Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485057/Gau-7742.inp" -scrdir="/scratch/webmo-13362/485057/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7743. 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 23-May-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6GB ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C15H10O 9-anthraldehyde C1 -------------------------- 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 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 C 9 B11 10 A10 1 D9 0 C 12 B12 9 A11 10 D10 0 C 13 B13 12 A12 9 D11 0 C 8 B14 9 A13 10 D12 0 H 15 B15 8 A14 9 D13 0 H 14 B16 15 A15 8 D14 0 H 13 B17 14 A16 15 D15 0 H 12 B18 9 A17 10 D16 0 C 7 B19 6 A18 1 D17 0 O 20 B20 7 A19 6 D18 0 H 20 B21 7 A20 6 D19 0 H 5 B22 6 A21 1 D20 0 H 4 B23 5 A22 6 D21 0 H 3 B24 4 A23 5 D22 0 H 2 B25 1 A24 6 D23 0 Variables: B1 1.42885 B2 1.3683 B3 1.42093 B4 1.3737 B5 1.44492 B6 1.42866 B7 1.42961 B8 1.44548 B9 1.39696 B10 1.08845 B11 1.42938 B12 1.36755 B13 1.42107 B14 1.43401 B15 1.08226 B16 1.08667 B17 1.08612 B18 1.0873 B19 1.48 B20 1.22271 B21 1.10493 B22 1.07993 B23 1.08687 B24 1.08642 B25 1.08735 A1 120.84957 A2 119.45749 A3 121.50146 A4 120.05725 A5 119.14055 A6 120.27433 A7 119.29108 A8 120.38179 A9 118.86652 A10 120.38253 A11 121.06218 A12 119.29036 A13 116.36841 A14 120.38071 A15 119.30309 A16 119.97055 A17 118.10944 A18 121.42749 A19 127.40836 A20 114.70959 A21 118.49331 A22 119.22185 A23 119.97087 A24 118.23577 D1 0.07965 D2 -0.04176 D3 -0.0493 D4 -179.30373 D5 -2.13281 D6 2.38759 D7 -179.83647 D8 0.24855 D9 178.89234 D10 -178.79602 D11 0.55102 D12 177.73208 D13 -176.96408 D14 -179.87801 D15 179.9516 D16 0.77416 D17 175.22675 D18 0. D19 -165.83326 D20 179.48987 D21 179.8456 D22 179.95449 D23 179.96814 The following ModRedundant input section has been read: D 6 7 20 21 S 60 6.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4288 estimate D2E/DX2 ! ! R2 R(1,6) 1.4449 estimate D2E/DX2 ! ! R3 R(1,10) 1.397 estimate D2E/DX2 ! ! R4 R(2,3) 1.3683 estimate D2E/DX2 ! ! R5 R(2,26) 1.0873 estimate D2E/DX2 ! ! R6 R(3,4) 1.4209 estimate D2E/DX2 ! ! R7 R(3,25) 1.0864 estimate D2E/DX2 ! ! R8 R(4,5) 1.3737 estimate D2E/DX2 ! ! R9 R(4,24) 1.0869 estimate D2E/DX2 ! ! R10 R(5,6) 1.4313 estimate D2E/DX2 ! ! R11 R(5,23) 1.0799 estimate D2E/DX2 ! ! R12 R(6,7) 1.4287 estimate D2E/DX2 ! ! R13 R(7,8) 1.4296 estimate D2E/DX2 ! ! R14 R(7,20) 1.48 estimate D2E/DX2 ! ! R15 R(8,9) 1.4455 estimate D2E/DX2 ! ! R16 R(8,15) 1.434 estimate D2E/DX2 ! ! R17 R(9,10) 1.3966 estimate D2E/DX2 ! ! R18 R(9,12) 1.4294 estimate D2E/DX2 ! ! R19 R(10,11) 1.0884 estimate D2E/DX2 ! ! R20 R(12,13) 1.3675 estimate D2E/DX2 ! ! R21 R(12,19) 1.0873 estimate D2E/DX2 ! ! R22 R(13,14) 1.4211 estimate D2E/DX2 ! ! R23 R(13,18) 1.0861 estimate D2E/DX2 ! ! R24 R(14,15) 1.3724 estimate D2E/DX2 ! ! R25 R(14,17) 1.0867 estimate D2E/DX2 ! ! R26 R(15,16) 1.0823 estimate D2E/DX2 ! ! R27 R(20,21) 1.2227 estimate D2E/DX2 ! ! R28 R(20,22) 1.1049 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0572 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.3818 estimate D2E/DX2 ! ! A3 A(6,1,10) 119.5606 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8496 estimate D2E/DX2 ! ! A5 A(1,2,26) 118.2358 estimate D2E/DX2 ! ! A6 A(3,2,26) 120.9147 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4575 estimate D2E/DX2 ! ! A8 A(2,3,25) 120.5716 estimate D2E/DX2 ! ! A9 A(4,3,25) 119.9709 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.5015 estimate D2E/DX2 ! ! A11 A(3,4,24) 119.2766 estimate D2E/DX2 ! ! A12 A(5,4,24) 119.2219 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.0862 estimate D2E/DX2 ! ! A14 A(4,5,23) 120.418 estimate D2E/DX2 ! ! A15 A(6,5,23) 118.4933 estimate D2E/DX2 ! ! A16 A(1,6,5) 117.0479 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.1406 estimate D2E/DX2 ! ! A18 A(5,6,7) 123.8073 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.2743 estimate D2E/DX2 ! ! A20 A(6,7,20) 121.4275 estimate D2E/DX2 ! ! A21 A(8,7,20) 118.2473 estimate D2E/DX2 ! ! A22 A(7,8,9) 119.2911 estimate D2E/DX2 ! ! A23 A(7,8,15) 124.3271 estimate D2E/DX2 ! ! A24 A(9,8,15) 116.3684 estimate D2E/DX2 ! ! A25 A(8,9,10) 119.3657 estimate D2E/DX2 ! ! A26 A(8,9,12) 120.2503 estimate D2E/DX2 ! ! A27 A(10,9,12) 120.3825 estimate D2E/DX2 ! ! A28 A(1,10,9) 122.3236 estimate D2E/DX2 ! ! A29 A(1,10,11) 118.8665 estimate D2E/DX2 ! ! A30 A(9,10,11) 118.8083 estimate D2E/DX2 ! ! A31 A(9,12,13) 121.0622 estimate D2E/DX2 ! ! A32 A(9,12,19) 118.1094 estimate D2E/DX2 ! ! A33 A(13,12,19) 120.827 estimate D2E/DX2 ! ! A34 A(12,13,14) 119.2904 estimate D2E/DX2 ! ! A35 A(12,13,18) 120.7355 estimate D2E/DX2 ! ! A36 A(14,13,18) 119.9705 estimate D2E/DX2 ! ! A37 A(13,14,15) 121.2987 estimate D2E/DX2 ! ! A38 A(13,14,17) 119.3958 estimate D2E/DX2 ! ! A39 A(15,14,17) 119.3031 estimate D2E/DX2 ! ! A40 A(8,15,14) 121.7022 estimate D2E/DX2 ! ! A41 A(8,15,16) 120.3807 estimate D2E/DX2 ! ! A42 A(14,15,16) 117.9039 estimate D2E/DX2 ! ! A43 A(7,20,21) 127.4084 estimate D2E/DX2 ! ! A44 A(7,20,22) 114.7096 estimate D2E/DX2 ! ! A45 A(21,20,22) 116.4686 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0493 estimate D2E/DX2 ! ! D2 D(6,1,2,26) 179.9681 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -179.8365 estimate D2E/DX2 ! ! D4 D(10,1,2,26) 0.181 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0191 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.3037 estimate D2E/DX2 ! ! D7 D(10,1,6,5) 179.7698 estimate D2E/DX2 ! ! D8 D(10,1,6,7) 0.4852 estimate D2E/DX2 ! ! D9 D(2,1,10,9) -179.284 estimate D2E/DX2 ! ! D10 D(2,1,10,11) 0.2485 estimate D2E/DX2 ! ! D11 D(6,1,10,9) 0.9277 estimate D2E/DX2 ! ! D12 D(6,1,10,11) -179.5397 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0796 estimate D2E/DX2 ! ! D14 D(1,2,3,25) -179.9166 estimate D2E/DX2 ! ! D15 D(26,2,3,4) -179.9383 estimate D2E/DX2 ! ! D16 D(26,2,3,25) 0.0655 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.0418 estimate D2E/DX2 ! ! D18 D(2,3,4,24) -179.9156 estimate D2E/DX2 ! ! D19 D(25,3,4,5) 179.9545 estimate D2E/DX2 ! ! D20 D(25,3,4,24) 0.0807 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0283 estimate D2E/DX2 ! ! D22 D(3,4,5,23) -179.4504 estimate D2E/DX2 ! ! D23 D(24,4,5,6) 179.8456 estimate D2E/DX2 ! ! D24 D(24,4,5,23) 0.4235 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0569 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 179.3049 estimate D2E/DX2 ! ! D27 D(23,5,6,1) 179.4899 estimate D2E/DX2 ! ! D28 D(23,5,6,7) -1.2621 estimate D2E/DX2 ! ! D29 D(1,6,7,8) -2.1328 estimate D2E/DX2 ! ! D30 D(1,6,7,20) 175.2268 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 178.634 estimate D2E/DX2 ! ! D32 D(5,6,7,20) -4.0064 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 2.3876 estimate D2E/DX2 ! ! D34 D(6,7,8,15) -176.2304 estimate D2E/DX2 ! ! D35 D(20,7,8,9) -175.0548 estimate D2E/DX2 ! ! D36 D(20,7,8,15) 6.3273 estimate D2E/DX2 ! ! D37 D(6,7,20,21) 0.0 Scan ! ! D38 D(6,7,20,22) -165.8333 estimate D2E/DX2 ! ! D39 D(8,7,20,21) 177.4114 estimate D2E/DX2 ! ! D40 D(8,7,20,22) 11.5782 estimate D2E/DX2 ! ! D41 D(7,8,9,10) -0.9941 estimate D2E/DX2 ! ! D42 D(7,8,9,12) 179.442 estimate D2E/DX2 ! ! D43 D(15,8,9,10) 177.7321 estimate D2E/DX2 ! ! D44 D(15,8,9,12) -1.8319 estimate D2E/DX2 ! ! D45 D(7,8,15,14) -179.6604 estimate D2E/DX2 ! ! D46 D(7,8,15,16) 1.6906 estimate D2E/DX2 ! ! D47 D(9,8,15,14) 1.6849 estimate D2E/DX2 ! ! D48 D(9,8,15,16) -176.9641 estimate D2E/DX2 ! ! D49 D(8,9,10,1) -0.671 estimate D2E/DX2 ! ! D50 D(8,9,10,11) 179.7961 estimate D2E/DX2 ! ! D51 D(12,9,10,1) 178.8923 estimate D2E/DX2 ! ! D52 D(12,9,10,11) -0.6405 estimate D2E/DX2 ! ! D53 D(8,9,12,13) 0.7635 estimate D2E/DX2 ! ! D54 D(8,9,12,19) -179.6664 estimate D2E/DX2 ! ! D55 D(10,9,12,13) -178.796 estimate D2E/DX2 ! ! D56 D(10,9,12,19) 0.7742 estimate D2E/DX2 ! ! D57 D(9,12,13,14) 0.551 estimate D2E/DX2 ! ! D58 D(9,12,13,18) 179.8642 estimate D2E/DX2 ! ! D59 D(19,12,13,14) -179.0075 estimate D2E/DX2 ! ! D60 D(19,12,13,18) 0.3057 estimate D2E/DX2 ! ! D61 D(12,13,14,15) -0.7299 estimate D2E/DX2 ! ! D62 D(12,13,14,17) 178.7065 estimate D2E/DX2 ! ! D63 D(18,13,14,15) 179.9516 estimate D2E/DX2 ! ! D64 D(18,13,14,17) -0.612 estimate D2E/DX2 ! ! D65 D(13,14,15,8) -0.4411 estimate D2E/DX2 ! ! D66 D(13,14,15,16) 178.2401 estimate D2E/DX2 ! ! D67 D(17,14,15,8) -179.878 estimate D2E/DX2 ! ! D68 D(17,14,15,16) -1.1968 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 optimizations in scan= 61 Number of steps in this run= 151 maximum allowed number of steps= 156. 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 1.428845 3 6 0 1.174708 0.000000 2.130490 4 6 0 2.409061 0.001720 1.426629 5 6 0 2.452414 0.002536 0.053616 6 6 0 1.250614 0.001076 -0.723709 7 6 0 1.227790 0.016220 -2.152110 8 6 0 -0.017576 -0.015846 -2.853408 9 6 0 -1.252529 -0.011172 -2.102222 10 6 0 -1.205119 0.003440 -0.706527 11 1 0 -2.140502 0.010244 -0.149991 12 6 0 -2.509374 -0.030817 -2.782717 13 6 0 -2.571880 -0.069893 -4.148275 14 6 0 -1.365623 -0.103121 -4.898787 15 6 0 -0.140477 -0.081822 -4.280618 16 1 0 0.742410 -0.138491 -4.903978 17 1 0 -1.413368 -0.155550 -5.983138 18 1 0 -3.529831 -0.086876 -4.659838 19 1 0 -3.416589 -0.020997 -2.183476 20 6 0 2.474337 0.123116 -2.942736 21 8 0 3.618004 0.207566 -2.518586 22 1 0 2.325083 0.370512 -4.009222 23 1 0 3.400458 -0.005090 -0.463501 24 1 0 3.340397 0.000318 1.986904 25 1 0 1.169439 -0.001362 3.216901 26 1 0 -0.957961 -0.000292 1.943270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428845 0.000000 3 C 2.432884 1.368300 0.000000 4 C 2.799795 2.409063 1.420933 0.000000 5 C 2.453002 2.811689 2.438430 1.373698 0.000000 6 C 1.444919 2.489483 2.855209 2.442531 1.431280 7 C 2.477763 3.785627 4.282959 3.768685 2.522919 8 C 2.853506 4.282318 5.124551 4.920121 3.814706 9 C 2.447099 3.746651 4.879289 5.085293 4.286541 10 C 1.396962 2.451966 3.703006 4.196744 3.735689 11 H 2.145775 2.659808 4.023843 4.815011 4.597434 12 C 3.747189 4.902567 6.141092 6.473845 5.715352 13 C 4.881356 6.141964 7.311956 7.476260 6.550166 14 C 5.086618 6.474140 7.474935 7.366826 6.254189 15 C 4.283704 5.711777 6.545128 6.251383 5.051315 16 H 4.961789 6.377695 7.049099 6.547822 5.246117 17 H 6.149776 7.547138 8.517822 8.339086 7.170193 18 H 5.846481 7.038417 8.261282 8.504315 7.616555 19 H 4.054761 4.972161 6.300060 6.853582 6.280950 20 C 3.846712 5.024761 5.238493 4.371539 2.998858 21 O 4.413197 5.358661 5.256109 4.131421 2.831406 22 H 4.649425 5.925864 6.257532 5.448994 4.081455 23 H 3.431905 3.891544 3.418008 2.134363 1.079933 24 H 3.886649 3.386691 2.170443 1.086874 2.127467 25 H 3.422870 2.136523 1.086424 2.177555 3.413562 26 H 2.166561 1.087346 2.140871 3.406429 3.898904 6 7 8 9 10 6 C 0.000000 7 C 1.428663 0.000000 8 C 2.478751 1.429609 0.000000 9 C 2.857651 2.480972 1.445480 0.000000 10 C 2.455794 2.830003 2.453513 1.396577 0.000000 11 H 3.439317 3.918406 3.437435 2.144799 1.088448 12 C 4.286961 3.790287 2.492846 1.429377 2.452105 13 C 5.132655 4.292969 2.864276 2.435255 3.703923 14 C 4.928167 3.779454 2.451209 2.800361 4.196685 15 C 3.820157 2.532254 1.434010 2.446847 3.730262 16 H 4.213359 2.798626 2.190310 3.441777 4.629428 17 H 5.897704 4.656393 3.429718 3.886929 5.283111 18 H 6.193020 5.379060 3.950212 3.425381 4.587059 19 H 4.890213 4.644634 3.464409 2.165607 2.659431 20 C 2.537020 1.479998 2.497382 3.822829 4.307360 21 O 2.978046 2.425704 3.657794 4.893189 5.156330 22 H 3.476429 2.185964 2.640687 4.072056 4.848181 23 H 2.165543 2.751788 4.170698 4.933126 4.611992 24 H 3.422662 4.647020 5.891083 6.149476 5.283587 25 H 3.941447 5.369356 6.185293 5.844578 4.586047 26 H 3.462741 4.642188 4.888014 4.056217 2.661301 11 12 13 14 15 11 H 0.000000 12 C 2.658759 0.000000 13 C 4.022286 1.367546 0.000000 14 C 4.812936 2.406481 1.421067 0.000000 15 C 4.590278 2.803210 2.435032 1.372432 0.000000 16 H 5.561807 3.883998 3.400046 2.108336 1.082256 17 H 5.880630 3.385186 2.171684 1.086666 2.127031 18 H 4.719998 2.137301 1.086119 2.177420 3.410507 19 H 2.400924 1.087302 2.139242 3.403839 3.890323 20 C 5.395266 4.988655 5.191810 4.315392 2.944347 21 O 6.229733 6.137699 6.406835 5.531584 4.161091 22 H 5.913113 5.003735 4.918694 3.825829 2.521358 23 H 5.549843 6.348664 7.017876 6.511290 5.207157 24 H 5.882743 7.547852 8.520585 8.340867 7.169732 25 H 4.721419 7.037751 8.261233 8.503016 7.611513 26 H 2.404216 4.974210 6.302103 6.854962 6.277874 16 17 18 19 20 16 H 0.000000 17 H 2.410862 0.000000 18 H 4.279522 2.497049 0.000000 19 H 4.971138 4.297491 2.479825 0.000000 20 C 2.629540 4.943273 6.248405 5.941402 0.000000 21 O 3.752184 6.119614 7.467476 7.046278 1.222706 22 H 1.887995 4.260176 5.908682 6.037667 1.104932 23 H 5.176953 7.325431 8.102150 7.030696 2.649668 24 H 7.365667 9.281386 9.559645 7.940364 5.006644 25 H 8.133254 9.556954 9.172429 7.084921 6.297569 26 H 7.056568 7.940997 7.086822 4.803677 5.972348 21 22 23 24 25 21 O 0.000000 22 H 1.979947 0.000000 23 H 2.077480 3.724197 0.000000 24 H 4.518790 6.092736 2.451147 0.000000 25 H 6.239786 7.327390 4.303814 2.495186 0.000000 26 H 6.394593 6.807939 4.978793 4.298579 2.479509 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9725699 0.4414378 0.3038658 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4625030328 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.843810021 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.13638 -10.26716 -10.21990 -10.21311 -10.21115 Alpha occ. eigenvalues -- -10.21032 -10.20859 -10.20765 -10.20397 -10.20331 Alpha occ. eigenvalues -- -10.20105 -10.20097 -10.19892 -10.19709 -10.19593 Alpha occ. eigenvalues -- -10.18475 -1.03119 -0.89010 -0.85684 -0.80977 Alpha occ. eigenvalues -- -0.79822 -0.75791 -0.74737 -0.71822 -0.66198 Alpha occ. eigenvalues -- -0.63877 -0.62409 -0.59797 -0.56905 -0.54542 Alpha occ. eigenvalues -- -0.53077 -0.50477 -0.47508 -0.47148 -0.46787 Alpha occ. eigenvalues -- -0.45465 -0.44284 -0.42211 -0.41845 -0.41509 Alpha occ. eigenvalues -- -0.40797 -0.39890 -0.38583 -0.37820 -0.36795 Alpha occ. eigenvalues -- -0.35349 -0.34678 -0.34254 -0.31029 -0.30105 Alpha occ. eigenvalues -- -0.26235 -0.24933 -0.24073 -0.20656 Alpha virt. eigenvalues -- -0.08795 -0.02294 -0.02033 0.00039 0.05228 Alpha virt. eigenvalues -- 0.07303 0.08813 0.09690 0.10971 0.12945 Alpha virt. eigenvalues -- 0.14690 0.15221 0.15896 0.16837 0.18049 Alpha virt. eigenvalues -- 0.19561 0.21377 0.22302 0.23121 0.24219 Alpha virt. eigenvalues -- 0.26189 0.27331 0.29238 0.30400 0.31562 Alpha virt. eigenvalues -- 0.31768 0.33491 0.35951 0.39131 0.41037 Alpha virt. eigenvalues -- 0.45145 0.47230 0.48496 0.49278 0.49440 Alpha virt. eigenvalues -- 0.51851 0.52223 0.53211 0.54090 0.54300 Alpha virt. eigenvalues -- 0.55091 0.55502 0.56335 0.57136 0.57422 Alpha virt. eigenvalues -- 0.58237 0.58985 0.59294 0.59674 0.60506 Alpha virt. eigenvalues -- 0.60903 0.61742 0.62066 0.62226 0.62727 Alpha virt. eigenvalues -- 0.63210 0.64420 0.67065 0.67548 0.68919 Alpha virt. eigenvalues -- 0.72479 0.72578 0.74336 0.79721 0.80990 Alpha virt. eigenvalues -- 0.82033 0.82071 0.82980 0.83177 0.83409 Alpha virt. eigenvalues -- 0.84939 0.85542 0.88357 0.88513 0.89035 Alpha virt. eigenvalues -- 0.91381 0.91868 0.92535 0.93555 0.95262 Alpha virt. eigenvalues -- 0.96418 0.98106 0.98977 1.01079 1.02146 Alpha virt. eigenvalues -- 1.03427 1.05309 1.06515 1.09132 1.10841 Alpha virt. eigenvalues -- 1.13165 1.15331 1.16893 1.18259 1.19849 Alpha virt. eigenvalues -- 1.22110 1.23537 1.24584 1.25829 1.29714 Alpha virt. eigenvalues -- 1.31977 1.34420 1.35881 1.38145 1.39621 Alpha virt. eigenvalues -- 1.42367 1.43226 1.45204 1.45649 1.46626 Alpha virt. eigenvalues -- 1.47954 1.48213 1.49187 1.49775 1.50649 Alpha virt. eigenvalues -- 1.51660 1.53186 1.55350 1.61439 1.68080 Alpha virt. eigenvalues -- 1.71589 1.72410 1.72964 1.74062 1.77738 Alpha virt. eigenvalues -- 1.79880 1.81570 1.82635 1.85440 1.87324 Alpha virt. eigenvalues -- 1.89756 1.90071 1.90866 1.91357 1.92191 Alpha virt. eigenvalues -- 1.92568 1.94075 1.95868 1.96198 1.99687 Alpha virt. eigenvalues -- 2.00669 2.04849 2.05414 2.07768 2.10531 Alpha virt. eigenvalues -- 2.12467 2.13346 2.14749 2.17400 2.20807 Alpha virt. eigenvalues -- 2.21201 2.22676 2.24192 2.26182 2.26624 Alpha virt. eigenvalues -- 2.30195 2.31485 2.31995 2.35626 2.35765 Alpha virt. eigenvalues -- 2.38042 2.40995 2.42295 2.46593 2.50255 Alpha virt. eigenvalues -- 2.55517 2.59315 2.60447 2.64628 2.65352 Alpha virt. eigenvalues -- 2.65706 2.65899 2.66987 2.68146 2.72771 Alpha virt. eigenvalues -- 2.73041 2.75025 2.81006 2.82404 2.83947 Alpha virt. eigenvalues -- 2.87830 2.92595 2.93691 2.98230 3.01369 Alpha virt. eigenvalues -- 3.11033 3.19388 3.29185 3.44807 3.47853 Alpha virt. eigenvalues -- 3.98998 4.05743 4.07641 4.09378 4.10290 Alpha virt. eigenvalues -- 4.11500 4.12572 4.16660 4.24242 4.29878 Alpha virt. eigenvalues -- 4.32786 4.34374 4.43684 4.48948 4.64920 Alpha virt. eigenvalues -- 4.86537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.792165 0.437994 -0.003705 -0.038707 -0.050008 0.427003 2 C 0.437994 5.072422 0.529539 -0.020949 -0.065328 -0.025650 3 C -0.003705 0.529539 4.908548 0.473537 -0.016931 -0.037799 4 C -0.038707 -0.020949 0.473537 4.939104 0.494396 -0.007346 5 C -0.050008 -0.065328 -0.016931 0.494396 5.155455 0.462282 6 C 0.427003 -0.025650 -0.037799 -0.007346 0.462282 4.895709 7 C 0.000024 0.013959 -0.000932 0.008596 -0.086327 0.356053 8 C -0.049716 0.000225 0.000011 -0.000200 0.011120 -0.006172 9 C 0.023509 0.007297 -0.000339 0.000051 -0.001094 -0.046421 10 C 0.370009 -0.080755 0.008384 -0.000812 0.016595 -0.013376 11 H -0.040675 -0.007253 0.000208 0.000023 -0.000233 0.003812 12 C 0.007525 -0.000275 0.000002 0.000000 -0.000008 -0.000052 13 C -0.000339 0.000002 -0.000000 -0.000000 0.000000 0.000023 14 C 0.000039 0.000000 -0.000000 -0.000000 0.000001 -0.000166 15 C -0.001149 -0.000006 0.000000 0.000000 -0.000042 0.010185 16 H 0.000017 0.000000 -0.000000 0.000000 0.000002 -0.000244 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000003 18 H 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 19 H 0.000350 -0.000004 -0.000000 -0.000000 -0.000000 0.000006 20 C 0.006888 -0.000094 -0.000016 0.000492 -0.014792 -0.062547 21 O 0.000004 0.000000 -0.000008 0.001287 -0.013404 -0.016439 22 H -0.000102 0.000001 -0.000000 0.000017 0.000211 0.003552 23 H 0.005150 0.000330 0.004018 -0.040678 0.336302 -0.022374 24 H 0.000950 0.004330 -0.042965 0.359920 -0.036160 0.002711 25 H 0.002718 -0.036170 0.357631 -0.039959 0.003767 0.000900 26 H -0.044179 0.356516 -0.044483 0.004661 0.000273 0.004339 7 8 9 10 11 12 1 C 0.000024 -0.049716 0.023509 0.370009 -0.040675 0.007525 2 C 0.013959 0.000225 0.007297 -0.080755 -0.007253 -0.000275 3 C -0.000932 0.000011 -0.000339 0.008384 0.000208 0.000002 4 C 0.008596 -0.000200 0.000051 -0.000812 0.000023 0.000000 5 C -0.086327 0.011120 -0.001094 0.016595 -0.000233 -0.000008 6 C 0.356053 -0.006172 -0.046421 -0.013376 0.003812 -0.000052 7 C 5.541121 0.293153 0.005279 -0.108411 0.000713 0.013494 8 C 0.293153 4.943310 0.439365 -0.016292 0.003964 -0.028444 9 C 0.005279 0.439365 4.760264 0.378487 -0.041594 0.441239 10 C -0.108411 -0.016292 0.378487 5.460252 0.347532 -0.079296 11 H 0.000713 0.003964 -0.041594 0.347532 0.586733 -0.007308 12 C 0.013494 -0.028444 0.441239 -0.079296 -0.007308 5.063540 13 C -0.000738 -0.037176 -0.005503 0.008284 0.000205 0.533050 14 C 0.007083 -0.008233 -0.033363 -0.000583 0.000023 -0.023449 15 C -0.089179 0.439564 -0.047708 0.016354 -0.000223 -0.065039 16 H -0.013714 -0.032888 0.004177 -0.000188 0.000002 0.000577 17 H -0.000188 0.002897 0.000959 0.000007 0.000000 0.004283 18 H 0.000016 0.000984 0.002508 -0.000214 -0.000017 -0.035580 19 H -0.000145 0.004487 -0.043178 -0.008817 0.006996 0.356494 20 C 0.282638 -0.038419 0.006120 -0.000532 0.000011 -0.000112 21 O -0.053177 0.004235 -0.000037 -0.000004 -0.000000 0.000000 22 H -0.113919 0.000099 -0.000087 -0.000016 -0.000000 -0.000004 23 H -0.016440 -0.000161 0.000023 -0.000175 0.000002 0.000000 24 H -0.000184 0.000003 -0.000001 0.000008 -0.000000 0.000000 25 H 0.000017 -0.000001 0.000004 -0.000212 -0.000017 -0.000000 26 H -0.000160 0.000006 0.000370 -0.008807 0.007011 -0.000004 13 14 15 16 17 18 1 C -0.000339 0.000039 -0.001149 0.000017 -0.000000 0.000004 2 C 0.000002 0.000000 -0.000006 0.000000 0.000000 -0.000000 3 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000001 -0.000042 0.000002 -0.000000 0.000000 6 C 0.000023 -0.000166 0.010185 -0.000244 0.000003 -0.000001 7 C -0.000738 0.007083 -0.089179 -0.013714 -0.000188 0.000016 8 C -0.037176 -0.008233 0.439564 -0.032888 0.002897 0.000984 9 C -0.005503 -0.033363 -0.047708 0.004177 0.000959 0.002508 10 C 0.008284 -0.000583 0.016354 -0.000188 0.000007 -0.000214 11 H 0.000205 0.000023 -0.000223 0.000002 0.000000 -0.000017 12 C 0.533050 -0.023449 -0.065039 0.000577 0.004283 -0.035580 13 C 4.905384 0.481635 -0.021410 0.004456 -0.041261 0.357429 14 C 0.481635 4.887487 0.538462 -0.041193 0.358478 -0.039956 15 C -0.021410 0.538462 5.115795 0.349244 -0.036147 0.004166 16 H 0.004456 -0.041193 0.349244 0.579356 -0.005847 -0.000190 17 H -0.041261 0.358478 -0.036147 -0.005847 0.583839 -0.004526 18 H 0.357429 -0.039956 0.004166 -0.000190 -0.004526 0.583648 19 H -0.045009 0.004693 0.000334 0.000018 -0.000190 -0.005334 20 C -0.000002 0.000450 -0.016754 0.003930 0.000005 0.000000 21 O 0.000000 -0.000004 0.000096 -0.000005 -0.000000 0.000000 22 H -0.000007 0.000663 -0.000442 0.008133 0.000009 0.000000 23 H -0.000000 0.000000 0.000005 0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000350 0.006888 0.000004 -0.000102 0.005150 0.000950 2 C -0.000004 -0.000094 0.000000 0.000001 0.000330 0.004330 3 C -0.000000 -0.000016 -0.000008 -0.000000 0.004018 -0.042965 4 C -0.000000 0.000492 0.001287 0.000017 -0.040678 0.359920 5 C -0.000000 -0.014792 -0.013404 0.000211 0.336302 -0.036160 6 C 0.000006 -0.062547 -0.016439 0.003552 -0.022374 0.002711 7 C -0.000145 0.282638 -0.053177 -0.113919 -0.016440 -0.000184 8 C 0.004487 -0.038419 0.004235 0.000099 -0.000161 0.000003 9 C -0.043178 0.006120 -0.000037 -0.000087 0.000023 -0.000001 10 C -0.008817 -0.000532 -0.000004 -0.000016 -0.000175 0.000008 11 H 0.006996 0.000011 -0.000000 -0.000000 0.000002 -0.000000 12 C 0.356494 -0.000112 0.000000 -0.000004 0.000000 0.000000 13 C -0.045009 -0.000002 0.000000 -0.000007 -0.000000 0.000000 14 C 0.004693 0.000450 -0.000004 0.000663 0.000000 -0.000000 15 C 0.000334 -0.016754 0.000096 -0.000442 0.000005 -0.000000 16 H 0.000018 0.003930 -0.000005 0.008133 0.000000 0.000000 17 H -0.000190 0.000005 -0.000000 0.000009 0.000000 -0.000000 18 H -0.005334 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.593170 0.000001 -0.000000 -0.000000 0.000000 -0.000000 20 C 0.000001 4.765637 0.509683 0.361658 -0.000146 -0.000002 21 O -0.000000 0.509683 8.015388 -0.054665 0.033220 0.000001 22 H -0.000000 0.361658 -0.054665 0.684541 0.000766 -0.000000 23 H 0.000000 -0.000146 0.033220 0.000766 0.512189 -0.004946 24 H -0.000000 -0.000002 0.000001 -0.000000 -0.004946 0.583434 25 H -0.000000 0.000000 0.000000 0.000000 -0.000144 -0.004613 26 H 0.000004 0.000001 -0.000000 -0.000000 0.000013 -0.000189 25 26 1 C 0.002718 -0.044179 2 C -0.036170 0.356516 3 C 0.357631 -0.044483 4 C -0.039959 0.004661 5 C 0.003767 0.000273 6 C 0.000900 0.004339 7 C 0.000017 -0.000160 8 C -0.000001 0.000006 9 C 0.000004 0.000370 10 C -0.000212 -0.008807 11 H -0.000017 0.007011 12 C -0.000000 -0.000004 13 C -0.000000 -0.000000 14 C 0.000000 0.000000 15 C -0.000000 -0.000000 16 H -0.000000 0.000000 17 H 0.000000 -0.000000 18 H -0.000000 -0.000000 19 H -0.000000 0.000004 20 C 0.000000 0.000001 21 O 0.000000 -0.000000 22 H 0.000000 -0.000000 23 H -0.000144 0.000013 24 H -0.004613 -0.000189 25 H 0.586228 -0.005375 26 H -0.005375 0.596565 Mulliken charges: 1 1 C 0.154232 2 C -0.186132 3 C -0.134703 4 C -0.133433 5 C -0.196077 6 C 0.072010 7 C -0.038633 8 C 0.074278 9 C 0.149672 10 C -0.287421 11 H 0.140087 12 C -0.180634 13 C -0.139023 14 C -0.132068 15 C -0.196107 16 H 0.144357 17 H 0.137679 18 H 0.137063 19 H 0.136125 20 C 0.195900 21 O -0.426173 22 H 0.109593 23 H 0.193045 24 H 0.137700 25 H 0.135225 26 H 0.133437 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.154232 2 C -0.052695 3 C 0.000522 4 C 0.004267 5 C -0.003032 6 C 0.072010 7 C -0.038633 8 C 0.074278 9 C 0.149672 10 C -0.147334 12 C -0.044509 13 C -0.001960 14 C 0.005611 15 C -0.051750 20 C 0.305493 21 O -0.426173 Electronic spatial extent (au): = 4470.6316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5358 Y= -0.2126 Z= 0.3679 Tot= 3.5613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.4653 YY= -95.0943 ZZ= -76.6368 XY= -0.8142 XZ= 9.9232 YZ= 0.7398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7331 YY= -6.3622 ZZ= 12.0953 XY= -0.8142 XZ= 9.9232 YZ= 0.7398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -155.7732 YYY= -0.1241 ZZZ= 358.5209 XYY= -26.9968 XXY= -4.5978 XXZ= 165.0941 XZZ= -49.8314 YZZ= -3.4543 YYZ= 147.4351 XYZ= 1.4985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2131.4061 YYYY= -99.6297 ZZZZ= -3459.7285 XXXY= -42.2714 XXXZ= -33.5064 YYYX= -26.7803 YYYZ= -8.9803 ZZZX= -157.4841 ZZZY= 10.3654 XXYY= -368.1286 XXZZ= -982.2128 YYZZ= -725.3074 XXYZ= 9.8585 YYXZ= -111.6467 ZZXY= -9.4882 N-N= 9.644625030328D+02 E-N=-3.443399368503D+03 KE= 6.466086814422D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128010 0.000195935 0.000048870 2 6 -0.000083184 0.000007595 -0.000087595 3 6 0.000134563 0.000166096 0.000034301 4 6 -0.000236074 -0.000168178 0.000170149 5 6 0.000125732 -0.000898974 0.000009602 6 6 -0.000043663 0.000433689 0.000113864 7 6 0.000495470 -0.006229453 -0.000281901 8 6 0.000175414 -0.001551675 -0.000255000 9 6 0.000000729 0.000453573 -0.000006626 10 6 -0.000022298 -0.000080399 -0.000053371 11 1 -0.000008543 -0.000034245 -0.000003373 12 6 -0.000031000 0.000085748 -0.000029945 13 6 -0.000055294 -0.000020527 0.000031643 14 6 0.000036865 -0.000038805 0.000073097 15 6 -0.000089857 -0.000114851 -0.000128438 16 1 -0.000044536 0.000068080 0.000092280 17 1 0.000004480 -0.000020258 0.000000591 18 1 -0.000002640 0.000016766 0.000004643 19 1 0.000004249 0.000062123 0.000000043 20 6 -0.001415102 0.024447031 0.001049710 21 8 0.002570668 -0.009253830 0.001041163 22 1 -0.001448683 -0.007919739 -0.001926921 23 1 -0.000181228 0.000459639 0.000091730 24 1 0.000001750 -0.000062429 0.000002818 25 1 -0.000010682 0.000033042 0.000007529 26 1 -0.000005146 -0.000035953 0.000001136 ------------------------------------------------------------------- Cartesian Forces: Max 0.024447031 RMS 0.003214690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008504367 RMS 0.001387952 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01139 0.01463 0.01636 0.01644 0.01664 Eigenvalues --- 0.01675 0.01746 0.01778 0.01951 0.01964 Eigenvalues --- 0.01970 0.01975 0.01997 0.02078 0.02089 Eigenvalues --- 0.02132 0.02136 0.02141 0.02187 0.02191 Eigenvalues --- 0.02297 0.02306 0.15996 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22085 Eigenvalues --- 0.22492 0.22570 0.23553 0.24459 0.24536 Eigenvalues --- 0.24969 0.24972 0.24995 0.33143 0.34533 Eigenvalues --- 0.34570 0.34993 0.35121 0.35126 0.35176 Eigenvalues --- 0.35201 0.35229 0.35265 0.35723 0.36002 Eigenvalues --- 0.37185 0.38541 0.38825 0.39238 0.40237 Eigenvalues --- 0.40407 0.40838 0.41660 0.41721 0.44767 Eigenvalues --- 0.45710 0.48632 0.48809 0.50275 0.50442 Eigenvalues --- 0.941941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.22599916D-03 EMin= 1.13930095D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03495993 RMS(Int)= 0.02524449 Iteration 2 RMS(Cart)= 0.03041574 RMS(Int)= 0.00509356 Iteration 3 RMS(Cart)= 0.00309256 RMS(Int)= 0.00409745 Iteration 4 RMS(Cart)= 0.00002060 RMS(Int)= 0.00409741 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00409741 Iteration 1 RMS(Cart)= 0.00015520 RMS(Int)= 0.00012997 Iteration 2 RMS(Cart)= 0.00006635 RMS(Int)= 0.00014501 Iteration 3 RMS(Cart)= 0.00002836 RMS(Int)= 0.00015911 Iteration 4 RMS(Cart)= 0.00001212 RMS(Int)= 0.00016617 Iteration 5 RMS(Cart)= 0.00000518 RMS(Int)= 0.00016934 Iteration 6 RMS(Cart)= 0.00000222 RMS(Int)= 0.00017073 Iteration 7 RMS(Cart)= 0.00000095 RMS(Int)= 0.00017133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70013 -0.00006 0.00000 -0.00016 -0.00017 2.69996 R2 2.73050 0.00012 0.00000 0.00030 0.00030 2.73080 R3 2.63988 -0.00002 0.00000 0.00017 0.00007 2.63995 R4 2.58571 -0.00005 0.00000 -0.00007 -0.00008 2.58563 R5 2.05479 0.00001 0.00000 0.00002 0.00002 2.05480 R6 2.68517 -0.00017 0.00000 -0.00034 -0.00034 2.68483 R7 2.05304 0.00001 0.00000 0.00002 0.00002 2.05307 R8 2.59591 0.00019 0.00000 0.00039 0.00039 2.59631 R9 2.05389 0.00000 0.00000 0.00001 0.00001 2.05390 R10 2.70473 0.00008 0.00000 0.00016 0.00017 2.70490 R11 2.04078 -0.00021 0.00000 -0.00056 -0.00056 2.04021 R12 2.69978 0.00050 0.00000 0.00100 0.00111 2.70089 R13 2.70157 0.00021 0.00000 0.00025 0.00035 2.70192 R14 2.79679 0.00019 0.00000 0.00054 0.00054 2.79733 R15 2.73156 -0.00003 0.00000 -0.00020 -0.00020 2.73136 R16 2.70989 0.00002 0.00000 -0.00001 0.00000 2.70989 R17 2.63915 -0.00017 0.00000 -0.00018 -0.00029 2.63886 R18 2.70113 0.00002 0.00000 0.00002 0.00002 2.70115 R19 2.05687 0.00001 0.00000 0.00002 0.00002 2.05688 R20 2.58429 -0.00008 0.00000 -0.00011 -0.00012 2.58417 R21 2.05470 -0.00000 0.00000 -0.00001 -0.00001 2.05469 R22 2.68543 0.00000 0.00000 0.00009 0.00008 2.68551 R23 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R24 2.59352 -0.00002 0.00000 -0.00002 -0.00002 2.59350 R25 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R26 2.04517 -0.00009 0.00000 -0.00025 -0.00025 2.04491 R27 2.31058 0.00213 0.00000 0.00224 0.00224 2.31282 R28 2.08802 0.00028 0.00000 0.00083 0.00083 2.08885 A1 2.09539 0.00018 0.00000 0.00063 0.00066 2.09605 A2 2.10106 -0.00031 0.00000 -0.00092 -0.00088 2.10018 A3 2.08673 0.00012 0.00000 0.00031 0.00022 2.08695 A4 2.10922 0.00003 0.00000 0.00001 -0.00000 2.10922 A5 2.06360 -0.00002 0.00000 -0.00002 -0.00001 2.06359 A6 2.11036 -0.00001 0.00000 0.00000 0.00001 2.11037 A7 2.08493 -0.00009 0.00000 -0.00038 -0.00039 2.08454 A8 2.10437 0.00003 0.00000 0.00012 0.00012 2.10449 A9 2.09389 0.00006 0.00000 0.00026 0.00026 2.09415 A10 2.12060 0.00010 0.00000 0.00043 0.00044 2.12104 A11 2.08177 -0.00005 0.00000 -0.00022 -0.00023 2.08154 A12 2.08081 -0.00005 0.00000 -0.00020 -0.00021 2.08061 A13 2.11335 0.00005 0.00000 0.00007 0.00008 2.11344 A14 2.10169 -0.00002 0.00000 0.00005 0.00002 2.10171 A15 2.06810 -0.00003 0.00000 -0.00004 -0.00006 2.06804 A16 2.04287 -0.00027 0.00000 -0.00077 -0.00082 2.04206 A17 2.07939 -0.00019 0.00000 -0.00167 -0.00154 2.07786 A18 2.16085 0.00046 0.00000 0.00240 0.00232 2.16317 A19 2.09918 -0.00010 0.00000 0.00006 -0.00116 2.09802 A20 2.11931 0.00110 0.00000 0.00601 0.00439 2.12370 A21 2.06380 -0.00099 0.00000 -0.00209 -0.00368 2.06012 A22 2.08202 0.00008 0.00000 -0.00069 -0.00063 2.08139 A23 2.16992 0.00006 0.00000 0.00123 0.00114 2.17105 A24 2.03101 -0.00014 0.00000 -0.00025 -0.00030 2.03071 A25 2.08332 -0.00000 0.00000 -0.00036 -0.00048 2.08284 A26 2.09876 0.00010 0.00000 0.00030 0.00035 2.09911 A27 2.10107 -0.00010 0.00000 0.00000 0.00004 2.10111 A28 2.13495 0.00008 0.00000 0.00022 -0.00000 2.13495 A29 2.07461 -0.00003 0.00000 -0.00012 -0.00006 2.07455 A30 2.07360 -0.00005 0.00000 -0.00022 -0.00017 2.07343 A31 2.11293 -0.00000 0.00000 -0.00013 -0.00014 2.11279 A32 2.06140 -0.00000 0.00000 0.00004 0.00004 2.06144 A33 2.10883 0.00000 0.00000 0.00007 0.00007 2.10890 A34 2.08201 -0.00006 0.00000 -0.00018 -0.00019 2.08182 A35 2.10723 0.00002 0.00000 0.00005 0.00006 2.10729 A36 2.09388 0.00003 0.00000 0.00012 0.00012 2.09400 A37 2.11706 0.00004 0.00000 0.00019 0.00020 2.11726 A38 2.08385 -0.00001 0.00000 -0.00005 -0.00005 2.08380 A39 2.08223 -0.00003 0.00000 -0.00012 -0.00012 2.08211 A40 2.12410 0.00005 0.00000 -0.00005 -0.00002 2.12408 A41 2.10104 -0.00008 0.00000 -0.00027 -0.00029 2.10075 A42 2.05781 0.00003 0.00000 0.00041 0.00039 2.05820 A43 2.22370 0.00103 0.00000 0.02199 -0.00578 2.21791 A44 2.00206 0.00004 0.00000 0.02815 0.00023 2.00229 A45 2.03276 0.00212 0.00000 0.04124 0.01284 2.04561 D1 -0.00086 -0.00005 0.00000 -0.00503 -0.00502 -0.00588 D2 3.14104 -0.00001 0.00000 -0.00085 -0.00086 3.14018 D3 -3.13874 -0.00007 0.00000 -0.01248 -0.01247 3.13198 D4 0.00316 -0.00003 0.00000 -0.00831 -0.00830 -0.00514 D5 -0.00033 0.00008 0.00000 0.00789 0.00789 0.00755 D6 -3.12944 0.00001 0.00000 0.01038 0.01031 -3.11913 D7 3.13757 0.00010 0.00000 0.01528 0.01527 -3.13034 D8 0.00847 0.00002 0.00000 0.01777 0.01770 0.02617 D9 -3.12910 0.00015 0.00000 0.02190 0.02179 -3.10730 D10 0.00434 0.00004 0.00000 0.00521 0.00520 0.00954 D11 0.01619 0.00013 0.00000 0.01448 0.01438 0.03058 D12 -3.13356 0.00002 0.00000 -0.00221 -0.00221 -3.13576 D13 0.00139 -0.00003 0.00000 -0.00136 -0.00136 0.00003 D14 -3.14014 0.00000 0.00000 0.00126 0.00125 -3.13888 D15 -3.14052 -0.00007 0.00000 -0.00565 -0.00564 3.13703 D16 0.00114 -0.00004 0.00000 -0.00303 -0.00303 -0.00188 D17 -0.00073 0.00008 0.00000 0.00477 0.00477 0.00404 D18 -3.14012 0.00000 0.00000 0.00047 0.00048 -3.13964 D19 3.14080 0.00005 0.00000 0.00217 0.00216 -3.14022 D20 0.00141 -0.00003 0.00000 -0.00213 -0.00213 -0.00072 D21 -0.00049 -0.00005 0.00000 -0.00161 -0.00160 -0.00209 D22 -3.13200 -0.00025 0.00000 -0.01186 -0.01184 3.13934 D23 3.13890 0.00003 0.00000 0.00269 0.00269 3.14158 D24 0.00739 -0.00017 0.00000 -0.00757 -0.00756 -0.00017 D25 0.00099 -0.00003 0.00000 -0.00465 -0.00465 -0.00366 D26 3.12946 0.00004 0.00000 -0.00730 -0.00724 3.12222 D27 3.13269 0.00016 0.00000 0.00541 0.00540 3.13808 D28 -0.02203 0.00024 0.00000 0.00276 0.00281 -0.01922 D29 -0.03722 -0.00029 0.00000 -0.05462 -0.05432 -0.09154 D30 3.05828 -0.00016 0.00000 0.04858 0.04842 3.10670 D31 3.11775 -0.00036 0.00000 -0.05193 -0.05169 3.06606 D32 -0.06993 -0.00023 0.00000 0.05127 0.05105 -0.01888 D33 0.04167 0.00041 0.00000 0.05947 0.05915 0.10082 D34 -3.07580 0.00021 0.00000 0.04453 0.04422 -3.03158 D35 -3.05528 0.00023 0.00000 -0.04071 -0.04011 -3.09539 D36 0.11043 0.00003 0.00000 -0.05564 -0.05504 0.05539 D37 -0.00000 0.00835 0.00000 0.00000 -0.00001 -0.00001 D38 -2.89434 -0.00766 0.00000 -0.45631 -0.45368 2.93517 D39 3.09641 0.00850 0.00000 0.10122 0.10064 -3.08613 D40 0.20208 -0.00751 0.00000 -0.35509 -0.35303 -0.15095 D41 -0.01735 -0.00027 0.00000 -0.02737 -0.02724 -0.04459 D42 3.13185 -0.00020 0.00000 -0.01847 -0.01841 3.11345 D43 3.10201 -0.00007 0.00000 -0.01359 -0.01347 3.08854 D44 -0.03197 -0.00001 0.00000 -0.00468 -0.00463 -0.03661 D45 -3.13567 0.00016 0.00000 0.01597 0.01593 -3.11974 D46 0.02951 0.00012 0.00000 0.01154 0.01153 0.04104 D47 0.02941 -0.00004 0.00000 0.00144 0.00139 0.03080 D48 -3.08861 -0.00008 0.00000 -0.00299 -0.00300 -3.09161 D49 -0.01171 -0.00001 0.00000 -0.00964 -0.00959 -0.02130 D50 3.13803 0.00010 0.00000 0.00703 0.00699 -3.13816 D51 3.12226 -0.00007 0.00000 -0.01855 -0.01843 3.10383 D52 -0.01118 0.00003 0.00000 -0.00188 -0.00185 -0.01303 D53 0.01333 0.00004 0.00000 0.00436 0.00433 0.01766 D54 -3.13577 0.00003 0.00000 0.00107 0.00108 -3.13469 D55 -3.12058 0.00011 0.00000 0.01335 0.01326 -3.10732 D56 0.01351 0.00009 0.00000 0.01007 0.01001 0.02352 D57 0.00962 -0.00002 0.00000 -0.00055 -0.00057 0.00905 D58 3.13922 -0.00001 0.00000 -0.00146 -0.00145 3.13777 D59 -3.12427 -0.00000 0.00000 0.00282 0.00278 -3.12149 D60 0.00534 0.00001 0.00000 0.00191 0.00189 0.00723 D61 -0.01274 -0.00003 0.00000 -0.00280 -0.00278 -0.01552 D62 3.11902 0.00002 0.00000 0.00041 0.00042 3.11944 D63 3.14075 -0.00004 0.00000 -0.00190 -0.00190 3.13885 D64 -0.01068 0.00001 0.00000 0.00131 0.00130 -0.00938 D65 -0.00770 0.00006 0.00000 0.00230 0.00231 -0.00539 D66 3.11088 0.00010 0.00000 0.00661 0.00659 3.11747 D67 -3.13946 0.00001 0.00000 -0.00091 -0.00089 -3.14035 D68 -0.02089 0.00005 0.00000 0.00341 0.00340 -0.01749 Item Value Threshold Converged? Maximum Force 0.008801 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.636609 0.001800 NO RMS Displacement 0.062375 0.001200 NO Predicted change in Energy=-5.097000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000229 0.020730 0.000853 2 6 0 -0.000886 -0.014891 1.429166 3 6 0 1.173446 -0.026083 2.131265 4 6 0 2.407676 -0.001876 1.427966 5 6 0 2.451713 0.037349 0.055327 6 6 0 1.250299 0.052853 -0.722612 7 6 0 1.224792 0.116236 -2.150228 8 6 0 -0.018313 0.034317 -2.851862 9 6 0 -1.253188 0.013875 -2.101012 10 6 0 -1.205547 0.020264 -0.705416 11 1 0 -2.140697 0.001460 -0.148747 12 6 0 -2.509420 -0.032898 -2.781338 13 6 0 -2.570929 -0.079846 -4.146631 14 6 0 -1.363951 -0.093196 -4.896687 15 6 0 -0.139614 -0.041741 -4.278709 16 1 0 0.744450 -0.078079 -4.901684 17 1 0 -1.410350 -0.151437 -5.980800 18 1 0 -3.528234 -0.118830 -4.658197 19 1 0 -3.416628 -0.040436 -2.182062 20 6 0 2.469676 0.195610 -2.947226 21 8 0 3.617439 0.216606 -2.522830 22 1 0 2.335011 0.033634 -4.032342 23 1 0 3.399756 0.057355 -0.460837 24 1 0 3.338840 -0.012694 1.988431 25 1 0 1.167826 -0.055729 3.217282 26 1 0 -0.959051 -0.037135 1.942745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428758 0.000000 3 C 2.432769 1.368256 0.000000 4 C 2.799138 2.408597 1.420753 0.000000 5 C 2.452603 2.811655 2.438752 1.373906 0.000000 6 C 1.445080 2.490020 2.856003 2.442847 1.431371 7 C 2.477286 3.785702 4.284165 3.770496 2.525080 8 C 2.852804 4.281346 5.124011 4.919721 3.814811 9 C 2.446996 3.745831 4.878763 5.084866 4.286798 10 C 1.396999 2.451302 3.702501 4.196092 3.735582 11 H 2.145775 2.658734 4.022780 4.813910 4.597081 12 C 3.746931 4.901164 6.139806 6.472792 5.715281 13 C 4.880597 6.139939 7.309940 7.474538 6.549589 14 C 5.085137 6.471515 7.472283 7.364425 6.252902 15 C 4.282287 5.709624 6.543099 6.249514 5.050257 16 H 4.959756 6.374887 7.046213 6.544968 5.244047 17 H 6.148028 7.544059 8.514536 8.336037 7.168403 18 H 5.845771 7.036261 8.259007 8.502358 7.615869 19 H 4.054705 4.970806 6.298712 6.852467 6.280874 20 C 3.849959 5.029989 5.245992 4.380086 3.006774 21 O 4.415299 5.363221 5.262376 4.137639 2.835127 22 H 4.660490 5.940272 6.272388 5.460907 4.089336 23 H 3.431385 3.891233 3.417955 2.134317 1.079635 24 H 3.885997 3.386229 2.170141 1.086878 2.127532 25 H 3.422808 2.136566 1.086436 2.177562 3.413940 26 H 2.166479 1.087354 2.140842 3.406037 3.898872 6 7 8 9 10 6 C 0.000000 7 C 1.429250 0.000000 8 C 2.478593 1.429794 0.000000 9 C 2.858139 2.480582 1.445375 0.000000 10 C 2.456123 2.829000 2.452948 1.396424 0.000000 11 H 3.439595 3.917347 3.436920 2.144566 1.088456 12 C 4.287329 3.790103 2.493011 1.429387 2.452012 13 C 5.132573 4.293201 2.864491 2.435114 3.703546 14 C 4.927326 3.780013 2.451187 2.799916 4.195799 15 C 3.819245 2.533179 1.434013 2.446529 3.729408 16 H 4.211611 2.799821 2.190025 3.441333 4.628264 17 H 5.896553 4.657135 3.429654 3.886487 5.282150 18 H 6.192955 5.379259 3.950424 3.425294 4.586796 19 H 4.890696 4.644172 3.464500 2.165638 2.659520 20 C 2.540899 1.480285 2.495035 3.822149 4.308564 21 O 2.978414 2.423564 3.655158 4.893060 5.157784 22 H 3.482999 2.186724 2.632805 4.074996 4.858412 23 H 2.165343 2.754628 4.171417 4.933757 4.611943 24 H 3.422872 4.649120 5.890765 6.149063 5.282930 25 H 3.942253 5.370566 6.184621 5.843835 4.585437 26 H 3.463157 4.641672 4.886547 4.054762 2.660227 11 12 13 14 15 11 H 0.000000 12 C 2.658509 0.000000 13 C 4.021789 1.367484 0.000000 14 C 4.811988 2.406333 1.421111 0.000000 15 C 4.589421 2.803244 2.435198 1.372424 0.000000 16 H 5.560648 3.884015 3.400271 2.108461 1.082122 17 H 5.879594 3.385050 2.171692 1.086667 2.126950 18 H 4.719625 2.137280 1.086118 2.177534 3.410675 19 H 2.400859 1.087297 2.139226 3.403741 3.890340 20 C 5.396732 4.987096 5.188656 4.310512 2.938976 21 O 6.232069 6.137383 6.404725 5.526791 4.155153 22 H 5.925816 5.003793 4.908582 3.800723 2.488000 23 H 5.549517 6.349112 7.018047 6.510940 5.207025 24 H 5.881586 7.546737 8.518736 8.338320 7.167812 25 H 4.720143 7.036057 8.258698 8.499871 7.609171 26 H 2.402523 4.971983 6.299244 6.851636 6.275188 16 17 18 19 20 16 H 0.000000 17 H 2.411024 0.000000 18 H 4.279810 2.497154 0.000000 19 H 4.971149 4.297427 2.479888 0.000000 20 C 2.621301 4.937369 6.245096 5.940519 0.000000 21 O 3.741637 6.113237 7.465450 7.047005 1.223892 22 H 1.816072 4.225928 5.898524 6.042380 1.105372 23 H 5.175917 7.324664 8.102217 7.031022 2.658250 24 H 7.362664 9.278076 9.557491 7.939151 5.015929 25 H 8.130028 9.553055 9.169522 7.083104 6.305485 26 H 7.053354 7.937210 7.083771 4.801430 5.976801 21 22 23 24 25 21 O 0.000000 22 H 1.989152 0.000000 23 H 2.079558 3.726915 0.000000 24 H 4.525668 6.104058 2.451027 0.000000 25 H 6.246892 7.343524 4.303819 2.495040 0.000000 26 H 6.399219 6.823307 4.978487 4.298203 2.479596 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9713624 0.4417531 0.3038872 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4471681305 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000263 0.013480 0.000777 Rot= 0.999993 -0.002616 -0.000106 -0.002828 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.843324586 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109720 -0.000720620 0.000002527 2 6 -0.000090846 -0.000178572 -0.000073942 3 6 0.000118164 0.000190191 0.000026989 4 6 -0.000066716 -0.000137399 0.000056680 5 6 -0.000151987 0.000662306 -0.000069302 6 6 -0.000281903 0.004586555 0.000231313 7 6 0.000766241 -0.000438351 -0.001002735 8 6 -0.000223316 0.001194015 -0.000294349 9 6 -0.000113386 -0.000867520 0.000049122 10 6 -0.000119213 -0.000228806 -0.000033351 11 1 -0.000007143 0.000417948 0.000011136 12 6 -0.000041025 -0.000094946 -0.000040220 13 6 -0.000052780 0.000170442 0.000034989 14 6 0.000117178 -0.000125279 0.000083896 15 6 -0.000819781 0.001134328 -0.000232971 16 1 -0.000970975 0.001065340 -0.000423385 17 1 -0.000002321 -0.000224488 0.000001770 18 1 0.000001024 0.000030809 -0.000003608 19 1 0.000000330 0.000067677 0.000005494 20 6 0.002051293 -0.023598878 0.002156251 21 8 -0.000309269 0.008414859 -0.000517256 22 1 0.000029753 0.008593639 0.000079414 23 1 0.000036782 0.000395820 -0.000010175 24 1 0.000017182 -0.000288369 -0.000022286 25 1 0.000005887 0.000063363 -0.000004429 26 1 -0.000002893 -0.000084063 -0.000011575 ------------------------------------------------------------------- Cartesian Forces: Max 0.023598878 RMS 0.003084502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008793096 RMS 0.001508873 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 4.85D-04 DEPred=-5.10D-03 R=-9.52D-02 Trust test=-9.52D-02 RLast= 6.05D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01346 0.01627 0.01645 0.01659 0.01671 Eigenvalues --- 0.01743 0.01778 0.01947 0.01960 0.01966 Eigenvalues --- 0.01975 0.01993 0.02077 0.02089 0.02132 Eigenvalues --- 0.02136 0.02140 0.02185 0.02191 0.02297 Eigenvalues --- 0.02305 0.04336 0.15986 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.21953 0.22000 0.22001 Eigenvalues --- 0.22493 0.22572 0.23551 0.24458 0.24532 Eigenvalues --- 0.24941 0.24986 0.25195 0.33160 0.34552 Eigenvalues --- 0.34569 0.34993 0.35121 0.35126 0.35176 Eigenvalues --- 0.35201 0.35229 0.35265 0.35725 0.36002 Eigenvalues --- 0.37187 0.38553 0.38821 0.39241 0.40235 Eigenvalues --- 0.40408 0.40848 0.41659 0.41721 0.44763 Eigenvalues --- 0.45706 0.48632 0.48808 0.50275 0.50442 Eigenvalues --- 0.941231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.00641815D-04 EMin= 1.34591552D-02 Quartic linear search produced a step of -0.53506. Iteration 1 RMS(Cart)= 0.02903015 RMS(Int)= 0.00327265 Iteration 2 RMS(Cart)= 0.00363954 RMS(Int)= 0.00115266 Iteration 3 RMS(Cart)= 0.00003113 RMS(Int)= 0.00115233 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00115233 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69996 -0.00003 0.00009 -0.00011 -0.00003 2.69993 R2 2.73080 -0.00025 -0.00016 -0.00020 -0.00039 2.73042 R3 2.63995 -0.00044 -0.00004 -0.00066 -0.00065 2.63930 R4 2.58563 0.00002 0.00004 -0.00005 0.00000 2.58563 R5 2.05480 -0.00000 -0.00001 0.00001 -0.00000 2.05480 R6 2.68483 -0.00013 0.00018 -0.00038 -0.00018 2.68465 R7 2.05307 -0.00001 -0.00001 0.00000 -0.00001 2.05306 R8 2.59631 0.00001 -0.00021 0.00022 0.00001 2.59632 R9 2.05390 0.00001 -0.00000 0.00001 0.00001 2.05391 R10 2.70490 -0.00008 -0.00009 0.00004 -0.00006 2.70484 R11 2.04021 0.00004 0.00030 -0.00026 0.00004 2.04025 R12 2.70089 0.00012 -0.00059 0.00095 0.00030 2.70119 R13 2.70192 0.00264 -0.00019 0.00345 0.00321 2.70513 R14 2.79733 0.00021 -0.00029 0.00059 0.00030 2.79763 R15 2.73136 0.00094 0.00011 0.00129 0.00138 2.73274 R16 2.70989 0.00105 -0.00000 0.00132 0.00130 2.71119 R17 2.63886 -0.00022 0.00015 -0.00055 -0.00034 2.63852 R18 2.70115 0.00002 -0.00001 0.00007 0.00006 2.70121 R19 2.05688 0.00000 -0.00001 0.00001 0.00001 2.05689 R20 2.58417 -0.00048 0.00006 -0.00060 -0.00051 2.58366 R21 2.05469 0.00000 0.00000 -0.00000 0.00000 2.05469 R22 2.68551 -0.00040 -0.00005 -0.00055 -0.00056 2.68495 R23 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R24 2.59350 -0.00009 0.00001 -0.00012 -0.00011 2.59339 R25 2.05350 0.00001 -0.00000 0.00001 0.00001 2.05352 R26 2.04491 -0.00058 0.00014 -0.00090 -0.00076 2.04415 R27 2.31282 -0.00032 -0.00120 0.00110 -0.00010 2.31272 R28 2.08885 -0.00134 -0.00045 -0.00139 -0.00183 2.08702 A1 2.09605 0.00014 -0.00035 0.00076 0.00041 2.09647 A2 2.10018 -0.00015 0.00047 -0.00091 -0.00037 2.09981 A3 2.08695 0.00001 -0.00012 0.00016 -0.00004 2.08690 A4 2.10922 -0.00000 0.00000 0.00004 0.00002 2.10925 A5 2.06359 -0.00001 0.00001 -0.00006 -0.00004 2.06355 A6 2.11037 0.00001 -0.00000 0.00002 0.00002 2.11039 A7 2.08454 -0.00009 0.00021 -0.00047 -0.00026 2.08428 A8 2.10449 0.00005 -0.00007 0.00021 0.00014 2.10464 A9 2.09415 0.00004 -0.00014 0.00026 0.00012 2.09427 A10 2.12104 -0.00002 -0.00023 0.00021 -0.00002 2.12102 A11 2.08154 0.00003 0.00012 -0.00006 0.00007 2.08161 A12 2.08061 -0.00001 0.00011 -0.00016 -0.00005 2.08056 A13 2.11344 0.00014 -0.00004 0.00046 0.00040 2.11384 A14 2.10171 -0.00007 -0.00001 -0.00021 -0.00020 2.10151 A15 2.06804 -0.00007 0.00003 -0.00025 -0.00020 2.06784 A16 2.04206 -0.00016 0.00044 -0.00101 -0.00055 2.04151 A17 2.07786 0.00073 0.00082 0.00144 0.00204 2.07989 A18 2.16317 -0.00056 -0.00124 -0.00024 -0.00138 2.16178 A19 2.09802 -0.00047 0.00062 0.00017 0.00048 2.09851 A20 2.12370 -0.00267 -0.00235 -0.00267 -0.00492 2.11878 A21 2.06012 0.00321 0.00197 0.00354 0.00560 2.06573 A22 2.08139 -0.00086 0.00034 -0.00073 -0.00053 2.08086 A23 2.17105 0.00226 -0.00061 0.00364 0.00319 2.17424 A24 2.03071 -0.00140 0.00016 -0.00280 -0.00262 2.02808 A25 2.08284 0.00052 0.00026 0.00107 0.00127 2.08412 A26 2.09911 0.00060 -0.00018 0.00160 0.00137 2.10048 A27 2.10111 -0.00111 -0.00002 -0.00258 -0.00254 2.09858 A28 2.13495 0.00023 0.00000 0.00050 0.00043 2.13537 A29 2.07455 -0.00011 0.00003 -0.00011 -0.00010 2.07445 A30 2.07343 -0.00010 0.00009 -0.00014 -0.00008 2.07335 A31 2.11279 0.00021 0.00008 0.00045 0.00050 2.11329 A32 2.06144 -0.00011 -0.00002 -0.00025 -0.00026 2.06118 A33 2.10890 -0.00010 -0.00004 -0.00017 -0.00020 2.10870 A34 2.08182 -0.00022 0.00010 -0.00087 -0.00076 2.08106 A35 2.10729 0.00011 -0.00003 0.00046 0.00042 2.10771 A36 2.09400 0.00011 -0.00007 0.00047 0.00040 2.09440 A37 2.11726 0.00029 -0.00010 0.00058 0.00047 2.11772 A38 2.08380 -0.00015 0.00003 -0.00027 -0.00024 2.08356 A39 2.08211 -0.00014 0.00006 -0.00029 -0.00022 2.08189 A40 2.12408 0.00053 0.00001 0.00152 0.00148 2.12555 A41 2.10075 0.00061 0.00015 0.00159 0.00177 2.10252 A42 2.05820 -0.00114 -0.00021 -0.00303 -0.00321 2.05499 A43 2.21791 0.00142 0.00309 0.00030 0.01128 2.22919 A44 2.00229 0.00180 -0.00012 -0.00164 0.00612 2.00842 A45 2.04561 -0.00052 -0.00687 -0.00123 -0.00021 2.04540 D1 -0.00588 0.00005 0.00269 -0.00015 0.00253 -0.00335 D2 3.14018 0.00001 0.00046 0.00010 0.00057 3.14075 D3 3.13198 0.00026 0.00667 0.00335 0.00999 -3.14121 D4 -0.00514 0.00022 0.00444 0.00360 0.00803 0.00288 D5 0.00755 -0.00013 -0.00422 -0.00064 -0.00485 0.00270 D6 -3.11913 -0.00052 -0.00552 -0.01397 -0.01951 -3.13864 D7 -3.13034 -0.00034 -0.00817 -0.00411 -0.01226 3.14059 D8 0.02617 -0.00073 -0.00947 -0.01744 -0.02692 -0.00075 D9 -3.10730 -0.00059 -0.01166 -0.00690 -0.01857 -3.12587 D10 0.00954 0.00018 -0.00278 0.00535 0.00256 0.01210 D11 0.03058 -0.00038 -0.00770 -0.00342 -0.01114 0.01943 D12 -3.13576 0.00039 0.00118 0.00883 0.00999 -3.12578 D13 0.00003 -0.00000 0.00073 -0.00093 -0.00021 -0.00018 D14 -3.13888 -0.00000 -0.00067 -0.00019 -0.00086 -3.13974 D15 3.13703 0.00004 0.00302 -0.00120 0.00181 3.13884 D16 -0.00188 0.00004 0.00162 -0.00045 0.00116 -0.00072 D17 0.00404 0.00004 -0.00255 0.00295 0.00041 0.00444 D18 -3.13964 0.00011 -0.00025 0.00221 0.00196 -3.13769 D19 -3.14022 0.00004 -0.00116 0.00221 0.00105 -3.13917 D20 -0.00072 0.00011 0.00114 0.00147 0.00260 0.00189 D21 -0.00209 -0.00013 0.00086 -0.00384 -0.00298 -0.00507 D22 3.13934 -0.00003 0.00634 -0.00711 -0.00078 3.13856 D23 3.14158 -0.00020 -0.00144 -0.00309 -0.00453 3.13706 D24 -0.00017 -0.00010 0.00404 -0.00637 -0.00233 -0.00250 D25 -0.00366 0.00017 0.00249 0.00262 0.00510 0.00144 D26 3.12222 0.00060 0.00387 0.01668 0.02055 -3.14042 D27 3.13808 0.00007 -0.00289 0.00583 0.00294 3.14103 D28 -0.01922 0.00050 -0.00150 0.01989 0.01839 -0.00083 D29 -0.09154 0.00181 0.02906 0.03293 0.06201 -0.02953 D30 3.10670 0.00013 -0.02591 0.01087 -0.01493 3.09178 D31 3.06606 0.00139 0.02766 0.01862 0.04627 3.11233 D32 -0.01888 -0.00029 -0.02731 -0.00344 -0.03067 -0.04955 D33 0.10082 -0.00179 -0.03165 -0.02780 -0.05944 0.04138 D34 -3.03158 -0.00208 -0.02366 -0.04310 -0.06677 -3.09835 D35 -3.09539 -0.00036 0.02146 -0.00672 0.01486 -3.08053 D36 0.05539 -0.00065 0.02945 -0.02202 0.00752 0.06291 D37 -0.00001 -0.00702 0.00000 0.00000 0.00000 -0.00000 D38 2.93517 0.00879 0.24275 -0.01533 0.22750 -3.12051 D39 -3.08613 -0.00855 -0.05385 -0.02149 -0.07538 3.12167 D40 -0.15095 0.00726 0.18889 -0.03683 0.15212 0.00116 D41 -0.04459 0.00059 0.01457 0.00684 0.02145 -0.02314 D42 3.11345 0.00024 0.00985 0.00041 0.01025 3.12370 D43 3.08854 0.00088 0.00721 0.02097 0.02821 3.11675 D44 -0.03661 0.00052 0.00248 0.01453 0.01701 -0.01960 D45 -3.11974 -0.00027 -0.00852 -0.00097 -0.00948 -3.12922 D46 0.04104 -0.00044 -0.00617 -0.00576 -0.01192 0.02911 D47 0.03080 -0.00055 -0.00075 -0.01587 -0.01662 0.01418 D48 -3.09161 -0.00073 0.00161 -0.02067 -0.01906 -3.11067 D49 -0.02130 0.00049 0.00513 0.00880 0.01391 -0.00738 D50 -3.13816 -0.00028 -0.00374 -0.00344 -0.00720 3.13782 D51 3.10383 0.00086 0.00986 0.01528 0.02514 3.12897 D52 -0.01303 0.00009 0.00099 0.00304 0.00402 -0.00900 D53 0.01766 -0.00017 -0.00232 -0.00493 -0.00726 0.01040 D54 -3.13469 0.00001 -0.00058 -0.00106 -0.00164 -3.13633 D55 -3.10732 -0.00054 -0.00710 -0.01147 -0.01859 -3.12591 D56 0.02352 -0.00036 -0.00535 -0.00760 -0.01297 0.01055 D57 0.00905 -0.00014 0.00030 -0.00410 -0.00381 0.00524 D58 3.13777 0.00006 0.00078 0.00186 0.00264 3.14041 D59 -3.12149 -0.00033 -0.00149 -0.00808 -0.00959 -3.13108 D60 0.00723 -0.00013 -0.00101 -0.00212 -0.00314 0.00409 D61 -0.01552 0.00012 0.00149 0.00298 0.00448 -0.01104 D62 3.11944 0.00017 -0.00023 0.00624 0.00603 3.12547 D63 3.13885 -0.00008 0.00102 -0.00294 -0.00192 3.13692 D64 -0.00938 -0.00003 -0.00070 0.00033 -0.00037 -0.00975 D65 -0.00539 0.00023 -0.00124 0.00746 0.00624 0.00085 D66 3.11747 0.00041 -0.00353 0.01219 0.00867 3.12614 D67 -3.14035 0.00018 0.00048 0.00420 0.00469 -3.13567 D68 -0.01749 0.00036 -0.00182 0.00893 0.00711 -0.01038 Item Value Threshold Converged? Maximum Force 0.009740 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.223229 0.001800 NO RMS Displacement 0.030881 0.001200 NO Predicted change in Energy=-1.709055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000737 0.000259 0.000206 2 6 0 -0.001876 -0.010789 1.428903 3 6 0 1.171411 -0.002306 2.132786 4 6 0 2.406291 0.017525 1.430684 5 6 0 2.451825 0.033641 0.057620 6 6 0 1.251714 0.024850 -0.722370 7 6 0 1.230587 0.039229 -2.151552 8 6 0 -0.015532 -0.007186 -2.854551 9 6 0 -1.250590 -0.016430 -2.102379 10 6 0 -1.203636 -0.008108 -0.706947 11 1 0 -2.139317 -0.011593 -0.150860 12 6 0 -2.508854 -0.040397 -2.780196 13 6 0 -2.574705 -0.067225 -4.145560 14 6 0 -1.369751 -0.077725 -4.898343 15 6 0 -0.143451 -0.048551 -4.282938 16 1 0 0.736280 -0.073309 -4.911886 17 1 0 -1.419259 -0.114301 -5.983273 18 1 0 -3.533627 -0.086465 -4.655217 19 1 0 -3.414601 -0.041626 -2.178666 20 6 0 2.480172 0.127416 -2.940520 21 8 0 3.627659 0.195811 -2.520544 22 1 0 2.341350 0.151761 -4.035891 23 1 0 3.400495 0.051422 -0.457516 24 1 0 3.336838 0.020522 1.992276 25 1 0 1.164438 -0.012500 3.219147 26 1 0 -0.960713 -0.028508 1.941403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428742 0.000000 3 C 2.432773 1.368257 0.000000 4 C 2.798795 2.408334 1.420657 0.000000 5 C 2.451988 2.811235 2.438661 1.373913 0.000000 6 C 1.444875 2.490128 2.856414 2.443101 1.431337 7 C 2.478732 3.786968 4.284947 3.770300 2.524260 8 C 2.854813 4.283478 5.126635 4.922304 3.817101 9 C 2.446826 3.745566 4.878822 5.084925 4.286721 10 C 1.396656 2.450733 3.702022 4.195437 3.734796 11 H 2.145412 2.657876 4.021946 4.812970 4.596096 12 C 3.745708 4.899217 6.138663 6.472519 5.715506 13 C 4.881068 6.139810 7.311308 7.477432 6.553083 14 C 5.087249 6.473763 7.476628 7.370491 6.259266 15 C 4.285848 5.713720 6.549238 6.257078 5.057930 16 H 4.967402 6.383917 7.058455 6.559374 5.258377 17 H 6.150734 7.547188 8.520242 8.343798 7.176319 18 H 5.845700 7.035304 8.259628 8.504800 7.619113 19 H 4.051391 4.966105 6.294575 6.849356 6.278662 20 C 3.848589 5.027079 5.241003 4.373209 2.999740 21 O 4.421197 5.367899 5.265537 4.139532 2.838277 22 H 4.668137 5.948202 6.280531 5.468609 4.096705 23 H 3.430813 3.890832 3.417801 2.134219 1.079655 24 H 3.885656 3.386057 2.170101 1.086882 2.127514 25 H 3.422857 2.136649 1.086432 2.177545 3.413906 26 H 2.166440 1.087354 2.140857 3.405829 3.898451 6 7 8 9 10 6 C 0.000000 7 C 1.429410 0.000000 8 C 2.480552 1.431494 0.000000 9 C 2.857911 2.482289 1.446104 0.000000 10 C 2.455620 2.831000 2.454342 1.396246 0.000000 11 H 3.439047 3.919388 3.438085 2.144361 1.088460 12 C 4.287281 3.792750 2.494651 1.429419 2.450101 13 C 5.134996 4.297400 2.866997 2.435251 3.702348 14 C 4.931668 3.784217 2.452747 2.799174 4.195264 15 C 3.824856 2.537419 1.434700 2.445737 3.730058 16 H 4.222245 2.806502 2.191397 3.441543 4.631310 17 H 5.901742 4.661260 3.430863 3.885791 5.281797 18 H 6.195092 5.383482 3.952932 3.425514 4.585175 19 H 4.888733 4.645971 3.465786 2.165501 2.656209 20 C 2.537680 1.480443 2.500810 3.826456 4.310180 21 O 2.984589 2.430355 3.664097 4.900737 5.164506 22 H 3.490392 2.190250 2.641159 4.082743 4.865629 23 H 2.165205 2.752890 4.173542 4.933839 4.611266 24 H 3.423019 4.648435 5.893291 6.149151 5.282284 25 H 3.942661 5.371356 6.187259 5.843887 4.584977 26 H 3.463145 4.643131 4.888251 4.054176 2.659547 11 12 13 14 15 11 H 0.000000 12 C 2.655333 0.000000 13 C 4.018742 1.367214 0.000000 14 C 4.809907 2.405307 1.420813 0.000000 15 C 4.589000 2.802397 2.435203 1.372365 0.000000 16 H 5.562395 3.882793 3.398516 2.106078 1.081718 17 H 5.877591 3.384137 2.171281 1.086674 2.126769 18 H 4.715818 2.137285 1.086118 2.177509 3.410765 19 H 2.395673 1.087298 2.138867 3.402846 3.889528 20 C 5.398260 4.994422 5.200172 4.324010 2.952364 21 O 6.238303 6.146544 6.417100 5.541015 4.169774 22 H 5.932666 5.013798 4.922151 3.816903 2.505073 23 H 5.548651 6.350092 7.022731 6.518655 5.215688 24 H 5.880675 7.546675 8.522151 8.345194 7.176036 25 H 4.719295 7.034626 8.259727 8.504118 7.615324 26 H 2.401449 4.968941 6.297427 6.852143 6.277798 16 17 18 19 20 16 H 0.000000 17 H 2.407466 0.000000 18 H 4.277634 2.497010 0.000000 19 H 4.970040 4.296708 2.479815 0.000000 20 C 2.639647 4.952003 6.257133 5.946204 0.000000 21 O 3.761784 6.128461 7.478002 7.054550 1.223839 22 H 1.842356 4.243260 5.912331 6.051252 1.104402 23 H 5.191822 7.334267 8.106895 7.029690 2.649165 24 H 7.378290 9.286981 9.560538 7.936154 5.007772 25 H 8.142526 9.558786 9.169673 7.078477 6.300177 26 H 7.060409 7.938395 7.080865 4.795488 5.974712 21 22 23 24 25 21 O 0.000000 22 H 1.988167 0.000000 23 H 2.080514 3.733179 0.000000 24 H 4.525577 6.111221 2.450814 0.000000 25 H 6.249393 7.351714 4.303706 2.495120 0.000000 26 H 6.404096 6.831118 4.978086 4.298132 2.479749 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9702503 0.4413019 0.3034453 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.0846518977 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000720 0.004000 0.001097 Rot= 0.999999 -0.000793 0.000052 -0.000778 Ang= -0.13 deg. B after Tr= 0.000926 -0.009502 0.000369 Rot= 0.999996 0.001820 0.000158 0.002048 Ang= 0.31 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845556988 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151958 0.000029908 0.000122169 2 6 -0.000047680 0.000023910 0.000011766 3 6 0.000020844 -0.000106374 0.000032252 4 6 -0.000035975 0.000147145 -0.000022344 5 6 0.000019928 -0.000050382 -0.000047295 6 6 -0.000313528 0.000338912 0.000090346 7 6 0.000841756 -0.000534542 -0.000343495 8 6 0.000302925 0.000385312 -0.000252176 9 6 0.000125645 -0.000221822 -0.000046234 10 6 -0.000018600 0.000123579 0.000002108 11 1 -0.000002567 -0.000144349 -0.000009367 12 6 -0.000023053 -0.000039377 0.000006836 13 6 -0.000108854 0.000025173 -0.000043578 14 6 0.000029195 -0.000011852 0.000064300 15 6 -0.000087142 -0.000261372 0.000336472 16 1 -0.000077820 0.000217284 -0.000187789 17 1 0.000049423 0.000074997 -0.000004200 18 1 0.000006769 -0.000045741 0.000002234 19 1 0.000029297 0.000014859 0.000036001 20 6 0.000833975 0.000709392 -0.000978178 21 8 -0.001200341 -0.000698695 0.000774175 22 1 -0.000560676 -0.000080907 0.000542078 23 1 0.000053210 0.000073746 -0.000049782 24 1 0.000015124 0.000005997 -0.000021783 25 1 0.000000121 -0.000006661 -0.000005305 26 1 -0.000003935 0.000031862 -0.000009211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200341 RMS 0.000309003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349941 RMS 0.000232841 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 DE= -1.75D-03 DEPred=-1.71D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 2.5227D-01 9.5248D-01 Trust test= 1.02D+00 RLast= 3.17D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.01527 0.01643 0.01646 0.01687 Eigenvalues --- 0.01739 0.01778 0.01947 0.01951 0.01966 Eigenvalues --- 0.01974 0.01992 0.02074 0.02088 0.02134 Eigenvalues --- 0.02136 0.02140 0.02188 0.02192 0.02297 Eigenvalues --- 0.02305 0.04358 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.21997 0.21999 0.22067 Eigenvalues --- 0.22497 0.22572 0.23552 0.24467 0.24528 Eigenvalues --- 0.24975 0.24996 0.25240 0.33157 0.34552 Eigenvalues --- 0.34632 0.34993 0.35121 0.35126 0.35176 Eigenvalues --- 0.35201 0.35229 0.35265 0.35727 0.36004 Eigenvalues --- 0.37193 0.38572 0.38823 0.39255 0.40240 Eigenvalues --- 0.40409 0.40867 0.41660 0.41721 0.44767 Eigenvalues --- 0.45712 0.48632 0.48809 0.50276 0.50442 Eigenvalues --- 0.943391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.31015883D-05 EMin= 1.36802390D-02 Quartic linear search produced a step of 0.02034. Iteration 1 RMS(Cart)= 0.01093056 RMS(Int)= 0.00004852 Iteration 2 RMS(Cart)= 0.00007098 RMS(Int)= 0.00002242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002242 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69993 0.00000 -0.00000 -0.00000 -0.00001 2.69992 R2 2.73042 -0.00019 -0.00000 -0.00056 -0.00056 2.72986 R3 2.63930 -0.00006 -0.00001 -0.00016 -0.00017 2.63913 R4 2.58563 0.00003 -0.00000 0.00008 0.00008 2.58571 R5 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R6 2.68465 0.00003 -0.00001 0.00009 0.00008 2.68473 R7 2.05306 -0.00001 0.00000 -0.00001 -0.00001 2.05304 R8 2.59632 -0.00001 0.00001 -0.00002 -0.00001 2.59631 R9 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R10 2.70484 -0.00004 0.00000 -0.00010 -0.00010 2.70474 R11 2.04025 0.00007 -0.00001 0.00020 0.00018 2.04044 R12 2.70119 0.00003 0.00003 0.00008 0.00011 2.70130 R13 2.70513 -0.00010 0.00007 -0.00012 -0.00005 2.70508 R14 2.79763 -0.00097 0.00002 -0.00286 -0.00284 2.79479 R15 2.73274 0.00010 0.00002 0.00034 0.00037 2.73311 R16 2.71119 -0.00011 0.00003 -0.00025 -0.00023 2.71096 R17 2.63852 0.00006 -0.00001 0.00013 0.00012 2.63864 R18 2.70121 0.00000 0.00000 0.00003 0.00003 2.70124 R19 2.05689 -0.00000 0.00000 -0.00001 -0.00001 2.05689 R20 2.58366 -0.00004 -0.00001 -0.00009 -0.00010 2.58356 R21 2.05469 -0.00000 -0.00000 -0.00001 -0.00001 2.05468 R22 2.68495 -0.00000 -0.00001 -0.00004 -0.00005 2.68490 R23 2.05247 -0.00001 -0.00000 -0.00002 -0.00002 2.05245 R24 2.59339 -0.00002 -0.00000 -0.00006 -0.00006 2.59333 R25 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 R26 2.04415 0.00004 -0.00002 0.00009 0.00007 2.04422 R27 2.31272 -0.00090 0.00004 -0.00095 -0.00090 2.31182 R28 2.08702 -0.00047 -0.00002 -0.00150 -0.00152 2.08549 A1 2.09647 0.00007 0.00002 0.00031 0.00033 2.09680 A2 2.09981 0.00011 -0.00003 0.00047 0.00045 2.10025 A3 2.08690 -0.00018 0.00000 -0.00077 -0.00077 2.08613 A4 2.10925 -0.00006 0.00000 -0.00024 -0.00024 2.10901 A5 2.06355 0.00002 -0.00000 0.00005 0.00005 2.06359 A6 2.11039 0.00004 0.00000 0.00019 0.00019 2.11058 A7 2.08428 -0.00003 -0.00001 -0.00008 -0.00009 2.08419 A8 2.10464 0.00001 0.00001 0.00003 0.00004 2.10467 A9 2.09427 0.00001 0.00001 0.00005 0.00005 2.09432 A10 2.12102 0.00002 0.00001 0.00012 0.00013 2.12115 A11 2.08161 0.00002 -0.00000 0.00011 0.00011 2.08171 A12 2.08056 -0.00003 -0.00001 -0.00023 -0.00024 2.08033 A13 2.11384 -0.00003 0.00001 -0.00014 -0.00013 2.11371 A14 2.10151 0.00003 -0.00000 0.00019 0.00019 2.10170 A15 2.06784 -0.00000 -0.00001 -0.00005 -0.00006 2.06778 A16 2.04151 0.00002 -0.00003 0.00003 0.00001 2.04151 A17 2.07989 0.00023 0.00001 0.00096 0.00097 2.08086 A18 2.16178 -0.00025 0.00002 -0.00099 -0.00097 2.16081 A19 2.09851 0.00002 -0.00001 0.00018 0.00014 2.09865 A20 2.11878 -0.00041 -0.00001 -0.00177 -0.00180 2.11698 A21 2.06573 0.00040 0.00004 0.00176 0.00179 2.06751 A22 2.08086 -0.00022 -0.00002 -0.00083 -0.00086 2.07999 A23 2.17424 0.00035 0.00009 0.00150 0.00159 2.17583 A24 2.02808 -0.00014 -0.00006 -0.00068 -0.00074 2.02734 A25 2.08412 0.00015 0.00002 0.00072 0.00073 2.08485 A26 2.10048 0.00009 0.00003 0.00042 0.00046 2.10093 A27 2.09858 -0.00023 -0.00005 -0.00113 -0.00118 2.09740 A28 2.13537 0.00002 0.00001 0.00013 0.00014 2.13551 A29 2.07445 0.00000 -0.00000 0.00000 0.00000 2.07446 A30 2.07335 -0.00002 -0.00000 -0.00014 -0.00014 2.07321 A31 2.11329 0.00001 0.00001 0.00014 0.00014 2.11343 A32 2.06118 -0.00005 -0.00000 -0.00037 -0.00038 2.06080 A33 2.10870 0.00004 -0.00000 0.00024 0.00024 2.10894 A34 2.08106 -0.00011 -0.00002 -0.00055 -0.00057 2.08049 A35 2.10771 0.00006 0.00001 0.00030 0.00031 2.10801 A36 2.09440 0.00005 0.00001 0.00026 0.00027 2.09467 A37 2.11772 0.00009 0.00001 0.00042 0.00043 2.11815 A38 2.08356 0.00001 -0.00001 0.00013 0.00013 2.08368 A39 2.08189 -0.00010 -0.00001 -0.00054 -0.00055 2.08134 A40 2.12555 0.00006 0.00003 0.00030 0.00033 2.12588 A41 2.10252 0.00017 0.00003 0.00123 0.00125 2.10378 A42 2.05499 -0.00022 -0.00006 -0.00145 -0.00151 2.05348 A43 2.22919 -0.00135 0.00011 -0.00626 -0.00630 2.22289 A44 2.00842 0.00003 0.00013 -0.00105 -0.00107 2.00735 A45 2.04540 0.00133 0.00026 0.00739 0.00749 2.05289 D1 -0.00335 0.00002 -0.00005 0.00104 0.00099 -0.00236 D2 3.14075 0.00001 -0.00001 0.00063 0.00062 3.14137 D3 -3.14121 -0.00001 -0.00005 -0.00161 -0.00167 3.14031 D4 0.00288 -0.00003 -0.00001 -0.00203 -0.00204 0.00085 D5 0.00270 -0.00003 0.00006 -0.00124 -0.00117 0.00153 D6 -3.13864 -0.00004 -0.00019 -0.00183 -0.00202 -3.14066 D7 3.14059 0.00001 0.00006 0.00141 0.00147 -3.14113 D8 -0.00075 -0.00000 -0.00019 0.00081 0.00062 -0.00013 D9 -3.12587 -0.00007 0.00007 -0.00205 -0.00199 -3.12786 D10 0.01210 -0.00007 0.00016 -0.00300 -0.00284 0.00926 D11 0.01943 -0.00010 0.00007 -0.00470 -0.00463 0.01480 D12 -3.12578 -0.00010 0.00016 -0.00564 -0.00549 -3.13126 D13 -0.00018 0.00002 -0.00003 0.00085 0.00082 0.00064 D14 -3.13974 -0.00001 0.00001 -0.00047 -0.00047 -3.14021 D15 3.13884 0.00003 -0.00008 0.00128 0.00120 3.14004 D16 -0.00072 0.00000 -0.00004 -0.00005 -0.00008 -0.00080 D17 0.00444 -0.00006 0.00011 -0.00261 -0.00251 0.00194 D18 -3.13769 -0.00003 0.00005 -0.00126 -0.00122 -3.13890 D19 -3.13917 -0.00003 0.00007 -0.00129 -0.00123 -3.14040 D20 0.00189 0.00000 0.00001 0.00005 0.00006 0.00195 D21 -0.00507 0.00005 -0.00009 0.00241 0.00232 -0.00276 D22 3.13856 -0.00000 -0.00026 -0.00061 -0.00086 3.13770 D23 3.13706 0.00002 -0.00004 0.00106 0.00103 3.13808 D24 -0.00250 -0.00003 -0.00020 -0.00195 -0.00215 -0.00465 D25 0.00144 -0.00001 0.00001 -0.00047 -0.00046 0.00098 D26 -3.14042 0.00000 0.00027 0.00016 0.00043 -3.13999 D27 3.14103 0.00004 0.00017 0.00249 0.00266 -3.13950 D28 -0.00083 0.00005 0.00043 0.00312 0.00355 0.00272 D29 -0.02953 0.00017 0.00016 0.00746 0.00762 -0.02191 D30 3.09178 0.00019 0.00068 0.01736 0.01803 3.10981 D31 3.11233 0.00016 -0.00011 0.00682 0.00671 3.11905 D32 -0.04955 0.00018 0.00041 0.01672 0.01712 -0.03242 D33 0.04138 -0.00025 -0.00001 -0.01190 -0.01190 0.02949 D34 -3.09835 -0.00014 -0.00046 -0.00622 -0.00667 -3.10503 D35 -3.08053 -0.00026 -0.00051 -0.02145 -0.02197 -3.10251 D36 0.06291 -0.00015 -0.00097 -0.01578 -0.01675 0.04616 D37 -0.00000 0.00054 -0.00000 0.00000 0.00000 -0.00000 D38 -3.12051 -0.00003 -0.00460 -0.00493 -0.00953 -3.13005 D39 3.12167 0.00056 0.00051 0.00970 0.01021 3.13189 D40 0.00116 -0.00002 -0.00409 0.00476 0.00068 0.00184 D41 -0.02314 0.00015 -0.00012 0.00808 0.00796 -0.01518 D42 3.12370 0.00012 -0.00017 0.00704 0.00687 3.13056 D43 3.11675 0.00005 0.00030 0.00288 0.00318 3.11993 D44 -0.01960 0.00003 0.00025 0.00183 0.00208 -0.01752 D45 -3.12922 -0.00009 0.00013 -0.00531 -0.00518 -3.13440 D46 0.02911 -0.00020 -0.00001 -0.01150 -0.01151 0.01760 D47 0.01418 0.00002 -0.00031 0.00021 -0.00010 0.01408 D48 -3.11067 -0.00009 -0.00045 -0.00598 -0.00643 -3.11710 D49 -0.00738 0.00003 0.00009 0.00021 0.00030 -0.00708 D50 3.13782 0.00003 -0.00000 0.00116 0.00116 3.13898 D51 3.12897 0.00005 0.00014 0.00126 0.00140 3.13038 D52 -0.00900 0.00005 0.00004 0.00221 0.00226 -0.00675 D53 0.01040 -0.00003 -0.00006 -0.00176 -0.00182 0.00857 D54 -3.13633 -0.00000 -0.00001 -0.00049 -0.00050 -3.13683 D55 -3.12591 -0.00006 -0.00011 -0.00282 -0.00293 -3.12884 D56 0.01055 -0.00003 -0.00006 -0.00155 -0.00161 0.00894 D57 0.00524 -0.00000 -0.00009 -0.00039 -0.00048 0.00476 D58 3.14041 0.00001 0.00002 0.00052 0.00055 3.14096 D59 -3.13108 -0.00003 -0.00014 -0.00170 -0.00184 -3.13292 D60 0.00409 -0.00002 -0.00003 -0.00079 -0.00081 0.00328 D61 -0.01104 0.00005 0.00003 0.00248 0.00251 -0.00853 D62 3.12547 0.00006 0.00013 0.00351 0.00364 3.12912 D63 3.13692 0.00003 -0.00008 0.00157 0.00150 3.13842 D64 -0.00975 0.00005 0.00002 0.00261 0.00263 -0.00712 D65 0.00085 -0.00005 0.00017 -0.00239 -0.00222 -0.00136 D66 3.12614 0.00006 0.00031 0.00366 0.00396 3.13010 D67 -3.13567 -0.00007 0.00008 -0.00342 -0.00335 -3.13901 D68 -0.01038 0.00004 0.00021 0.00262 0.00283 -0.00755 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.064865 0.001800 NO RMS Displacement 0.010926 0.001200 NO Predicted change in Energy=-3.202042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000834 0.000718 -0.000160 2 6 0 -0.001612 -0.011010 1.428528 3 6 0 1.171906 0.001032 2.132054 4 6 0 2.406438 0.026294 1.429434 5 6 0 2.451544 0.041250 0.056348 6 6 0 1.251187 0.028541 -0.723111 7 6 0 1.230837 0.041039 -2.152378 8 6 0 -0.014994 -0.000981 -2.856110 9 6 0 -1.249758 -0.018856 -2.103237 10 6 0 -1.203145 -0.013301 -0.707717 11 1 0 -2.138971 -0.024410 -0.151979 12 6 0 -2.508563 -0.047144 -2.779915 13 6 0 -2.575840 -0.067955 -4.145260 14 6 0 -1.371317 -0.067135 -4.898760 15 6 0 -0.144582 -0.035919 -4.284398 16 1 0 0.733664 -0.048140 -4.915847 17 1 0 -1.421165 -0.095455 -5.983920 18 1 0 -3.535065 -0.090007 -4.654211 19 1 0 -3.413460 -0.055317 -2.177175 20 6 0 2.482037 0.109609 -2.937904 21 8 0 3.626359 0.161486 -2.508427 22 1 0 2.345303 0.124823 -4.032890 23 1 0 3.399959 0.064034 -0.459264 24 1 0 3.337254 0.033265 1.990551 25 1 0 1.165358 -0.009254 3.218410 26 1 0 -0.960320 -0.031786 1.941153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428738 0.000000 3 C 2.432641 1.368298 0.000000 4 C 2.798450 2.408339 1.420698 0.000000 5 C 2.451696 2.811331 2.438779 1.373908 0.000000 6 C 1.444581 2.490104 2.856398 2.442961 1.431285 7 C 2.479229 3.787417 4.285024 3.769832 2.523608 8 C 2.855995 4.284671 5.127428 4.922394 3.816806 9 C 2.446895 3.745837 4.878785 5.084247 4.285681 10 C 1.396568 2.450966 3.702077 4.195006 3.734103 11 H 2.145332 2.658286 4.022358 4.812918 4.595709 12 C 3.745184 4.898684 6.138046 6.471572 5.714444 13 C 4.881170 6.139789 7.311295 7.477245 6.552864 14 C 5.087601 6.474088 7.476962 7.370631 6.259322 15 C 4.286861 5.714769 6.550218 6.257751 5.058449 16 H 4.970252 6.386948 7.061684 6.562492 5.261352 17 H 6.151156 7.547626 8.520702 8.344051 7.176449 18 H 5.845597 7.035001 8.259374 8.504453 7.618798 19 H 4.049684 4.964249 6.292711 6.847299 6.276641 20 C 3.846891 5.024818 5.237624 4.368787 2.995188 21 O 4.411539 5.356449 5.252061 4.124710 2.823600 22 H 4.666353 5.945885 6.276840 5.463555 4.091472 23 H 3.430574 3.891025 3.418057 2.134406 1.079753 24 H 3.885317 3.386127 2.170206 1.086885 2.127366 25 H 3.422777 2.136702 1.086424 2.177608 3.414009 26 H 2.166465 1.087353 2.141006 3.405919 3.898543 6 7 8 9 10 6 C 0.000000 7 C 1.429466 0.000000 8 C 2.480679 1.431467 0.000000 9 C 2.856872 2.481804 1.446298 0.000000 10 C 2.454737 2.830948 2.455086 1.396309 0.000000 11 H 3.438338 3.919373 3.438627 2.144327 1.088457 12 C 4.286244 3.792715 2.495160 1.429435 2.449339 13 C 5.134837 4.298167 2.867808 2.435316 3.701889 14 C 4.931807 3.784907 2.452836 2.798581 4.194761 15 C 3.825583 2.538347 1.434580 2.445233 3.730109 16 H 4.225251 2.809252 2.192083 3.441743 4.632580 17 H 5.901945 4.661809 3.430662 3.885222 5.281345 18 H 6.194821 5.384251 3.953731 3.425662 4.584599 19 H 4.886744 4.645362 3.466046 2.165272 2.654536 20 C 2.535128 1.478938 2.500817 3.826156 4.309224 21 O 2.974302 2.424831 3.661520 4.896245 5.157249 22 H 3.487263 2.187552 2.640386 4.082728 4.864909 23 H 2.165202 2.751774 4.172650 4.932483 4.610454 24 H 3.422814 4.647678 5.893120 6.148373 5.281860 25 H 3.942636 5.371422 6.188141 5.844039 4.585226 26 H 3.463048 4.643648 4.889614 4.054754 2.660041 11 12 13 14 15 11 H 0.000000 12 C 2.653896 0.000000 13 C 4.017343 1.367161 0.000000 14 C 4.808643 2.404835 1.420787 0.000000 15 C 4.588530 2.802142 2.435446 1.372332 0.000000 16 H 5.563006 3.882557 3.398090 2.105137 1.081755 17 H 5.876380 3.383847 2.171336 1.086674 2.126403 18 H 4.714178 2.137412 1.086108 2.177644 3.411021 19 H 2.393052 1.087290 2.138954 3.402574 3.889258 20 C 5.397505 4.995561 5.203014 4.327186 2.955225 21 O 6.231086 6.144469 6.418655 5.544612 4.172893 22 H 5.932323 5.015928 4.926198 3.820974 2.507712 23 H 5.548153 6.348891 7.022404 6.518543 5.215881 24 H 5.880714 7.545686 8.521919 8.345257 7.176555 25 H 4.719993 7.034133 8.259760 8.504499 7.616349 26 H 2.402181 4.968478 6.297272 6.852341 6.278768 16 17 18 19 20 16 H 0.000000 17 H 2.405475 0.000000 18 H 4.276945 2.497345 0.000000 19 H 4.969810 4.296761 2.480261 0.000000 20 C 2.644608 4.955326 6.260278 5.946663 0.000000 21 O 3.769257 6.133724 7.480216 7.050942 1.223361 22 H 1.845781 4.247508 5.917002 6.053055 1.103595 23 H 5.194502 7.334201 8.106533 7.027670 2.643542 24 H 7.381303 9.287159 9.560168 7.934099 5.002688 25 H 8.145796 9.559310 9.169441 7.076724 6.296664 26 H 7.063165 7.938717 7.080362 4.793650 5.972856 21 22 23 24 25 21 O 0.000000 22 H 1.991592 0.000000 23 H 2.063934 3.726500 0.000000 24 H 4.510080 6.105260 2.450810 0.000000 25 H 6.235570 7.347898 4.303963 2.495311 0.000000 26 H 6.393257 6.829412 4.978274 4.298350 2.479999 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9723717 0.4412176 0.3035590 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3168426682 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000955 0.002938 0.000667 Rot= 0.999999 0.000598 0.000135 0.001174 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845587823 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067869 -0.000027874 0.000057194 2 6 -0.000016069 0.000032897 0.000001819 3 6 0.000021426 -0.000019941 0.000015360 4 6 -0.000123309 -0.000022242 0.000032771 5 6 0.000134024 0.000216380 0.000286150 6 6 -0.000102997 0.000278279 0.000092471 7 6 -0.000085381 -0.000512731 -0.000160032 8 6 0.000041213 -0.000236914 0.000067450 9 6 0.000020681 0.000014272 -0.000028778 10 6 -0.000027194 0.000051989 -0.000014859 11 1 -0.000013094 -0.000090119 -0.000016854 12 6 -0.000015125 0.000016389 0.000025657 13 6 -0.000042194 0.000006137 -0.000046859 14 6 -0.000045565 -0.000017706 -0.000005175 15 6 0.000073996 0.000126941 0.000222097 16 1 0.000074080 0.000175202 -0.000075531 17 1 0.000020896 0.000022562 -0.000006706 18 1 0.000009569 -0.000035819 -0.000001505 19 1 0.000006647 0.000013782 0.000015775 20 6 0.000009125 0.000184046 0.000158197 21 8 0.000072492 -0.000256849 -0.000791036 22 1 0.000103829 0.000112595 -0.000065903 23 1 -0.000182171 -0.000085727 0.000233243 24 1 0.000005285 0.000043375 0.000005089 25 1 -0.000006358 -0.000014557 0.000005805 26 1 -0.000001673 0.000025631 -0.000005840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791036 RMS 0.000145348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001560367 RMS 0.000259647 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 1 out of 61 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 2 1 3 4 DE= -3.08D-05 DEPred=-3.20D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 4.2426D-01 1.5124D-01 Trust test= 9.63D-01 RLast= 5.04D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00741 0.01390 0.01646 0.01670 0.01695 Eigenvalues --- 0.01741 0.01781 0.01936 0.01953 0.01967 Eigenvalues --- 0.01975 0.01989 0.02072 0.02093 0.02129 Eigenvalues --- 0.02137 0.02141 0.02189 0.02192 0.02298 Eigenvalues --- 0.02307 0.04503 0.15599 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16089 0.21888 0.21999 0.22207 Eigenvalues --- 0.22536 0.22628 0.23552 0.24453 0.24498 Eigenvalues --- 0.24933 0.24997 0.32093 0.33262 0.34464 Eigenvalues --- 0.34993 0.35121 0.35126 0.35176 0.35201 Eigenvalues --- 0.35229 0.35265 0.35712 0.35914 0.37138 Eigenvalues --- 0.38022 0.38631 0.39147 0.40185 0.40389 Eigenvalues --- 0.40434 0.41660 0.41720 0.44767 0.45690 Eigenvalues --- 0.48571 0.48807 0.50252 0.50417 0.56246 Eigenvalues --- 0.940221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.80095378D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.15434 -1.15434 Iteration 1 RMS(Cart)= 0.01509393 RMS(Int)= 0.00006202 Iteration 2 RMS(Cart)= 0.00009965 RMS(Int)= 0.00000922 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000922 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69992 -0.00001 -0.00001 -0.00002 -0.00003 2.69990 R2 2.72986 0.00029 -0.00064 0.00108 0.00044 2.73030 R3 2.63913 -0.00002 -0.00019 0.00001 -0.00018 2.63895 R4 2.58571 -0.00015 0.00009 -0.00035 -0.00026 2.58545 R5 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R6 2.68473 -0.00015 0.00009 -0.00043 -0.00034 2.68439 R7 2.05304 0.00001 -0.00002 0.00002 0.00001 2.05305 R8 2.59631 0.00006 -0.00001 0.00013 0.00012 2.59643 R9 2.05391 0.00001 0.00001 0.00002 0.00002 2.05394 R10 2.70474 0.00033 -0.00011 0.00088 0.00077 2.70550 R11 2.04044 -0.00027 0.00021 -0.00083 -0.00062 2.03982 R12 2.70130 0.00089 0.00012 0.00218 0.00230 2.70360 R13 2.70508 -0.00015 -0.00006 -0.00024 -0.00030 2.70478 R14 2.79479 0.00053 -0.00328 0.00269 -0.00059 2.79420 R15 2.73311 -0.00014 0.00042 -0.00059 -0.00018 2.73293 R16 2.71096 -0.00013 -0.00026 -0.00021 -0.00047 2.71049 R17 2.63864 -0.00020 0.00014 -0.00057 -0.00043 2.63821 R18 2.70124 0.00002 0.00003 0.00004 0.00007 2.70131 R19 2.05689 0.00000 -0.00001 0.00001 0.00001 2.05689 R20 2.58356 0.00003 -0.00012 0.00010 -0.00002 2.58354 R21 2.05468 0.00000 -0.00002 0.00001 -0.00000 2.05468 R22 2.68490 -0.00000 -0.00006 0.00002 -0.00003 2.68487 R23 2.05245 -0.00001 -0.00002 -0.00001 -0.00003 2.05241 R24 2.59333 0.00004 -0.00007 0.00011 0.00004 2.59337 R25 2.05352 0.00001 -0.00000 0.00002 0.00002 2.05353 R26 2.04422 0.00010 0.00008 0.00023 0.00031 2.04453 R27 2.31182 -0.00022 -0.00104 0.00021 -0.00084 2.31098 R28 2.08549 0.00005 -0.00176 0.00077 -0.00098 2.08451 A1 2.09680 0.00023 0.00038 0.00082 0.00120 2.09800 A2 2.10025 -0.00039 0.00051 -0.00186 -0.00133 2.09892 A3 2.08613 0.00016 -0.00089 0.00104 0.00014 2.08627 A4 2.10901 0.00007 -0.00027 0.00034 0.00006 2.10907 A5 2.06359 -0.00004 0.00005 -0.00018 -0.00013 2.06347 A6 2.11058 -0.00003 0.00022 -0.00016 0.00006 2.11064 A7 2.08419 -0.00009 -0.00011 -0.00052 -0.00063 2.08356 A8 2.10467 0.00004 0.00005 0.00022 0.00026 2.10493 A9 2.09432 0.00005 0.00006 0.00031 0.00037 2.09469 A10 2.12115 0.00011 0.00015 0.00036 0.00051 2.12166 A11 2.08171 -0.00006 0.00012 -0.00026 -0.00014 2.08157 A12 2.08033 -0.00005 -0.00027 -0.00010 -0.00037 2.07995 A13 2.11371 0.00014 -0.00015 0.00080 0.00064 2.11435 A14 2.10170 -0.00019 0.00021 -0.00118 -0.00097 2.10073 A15 2.06778 0.00005 -0.00006 0.00039 0.00032 2.06810 A16 2.04151 -0.00046 0.00001 -0.00180 -0.00179 2.03973 A17 2.08086 -0.00028 0.00112 -0.00127 -0.00018 2.08068 A18 2.16081 0.00074 -0.00112 0.00307 0.00197 2.16278 A19 2.09865 -0.00024 0.00017 -0.00081 -0.00070 2.09795 A20 2.11698 0.00156 -0.00208 0.00672 0.00464 2.12162 A21 2.06751 -0.00132 0.00206 -0.00595 -0.00390 2.06362 A22 2.07999 0.00037 -0.00100 0.00174 0.00071 2.08070 A23 2.17583 -0.00035 0.00183 -0.00187 -0.00001 2.17582 A24 2.02734 -0.00001 -0.00086 0.00017 -0.00069 2.02665 A25 2.08485 -0.00004 0.00084 -0.00066 0.00016 2.08500 A26 2.10093 0.00005 0.00053 0.00011 0.00063 2.10157 A27 2.09740 -0.00001 -0.00136 0.00055 -0.00079 2.09661 A28 2.13551 0.00005 0.00016 0.00002 0.00016 2.13567 A29 2.07446 -0.00000 0.00000 0.00010 0.00012 2.07457 A30 2.07321 -0.00005 -0.00016 -0.00012 -0.00027 2.07294 A31 2.11343 -0.00001 0.00016 -0.00011 0.00004 2.11348 A32 2.06080 -0.00001 -0.00043 0.00008 -0.00035 2.06045 A33 2.10894 0.00002 0.00028 0.00003 0.00031 2.10926 A34 2.08049 -0.00006 -0.00066 0.00002 -0.00064 2.07985 A35 2.10801 0.00004 0.00035 0.00003 0.00038 2.10840 A36 2.09467 0.00002 0.00031 -0.00004 0.00027 2.09494 A37 2.11815 0.00000 0.00050 -0.00012 0.00038 2.11853 A38 2.08368 0.00002 0.00015 0.00006 0.00021 2.08389 A39 2.08134 -0.00002 -0.00064 0.00006 -0.00058 2.08076 A40 2.12588 0.00003 0.00038 0.00002 0.00038 2.12626 A41 2.10378 -0.00000 0.00145 -0.00046 0.00098 2.10475 A42 2.05348 -0.00003 -0.00174 0.00044 -0.00131 2.05217 A43 2.22289 0.00109 -0.00727 0.00760 0.00031 2.22320 A44 2.00735 -0.00042 -0.00123 -0.00139 -0.00265 2.00470 A45 2.05289 -0.00067 0.00865 -0.00624 0.00239 2.05528 D1 -0.00236 0.00001 0.00115 -0.00019 0.00095 -0.00140 D2 3.14137 -0.00001 0.00072 -0.00062 0.00010 3.14147 D3 3.14031 0.00002 -0.00192 0.00126 -0.00067 3.13964 D4 0.00085 0.00000 -0.00235 0.00083 -0.00152 -0.00067 D5 0.00153 -0.00001 -0.00136 -0.00005 -0.00140 0.00012 D6 -3.14066 -0.00000 -0.00233 0.00077 -0.00156 3.14097 D7 -3.14113 -0.00003 0.00169 -0.00149 0.00020 -3.14092 D8 -0.00013 -0.00002 0.00072 -0.00067 0.00005 -0.00008 D9 -3.12786 -0.00010 -0.00229 -0.00328 -0.00558 -3.13343 D10 0.00926 -0.00005 -0.00328 -0.00116 -0.00444 0.00482 D11 0.01480 -0.00009 -0.00534 -0.00184 -0.00719 0.00762 D12 -3.13126 -0.00004 -0.00633 0.00028 -0.00605 -3.13731 D13 0.00064 0.00001 0.00095 -0.00009 0.00085 0.00149 D14 -3.14021 -0.00000 -0.00054 0.00015 -0.00038 -3.14059 D15 3.14004 0.00002 0.00139 0.00034 0.00173 -3.14141 D16 -0.00080 0.00001 -0.00010 0.00059 0.00049 -0.00031 D17 0.00194 -0.00001 -0.00289 0.00064 -0.00225 -0.00031 D18 -3.13890 -0.00002 -0.00140 -0.00017 -0.00158 -3.14048 D19 -3.14040 -0.00000 -0.00142 0.00040 -0.00102 -3.14142 D20 0.00195 -0.00001 0.00007 -0.00042 -0.00035 0.00160 D21 -0.00276 0.00000 0.00267 -0.00090 0.00177 -0.00099 D22 3.13770 0.00004 -0.00100 0.00171 0.00072 3.13841 D23 3.13808 0.00001 0.00119 -0.00009 0.00110 3.13918 D24 -0.00465 0.00004 -0.00249 0.00253 0.00004 -0.00460 D25 0.00098 0.00001 -0.00053 0.00059 0.00006 0.00104 D26 -3.13999 -0.00000 0.00050 -0.00027 0.00023 -3.13976 D27 -3.13950 -0.00002 0.00307 -0.00198 0.00110 -3.13840 D28 0.00272 -0.00004 0.00410 -0.00284 0.00126 0.00398 D29 -0.02191 0.00015 0.00880 0.00251 0.01131 -0.01060 D30 3.10981 0.00004 0.02081 -0.00124 0.01959 3.12939 D31 3.11905 0.00016 0.00775 0.00339 0.01114 3.13018 D32 -0.03242 0.00005 0.01977 -0.00036 0.01942 -0.01300 D33 0.02949 -0.00017 -0.01373 -0.00187 -0.01559 0.01389 D34 -3.10503 -0.00024 -0.00770 -0.00916 -0.01686 -3.12188 D35 -3.10251 -0.00008 -0.02537 0.00170 -0.02365 -3.12616 D36 0.04616 -0.00015 -0.01933 -0.00559 -0.02491 0.02125 D37 -0.00000 0.00030 0.00000 0.00000 0.00000 -0.00000 D38 -3.13005 0.00015 -0.01101 0.00242 -0.00859 -3.13863 D39 3.13189 0.00020 0.01179 -0.00365 0.00814 3.14003 D40 0.00184 0.00005 0.00078 -0.00123 -0.00044 0.00140 D41 -0.01518 0.00006 0.00919 -0.00058 0.00861 -0.00656 D42 3.13056 0.00003 0.00793 -0.00124 0.00668 3.13724 D43 3.11993 0.00013 0.00367 0.00609 0.00977 3.12970 D44 -0.01752 0.00010 0.00240 0.00543 0.00784 -0.00968 D45 -3.13440 -0.00002 -0.00598 0.00150 -0.00448 -3.13889 D46 0.01760 -0.00006 -0.01329 0.00180 -0.01150 0.00610 D47 0.01408 -0.00009 -0.00012 -0.00560 -0.00572 0.00836 D48 -3.11710 -0.00014 -0.00742 -0.00530 -0.01273 -3.12983 D49 -0.00708 0.00007 0.00035 0.00246 0.00281 -0.00427 D50 3.13898 0.00002 0.00134 0.00034 0.00168 3.14066 D51 3.13038 0.00009 0.00162 0.00312 0.00474 3.13512 D52 -0.00675 0.00004 0.00261 0.00100 0.00361 -0.00314 D53 0.00857 -0.00004 -0.00211 -0.00190 -0.00401 0.00456 D54 -3.13683 -0.00002 -0.00057 -0.00141 -0.00199 -3.13882 D55 -3.12884 -0.00006 -0.00339 -0.00257 -0.00596 -3.13480 D56 0.00894 -0.00004 -0.00186 -0.00208 -0.00394 0.00500 D57 0.00476 -0.00004 -0.00055 -0.00179 -0.00234 0.00243 D58 3.14096 -0.00000 0.00063 -0.00007 0.00057 3.14152 D59 -3.13292 -0.00006 -0.00212 -0.00229 -0.00441 -3.13733 D60 0.00328 -0.00002 -0.00094 -0.00057 -0.00151 0.00177 D61 -0.00853 0.00005 0.00290 0.00171 0.00461 -0.00392 D62 3.12912 0.00007 0.00421 0.00229 0.00650 3.13561 D63 3.13842 0.00001 0.00173 0.00000 0.00173 3.14015 D64 -0.00712 0.00003 0.00303 0.00059 0.00362 -0.00351 D65 -0.00136 0.00002 -0.00256 0.00217 -0.00039 -0.00175 D66 3.13010 0.00006 0.00458 0.00187 0.00644 3.13654 D67 -3.13901 0.00000 -0.00386 0.00158 -0.00227 -3.14129 D68 -0.00755 0.00005 0.00327 0.00129 0.00455 -0.00299 Item Value Threshold Converged? Maximum Force 0.001560 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.077200 0.001800 NO RMS Displacement 0.015090 0.001200 NO Predicted change in Energy=-2.410536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002310 -0.001798 0.000008 2 6 0 -0.002420 -0.010698 1.428696 3 6 0 1.169706 0.008477 2.134111 4 6 0 2.404677 0.039430 1.432855 5 6 0 2.451924 0.050270 0.059739 6 6 0 1.253057 0.029506 -0.722582 7 6 0 1.233048 0.037105 -2.153107 8 6 0 -0.013248 0.000784 -2.856003 9 6 0 -1.247748 -0.026001 -2.103139 10 6 0 -1.201274 -0.023943 -0.707832 11 1 0 -2.137185 -0.043371 -0.152458 12 6 0 -2.506952 -0.057116 -2.779026 13 6 0 -2.575315 -0.067637 -4.144427 14 6 0 -1.371079 -0.050197 -4.898155 15 6 0 -0.144117 -0.018486 -4.284220 16 1 0 0.732944 -0.011485 -4.917673 17 1 0 -1.420915 -0.064140 -5.983604 18 1 0 -3.534635 -0.091365 -4.653086 19 1 0 -3.411092 -0.073934 -2.175336 20 6 0 2.481305 0.084112 -2.944296 21 8 0 3.627912 0.120633 -2.520634 22 1 0 2.337299 0.088510 -4.037921 23 1 0 3.401236 0.076840 -0.453351 24 1 0 3.334748 0.053569 1.995096 25 1 0 1.161633 0.000681 3.220481 26 1 0 -0.961933 -0.034327 1.939682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428723 0.000000 3 C 2.432553 1.368159 0.000000 4 C 2.797520 2.407623 1.420518 0.000000 5 C 2.450895 2.810972 2.439026 1.373971 0.000000 6 C 1.444814 2.491152 2.857986 2.443816 1.431690 7 C 2.480350 3.789192 4.287781 3.772511 2.526364 8 C 2.856054 4.284728 5.128418 4.923632 3.818517 9 C 2.446724 3.744988 4.878480 5.084068 4.286191 10 C 1.396474 2.449934 3.701248 4.193976 3.733701 11 H 2.145323 2.656753 4.020773 4.811297 4.594966 12 C 3.744661 4.896913 6.136859 6.470963 5.714942 13 C 4.881068 6.138626 7.311020 7.477825 6.554544 14 C 5.087292 6.473317 7.477419 7.371978 6.261482 15 C 4.286762 5.714678 6.551476 6.259765 5.061041 16 H 4.971670 6.388831 7.065325 6.567076 5.266244 17 H 6.150860 7.546998 8.521379 8.345642 7.178716 18 H 5.845450 7.033571 8.258743 8.504776 7.620346 19 H 4.048288 4.961057 6.289820 6.845076 6.275822 20 C 3.849899 5.030004 5.245591 4.378049 3.004369 21 O 4.417422 5.365982 5.265169 4.139199 2.836586 22 H 4.665319 5.947102 6.282010 5.471411 4.099441 23 H 3.429930 3.890327 3.417508 2.133612 1.079427 24 H 3.884403 3.385503 2.169968 1.086898 2.127204 25 H 3.422788 2.136736 1.086428 2.177675 3.414323 26 H 2.166370 1.087350 2.140917 3.405346 3.898174 6 7 8 9 10 6 C 0.000000 7 C 1.430685 0.000000 8 C 2.481096 1.431306 0.000000 9 C 2.857105 2.482102 1.446206 0.000000 10 C 2.454957 2.831690 2.454924 1.396083 0.000000 11 H 3.438618 3.920146 3.438344 2.143958 1.088461 12 C 4.286506 3.793185 2.495563 1.429470 2.448620 13 C 5.135649 4.298832 2.868607 2.435369 3.701363 14 C 4.932327 3.784758 2.452894 2.797840 4.193844 15 C 3.826182 2.537975 1.434330 2.444417 3.729365 16 H 4.227409 2.809856 2.192587 3.441650 4.632938 17 H 5.902309 4.661168 3.430398 3.884514 5.280496 18 H 6.195601 5.384906 3.954512 3.425836 4.584120 19 H 4.886255 4.645521 3.466155 2.165079 2.653180 20 C 2.539210 1.478626 2.497506 3.824331 4.309853 21 O 2.980139 2.424340 3.658536 4.895699 5.160251 22 H 3.488629 2.185071 2.632432 4.075421 4.860415 23 H 2.165502 2.755320 4.175790 4.934109 4.610642 24 H 3.423418 4.650269 5.894491 6.148263 5.280844 25 H 3.944228 5.374186 6.189022 5.843523 4.584275 26 H 3.463800 4.644778 4.888745 4.052920 2.658330 11 12 13 14 15 11 H 0.000000 12 C 2.652503 0.000000 13 C 4.016013 1.367152 0.000000 14 C 4.807141 2.404363 1.420773 0.000000 15 C 4.587417 2.801801 2.435710 1.372355 0.000000 16 H 5.562906 3.882373 3.397888 2.104470 1.081918 17 H 5.875010 3.383615 2.171457 1.086682 2.126077 18 H 4.712836 2.137617 1.086090 2.177780 3.411303 19 H 2.390775 1.087288 2.139132 3.402347 3.888907 20 C 5.398246 4.992992 5.199303 4.321628 2.949367 21 O 6.234701 6.142875 6.414996 5.538204 4.166269 22 H 5.927497 5.007274 4.916249 3.809371 2.495904 23 H 5.547891 6.350858 7.025958 6.522838 5.220553 24 H 5.879067 7.545194 8.522751 8.347005 7.178963 25 H 4.718141 7.032491 8.259014 8.504673 7.617473 26 H 2.399656 4.965260 6.294481 6.850085 6.277422 16 17 18 19 20 16 H 0.000000 17 H 2.403766 0.000000 18 H 4.276519 2.497766 0.000000 19 H 4.969643 4.296954 2.480890 0.000000 20 C 2.638205 4.948404 6.256381 5.944462 0.000000 21 O 3.760863 6.125109 7.476254 7.050154 1.222919 22 H 1.832462 4.234756 5.906809 6.044801 1.103075 23 H 5.201707 7.338714 8.110017 7.028213 2.655396 24 H 7.386474 9.289233 9.560740 7.931905 5.012673 25 H 8.149446 9.559756 9.168231 7.073204 6.304995 26 H 7.063741 7.936625 7.077191 4.788874 5.976885 21 22 23 24 25 21 O 0.000000 22 H 1.992203 0.000000 23 H 2.080134 3.739150 0.000000 24 H 4.525733 6.115016 2.449461 0.000000 25 H 6.249585 7.353523 4.303332 2.495354 0.000000 26 H 6.401961 6.828745 4.977571 4.297937 2.480163 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9708785 0.4413553 0.3034341 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1953902576 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001488 0.002333 -0.000883 Rot= 0.999999 0.000784 -0.000094 0.001417 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845606620 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051493 -0.000036193 -0.000111583 2 6 0.000004538 0.000014158 -0.000034411 3 6 0.000028805 0.000055006 0.000014508 4 6 0.000084455 -0.000122611 -0.000000528 5 6 -0.000161615 0.000277550 -0.000269253 6 6 0.000102475 0.000163577 -0.000170852 7 6 -0.000511653 -0.000315950 0.000470474 8 6 -0.000171076 -0.000334156 0.000213230 9 6 -0.000139442 0.000084652 0.000002516 10 6 -0.000085046 -0.000007023 -0.000053308 11 1 0.000004663 -0.000031792 0.000004820 12 6 -0.000027963 0.000023740 -0.000028524 13 6 0.000018656 0.000023176 0.000027697 14 6 -0.000021636 -0.000036968 -0.000037662 15 6 -0.000052400 0.000235567 -0.000261624 16 1 -0.000164668 0.000059586 0.000016026 17 1 -0.000014451 -0.000002010 -0.000003092 18 1 0.000002828 -0.000024280 0.000000820 19 1 -0.000009275 0.000002822 -0.000006810 20 6 -0.000232024 -0.000109378 0.000838062 21 8 0.000548840 -0.000008088 -0.000189229 22 1 0.000572424 0.000160507 -0.000219222 23 1 0.000152791 -0.000129087 -0.000160017 24 1 0.000007576 0.000066444 -0.000011218 25 1 0.000015642 -0.000010156 -0.000008550 26 1 -0.000003936 0.000000909 -0.000022272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838062 RMS 0.000190708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001410242 RMS 0.000233626 Search for a local minimum. Step number 5 out of a maximum of 151 on scan point 1 out of 61 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 2 1 3 4 5 DE= -1.88D-05 DEPred=-2.41D-05 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 4.2426D-01 1.9023D-01 Trust test= 7.80D-01 RLast= 6.34D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00403 0.01408 0.01646 0.01682 0.01720 Eigenvalues --- 0.01755 0.01794 0.01932 0.01962 0.01967 Eigenvalues --- 0.01977 0.01997 0.02074 0.02103 0.02130 Eigenvalues --- 0.02140 0.02154 0.02193 0.02195 0.02301 Eigenvalues --- 0.02312 0.04185 0.15900 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16025 0.17425 0.21978 0.22003 0.22484 Eigenvalues --- 0.22583 0.23550 0.24302 0.24469 0.24697 Eigenvalues --- 0.25003 0.26625 0.33074 0.33281 0.34993 Eigenvalues --- 0.35121 0.35126 0.35176 0.35201 0.35229 Eigenvalues --- 0.35265 0.35662 0.35891 0.37139 0.37152 Eigenvalues --- 0.38257 0.39020 0.39155 0.40212 0.40402 Eigenvalues --- 0.41629 0.41708 0.41977 0.44777 0.45873 Eigenvalues --- 0.48586 0.48811 0.50257 0.50448 0.69872 Eigenvalues --- 0.953871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.42691681D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62987 -0.60459 -0.02528 Iteration 1 RMS(Cart)= 0.01069665 RMS(Int)= 0.00002931 Iteration 2 RMS(Cart)= 0.00004820 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000624 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69990 -0.00001 -0.00002 -0.00002 -0.00004 2.69986 R2 2.73030 -0.00024 0.00026 -0.00069 -0.00042 2.72988 R3 2.63895 0.00011 -0.00012 0.00021 0.00011 2.63906 R4 2.58545 0.00016 -0.00016 0.00032 0.00016 2.58561 R5 2.05479 -0.00001 -0.00000 -0.00001 -0.00002 2.05478 R6 2.68439 0.00008 -0.00021 0.00024 0.00003 2.68442 R7 2.05305 -0.00001 0.00000 -0.00002 -0.00002 2.05303 R8 2.59643 -0.00005 0.00008 -0.00010 -0.00002 2.59641 R9 2.05394 0.00000 0.00002 -0.00000 0.00001 2.05395 R10 2.70550 -0.00029 0.00048 -0.00073 -0.00025 2.70525 R11 2.03982 0.00021 -0.00038 0.00057 0.00018 2.04000 R12 2.70360 -0.00088 0.00145 -0.00213 -0.00068 2.70292 R13 2.70478 0.00053 -0.00019 0.00106 0.00086 2.70564 R14 2.79420 0.00052 -0.00044 0.00122 0.00077 2.79497 R15 2.73293 0.00020 -0.00010 0.00054 0.00043 2.73336 R16 2.71049 0.00032 -0.00030 0.00071 0.00041 2.71090 R17 2.63821 0.00006 -0.00027 0.00022 -0.00005 2.63817 R18 2.70131 0.00003 0.00004 0.00005 0.00009 2.70140 R19 2.05689 -0.00000 0.00000 -0.00000 0.00000 2.05689 R20 2.58354 -0.00004 -0.00001 -0.00008 -0.00009 2.58345 R21 2.05468 0.00000 -0.00000 0.00001 0.00001 2.05468 R22 2.68487 -0.00003 -0.00002 -0.00007 -0.00009 2.68478 R23 2.05241 -0.00000 -0.00002 -0.00000 -0.00002 2.05239 R24 2.59337 0.00004 0.00003 0.00005 0.00008 2.59345 R25 2.05353 0.00000 0.00001 0.00001 0.00002 2.05355 R26 2.04453 -0.00014 0.00020 -0.00036 -0.00016 2.04437 R27 2.31098 0.00045 -0.00055 0.00049 -0.00006 2.31092 R28 2.08451 0.00014 -0.00066 0.00047 -0.00018 2.08433 A1 2.09800 -0.00021 0.00076 -0.00089 -0.00012 2.09787 A2 2.09892 0.00022 -0.00083 0.00103 0.00021 2.09913 A3 2.08627 -0.00001 0.00007 -0.00015 -0.00009 2.08618 A4 2.10907 -0.00002 0.00003 -0.00005 -0.00002 2.10906 A5 2.06347 -0.00001 -0.00008 -0.00008 -0.00016 2.06331 A6 2.11064 0.00003 0.00004 0.00013 0.00018 2.11082 A7 2.08356 0.00005 -0.00040 0.00038 -0.00002 2.08354 A8 2.10493 -0.00001 0.00016 -0.00010 0.00006 2.10499 A9 2.09469 -0.00004 0.00023 -0.00027 -0.00004 2.09465 A10 2.12166 -0.00010 0.00033 -0.00038 -0.00006 2.12160 A11 2.08157 0.00006 -0.00009 0.00025 0.00017 2.08174 A12 2.07995 0.00004 -0.00024 0.00013 -0.00011 2.07984 A13 2.11435 -0.00009 0.00040 -0.00051 -0.00011 2.11424 A14 2.10073 0.00011 -0.00060 0.00071 0.00011 2.10084 A15 2.06810 -0.00003 0.00020 -0.00020 0.00000 2.06810 A16 2.03973 0.00037 -0.00113 0.00145 0.00033 2.04005 A17 2.08068 0.00024 -0.00009 0.00069 0.00058 2.08127 A18 2.16278 -0.00061 0.00121 -0.00213 -0.00091 2.16187 A19 2.09795 0.00006 -0.00044 0.00026 -0.00022 2.09773 A20 2.12162 -0.00141 0.00287 -0.00525 -0.00237 2.11925 A21 2.06362 0.00135 -0.00241 0.00499 0.00259 2.06620 A22 2.08070 -0.00019 0.00043 -0.00065 -0.00025 2.08046 A23 2.17582 0.00037 0.00003 0.00109 0.00114 2.17696 A24 2.02665 -0.00018 -0.00045 -0.00042 -0.00088 2.02577 A25 2.08500 -0.00005 0.00012 -0.00002 0.00009 2.08509 A26 2.10157 0.00007 0.00041 0.00012 0.00052 2.10209 A27 2.09661 -0.00002 -0.00053 -0.00010 -0.00061 2.09600 A28 2.13567 -0.00005 0.00011 -0.00012 -0.00003 2.13564 A29 2.07457 0.00002 0.00007 0.00001 0.00009 2.07466 A30 2.07294 0.00003 -0.00018 0.00012 -0.00005 2.07289 A31 2.11348 0.00002 0.00003 0.00007 0.00009 2.11357 A32 2.06045 -0.00000 -0.00023 0.00006 -0.00017 2.06028 A33 2.10926 -0.00002 0.00020 -0.00013 0.00008 2.10933 A34 2.07985 0.00003 -0.00042 0.00010 -0.00032 2.07953 A35 2.10840 -0.00001 0.00025 -0.00005 0.00020 2.10859 A36 2.09494 -0.00002 0.00018 -0.00005 0.00012 2.09506 A37 2.11853 0.00002 0.00025 -0.00000 0.00024 2.11877 A38 2.08389 -0.00002 0.00013 -0.00011 0.00002 2.08391 A39 2.08076 0.00000 -0.00038 0.00011 -0.00026 2.08050 A40 2.12626 0.00004 0.00025 0.00015 0.00038 2.12664 A41 2.10475 0.00007 0.00065 0.00020 0.00084 2.10560 A42 2.05217 -0.00010 -0.00086 -0.00035 -0.00122 2.05095 A43 2.22320 0.00015 0.00003 0.00042 0.00044 2.22364 A44 2.00470 0.00055 -0.00169 0.00313 0.00143 2.00613 A45 2.05528 -0.00070 0.00170 -0.00355 -0.00187 2.05341 D1 -0.00140 0.00001 0.00063 0.00019 0.00082 -0.00059 D2 3.14147 -0.00001 0.00008 -0.00030 -0.00022 3.14125 D3 3.13964 0.00004 -0.00046 0.00150 0.00104 3.14068 D4 -0.00067 0.00002 -0.00101 0.00100 -0.00000 -0.00068 D5 0.00012 -0.00000 -0.00091 0.00006 -0.00086 -0.00073 D6 3.14097 0.00001 -0.00103 0.00129 0.00025 3.14122 D7 -3.14092 -0.00003 0.00017 -0.00124 -0.00107 3.14119 D8 -0.00008 -0.00001 0.00005 -0.00001 0.00003 -0.00005 D9 -3.13343 -0.00009 -0.00356 -0.00240 -0.00597 -3.13940 D10 0.00482 -0.00003 -0.00287 -0.00083 -0.00370 0.00112 D11 0.00762 -0.00006 -0.00464 -0.00111 -0.00575 0.00186 D12 -3.13731 -0.00000 -0.00395 0.00047 -0.00348 -3.14080 D13 0.00149 -0.00001 0.00056 -0.00070 -0.00014 0.00136 D14 -3.14059 -0.00001 -0.00025 -0.00013 -0.00038 -3.14097 D15 -3.14141 0.00000 0.00112 -0.00019 0.00093 -3.14048 D16 -0.00031 0.00001 0.00031 0.00038 0.00069 0.00038 D17 -0.00031 0.00002 -0.00148 0.00099 -0.00049 -0.00080 D18 -3.14048 -0.00001 -0.00102 -0.00017 -0.00119 3.14152 D19 -3.14142 0.00001 -0.00067 0.00042 -0.00025 3.14152 D20 0.00160 -0.00002 -0.00022 -0.00073 -0.00095 0.00065 D21 -0.00099 -0.00001 0.00117 -0.00075 0.00042 -0.00056 D22 3.13841 0.00004 0.00043 0.00154 0.00197 3.14039 D23 3.13918 0.00001 0.00072 0.00041 0.00112 3.14031 D24 -0.00460 0.00007 -0.00003 0.00270 0.00267 -0.00193 D25 0.00104 0.00001 0.00003 0.00022 0.00025 0.00129 D26 -3.13976 -0.00001 0.00015 -0.00107 -0.00092 -3.14068 D27 -3.13840 -0.00005 0.00076 -0.00203 -0.00127 -3.13967 D28 0.00398 -0.00007 0.00089 -0.00332 -0.00244 0.00155 D29 -0.01060 0.00009 0.00731 0.00058 0.00789 -0.00271 D30 3.12939 -0.00003 0.01279 -0.00230 0.01050 3.13989 D31 3.13018 0.00011 0.00718 0.00190 0.00908 3.13927 D32 -0.01300 -0.00000 0.01266 -0.00098 0.01169 -0.00132 D33 0.01389 -0.00008 -0.01012 -0.00010 -0.01022 0.00368 D34 -3.12188 -0.00018 -0.01079 -0.00449 -0.01528 -3.13716 D35 -3.12616 0.00002 -0.01545 0.00270 -0.01274 -3.13890 D36 0.02125 -0.00007 -0.01611 -0.00169 -0.01780 0.00346 D37 -0.00000 0.00008 0.00000 0.00000 -0.00000 -0.00000 D38 -3.13863 0.00019 -0.00565 0.00131 -0.00434 3.14022 D39 3.14003 -0.00003 0.00539 -0.00283 0.00256 -3.14060 D40 0.00140 0.00008 -0.00026 -0.00152 -0.00178 -0.00038 D41 -0.00656 0.00001 0.00563 -0.00098 0.00465 -0.00191 D42 3.13724 -0.00001 0.00438 -0.00122 0.00317 3.14041 D43 3.12970 0.00010 0.00624 0.00305 0.00929 3.13899 D44 -0.00968 0.00008 0.00499 0.00281 0.00780 -0.00188 D45 -3.13889 0.00000 -0.00296 0.00109 -0.00187 -3.14075 D46 0.00610 0.00001 -0.00753 0.00244 -0.00510 0.00101 D47 0.00836 -0.00009 -0.00360 -0.00318 -0.00678 0.00158 D48 -3.12983 -0.00008 -0.00818 -0.00183 -0.01001 -3.13985 D49 -0.00427 0.00006 0.00178 0.00161 0.00339 -0.00088 D50 3.14066 0.00000 0.00109 0.00004 0.00112 -3.14140 D51 3.13512 0.00008 0.00302 0.00185 0.00487 3.13999 D52 -0.00314 0.00002 0.00233 0.00028 0.00261 -0.00053 D53 0.00456 -0.00003 -0.00257 -0.00090 -0.00348 0.00109 D54 -3.13882 -0.00002 -0.00127 -0.00085 -0.00212 -3.14094 D55 -3.13480 -0.00004 -0.00383 -0.00114 -0.00497 -3.13978 D56 0.00500 -0.00003 -0.00252 -0.00110 -0.00362 0.00138 D57 0.00243 -0.00003 -0.00148 -0.00081 -0.00230 0.00013 D58 3.14152 -0.00001 0.00037 -0.00031 0.00007 3.14159 D59 -3.13733 -0.00004 -0.00282 -0.00086 -0.00369 -3.14102 D60 0.00177 -0.00002 -0.00097 -0.00036 -0.00133 0.00044 D61 -0.00392 0.00002 0.00297 0.00048 0.00345 -0.00046 D62 3.13561 0.00003 0.00418 0.00078 0.00496 3.14058 D63 3.14015 0.00000 0.00113 -0.00002 0.00111 3.14126 D64 -0.00351 0.00001 0.00234 0.00028 0.00262 -0.00088 D65 -0.00175 0.00004 -0.00030 0.00161 0.00131 -0.00044 D66 3.13654 0.00003 0.00415 0.00030 0.00445 3.14099 D67 -3.14129 0.00003 -0.00152 0.00132 -0.00020 -3.14148 D68 -0.00299 0.00002 0.00294 0.00000 0.00294 -0.00005 Item Value Threshold Converged? Maximum Force 0.001410 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.048774 0.001800 NO RMS Displacement 0.010698 0.001200 NO Predicted change in Energy=-1.215539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002144 -0.005745 -0.000444 2 6 0 -0.002391 -0.010316 1.428244 3 6 0 1.169813 0.015735 2.133476 4 6 0 2.404563 0.049366 1.431919 5 6 0 2.451500 0.055477 0.058773 6 6 0 1.252594 0.027383 -0.723018 7 6 0 1.233399 0.030907 -2.153207 8 6 0 -0.013228 -0.001489 -2.856638 9 6 0 -1.247794 -0.033038 -2.103630 10 6 0 -1.201348 -0.033645 -0.708345 11 1 0 -2.137216 -0.057722 -0.153080 12 6 0 -2.507404 -0.064299 -2.778858 13 6 0 -2.576817 -0.066440 -4.144195 14 6 0 -1.373118 -0.037165 -4.898327 15 6 0 -0.145764 -0.006328 -4.285042 16 1 0 0.729814 0.014325 -4.920100 17 1 0 -1.423518 -0.039711 -5.983846 18 1 0 -3.536344 -0.090256 -4.652432 19 1 0 -3.410986 -0.086797 -2.174514 20 6 0 2.484601 0.066383 -2.941105 21 8 0 3.630378 0.095631 -2.514728 22 1 0 2.345483 0.064395 -4.035272 23 1 0 3.400674 0.082361 -0.454761 24 1 0 3.334726 0.070101 1.993817 25 1 0 1.161968 0.011571 3.219859 26 1 0 -0.961841 -0.035265 1.939266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428703 0.000000 3 C 2.432597 1.368244 0.000000 4 C 2.797555 2.407696 1.420535 0.000000 5 C 2.450837 2.810936 2.438994 1.373961 0.000000 6 C 1.444589 2.490851 2.857717 2.443617 1.431559 7 C 2.480267 3.788888 4.287182 3.771617 2.525318 8 C 2.856239 4.284906 5.128462 4.923415 3.818082 9 C 2.446729 3.745087 4.878552 5.083956 4.285860 10 C 1.396530 2.450114 3.701458 4.194069 3.733593 11 H 2.145428 2.657125 4.021216 4.811595 4.594999 12 C 3.744442 4.896705 6.136722 6.470779 5.714650 13 C 4.881127 6.138640 7.311165 7.478008 6.554676 14 C 5.087396 6.473416 7.477670 7.372271 6.261720 15 C 4.287150 5.715086 6.551992 6.260264 5.061455 16 H 4.973221 6.390478 7.067286 6.569182 5.268309 17 H 6.150997 7.547155 8.521699 8.345999 7.179002 18 H 5.845428 7.033480 8.258795 8.504892 7.620431 19 H 4.047543 4.960266 6.289118 6.844378 6.275075 20 C 3.849063 5.028143 5.242385 4.373789 3.000081 21 O 4.415426 5.362394 5.259902 4.132891 2.830949 22 H 4.666476 5.947109 6.279969 5.467530 4.095427 23 H 3.429894 3.890392 3.417623 2.133749 1.079523 24 H 3.884448 3.385659 2.170094 1.086905 2.127134 25 H 3.422841 2.136841 1.086419 2.177659 3.414276 26 H 2.166244 1.087341 2.141090 3.405472 3.898126 6 7 8 9 10 6 C 0.000000 7 C 1.430323 0.000000 8 C 2.481023 1.431762 0.000000 9 C 2.856866 2.482512 1.446434 0.000000 10 C 2.454745 2.831924 2.455164 1.396058 0.000000 11 H 3.438442 3.920384 3.438563 2.143905 1.088461 12 C 4.286312 3.793957 2.496179 1.429520 2.448213 13 C 5.135917 4.300146 2.869497 2.435431 3.701088 14 C 4.932722 3.786060 2.453379 2.797509 4.193503 15 C 3.826821 2.539329 1.434547 2.444124 3.729312 16 H 4.229535 2.812395 2.193225 3.441755 4.633635 17 H 5.902744 4.662401 3.430715 3.884199 5.280181 18 H 6.195811 5.386210 3.955390 3.425949 4.583801 19 H 4.885577 4.645926 3.466603 2.165021 2.652353 20 C 2.537572 1.479036 2.500178 3.826490 4.310620 21 O 2.978043 2.424952 3.660901 4.897154 5.159972 22 H 3.488094 2.186325 2.637619 4.080732 4.863956 23 H 2.165463 2.753988 4.175017 4.933593 4.610463 24 H 3.423199 4.649185 5.894136 6.148105 5.280948 25 H 3.943949 5.373576 6.189109 5.843669 4.584549 26 H 3.463439 4.644545 4.888938 4.052997 2.658423 11 12 13 14 15 11 H 0.000000 12 C 2.651753 0.000000 13 C 4.015261 1.367101 0.000000 14 C 4.806416 2.404056 1.420726 0.000000 15 C 4.587116 2.801659 2.435872 1.372395 0.000000 16 H 5.563230 3.882096 3.397405 2.103675 1.081832 17 H 5.874310 3.383394 2.171434 1.086691 2.125960 18 H 4.711983 2.137679 1.086078 2.177804 3.411460 19 H 2.389462 1.087290 2.139135 3.402136 3.888764 20 C 5.399044 4.996350 5.204135 4.327059 2.954704 21 O 6.234263 6.145543 6.419556 5.543839 4.171768 22 H 5.931350 5.014543 4.925243 3.818792 2.504735 23 H 5.547870 6.350458 7.025985 6.522933 5.220741 24 H 5.879426 7.544997 8.522921 8.347272 7.179395 25 H 4.718700 7.032400 8.259169 8.504938 7.618005 26 H 2.399984 4.964908 6.294253 6.849952 6.277645 16 17 18 19 20 16 H 0.000000 17 H 2.402356 0.000000 18 H 4.275826 2.497850 0.000000 19 H 4.969376 4.296889 2.481089 0.000000 20 C 2.645451 4.954082 6.261387 5.947191 0.000000 21 O 3.769044 6.131473 7.481058 7.051938 1.222888 22 H 1.842774 4.244190 5.916139 6.051629 1.102977 23 H 5.203593 7.338836 8.110022 7.027438 2.649783 24 H 7.388567 9.289567 9.560855 7.931219 5.007613 25 H 8.151422 9.560101 9.168285 7.072541 6.301574 26 H 7.065059 7.936553 7.076834 4.787918 5.975477 21 22 23 24 25 21 O 0.000000 22 H 1.990975 0.000000 23 H 2.072778 3.732802 0.000000 24 H 4.518301 6.109709 2.449497 0.000000 25 H 6.243845 7.351219 4.303445 2.495492 0.000000 26 H 6.398725 6.829600 4.977624 4.298205 2.480458 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9712058 0.4412470 0.3034030 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1822547586 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000437 0.000451 0.000367 Rot= 1.000000 0.000487 0.000074 0.000868 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845619149 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088674 -0.000023454 -0.000065732 2 6 0.000038937 -0.000006322 0.000008679 3 6 -0.000027450 0.000055969 -0.000015675 4 6 0.000055628 -0.000078445 -0.000003225 5 6 -0.000036107 0.000069103 -0.000026636 6 6 0.000148829 0.000129030 -0.000082080 7 6 -0.000504403 -0.000116329 0.000220934 8 6 -0.000091293 -0.000010219 0.000104731 9 6 -0.000036431 -0.000003832 0.000009023 10 6 0.000008961 -0.000011484 0.000032848 11 1 0.000010380 0.000001629 0.000013569 12 6 0.000015958 -0.000006263 -0.000008946 13 6 0.000053864 0.000034804 0.000013228 14 6 -0.000031812 -0.000035752 -0.000029019 15 6 0.000124832 0.000086876 -0.000116567 16 1 0.000134018 0.000005634 0.000117451 17 1 -0.000016743 0.000004374 0.000002583 18 1 -0.000003728 -0.000009151 0.000000909 19 1 -0.000005651 -0.000004955 -0.000008861 20 6 -0.000549111 -0.000226711 0.000447560 21 8 0.000609321 0.000092323 -0.000192928 22 1 0.000167603 0.000099808 -0.000410027 23 1 0.000025378 -0.000064242 -0.000020893 24 1 -0.000006692 0.000038146 0.000006148 25 1 0.000002179 0.000002175 -0.000000639 26 1 0.000002208 -0.000022715 0.000003563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609321 RMS 0.000146752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506232 RMS 0.000109143 Search for a local minimum. Step number 6 out of a maximum of 151 on scan point 1 out of 61 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 2 1 3 4 5 6 DE= -1.25D-05 DEPred=-1.22D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 4.2426D-01 1.3199D-01 Trust test= 1.03D+00 RLast= 4.40D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 -1 0 Eigenvalues --- 0.00388 0.01417 0.01649 0.01681 0.01727 Eigenvalues --- 0.01757 0.01787 0.01938 0.01961 0.01967 Eigenvalues --- 0.01978 0.02005 0.02074 0.02101 0.02130 Eigenvalues --- 0.02143 0.02149 0.02192 0.02196 0.02302 Eigenvalues --- 0.02314 0.04115 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16279 0.17095 0.22001 0.22019 0.22544 Eigenvalues --- 0.22605 0.23558 0.24338 0.24560 0.25001 Eigenvalues --- 0.25690 0.25950 0.33038 0.33750 0.34993 Eigenvalues --- 0.35121 0.35126 0.35176 0.35201 0.35229 Eigenvalues --- 0.35265 0.35651 0.35989 0.36506 0.37252 Eigenvalues --- 0.38799 0.38891 0.40203 0.40275 0.40498 Eigenvalues --- 0.41561 0.41665 0.41829 0.44771 0.45821 Eigenvalues --- 0.48601 0.48816 0.50262 0.50448 0.77978 Eigenvalues --- 0.961481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.63524818D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26089 -0.19354 -0.15824 0.09089 Iteration 1 RMS(Cart)= 0.00320635 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69986 0.00001 -0.00001 0.00003 0.00002 2.69988 R2 2.72988 0.00005 -0.00003 0.00001 -0.00002 2.72986 R3 2.63906 0.00008 0.00003 0.00019 0.00022 2.63928 R4 2.58561 0.00002 0.00002 0.00007 0.00008 2.58569 R5 2.05478 0.00000 -0.00000 0.00000 -0.00000 2.05478 R6 2.68442 0.00003 -0.00002 0.00014 0.00012 2.68454 R7 2.05303 -0.00000 -0.00000 -0.00000 -0.00001 2.05303 R8 2.59641 -0.00001 0.00000 -0.00004 -0.00003 2.59638 R9 2.05395 -0.00000 0.00001 -0.00001 -0.00000 2.05395 R10 2.70525 -0.00004 -0.00000 -0.00019 -0.00020 2.70506 R11 2.04000 0.00003 -0.00001 0.00019 0.00018 2.04018 R12 2.70292 -0.00022 -0.00003 -0.00077 -0.00080 2.70212 R13 2.70564 -0.00029 0.00021 -0.00086 -0.00065 2.70499 R14 2.79497 0.00027 0.00042 0.00009 0.00051 2.79548 R15 2.73336 -0.00011 0.00007 -0.00028 -0.00022 2.73315 R16 2.71090 -0.00008 0.00010 -0.00027 -0.00018 2.71072 R17 2.63817 0.00008 -0.00005 0.00028 0.00023 2.63840 R18 2.70140 -0.00001 0.00003 -0.00005 -0.00002 2.70138 R19 2.05689 -0.00000 0.00000 -0.00001 -0.00001 2.05689 R20 2.58345 0.00007 -0.00002 0.00015 0.00013 2.58358 R21 2.05468 -0.00000 0.00000 -0.00001 -0.00000 2.05468 R22 2.68478 0.00005 -0.00002 0.00014 0.00012 2.68491 R23 2.05239 0.00000 -0.00001 0.00001 0.00000 2.05239 R24 2.59345 0.00002 0.00003 0.00001 0.00004 2.59349 R25 2.05355 -0.00000 0.00001 -0.00001 -0.00000 2.05355 R26 2.04437 0.00004 -0.00003 0.00012 0.00009 2.04446 R27 2.31092 0.00051 0.00001 0.00044 0.00045 2.31137 R28 2.08433 0.00038 0.00002 0.00097 0.00099 2.08532 A1 2.09787 -0.00009 0.00002 -0.00046 -0.00045 2.09743 A2 2.09913 0.00005 -0.00007 0.00043 0.00035 2.09948 A3 2.08618 0.00004 0.00006 0.00004 0.00009 2.08627 A4 2.10906 0.00001 0.00002 0.00001 0.00003 2.10908 A5 2.06331 -0.00000 -0.00005 0.00003 -0.00002 2.06329 A6 2.11082 -0.00001 0.00003 -0.00004 -0.00001 2.11081 A7 2.08354 0.00004 -0.00004 0.00024 0.00020 2.08374 A8 2.10499 -0.00002 0.00003 -0.00011 -0.00008 2.10491 A9 2.09465 -0.00002 0.00001 -0.00013 -0.00012 2.09453 A10 2.12160 -0.00003 0.00001 -0.00016 -0.00016 2.12145 A11 2.08174 0.00000 0.00002 0.00003 0.00006 2.08180 A12 2.07984 0.00002 -0.00003 0.00013 0.00010 2.07994 A13 2.11424 -0.00003 0.00003 -0.00024 -0.00021 2.11403 A14 2.10084 0.00002 -0.00005 0.00027 0.00022 2.10105 A15 2.06810 0.00001 0.00003 -0.00003 -0.00000 2.06810 A16 2.04005 0.00010 -0.00004 0.00062 0.00058 2.04063 A17 2.08127 -0.00012 0.00005 -0.00032 -0.00027 2.08099 A18 2.16187 0.00002 -0.00002 -0.00030 -0.00031 2.16156 A19 2.09773 0.00013 -0.00012 0.00055 0.00043 2.09817 A20 2.11925 0.00017 -0.00014 0.00002 -0.00012 2.11913 A21 2.06620 -0.00030 0.00025 -0.00057 -0.00031 2.06589 A22 2.08046 0.00011 0.00006 0.00012 0.00018 2.08063 A23 2.17696 -0.00035 0.00015 -0.00113 -0.00097 2.17599 A24 2.02577 0.00024 -0.00021 0.00101 0.00079 2.02656 A25 2.08509 -0.00011 -0.00003 -0.00028 -0.00031 2.08478 A26 2.10209 -0.00013 0.00014 -0.00060 -0.00046 2.10163 A27 2.09600 0.00024 -0.00010 0.00087 0.00077 2.09677 A28 2.13564 -0.00005 -0.00001 -0.00011 -0.00012 2.13552 A29 2.07466 0.00001 0.00003 -0.00007 -0.00004 2.07462 A30 2.07289 0.00004 -0.00002 0.00018 0.00016 2.07305 A31 2.11357 -0.00003 0.00001 -0.00009 -0.00008 2.11348 A32 2.06028 0.00002 -0.00003 0.00010 0.00007 2.06035 A33 2.10933 0.00000 0.00002 -0.00001 0.00001 2.10935 A34 2.07953 0.00008 -0.00007 0.00041 0.00033 2.07986 A35 2.10859 -0.00004 0.00005 -0.00022 -0.00017 2.10842 A36 2.09506 -0.00004 0.00003 -0.00018 -0.00016 2.09490 A37 2.11877 -0.00007 0.00005 -0.00024 -0.00019 2.11858 A38 2.08391 0.00002 0.00001 0.00004 0.00004 2.08395 A39 2.08050 0.00005 -0.00006 0.00021 0.00015 2.08065 A40 2.12664 -0.00010 0.00009 -0.00048 -0.00038 2.12625 A41 2.10560 -0.00013 0.00017 -0.00084 -0.00067 2.10493 A42 2.05095 0.00023 -0.00027 0.00132 0.00105 2.05200 A43 2.22364 0.00045 0.00071 0.00049 0.00120 2.22484 A44 2.00613 0.00000 0.00029 0.00027 0.00056 2.00669 A45 2.05341 -0.00046 -0.00101 -0.00075 -0.00176 2.05165 D1 -0.00059 0.00001 0.00019 0.00043 0.00062 0.00003 D2 3.14125 0.00000 -0.00011 0.00027 0.00016 3.14141 D3 3.14068 0.00002 0.00038 0.00044 0.00082 3.14150 D4 -0.00068 0.00001 0.00008 0.00028 0.00037 -0.00031 D5 -0.00073 0.00001 -0.00021 0.00076 0.00055 -0.00018 D6 3.14122 0.00000 0.00014 -0.00012 0.00002 3.14124 D7 3.14119 0.00000 -0.00040 0.00075 0.00035 3.14153 D8 -0.00005 -0.00001 -0.00004 -0.00013 -0.00018 -0.00023 D9 -3.13940 -0.00003 -0.00175 -0.00049 -0.00224 3.14154 D10 0.00112 -0.00000 -0.00101 -0.00011 -0.00111 0.00001 D11 0.00186 -0.00002 -0.00156 -0.00048 -0.00204 -0.00017 D12 -3.14080 0.00000 -0.00082 -0.00009 -0.00091 3.14148 D13 0.00136 -0.00003 -0.00005 -0.00119 -0.00125 0.00011 D14 -3.14097 -0.00001 -0.00008 -0.00042 -0.00051 -3.14148 D15 -3.14048 -0.00002 0.00025 -0.00103 -0.00078 -3.14126 D16 0.00038 -0.00000 0.00022 -0.00026 -0.00004 0.00034 D17 -0.00080 0.00002 -0.00005 0.00076 0.00071 -0.00009 D18 3.14152 0.00000 -0.00031 0.00031 0.00000 3.14152 D19 3.14152 0.00000 -0.00002 -0.00000 -0.00003 3.14150 D20 0.00065 -0.00001 -0.00028 -0.00046 -0.00073 -0.00008 D21 -0.00056 0.00000 0.00002 0.00047 0.00049 -0.00008 D22 3.14039 0.00002 0.00064 0.00047 0.00111 3.14150 D23 3.14031 0.00002 0.00027 0.00092 0.00120 3.14150 D24 -0.00193 0.00004 0.00090 0.00093 0.00182 -0.00011 D25 0.00129 -0.00002 0.00011 -0.00120 -0.00108 0.00021 D26 -3.14068 -0.00001 -0.00026 -0.00027 -0.00053 -3.14121 D27 -3.13967 -0.00004 -0.00050 -0.00120 -0.00170 -3.14137 D28 0.00155 -0.00002 -0.00087 -0.00027 -0.00115 0.00040 D29 -0.00271 0.00004 0.00213 0.00124 0.00337 0.00066 D30 3.13989 -0.00001 0.00242 0.00012 0.00254 -3.14075 D31 3.13927 0.00003 0.00251 0.00029 0.00280 -3.14111 D32 -0.00132 -0.00002 0.00280 -0.00082 0.00198 0.00066 D33 0.00368 -0.00004 -0.00263 -0.00173 -0.00437 -0.00069 D34 -3.13716 -0.00005 -0.00451 -0.00032 -0.00484 3.14119 D35 -3.13890 0.00000 -0.00292 -0.00065 -0.00357 3.14072 D36 0.00346 -0.00001 -0.00480 0.00076 -0.00404 -0.00058 D37 -0.00000 -0.00005 -0.00000 0.00000 0.00000 -0.00000 D38 3.14022 0.00011 -0.00084 0.00268 0.00184 -3.14113 D39 -3.14060 -0.00009 0.00029 -0.00110 -0.00081 -3.14141 D40 -0.00038 0.00007 -0.00056 0.00158 0.00103 0.00064 D41 -0.00191 0.00002 0.00107 0.00113 0.00220 0.00030 D42 3.14041 0.00001 0.00065 0.00084 0.00149 -3.14128 D43 3.13899 0.00003 0.00279 -0.00016 0.00263 -3.14156 D44 -0.00188 0.00002 0.00237 -0.00045 0.00192 0.00004 D45 -3.14075 -0.00001 -0.00032 -0.00085 -0.00117 3.14126 D46 0.00101 0.00000 -0.00106 -0.00053 -0.00158 -0.00058 D47 0.00158 -0.00002 -0.00215 0.00052 -0.00163 -0.00005 D48 -3.13985 -0.00001 -0.00289 0.00085 -0.00204 3.14130 D49 -0.00088 0.00002 0.00105 -0.00003 0.00102 0.00014 D50 -3.14140 -0.00001 0.00030 -0.00041 -0.00011 -3.14151 D51 3.13999 0.00003 0.00146 0.00026 0.00173 -3.14147 D52 -0.00053 0.00000 0.00072 -0.00012 0.00060 0.00007 D53 0.00109 -0.00001 -0.00101 -0.00006 -0.00107 0.00001 D54 -3.14094 -0.00000 -0.00064 0.00004 -0.00060 -3.14154 D55 -3.13978 -0.00002 -0.00143 -0.00036 -0.00179 -3.14157 D56 0.00138 -0.00001 -0.00106 -0.00026 -0.00132 0.00006 D57 0.00013 0.00000 -0.00071 0.00052 -0.00019 -0.00006 D58 3.14159 -0.00000 0.00001 -0.00003 -0.00002 3.14157 D59 -3.14102 -0.00000 -0.00109 0.00042 -0.00067 3.14149 D60 0.00044 -0.00001 -0.00037 -0.00013 -0.00051 -0.00007 D61 -0.00046 -0.00000 0.00098 -0.00046 0.00052 0.00005 D62 3.14058 0.00000 0.00140 -0.00031 0.00109 -3.14152 D63 3.14126 0.00000 0.00027 0.00008 0.00035 -3.14157 D64 -0.00088 0.00001 0.00069 0.00023 0.00092 0.00003 D65 -0.00044 0.00001 0.00052 -0.00007 0.00045 0.00001 D66 3.14099 0.00000 0.00123 -0.00039 0.00084 -3.14135 D67 -3.14148 0.00001 0.00010 -0.00022 -0.00012 3.14158 D68 -0.00005 -0.00000 0.00082 -0.00054 0.00028 0.00022 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.014073 0.001800 NO RMS Displacement 0.003207 0.001200 NO Predicted change in Energy=-2.805992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001603 -0.007185 -0.000040 2 6 0 -0.002199 -0.010027 1.428666 3 6 0 1.170335 0.018862 2.133323 4 6 0 2.404925 0.052187 1.431346 5 6 0 2.451274 0.056046 0.058190 6 6 0 1.251963 0.026415 -0.722731 7 6 0 1.232289 0.028216 -2.152492 8 6 0 -0.014045 -0.002159 -2.855829 9 6 0 -1.248649 -0.035454 -2.103178 10 6 0 -1.202078 -0.036987 -0.707775 11 1 0 -2.137785 -0.062269 -0.152301 12 6 0 -2.507779 -0.066598 -2.779285 13 6 0 -2.576202 -0.065717 -4.144743 14 6 0 -1.372190 -0.033146 -4.898361 15 6 0 -0.145205 -0.002700 -4.284272 16 1 0 0.731402 0.021412 -4.917867 17 1 0 -1.422137 -0.032264 -5.983902 18 1 0 -3.535422 -0.089479 -4.653567 19 1 0 -3.411777 -0.091030 -2.175638 20 6 0 2.483595 0.060886 -2.940851 21 8 0 3.630239 0.088981 -2.516055 22 1 0 2.344730 0.059623 -4.035581 23 1 0 3.400211 0.081699 -0.456044 24 1 0 3.335239 0.075173 1.992903 25 1 0 1.162916 0.016474 3.219711 26 1 0 -0.961368 -0.035542 1.940187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428713 0.000000 3 C 2.432664 1.368289 0.000000 4 C 2.797919 2.407930 1.420597 0.000000 5 C 2.451180 2.811068 2.438927 1.373943 0.000000 6 C 1.444581 2.490534 2.857230 2.443365 1.431455 7 C 2.479697 3.788155 4.286274 3.770882 2.524642 8 C 2.855836 4.284518 5.127849 4.922829 3.817420 9 C 2.446859 3.745424 4.878768 5.084206 4.285944 10 C 1.396648 2.450473 3.701798 4.194552 3.733945 11 H 2.145506 2.657614 4.021731 4.812199 4.595408 12 C 3.744960 4.897752 6.137552 6.471336 5.714763 13 C 4.881297 6.139338 7.311485 7.477854 6.554006 14 C 5.087389 6.473691 7.477415 7.371505 6.260530 15 C 4.286749 5.714732 6.551079 6.258951 5.059855 16 H 4.971765 6.388868 7.064840 6.566136 5.265009 17 H 6.150957 7.547375 8.521319 8.345025 7.177604 18 H 5.845736 7.034453 8.259405 8.504938 7.619867 19 H 4.048631 4.962135 6.290864 6.845792 6.275905 20 C 3.848803 5.027611 5.241532 4.372913 2.999219 21 O 4.416626 5.363323 5.260491 4.133367 2.831569 22 H 4.666937 5.947345 6.279828 5.467263 4.095159 23 H 3.430216 3.890622 3.417765 2.133942 1.079619 24 H 3.884809 3.385871 2.170184 1.086903 2.127174 25 H 3.422865 2.136829 1.086415 2.177639 3.414183 26 H 2.166240 1.087341 2.141126 3.405664 3.898260 6 7 8 9 10 6 C 0.000000 7 C 1.429898 0.000000 8 C 2.480666 1.431417 0.000000 9 C 2.857013 2.482245 1.446319 0.000000 10 C 2.454906 2.831537 2.454948 1.396180 0.000000 11 H 3.438554 3.919994 3.438451 2.144109 1.088457 12 C 4.286459 3.793412 2.495741 1.429510 2.448853 13 C 5.135514 4.299127 2.868795 2.435426 3.701592 14 C 4.932101 3.785086 2.453050 2.797913 4.194039 15 C 3.825899 2.538293 1.434452 2.444552 3.729542 16 H 4.227314 2.810380 2.192772 3.441847 4.633209 17 H 5.902049 4.661473 3.430520 3.884602 5.280716 18 H 6.195479 5.385192 3.954691 3.425892 4.584378 19 H 4.886226 4.645654 3.466286 2.165054 2.653358 20 C 2.537353 1.479304 2.499882 3.826307 4.310498 21 O 2.979282 2.426115 3.661224 4.897908 5.161108 22 H 3.488584 2.187357 2.638077 4.081127 4.864511 23 H 2.165444 2.753304 4.174105 4.933425 4.610697 24 H 3.423022 4.648538 5.893546 6.148345 5.281429 25 H 3.943459 5.372664 6.188519 5.843927 4.584888 26 H 3.463207 4.643945 4.888794 4.053558 2.658881 11 12 13 14 15 11 H 0.000000 12 C 2.652915 0.000000 13 C 4.016443 1.367172 0.000000 14 C 4.807502 2.404406 1.420791 0.000000 15 C 4.587713 2.801933 2.435813 1.372416 0.000000 16 H 5.563260 3.882470 3.397875 2.104389 1.081880 17 H 5.875426 3.383692 2.171519 1.086689 2.126070 18 H 4.713335 2.137641 1.086080 2.177767 3.411375 19 H 2.391187 1.087289 2.139205 3.402424 3.889039 20 C 5.398919 4.995615 5.202589 4.325247 2.952865 21 O 6.235408 6.145630 6.418448 5.542075 4.170009 22 H 5.931919 5.014086 4.923738 3.816869 2.503100 23 H 5.548188 6.350102 7.024653 6.520981 5.218470 24 H 5.880033 7.545511 8.522657 8.346325 7.177916 25 H 4.719247 7.033409 8.259717 8.504841 7.617172 26 H 2.400662 4.966464 6.295631 6.850878 6.277825 16 17 18 19 20 16 H 0.000000 17 H 2.403547 0.000000 18 H 4.276439 2.497807 0.000000 19 H 4.969747 4.297091 2.481013 0.000000 20 C 2.642032 4.952128 6.259758 5.946767 0.000000 21 O 3.765173 6.129206 7.479807 7.052537 1.223125 22 H 1.839217 4.241896 5.914417 6.051401 1.103503 23 H 5.199428 7.336569 8.108731 7.027803 2.648563 24 H 7.385229 9.288357 9.560787 7.932627 5.006738 25 H 8.149013 9.559883 9.169193 7.074543 6.300689 26 H 7.064108 7.937475 7.078577 4.790365 5.975081 21 22 23 24 25 21 O 0.000000 22 H 1.990566 0.000000 23 H 2.072827 3.731972 0.000000 24 H 4.518619 6.109334 2.449817 0.000000 25 H 6.244354 7.351041 4.303594 2.495495 0.000000 26 H 6.399723 6.830018 4.977855 4.298357 2.480417 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9711898 0.4413010 0.3034265 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1991367232 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000210 0.000019 0.000067 Rot= 1.000000 0.000142 -0.000014 0.000249 Ang= 0.03 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) = -652.845622221 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092429 -0.000002963 -0.000030098 2 6 0.000025985 0.000015428 0.000008719 3 6 -0.000025363 -0.000005385 -0.000029700 4 6 0.000019109 -0.000000332 -0.000000014 5 6 0.000017455 0.000002793 0.000043907 6 6 0.000088839 -0.000018775 0.000005591 7 6 -0.000061471 0.000005968 0.000022120 8 6 -0.000069802 -0.000035952 -0.000000588 9 6 -0.000023853 0.000008847 0.000042504 10 6 0.000049594 0.000006100 0.000000788 11 1 0.000004537 -0.000001723 0.000006915 12 6 0.000021627 0.000002496 -0.000007632 13 6 0.000054891 -0.000000629 0.000029280 14 6 0.000005824 0.000000805 -0.000007497 15 6 -0.000022640 0.000009820 -0.000133912 16 1 -0.000024988 -0.000006283 0.000061234 17 1 -0.000023615 0.000001869 0.000002836 18 1 -0.000005522 0.000000771 0.000001071 19 1 -0.000011175 -0.000001957 -0.000014158 20 6 -0.000154820 0.000072712 0.000044258 21 8 0.000174586 -0.000016072 -0.000056627 22 1 0.000085973 -0.000023568 -0.000026602 23 1 -0.000025323 -0.000012065 0.000009156 24 1 -0.000009760 0.000003278 0.000011402 25 1 -0.000002302 0.000005243 0.000003061 26 1 0.000004645 -0.000010427 0.000013985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174586 RMS 0.000042674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148533 RMS 0.000030443 Search for a local minimum. Step number 7 out of a maximum of 151 on scan point 1 out of 61 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 2 1 3 4 5 6 7 DE= -3.07D-06 DEPred=-2.81D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 4.2426D-01 4.1502D-02 Trust test= 1.10D+00 RLast= 1.38D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 -1 0 Eigenvalues --- 0.00394 0.01427 0.01645 0.01681 0.01728 Eigenvalues --- 0.01757 0.01780 0.01937 0.01958 0.01966 Eigenvalues --- 0.01974 0.02008 0.02074 0.02100 0.02131 Eigenvalues --- 0.02142 0.02148 0.02194 0.02198 0.02289 Eigenvalues --- 0.02315 0.04703 0.15457 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16064 0.16708 0.21882 0.22004 0.22546 Eigenvalues --- 0.22595 0.23153 0.23565 0.24557 0.24899 Eigenvalues --- 0.25275 0.26214 0.32880 0.33630 0.34992 Eigenvalues --- 0.35121 0.35126 0.35176 0.35200 0.35229 Eigenvalues --- 0.35264 0.35685 0.35811 0.36018 0.37277 Eigenvalues --- 0.38336 0.38969 0.39826 0.40218 0.40394 Eigenvalues --- 0.41665 0.41731 0.44726 0.45325 0.45892 Eigenvalues --- 0.48637 0.48822 0.50294 0.50607 0.77286 Eigenvalues --- 0.938851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-4.45550425D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99305 0.04443 -0.05872 -0.00475 0.02599 Iteration 1 RMS(Cart)= 0.00031398 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69988 0.00000 -0.00000 0.00001 0.00001 2.69989 R2 2.72986 0.00005 -0.00001 0.00013 0.00011 2.72998 R3 2.63928 -0.00006 0.00001 -0.00013 -0.00012 2.63916 R4 2.58569 -0.00004 0.00001 -0.00008 -0.00007 2.58562 R5 2.05478 0.00000 -0.00000 0.00001 0.00001 2.05479 R6 2.68454 -0.00001 0.00001 -0.00002 -0.00001 2.68453 R7 2.05303 0.00000 -0.00000 0.00001 0.00001 2.05304 R8 2.59638 0.00000 -0.00000 0.00000 0.00000 2.59638 R9 2.05395 -0.00000 -0.00000 -0.00001 -0.00001 2.05394 R10 2.70506 0.00004 -0.00002 0.00009 0.00007 2.70512 R11 2.04018 -0.00003 0.00001 -0.00006 -0.00004 2.04014 R12 2.70212 0.00007 -0.00007 0.00017 0.00009 2.70221 R13 2.70499 0.00010 0.00004 0.00016 0.00021 2.70519 R14 2.79548 0.00011 0.00011 0.00014 0.00025 2.79573 R15 2.73315 0.00000 0.00001 -0.00001 0.00000 2.73315 R16 2.71072 0.00007 0.00003 0.00014 0.00017 2.71089 R17 2.63840 -0.00003 0.00000 -0.00004 -0.00004 2.63836 R18 2.70138 -0.00002 0.00000 -0.00006 -0.00005 2.70133 R19 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R20 2.58358 -0.00002 -0.00000 -0.00004 -0.00004 2.58354 R21 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R22 2.68491 -0.00003 -0.00000 -0.00006 -0.00007 2.68484 R23 2.05239 0.00000 0.00000 0.00001 0.00001 2.05241 R24 2.59349 -0.00002 0.00000 -0.00004 -0.00004 2.59345 R25 2.05355 -0.00000 0.00000 -0.00001 -0.00000 2.05354 R26 2.04446 -0.00006 -0.00002 -0.00013 -0.00015 2.04431 R27 2.31137 0.00014 0.00004 0.00013 0.00017 2.31154 R28 2.08532 0.00002 0.00005 0.00004 0.00008 2.08540 A1 2.09743 -0.00001 -0.00004 -0.00002 -0.00005 2.09738 A2 2.09948 -0.00003 0.00002 -0.00006 -0.00004 2.09945 A3 2.08627 0.00003 0.00001 0.00007 0.00009 2.08636 A4 2.10908 0.00001 0.00000 0.00003 0.00003 2.10912 A5 2.06329 0.00001 -0.00000 0.00008 0.00007 2.06337 A6 2.11081 -0.00002 0.00000 -0.00011 -0.00011 2.11071 A7 2.08374 0.00001 0.00001 0.00005 0.00006 2.08381 A8 2.10491 -0.00001 -0.00000 -0.00005 -0.00005 2.10486 A9 2.09453 -0.00000 -0.00001 -0.00000 -0.00001 2.09452 A10 2.12145 -0.00001 -0.00002 -0.00004 -0.00005 2.12139 A11 2.08180 -0.00001 0.00001 -0.00008 -0.00007 2.08173 A12 2.07994 0.00002 0.00001 0.00012 0.00013 2.08006 A13 2.11403 0.00001 -0.00001 0.00005 0.00004 2.11407 A14 2.10105 -0.00000 0.00002 0.00001 0.00003 2.10108 A15 2.06810 -0.00001 -0.00001 -0.00006 -0.00007 2.06803 A16 2.04063 -0.00003 0.00005 -0.00007 -0.00002 2.04061 A17 2.08099 -0.00005 0.00000 -0.00015 -0.00015 2.08084 A18 2.16156 0.00007 -0.00005 0.00022 0.00017 2.16173 A19 2.09817 -0.00001 -0.00000 0.00007 0.00007 2.09824 A20 2.11913 0.00001 -0.00014 -0.00000 -0.00014 2.11898 A21 2.06589 0.00000 0.00014 -0.00006 0.00007 2.06596 A22 2.08063 -0.00001 -0.00000 -0.00007 -0.00008 2.08056 A23 2.17599 0.00001 0.00001 -0.00001 -0.00000 2.17599 A24 2.02656 0.00000 -0.00000 0.00008 0.00008 2.02664 A25 2.08478 0.00001 -0.00002 0.00003 0.00002 2.08480 A26 2.10163 -0.00002 -0.00000 -0.00011 -0.00011 2.10152 A27 2.09677 0.00001 0.00002 0.00008 0.00009 2.09687 A28 2.13552 0.00002 -0.00001 0.00006 0.00005 2.13557 A29 2.07462 -0.00002 0.00000 -0.00008 -0.00008 2.07454 A30 2.07305 -0.00000 0.00001 0.00003 0.00003 2.07308 A31 2.11348 0.00001 -0.00000 0.00001 0.00001 2.11350 A32 2.06035 0.00001 0.00001 0.00010 0.00011 2.06047 A33 2.10935 -0.00002 -0.00001 -0.00011 -0.00013 2.10922 A34 2.07986 0.00004 0.00001 0.00015 0.00016 2.08003 A35 2.10842 -0.00002 -0.00001 -0.00009 -0.00010 2.10832 A36 2.09490 -0.00002 -0.00001 -0.00006 -0.00006 2.09484 A37 2.11858 -0.00003 -0.00001 -0.00012 -0.00013 2.11845 A38 2.08395 -0.00001 -0.00001 -0.00008 -0.00008 2.08387 A39 2.08065 0.00004 0.00002 0.00020 0.00021 2.08087 A40 2.12625 -0.00000 0.00000 -0.00001 -0.00001 2.12624 A41 2.10493 -0.00004 -0.00002 -0.00025 -0.00027 2.10466 A42 2.05200 0.00004 0.00001 0.00027 0.00028 2.05228 A43 2.22484 0.00011 0.00017 0.00020 0.00036 2.22521 A44 2.00669 0.00004 0.00013 0.00023 0.00036 2.00705 A45 2.05165 -0.00015 -0.00030 -0.00042 -0.00072 2.05093 D1 0.00003 0.00000 -0.00002 0.00006 0.00004 0.00007 D2 3.14141 0.00000 -0.00003 0.00019 0.00016 3.14157 D3 3.14150 0.00000 0.00009 0.00004 0.00014 -3.14155 D4 -0.00031 0.00000 0.00008 0.00017 0.00025 -0.00006 D5 -0.00018 0.00000 0.00002 0.00015 0.00018 -0.00001 D6 3.14124 0.00001 0.00009 0.00025 0.00034 3.14159 D7 3.14153 0.00000 -0.00009 0.00017 0.00008 -3.14157 D8 -0.00023 0.00000 -0.00001 0.00026 0.00025 0.00002 D9 3.14154 -0.00000 -0.00004 -0.00003 -0.00007 3.14148 D10 0.00001 -0.00000 0.00004 -0.00012 -0.00008 -0.00008 D11 -0.00017 0.00000 0.00007 -0.00004 0.00003 -0.00015 D12 3.14148 -0.00000 0.00015 -0.00014 0.00001 3.14149 D13 0.00011 -0.00000 -0.00004 -0.00013 -0.00017 -0.00006 D14 -3.14148 -0.00000 0.00001 -0.00014 -0.00013 3.14158 D15 -3.14126 -0.00000 -0.00003 -0.00026 -0.00029 -3.14155 D16 0.00034 -0.00001 0.00002 -0.00027 -0.00025 0.00009 D17 -0.00009 0.00000 0.00009 -0.00002 0.00007 -0.00002 D18 3.14152 0.00000 0.00002 0.00004 0.00006 3.14157 D19 3.14150 0.00000 0.00004 -0.00001 0.00004 3.14153 D20 -0.00008 0.00000 -0.00002 0.00005 0.00002 -0.00006 D21 -0.00008 0.00000 -0.00009 0.00024 0.00016 0.00008 D22 3.14150 0.00000 0.00007 0.00008 0.00015 -3.14154 D23 3.14150 0.00000 -0.00002 0.00019 0.00017 -3.14151 D24 -0.00011 0.00000 0.00014 0.00002 0.00017 0.00006 D25 0.00021 -0.00000 0.00003 -0.00030 -0.00027 -0.00007 D26 -3.14121 -0.00001 -0.00005 -0.00040 -0.00045 3.14153 D27 -3.14137 -0.00000 -0.00013 -0.00014 -0.00027 3.14155 D28 0.00040 -0.00001 -0.00020 -0.00024 -0.00044 -0.00004 D29 0.00066 -0.00001 -0.00017 -0.00030 -0.00046 0.00019 D30 -3.14075 -0.00001 -0.00051 -0.00004 -0.00055 -3.14130 D31 -3.14111 -0.00001 -0.00009 -0.00019 -0.00029 -3.14140 D32 0.00066 -0.00001 -0.00043 0.00006 -0.00037 0.00029 D33 -0.00069 0.00001 0.00029 0.00011 0.00040 -0.00029 D34 3.14119 0.00000 -0.00001 0.00022 0.00021 3.14140 D35 3.14072 0.00001 0.00062 -0.00013 0.00049 3.14121 D36 -0.00058 0.00000 0.00033 -0.00003 0.00030 -0.00029 D37 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 D38 -3.14113 -0.00002 0.00025 -0.00056 -0.00031 -3.14143 D39 -3.14141 0.00002 -0.00034 0.00025 -0.00009 -3.14150 D40 0.00064 -0.00002 -0.00008 -0.00031 -0.00039 0.00025 D41 0.00030 -0.00000 -0.00023 0.00011 -0.00013 0.00017 D42 -3.14128 -0.00000 -0.00021 0.00002 -0.00019 -3.14147 D43 -3.14156 0.00000 0.00004 0.00001 0.00005 -3.14151 D44 0.00004 0.00000 0.00006 -0.00007 -0.00001 0.00003 D45 3.14126 0.00001 0.00017 0.00008 0.00025 3.14151 D46 -0.00058 0.00001 0.00036 -0.00002 0.00034 -0.00023 D47 -0.00005 -0.00000 -0.00012 0.00018 0.00006 0.00001 D48 3.14130 -0.00000 0.00008 0.00008 0.00016 3.14146 D49 0.00014 -0.00000 0.00005 -0.00014 -0.00009 0.00005 D50 -3.14151 -0.00000 -0.00002 -0.00005 -0.00007 -3.14158 D51 -3.14147 0.00000 0.00003 -0.00006 -0.00003 -3.14149 D52 0.00007 0.00000 -0.00004 0.00003 -0.00001 0.00006 D53 0.00001 -0.00000 0.00001 -0.00006 -0.00005 -0.00004 D54 -3.14154 -0.00000 -0.00002 -0.00001 -0.00003 -3.14157 D55 -3.14157 -0.00000 0.00003 -0.00014 -0.00012 3.14150 D56 0.00006 -0.00000 -0.00000 -0.00009 -0.00009 -0.00003 D57 -0.00006 -0.00000 -0.00002 0.00009 0.00007 0.00000 D58 3.14157 0.00000 -0.00002 0.00008 0.00005 -3.14157 D59 3.14149 -0.00000 0.00001 0.00003 0.00004 3.14153 D60 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00004 D61 0.00005 0.00000 -0.00004 0.00002 -0.00002 0.00004 D62 -3.14152 0.00000 -0.00005 0.00004 -0.00001 -3.14153 D63 -3.14157 -0.00000 -0.00004 0.00003 -0.00000 -3.14158 D64 0.00003 0.00000 -0.00005 0.00006 0.00000 0.00004 D65 0.00001 0.00000 0.00011 -0.00016 -0.00005 -0.00004 D66 -3.14135 -0.00000 -0.00008 -0.00006 -0.00014 -3.14149 D67 3.14158 -0.00000 0.00013 -0.00019 -0.00006 3.14152 D68 0.00022 -0.00000 -0.00006 -0.00009 -0.00015 0.00007 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-2.223854D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4287 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4446 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.3966 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4206 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3739 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4315 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0796 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4299 -DE/DX = 0.0001 ! ! R13 R(7,8) 1.4314 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.4793 -DE/DX = 0.0001 ! ! R15 R(8,9) 1.4463 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4345 -DE/DX = 0.0001 ! ! R17 R(9,10) 1.3962 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4295 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3672 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4208 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0861 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3724 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0819 -DE/DX = -0.0001 ! ! R27 R(20,21) 1.2231 -DE/DX = 0.0001 ! ! R28 R(20,22) 1.1035 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1737 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.2915 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5347 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8416 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2178 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.9405 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3897 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.6026 -DE/DX = 0.0 ! ! A9 A(4,3,25) 120.0077 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.55 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.2784 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.1716 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1252 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.3815 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.4933 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.9197 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2321 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.8481 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 120.2161 -DE/DX = 0.0 ! ! A20 A(6,7,20) 121.417 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.3668 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.2116 -DE/DX = 0.0 ! ! A23 A(7,8,15) 124.6749 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.1135 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.4493 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.4146 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.1362 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3561 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8671 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.7768 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0937 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.0495 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8568 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.1673 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.8036 -DE/DX = 0.0 ! ! A36 A(14,13,18) 120.0292 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.3856 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4017 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2127 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.8254 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.6036 -DE/DX = 0.0 ! ! A42 A(14,15,16) 117.5711 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.4741 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 114.9747 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.5511 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0017 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9894 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -180.0055 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) -0.0178 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0106 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9799 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -180.0034 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) -0.0129 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) 179.9972 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 0.0005 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.01 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) 179.9933 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0062 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 180.0067 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.9811 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.0194 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0051 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.9957 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9944 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.0047 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0043 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -180.0054 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -180.0051 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.0062 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0118 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0218 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 180.0129 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 0.0229 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 0.0377 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) -179.9519 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -179.9725 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) 0.0379 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.0397 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) 179.9768 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) 179.9501 -DE/DX = 0.0 ! ! D36 D(20,7,8,15) -0.0333 -DE/DX = 0.0 ! ! D37 D(6,7,20,21) 0.0 -DE/DX = 0.0 ! ! D38 D(6,7,20,22) -179.9734 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) -179.9898 -DE/DX = 0.0 ! ! D40 D(8,7,20,22) 0.0368 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 0.0171 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) -179.9823 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) -179.9981 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) 0.0025 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.9809 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) -0.033 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -0.003 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 179.9831 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.0079 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) -179.9954 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.9927 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) 0.004 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.0008 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.997 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 180.0014 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.0036 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.0037 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -180.0015 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.9942 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.0037 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0031 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.9959 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9989 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.002 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0003 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -179.9863 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.9994 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.0128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00684432 RMS(Int)= 0.00575220 Iteration 2 RMS(Cart)= 0.00017064 RMS(Int)= 0.00575050 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00575050 Iteration 1 RMS(Cart)= 0.00291202 RMS(Int)= 0.00244576 Iteration 2 RMS(Cart)= 0.00124006 RMS(Int)= 0.00272822 Iteration 3 RMS(Cart)= 0.00052786 RMS(Int)= 0.00299202 Iteration 4 RMS(Cart)= 0.00022467 RMS(Int)= 0.00312330 Iteration 5 RMS(Cart)= 0.00009561 RMS(Int)= 0.00318210 Iteration 6 RMS(Cart)= 0.00004069 RMS(Int)= 0.00320761 Iteration 7 RMS(Cart)= 0.00001732 RMS(Int)= 0.00321856 Iteration 8 RMS(Cart)= 0.00000737 RMS(Int)= 0.00322323 Iteration 9 RMS(Cart)= 0.00000314 RMS(Int)= 0.00322522 Iteration 10 RMS(Cart)= 0.00000133 RMS(Int)= 0.00322607 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00322643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001738 -0.012067 -0.000062 2 6 0 -0.002250 -0.011478 1.428653 3 6 0 1.169987 0.024273 2.133409 4 6 0 2.404565 0.061363 1.431626 5 6 0 2.451152 0.061545 0.058473 6 6 0 1.252145 0.024361 -0.722670 7 6 0 1.232822 0.019736 -2.152524 8 6 0 -0.013873 -0.005125 -2.855748 9 6 0 -1.248392 -0.041243 -2.103070 10 6 0 -1.201759 -0.045589 -0.707738 11 1 0 -2.137400 -0.072071 -0.152210 12 6 0 -2.507515 -0.070039 -2.779233 13 6 0 -2.576025 -0.063361 -4.144642 14 6 0 -1.372231 -0.026937 -4.898354 15 6 0 -0.145210 0.000912 -4.284261 16 1 0 0.731456 0.027221 -4.917553 17 1 0 -1.422510 -0.021321 -5.983863 18 1 0 -3.535331 -0.085037 -4.653412 19 1 0 -3.411562 -0.096645 -2.175750 20 6 0 2.483599 0.075172 -2.940723 21 8 0 3.630951 0.027355 -2.518858 22 1 0 2.343904 0.079742 -4.035383 23 1 0 3.400057 0.089158 -0.455669 24 1 0 3.334595 0.089903 1.993392 25 1 0 1.162329 0.024885 3.219802 26 1 0 -0.961356 -0.039295 1.940183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428721 0.000000 3 C 2.432658 1.368246 0.000000 4 C 2.797982 2.407919 1.420584 0.000000 5 C 2.451219 2.811033 2.438879 1.373944 0.000000 6 C 1.444648 2.490579 2.857261 2.443448 1.431497 7 C 2.479853 3.788299 4.286396 3.771054 2.524793 8 C 2.855737 4.284422 5.127775 4.922890 3.817522 9 C 2.446695 3.745240 4.878586 5.084162 4.285960 10 C 1.396543 2.450337 3.701644 4.194507 3.733941 11 H 2.145381 2.657380 4.021460 4.812047 4.595329 12 C 3.744797 4.897560 6.137342 6.471255 5.714742 13 C 4.881089 6.139106 7.311238 7.477741 6.553952 14 C 5.087364 6.473647 7.477378 7.371610 6.260688 15 C 4.286739 5.714717 6.551090 6.259104 5.060050 16 H 4.971494 6.388596 7.064586 6.566014 5.264918 17 H 6.150971 7.547359 8.521339 8.345228 7.177879 18 H 5.845498 7.034173 8.259110 8.504792 7.619798 19 H 4.048627 4.962094 6.290791 6.845835 6.276001 20 C 3.848991 5.027763 5.241658 4.373085 2.999402 21 O 4.417814 5.365119 5.263074 4.136606 2.834737 22 H 4.666689 5.947138 6.279742 5.467377 4.095301 23 H 3.430218 3.890564 3.417711 2.133931 1.079595 24 H 3.884867 3.385815 2.170125 1.086899 2.127249 25 H 3.422844 2.136769 1.086420 2.177625 3.414148 26 H 2.166297 1.087346 2.141027 3.405611 3.898232 6 7 8 9 10 6 C 0.000000 7 C 1.429992 0.000000 8 C 2.480664 1.431570 0.000000 9 C 2.857007 2.482456 1.446328 0.000000 10 C 2.454946 2.831759 2.454925 1.396118 0.000000 11 H 3.438567 3.920215 3.438454 2.144094 1.088456 12 C 4.286421 3.793540 2.495660 1.429482 2.448815 13 C 5.135413 4.299158 2.868669 2.435388 3.701518 14 C 4.932171 3.785242 2.453130 2.798062 4.194124 15 C 3.825975 2.538431 1.434551 2.444665 3.729609 16 H 4.227075 2.810126 2.192625 3.441773 4.633052 17 H 5.902204 4.661720 3.430688 3.884748 5.280797 18 H 6.195371 5.385230 3.954572 3.425822 4.584263 19 H 4.886332 4.645900 3.466274 2.165099 2.653468 20 C 2.537482 1.479450 2.500207 3.826613 4.310762 21 O 2.980775 2.425960 3.660505 4.897507 5.161450 22 H 3.488419 2.187067 2.637775 4.080816 4.864222 23 H 2.165413 2.753369 4.174229 4.933458 4.610684 24 H 3.423140 4.648762 5.893677 6.148330 5.281379 25 H 3.943495 5.372791 6.188429 5.843707 4.584697 26 H 3.463297 4.644153 4.888747 4.053429 2.658819 11 12 13 14 15 11 H 0.000000 12 C 2.652968 0.000000 13 C 4.016464 1.367142 0.000000 14 C 4.807640 2.404454 1.420750 0.000000 15 C 4.587810 2.801898 2.435670 1.372394 0.000000 16 H 5.563155 3.882371 3.397798 2.104472 1.081801 17 H 5.875527 3.383675 2.171428 1.086688 2.126179 18 H 4.713300 2.137563 1.086087 2.177699 3.411243 19 H 2.391402 1.087290 2.139104 3.402396 3.889009 20 C 5.399177 4.995837 5.202731 4.325525 2.953175 21 O 6.235767 6.144758 6.417006 5.540467 4.168542 22 H 5.931624 5.013643 4.923222 3.816511 2.502766 23 H 5.548109 6.350095 7.024623 6.521169 5.218699 24 H 5.879845 7.545448 8.522580 8.346497 7.178154 25 H 4.718906 7.033150 8.259425 8.504771 7.617165 26 H 2.400472 4.966332 6.295461 6.850880 6.277852 16 17 18 19 20 16 H 0.000000 17 H 2.403944 0.000000 18 H 4.276429 2.497633 0.000000 19 H 4.969650 4.296944 2.480779 0.000000 20 C 2.641999 4.952545 6.259911 5.947068 0.000000 21 O 3.763085 6.127487 7.478272 7.051956 1.223386 22 H 1.838741 4.241775 5.913925 6.051010 1.103547 23 H 5.199391 7.336912 8.108698 7.027898 2.648694 24 H 7.385216 9.288650 9.560674 7.932665 5.006985 25 H 8.148754 9.559863 9.168838 7.074406 6.300821 26 H 7.063893 7.937474 7.078343 4.790376 5.975287 21 22 23 24 25 21 O 0.000000 22 H 1.989745 0.000000 23 H 2.076988 3.732278 0.000000 24 H 4.522404 6.109640 2.449936 0.000000 25 H 6.247105 7.350975 4.303562 2.495405 0.000000 26 H 6.401311 6.829810 4.977804 4.298222 2.480238 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9708668 0.4413247 0.3034273 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1672970777 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000200 0.000872 -0.000223 Rot= 0.999998 0.000884 -0.000006 0.001684 Ang= 0.22 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) = -652.845288223 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008581 -0.000114821 0.000004326 2 6 0.000010459 -0.000006160 0.000008000 3 6 -0.000013707 -0.000047520 -0.000006083 4 6 0.000050511 0.000081797 -0.000024804 5 6 -0.000038073 0.000166701 -0.000036036 6 6 0.000081111 -0.000798363 -0.000006601 7 6 -0.000267357 0.004690733 0.000238048 8 6 0.000011942 0.000089036 -0.000048715 9 6 0.000010270 -0.000207128 -0.000015102 10 6 -0.000008261 0.000157162 0.000011760 11 1 0.000000839 -0.000019530 0.000000816 12 6 0.000005717 -0.000049149 0.000001274 13 6 0.000004230 0.000034031 0.000003163 14 6 0.000011832 0.000012057 -0.000007690 15 6 -0.000014758 -0.000147878 -0.000018507 16 1 0.000003910 -0.000051540 0.000005857 17 1 -0.000006353 0.000027960 0.000002402 18 1 -0.000003795 -0.000010279 0.000001039 19 1 -0.000001616 -0.000045338 -0.000003319 20 6 0.000084973 -0.010774833 -0.000350943 21 8 0.000007860 0.003761636 0.000262998 22 1 0.000014855 0.003394213 0.000004557 23 1 0.000044830 -0.000160673 -0.000027369 24 1 -0.000003827 0.000039069 -0.000000177 25 1 0.000003907 -0.000018461 -0.000000692 26 1 0.000001921 -0.000002722 0.000001798 ------------------------------------------------------------------- Cartesian Forces: Max 0.010774833 RMS 0.001454174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003681793 RMS 0.000568796 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00396 0.01430 0.01645 0.01682 0.01728 Eigenvalues --- 0.01758 0.01780 0.01938 0.01958 0.01966 Eigenvalues --- 0.01974 0.02008 0.02075 0.02100 0.02131 Eigenvalues --- 0.02142 0.02148 0.02194 0.02199 0.02289 Eigenvalues --- 0.02315 0.04710 0.15458 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16064 0.16706 0.21882 0.22004 0.22545 Eigenvalues --- 0.22595 0.23153 0.23565 0.24556 0.24899 Eigenvalues --- 0.25273 0.26216 0.32880 0.33629 0.34992 Eigenvalues --- 0.35121 0.35126 0.35176 0.35200 0.35229 Eigenvalues --- 0.35264 0.35685 0.35811 0.36018 0.37277 Eigenvalues --- 0.38335 0.38969 0.39825 0.40219 0.40394 Eigenvalues --- 0.41665 0.41731 0.44726 0.45323 0.45892 Eigenvalues --- 0.48637 0.48822 0.50294 0.50606 0.77273 Eigenvalues --- 0.938851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.65456864D-04 EMin= 3.95653361D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04299496 RMS(Int)= 0.00108210 Iteration 2 RMS(Cart)= 0.00116297 RMS(Int)= 0.00021745 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00021745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021745 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69989 0.00001 0.00000 0.00006 0.00005 2.69995 R2 2.72999 -0.00006 0.00000 0.00040 0.00040 2.73039 R3 2.63908 0.00004 0.00000 -0.00009 -0.00004 2.63904 R4 2.58561 0.00003 0.00000 -0.00013 -0.00011 2.58550 R5 2.05479 -0.00000 0.00000 0.00002 0.00002 2.05481 R6 2.68451 0.00004 0.00000 0.00008 0.00010 2.68461 R7 2.05304 -0.00000 0.00000 0.00003 0.00003 2.05307 R8 2.59638 -0.00003 0.00000 -0.00007 -0.00006 2.59632 R9 2.05394 -0.00000 0.00000 -0.00004 -0.00004 2.05390 R10 2.70514 -0.00004 0.00000 -0.00000 -0.00001 2.70512 R11 2.04014 0.00005 0.00000 -0.00003 -0.00003 2.04010 R12 2.70229 -0.00015 0.00000 -0.00017 -0.00021 2.70208 R13 2.70527 -0.00002 0.00000 -0.00001 -0.00007 2.70521 R14 2.79576 -0.00000 0.00000 0.00084 0.00084 2.79660 R15 2.73316 0.00001 0.00000 -0.00035 -0.00040 2.73277 R16 2.71091 0.00001 0.00000 0.00028 0.00026 2.71116 R17 2.63828 0.00008 0.00000 0.00005 0.00009 2.63837 R18 2.70133 -0.00000 0.00000 -0.00014 -0.00015 2.70118 R19 2.05688 0.00000 0.00000 0.00001 0.00001 2.05689 R20 2.58352 0.00001 0.00000 0.00002 0.00005 2.58357 R21 2.05468 0.00000 0.00000 0.00001 0.00001 2.05470 R22 2.68483 0.00001 0.00000 -0.00000 0.00003 2.68486 R23 2.05241 0.00000 0.00000 0.00006 0.00006 2.05247 R24 2.59345 -0.00001 0.00000 -0.00014 -0.00013 2.59332 R25 2.05354 -0.00000 0.00000 -0.00003 -0.00003 2.05351 R26 2.04431 -0.00000 0.00000 -0.00019 -0.00019 2.04412 R27 2.31187 -0.00005 0.00000 0.00060 0.00060 2.31246 R28 2.08540 0.00001 0.00000 0.00073 0.00073 2.08614 A1 2.09740 -0.00005 0.00000 -0.00052 -0.00053 2.09687 A2 2.09941 0.00009 0.00000 0.00019 0.00026 2.09967 A3 2.08637 -0.00004 0.00000 0.00034 0.00027 2.08664 A4 2.10912 -0.00001 0.00000 0.00008 0.00006 2.10918 A5 2.06336 0.00001 0.00000 0.00029 0.00030 2.06366 A6 2.11070 0.00000 0.00000 -0.00037 -0.00036 2.11034 A7 2.08380 0.00002 0.00000 0.00038 0.00039 2.08418 A8 2.10487 -0.00001 0.00000 -0.00021 -0.00022 2.10465 A9 2.09452 -0.00001 0.00000 -0.00016 -0.00017 2.09435 A10 2.12139 -0.00003 0.00000 -0.00028 -0.00028 2.12112 A11 2.08173 0.00001 0.00000 -0.00022 -0.00022 2.08151 A12 2.08006 0.00002 0.00000 0.00050 0.00050 2.08056 A13 2.11410 -0.00002 0.00000 -0.00007 -0.00010 2.11400 A14 2.10107 0.00002 0.00000 0.00027 0.00029 2.10135 A15 2.06802 0.00001 0.00000 -0.00021 -0.00019 2.06783 A16 2.04056 0.00009 0.00000 0.00042 0.00045 2.04101 A17 2.08102 0.00002 0.00000 -0.00066 -0.00083 2.08019 A18 2.16160 -0.00011 0.00000 0.00025 0.00037 2.16198 A19 2.09787 0.00010 0.00000 0.00072 0.00045 2.09832 A20 2.11902 -0.00030 0.00000 -0.00008 0.00006 2.11907 A21 2.06598 0.00021 0.00000 -0.00058 -0.00045 2.06553 A22 2.08073 -0.00009 0.00000 0.00015 -0.00004 2.08069 A23 2.17586 0.00006 0.00000 -0.00128 -0.00111 2.17475 A24 2.02659 0.00003 0.00000 0.00111 0.00109 2.02768 A25 2.08482 0.00000 0.00000 -0.00020 -0.00030 2.08452 A26 2.10154 -0.00002 0.00000 -0.00082 -0.00087 2.10067 A27 2.09683 0.00002 0.00000 0.00103 0.00115 2.09798 A28 2.13549 -0.00000 0.00000 0.00015 0.00006 2.13555 A29 2.07457 0.00000 0.00000 -0.00016 -0.00014 2.07444 A30 2.07311 0.00000 0.00000 0.00005 0.00007 2.07318 A31 2.11350 0.00000 0.00000 -0.00007 -0.00013 2.11337 A32 2.06046 0.00000 0.00000 0.00063 0.00065 2.06111 A33 2.10922 -0.00001 0.00000 -0.00055 -0.00053 2.10869 A34 2.08002 0.00001 0.00000 0.00085 0.00084 2.08085 A35 2.10832 -0.00001 0.00000 -0.00052 -0.00053 2.10780 A36 2.09484 -0.00000 0.00000 -0.00032 -0.00033 2.09451 A37 2.11845 -0.00001 0.00000 -0.00063 -0.00065 2.11780 A38 2.08387 -0.00000 0.00000 -0.00032 -0.00031 2.08356 A39 2.08087 0.00001 0.00000 0.00095 0.00095 2.08182 A40 2.12627 -0.00001 0.00000 -0.00040 -0.00050 2.12577 A41 2.10465 -0.00000 0.00000 -0.00175 -0.00173 2.10292 A42 2.05227 0.00001 0.00000 0.00214 0.00215 2.05442 A43 2.22397 0.00013 0.00000 0.00334 0.00188 2.22585 A44 2.00601 0.00033 0.00000 0.00349 0.00203 2.00805 A45 2.04985 0.00003 0.00000 0.00083 -0.00063 2.04922 D1 0.00078 0.00001 0.00000 -0.00278 -0.00277 -0.00199 D2 3.14144 0.00001 0.00000 -0.00024 -0.00024 3.14120 D3 -3.13896 -0.00002 0.00000 -0.00236 -0.00236 -3.14132 D4 0.00170 -0.00002 0.00000 0.00017 0.00017 0.00187 D5 -0.00120 0.00001 0.00000 0.00276 0.00276 0.00157 D6 3.13891 0.00004 0.00000 0.00766 0.00766 -3.13662 D7 3.13856 0.00004 0.00000 0.00235 0.00235 3.14091 D8 -0.00452 0.00008 0.00000 0.00725 0.00725 0.00273 D9 3.13624 0.00009 0.00000 0.01813 0.01813 -3.12882 D10 -0.00101 -0.00001 0.00000 0.00690 0.00690 0.00589 D11 -0.00351 0.00006 0.00000 0.01854 0.01854 0.01502 D12 -3.14076 -0.00005 0.00000 0.00731 0.00731 -3.13345 D13 0.00012 -0.00000 0.00000 0.00083 0.00083 0.00096 D14 3.14127 0.00000 0.00000 0.00170 0.00170 -3.14022 D15 -3.14051 -0.00001 0.00000 -0.00177 -0.00177 3.14091 D16 0.00063 -0.00000 0.00000 -0.00090 -0.00090 -0.00027 D17 -0.00059 -0.00002 0.00000 0.00107 0.00107 0.00048 D18 3.14141 0.00000 0.00000 0.00219 0.00219 -3.13959 D19 3.14145 -0.00003 0.00000 0.00021 0.00021 -3.14153 D20 0.00026 -0.00000 0.00000 0.00133 0.00133 0.00159 D21 0.00013 0.00004 0.00000 -0.00099 -0.00099 -0.00086 D22 -3.14061 0.00007 0.00000 0.00009 0.00009 -3.14052 D23 3.14132 0.00002 0.00000 -0.00211 -0.00211 3.13921 D24 0.00058 0.00005 0.00000 -0.00103 -0.00103 -0.00046 D25 0.00075 -0.00004 0.00000 -0.00093 -0.00093 -0.00018 D26 -3.13928 -0.00007 0.00000 -0.00607 -0.00607 3.13783 D27 3.14150 -0.00007 0.00000 -0.00198 -0.00198 3.13952 D28 0.00148 -0.00010 0.00000 -0.00713 -0.00713 -0.00565 D29 0.01250 -0.00016 0.00000 -0.03892 -0.03891 -0.02641 D30 3.12641 0.00029 0.00000 -0.03620 -0.03620 3.09021 D31 -3.13069 -0.00012 0.00000 -0.03365 -0.03366 3.11884 D32 -0.01678 0.00033 0.00000 -0.03094 -0.03094 -0.04772 D33 -0.01254 0.00011 0.00000 0.04515 0.04516 0.03262 D34 3.13083 0.00022 0.00000 0.05610 0.05610 -3.09626 D35 -3.12728 -0.00032 0.00000 0.04252 0.04252 -3.08476 D36 0.01609 -0.00021 0.00000 0.05346 0.05346 0.06955 D37 0.10472 -0.00368 0.00000 0.00000 0.00001 0.10472 D38 -3.12776 0.00298 0.00000 0.10363 0.10362 -3.02414 D39 -3.06407 -0.00324 0.00000 0.00268 0.00269 -3.06138 D40 -0.01336 0.00343 0.00000 0.10631 0.10630 0.09294 D41 0.00460 0.00002 0.00000 -0.01985 -0.01984 -0.01525 D42 -3.13882 0.00004 0.00000 -0.01268 -0.01268 3.13169 D43 -3.13862 -0.00008 0.00000 -0.02988 -0.02988 3.11469 D44 0.00115 -0.00006 0.00000 -0.02271 -0.02271 -0.02157 D45 3.13912 -0.00002 0.00000 0.00934 0.00934 -3.13472 D46 -0.00174 -0.00004 0.00000 0.02188 0.02188 0.02014 D47 -0.00075 0.00008 0.00000 0.01998 0.01998 0.01924 D48 3.14158 0.00007 0.00000 0.03252 0.03252 -3.10909 D49 0.00347 -0.00011 0.00000 -0.01218 -0.01217 -0.00871 D50 3.14072 -0.00000 0.00000 -0.00095 -0.00095 3.13977 D51 -3.13630 -0.00013 0.00000 -0.01933 -0.01932 3.12756 D52 0.00095 -0.00002 0.00000 -0.00810 -0.00810 -0.00716 D53 -0.00072 -0.00000 0.00000 0.01009 0.01009 0.00937 D54 -3.14145 -0.00002 0.00000 0.00436 0.00435 -3.13710 D55 3.13903 0.00002 0.00000 0.01731 0.01731 -3.12684 D56 -0.00170 0.00001 0.00000 0.01158 0.01157 0.00987 D57 -0.00017 0.00004 0.00000 0.00653 0.00653 0.00636 D58 -3.14127 0.00000 0.00000 -0.00137 -0.00137 3.14055 D59 3.14054 0.00005 0.00000 0.01243 0.01242 -3.13022 D60 -0.00056 0.00002 0.00000 0.00453 0.00453 0.00396 D61 0.00059 -0.00001 0.00000 -0.00966 -0.00966 -0.00907 D62 -3.14139 -0.00002 0.00000 -0.01505 -0.01505 3.12675 D63 -3.14149 0.00002 0.00000 -0.00182 -0.00183 3.13987 D64 -0.00028 0.00001 0.00000 -0.00722 -0.00722 -0.00749 D65 -0.00011 -0.00005 0.00000 -0.00426 -0.00425 -0.00436 D66 3.14078 -0.00004 0.00000 -0.01645 -0.01646 3.12432 D67 -3.14132 -0.00004 0.00000 0.00112 0.00113 -3.14019 D68 -0.00044 -0.00002 0.00000 -0.01106 -0.01107 -0.01151 Item Value Threshold Converged? Maximum Force 0.003466 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.314029 0.001800 NO RMS Displacement 0.043054 0.001200 NO Predicted change in Energy=-3.487900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001131 0.000783 -0.000092 2 6 0 -0.002032 -0.007533 1.428630 3 6 0 1.170955 0.003335 2.132843 4 6 0 2.405939 0.024321 1.431005 5 6 0 2.451944 0.034566 0.057901 6 6 0 1.252089 0.023401 -0.722731 7 6 0 1.231319 0.037580 -2.152390 8 6 0 -0.015021 -0.003260 -2.855426 9 6 0 -1.249784 -0.017704 -2.102826 10 6 0 -1.202935 -0.010137 -0.707467 11 1 0 -2.138699 -0.019414 -0.151585 12 6 0 -2.508298 -0.046132 -2.779969 13 6 0 -2.574911 -0.071225 -4.145282 14 6 0 -1.370280 -0.076771 -4.898552 15 6 0 -0.143784 -0.046835 -4.283659 16 1 0 0.735330 -0.069493 -4.913516 17 1 0 -1.420142 -0.110750 -5.983547 18 1 0 -3.534027 -0.093744 -4.654446 19 1 0 -3.413658 -0.051936 -2.177884 20 6 0 2.480406 0.125717 -2.941125 21 8 0 3.629988 0.092777 -2.523004 22 1 0 2.338639 0.245919 -4.029302 23 1 0 3.400809 0.049520 -0.456799 24 1 0 3.336279 0.031019 1.992903 25 1 0 1.163643 -0.004335 3.219230 26 1 0 -0.961013 -0.024253 1.940904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428749 0.000000 3 C 2.432675 1.368186 0.000000 4 C 2.798517 2.408183 1.420635 0.000000 5 C 2.451732 2.811168 2.438706 1.373912 0.000000 6 C 1.444858 2.490407 2.856796 2.443348 1.431490 7 C 2.479336 3.787729 4.285795 3.771024 2.524940 8 C 2.855383 4.284078 5.127320 4.922936 3.817699 9 C 2.446758 3.745420 4.878659 5.084687 4.286521 10 C 1.396522 2.450528 3.701742 4.195023 3.734424 11 H 2.145281 2.657549 4.021559 4.812509 4.595737 12 C 3.745284 4.898487 6.138003 6.472016 5.715245 13 C 4.880961 6.139403 7.311083 7.477498 6.553413 14 C 5.087405 6.473803 7.476951 7.371115 6.260049 15 C 4.286282 5.714182 6.550004 6.258077 5.059009 16 H 4.968473 6.385167 7.060187 6.561454 5.260474 17 H 6.150951 7.547321 8.520715 8.344622 7.177274 18 H 5.845450 7.034645 8.259150 8.504695 7.619352 19 H 4.050475 4.964687 6.293179 6.848183 6.277859 20 C 3.848648 5.027426 5.241640 4.373939 3.000546 21 O 4.420651 5.368151 5.266094 4.139705 2.837648 22 H 4.664608 5.944073 6.276492 5.465215 4.094232 23 H 3.430564 3.890685 3.417693 2.134058 1.079577 24 H 3.885377 3.385884 2.170017 1.086879 2.127509 25 H 3.422790 2.136599 1.086438 2.177584 3.413975 26 H 2.166520 1.087359 2.140769 3.405690 3.898389 6 7 8 9 10 6 C 0.000000 7 C 1.429880 0.000000 8 C 2.480861 1.431535 0.000000 9 C 2.857572 2.482214 1.446117 0.000000 10 C 2.455300 2.831196 2.454570 1.396166 0.000000 11 H 3.438820 3.919629 3.438172 2.144182 1.088461 12 C 4.286907 3.792836 2.494787 1.429402 2.449599 13 C 5.135050 4.297773 2.867296 2.435252 3.701976 14 C 4.931970 3.784548 2.452854 2.798944 4.194953 15 C 3.825389 2.537783 1.434687 2.445427 3.729919 16 H 4.223547 2.807363 2.191608 3.441414 4.631548 17 H 5.902118 4.661546 3.430897 3.885572 5.281507 18 H 6.195079 5.383870 3.953234 3.425537 4.584716 19 H 4.887979 4.645910 3.465857 2.165446 2.655405 20 C 2.537815 1.479895 2.500228 3.825916 4.309836 21 O 2.983321 2.427759 3.661396 4.899074 5.163711 22 H 3.487624 2.189146 2.641929 4.081370 4.862396 23 H 2.165272 2.753517 4.174218 4.933756 4.610949 24 H 3.423240 4.649124 5.893953 6.148931 5.281870 25 H 3.943050 5.372209 6.187948 5.843722 4.584721 26 H 3.463386 4.643834 4.888775 4.054033 2.659435 11 12 13 14 15 11 H 0.000000 12 C 2.654378 0.000000 13 C 4.017784 1.367167 0.000000 14 C 4.809101 2.405081 1.420768 0.000000 15 C 4.588516 2.802144 2.435184 1.372327 0.000000 16 H 5.562242 3.882485 3.398217 2.105675 1.081700 17 H 5.876772 3.383957 2.171237 1.086672 2.126687 18 H 4.714681 2.137299 1.086120 2.177539 3.410781 19 H 2.394258 1.087298 2.138814 3.402652 3.889266 20 C 5.398031 4.994265 5.200482 4.324385 2.952718 21 O 6.238106 6.145233 6.415564 5.538470 4.166624 22 H 5.929051 5.013873 4.925140 3.823062 2.512534 23 H 5.548339 6.350104 7.023441 6.519847 5.217114 24 H 5.880200 7.546214 8.522320 8.345985 7.177195 25 H 4.718907 7.033867 8.259376 8.504374 7.616069 26 H 2.401140 4.968019 6.296708 6.851891 6.278021 16 17 18 19 20 16 H 0.000000 17 H 2.406809 0.000000 18 H 4.277278 2.497060 0.000000 19 H 4.969717 4.296584 2.479837 0.000000 20 C 2.640781 4.952426 6.257558 5.945931 0.000000 21 O 3.757649 6.125406 7.476693 7.053581 1.223703 22 H 1.857934 4.251438 5.915604 6.050239 1.103936 23 H 5.194350 7.335680 8.107571 7.029182 2.650438 24 H 7.380627 9.288024 9.560539 7.934986 5.008604 25 H 8.144277 9.559203 9.169016 7.076920 6.300853 26 H 7.061352 7.938211 7.079821 4.793814 5.974953 21 22 23 24 25 21 O 0.000000 22 H 1.989967 0.000000 23 H 2.079326 3.732232 0.000000 24 H 4.525869 6.108062 2.450622 0.000000 25 H 6.250242 7.347411 4.303603 2.495090 0.000000 26 H 6.404487 6.826716 4.977943 4.297962 2.479653 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704008 0.4413484 0.3034400 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1113885564 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000211 -0.001743 -0.000606 Rot= 0.999998 -0.000883 -0.000080 -0.001860 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845647438 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129268 0.000063463 0.000025049 2 6 -0.000032973 -0.000003185 0.000006814 3 6 0.000025503 -0.000031614 0.000064940 4 6 -0.000014692 -0.000014843 -0.000039806 5 6 -0.000057474 0.000364105 -0.000072428 6 6 -0.000091712 -0.000152310 -0.000083985 7 6 0.000041194 -0.000069007 -0.000167425 8 6 0.000154663 0.000112333 0.000036091 9 6 0.000064994 -0.000031554 -0.000103382 10 6 -0.000097195 -0.000062239 0.000047110 11 1 -0.000003331 -0.000010931 -0.000005821 12 6 -0.000042932 0.000010976 0.000030735 13 6 -0.000102567 -0.000010370 -0.000078652 14 6 -0.000043029 -0.000006318 0.000014381 15 6 0.000169460 0.000148390 0.000348487 16 1 0.000188989 -0.000050250 -0.000101000 17 1 0.000054542 0.000004403 -0.000003633 18 1 0.000011828 -0.000021019 -0.000000489 19 1 0.000026631 0.000006754 0.000035948 20 6 0.000899969 -0.000522367 -0.000042762 21 8 -0.000880695 0.000060395 0.000169760 22 1 -0.000526611 0.000300293 0.000069383 23 1 0.000102588 -0.000133493 -0.000078103 24 1 0.000024310 0.000027822 -0.000029992 25 1 0.000007317 -0.000011847 -0.000009361 26 1 -0.000008046 0.000032413 -0.000031859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899969 RMS 0.000191698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770575 RMS 0.000149736 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-04 DEPred=-3.49D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.2426D-01 6.2930D-01 Trust test= 1.03D+00 RLast= 2.10D-01 DXMaxT set to 4.24D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.01432 0.01647 0.01667 0.01727 Eigenvalues --- 0.01755 0.01780 0.01937 0.01962 0.01966 Eigenvalues --- 0.01977 0.02011 0.02076 0.02101 0.02131 Eigenvalues --- 0.02143 0.02151 0.02190 0.02195 0.02290 Eigenvalues --- 0.02318 0.04262 0.15502 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16063 0.16769 0.21884 0.22004 0.22545 Eigenvalues --- 0.22594 0.23170 0.23565 0.24554 0.24896 Eigenvalues --- 0.25266 0.26245 0.32884 0.33628 0.34992 Eigenvalues --- 0.35121 0.35126 0.35176 0.35200 0.35229 Eigenvalues --- 0.35264 0.35688 0.35843 0.36022 0.37277 Eigenvalues --- 0.38336 0.38970 0.39824 0.40217 0.40394 Eigenvalues --- 0.41665 0.41731 0.44744 0.45453 0.45920 Eigenvalues --- 0.48641 0.48822 0.50294 0.50616 0.77284 Eigenvalues --- 0.939551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.54105119D-05 EMin= 4.26133769D-03 Quartic linear search produced a step of 0.05924. Iteration 1 RMS(Cart)= 0.00347522 RMS(Int)= 0.00001613 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00001423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001423 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69995 0.00000 0.00000 0.00001 0.00001 2.69995 R2 2.73039 -0.00008 0.00002 -0.00017 -0.00014 2.73024 R3 2.63904 0.00017 -0.00000 0.00035 0.00035 2.63940 R4 2.58550 0.00010 -0.00001 0.00017 0.00017 2.58566 R5 2.05481 -0.00001 0.00000 -0.00002 -0.00002 2.05479 R6 2.68461 0.00008 0.00001 0.00014 0.00015 2.68476 R7 2.05307 -0.00001 0.00000 -0.00002 -0.00002 2.05305 R8 2.59632 -0.00004 -0.00000 -0.00007 -0.00007 2.59625 R9 2.05390 0.00001 -0.00000 0.00002 0.00001 2.05392 R10 2.70512 -0.00012 -0.00000 -0.00023 -0.00023 2.70490 R11 2.04010 0.00013 -0.00000 0.00027 0.00027 2.04038 R12 2.70208 -0.00035 -0.00001 -0.00069 -0.00071 2.70138 R13 2.70521 -0.00061 -0.00000 -0.00121 -0.00122 2.70399 R14 2.79660 -0.00054 0.00005 -0.00129 -0.00124 2.79536 R15 2.73277 -0.00010 -0.00002 -0.00021 -0.00024 2.73253 R16 2.71116 -0.00033 0.00002 -0.00069 -0.00068 2.71048 R17 2.63837 0.00014 0.00001 0.00025 0.00025 2.63863 R18 2.70118 0.00003 -0.00001 0.00008 0.00007 2.70125 R19 2.05689 -0.00000 0.00000 0.00000 0.00000 2.05689 R20 2.58357 0.00013 0.00000 0.00022 0.00023 2.58380 R21 2.05470 -0.00000 0.00000 -0.00000 -0.00000 2.05469 R22 2.68486 0.00012 0.00000 0.00023 0.00024 2.68510 R23 2.05247 -0.00001 0.00000 -0.00003 -0.00003 2.05244 R24 2.59332 0.00006 -0.00001 0.00010 0.00010 2.59342 R25 2.05351 0.00000 -0.00000 0.00001 0.00000 2.05352 R26 2.04412 0.00021 -0.00001 0.00050 0.00049 2.04460 R27 2.31246 -0.00077 0.00004 -0.00085 -0.00081 2.31165 R28 2.08614 0.00003 0.00004 -0.00006 -0.00002 2.08612 A1 2.09687 -0.00005 -0.00003 -0.00017 -0.00020 2.09668 A2 2.09967 0.00013 0.00002 0.00027 0.00029 2.09996 A3 2.08664 -0.00008 0.00002 -0.00011 -0.00010 2.08654 A4 2.10918 -0.00004 0.00000 -0.00007 -0.00006 2.10912 A5 2.06366 -0.00001 0.00002 -0.00017 -0.00015 2.06351 A6 2.11034 0.00005 -0.00002 0.00024 0.00022 2.11056 A7 2.08418 -0.00001 0.00002 -0.00000 0.00002 2.08420 A8 2.10465 0.00001 -0.00001 0.00004 0.00002 2.10467 A9 2.09435 -0.00000 -0.00001 -0.00003 -0.00004 2.09431 A10 2.12112 0.00001 -0.00002 0.00007 0.00006 2.12117 A11 2.08151 0.00004 -0.00001 0.00019 0.00018 2.08169 A12 2.08056 -0.00004 0.00003 -0.00027 -0.00024 2.08032 A13 2.11400 -0.00007 -0.00001 -0.00026 -0.00026 2.11374 A14 2.10135 0.00005 0.00002 0.00022 0.00023 2.10159 A15 2.06783 0.00001 -0.00001 0.00003 0.00002 2.06784 A16 2.04101 0.00015 0.00003 0.00042 0.00045 2.04146 A17 2.08019 0.00002 -0.00005 0.00006 -0.00000 2.08019 A18 2.16198 -0.00018 0.00002 -0.00050 -0.00047 2.16150 A19 2.09832 0.00015 0.00003 0.00028 0.00030 2.09861 A20 2.11907 0.00007 0.00000 0.00035 0.00036 2.11943 A21 2.06553 -0.00022 -0.00003 -0.00064 -0.00066 2.06488 A22 2.08069 0.00011 -0.00000 0.00035 0.00034 2.08103 A23 2.17475 -0.00032 -0.00007 -0.00090 -0.00096 2.17380 A24 2.02768 0.00022 0.00006 0.00056 0.00062 2.02830 A25 2.08452 -0.00009 -0.00002 -0.00022 -0.00025 2.08427 A26 2.10067 -0.00005 -0.00005 -0.00011 -0.00017 2.10051 A27 2.09798 0.00015 0.00007 0.00034 0.00042 2.09840 A28 2.13555 -0.00011 0.00000 -0.00019 -0.00019 2.13536 A29 2.07444 0.00006 -0.00001 0.00016 0.00015 2.07459 A30 2.07318 0.00005 0.00000 0.00004 0.00005 2.07323 A31 2.11337 -0.00006 -0.00001 -0.00012 -0.00013 2.11324 A32 2.06111 -0.00002 0.00004 -0.00021 -0.00017 2.06094 A33 2.10869 0.00007 -0.00003 0.00033 0.00030 2.10899 A34 2.08085 -0.00004 0.00005 -0.00012 -0.00007 2.08078 A35 2.10780 0.00003 -0.00003 0.00011 0.00008 2.10788 A36 2.09451 0.00001 -0.00002 0.00001 -0.00001 2.09450 A37 2.11780 0.00002 -0.00004 0.00018 0.00014 2.11794 A38 2.08356 0.00005 -0.00002 0.00025 0.00023 2.08379 A39 2.08182 -0.00007 0.00006 -0.00043 -0.00038 2.08144 A40 2.12577 -0.00009 -0.00003 -0.00032 -0.00035 2.12542 A41 2.10292 0.00002 -0.00010 0.00022 0.00011 2.10303 A42 2.05442 0.00007 0.00013 0.00009 0.00022 2.05464 A43 2.22585 -0.00034 0.00011 -0.00117 -0.00116 2.22470 A44 2.00805 -0.00038 0.00012 -0.00263 -0.00260 2.00545 A45 2.04922 0.00072 -0.00004 0.00378 0.00364 2.05286 D1 -0.00199 0.00001 -0.00016 0.00104 0.00088 -0.00112 D2 3.14120 -0.00000 -0.00001 0.00005 0.00003 3.14123 D3 -3.14132 0.00002 -0.00014 0.00105 0.00091 -3.14041 D4 0.00187 -0.00000 0.00001 0.00006 0.00007 0.00194 D5 0.00157 -0.00004 0.00016 -0.00272 -0.00256 -0.00100 D6 -3.13662 0.00002 0.00045 0.00209 0.00255 -3.13407 D7 3.14091 -0.00005 0.00014 -0.00274 -0.00260 3.13831 D8 0.00273 0.00002 0.00043 0.00208 0.00251 0.00524 D9 -3.12882 -0.00007 0.00107 -0.00479 -0.00372 -3.13254 D10 0.00589 -0.00002 0.00041 -0.00224 -0.00184 0.00405 D11 0.01502 -0.00007 0.00110 -0.00478 -0.00369 0.01134 D12 -3.13345 -0.00002 0.00043 -0.00223 -0.00180 -3.13525 D13 0.00096 0.00002 0.00005 0.00083 0.00088 0.00184 D14 -3.14022 0.00000 0.00010 -0.00010 0.00000 -3.14022 D15 3.14091 0.00003 -0.00010 0.00185 0.00174 -3.14053 D16 -0.00027 0.00002 -0.00005 0.00092 0.00087 0.00060 D17 0.00048 -0.00002 0.00006 -0.00094 -0.00088 -0.00040 D18 -3.13959 -0.00001 0.00013 -0.00104 -0.00091 -3.14050 D19 -3.14153 -0.00000 0.00001 -0.00001 -0.00000 -3.14153 D20 0.00159 0.00000 0.00008 -0.00011 -0.00003 0.00155 D21 -0.00086 -0.00002 -0.00006 -0.00088 -0.00094 -0.00179 D22 -3.14052 0.00006 0.00001 0.00308 0.00308 -3.13744 D23 3.13921 -0.00002 -0.00012 -0.00078 -0.00090 3.13830 D24 -0.00046 0.00006 -0.00006 0.00317 0.00311 0.00266 D25 -0.00018 0.00005 -0.00005 0.00265 0.00260 0.00242 D26 3.13783 -0.00003 -0.00036 -0.00241 -0.00277 3.13506 D27 3.13952 -0.00003 -0.00012 -0.00123 -0.00134 3.13818 D28 -0.00565 -0.00010 -0.00042 -0.00629 -0.00671 -0.01236 D29 -0.02641 0.00005 -0.00231 0.00322 0.00092 -0.02550 D30 3.09021 -0.00002 -0.00214 0.00301 0.00087 3.09108 D31 3.11884 0.00012 -0.00199 0.00840 0.00640 3.12524 D32 -0.04772 0.00005 -0.00183 0.00818 0.00635 -0.04137 D33 0.03262 -0.00008 0.00268 -0.00591 -0.00324 0.02939 D34 -3.09626 -0.00006 0.00332 -0.00665 -0.00332 -3.09958 D35 -3.08476 -0.00002 0.00252 -0.00572 -0.00320 -3.08796 D36 0.06955 0.00001 0.00317 -0.00645 -0.00329 0.06626 D37 0.10472 -0.00005 0.00000 0.00000 -0.00000 0.10472 D38 -3.02414 0.00033 0.00614 0.00218 0.00832 -3.01582 D39 -3.06138 -0.00011 0.00016 -0.00020 -0.00004 -3.06142 D40 0.09294 0.00026 0.00630 0.00199 0.00828 0.10122 D41 -0.01525 0.00005 -0.00118 0.00335 0.00218 -0.01307 D42 3.13169 0.00004 -0.00075 0.00239 0.00163 3.13332 D43 3.11469 0.00002 -0.00177 0.00402 0.00225 3.11693 D44 -0.02157 0.00001 -0.00135 0.00305 0.00170 -0.01986 D45 -3.13472 -0.00004 0.00055 -0.00231 -0.00176 -3.13648 D46 0.02014 0.00000 0.00130 -0.00126 0.00004 0.02018 D47 0.01924 -0.00002 0.00118 -0.00302 -0.00184 0.01740 D48 -3.10909 0.00003 0.00193 -0.00197 -0.00005 -3.10913 D49 -0.00871 0.00003 -0.00072 0.00204 0.00132 -0.00739 D50 3.13977 -0.00002 -0.00006 -0.00051 -0.00057 3.13920 D51 3.12756 0.00004 -0.00114 0.00300 0.00186 3.12942 D52 -0.00716 -0.00001 -0.00048 0.00045 -0.00003 -0.00718 D53 0.00937 0.00000 0.00060 -0.00089 -0.00030 0.00907 D54 -3.13710 -0.00000 0.00026 -0.00069 -0.00043 -3.13753 D55 -3.12684 -0.00001 0.00103 -0.00187 -0.00084 -3.12769 D56 0.00987 -0.00001 0.00069 -0.00166 -0.00098 0.00889 D57 0.00636 -0.00002 0.00039 -0.00146 -0.00108 0.00529 D58 3.14055 -0.00002 -0.00008 -0.00064 -0.00073 3.13982 D59 -3.13022 -0.00001 0.00074 -0.00167 -0.00093 -3.13115 D60 0.00396 -0.00001 0.00027 -0.00085 -0.00058 0.00338 D61 -0.00907 0.00001 -0.00057 0.00154 0.00097 -0.00811 D62 3.12675 0.00000 -0.00089 0.00157 0.00068 3.12742 D63 3.13987 0.00001 -0.00011 0.00073 0.00062 3.14049 D64 -0.00749 0.00000 -0.00043 0.00076 0.00033 -0.00717 D65 -0.00436 0.00001 -0.00025 0.00081 0.00056 -0.00380 D66 3.12432 -0.00003 -0.00097 -0.00022 -0.00119 3.12313 D67 -3.14019 0.00002 0.00007 0.00078 0.00084 -3.13934 D68 -0.01151 -0.00002 -0.00066 -0.00025 -0.00090 -0.01241 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.016963 0.001800 NO RMS Displacement 0.003475 0.001200 NO Predicted change in Energy=-8.809843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000897 -0.001791 0.000238 2 6 0 -0.001704 -0.007209 1.428980 3 6 0 1.171668 0.006122 2.132682 4 6 0 2.406379 0.027860 1.430231 5 6 0 2.451857 0.035390 0.057131 6 6 0 1.251648 0.019366 -0.722653 7 6 0 1.230562 0.033827 -2.151930 8 6 0 -0.015270 -0.004138 -2.854716 9 6 0 -1.250155 -0.020105 -2.102592 10 6 0 -1.203400 -0.014104 -0.707087 11 1 0 -2.139177 -0.023975 -0.151235 12 6 0 -2.508373 -0.047762 -2.780399 13 6 0 -2.574154 -0.070323 -4.145918 14 6 0 -1.368915 -0.072644 -4.898467 15 6 0 -0.142720 -0.043223 -4.282834 16 1 0 0.737093 -0.064448 -4.912207 17 1 0 -1.417774 -0.103962 -5.983591 18 1 0 -3.532888 -0.092945 -4.655765 19 1 0 -3.413908 -0.055178 -2.178600 20 6 0 2.478803 0.119376 -2.941060 21 8 0 3.627678 0.083800 -2.522465 22 1 0 2.333816 0.248278 -4.027807 23 1 0 3.400545 0.048104 -0.458258 24 1 0 3.337052 0.037379 1.991552 25 1 0 1.164878 0.000651 3.219074 26 1 0 -0.960552 -0.022927 1.941512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428754 0.000000 3 C 2.432710 1.368274 0.000000 4 C 2.798590 2.408339 1.420712 0.000000 5 C 2.451901 2.811360 2.438781 1.373874 0.000000 6 C 1.444782 2.490205 2.856485 2.443028 1.431370 7 C 2.478946 3.787226 4.285106 3.770208 2.524186 8 C 2.855002 4.283719 5.126701 4.922010 3.816691 9 C 2.446908 3.745770 4.878878 5.084622 4.286300 10 C 1.396708 2.450898 3.702113 4.195283 3.734619 11 H 2.145543 2.658224 4.022297 4.813087 4.596143 12 C 3.745731 4.899378 6.138727 6.472242 5.715100 13 C 4.881209 6.140112 7.311487 7.477219 6.552678 14 C 5.087114 6.473804 7.476484 7.369897 6.258428 15 C 4.285680 5.713668 6.548961 6.256364 5.057006 16 H 4.967698 6.384336 7.058632 6.559082 5.257823 17 H 6.150551 7.547239 8.520047 8.343038 7.175220 18 H 5.845880 7.035676 8.259883 8.504637 7.618729 19 H 4.051060 4.965891 6.294316 6.848818 6.278048 20 C 3.847848 5.026548 5.240637 4.372849 2.999488 21 O 4.418698 5.366061 5.263878 4.137452 2.835351 22 H 4.661566 5.941082 6.273823 5.462970 4.092184 23 H 3.430789 3.891019 3.417986 2.134284 1.079721 24 H 3.885459 3.386114 2.170204 1.086887 2.127336 25 H 3.422829 2.136682 1.086427 2.177619 3.414001 26 H 2.166420 1.087348 2.140969 3.405908 3.898567 6 7 8 9 10 6 C 0.000000 7 C 1.429507 0.000000 8 C 2.480187 1.430890 0.000000 9 C 2.857412 2.481793 1.445990 0.000000 10 C 2.455325 2.830908 2.454397 1.396300 0.000000 11 H 3.438909 3.919345 3.438050 2.144334 1.088462 12 C 4.286792 3.792264 2.494592 1.429441 2.450043 13 C 5.134545 4.296824 2.866962 2.435299 3.702389 14 C 4.930846 3.783131 2.452339 2.798890 4.195056 15 C 3.824013 2.536256 1.434326 2.445487 3.729860 16 H 4.221866 2.805761 2.191564 3.441665 4.631531 17 H 5.900720 4.659859 3.430282 3.885522 5.281621 18 H 6.194657 5.382910 3.952886 3.425620 4.585279 19 H 4.888021 4.645399 3.465615 2.165372 2.655821 20 C 2.537172 1.479239 2.498621 3.824606 4.308952 21 O 2.981442 2.426099 3.659124 4.896972 5.161830 22 H 3.485332 2.186795 2.637814 4.077172 4.858799 23 H 2.165292 2.752736 4.172952 4.933305 4.611084 24 H 3.422885 4.648200 5.892886 6.148803 5.282140 25 H 3.942726 5.371508 6.187382 5.844051 4.585161 26 H 3.463147 4.643326 4.888530 4.054461 2.659724 11 12 13 14 15 11 H 0.000000 12 C 2.655066 0.000000 13 C 4.018563 1.367288 0.000000 14 C 4.809562 2.405243 1.420893 0.000000 15 C 4.588717 2.802435 2.435437 1.372379 0.000000 16 H 5.562501 3.883031 3.398763 2.106069 1.081957 17 H 5.877346 3.384228 2.171495 1.086674 2.126505 18 H 4.715716 2.137444 1.086106 2.177636 3.410981 19 H 2.395020 1.087296 2.139102 3.402938 3.889552 20 C 5.397167 4.992561 5.198081 4.321255 2.949437 21 O 6.236262 6.142878 6.412649 5.534961 4.163044 22 H 5.925336 5.009038 4.919719 3.817232 2.506640 23 H 5.548692 6.349555 7.022101 6.517499 5.214447 24 H 5.880849 7.546374 8.521884 8.344495 7.175182 25 H 4.719785 7.034827 8.260055 8.504114 7.615140 26 H 2.401822 4.969187 6.297838 6.852339 6.277878 16 17 18 19 20 16 H 0.000000 17 H 2.406839 0.000000 18 H 4.277770 2.497390 0.000000 19 H 4.970262 4.297080 2.480308 0.000000 20 C 2.636810 4.948756 6.255056 5.944397 0.000000 21 O 3.753441 6.121374 7.473681 7.051347 1.223274 22 H 1.851887 4.245420 5.910075 6.045494 1.103928 23 H 5.190790 7.332709 8.106260 7.029013 2.649338 24 H 7.377807 9.286078 9.560329 7.935628 5.007392 25 H 8.142786 9.558769 9.170106 7.078367 6.299821 26 H 7.060962 7.938695 7.081376 4.795344 5.974020 21 22 23 24 25 21 O 0.000000 22 H 1.991779 0.000000 23 H 2.076973 3.730906 0.000000 24 H 4.523602 6.106034 2.450656 0.000000 25 H 6.248005 7.344727 4.303862 2.495295 0.000000 26 H 6.402369 6.823429 4.978264 4.298318 2.479954 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9711320 0.4414418 0.3035456 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2554613555 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000277 -0.000390 0.000129 Rot= 1.000000 0.000174 0.000004 0.000356 Ang= 0.05 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) = -652.845655203 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028086 -0.000036422 0.000009049 2 6 0.000001445 -0.000030921 0.000000314 3 6 0.000007881 0.000039437 -0.000001129 4 6 -0.000009234 -0.000029227 0.000011007 5 6 0.000011797 -0.000097241 0.000010794 6 6 -0.000072539 0.000321050 0.000011894 7 6 -0.000029156 -0.000374261 -0.000008820 8 6 -0.000002428 0.000068568 0.000017076 9 6 -0.000016830 -0.000012127 -0.000009059 10 6 -0.000007014 0.000014873 -0.000004267 11 1 0.000004284 -0.000013180 0.000000551 12 6 -0.000001698 -0.000026326 -0.000009204 13 6 -0.000001014 0.000025472 -0.000006571 14 6 -0.000023809 -0.000016878 -0.000005020 15 6 -0.000013342 -0.000056542 0.000014684 16 1 -0.000067160 -0.000024236 -0.000039488 17 1 0.000004570 0.000015173 -0.000003552 18 1 0.000005391 0.000000829 -0.000001171 19 1 0.000006473 -0.000002240 0.000007480 20 6 0.000340743 0.000468118 0.000134383 21 8 -0.000199620 -0.000259213 -0.000165140 22 1 0.000038433 0.000002079 0.000015370 23 1 -0.000011043 0.000004644 0.000025366 24 1 0.000003473 0.000029420 0.000000741 25 1 0.000002854 -0.000002640 -0.000002684 26 1 -0.000000543 -0.000008208 -0.000002604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468118 RMS 0.000099685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271418 RMS 0.000049447 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 2 out of 61 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= -7.76D-06 DEPred=-8.81D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 7.1352D-01 6.5815D-02 Trust test= 8.81D-01 RLast= 2.19D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 Eigenvalues --- 0.00426 0.01371 0.01645 0.01688 0.01738 Eigenvalues --- 0.01750 0.01785 0.01929 0.01955 0.01966 Eigenvalues --- 0.01979 0.02018 0.02077 0.02115 0.02131 Eigenvalues --- 0.02145 0.02160 0.02193 0.02207 0.02295 Eigenvalues --- 0.02338 0.04400 0.15140 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16027 Eigenvalues --- 0.16065 0.16863 0.21869 0.22004 0.22549 Eigenvalues --- 0.22596 0.23193 0.23569 0.24554 0.24908 Eigenvalues --- 0.25262 0.26646 0.32924 0.33625 0.34993 Eigenvalues --- 0.35121 0.35126 0.35176 0.35200 0.35229 Eigenvalues --- 0.35264 0.35685 0.35995 0.36394 0.37288 Eigenvalues --- 0.38339 0.38984 0.39822 0.40218 0.40389 Eigenvalues --- 0.41665 0.41731 0.44789 0.45793 0.48084 Eigenvalues --- 0.48786 0.48937 0.50303 0.50843 0.77334 Eigenvalues --- 0.923711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.20395609D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92649 0.07351 Iteration 1 RMS(Cart)= 0.00090065 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69995 0.00000 -0.00000 0.00000 0.00000 2.69995 R2 2.73024 -0.00001 0.00001 -0.00005 -0.00004 2.73020 R3 2.63940 -0.00002 -0.00003 0.00001 -0.00002 2.63938 R4 2.58566 -0.00001 -0.00001 0.00001 -0.00000 2.58566 R5 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R6 2.68476 -0.00002 -0.00001 -0.00003 -0.00004 2.68471 R7 2.05305 -0.00000 0.00000 -0.00001 -0.00001 2.05304 R8 2.59625 0.00001 0.00001 0.00000 0.00001 2.59625 R9 2.05392 0.00000 -0.00000 0.00001 0.00001 2.05393 R10 2.70490 0.00004 0.00002 0.00005 0.00007 2.70496 R11 2.04038 -0.00002 -0.00002 -0.00002 -0.00004 2.04034 R12 2.70138 0.00008 0.00005 0.00007 0.00012 2.70150 R13 2.70399 0.00014 0.00009 0.00009 0.00018 2.70417 R14 2.79536 0.00017 0.00009 0.00028 0.00037 2.79572 R15 2.73253 0.00004 0.00002 0.00005 0.00007 2.73260 R16 2.71048 0.00007 0.00005 0.00004 0.00009 2.71058 R17 2.63863 -0.00002 -0.00002 -0.00000 -0.00002 2.63860 R18 2.70125 0.00000 -0.00001 0.00002 0.00001 2.70127 R19 2.05689 -0.00000 -0.00000 -0.00001 -0.00001 2.05689 R20 2.58380 -0.00002 -0.00002 0.00000 -0.00002 2.58378 R21 2.05469 -0.00000 0.00000 -0.00001 -0.00000 2.05469 R22 2.68510 -0.00004 -0.00002 -0.00004 -0.00006 2.68504 R23 2.05244 -0.00000 0.00000 -0.00002 -0.00001 2.05243 R24 2.59342 0.00001 -0.00001 0.00004 0.00003 2.59345 R25 2.05352 0.00000 -0.00000 0.00001 0.00001 2.05353 R26 2.04460 -0.00003 -0.00004 0.00002 -0.00002 2.04458 R27 2.31165 -0.00024 0.00006 -0.00033 -0.00027 2.31138 R28 2.08612 -0.00002 0.00000 -0.00002 -0.00002 2.08610 A1 2.09668 0.00003 0.00001 0.00007 0.00009 2.09676 A2 2.09996 -0.00003 -0.00002 -0.00005 -0.00008 2.09989 A3 2.08654 0.00001 0.00001 -0.00002 -0.00001 2.08653 A4 2.10912 0.00001 0.00000 0.00001 0.00002 2.10913 A5 2.06351 -0.00001 0.00001 -0.00006 -0.00005 2.06346 A6 2.11056 -0.00000 -0.00002 0.00004 0.00003 2.11059 A7 2.08420 -0.00001 -0.00000 -0.00005 -0.00005 2.08415 A8 2.10467 0.00001 -0.00000 0.00004 0.00004 2.10471 A9 2.09431 0.00000 0.00000 0.00001 0.00001 2.09432 A10 2.12117 0.00000 -0.00000 0.00002 0.00002 2.12119 A11 2.08169 -0.00000 -0.00001 0.00003 0.00002 2.08170 A12 2.08032 -0.00000 0.00002 -0.00005 -0.00003 2.08029 A13 2.11374 0.00002 0.00002 0.00005 0.00007 2.11381 A14 2.10159 -0.00003 -0.00002 -0.00012 -0.00014 2.10145 A15 2.06784 0.00001 -0.00000 0.00007 0.00007 2.06791 A16 2.04146 -0.00005 -0.00003 -0.00010 -0.00013 2.04133 A17 2.08019 0.00003 0.00000 0.00011 0.00011 2.08030 A18 2.16150 0.00001 0.00003 -0.00000 0.00003 2.16154 A19 2.09861 -0.00006 -0.00002 -0.00014 -0.00016 2.09846 A20 2.11943 -0.00004 -0.00003 -0.00000 -0.00003 2.11940 A21 2.06488 0.00010 0.00005 0.00017 0.00021 2.06509 A22 2.08103 -0.00002 -0.00002 0.00004 0.00001 2.08104 A23 2.17380 0.00011 0.00007 0.00016 0.00023 2.17403 A24 2.02830 -0.00009 -0.00005 -0.00022 -0.00026 2.02804 A25 2.08427 0.00002 0.00002 0.00001 0.00003 2.08430 A26 2.10051 0.00004 0.00001 0.00012 0.00013 2.10064 A27 2.09840 -0.00006 -0.00003 -0.00013 -0.00016 2.09824 A28 2.13536 0.00002 0.00001 -0.00001 0.00001 2.13536 A29 2.07459 -0.00001 -0.00001 0.00000 -0.00001 2.07458 A30 2.07323 -0.00001 -0.00000 0.00000 0.00000 2.07323 A31 2.11324 0.00002 0.00001 0.00003 0.00004 2.11328 A32 2.06094 -0.00002 0.00001 -0.00011 -0.00010 2.06085 A33 2.10899 0.00000 -0.00002 0.00008 0.00006 2.10905 A34 2.08078 -0.00002 0.00001 -0.00012 -0.00011 2.08067 A35 2.10788 0.00001 -0.00001 0.00009 0.00008 2.10796 A36 2.09450 0.00000 0.00000 0.00002 0.00002 2.09453 A37 2.11794 0.00001 -0.00001 0.00006 0.00005 2.11800 A38 2.08379 -0.00000 -0.00002 0.00005 0.00004 2.08382 A39 2.08144 -0.00001 0.00003 -0.00012 -0.00009 2.08135 A40 2.12542 0.00004 0.00003 0.00009 0.00012 2.12554 A41 2.10303 0.00005 -0.00001 0.00033 0.00032 2.10335 A42 2.05464 -0.00009 -0.00002 -0.00043 -0.00044 2.05420 A43 2.22470 0.00007 0.00008 0.00017 0.00025 2.22495 A44 2.00545 0.00001 0.00019 -0.00034 -0.00014 2.00530 A45 2.05286 -0.00007 -0.00027 0.00015 -0.00012 2.05274 D1 -0.00112 0.00001 -0.00006 0.00028 0.00022 -0.00090 D2 3.14123 -0.00000 -0.00000 -0.00012 -0.00012 3.14111 D3 -3.14041 0.00001 -0.00007 0.00027 0.00021 -3.14020 D4 0.00194 0.00000 -0.00001 -0.00013 -0.00013 0.00181 D5 -0.00100 0.00002 0.00019 0.00073 0.00092 -0.00008 D6 -3.13407 -0.00002 -0.00019 -0.00034 -0.00052 -3.13459 D7 3.13831 0.00001 0.00019 0.00074 0.00093 3.13925 D8 0.00524 -0.00002 -0.00018 -0.00033 -0.00051 0.00473 D9 -3.13254 0.00000 0.00027 0.00034 0.00061 -3.13193 D10 0.00405 -0.00001 0.00013 -0.00014 -0.00001 0.00404 D11 0.01134 0.00000 0.00027 0.00033 0.00060 0.01194 D12 -3.13525 -0.00000 0.00013 -0.00015 -0.00002 -3.13527 D13 0.00184 -0.00002 -0.00006 -0.00085 -0.00091 0.00092 D14 -3.14022 -0.00001 -0.00000 -0.00031 -0.00031 -3.14053 D15 -3.14053 -0.00001 -0.00013 -0.00044 -0.00056 -3.14110 D16 0.00060 -0.00000 -0.00006 0.00010 0.00003 0.00063 D17 -0.00040 0.00001 0.00006 0.00038 0.00044 0.00004 D18 -3.14050 -0.00000 0.00007 -0.00003 0.00004 -3.14046 D19 -3.14153 -0.00000 0.00000 -0.00015 -0.00015 3.14150 D20 0.00155 -0.00001 0.00000 -0.00056 -0.00056 0.00100 D21 -0.00179 0.00002 0.00007 0.00068 0.00075 -0.00104 D22 -3.13744 -0.00000 -0.00023 0.00018 -0.00004 -3.13748 D23 3.13830 0.00003 0.00007 0.00109 0.00116 3.13946 D24 0.00266 0.00001 -0.00023 0.00059 0.00036 0.00302 D25 0.00242 -0.00003 -0.00019 -0.00120 -0.00140 0.00103 D26 3.13506 0.00001 0.00020 -0.00008 0.00012 3.13519 D27 3.13818 -0.00001 0.00010 -0.00072 -0.00062 3.13756 D28 -0.01236 0.00003 0.00049 0.00041 0.00090 -0.01146 D29 -0.02550 0.00003 -0.00007 0.00005 -0.00002 -0.02551 D30 3.09108 -0.00000 -0.00006 0.00151 0.00145 3.09253 D31 3.12524 -0.00000 -0.00047 -0.00110 -0.00157 3.12367 D32 -0.04137 -0.00004 -0.00047 0.00037 -0.00010 -0.04148 D33 0.02939 -0.00003 0.00024 0.00023 0.00047 0.02985 D34 -3.09958 0.00001 0.00024 0.00186 0.00210 -3.09748 D35 -3.08796 0.00001 0.00024 -0.00119 -0.00095 -3.08891 D36 0.06626 0.00005 0.00024 0.00044 0.00068 0.06694 D37 0.10472 0.00027 0.00000 0.00000 -0.00000 0.10472 D38 -3.01582 0.00002 -0.00061 0.00130 0.00069 -3.01513 D39 -3.06142 0.00023 0.00000 0.00143 0.00143 -3.05999 D40 0.10122 -0.00002 -0.00061 0.00273 0.00213 0.10335 D41 -0.01307 0.00001 -0.00016 -0.00024 -0.00040 -0.01347 D42 3.13332 0.00001 -0.00012 0.00019 0.00007 3.13339 D43 3.11693 -0.00002 -0.00017 -0.00173 -0.00190 3.11504 D44 -0.01986 -0.00002 -0.00013 -0.00130 -0.00143 -0.02129 D45 -3.13648 -0.00000 0.00013 -0.00010 0.00003 -3.13645 D46 0.02018 -0.00001 -0.00000 0.00005 0.00005 0.02023 D47 0.01740 0.00003 0.00014 0.00148 0.00162 0.01901 D48 -3.10913 0.00003 0.00000 0.00163 0.00164 -3.10750 D49 -0.00739 0.00000 -0.00010 -0.00005 -0.00014 -0.00753 D50 3.13920 0.00001 0.00004 0.00044 0.00048 3.13968 D51 3.12942 0.00000 -0.00014 -0.00047 -0.00061 3.12880 D52 -0.00718 0.00001 0.00000 0.00001 0.00001 -0.00717 D53 0.00907 -0.00000 0.00002 0.00020 0.00023 0.00930 D54 -3.13753 0.00000 0.00003 0.00027 0.00030 -3.13723 D55 -3.12769 0.00000 0.00006 0.00064 0.00070 -3.12699 D56 0.00889 0.00001 0.00007 0.00070 0.00077 0.00967 D57 0.00529 0.00002 0.00008 0.00078 0.00086 0.00615 D58 3.13982 0.00001 0.00005 0.00008 0.00013 3.13995 D59 -3.13115 0.00001 0.00007 0.00072 0.00079 -3.13037 D60 0.00338 0.00000 0.00004 0.00001 0.00005 0.00343 D61 -0.00811 -0.00001 -0.00007 -0.00062 -0.00069 -0.00880 D62 3.12742 -0.00001 -0.00005 -0.00062 -0.00067 3.12675 D63 3.14049 0.00000 -0.00005 0.00008 0.00003 3.14052 D64 -0.00717 0.00000 -0.00002 0.00008 0.00006 -0.00711 D65 -0.00380 -0.00001 -0.00004 -0.00056 -0.00060 -0.00440 D66 3.12313 -0.00001 0.00009 -0.00070 -0.00061 3.12251 D67 -3.13934 -0.00002 -0.00006 -0.00056 -0.00062 -3.13997 D68 -0.01241 -0.00001 0.00007 -0.00070 -0.00064 -0.01305 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004327 0.001800 NO RMS Displacement 0.000901 0.001200 YES Predicted change in Energy=-6.015064D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000963 -0.001225 0.000156 2 6 0 -0.001770 -0.007708 1.428893 3 6 0 1.171516 0.005611 2.132733 4 6 0 2.406255 0.027279 1.430374 5 6 0 2.451836 0.035273 0.057275 6 6 0 1.251693 0.020742 -0.722701 7 6 0 1.230777 0.035609 -2.152043 8 6 0 -0.015141 -0.002780 -2.854847 9 6 0 -1.250047 -0.018988 -2.102690 10 6 0 -1.203312 -0.013290 -0.707195 11 1 0 -2.139087 -0.023798 -0.151359 12 6 0 -2.508357 -0.047155 -2.780322 13 6 0 -2.574375 -0.070255 -4.145812 14 6 0 -1.369201 -0.073693 -4.898407 15 6 0 -0.142917 -0.044011 -4.282925 16 1 0 0.736539 -0.066738 -4.912725 17 1 0 -1.418087 -0.106075 -5.983502 18 1 0 -3.533148 -0.093142 -4.655558 19 1 0 -3.413751 -0.054448 -2.178312 20 6 0 2.479374 0.120172 -2.941080 21 8 0 3.628126 0.083404 -2.522675 22 1 0 2.334511 0.250193 -4.027700 23 1 0 3.400618 0.047965 -0.457900 24 1 0 3.336906 0.036754 1.991741 25 1 0 1.164650 -0.000377 3.219118 26 1 0 -0.960685 -0.023901 1.941280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428754 0.000000 3 C 2.432720 1.368272 0.000000 4 C 2.798529 2.408279 1.420689 0.000000 5 C 2.451810 2.811292 2.438775 1.373878 0.000000 6 C 1.444759 2.490248 2.856600 2.443110 1.431404 7 C 2.479064 3.787367 4.285290 3.770348 2.524296 8 C 2.855049 4.283764 5.126810 4.922111 3.816789 9 C 2.446897 3.745718 4.878871 5.084607 4.286296 10 C 1.396700 2.450838 3.702075 4.195214 3.734552 11 H 2.145526 2.658115 4.022192 4.812963 4.596040 12 C 3.745645 4.899187 6.138596 6.472165 5.715091 13 C 4.881207 6.139995 7.311469 7.477301 6.552852 14 C 5.087093 6.473712 7.476527 7.370056 6.258673 15 C 4.285710 5.713677 6.549112 6.256608 5.057308 16 H 4.968074 6.384724 7.059244 6.559855 5.258665 17 H 6.150517 7.547134 8.520082 8.343197 7.175464 18 H 5.845858 7.035515 8.259813 8.504679 7.618879 19 H 4.050781 4.965453 6.293917 6.848486 6.277818 20 C 3.848132 5.026837 5.240916 4.373052 2.999684 21 O 4.419066 5.366501 5.264391 4.137960 2.835863 22 H 4.661789 5.941306 6.274019 5.463094 4.092307 23 H 3.430727 3.890929 3.417904 2.134189 1.079701 24 H 3.885404 3.386079 2.170198 1.086892 2.127324 25 H 3.422847 2.136702 1.086423 2.177603 3.413995 26 H 2.166390 1.087346 2.140983 3.405867 3.898497 6 7 8 9 10 6 C 0.000000 7 C 1.429571 0.000000 8 C 2.480215 1.430986 0.000000 9 C 2.857385 2.481916 1.446027 0.000000 10 C 2.455290 2.831036 2.454439 1.396289 0.000000 11 H 3.438866 3.919471 3.438087 2.144321 1.088457 12 C 4.286769 3.792455 2.494725 1.429449 2.449928 13 C 5.134662 4.297151 2.867197 2.435327 3.702316 14 C 4.930975 3.783431 2.452477 2.798789 4.194928 15 C 3.824176 2.536540 1.434375 2.445360 3.729776 16 H 4.222480 2.806442 2.191797 3.441671 4.631670 17 H 5.900833 4.660112 3.430366 3.885424 5.281492 18 H 6.194758 5.383228 3.953112 3.425665 4.585202 19 H 4.887823 4.645475 3.465677 2.165315 2.655545 20 C 2.537379 1.479434 2.499031 3.825028 4.309319 21 O 2.981823 2.426300 3.659393 4.897289 5.162181 22 H 3.485421 2.186862 2.638265 4.077643 4.859153 23 H 2.165350 2.752904 4.173169 4.933407 4.611082 24 H 3.422947 4.648303 5.892979 6.148789 5.282077 25 H 3.942837 5.371688 6.187484 5.844035 4.585122 26 H 3.463150 4.643419 4.888491 4.054313 2.659587 11 12 13 14 15 11 H 0.000000 12 C 2.654874 0.000000 13 C 4.018369 1.367280 0.000000 14 C 4.809333 2.405133 1.420864 0.000000 15 C 4.588567 2.802344 2.435462 1.372396 0.000000 16 H 5.562525 3.882895 3.398576 2.105800 1.081946 17 H 5.877118 3.384158 2.171495 1.086679 2.126470 18 H 4.715509 2.137480 1.086099 2.177618 3.411002 19 H 2.394629 1.087293 2.139125 3.402862 3.889454 20 C 5.397541 4.993126 5.198848 4.322064 2.950239 21 O 6.236616 6.143277 6.413205 5.535527 4.163589 22 H 5.925721 5.009765 4.920752 3.818445 2.507857 23 H 5.548644 6.349700 7.022479 6.517981 5.214971 24 H 5.880735 7.546306 8.521986 8.344686 7.175453 25 H 4.719675 7.034661 8.259986 8.504116 7.615266 26 H 2.401618 4.968839 6.297526 6.852057 6.277729 16 17 18 19 20 16 H 0.000000 17 H 2.406351 0.000000 18 H 4.277506 2.497415 0.000000 19 H 4.970118 4.297070 2.480423 0.000000 20 C 2.638142 4.949518 6.255825 5.944848 0.000000 21 O 3.754485 6.121886 7.474235 7.051639 1.223129 22 H 1.853977 4.246656 5.911134 6.046119 1.103917 23 H 5.191912 7.333208 8.106624 7.028935 2.649545 24 H 7.378637 9.286273 9.560392 7.935302 5.007499 25 H 8.143375 9.558761 9.169974 7.077918 6.300085 26 H 7.061147 7.938397 7.081005 4.794737 5.974296 21 22 23 24 25 21 O 0.000000 22 H 1.991571 0.000000 23 H 2.077574 3.731079 0.000000 24 H 4.524040 6.106064 2.450495 0.000000 25 H 6.248513 7.344911 4.303760 2.495301 0.000000 26 H 6.402781 6.823648 4.978172 4.298315 2.480015 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9709693 0.4414289 0.3035260 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2302041958 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000070 0.000386 -0.000043 Rot= 1.000000 -0.000003 -0.000000 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) = -652.845655717 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004476 0.000004684 0.000003377 2 6 0.000004092 0.000012787 0.000003692 3 6 -0.000004069 -0.000008659 -0.000002493 4 6 0.000006194 0.000006360 -0.000000177 5 6 0.000001948 0.000018629 -0.000005505 6 6 -0.000028471 0.000176823 -0.000005285 7 6 -0.000025750 -0.000466606 0.000004476 8 6 0.000019585 -0.000044876 0.000003546 9 6 -0.000003083 0.000010742 -0.000000289 10 6 -0.000001342 0.000007489 -0.000000631 11 1 0.000001381 -0.000004660 0.000001133 12 6 0.000001092 0.000007928 -0.000004216 13 6 0.000000622 -0.000008217 -0.000000014 14 6 -0.000011254 0.000004683 -0.000000877 15 6 0.000012669 0.000013733 0.000007033 16 1 -0.000000620 0.000000951 -0.000002278 17 1 0.000002119 -0.000000942 0.000000334 18 1 -0.000000576 0.000003535 0.000000930 19 1 0.000001878 0.000000211 0.000003614 20 6 0.000071226 0.000577116 0.000060128 21 8 -0.000042290 -0.000288625 -0.000039418 22 1 -0.000013617 -0.000017727 -0.000029673 23 1 0.000002343 -0.000000624 0.000003809 24 1 0.000000549 -0.000001130 -0.000000972 25 1 0.000000700 -0.000000072 -0.000000293 26 1 0.000000197 -0.000003532 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577116 RMS 0.000093677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306453 RMS 0.000034830 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 2 out of 61 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= -5.14D-07 DEPred=-6.02D-07 R= 8.55D-01 Trust test= 8.55D-01 RLast= 6.75D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00420 0.01377 0.01628 0.01698 0.01731 Eigenvalues --- 0.01778 0.01830 0.01943 0.01947 0.01968 Eigenvalues --- 0.01978 0.02065 0.02077 0.02110 0.02134 Eigenvalues --- 0.02149 0.02181 0.02193 0.02252 0.02302 Eigenvalues --- 0.02621 0.04388 0.14729 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.16066 0.16851 0.21858 0.22001 0.22546 Eigenvalues --- 0.22593 0.23188 0.23566 0.24554 0.24869 Eigenvalues --- 0.25271 0.26774 0.32860 0.33646 0.34992 Eigenvalues --- 0.35121 0.35126 0.35176 0.35200 0.35229 Eigenvalues --- 0.35264 0.35655 0.35733 0.36035 0.37281 Eigenvalues --- 0.38342 0.38964 0.39823 0.40218 0.40377 Eigenvalues --- 0.41665 0.41732 0.44791 0.45796 0.48242 Eigenvalues --- 0.48799 0.48988 0.50299 0.50913 0.77574 Eigenvalues --- 0.893461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.99920890D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82049 0.17039 0.00911 Iteration 1 RMS(Cart)= 0.00031117 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69995 0.00000 -0.00000 0.00000 0.00000 2.69996 R2 2.73020 -0.00000 0.00001 -0.00002 -0.00001 2.73018 R3 2.63938 0.00000 -0.00000 0.00000 0.00000 2.63938 R4 2.58566 -0.00000 -0.00000 -0.00000 -0.00001 2.58565 R5 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R6 2.68471 0.00000 0.00001 -0.00000 0.00000 2.68472 R7 2.05304 -0.00000 0.00000 -0.00000 -0.00000 2.05304 R8 2.59625 -0.00000 -0.00000 0.00000 0.00000 2.59625 R9 2.05393 -0.00000 -0.00000 0.00000 -0.00000 2.05393 R10 2.70496 0.00000 -0.00001 0.00002 0.00001 2.70498 R11 2.04034 -0.00000 0.00000 -0.00001 -0.00000 2.04034 R12 2.70150 -0.00001 -0.00002 0.00000 -0.00001 2.70149 R13 2.70417 -0.00003 -0.00002 -0.00002 -0.00004 2.70413 R14 2.79572 0.00003 -0.00005 0.00015 0.00009 2.79582 R15 2.73260 -0.00000 -0.00001 0.00002 0.00001 2.73260 R16 2.71058 -0.00000 -0.00001 0.00001 -0.00000 2.71058 R17 2.63860 0.00000 0.00000 0.00001 0.00001 2.63861 R18 2.70127 -0.00000 -0.00000 -0.00000 -0.00001 2.70126 R19 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R20 2.58378 0.00000 0.00000 -0.00000 -0.00000 2.58378 R21 2.05469 -0.00000 0.00000 -0.00000 -0.00000 2.05469 R22 2.68504 -0.00000 0.00001 -0.00001 -0.00001 2.68504 R23 2.05243 -0.00000 0.00000 -0.00000 -0.00000 2.05243 R24 2.59345 0.00001 -0.00001 0.00002 0.00001 2.59347 R25 2.05353 -0.00000 -0.00000 0.00000 0.00000 2.05353 R26 2.04458 0.00000 -0.00000 -0.00000 -0.00000 2.04458 R27 2.31138 -0.00004 0.00006 -0.00011 -0.00005 2.31133 R28 2.08610 0.00003 0.00000 0.00006 0.00007 2.08617 A1 2.09676 0.00000 -0.00001 0.00002 0.00000 2.09677 A2 2.09989 0.00000 0.00001 0.00000 0.00002 2.09990 A3 2.08653 -0.00001 0.00000 -0.00002 -0.00002 2.08651 A4 2.10913 -0.00000 -0.00000 0.00000 -0.00000 2.10913 A5 2.06346 -0.00000 0.00001 -0.00001 -0.00000 2.06346 A6 2.11059 0.00000 -0.00001 0.00001 0.00000 2.11059 A7 2.08415 0.00000 0.00001 -0.00001 0.00000 2.08415 A8 2.10471 -0.00000 -0.00001 0.00001 -0.00000 2.10471 A9 2.09432 -0.00000 -0.00000 0.00000 -0.00000 2.09432 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00001 2.12118 A11 2.08170 0.00000 -0.00000 0.00001 0.00000 2.08171 A12 2.08029 0.00000 0.00001 -0.00001 0.00000 2.08029 A13 2.11381 -0.00000 -0.00001 0.00001 0.00000 2.11381 A14 2.10145 -0.00000 0.00002 -0.00005 -0.00003 2.10142 A15 2.06791 0.00001 -0.00001 0.00004 0.00003 2.06794 A16 2.04133 0.00000 0.00002 -0.00002 -0.00000 2.04132 A17 2.08030 0.00000 -0.00002 0.00004 0.00002 2.08032 A18 2.16154 -0.00000 -0.00000 -0.00002 -0.00002 2.16152 A19 2.09846 0.00000 0.00003 -0.00002 0.00001 2.09846 A20 2.11940 0.00001 0.00000 0.00001 0.00001 2.11942 A21 2.06509 -0.00002 -0.00003 0.00001 -0.00002 2.06507 A22 2.08104 0.00000 -0.00000 -0.00001 -0.00001 2.08103 A23 2.17403 -0.00001 -0.00003 0.00005 0.00002 2.17405 A24 2.02804 0.00000 0.00004 -0.00004 -0.00000 2.02803 A25 2.08430 -0.00000 -0.00000 0.00001 0.00000 2.08430 A26 2.10064 -0.00000 -0.00002 0.00002 0.00000 2.10064 A27 2.09824 0.00000 0.00002 -0.00003 -0.00000 2.09823 A28 2.13536 -0.00000 0.00000 -0.00000 0.00000 2.13536 A29 2.07458 0.00000 0.00000 -0.00001 -0.00001 2.07457 A30 2.07323 0.00000 -0.00000 0.00001 0.00001 2.07324 A31 2.11328 0.00000 -0.00001 0.00001 0.00001 2.11329 A32 2.06085 -0.00000 0.00002 -0.00005 -0.00003 2.06082 A33 2.10905 0.00000 -0.00001 0.00003 0.00002 2.10906 A34 2.08067 -0.00000 0.00002 -0.00003 -0.00001 2.08066 A35 2.10796 0.00000 -0.00002 0.00002 0.00000 2.10796 A36 2.09453 0.00000 -0.00000 0.00001 0.00000 2.09453 A37 2.11800 0.00000 -0.00001 0.00002 0.00001 2.11800 A38 2.08382 0.00000 -0.00001 0.00002 0.00002 2.08384 A39 2.08135 -0.00000 0.00002 -0.00004 -0.00002 2.08133 A40 2.12554 -0.00000 -0.00002 0.00002 -0.00000 2.12553 A41 2.10335 0.00000 -0.00006 0.00010 0.00004 2.10339 A42 2.05420 -0.00000 0.00008 -0.00011 -0.00003 2.05417 A43 2.22495 -0.00000 -0.00003 0.00001 -0.00002 2.22493 A44 2.00530 -0.00001 0.00005 -0.00007 -0.00003 2.00528 A45 2.05274 0.00001 -0.00001 0.00007 0.00006 2.05280 D1 -0.00090 0.00000 -0.00005 0.00014 0.00009 -0.00081 D2 3.14111 0.00000 0.00002 0.00012 0.00014 3.14125 D3 -3.14020 0.00001 -0.00005 0.00024 0.00020 -3.14001 D4 0.00181 0.00001 0.00002 0.00023 0.00025 0.00206 D5 -0.00008 -0.00001 -0.00014 -0.00012 -0.00026 -0.00034 D6 -3.13459 -0.00000 0.00007 0.00002 0.00010 -3.13450 D7 3.13925 -0.00002 -0.00014 -0.00022 -0.00037 3.13888 D8 0.00473 -0.00001 0.00007 -0.00008 -0.00001 0.00472 D9 -3.13193 -0.00002 -0.00008 -0.00009 -0.00017 -3.13209 D10 0.00404 -0.00000 0.00002 -0.00013 -0.00011 0.00393 D11 0.01194 -0.00001 -0.00007 0.00001 -0.00006 0.01188 D12 -3.13527 0.00000 0.00002 -0.00003 -0.00001 -3.13528 D13 0.00092 0.00001 0.00016 -0.00003 0.00013 0.00105 D14 -3.14053 0.00000 0.00006 -0.00005 0.00001 -3.14053 D15 -3.14110 0.00001 0.00009 -0.00001 0.00007 -3.14103 D16 0.00063 0.00000 -0.00001 -0.00003 -0.00005 0.00058 D17 0.00004 -0.00001 -0.00007 -0.00010 -0.00017 -0.00013 D18 -3.14046 -0.00000 0.00000 -0.00013 -0.00013 -3.14059 D19 3.14150 -0.00000 0.00003 -0.00008 -0.00005 3.14145 D20 0.00100 0.00000 0.00010 -0.00011 -0.00001 0.00099 D21 -0.00104 -0.00000 -0.00013 0.00011 -0.00001 -0.00106 D22 -3.13748 0.00000 -0.00002 0.00003 0.00001 -3.13748 D23 3.13946 -0.00000 -0.00020 0.00015 -0.00005 3.13941 D24 0.00302 0.00000 -0.00009 0.00006 -0.00003 0.00299 D25 0.00103 0.00001 0.00023 -0.00000 0.00022 0.00125 D26 3.13519 0.00000 0.00000 -0.00015 -0.00015 3.13503 D27 3.13756 0.00000 0.00012 0.00008 0.00020 3.13777 D28 -0.01146 -0.00000 -0.00010 -0.00007 -0.00017 -0.01164 D29 -0.02551 0.00003 -0.00001 -0.00002 -0.00003 -0.02554 D30 3.09253 -0.00005 -0.00027 0.00019 -0.00008 3.09245 D31 3.12367 0.00004 0.00022 0.00013 0.00035 3.12402 D32 -0.04148 -0.00004 -0.00004 0.00035 0.00031 -0.04117 D33 0.02985 -0.00003 -0.00005 0.00019 0.00014 0.02999 D34 -3.09748 -0.00004 -0.00035 -0.00009 -0.00043 -3.09791 D35 -3.08891 0.00005 0.00020 -0.00002 0.00018 -3.08873 D36 0.06694 0.00004 -0.00009 -0.00030 -0.00039 0.06656 D37 0.10472 0.00031 0.00000 0.00000 -0.00000 0.10472 D38 -3.01513 0.00002 -0.00020 -0.00037 -0.00057 -3.01570 D39 -3.05999 0.00023 -0.00026 0.00021 -0.00005 -3.06003 D40 0.10335 -0.00006 -0.00046 -0.00015 -0.00061 0.10273 D41 -0.01347 0.00001 0.00005 -0.00026 -0.00020 -0.01367 D42 3.13339 -0.00000 -0.00003 -0.00028 -0.00030 3.13309 D43 3.11504 0.00001 0.00032 -0.00000 0.00032 3.11536 D44 -0.02129 0.00001 0.00024 -0.00002 0.00022 -0.02107 D45 -3.13645 0.00000 0.00001 0.00035 0.00036 -3.13609 D46 0.02023 0.00000 -0.00001 0.00026 0.00025 0.02048 D47 0.01901 -0.00001 -0.00027 0.00008 -0.00019 0.01882 D48 -3.10750 -0.00000 -0.00029 -0.00001 -0.00030 -3.10780 D49 -0.00753 0.00001 0.00001 0.00016 0.00017 -0.00736 D50 3.13968 -0.00000 -0.00008 0.00020 0.00012 3.13980 D51 3.12880 0.00002 0.00009 0.00018 0.00027 3.12907 D52 -0.00717 0.00001 -0.00000 0.00022 0.00022 -0.00695 D53 0.00930 -0.00000 -0.00004 -0.00006 -0.00009 0.00920 D54 -3.13723 0.00000 -0.00005 0.00003 -0.00002 -3.13725 D55 -3.12699 -0.00001 -0.00012 -0.00008 -0.00020 -3.12718 D56 0.00967 -0.00001 -0.00013 0.00001 -0.00012 0.00955 D57 0.00615 -0.00000 -0.00015 0.00008 -0.00007 0.00608 D58 3.13995 0.00000 -0.00002 0.00012 0.00010 3.14005 D59 -3.13037 -0.00001 -0.00013 -0.00001 -0.00014 -3.13051 D60 0.00343 -0.00000 -0.00000 0.00003 0.00003 0.00346 D61 -0.00880 0.00000 0.00012 -0.00002 0.00010 -0.00870 D62 3.12675 0.00000 0.00011 0.00004 0.00015 3.12691 D63 3.14052 -0.00000 -0.00001 -0.00006 -0.00007 3.14045 D64 -0.00711 -0.00000 -0.00001 -0.00000 -0.00002 -0.00712 D65 -0.00440 0.00000 0.00010 -0.00007 0.00004 -0.00437 D66 3.12251 -0.00000 0.00012 0.00002 0.00014 3.12266 D67 -3.13997 0.00000 0.00010 -0.00012 -0.00002 -3.13998 D68 -0.01305 0.00000 0.00012 -0.00003 0.00009 -0.01296 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-3.976408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4288 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4448 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3967 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4207 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3739 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4314 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0797 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4296 -DE/DX = 0.0 ! ! R13 R(7,8) 1.431 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4794 -DE/DX = 0.0 ! ! R15 R(8,9) 1.446 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4344 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3963 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4294 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3673 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4209 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0861 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3724 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0819 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2231 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1039 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1357 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.3147 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5494 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8445 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2277 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.9278 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4128 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5912 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.9959 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5352 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.2728 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.192 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1124 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.4042 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.4827 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.9594 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.1923 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.847 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2327 -DE/DX = 0.0 ! ! A20 A(6,7,20) 121.4328 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.3212 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.2347 -DE/DX = 0.0 ! ! A23 A(7,8,15) 124.5628 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.1979 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.4214 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.3577 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.2203 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3474 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8646 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.7873 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0822 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.0778 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8394 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.2136 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.7773 -DE/DX = 0.0 ! ! A36 A(14,13,18) 120.0076 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.3522 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3943 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2526 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.7843 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.5133 -DE/DX = 0.0 ! ! A42 A(14,15,16) 117.6971 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.4802 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.8953 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.6135 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0516 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9725 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.9205 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) 0.1036 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0043 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.599 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 179.8656 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.2709 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) -179.4461 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 0.2317 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.6842 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) -179.6379 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.053 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9393 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.9717 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.036 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0024 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.9352 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9947 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.0571 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0598 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -179.7646 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8778 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.1731 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0588 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.6329 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 179.7691 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -0.6568 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -1.4618 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) 177.1887 -DE/DX = -0.0001 ! ! D31 D(5,6,7,8) 178.9731 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) -2.3764 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 1.7105 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) -177.4724 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) -176.9814 -DE/DX = 0.0001 ! ! D36 D(20,7,8,15) 3.8356 -DE/DX = 0.0 ! ! D37 D(6,7,20,21) 6.0 -DE/DX = 0.0003 ! ! D38 D(6,7,20,22) -172.7543 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) -175.3245 -DE/DX = 0.0002 ! ! D40 D(8,7,20,22) 5.9212 -DE/DX = -0.0001 ! ! D41 D(7,8,9,10) -0.7715 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 179.5301 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 178.4786 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -1.2198 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.7053 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 1.1588 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 1.0894 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.0466 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.4315 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) 179.8904 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.2673 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) -0.4108 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.5328 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.7502 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.1631 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.5538 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.3524 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9059 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.3568 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.1968 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.5042 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.1497 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9388 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.4073 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.2523 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.9069 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.9068 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.7475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00685452 RMS(Int)= 0.00575185 Iteration 2 RMS(Cart)= 0.00017021 RMS(Int)= 0.00575015 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00575015 Iteration 1 RMS(Cart)= 0.00291971 RMS(Int)= 0.00244489 Iteration 2 RMS(Cart)= 0.00124346 RMS(Int)= 0.00272725 Iteration 3 RMS(Cart)= 0.00052917 RMS(Int)= 0.00299078 Iteration 4 RMS(Cart)= 0.00022513 RMS(Int)= 0.00312184 Iteration 5 RMS(Cart)= 0.00009577 RMS(Int)= 0.00318051 Iteration 6 RMS(Cart)= 0.00004073 RMS(Int)= 0.00320596 Iteration 7 RMS(Cart)= 0.00001733 RMS(Int)= 0.00321687 Iteration 8 RMS(Cart)= 0.00000737 RMS(Int)= 0.00322152 Iteration 9 RMS(Cart)= 0.00000313 RMS(Int)= 0.00322351 Iteration 10 RMS(Cart)= 0.00000133 RMS(Int)= 0.00322435 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00322471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000943 -0.006329 0.000436 2 6 0 -0.002150 -0.009395 1.429187 3 6 0 1.170833 0.010948 2.133307 4 6 0 2.405609 0.036930 1.431213 5 6 0 2.451517 0.041335 0.058111 6 6 0 1.251731 0.018589 -0.722282 7 6 0 1.231942 0.026748 -2.151847 8 6 0 -0.014510 -0.006032 -2.854250 9 6 0 -1.249538 -0.024975 -2.102323 10 6 0 -1.203085 -0.022211 -0.706966 11 1 0 -2.138930 -0.034034 -0.151276 12 6 0 -2.507800 -0.050553 -2.780163 13 6 0 -2.573782 -0.067661 -4.145720 14 6 0 -1.368596 -0.067115 -4.898232 15 6 0 -0.142358 -0.040236 -4.282536 16 1 0 0.737074 -0.060394 -4.912456 17 1 0 -1.417388 -0.094450 -5.983472 18 1 0 -3.532532 -0.088232 -4.655607 19 1 0 -3.413215 -0.059946 -2.178214 20 6 0 2.479311 0.133527 -2.940245 21 8 0 3.627700 0.021487 -2.533972 22 1 0 2.332078 0.268764 -4.025946 23 1 0 3.400423 0.056540 -0.456769 24 1 0 3.336060 0.052266 1.992784 25 1 0 1.163693 0.007820 3.219702 26 1 0 -0.961143 -0.027970 1.941351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428757 0.000000 3 C 2.432710 1.368243 0.000000 4 C 2.798465 2.408205 1.420663 0.000000 5 C 2.451716 2.811211 2.438753 1.373876 0.000000 6 C 1.444788 2.490346 2.856745 2.443217 1.431439 7 C 2.479672 3.787888 4.285619 3.770400 2.524181 8 C 2.854728 4.283456 5.126506 4.921790 3.816462 9 C 2.446559 3.745368 4.878530 5.084271 4.285987 10 C 1.396551 2.450624 3.701856 4.194994 3.734367 11 H 2.145423 2.657875 4.021925 4.812706 4.595838 12 C 3.745327 4.898837 6.138266 6.471856 5.714811 13 C 4.880941 6.139729 7.311259 7.477129 6.552687 14 C 5.086874 6.473542 7.476453 7.370029 6.258624 15 C 4.285503 5.713527 6.549056 6.256597 5.057278 16 H 4.968029 6.384785 7.059463 6.560153 5.258916 17 H 6.150332 7.547029 8.520100 8.343267 7.175485 18 H 5.845588 7.035235 8.259591 8.504502 7.618712 19 H 4.050416 4.965004 6.293468 6.848070 6.277459 20 C 3.848308 5.026929 5.241000 4.373146 2.999902 21 O 4.424631 5.374327 5.274448 4.149269 2.846523 22 H 4.660646 5.940073 6.273066 5.462576 4.092128 23 H 3.430663 3.890845 3.417842 2.134130 1.079701 24 H 3.885342 3.386013 2.170175 1.086893 2.127321 25 H 3.422844 2.136687 1.086423 2.177590 3.413982 26 H 2.166386 1.087347 2.140954 3.405799 3.898416 6 7 8 9 10 6 C 0.000000 7 C 1.429725 0.000000 8 C 2.479771 1.431115 0.000000 9 C 2.857054 2.482513 1.446045 0.000000 10 C 2.455203 2.831861 2.454343 1.396133 0.000000 11 H 3.438808 3.920300 3.438024 2.144221 1.088456 12 C 4.286459 3.792944 2.494787 1.429456 2.449741 13 C 5.134386 4.297439 2.867327 2.435347 3.702149 14 C 4.930722 3.783417 2.452579 2.798760 4.194774 15 C 3.823918 2.536340 1.434404 2.445282 3.729634 16 H 4.222400 2.805967 2.191813 3.441616 4.631611 17 H 5.900601 4.659934 3.430439 3.885397 5.281350 18 H 6.194484 5.383517 3.953242 3.425686 4.585025 19 H 4.887497 4.646041 3.465707 2.165290 2.655310 20 C 2.537622 1.479494 2.499204 3.825121 4.309505 21 O 2.987884 2.426047 3.656369 4.896522 5.164914 22 H 3.484814 2.186577 2.637207 4.076099 4.857744 23 H 2.165366 2.752542 4.172961 4.933217 4.610974 24 H 3.423031 4.648218 5.892662 6.148461 5.281858 25 H 3.942982 5.372016 6.187185 5.843690 4.584895 26 H 3.463224 4.644016 4.888188 4.053947 2.659352 11 12 13 14 15 11 H 0.000000 12 C 2.654691 0.000000 13 C 4.018185 1.367258 0.000000 14 C 4.809168 2.405053 1.420827 0.000000 15 C 4.588425 2.802239 2.435425 1.372394 0.000000 16 H 5.562456 3.882779 3.398485 2.105729 1.081945 17 H 5.876970 3.384097 2.171473 1.086680 2.126458 18 H 4.715301 2.137472 1.086098 2.177598 3.410977 19 H 2.394358 1.087293 2.139109 3.402795 3.889352 20 C 5.397646 4.993074 5.198788 4.322079 2.950439 21 O 6.239739 6.140860 6.408125 5.528160 4.156275 22 H 5.924075 5.007830 4.918841 3.816896 2.506822 23 H 5.548509 6.349545 7.022458 6.518085 5.215089 24 H 5.880472 7.546011 8.521845 8.344708 7.175485 25 H 4.719382 7.034319 8.259774 8.504056 7.615225 26 H 2.401314 4.968435 6.297191 6.851821 6.277525 16 17 18 19 20 16 H 0.000000 17 H 2.406229 0.000000 18 H 4.277415 2.497418 0.000000 19 H 4.970007 4.297034 2.480426 0.000000 20 C 2.638676 4.949492 6.255710 5.944745 0.000000 21 O 3.744277 6.112725 7.468755 7.050367 1.223277 22 H 1.854261 4.245271 5.909110 6.044052 1.103953 23 H 5.192326 7.333386 8.106606 7.028698 2.649911 24 H 7.379008 9.286412 9.560251 7.934893 5.007534 25 H 8.143626 9.558810 9.169746 7.077441 6.300127 26 H 7.061137 7.938224 7.080645 4.794215 5.974344 21 22 23 24 25 21 O 0.000000 22 H 1.991424 0.000000 23 H 2.089894 3.731679 0.000000 24 H 4.536245 6.105732 2.450402 0.000000 25 H 6.259096 7.343884 4.303693 2.495292 0.000000 26 H 6.410026 6.822169 4.978089 4.298259 2.479997 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9698731 0.4415856 0.3035119 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1598558887 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000662 0.000850 -0.000714 Rot= 0.999998 0.000896 -0.000081 0.001699 Ang= 0.22 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) = -652.845366561 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062124 -0.000119570 0.000007545 2 6 0.000040251 -0.000007830 0.000030364 3 6 -0.000051339 -0.000038318 -0.000011271 4 6 0.000173200 0.000076532 -0.000080381 5 6 -0.000099051 0.000156663 -0.000138182 6 6 0.000135892 -0.000574113 -0.000062876 7 6 -0.000599379 0.004207456 0.000680469 8 6 0.000096027 0.000075940 -0.000123541 9 6 0.000037860 -0.000214903 -0.000084315 10 6 -0.000071945 0.000159604 0.000064088 11 1 0.000003653 -0.000018347 0.000002624 12 6 0.000012052 -0.000046307 0.000005611 13 6 -0.000002222 0.000033572 -0.000011145 14 6 -0.000005562 0.000009778 -0.000041304 15 6 0.000030767 -0.000131185 0.000051442 16 1 0.000038851 -0.000051231 -0.000013745 17 1 0.000000241 0.000026748 -0.000000274 18 1 -0.000001172 -0.000009505 0.000000941 19 1 0.000004840 -0.000045101 0.000006062 20 6 0.000193699 -0.010199911 -0.001461859 21 8 -0.000188093 0.003481717 0.000913875 22 1 0.000021182 0.003367393 0.000386432 23 1 0.000157759 -0.000152925 -0.000105245 24 1 -0.000002233 0.000037162 -0.000003141 25 1 0.000010707 -0.000019150 -0.000006321 26 1 0.000001890 -0.000004170 -0.000005855 ------------------------------------------------------------------- Cartesian Forces: Max 0.010199911 RMS 0.001386322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003474387 RMS 0.000571518 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00420 0.01380 0.01627 0.01698 0.01731 Eigenvalues --- 0.01778 0.01830 0.01943 0.01947 0.01968 Eigenvalues --- 0.01978 0.02065 0.02077 0.02110 0.02134 Eigenvalues --- 0.02149 0.02182 0.02193 0.02252 0.02302 Eigenvalues --- 0.02621 0.04380 0.14728 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16066 0.16848 0.21858 0.22001 0.22546 Eigenvalues --- 0.22593 0.23186 0.23565 0.24553 0.24867 Eigenvalues --- 0.25268 0.26774 0.32857 0.33644 0.34992 Eigenvalues --- 0.35121 0.35126 0.35176 0.35200 0.35229 Eigenvalues --- 0.35264 0.35654 0.35733 0.36035 0.37281 Eigenvalues --- 0.38341 0.38964 0.39822 0.40218 0.40377 Eigenvalues --- 0.41665 0.41732 0.44791 0.45796 0.48241 Eigenvalues --- 0.48799 0.48987 0.50299 0.50913 0.77534 Eigenvalues --- 0.893461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.79940731D-04 EMin= 4.20392705D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03511913 RMS(Int)= 0.00104613 Iteration 2 RMS(Cart)= 0.00105574 RMS(Int)= 0.00022086 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00022086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022086 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69996 0.00003 0.00000 0.00013 0.00012 2.70008 R2 2.73025 -0.00023 0.00000 -0.00015 -0.00015 2.73010 R3 2.63910 0.00018 0.00000 0.00062 0.00066 2.63976 R4 2.58560 0.00011 0.00000 0.00006 0.00007 2.58568 R5 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R6 2.68466 0.00014 0.00000 0.00040 0.00041 2.68508 R7 2.05304 -0.00001 0.00000 -0.00001 -0.00001 2.05303 R8 2.59625 -0.00010 0.00000 -0.00023 -0.00022 2.59603 R9 2.05393 -0.00000 0.00000 -0.00002 -0.00002 2.05391 R10 2.70503 -0.00014 0.00000 -0.00004 -0.00005 2.70498 R11 2.04034 0.00019 0.00000 0.00035 0.00035 2.04069 R12 2.70179 -0.00059 0.00000 -0.00142 -0.00144 2.70035 R13 2.70441 -0.00023 0.00000 -0.00217 -0.00221 2.70220 R14 2.79584 -0.00013 0.00000 0.00098 0.00098 2.79682 R15 2.73263 0.00001 0.00000 -0.00064 -0.00068 2.73195 R16 2.71063 -0.00005 0.00000 -0.00055 -0.00057 2.71006 R17 2.63831 0.00029 0.00000 0.00081 0.00084 2.63915 R18 2.70128 -0.00001 0.00000 -0.00014 -0.00015 2.70113 R19 2.05688 -0.00000 0.00000 -0.00002 -0.00002 2.05686 R20 2.58374 0.00006 0.00000 0.00036 0.00038 2.58412 R21 2.05469 -0.00000 0.00000 0.00000 0.00000 2.05469 R22 2.68497 0.00005 0.00000 0.00025 0.00028 2.68525 R23 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R24 2.59345 0.00002 0.00000 0.00019 0.00020 2.59365 R25 2.05353 -0.00000 0.00000 -0.00001 -0.00001 2.05352 R26 2.04458 0.00004 0.00000 0.00039 0.00039 2.04497 R27 2.31166 -0.00019 0.00000 -0.00115 -0.00115 2.31051 R28 2.08617 0.00003 0.00000 0.00154 0.00154 2.08771 A1 2.09686 -0.00018 0.00000 -0.00092 -0.00092 2.09594 A2 2.09976 0.00033 0.00000 0.00119 0.00123 2.10099 A3 2.08655 -0.00015 0.00000 -0.00028 -0.00032 2.08624 A4 2.10915 -0.00004 0.00000 -0.00002 -0.00003 2.10913 A5 2.06345 0.00001 0.00000 0.00007 0.00007 2.06352 A6 2.11058 0.00002 0.00000 -0.00005 -0.00005 2.11054 A7 2.08411 0.00008 0.00000 0.00060 0.00060 2.08471 A8 2.10473 -0.00003 0.00000 -0.00026 -0.00026 2.10447 A9 2.09434 -0.00005 0.00000 -0.00034 -0.00034 2.09400 A10 2.12119 -0.00010 0.00000 -0.00045 -0.00045 2.12075 A11 2.08170 0.00005 0.00000 0.00010 0.00010 2.08180 A12 2.08029 0.00005 0.00000 0.00035 0.00035 2.08064 A13 2.11392 -0.00009 0.00000 -0.00044 -0.00046 2.11347 A14 2.10136 0.00006 0.00000 0.00004 0.00004 2.10140 A15 2.06789 0.00003 0.00000 0.00038 0.00038 2.06827 A16 2.04113 0.00033 0.00000 0.00122 0.00124 2.04237 A17 2.08092 0.00010 0.00000 -0.00071 -0.00085 2.08007 A18 2.16112 -0.00043 0.00000 -0.00057 -0.00051 2.16061 A19 2.09749 0.00036 0.00000 0.00133 0.00114 2.09863 A20 2.11948 -0.00102 0.00000 -0.00059 -0.00050 2.11898 A21 2.06511 0.00067 0.00000 -0.00057 -0.00048 2.06463 A22 2.08169 -0.00025 0.00000 -0.00025 -0.00038 2.08130 A23 2.17352 0.00011 0.00000 -0.00170 -0.00158 2.17194 A24 2.02788 0.00014 0.00000 0.00188 0.00188 2.02977 A25 2.08433 -0.00000 0.00000 -0.00048 -0.00055 2.08378 A26 2.10070 -0.00009 0.00000 -0.00123 -0.00126 2.09944 A27 2.09816 0.00009 0.00000 0.00169 0.00178 2.09993 A28 2.13526 -0.00005 0.00000 -0.00017 -0.00022 2.13504 A29 2.07463 0.00002 0.00000 -0.00007 -0.00005 2.07458 A30 2.07330 0.00003 0.00000 0.00023 0.00024 2.07353 A31 2.11333 -0.00000 0.00000 -0.00016 -0.00019 2.11314 A32 2.06080 -0.00001 0.00000 0.00004 0.00005 2.06085 A33 2.10905 0.00001 0.00000 0.00011 0.00012 2.10917 A34 2.08063 0.00003 0.00000 0.00070 0.00070 2.08133 A35 2.10798 -0.00002 0.00000 -0.00038 -0.00038 2.10760 A36 2.09455 -0.00002 0.00000 -0.00036 -0.00036 2.09419 A37 2.11799 -0.00003 0.00000 -0.00050 -0.00051 2.11748 A38 2.08384 0.00001 0.00000 0.00020 0.00020 2.08404 A39 2.08133 0.00001 0.00000 0.00028 0.00028 2.08161 A40 2.12565 -0.00006 0.00000 -0.00102 -0.00108 2.12457 A41 2.10334 0.00002 0.00000 -0.00092 -0.00092 2.10242 A42 2.05409 0.00004 0.00000 0.00178 0.00179 2.05588 A43 2.22421 -0.00045 0.00000 0.00034 -0.00116 2.22305 A44 2.00476 0.00046 0.00000 0.00014 -0.00135 2.00341 A45 2.05223 0.00036 0.00000 0.00549 0.00399 2.05622 D1 -0.00010 0.00001 0.00000 -0.00048 -0.00047 -0.00057 D2 3.14113 0.00001 0.00000 0.00115 0.00115 -3.14091 D3 -3.13742 -0.00002 0.00000 0.00100 0.00101 -3.13641 D4 0.00381 -0.00002 0.00000 0.00263 0.00263 0.00644 D5 -0.00152 0.00001 0.00000 -0.00145 -0.00145 -0.00298 D6 -3.13717 0.00003 0.00000 0.00992 0.00991 -3.12726 D7 3.13583 0.00004 0.00000 -0.00291 -0.00292 3.13291 D8 0.00018 0.00006 0.00000 0.00846 0.00845 0.00863 D9 -3.13732 0.00008 0.00000 0.01108 0.01106 -3.12626 D10 0.00300 -0.00001 0.00000 0.00258 0.00257 0.00557 D11 0.00852 0.00005 0.00000 0.01255 0.01254 0.02106 D12 -3.13435 -0.00004 0.00000 0.00405 0.00405 -3.13029 D13 0.00124 -0.00001 0.00000 0.00179 0.00179 0.00303 D14 -3.14084 0.00000 0.00000 0.00124 0.00124 -3.13959 D15 -3.13999 -0.00001 0.00000 0.00012 0.00013 -3.13986 D16 0.00113 -0.00000 0.00000 -0.00042 -0.00042 0.00071 D17 -0.00070 -0.00002 0.00000 -0.00115 -0.00115 -0.00186 D18 -3.14076 0.00001 0.00000 -0.00021 -0.00021 -3.14097 D19 3.14136 -0.00003 0.00000 -0.00061 -0.00061 3.14076 D20 0.00131 -0.00000 0.00000 0.00033 0.00033 0.00164 D21 -0.00101 0.00004 0.00000 -0.00086 -0.00086 -0.00186 D22 -3.13655 0.00007 0.00000 0.00370 0.00371 -3.13284 D23 3.13905 0.00002 0.00000 -0.00179 -0.00179 3.13725 D24 0.00351 0.00005 0.00000 0.00277 0.00277 0.00627 D25 0.00207 -0.00004 0.00000 0.00210 0.00210 0.00417 D26 3.13741 -0.00006 0.00000 -0.00985 -0.00984 3.12757 D27 3.13772 -0.00007 0.00000 -0.00238 -0.00237 3.13535 D28 -0.01012 -0.00009 0.00000 -0.01432 -0.01432 -0.02444 D29 -0.01325 -0.00013 0.00000 -0.03363 -0.03363 -0.04688 D30 3.07697 0.00028 0.00000 -0.02987 -0.02986 3.04712 D31 3.13473 -0.00011 0.00000 -0.02143 -0.02145 3.11327 D32 -0.05824 0.00030 0.00000 -0.01767 -0.01768 -0.07591 D33 0.01775 0.00008 0.00000 0.03803 0.03804 0.05579 D34 -3.10848 0.00019 0.00000 0.04333 0.04334 -3.06514 D35 -3.07405 -0.00027 0.00000 0.03439 0.03438 -3.03967 D36 0.08291 -0.00016 0.00000 0.03968 0.03968 0.12259 D37 0.20944 -0.00347 0.00000 0.00000 0.00001 0.20944 D38 -3.00204 0.00300 0.00000 0.10521 0.10518 -2.89686 D39 -2.98261 -0.00308 0.00000 0.00375 0.00376 -2.97885 D40 0.08910 0.00339 0.00000 0.10896 0.10894 0.19804 D41 -0.00926 0.00004 0.00000 -0.01730 -0.01728 -0.02654 D42 3.13574 0.00005 0.00000 -0.01216 -0.01215 3.12359 D43 3.11823 -0.00006 0.00000 -0.02219 -0.02218 3.09605 D44 -0.01996 -0.00005 0.00000 -0.01705 -0.01705 -0.03701 D45 -3.13846 -0.00003 0.00000 0.01007 0.01007 -3.12839 D46 0.01897 -0.00004 0.00000 0.02172 0.02171 0.04068 D47 0.01807 0.00008 0.00000 0.01524 0.01524 0.03331 D48 -3.10768 0.00007 0.00000 0.02688 0.02688 -3.08080 D49 -0.00395 -0.00010 0.00000 -0.00809 -0.00808 -0.01203 D50 3.13892 -0.00001 0.00000 0.00040 0.00040 3.13932 D51 3.13424 -0.00011 0.00000 -0.01323 -0.01322 3.12102 D52 -0.00607 -0.00002 0.00000 -0.00474 -0.00474 -0.01081 D53 0.00852 -0.00000 0.00000 0.00747 0.00746 0.01599 D54 -3.13714 -0.00002 0.00000 0.00316 0.00315 -3.13399 D55 -3.12964 0.00001 0.00000 0.01266 0.01265 -3.11699 D56 0.00788 -0.00000 0.00000 0.00834 0.00834 0.01622 D57 0.00592 0.00003 0.00000 0.00485 0.00484 0.01076 D58 3.14035 0.00000 0.00000 -0.00070 -0.00070 3.13965 D59 -3.13149 0.00005 0.00000 0.00928 0.00927 -3.12222 D60 0.00294 0.00001 0.00000 0.00373 0.00373 0.00667 D61 -0.00815 -0.00001 0.00000 -0.00696 -0.00696 -0.01511 D62 3.12705 -0.00002 0.00000 -0.01140 -0.01139 3.11566 D63 3.14054 0.00002 0.00000 -0.00146 -0.00146 3.13908 D64 -0.00744 0.00001 0.00000 -0.00589 -0.00590 -0.01333 D65 -0.00443 -0.00005 0.00000 -0.00357 -0.00356 -0.00799 D66 3.12175 -0.00004 0.00000 -0.01492 -0.01492 3.10682 D67 -3.13965 -0.00003 0.00000 0.00086 0.00087 -3.13877 D68 -0.01346 -0.00003 0.00000 -0.01049 -0.01049 -0.02396 Item Value Threshold Converged? Maximum Force 0.003455 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.281745 0.001800 NO RMS Displacement 0.035133 0.001200 NO Predicted change in Energy=-3.523092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000031 0.000016 0.000296 2 6 0 -0.000901 -0.006766 1.429102 3 6 0 1.173379 -0.003085 2.131416 4 6 0 2.407881 0.011365 1.428066 5 6 0 2.451897 0.019599 0.055038 6 6 0 1.250510 0.011629 -0.723134 7 6 0 1.228709 0.036149 -2.151719 8 6 0 -0.016143 -0.008915 -2.853895 9 6 0 -1.251308 -0.009083 -2.102649 10 6 0 -1.204626 0.002426 -0.706901 11 1 0 -2.140327 0.004363 -0.150870 12 6 0 -2.508521 -0.031455 -2.782374 13 6 0 -2.572046 -0.071770 -4.147761 14 6 0 -1.365913 -0.104944 -4.898298 15 6 0 -0.140402 -0.079609 -4.280855 16 1 0 0.740881 -0.140436 -4.905911 17 1 0 -1.413500 -0.161540 -5.982453 18 1 0 -3.530172 -0.090429 -4.658898 19 1 0 -3.415052 -0.023528 -2.182086 20 6 0 2.474389 0.168056 -2.939959 21 8 0 3.623395 0.065712 -2.534713 22 1 0 2.323947 0.417857 -4.005549 23 1 0 3.400333 0.022412 -0.461310 24 1 0 3.339038 0.013667 1.988652 25 1 0 1.167624 -0.010142 3.217794 26 1 0 -0.959217 -0.016130 1.942786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428822 0.000000 3 C 2.432782 1.368280 0.000000 4 C 2.799357 2.408851 1.420882 0.000000 5 C 2.452556 2.811577 2.438538 1.373758 0.000000 6 C 1.444709 2.489676 2.855629 2.442778 1.431414 7 C 2.478331 3.786299 4.283672 3.769074 2.523141 8 C 2.854251 4.283024 5.125262 4.920517 3.814960 9 C 2.447102 3.746570 4.879185 5.084882 4.286043 10 C 1.396901 2.451846 3.702834 4.196233 3.735105 11 H 2.145694 2.659620 4.023622 4.814487 4.596864 12 C 3.746609 4.901561 6.140238 6.473071 5.714828 13 C 4.881302 6.141369 7.311702 7.476391 6.550715 14 C 5.086555 6.473707 7.474975 7.367355 6.255135 15 C 4.284194 5.712125 6.545922 6.252503 5.052704 16 H 4.963814 6.379694 7.051942 6.551426 5.250161 17 H 6.149590 7.546558 8.517742 8.339583 7.171151 18 H 5.846247 7.037506 8.260713 8.504232 7.616984 19 H 4.052917 4.969647 6.297651 6.851347 6.279146 20 C 3.846529 5.024571 5.238392 4.371340 2.998758 21 O 4.422596 5.371462 5.270680 4.145364 2.842770 22 H 4.649944 5.926269 6.258062 5.449445 4.082076 23 H 3.431565 3.891388 3.417924 2.134203 1.079886 24 H 3.886222 3.386548 2.170425 1.086884 2.127421 25 H 3.422816 2.136559 1.086417 2.177574 3.413689 26 H 2.166491 1.087350 2.140962 3.406324 3.898791 6 7 8 9 10 6 C 0.000000 7 C 1.428962 0.000000 8 C 2.478906 1.429943 0.000000 9 C 2.857024 2.480914 1.445684 0.000000 10 C 2.455207 2.830151 2.454017 1.396575 0.000000 11 H 3.438796 3.918521 3.437830 2.144756 1.088444 12 C 4.286332 3.790671 2.493506 1.429375 2.451301 13 C 5.132929 4.294364 2.865428 2.435315 3.703357 14 C 4.928616 3.780961 2.451670 2.799639 4.195873 15 C 3.821039 2.533986 1.434104 2.446154 3.729939 16 H 4.216452 2.802629 2.191153 3.441562 4.630020 17 H 5.898083 4.657776 3.429837 3.886185 5.282231 18 H 6.193188 5.380419 3.951339 3.425529 4.586400 19 H 4.888481 4.644243 3.464696 2.165250 2.657598 20 C 2.537057 1.480013 2.498294 3.822732 4.306870 21 O 2.985855 2.425300 3.654269 4.894385 5.162818 22 H 3.477289 2.186764 2.642814 4.072562 4.848143 23 H 2.165735 2.752022 4.171061 4.932824 4.611547 24 H 3.422826 4.647222 5.891351 6.149028 5.283088 25 H 3.941860 5.370060 6.186010 5.844514 4.585953 26 H 3.462772 4.642707 4.888516 4.055972 2.661092 11 12 13 14 15 11 H 0.000000 12 C 2.657379 0.000000 13 C 4.020859 1.367458 0.000000 14 C 4.811417 2.405844 1.420973 0.000000 15 C 4.589502 2.802811 2.435296 1.372499 0.000000 16 H 5.561721 3.883284 3.399263 2.107106 1.082153 17 H 5.879045 3.384745 2.171724 1.086674 2.126718 18 H 4.718365 2.137426 1.086101 2.177508 3.410802 19 H 2.398237 1.087293 2.139360 3.403440 3.889898 20 C 5.394573 4.989391 5.194497 4.319437 2.948978 21 O 6.237545 6.137685 6.403461 5.523482 4.151662 22 H 5.912637 5.005076 4.922470 3.832152 2.529088 23 H 5.549380 6.348606 7.019124 6.513078 5.209236 24 H 5.882269 7.547097 8.520785 8.341506 7.170908 25 H 4.721298 7.036798 8.260770 8.502867 7.612194 26 H 2.403921 4.972697 6.300720 6.853738 6.277595 16 17 18 19 20 16 H 0.000000 17 H 2.408474 0.000000 18 H 4.278482 2.497429 0.000000 19 H 4.970379 4.297447 2.480388 0.000000 20 C 2.639163 4.947837 6.251105 5.941093 0.000000 21 O 3.738177 6.108099 7.463917 7.047840 1.222667 22 H 1.904847 4.267594 5.912354 6.037876 1.104770 23 H 5.182054 7.327336 8.103356 7.029414 2.649959 24 H 7.369475 9.282017 9.559645 7.938147 5.006262 25 H 8.135949 9.556656 9.171587 7.082359 6.297405 26 H 7.057650 7.939580 7.085024 4.800599 5.971999 21 22 23 24 25 21 O 0.000000 22 H 1.993974 0.000000 23 H 2.085816 3.725133 0.000000 24 H 4.532593 6.092966 2.450745 0.000000 25 H 6.255230 7.327821 4.303703 2.495275 0.000000 26 H 6.407420 6.808099 4.978639 4.298604 2.479745 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9707480 0.4416373 0.3037419 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3001387882 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000380 -0.002478 -0.000986 Rot= 0.999999 -0.000475 -0.000070 -0.001115 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845675526 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139630 -0.000029960 -0.000085234 2 6 0.000011136 -0.000100533 0.000003053 3 6 -0.000024228 0.000069445 0.000009600 4 6 0.000010618 -0.000057051 -0.000050600 5 6 -0.000009913 -0.000130010 0.000062064 6 6 0.000291012 0.000637002 -0.000056221 7 6 -0.000255886 -0.000659314 -0.000107470 8 6 -0.000175010 0.000400111 0.000149190 9 6 0.000015861 -0.000121576 0.000030798 10 6 0.000001548 -0.000087460 0.000037216 11 1 -0.000010314 0.000043300 -0.000007345 12 6 -0.000000132 -0.000065848 0.000078550 13 6 0.000027532 0.000072330 -0.000036418 14 6 -0.000006432 -0.000047946 -0.000022243 15 6 0.000217461 -0.000041934 0.000071769 16 1 0.000450936 0.000184153 0.000146514 17 1 -0.000022795 -0.000009053 0.000004561 18 1 -0.000003447 -0.000024423 -0.000000055 19 1 -0.000026856 -0.000011301 -0.000028219 20 6 -0.000087604 0.000358495 0.000189445 21 8 0.000180774 -0.000246450 -0.000102278 22 1 -0.000436040 -0.000163262 -0.000273243 23 1 -0.000008753 0.000009374 -0.000023145 24 1 -0.000006084 0.000006241 0.000003502 25 1 0.000000208 -0.000001495 0.000004967 26 1 0.000006037 0.000017166 0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659314 RMS 0.000168727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001138984 RMS 0.000225485 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.09D-04 DEPred=-3.52D-04 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 7.1352D-01 5.7486D-01 Trust test= 8.77D-01 RLast= 1.92D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.01453 0.01623 0.01707 0.01736 Eigenvalues --- 0.01779 0.01833 0.01942 0.01948 0.01968 Eigenvalues --- 0.01979 0.02060 0.02077 0.02114 0.02135 Eigenvalues --- 0.02152 0.02181 0.02196 0.02251 0.02302 Eigenvalues --- 0.02572 0.04216 0.14726 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16065 0.16901 0.21863 0.22002 0.22547 Eigenvalues --- 0.22592 0.23185 0.23567 0.24548 0.24865 Eigenvalues --- 0.25270 0.26778 0.32869 0.33646 0.34992 Eigenvalues --- 0.35121 0.35126 0.35176 0.35200 0.35229 Eigenvalues --- 0.35264 0.35660 0.35736 0.36039 0.37281 Eigenvalues --- 0.38359 0.38969 0.39854 0.40215 0.40380 Eigenvalues --- 0.41665 0.41732 0.44790 0.45799 0.48221 Eigenvalues --- 0.48799 0.48971 0.50300 0.50897 0.78814 Eigenvalues --- 0.893631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.53762839D-05 EMin= 4.83717019D-03 Quartic linear search produced a step of -0.10510. Iteration 1 RMS(Cart)= 0.01653156 RMS(Int)= 0.00007699 Iteration 2 RMS(Cart)= 0.00012624 RMS(Int)= 0.00002301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002301 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70008 0.00000 -0.00001 0.00002 0.00001 2.70009 R2 2.73010 0.00023 0.00002 0.00029 0.00031 2.73042 R3 2.63976 0.00019 -0.00007 0.00028 0.00022 2.63998 R4 2.58568 0.00002 -0.00001 0.00005 0.00004 2.58572 R5 2.05479 -0.00000 -0.00000 -0.00001 -0.00001 2.05478 R6 2.68508 0.00005 -0.00004 0.00015 0.00010 2.68518 R7 2.05303 0.00001 0.00000 0.00001 0.00001 2.05304 R8 2.59603 -0.00003 0.00002 -0.00010 -0.00008 2.59595 R9 2.05391 -0.00000 0.00000 -0.00001 -0.00001 2.05390 R10 2.70498 -0.00005 0.00000 -0.00020 -0.00020 2.70478 R11 2.04069 0.00000 -0.00004 0.00016 0.00012 2.04081 R12 2.70035 -0.00013 0.00015 -0.00081 -0.00066 2.69968 R13 2.70220 -0.00082 0.00023 -0.00083 -0.00060 2.70160 R14 2.79682 -0.00019 -0.00010 0.00006 -0.00005 2.79677 R15 2.73195 -0.00031 0.00007 -0.00037 -0.00031 2.73164 R16 2.71006 -0.00044 0.00006 -0.00037 -0.00031 2.70975 R17 2.63915 0.00004 -0.00009 0.00010 0.00002 2.63916 R18 2.70113 0.00002 0.00002 0.00000 0.00002 2.70114 R19 2.05686 0.00001 0.00000 0.00001 0.00001 2.05687 R20 2.58412 0.00022 -0.00004 0.00023 0.00019 2.58431 R21 2.05469 0.00001 -0.00000 0.00002 0.00002 2.05471 R22 2.68525 0.00016 -0.00003 0.00016 0.00014 2.68539 R23 2.05243 0.00000 -0.00000 0.00001 0.00001 2.05244 R24 2.59365 0.00002 -0.00002 0.00001 -0.00000 2.59364 R25 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05351 R26 2.04497 0.00027 -0.00004 0.00027 0.00022 2.04520 R27 2.31051 0.00016 0.00012 0.00015 0.00027 2.31078 R28 2.08771 0.00029 -0.00016 0.00052 0.00035 2.08807 A1 2.09594 -0.00010 0.00010 -0.00062 -0.00053 2.09542 A2 2.10099 -0.00001 -0.00013 0.00017 0.00004 2.10104 A3 2.08624 0.00011 0.00003 0.00046 0.00049 2.08673 A4 2.10913 0.00001 0.00000 0.00007 0.00007 2.10920 A5 2.06352 -0.00000 -0.00001 0.00002 0.00001 2.06353 A6 2.11054 -0.00001 0.00000 -0.00009 -0.00008 2.11045 A7 2.08471 0.00004 -0.00006 0.00028 0.00022 2.08493 A8 2.10447 -0.00002 0.00003 -0.00013 -0.00010 2.10437 A9 2.09400 -0.00002 0.00004 -0.00015 -0.00011 2.09389 A10 2.12075 0.00002 0.00005 -0.00015 -0.00010 2.12064 A11 2.08180 -0.00002 -0.00001 -0.00002 -0.00003 2.08177 A12 2.08064 -0.00000 -0.00004 0.00017 0.00014 2.08077 A13 2.11347 -0.00005 0.00005 -0.00026 -0.00022 2.11325 A14 2.10140 0.00005 -0.00000 0.00043 0.00043 2.10183 A15 2.06827 -0.00000 -0.00004 -0.00017 -0.00020 2.06807 A16 2.04237 0.00008 -0.00013 0.00070 0.00057 2.04293 A17 2.08007 -0.00033 0.00009 -0.00065 -0.00058 2.07949 A18 2.16061 0.00025 0.00005 0.00004 0.00010 2.16071 A19 2.09863 0.00017 -0.00012 0.00084 0.00068 2.09931 A20 2.11898 0.00097 0.00005 0.00046 0.00053 2.11951 A21 2.06463 -0.00114 0.00005 -0.00104 -0.00097 2.06365 A22 2.08130 0.00041 0.00004 0.00073 0.00074 2.08204 A23 2.17194 -0.00097 0.00017 -0.00207 -0.00188 2.17007 A24 2.02977 0.00056 -0.00020 0.00131 0.00112 2.03088 A25 2.08378 -0.00023 0.00006 -0.00048 -0.00044 2.08334 A26 2.09944 -0.00024 0.00013 -0.00065 -0.00052 2.09892 A27 2.09993 0.00047 -0.00019 0.00114 0.00098 2.10091 A28 2.13504 -0.00011 0.00002 -0.00008 -0.00007 2.13496 A29 2.07458 0.00007 0.00001 0.00005 0.00007 2.07464 A30 2.07353 0.00004 -0.00003 0.00005 0.00003 2.07356 A31 2.11314 -0.00011 0.00002 -0.00018 -0.00016 2.11297 A32 2.06085 0.00010 -0.00001 0.00037 0.00037 2.06122 A33 2.10917 0.00002 -0.00001 -0.00019 -0.00019 2.10898 A34 2.08133 0.00011 -0.00007 0.00060 0.00053 2.08186 A35 2.10760 -0.00005 0.00004 -0.00029 -0.00025 2.10735 A36 2.09419 -0.00005 0.00004 -0.00029 -0.00025 2.09393 A37 2.11748 -0.00011 0.00005 -0.00036 -0.00030 2.11718 A38 2.08404 0.00003 -0.00002 -0.00005 -0.00007 2.08397 A39 2.08161 0.00008 -0.00003 0.00042 0.00039 2.08200 A40 2.12457 -0.00020 0.00011 -0.00049 -0.00039 2.12418 A41 2.10242 -0.00029 0.00010 -0.00131 -0.00122 2.10121 A42 2.05588 0.00050 -0.00019 0.00193 0.00174 2.05762 A43 2.22305 0.00045 0.00012 0.00106 0.00134 2.22438 A44 2.00341 -0.00063 0.00014 -0.00164 -0.00134 2.00206 A45 2.05622 0.00019 -0.00042 0.00047 0.00020 2.05642 D1 -0.00057 -0.00000 0.00005 0.00053 0.00058 0.00001 D2 -3.14091 -0.00001 -0.00012 -0.00047 -0.00059 -3.14150 D3 -3.13641 -0.00004 -0.00011 -0.00166 -0.00176 -3.13817 D4 0.00644 -0.00005 -0.00028 -0.00266 -0.00294 0.00351 D5 -0.00298 0.00005 0.00015 0.00273 0.00289 -0.00009 D6 -3.12726 -0.00008 -0.00104 -0.00278 -0.00382 -3.13107 D7 3.13291 0.00008 0.00031 0.00490 0.00521 3.13812 D8 0.00863 -0.00004 -0.00089 -0.00061 -0.00149 0.00713 D9 -3.12626 -0.00002 -0.00116 -0.00471 -0.00587 -3.13213 D10 0.00557 0.00002 -0.00027 -0.00274 -0.00301 0.00256 D11 0.02106 -0.00005 -0.00132 -0.00688 -0.00820 0.01286 D12 -3.13029 -0.00001 -0.00043 -0.00491 -0.00534 -3.13563 D13 0.00303 -0.00004 -0.00019 -0.00233 -0.00252 0.00050 D14 -3.13959 -0.00001 -0.00013 -0.00089 -0.00102 -3.14062 D15 -3.13986 -0.00003 -0.00001 -0.00130 -0.00131 -3.14117 D16 0.00071 0.00000 0.00004 0.00014 0.00018 0.00089 D17 -0.00186 0.00003 0.00012 0.00077 0.00089 -0.00097 D18 -3.14097 0.00003 0.00002 0.00043 0.00045 -3.14052 D19 3.14076 -0.00000 0.00006 -0.00066 -0.00060 3.14016 D20 0.00164 -0.00001 -0.00003 -0.00101 -0.00104 0.00060 D21 -0.00186 0.00002 0.00009 0.00267 0.00276 0.00090 D22 -3.13284 0.00001 -0.00039 0.00246 0.00207 -3.13077 D23 3.13725 0.00002 0.00019 0.00301 0.00320 3.14045 D24 0.00627 0.00001 -0.00029 0.00280 0.00251 0.00879 D25 0.00417 -0.00006 -0.00022 -0.00431 -0.00453 -0.00036 D26 3.12757 0.00007 0.00103 0.00147 0.00251 3.13008 D27 3.13535 -0.00005 0.00025 -0.00410 -0.00385 3.13150 D28 -0.02444 0.00008 0.00150 0.00168 0.00319 -0.02125 D29 -0.04688 0.00017 0.00353 0.01313 0.01666 -0.03022 D30 3.04712 0.00011 0.00314 0.01971 0.02285 3.06996 D31 3.11327 0.00003 0.00225 0.00721 0.00947 3.12274 D32 -0.07591 -0.00003 0.00186 0.01380 0.01566 -0.06026 D33 0.05579 -0.00019 -0.00400 -0.01819 -0.02219 0.03360 D34 -3.06514 -0.00013 -0.00456 -0.01641 -0.02097 -3.08611 D35 -3.03967 -0.00019 -0.00361 -0.02461 -0.02823 -3.06790 D36 0.12259 -0.00013 -0.00417 -0.02283 -0.02701 0.09558 D37 0.20944 0.00025 -0.00000 0.00000 -0.00000 0.20944 D38 -2.89686 -0.00021 -0.01105 0.00366 -0.00739 -2.90425 D39 -2.97885 0.00022 -0.00040 0.00651 0.00611 -2.97274 D40 0.19804 -0.00023 -0.01145 0.01017 -0.00128 0.19676 D41 -0.02654 0.00011 0.00182 0.01086 0.01267 -0.01387 D42 3.12359 0.00011 0.00128 0.00929 0.01056 3.13415 D43 3.09605 0.00004 0.00233 0.00919 0.01151 3.10756 D44 -0.03701 0.00003 0.00179 0.00761 0.00941 -0.02761 D45 -3.12839 -0.00009 -0.00106 -0.00733 -0.00838 -3.13678 D46 0.04068 -0.00014 -0.00228 -0.01306 -0.01534 0.02534 D47 0.03331 -0.00003 -0.00160 -0.00559 -0.00720 0.02612 D48 -3.08080 -0.00008 -0.00283 -0.01133 -0.01415 -3.09495 D49 -0.01203 0.00001 0.00085 0.00172 0.00257 -0.00947 D50 3.13932 -0.00003 -0.00004 -0.00025 -0.00029 3.13903 D51 3.12102 0.00001 0.00139 0.00329 0.00467 3.12569 D52 -0.01081 -0.00003 0.00050 0.00132 0.00181 -0.00900 D53 0.01599 -0.00003 -0.00078 -0.00440 -0.00518 0.01080 D54 -3.13399 -0.00002 -0.00033 -0.00273 -0.00306 -3.13705 D55 -3.11699 -0.00003 -0.00133 -0.00598 -0.00731 -3.12430 D56 0.01622 -0.00002 -0.00088 -0.00431 -0.00518 0.01104 D57 0.01076 -0.00000 -0.00051 -0.00126 -0.00177 0.00899 D58 3.13965 -0.00000 0.00007 0.00029 0.00036 3.14002 D59 -3.12222 -0.00001 -0.00097 -0.00298 -0.00395 -3.12618 D60 0.00667 -0.00001 -0.00039 -0.00143 -0.00182 0.00485 D61 -0.01511 0.00001 0.00073 0.00343 0.00416 -0.01095 D62 3.11566 0.00002 0.00120 0.00512 0.00632 3.12198 D63 3.13908 0.00001 0.00015 0.00189 0.00204 3.14112 D64 -0.01333 0.00002 0.00062 0.00358 0.00420 -0.00914 D65 -0.00799 0.00002 0.00037 0.00020 0.00057 -0.00742 D66 3.10682 0.00006 0.00157 0.00574 0.00731 3.11414 D67 -3.13877 0.00001 -0.00009 -0.00149 -0.00158 -3.14036 D68 -0.02396 0.00005 0.00110 0.00405 0.00516 -0.01880 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.084331 0.001800 NO RMS Displacement 0.016538 0.001200 NO Predicted change in Energy=-2.392146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000543 -0.000878 0.001045 2 6 0 -0.000859 -0.004576 1.429867 3 6 0 1.173634 0.007184 2.131779 4 6 0 2.408042 0.023893 1.428202 5 6 0 2.451731 0.027419 0.055183 6 6 0 1.250093 0.015436 -0.722355 7 6 0 1.227538 0.031996 -2.150692 8 6 0 -0.017431 -0.004928 -2.852486 9 6 0 -1.252531 -0.016795 -2.101542 10 6 0 -1.205532 -0.008851 -0.705771 11 1 0 -2.141049 -0.015458 -0.149458 12 6 0 -2.509127 -0.044403 -2.782233 13 6 0 -2.571324 -0.072752 -4.148083 14 6 0 -1.364748 -0.085826 -4.898666 15 6 0 -0.139807 -0.057729 -4.280217 16 1 0 0.743508 -0.095810 -4.904408 17 1 0 -1.411745 -0.126913 -5.983544 18 1 0 -3.529018 -0.095125 -4.659890 19 1 0 -3.416277 -0.048244 -2.182823 20 6 0 2.474088 0.139448 -2.941221 21 8 0 3.622555 0.021463 -2.538266 22 1 0 2.324343 0.378213 -4.009630 23 1 0 3.399880 0.030125 -0.461828 24 1 0 3.339217 0.032190 1.988690 25 1 0 1.168154 0.003399 3.218181 26 1 0 -0.958904 -0.017058 1.943982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428827 0.000000 3 C 2.432855 1.368303 0.000000 4 C 2.799762 2.409069 1.420937 0.000000 5 C 2.453034 2.811757 2.438481 1.373718 0.000000 6 C 1.444875 2.489446 2.855170 2.442502 1.431308 7 C 2.477748 3.785591 4.282882 3.768572 2.522807 8 C 2.853584 4.282385 5.124616 4.920167 3.814754 9 C 2.447162 3.746690 4.879330 5.085326 4.286604 10 C 1.397015 2.451980 3.703023 4.196764 3.735764 11 H 2.145840 2.659849 4.023889 4.815058 4.597536 12 C 3.747202 4.902528 6.141083 6.473869 5.715435 13 C 4.881531 6.142105 7.312165 7.476521 6.550462 14 C 5.086791 6.474343 7.475238 7.367173 6.254515 15 C 4.283904 5.712022 6.545460 6.251740 5.051635 16 H 4.962469 6.378515 7.050075 6.548813 5.246976 17 H 6.150015 7.547465 8.518254 8.339514 7.170530 18 H 5.846651 7.038554 8.261487 8.504570 7.616842 19 H 4.054475 4.971772 6.299694 6.853276 6.280757 20 C 3.847131 5.025188 5.238702 4.371450 2.998581 21 O 4.424414 5.373629 5.273210 4.148243 2.845496 22 H 4.651271 5.928003 6.259289 5.450006 4.081911 23 H 3.431922 3.891624 3.418113 2.134478 1.079952 24 H 3.886621 3.386701 2.170449 1.086878 2.127464 25 H 3.422840 2.136521 1.086423 2.177560 3.413605 26 H 2.166500 1.087345 2.140928 3.406468 3.898970 6 7 8 9 10 6 C 0.000000 7 C 1.428611 0.000000 8 C 2.478808 1.429624 0.000000 9 C 2.857678 2.481036 1.445521 0.000000 10 C 2.455801 2.830070 2.453566 1.396585 0.000000 11 H 3.439333 3.918490 3.437474 2.144784 1.088449 12 C 4.287005 3.790428 2.492999 1.429383 2.452003 13 C 5.132895 4.293238 2.864531 2.435297 3.703914 14 C 4.928409 3.779575 2.451256 2.800225 4.196623 15 C 3.820413 2.532304 1.433939 2.446723 3.730258 16 H 4.214092 2.798852 2.190359 3.441871 4.629781 17 H 5.897945 4.656375 3.429653 3.886826 5.283120 18 H 6.193246 5.379318 3.950454 3.425444 4.587056 19 H 4.889993 4.644620 3.464460 2.165501 2.659065 20 C 2.537106 1.479989 2.497275 3.823239 4.307996 21 O 2.987665 2.426197 3.653618 4.894758 5.164240 22 H 3.477326 2.185978 2.640016 4.073188 4.850291 23 H 2.165565 2.751605 4.170670 4.933132 4.612032 24 H 3.422643 4.646899 5.891133 6.149516 5.283611 25 H 3.941407 5.369278 6.185361 5.844620 4.586059 26 H 3.462669 4.642121 4.888008 4.056166 2.661218 11 12 13 14 15 11 H 0.000000 12 C 2.658537 0.000000 13 C 4.022116 1.367559 0.000000 14 C 4.812751 2.406368 1.421046 0.000000 15 C 4.590199 2.803179 2.435151 1.372497 0.000000 16 H 5.562075 3.884058 3.400099 2.108288 1.082271 17 H 5.880550 3.385181 2.171745 1.086673 2.126955 18 H 4.719830 2.137369 1.086105 2.177422 3.410616 19 H 2.400386 1.087304 2.139344 3.403820 3.890297 20 C 5.396056 4.989139 5.192083 4.314974 2.943508 21 O 6.239142 6.136887 6.400353 5.518712 4.146810 22 H 5.915710 5.004752 4.918343 3.822971 2.517002 23 H 5.549914 6.348716 7.018143 6.511578 5.207417 24 H 5.882794 7.547894 8.520885 8.341276 7.170139 25 H 4.721459 7.037731 8.261437 8.503338 7.611865 26 H 2.404155 4.974037 6.302083 6.855017 6.277996 16 17 18 19 20 16 H 0.000000 17 H 2.410523 0.000000 18 H 4.279518 2.497182 0.000000 19 H 4.971228 4.297653 2.480074 0.000000 20 C 2.627614 4.942305 6.248690 5.941952 0.000000 21 O 3.728443 6.102142 7.460554 7.048146 1.222812 22 H 1.877329 4.255566 5.908360 6.039355 1.104957 23 H 5.177711 7.325691 8.102409 7.030502 2.648854 24 H 7.366743 9.281890 9.559941 7.940069 5.006393 25 H 8.134287 9.557438 9.172630 7.084527 6.297794 26 H 7.057256 7.941209 7.086797 4.803142 5.972866 21 22 23 24 25 21 O 0.000000 22 H 1.994376 0.000000 23 H 2.088361 3.723552 0.000000 24 H 4.535828 6.093402 2.451270 0.000000 25 H 6.257883 7.329292 4.303927 2.495194 0.000000 26 H 6.409508 6.810392 4.978870 4.298635 2.479592 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9706640 0.4417537 0.3037211 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3270380016 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000228 0.003243 0.000172 Rot= 0.999998 0.000868 -0.000033 0.001541 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845687900 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030355 0.000068168 -0.000012612 2 6 -0.000004888 0.000009563 0.000000608 3 6 -0.000005590 -0.000030738 -0.000004707 4 6 0.000016864 0.000031648 -0.000026431 5 6 -0.000025490 0.000021143 0.000030136 6 6 0.000012263 -0.000280713 -0.000007432 7 6 0.000146437 -0.000033287 -0.000002424 8 6 0.000022617 0.000057565 -0.000046203 9 6 0.000008951 0.000016337 0.000033684 10 6 0.000049666 -0.000021616 -0.000003176 11 1 0.000001187 0.000016949 0.000002843 12 6 0.000001826 0.000021215 -0.000004440 13 6 0.000001221 -0.000024293 0.000041672 14 6 0.000094509 0.000020471 0.000013006 15 6 -0.000133369 -0.000047696 -0.000109696 16 1 -0.000128284 -0.000073636 -0.000018668 17 1 -0.000012427 -0.000004449 0.000004467 18 1 -0.000007252 -0.000004625 0.000000888 19 1 -0.000005611 0.000008303 -0.000013429 20 6 0.000114356 0.000395797 -0.000073783 21 8 -0.000209141 -0.000070565 0.000059724 22 1 0.000088010 -0.000107846 0.000107418 23 1 0.000002635 0.000039047 0.000015833 24 1 -0.000002957 -0.000033790 0.000003128 25 1 0.000002212 0.000005176 0.000001218 26 1 0.000002610 0.000021872 0.000008375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395797 RMS 0.000076139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343582 RMS 0.000075042 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.24D-05 DEPred=-2.39D-05 R= 5.17D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 9.6679D-01 2.2017D-01 Trust test= 5.17D-01 RLast= 7.34D-02 DXMaxT set to 5.75D-01 ITU= 1 1 0 Eigenvalues --- 0.00700 0.01456 0.01619 0.01712 0.01744 Eigenvalues --- 0.01778 0.01825 0.01938 0.01949 0.01967 Eigenvalues --- 0.01987 0.02062 0.02080 0.02113 0.02135 Eigenvalues --- 0.02154 0.02182 0.02200 0.02246 0.02304 Eigenvalues --- 0.02597 0.04375 0.14727 0.15991 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16066 0.16866 0.21868 0.22001 0.22564 Eigenvalues --- 0.22590 0.23270 0.23569 0.24557 0.24801 Eigenvalues --- 0.25386 0.26677 0.32860 0.33662 0.34992 Eigenvalues --- 0.35121 0.35126 0.35176 0.35200 0.35229 Eigenvalues --- 0.35264 0.35619 0.35709 0.36033 0.37283 Eigenvalues --- 0.38379 0.38976 0.39924 0.40215 0.40382 Eigenvalues --- 0.41665 0.41733 0.44789 0.45828 0.48284 Eigenvalues --- 0.48755 0.48997 0.50304 0.51098 0.80219 Eigenvalues --- 0.895801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.54643708D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64319 0.35681 Iteration 1 RMS(Cart)= 0.00620847 RMS(Int)= 0.00001005 Iteration 2 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70009 0.00001 -0.00000 0.00001 0.00001 2.70010 R2 2.73042 -0.00004 -0.00011 0.00012 0.00000 2.73042 R3 2.63998 -0.00011 -0.00008 -0.00003 -0.00011 2.63986 R4 2.58572 -0.00002 -0.00002 0.00001 -0.00001 2.58571 R5 2.05478 0.00000 0.00000 -0.00000 0.00000 2.05478 R6 2.68518 -0.00001 -0.00004 0.00002 -0.00002 2.68516 R7 2.05304 0.00000 -0.00000 0.00001 0.00000 2.05304 R8 2.59595 -0.00002 0.00003 -0.00006 -0.00003 2.59592 R9 2.05390 -0.00000 0.00000 -0.00001 -0.00000 2.05390 R10 2.70478 0.00002 0.00007 -0.00005 0.00002 2.70480 R11 2.04081 -0.00001 -0.00004 0.00001 -0.00003 2.04078 R12 2.69968 0.00005 0.00024 -0.00008 0.00016 2.69984 R13 2.70160 0.00025 0.00022 -0.00008 0.00014 2.70174 R14 2.79677 -0.00004 0.00002 -0.00027 -0.00025 2.79652 R15 2.73164 0.00009 0.00011 -0.00007 0.00005 2.73169 R16 2.70975 0.00016 0.00011 -0.00003 0.00009 2.70984 R17 2.63916 -0.00004 -0.00001 -0.00005 -0.00006 2.63910 R18 2.70114 -0.00001 -0.00001 0.00001 0.00001 2.70115 R19 2.05687 0.00000 -0.00000 0.00001 0.00001 2.05687 R20 2.58431 -0.00007 -0.00007 0.00003 -0.00004 2.58427 R21 2.05471 -0.00000 -0.00001 0.00000 -0.00001 2.05470 R22 2.68539 -0.00003 -0.00005 0.00007 0.00002 2.68541 R23 2.05244 0.00001 -0.00000 0.00002 0.00001 2.05245 R24 2.59364 -0.00008 0.00000 -0.00010 -0.00010 2.59355 R25 2.05351 -0.00000 0.00000 -0.00001 -0.00001 2.05351 R26 2.04520 -0.00009 -0.00008 0.00005 -0.00003 2.04517 R27 2.31078 -0.00017 -0.00010 -0.00002 -0.00012 2.31066 R28 2.08807 -0.00014 -0.00013 -0.00011 -0.00024 2.08783 A1 2.09542 0.00003 0.00019 -0.00007 0.00012 2.09554 A2 2.10104 -0.00002 -0.00002 -0.00005 -0.00007 2.10096 A3 2.08673 -0.00001 -0.00018 0.00012 -0.00005 2.08668 A4 2.10920 -0.00000 -0.00003 0.00001 -0.00002 2.10918 A5 2.06353 0.00001 -0.00000 0.00003 0.00003 2.06356 A6 2.11045 -0.00001 0.00003 -0.00004 -0.00001 2.11044 A7 2.08493 -0.00001 -0.00008 0.00002 -0.00006 2.08487 A8 2.10437 0.00001 0.00004 0.00000 0.00004 2.10441 A9 2.09389 0.00000 0.00004 -0.00002 0.00002 2.09391 A10 2.12064 -0.00000 0.00004 0.00000 0.00004 2.12068 A11 2.08177 -0.00000 0.00001 -0.00003 -0.00002 2.08175 A12 2.08077 0.00001 -0.00005 0.00003 -0.00002 2.08075 A13 2.11325 0.00003 0.00008 0.00000 0.00008 2.11333 A14 2.10183 -0.00003 -0.00015 0.00002 -0.00014 2.10169 A15 2.06807 0.00000 0.00007 -0.00002 0.00006 2.06813 A16 2.04293 -0.00004 -0.00020 0.00004 -0.00016 2.04277 A17 2.07949 0.00006 0.00021 -0.00018 0.00003 2.07952 A18 2.16071 -0.00002 -0.00004 0.00015 0.00011 2.16082 A19 2.09931 -0.00003 -0.00024 0.00008 -0.00015 2.09916 A20 2.11951 -0.00031 -0.00019 0.00010 -0.00010 2.11941 A21 2.06365 0.00034 0.00035 -0.00022 0.00012 2.06378 A22 2.08204 -0.00014 -0.00026 0.00010 -0.00015 2.08189 A23 2.17007 0.00028 0.00067 -0.00035 0.00031 2.17038 A24 2.03088 -0.00015 -0.00040 0.00021 -0.00019 2.03070 A25 2.08334 0.00008 0.00016 -0.00007 0.00009 2.08343 A26 2.09892 0.00005 0.00019 -0.00012 0.00007 2.09899 A27 2.10091 -0.00013 -0.00035 0.00019 -0.00017 2.10074 A28 2.13496 0.00004 0.00003 -0.00002 0.00001 2.13497 A29 2.07464 -0.00002 -0.00002 0.00004 0.00002 2.07466 A30 2.07356 -0.00002 -0.00001 -0.00002 -0.00003 2.07353 A31 2.11297 0.00002 0.00006 -0.00008 -0.00002 2.11296 A32 2.06122 0.00000 -0.00013 0.00020 0.00007 2.06129 A33 2.10898 -0.00003 0.00007 -0.00013 -0.00006 2.10892 A34 2.08186 -0.00001 -0.00019 0.00014 -0.00005 2.08181 A35 2.10735 -0.00000 0.00009 -0.00009 0.00001 2.10735 A36 2.09393 0.00001 0.00009 -0.00005 0.00004 2.09397 A37 2.11718 0.00002 0.00011 -0.00007 0.00004 2.11722 A38 2.08397 -0.00002 0.00003 -0.00008 -0.00005 2.08392 A39 2.08200 0.00000 -0.00014 0.00015 0.00001 2.08201 A40 2.12418 0.00005 0.00014 -0.00009 0.00005 2.12424 A41 2.10121 0.00007 0.00043 -0.00030 0.00014 2.10134 A42 2.05762 -0.00012 -0.00062 0.00039 -0.00024 2.05738 A43 2.22438 -0.00026 -0.00048 -0.00017 -0.00064 2.22374 A44 2.00206 0.00021 0.00048 -0.00016 0.00032 2.00238 A45 2.05642 0.00006 -0.00007 0.00040 0.00033 2.05675 D1 0.00001 -0.00001 -0.00021 -0.00048 -0.00069 -0.00068 D2 -3.14150 -0.00001 0.00021 -0.00058 -0.00036 3.14132 D3 -3.13817 -0.00001 0.00063 -0.00106 -0.00043 -3.13860 D4 0.00351 -0.00000 0.00105 -0.00116 -0.00011 0.00340 D5 -0.00009 -0.00002 -0.00103 0.00026 -0.00077 -0.00086 D6 -3.13107 0.00003 0.00136 -0.00032 0.00104 -3.13003 D7 3.13812 -0.00003 -0.00186 0.00084 -0.00102 3.13709 D8 0.00713 0.00003 0.00053 0.00026 0.00079 0.00792 D9 -3.13213 0.00002 0.00209 0.00048 0.00257 -3.12955 D10 0.00256 0.00000 0.00107 0.00075 0.00182 0.00439 D11 0.01286 0.00002 0.00293 -0.00010 0.00282 0.01569 D12 -3.13563 0.00001 0.00191 0.00017 0.00208 -3.13356 D13 0.00050 0.00002 0.00090 0.00016 0.00106 0.00156 D14 -3.14062 0.00001 0.00037 0.00015 0.00052 -3.14010 D15 -3.14117 0.00002 0.00047 0.00025 0.00072 -3.14045 D16 0.00089 0.00001 -0.00007 0.00025 0.00019 0.00108 D17 -0.00097 -0.00001 -0.00032 0.00040 0.00008 -0.00089 D18 -3.14052 -0.00000 -0.00016 0.00040 0.00024 -3.14028 D19 3.14016 0.00001 0.00021 0.00040 0.00061 3.14077 D20 0.00060 0.00001 0.00037 0.00040 0.00077 0.00138 D21 0.00090 -0.00002 -0.00098 -0.00062 -0.00160 -0.00070 D22 -3.13077 -0.00002 -0.00074 -0.00077 -0.00151 -3.13228 D23 3.14045 -0.00003 -0.00114 -0.00062 -0.00176 3.13869 D24 0.00879 -0.00003 -0.00090 -0.00078 -0.00168 0.00711 D25 -0.00036 0.00004 0.00162 0.00028 0.00189 0.00154 D26 3.13008 -0.00002 -0.00089 0.00089 -0.00001 3.13007 D27 3.13150 0.00004 0.00137 0.00043 0.00181 3.13330 D28 -0.02125 -0.00002 -0.00114 0.00104 -0.00010 -0.02135 D29 -0.03022 -0.00008 -0.00594 0.00041 -0.00554 -0.03576 D30 3.06996 -0.00008 -0.00815 -0.00077 -0.00893 3.06104 D31 3.12274 -0.00002 -0.00338 -0.00021 -0.00359 3.11915 D32 -0.06026 -0.00002 -0.00559 -0.00139 -0.00698 -0.06724 D33 0.03360 0.00007 0.00792 -0.00120 0.00672 0.04031 D34 -3.08611 0.00009 0.00748 0.00072 0.00821 -3.07790 D35 -3.06790 0.00009 0.01007 -0.00007 0.01000 -3.05789 D36 0.09558 0.00011 0.00964 0.00186 0.01150 0.10708 D37 0.20944 0.00007 0.00000 0.00000 -0.00000 0.20944 D38 -2.90425 -0.00007 0.00264 -0.00302 -0.00039 -2.90463 D39 -2.97274 0.00005 -0.00218 -0.00115 -0.00333 -2.97607 D40 0.19676 -0.00008 0.00046 -0.00417 -0.00371 0.19305 D41 -0.01387 -0.00002 -0.00452 0.00136 -0.00317 -0.01703 D42 3.13415 -0.00002 -0.00377 0.00139 -0.00238 3.13177 D43 3.10756 -0.00004 -0.00411 -0.00043 -0.00453 3.10302 D44 -0.02761 -0.00003 -0.00336 -0.00040 -0.00375 -0.03136 D45 -3.13678 0.00000 0.00299 -0.00177 0.00122 -3.13556 D46 0.02534 0.00003 0.00547 -0.00172 0.00376 0.02910 D47 0.02612 0.00002 0.00257 0.00010 0.00267 0.02879 D48 -3.09495 0.00005 0.00505 0.00016 0.00521 -3.08974 D49 -0.00947 -0.00002 -0.00092 -0.00071 -0.00163 -0.01109 D50 3.13903 -0.00001 0.00010 -0.00098 -0.00088 3.13815 D51 3.12569 -0.00003 -0.00167 -0.00074 -0.00241 3.12328 D52 -0.00900 -0.00001 -0.00065 -0.00101 -0.00166 -0.01066 D53 0.01080 0.00002 0.00185 0.00046 0.00231 0.01311 D54 -3.13705 0.00001 0.00109 0.00012 0.00121 -3.13583 D55 -3.12430 0.00003 0.00261 0.00049 0.00310 -3.12120 D56 0.01104 0.00002 0.00185 0.00015 0.00200 0.01304 D57 0.00899 -0.00000 0.00063 -0.00021 0.00042 0.00941 D58 3.14002 -0.00001 -0.00013 -0.00048 -0.00060 3.13941 D59 -3.12618 0.00001 0.00141 0.00014 0.00155 -3.12463 D60 0.00485 0.00000 0.00065 -0.00013 0.00052 0.00537 D61 -0.01095 -0.00001 -0.00148 -0.00009 -0.00158 -0.01253 D62 3.12198 -0.00002 -0.00225 -0.00028 -0.00253 3.11944 D63 3.14112 0.00000 -0.00073 0.00017 -0.00056 3.14056 D64 -0.00914 -0.00001 -0.00150 -0.00002 -0.00151 -0.01065 D65 -0.00742 -0.00000 -0.00020 0.00015 -0.00006 -0.00748 D66 3.11414 -0.00003 -0.00261 0.00008 -0.00253 3.11161 D67 -3.14036 0.00000 0.00056 0.00033 0.00090 -3.13946 D68 -0.01880 -0.00002 -0.00184 0.00027 -0.00157 -0.02037 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.033308 0.001800 NO RMS Displacement 0.006208 0.001200 NO Predicted change in Energy=-3.774016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000354 0.000434 0.000787 2 6 0 -0.000848 -0.004747 1.429607 3 6 0 1.173601 0.002881 2.131641 4 6 0 2.408057 0.018050 1.428137 5 6 0 2.451850 0.024235 0.055147 6 6 0 1.250315 0.014734 -0.722604 7 6 0 1.227833 0.034124 -2.150990 8 6 0 -0.017135 -0.004877 -2.852827 9 6 0 -1.252237 -0.013254 -2.101792 10 6 0 -1.205275 -0.003838 -0.706060 11 1 0 -2.140850 -0.006979 -0.149809 12 6 0 -2.508965 -0.039906 -2.782284 13 6 0 -2.571331 -0.073304 -4.147988 14 6 0 -1.364796 -0.093190 -4.898511 15 6 0 -0.139801 -0.064855 -4.280296 16 1 0 0.743205 -0.110737 -4.904375 17 1 0 -1.411963 -0.140692 -5.983116 18 1 0 -3.529115 -0.095486 -4.659648 19 1 0 -3.416101 -0.039934 -2.182843 20 6 0 2.473757 0.150930 -2.940927 21 8 0 3.622518 0.039089 -2.537246 22 1 0 2.323125 0.390584 -4.008884 23 1 0 3.400095 0.027119 -0.461651 24 1 0 3.339221 0.022835 1.988682 25 1 0 1.168049 -0.002501 3.218038 26 1 0 -0.958967 -0.015297 1.943627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428830 0.000000 3 C 2.432841 1.368298 0.000000 4 C 2.799657 2.409013 1.420925 0.000000 5 C 2.452922 2.811709 2.438484 1.373702 0.000000 6 C 1.444877 2.489538 2.855300 2.442553 1.431319 7 C 2.477846 3.785743 4.283089 3.768732 2.522966 8 C 2.853668 4.282465 5.124728 4.920238 3.814846 9 C 2.447087 3.746575 4.879232 5.085187 4.286497 10 C 1.396956 2.451881 3.702924 4.196599 3.735611 11 H 2.145800 2.659731 4.023766 4.814883 4.597377 12 C 3.747031 4.902236 6.140829 6.473647 5.715314 13 C 4.881362 6.141796 7.311913 7.476351 6.550436 14 C 5.086609 6.474045 7.475007 7.367039 6.254543 15 C 4.283851 5.711910 6.545422 6.251773 5.051798 16 H 4.962444 6.378415 7.050083 6.548971 5.247337 17 H 6.149768 7.547065 8.517924 8.339330 7.170556 18 H 5.846453 7.038178 8.261164 8.504354 7.616796 19 H 4.054282 4.971418 6.299363 6.852981 6.280571 20 C 3.846759 5.024886 5.238633 4.371578 2.998832 21 O 4.423607 5.372767 5.272287 4.147243 2.844501 22 H 4.650616 5.927421 6.259214 5.450430 4.082539 23 H 3.431853 3.891566 3.418044 2.134367 1.079934 24 H 3.886514 3.386648 2.170426 1.086877 2.127437 25 H 3.422847 2.136542 1.086425 2.177564 3.413611 26 H 2.166521 1.087345 2.140917 3.406419 3.898922 6 7 8 9 10 6 C 0.000000 7 C 1.428695 0.000000 8 C 2.478843 1.429700 0.000000 9 C 2.857570 2.481011 1.445545 0.000000 10 C 2.455716 2.830067 2.453627 1.396553 0.000000 11 H 3.439268 3.918475 3.437511 2.144740 1.088451 12 C 4.286893 3.790472 2.493075 1.429386 2.451859 13 C 5.132834 4.293390 2.864619 2.435269 3.703755 14 C 4.928352 3.779789 2.451288 2.800125 4.196436 15 C 3.820462 2.532620 1.433985 2.446643 3.730164 16 H 4.214275 2.799460 2.190473 3.441768 4.629670 17 H 5.897869 4.656637 3.429679 3.886699 5.282875 18 H 6.193175 5.379473 3.950547 3.425430 4.586883 19 H 4.889859 4.644634 3.464545 2.165545 2.658936 20 C 2.536990 1.479855 2.497315 3.822844 4.307419 21 O 2.986782 2.425641 3.653574 4.894446 5.163591 22 H 3.477329 2.185977 2.640014 4.072260 4.849105 23 H 2.165596 2.751843 4.170877 4.933142 4.611955 24 H 3.422670 4.647040 5.891189 6.149372 5.283446 25 H 3.941538 5.369486 6.185473 5.844527 4.585981 26 H 3.462747 4.642244 4.888060 4.056035 2.661135 11 12 13 14 15 11 H 0.000000 12 C 2.658292 0.000000 13 C 4.021835 1.367536 0.000000 14 C 4.812470 2.406321 1.421058 0.000000 15 C 4.590041 2.803142 2.435142 1.372445 0.000000 16 H 5.561874 3.883928 3.399952 2.108082 1.082256 17 H 5.880190 3.385099 2.171720 1.086669 2.126909 18 H 4.719509 2.137357 1.086112 2.177461 3.410616 19 H 2.400121 1.087301 2.139286 3.403753 3.890253 20 C 5.395357 4.988899 5.192321 4.315811 2.944683 21 O 6.238461 6.136886 6.400851 5.519635 4.147779 22 H 5.914186 5.003895 4.918358 3.824426 2.519344 23 H 5.549819 6.348766 7.018341 6.511866 5.207819 24 H 5.882620 7.547671 8.520716 8.341143 7.170173 25 H 4.721359 7.037450 8.261134 8.503052 7.611792 26 H 2.404036 4.973664 6.301655 6.854605 6.277795 16 17 18 19 20 16 H 0.000000 17 H 2.410255 0.000000 18 H 4.279351 2.497187 0.000000 19 H 4.971073 4.297533 2.480004 0.000000 20 C 2.630286 4.943559 6.248936 5.941510 0.000000 21 O 3.730441 6.103470 7.461137 7.047979 1.222751 22 H 1.883978 4.258019 5.908339 6.038086 1.104833 23 H 5.178404 7.326025 8.102603 7.030472 2.649574 24 H 7.366911 9.281706 9.559725 7.939770 5.006644 25 H 8.134236 9.557028 9.172238 7.084162 6.297719 26 H 7.057027 7.940666 7.086278 4.802694 5.972445 21 22 23 24 25 21 O 0.000000 22 H 1.994415 0.000000 23 H 2.087513 3.724894 0.000000 24 H 4.534815 6.094136 2.451093 0.000000 25 H 6.256951 7.329196 4.303837 2.495184 0.000000 26 H 6.408680 6.809497 4.978814 4.298594 2.479614 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9707553 0.4417364 0.3037426 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3372944537 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000082 -0.000992 -0.000039 Rot= 1.000000 -0.000364 0.000007 -0.000621 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845691827 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019866 -0.000002168 -0.000007188 2 6 0.000005300 -0.000003707 0.000003126 3 6 -0.000006059 -0.000000682 -0.000000030 4 6 0.000000997 0.000005924 0.000000574 5 6 -0.000001052 -0.000021208 0.000009558 6 6 0.000025595 0.000016674 -0.000000467 7 6 -0.000015280 -0.000008903 -0.000011439 8 6 -0.000026113 -0.000023909 0.000020445 9 6 0.000000019 0.000012403 -0.000002351 10 6 0.000014224 0.000003045 0.000009748 11 1 0.000002536 0.000000190 0.000002692 12 6 0.000005456 -0.000008414 -0.000001312 13 6 0.000007788 0.000001891 0.000010273 14 6 0.000012419 0.000000500 -0.000005575 15 6 -0.000004560 -0.000011716 -0.000030579 16 1 -0.000000742 0.000004732 0.000011973 17 1 -0.000008797 0.000002039 0.000000632 18 1 -0.000001015 -0.000002981 -0.000000224 19 1 -0.000002381 0.000004319 -0.000005235 20 6 0.000049757 0.000034308 0.000011658 21 8 -0.000022013 -0.000018970 -0.000018121 22 1 -0.000011055 0.000006377 -0.000004788 23 1 -0.000005824 0.000006266 0.000001113 24 1 -0.000000939 -0.000000383 0.000002188 25 1 0.000000484 0.000000166 -0.000000041 26 1 0.000001120 0.000004209 0.000003371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049757 RMS 0.000012282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025422 RMS 0.000007618 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 3 out of 61 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= -3.93D-06 DEPred=-3.77D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 9.6679D-01 8.1998D-02 Trust test= 1.04D+00 RLast= 2.73D-02 DXMaxT set to 5.75D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00654 0.01482 0.01618 0.01714 0.01743 Eigenvalues --- 0.01779 0.01825 0.01936 0.01948 0.01968 Eigenvalues --- 0.01988 0.02058 0.02082 0.02112 0.02135 Eigenvalues --- 0.02153 0.02184 0.02198 0.02243 0.02305 Eigenvalues --- 0.02601 0.04473 0.14729 0.15988 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16029 Eigenvalues --- 0.16056 0.16868 0.21879 0.21998 0.22557 Eigenvalues --- 0.22589 0.23307 0.23568 0.24530 0.24759 Eigenvalues --- 0.25394 0.26648 0.32862 0.33667 0.34992 Eigenvalues --- 0.35121 0.35126 0.35176 0.35200 0.35229 Eigenvalues --- 0.35264 0.35606 0.35725 0.36032 0.37283 Eigenvalues --- 0.38410 0.38975 0.39945 0.40216 0.40384 Eigenvalues --- 0.41663 0.41732 0.44792 0.45805 0.48223 Eigenvalues --- 0.48739 0.48916 0.50305 0.50992 0.80964 Eigenvalues --- 0.894721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.99851130D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96771 -0.00443 0.03672 Iteration 1 RMS(Cart)= 0.00050643 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70010 0.00000 -0.00000 0.00001 0.00001 2.70011 R2 2.73042 0.00002 -0.00001 0.00004 0.00003 2.73045 R3 2.63986 -0.00001 -0.00000 -0.00001 -0.00002 2.63985 R4 2.58571 -0.00001 -0.00000 -0.00001 -0.00001 2.58570 R5 2.05478 0.00000 0.00000 0.00000 0.00000 2.05479 R6 2.68516 -0.00000 -0.00000 0.00001 0.00000 2.68516 R7 2.05304 0.00000 -0.00000 0.00000 0.00000 2.05304 R8 2.59592 0.00001 0.00000 0.00000 0.00001 2.59593 R9 2.05390 0.00000 0.00000 -0.00000 0.00000 2.05390 R10 2.70480 0.00000 0.00001 -0.00001 -0.00000 2.70480 R11 2.04078 -0.00001 -0.00000 -0.00000 -0.00000 2.04078 R12 2.69984 0.00002 0.00002 -0.00001 0.00001 2.69986 R13 2.70174 0.00001 0.00002 -0.00001 0.00001 2.70175 R14 2.79652 0.00002 0.00001 0.00003 0.00004 2.79656 R15 2.73169 -0.00001 0.00001 -0.00004 -0.00003 2.73165 R16 2.70984 0.00002 0.00001 0.00003 0.00004 2.70987 R17 2.63910 0.00000 0.00000 0.00001 0.00001 2.63912 R18 2.70115 -0.00000 -0.00000 -0.00001 -0.00001 2.70114 R19 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R20 2.58427 -0.00000 -0.00001 0.00000 -0.00000 2.58427 R21 2.05470 -0.00000 -0.00000 -0.00000 -0.00000 2.05470 R22 2.68541 -0.00000 -0.00001 0.00001 0.00000 2.68541 R23 2.05245 0.00000 -0.00000 0.00000 0.00000 2.05246 R24 2.59355 -0.00001 0.00000 -0.00002 -0.00002 2.59353 R25 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 R26 2.04517 -0.00001 -0.00001 -0.00001 -0.00001 2.04515 R27 2.31066 -0.00002 -0.00001 -0.00002 -0.00002 2.31064 R28 2.08783 0.00001 -0.00001 0.00003 0.00002 2.08785 A1 2.09554 0.00000 0.00002 -0.00002 -0.00000 2.09554 A2 2.10096 -0.00001 0.00000 -0.00002 -0.00002 2.10095 A3 2.08668 0.00001 -0.00002 0.00004 0.00002 2.08670 A4 2.10918 0.00000 -0.00000 0.00001 0.00001 2.10919 A5 2.06356 0.00000 -0.00000 0.00001 0.00001 2.06358 A6 2.11044 -0.00000 0.00000 -0.00002 -0.00002 2.11042 A7 2.08487 -0.00000 -0.00001 0.00000 -0.00000 2.08486 A8 2.10441 0.00000 0.00000 -0.00000 0.00000 2.10441 A9 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A10 2.12068 0.00000 0.00000 -0.00000 0.00000 2.12068 A11 2.08175 -0.00000 0.00000 -0.00002 -0.00002 2.08173 A12 2.08075 0.00000 -0.00000 0.00002 0.00002 2.08077 A13 2.11333 0.00000 0.00001 0.00000 0.00001 2.11334 A14 2.10169 -0.00000 -0.00001 0.00003 0.00002 2.10170 A15 2.06813 -0.00000 0.00001 -0.00003 -0.00002 2.06810 A16 2.04277 -0.00001 -0.00002 0.00000 -0.00001 2.04276 A17 2.07952 -0.00001 0.00002 -0.00007 -0.00005 2.07948 A18 2.16082 0.00003 -0.00001 0.00006 0.00006 2.16088 A19 2.09916 -0.00000 -0.00002 0.00002 -0.00000 2.09916 A20 2.11941 0.00002 -0.00002 0.00003 0.00002 2.11942 A21 2.06378 -0.00002 0.00003 -0.00004 -0.00001 2.06376 A22 2.08189 0.00001 -0.00002 0.00004 0.00002 2.08191 A23 2.17038 -0.00002 0.00006 -0.00013 -0.00007 2.17031 A24 2.03070 0.00001 -0.00004 0.00009 0.00005 2.03075 A25 2.08343 -0.00000 0.00001 -0.00004 -0.00002 2.08341 A26 2.09899 -0.00001 0.00002 -0.00006 -0.00004 2.09895 A27 2.10074 0.00001 -0.00003 0.00010 0.00007 2.10080 A28 2.13497 0.00000 0.00000 0.00000 0.00000 2.13498 A29 2.07466 -0.00001 -0.00000 -0.00002 -0.00002 2.07464 A30 2.07353 0.00000 -0.00000 0.00002 0.00002 2.07355 A31 2.11296 0.00000 0.00001 -0.00001 -0.00000 2.11295 A32 2.06129 0.00001 -0.00002 0.00006 0.00004 2.06133 A33 2.10892 -0.00001 0.00001 -0.00005 -0.00004 2.10888 A34 2.08181 0.00001 -0.00002 0.00006 0.00005 2.08185 A35 2.10735 -0.00000 0.00001 -0.00003 -0.00002 2.10733 A36 2.09397 -0.00001 0.00001 -0.00003 -0.00003 2.09395 A37 2.11722 -0.00001 0.00001 -0.00005 -0.00004 2.11718 A38 2.08392 -0.00000 0.00000 -0.00003 -0.00003 2.08389 A39 2.08201 0.00001 -0.00001 0.00009 0.00007 2.08208 A40 2.12424 -0.00000 0.00001 -0.00003 -0.00002 2.12422 A41 2.10134 -0.00001 0.00004 -0.00011 -0.00007 2.10128 A42 2.05738 0.00001 -0.00006 0.00014 0.00008 2.05747 A43 2.22374 0.00002 -0.00003 0.00004 0.00002 2.22376 A44 2.00238 -0.00002 0.00004 -0.00014 -0.00010 2.00228 A45 2.05675 0.00000 -0.00002 0.00010 0.00008 2.05683 D1 -0.00068 -0.00000 0.00000 -0.00011 -0.00011 -0.00079 D2 3.14132 -0.00000 0.00003 -0.00019 -0.00016 3.14117 D3 -3.13860 0.00000 0.00008 -0.00015 -0.00007 -3.13867 D4 0.00340 -0.00000 0.00011 -0.00023 -0.00012 0.00328 D5 -0.00086 0.00000 -0.00008 0.00023 0.00015 -0.00071 D6 -3.13003 0.00000 0.00011 0.00002 0.00013 -3.12990 D7 3.13709 0.00000 -0.00016 0.00027 0.00011 3.13721 D8 0.00792 0.00000 0.00003 0.00006 0.00009 0.00801 D9 -3.12955 0.00000 0.00013 0.00016 0.00030 -3.12926 D10 0.00439 -0.00000 0.00005 0.00006 0.00011 0.00450 D11 0.01569 0.00000 0.00021 0.00012 0.00033 0.01602 D12 -3.13356 0.00000 0.00013 0.00002 0.00015 -3.13341 D13 0.00156 0.00000 0.00006 -0.00004 0.00002 0.00158 D14 -3.14010 -0.00000 0.00002 -0.00002 0.00000 -3.14010 D15 -3.14045 0.00000 0.00002 0.00004 0.00007 -3.14038 D16 0.00108 0.00000 -0.00001 0.00006 0.00005 0.00113 D17 -0.00089 -0.00000 -0.00004 0.00006 0.00002 -0.00087 D18 -3.14028 -0.00000 -0.00002 0.00005 0.00002 -3.14026 D19 3.14077 0.00000 0.00000 0.00004 0.00004 3.14081 D20 0.00138 0.00000 0.00001 0.00003 0.00004 0.00142 D21 -0.00070 0.00000 -0.00005 0.00008 0.00003 -0.00068 D22 -3.13228 -0.00000 -0.00003 -0.00016 -0.00019 -3.13247 D23 3.13869 0.00000 -0.00006 0.00009 0.00003 3.13872 D24 0.00711 -0.00000 -0.00004 -0.00015 -0.00019 0.00692 D25 0.00154 -0.00000 0.00011 -0.00022 -0.00011 0.00142 D26 3.13007 -0.00000 -0.00009 0.00000 -0.00009 3.12998 D27 3.13330 0.00000 0.00008 0.00001 0.00010 3.13340 D28 -0.02135 0.00000 -0.00011 0.00024 0.00012 -0.02122 D29 -0.03576 -0.00001 -0.00043 -0.00022 -0.00065 -0.03641 D30 3.06104 -0.00001 -0.00055 0.00001 -0.00054 3.06049 D31 3.11915 -0.00001 -0.00023 -0.00045 -0.00068 3.11847 D32 -0.06724 -0.00001 -0.00035 -0.00022 -0.00057 -0.06781 D33 0.04031 0.00001 0.00060 0.00020 0.00080 0.04112 D34 -3.07790 0.00000 0.00051 0.00013 0.00063 -3.07727 D35 -3.05789 0.00001 0.00071 -0.00002 0.00070 -3.05720 D36 0.10708 0.00000 0.00062 -0.00010 0.00053 0.10760 D37 0.20944 0.00002 0.00000 0.00000 -0.00000 0.20944 D38 -2.90463 0.00001 0.00028 0.00003 0.00031 -2.90432 D39 -2.97607 0.00002 -0.00012 0.00022 0.00011 -2.97596 D40 0.19305 0.00000 0.00017 0.00025 0.00042 0.19347 D41 -0.01703 -0.00000 -0.00036 -0.00002 -0.00038 -0.01742 D42 3.13177 -0.00000 -0.00031 0.00008 -0.00023 3.13154 D43 3.10302 -0.00000 -0.00028 0.00005 -0.00023 3.10279 D44 -0.03136 0.00000 -0.00022 0.00015 -0.00007 -0.03143 D45 -3.13556 0.00000 0.00027 -0.00004 0.00023 -3.13533 D46 0.02910 -0.00000 0.00044 -0.00024 0.00021 0.02930 D47 0.02879 -0.00000 0.00018 -0.00011 0.00006 0.02885 D48 -3.08974 -0.00000 0.00035 -0.00031 0.00004 -3.08970 D49 -0.01109 -0.00000 -0.00004 -0.00014 -0.00019 -0.01128 D50 3.13815 0.00000 0.00004 -0.00004 -0.00000 3.13815 D51 3.12328 -0.00000 -0.00009 -0.00025 -0.00034 3.12294 D52 -0.01066 -0.00000 -0.00001 -0.00015 -0.00016 -0.01082 D53 0.01311 -0.00000 0.00012 -0.00008 0.00003 0.01314 D54 -3.13583 0.00000 0.00007 0.00000 0.00008 -3.13576 D55 -3.12120 0.00000 0.00017 0.00002 0.00019 -3.12101 D56 0.01304 0.00000 0.00013 0.00011 0.00024 0.01328 D57 0.00941 -0.00000 0.00005 -0.00003 0.00002 0.00943 D58 3.13941 0.00000 0.00001 -0.00001 -0.00001 3.13940 D59 -3.12463 -0.00000 0.00010 -0.00012 -0.00003 -3.12466 D60 0.00537 -0.00000 0.00005 -0.00010 -0.00005 0.00532 D61 -0.01253 0.00000 -0.00010 0.00007 -0.00003 -0.01256 D62 3.11944 0.00000 -0.00015 0.00013 -0.00002 3.11942 D63 3.14056 0.00000 -0.00006 0.00005 -0.00000 3.14056 D64 -0.01065 0.00000 -0.00011 0.00011 0.00000 -0.01065 D65 -0.00748 -0.00000 -0.00002 0.00001 -0.00001 -0.00749 D66 3.11161 0.00000 -0.00019 0.00019 0.00001 3.11162 D67 -3.13946 -0.00000 0.00003 -0.00005 -0.00002 -3.13948 D68 -0.02037 0.00000 -0.00014 0.00014 0.00000 -0.02037 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002545 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-3.472328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000341 0.000635 0.000784 2 6 0 -0.000834 -0.004667 1.429610 3 6 0 1.173608 0.002568 2.131649 4 6 0 2.408071 0.017469 1.428151 5 6 0 2.451873 0.023807 0.055158 6 6 0 1.250347 0.014776 -0.722610 7 6 0 1.227808 0.034450 -2.150998 8 6 0 -0.017173 -0.004924 -2.852801 9 6 0 -1.252261 -0.012957 -2.101774 10 6 0 -1.205267 -0.003319 -0.706038 11 1 0 -2.140821 -0.006200 -0.149752 12 6 0 -2.508958 -0.039691 -2.782314 13 6 0 -2.571263 -0.073529 -4.148009 14 6 0 -1.364729 -0.093821 -4.898525 15 6 0 -0.139763 -0.065408 -4.280274 16 1 0 0.743309 -0.111601 -4.904222 17 1 0 -1.411934 -0.141695 -5.983112 18 1 0 -3.529038 -0.095779 -4.659687 19 1 0 -3.416144 -0.039380 -2.182953 20 6 0 2.473670 0.151797 -2.940990 21 8 0 3.622481 0.040230 -2.537416 22 1 0 2.322808 0.391930 -4.008818 23 1 0 3.400111 0.026656 -0.461649 24 1 0 3.339226 0.021919 1.988715 25 1 0 1.168049 -0.002907 3.218045 26 1 0 -0.958950 -0.014941 1.943644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428836 0.000000 3 C 2.432846 1.368292 0.000000 4 C 2.799662 2.409007 1.420926 0.000000 5 C 2.452926 2.811708 2.438489 1.373706 0.000000 6 C 1.444894 2.489555 2.855316 2.442560 1.431317 7 C 2.477834 3.785743 4.283109 3.768769 2.523009 8 C 2.853640 4.282442 5.124719 4.920249 3.814870 9 C 2.447088 3.746573 4.879236 5.085207 4.286527 10 C 1.396947 2.451868 3.702911 4.196595 3.735616 11 H 2.145778 2.659687 4.023718 4.814848 4.597361 12 C 3.747055 4.902267 6.140855 6.473674 5.715341 13 C 4.881356 6.141799 7.311905 7.476337 6.550419 14 C 5.086621 6.474060 7.475011 7.367037 6.254539 15 C 4.283837 5.711897 6.545404 6.251755 5.051782 16 H 4.962328 6.378292 7.049941 6.548819 5.247187 17 H 6.149786 7.547081 8.517932 8.339339 7.170571 18 H 5.846452 7.038186 8.261162 8.504344 7.616782 19 H 4.054383 4.971535 6.299474 6.853086 6.280665 20 C 3.846767 5.024918 5.238711 4.371697 2.998959 21 O 4.423671 5.372870 5.272435 4.147412 2.844650 22 H 4.650489 5.927319 6.259201 5.450516 4.082655 23 H 3.431850 3.891564 3.418054 2.134378 1.079932 24 H 3.886519 3.386636 2.170416 1.086877 2.127450 25 H 3.422852 2.136537 1.086425 2.177566 3.413616 26 H 2.166536 1.087346 2.140900 3.406408 3.898923 6 7 8 9 10 6 C 0.000000 7 C 1.428702 0.000000 8 C 2.478852 1.429704 0.000000 9 C 2.857606 2.481011 1.445528 0.000000 10 C 2.455737 2.830051 2.453601 1.396560 0.000000 11 H 3.439278 3.918457 3.437493 2.144755 1.088450 12 C 4.286925 3.790446 2.493025 1.429383 2.451908 13 C 5.132823 4.293327 2.864551 2.435265 3.703787 14 C 4.928355 3.779763 2.451285 2.800179 4.196494 15 C 3.820446 2.532595 1.434003 2.446684 3.730189 16 H 4.214136 2.799341 2.190443 3.441765 4.629624 17 H 5.897890 4.656647 3.429710 3.886753 5.282931 18 H 6.193168 5.379411 3.950480 3.425419 4.586916 19 H 4.889957 4.644649 3.464519 2.165566 2.659052 20 C 2.537027 1.479875 2.497326 3.822825 4.307395 21 O 2.986836 2.425657 3.653572 4.894459 5.163622 22 H 3.477296 2.185935 2.639958 4.072085 4.848906 23 H 2.165578 2.751884 4.170903 4.933168 4.611956 24 H 3.422681 4.647093 5.891214 6.149396 5.283441 25 H 3.941554 5.369506 6.185461 5.844526 4.585964 26 H 3.462772 4.642246 4.888039 4.056038 2.661132 11 12 13 14 15 11 H 0.000000 12 C 2.658388 0.000000 13 C 4.021924 1.367535 0.000000 14 C 4.812571 2.406354 1.421060 0.000000 15 C 4.590092 2.803146 2.435108 1.372437 0.000000 16 H 5.561861 3.883929 3.399956 2.108121 1.082249 17 H 5.880282 3.385110 2.171703 1.086669 2.126945 18 H 4.719607 2.137344 1.086113 2.177448 3.410581 19 H 2.400303 1.087299 2.139260 3.403762 3.890257 20 C 5.395322 4.988830 5.192208 4.315736 2.944638 21 O 6.238490 6.136849 6.400737 5.519518 4.147674 22 H 5.913957 5.003656 4.918126 3.824325 2.519346 23 H 5.549801 6.348779 7.018305 6.511842 5.207791 24 H 5.882580 7.547700 8.520703 8.341143 7.170161 25 H 4.721302 7.037475 8.261126 8.503055 7.611772 26 H 2.403997 4.973713 6.301685 6.854645 6.277799 16 17 18 19 20 16 H 0.000000 17 H 2.410390 0.000000 18 H 4.279369 2.497137 0.000000 19 H 4.971073 4.297503 2.479947 0.000000 20 C 2.630172 4.943537 6.248817 5.941471 0.000000 21 O 3.730209 6.103381 7.461016 7.047995 1.222738 22 H 1.884173 4.258038 5.908096 6.037830 1.104844 23 H 5.178240 7.326027 8.102569 7.030547 2.649733 24 H 7.366763 9.281719 9.559715 7.939874 5.006800 25 H 8.134091 9.557032 9.172237 7.084274 6.297801 26 H 7.056933 7.940700 7.086316 4.802833 5.972464 21 22 23 24 25 21 O 0.000000 22 H 1.994459 0.000000 23 H 2.087688 3.725107 0.000000 24 H 4.535023 6.094294 2.451125 0.000000 25 H 6.257110 7.329183 4.303850 2.495171 0.000000 26 H 6.408780 6.809353 4.978813 4.298570 2.479591 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9707390 0.4417364 0.3037431 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3354499115 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000020 -0.000058 -0.000019 Rot= 1.000000 -0.000020 -0.000002 -0.000040 Ang= -0.01 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) = -652.845691863 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008295 0.000002506 -0.000003134 2 6 0.000001543 0.000000168 0.000000852 3 6 -0.000001434 0.000000343 -0.000000555 4 6 0.000001180 0.000001090 -0.000001215 5 6 0.000000245 0.000001922 0.000004344 6 6 0.000007186 0.000018316 -0.000000867 7 6 -0.000007860 -0.000050259 -0.000006460 8 6 -0.000010554 0.000006615 0.000008911 9 6 0.000000365 -0.000002665 -0.000001529 10 6 0.000004525 -0.000001269 0.000003875 11 1 0.000000477 0.000000414 0.000001039 12 6 0.000002117 -0.000000997 0.000000301 13 6 0.000002182 0.000001790 0.000004680 14 6 0.000004764 -0.000001215 -0.000001886 15 6 -0.000000720 -0.000001683 -0.000010090 16 1 0.000001430 0.000000411 0.000004597 17 1 -0.000003515 0.000000200 0.000000739 18 1 -0.000000995 -0.000002432 0.000000487 19 1 -0.000001345 0.000000505 -0.000001245 20 6 0.000023277 0.000053122 0.000015618 21 8 -0.000011237 -0.000026375 -0.000014553 22 1 -0.000003231 0.000000631 -0.000004654 23 1 -0.000001504 -0.000000189 -0.000000079 24 1 0.000000157 -0.000001031 0.000000070 25 1 0.000000752 -0.000000021 -0.000000223 26 1 0.000000487 0.000000104 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053122 RMS 0.000010323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030812 RMS 0.000004419 Search for a local minimum. Step number 5 out of a maximum of 151 on scan point 3 out of 61 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= -3.60D-08 DEPred=-3.47D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.19D-03 DXMaxT set to 5.75D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00640 0.01519 0.01549 0.01710 0.01757 Eigenvalues --- 0.01794 0.01841 0.01932 0.01954 0.01987 Eigenvalues --- 0.01994 0.02079 0.02111 0.02125 0.02149 Eigenvalues --- 0.02163 0.02190 0.02223 0.02255 0.02305 Eigenvalues --- 0.02600 0.04452 0.14633 0.15845 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16028 Eigenvalues --- 0.16032 0.16602 0.21655 0.21995 0.22542 Eigenvalues --- 0.22591 0.23272 0.23585 0.24202 0.24653 Eigenvalues --- 0.25447 0.26514 0.32751 0.33670 0.34992 Eigenvalues --- 0.35120 0.35127 0.35176 0.35200 0.35229 Eigenvalues --- 0.35262 0.35631 0.35660 0.36028 0.37283 Eigenvalues --- 0.38143 0.38972 0.39901 0.40213 0.40380 Eigenvalues --- 0.41651 0.41731 0.44798 0.45701 0.48111 Eigenvalues --- 0.48719 0.48881 0.50305 0.50813 0.78288 Eigenvalues --- 0.891181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.03418831D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11623 -0.08845 -0.01952 -0.00825 Iteration 1 RMS(Cart)= 0.00012460 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70011 0.00000 0.00000 0.00000 0.00000 2.70011 R2 2.73045 0.00001 0.00001 0.00001 0.00002 2.73047 R3 2.63985 -0.00000 -0.00000 -0.00001 -0.00001 2.63984 R4 2.58570 -0.00000 -0.00000 -0.00000 -0.00000 2.58569 R5 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R6 2.68516 -0.00000 0.00000 0.00000 0.00000 2.68516 R7 2.05304 -0.00000 0.00000 -0.00000 -0.00000 2.05304 R8 2.59593 -0.00000 -0.00000 -0.00000 -0.00000 2.59593 R9 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R10 2.70480 0.00000 -0.00000 0.00000 0.00000 2.70480 R11 2.04078 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R12 2.69986 0.00001 0.00000 0.00000 0.00000 2.69986 R13 2.70175 -0.00000 -0.00000 0.00000 0.00000 2.70175 R14 2.79656 0.00001 -0.00000 0.00004 0.00004 2.79659 R15 2.73165 -0.00001 -0.00001 -0.00001 -0.00002 2.73164 R16 2.70987 0.00000 0.00000 0.00001 0.00002 2.70989 R17 2.63912 0.00000 -0.00000 0.00000 0.00000 2.63912 R18 2.70114 -0.00000 -0.00000 -0.00001 -0.00001 2.70114 R19 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R20 2.58427 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R21 2.05470 0.00000 -0.00000 0.00000 0.00000 2.05470 R22 2.68541 0.00000 0.00000 0.00000 0.00000 2.68542 R23 2.05246 0.00000 0.00000 0.00000 0.00000 2.05246 R24 2.59353 -0.00000 -0.00000 -0.00000 -0.00001 2.59352 R25 2.05351 -0.00000 -0.00000 -0.00000 -0.00000 2.05350 R26 2.04515 -0.00000 -0.00000 -0.00001 -0.00001 2.04515 R27 2.31064 -0.00001 -0.00000 -0.00001 -0.00002 2.31062 R28 2.08785 0.00000 -0.00000 0.00002 0.00001 2.08787 A1 2.09554 -0.00000 -0.00000 -0.00000 -0.00001 2.09553 A2 2.10095 -0.00000 -0.00000 -0.00000 -0.00001 2.10094 A3 2.08670 0.00000 0.00000 0.00001 0.00001 2.08671 A4 2.10919 0.00000 0.00000 0.00000 0.00000 2.10919 A5 2.06358 0.00000 0.00000 0.00000 0.00001 2.06358 A6 2.11042 -0.00000 -0.00000 -0.00000 -0.00001 2.11041 A7 2.08486 0.00000 -0.00000 0.00000 0.00000 2.08487 A8 2.10441 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A9 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A10 2.12068 0.00000 0.00000 -0.00000 -0.00000 2.12068 A11 2.08173 -0.00000 -0.00000 -0.00000 -0.00000 2.08173 A12 2.08077 0.00000 0.00000 0.00000 0.00001 2.08077 A13 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A14 2.10170 -0.00000 0.00000 0.00000 0.00001 2.10171 A15 2.06810 -0.00000 -0.00000 -0.00001 -0.00001 2.06809 A16 2.04276 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 A17 2.07948 -0.00000 -0.00001 -0.00001 -0.00002 2.07946 A18 2.16088 0.00001 0.00001 0.00001 0.00002 2.16090 A19 2.09916 -0.00000 0.00000 -0.00000 -0.00000 2.09916 A20 2.11942 0.00001 0.00000 -0.00001 -0.00000 2.11942 A21 2.06376 -0.00001 -0.00001 0.00001 0.00000 2.06377 A22 2.08191 0.00000 0.00000 0.00001 0.00001 2.08192 A23 2.17031 -0.00001 -0.00001 -0.00003 -0.00004 2.17027 A24 2.03075 0.00000 0.00001 0.00001 0.00003 2.03078 A25 2.08341 -0.00000 -0.00000 -0.00000 -0.00001 2.08340 A26 2.09895 -0.00000 -0.00001 -0.00001 -0.00002 2.09893 A27 2.10080 0.00000 0.00001 0.00001 0.00002 2.10083 A28 2.13498 0.00000 0.00000 -0.00000 -0.00000 2.13497 A29 2.07464 -0.00000 -0.00000 -0.00000 -0.00001 2.07463 A30 2.07355 0.00000 0.00000 0.00001 0.00001 2.07355 A31 2.11295 -0.00000 -0.00000 -0.00000 -0.00000 2.11295 A32 2.06133 0.00000 0.00001 0.00001 0.00002 2.06135 A33 2.10888 -0.00000 -0.00001 -0.00001 -0.00002 2.10886 A34 2.08185 0.00000 0.00001 0.00002 0.00002 2.08188 A35 2.10733 -0.00000 -0.00000 -0.00001 -0.00001 2.10732 A36 2.09395 -0.00000 -0.00000 -0.00001 -0.00001 2.09393 A37 2.11718 -0.00000 -0.00001 -0.00001 -0.00002 2.11716 A38 2.08389 -0.00000 -0.00001 -0.00001 -0.00002 2.08387 A39 2.08208 0.00000 0.00001 0.00002 0.00004 2.08212 A40 2.12422 -0.00000 -0.00000 -0.00001 -0.00001 2.12421 A41 2.10128 -0.00000 -0.00001 -0.00002 -0.00004 2.10124 A42 2.05747 0.00001 0.00002 0.00003 0.00005 2.05751 A43 2.22376 0.00001 -0.00000 0.00003 0.00003 2.22379 A44 2.00228 -0.00001 -0.00001 -0.00002 -0.00003 2.00225 A45 2.05683 -0.00000 0.00002 -0.00001 0.00001 2.05683 D1 -0.00079 -0.00000 -0.00003 -0.00000 -0.00003 -0.00081 D2 3.14117 0.00000 -0.00003 0.00003 -0.00001 3.14116 D3 -3.13867 -0.00000 -0.00003 -0.00004 -0.00007 -3.13875 D4 0.00328 -0.00000 -0.00004 -0.00001 -0.00005 0.00323 D5 -0.00071 -0.00000 0.00002 -0.00001 0.00001 -0.00070 D6 -3.12990 -0.00000 0.00001 0.00004 0.00005 -3.12986 D7 3.13721 -0.00000 0.00003 0.00002 0.00005 3.13726 D8 0.00801 -0.00000 0.00002 0.00007 0.00009 0.00811 D9 -3.12926 -0.00000 0.00006 -0.00000 0.00006 -3.12920 D10 0.00450 -0.00000 0.00004 -0.00000 0.00003 0.00453 D11 0.01602 -0.00000 0.00005 -0.00004 0.00001 0.01603 D12 -3.13341 -0.00000 0.00003 -0.00004 -0.00001 -3.13342 D13 0.00158 0.00000 0.00001 0.00000 0.00001 0.00159 D14 -3.14010 0.00000 0.00001 0.00002 0.00003 -3.14007 D15 -3.14038 0.00000 0.00002 -0.00002 -0.00001 -3.14039 D16 0.00113 0.00000 0.00001 -0.00000 0.00001 0.00114 D17 -0.00087 0.00000 0.00001 0.00001 0.00002 -0.00085 D18 -3.14026 0.00000 0.00001 0.00003 0.00004 -3.14021 D19 3.14081 -0.00000 0.00002 -0.00001 0.00000 3.14081 D20 0.00142 0.00000 0.00002 0.00001 0.00003 0.00145 D21 -0.00068 -0.00000 -0.00002 -0.00002 -0.00004 -0.00072 D22 -3.13247 0.00000 -0.00005 0.00004 -0.00001 -3.13248 D23 3.13872 -0.00000 -0.00002 -0.00005 -0.00007 3.13865 D24 0.00692 -0.00000 -0.00005 0.00001 -0.00004 0.00689 D25 0.00142 0.00000 0.00000 0.00002 0.00003 0.00145 D26 3.12998 0.00000 0.00001 -0.00003 -0.00002 3.12997 D27 3.13340 -0.00000 0.00003 -0.00003 -0.00000 3.13340 D28 -0.02122 -0.00000 0.00004 -0.00008 -0.00005 -0.02127 D29 -0.03641 0.00000 -0.00009 -0.00003 -0.00013 -0.03654 D30 3.06049 -0.00001 -0.00012 -0.00003 -0.00016 3.06034 D31 3.11847 0.00000 -0.00010 0.00002 -0.00008 3.11839 D32 -0.06781 -0.00001 -0.00013 0.00002 -0.00011 -0.06792 D33 0.04112 -0.00000 0.00010 -0.00004 0.00006 0.04117 D34 -3.07727 -0.00000 0.00013 0.00004 0.00017 -3.07710 D35 -3.05720 0.00000 0.00013 -0.00004 0.00009 -3.05711 D36 0.10760 0.00001 0.00016 0.00004 0.00019 0.10780 D37 0.20944 0.00003 -0.00000 0.00000 -0.00000 0.20944 D38 -2.90432 0.00000 -0.00004 0.00009 0.00005 -2.90427 D39 -2.97596 0.00002 -0.00003 -0.00000 -0.00003 -2.97599 D40 0.19347 -0.00000 -0.00006 0.00009 0.00002 0.19349 D41 -0.01742 0.00000 -0.00003 0.00007 0.00005 -0.01737 D42 3.13154 0.00000 -0.00001 0.00006 0.00005 3.13159 D43 3.10279 0.00000 -0.00006 0.00000 -0.00005 3.10274 D44 -0.03143 -0.00000 -0.00003 -0.00001 -0.00005 -0.03148 D45 -3.13533 -0.00000 -0.00001 -0.00008 -0.00009 -3.13542 D46 0.02930 -0.00000 0.00000 -0.00005 -0.00005 0.02925 D47 0.02885 -0.00000 0.00002 -0.00000 0.00002 0.02887 D48 -3.08970 0.00000 0.00003 0.00002 0.00006 -3.08964 D49 -0.01128 0.00000 -0.00005 -0.00004 -0.00008 -0.01136 D50 3.13815 -0.00000 -0.00003 -0.00003 -0.00006 3.13809 D51 3.12294 0.00000 -0.00007 -0.00002 -0.00009 3.12285 D52 -0.01082 -0.00000 -0.00005 -0.00001 -0.00006 -0.01088 D53 0.01314 0.00000 0.00003 0.00002 0.00005 0.01319 D54 -3.13576 0.00000 0.00002 0.00001 0.00003 -3.13573 D55 -3.12101 -0.00000 0.00005 0.00001 0.00005 -3.12095 D56 0.01328 -0.00000 0.00004 -0.00001 0.00004 0.01331 D57 0.00943 -0.00000 -0.00000 -0.00002 -0.00002 0.00941 D58 3.13940 -0.00000 -0.00001 -0.00005 -0.00006 3.13934 D59 -3.12466 -0.00000 0.00001 -0.00000 0.00000 -3.12465 D60 0.00532 -0.00000 -0.00001 -0.00004 -0.00005 0.00527 D61 -0.01256 0.00000 -0.00001 -0.00000 -0.00001 -0.01257 D62 3.11942 0.00000 -0.00002 0.00000 -0.00002 3.11940 D63 3.14056 0.00000 0.00000 0.00003 0.00003 3.14060 D64 -0.01065 0.00000 -0.00001 0.00004 0.00003 -0.01062 D65 -0.00749 0.00000 0.00000 0.00001 0.00001 -0.00748 D66 3.11162 -0.00000 -0.00001 -0.00002 -0.00003 3.11159 D67 -3.13948 0.00000 0.00001 0.00001 0.00002 -3.13946 D68 -0.02037 -0.00000 -0.00000 -0.00002 -0.00002 -0.02039 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-2.703416D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4288 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4449 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3969 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4209 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3737 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4313 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0799 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4287 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4297 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4799 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4455 -DE/DX = 0.0 ! ! R16 R(8,15) 1.434 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3966 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4294 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3675 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4211 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0861 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3724 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0822 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2227 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1048 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0653 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.3755 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5588 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8476 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2342 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.9181 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.454 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5736 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.9724 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5062 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.2744 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.2192 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0854 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.4188 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.4936 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.0414 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.1452 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.8093 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2732 -DE/DX = 0.0 ! ! A20 A(6,7,20) 121.434 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.2449 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.2844 -DE/DX = 0.0 ! ! A23 A(7,8,15) 124.3497 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.3535 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3705 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.2609 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.3672 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3251 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8679 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8055 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0634 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.1054 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8299 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.2813 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.7411 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.9742 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.3053 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.398 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2945 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.7087 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.3944 -DE/DX = 0.0 ! ! A42 A(14,15,16) 117.8843 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.4121 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.7222 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.8476 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.045 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9755 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.8327 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) 0.1878 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0407 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.3303 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 179.7487 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.4591 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) -179.2932 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 0.2577 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.918 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) -179.5311 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0904 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9142 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.9307 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.0647 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0496 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.9235 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.955 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.0811 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0388 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -179.4774 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8352 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.3966 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0816 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.3349 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 179.5307 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.216 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -2.0864 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) 175.3533 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 178.6751 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) -3.8851 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 2.3558 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) -176.3146 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) -175.1645 -DE/DX = 0.0 ! ! D36 D(20,7,8,15) 6.1652 -DE/DX = 0.0 ! ! D37 D(6,7,20,21) 12.0 -DE/DX = 0.0 ! ! D38 D(6,7,20,22) -166.4053 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) -170.5099 -DE/DX = 0.0 ! ! D40 D(8,7,20,22) 11.0848 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -0.9979 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 179.4242 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 177.777 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -1.8009 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.6413 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 1.6789 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 1.6529 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -177.0269 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.6462 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) 179.8026 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 178.9313 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) -0.62 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.7531 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.6656 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -178.8206 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.7607 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.5402 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.8745 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.0296 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.3047 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.7195 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 178.7295 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.941 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.61 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.4293 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.2824 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.8788 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.1672 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00688968 RMS(Int)= 0.00575209 Iteration 2 RMS(Cart)= 0.00016971 RMS(Int)= 0.00575037 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00575037 Iteration 1 RMS(Cart)= 0.00293886 RMS(Int)= 0.00244492 Iteration 2 RMS(Cart)= 0.00125220 RMS(Int)= 0.00272730 Iteration 3 RMS(Cart)= 0.00053297 RMS(Int)= 0.00299080 Iteration 4 RMS(Cart)= 0.00022674 RMS(Int)= 0.00312183 Iteration 5 RMS(Cart)= 0.00009644 RMS(Int)= 0.00318047 Iteration 6 RMS(Cart)= 0.00004102 RMS(Int)= 0.00320591 Iteration 7 RMS(Cart)= 0.00001745 RMS(Int)= 0.00321681 Iteration 8 RMS(Cart)= 0.00000742 RMS(Int)= 0.00322146 Iteration 9 RMS(Cart)= 0.00000316 RMS(Int)= 0.00322344 Iteration 10 RMS(Cart)= 0.00000134 RMS(Int)= 0.00322429 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00322465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000446 -0.004057 0.001256 2 6 0 -0.001493 -0.006107 1.430096 3 6 0 1.172562 0.007671 2.132597 4 6 0 2.407176 0.026410 1.429545 5 6 0 2.451493 0.029389 0.056562 6 6 0 1.250433 0.012847 -0.721879 7 6 0 1.229510 0.025937 -2.150612 8 6 0 -0.016247 -0.007684 -2.851809 9 6 0 -1.251563 -0.018483 -2.101161 10 6 0 -1.205040 -0.011670 -0.705636 11 1 0 -2.140725 -0.015731 -0.149576 12 6 0 -2.508119 -0.042920 -2.782070 13 6 0 -2.570204 -0.071196 -4.147869 14 6 0 -1.363572 -0.087732 -4.898225 15 6 0 -0.138762 -0.061782 -4.279597 16 1 0 0.744403 -0.105779 -4.903569 17 1 0 -1.410578 -0.131072 -5.983011 18 1 0 -3.527890 -0.091507 -4.659795 19 1 0 -3.415430 -0.044670 -2.182901 20 6 0 2.473784 0.165358 -2.939576 21 8 0 3.620340 -0.020003 -2.556764 22 1 0 2.319404 0.411190 -4.005613 23 1 0 3.399964 0.034394 -0.459798 24 1 0 3.338085 0.036172 1.990453 25 1 0 1.166582 0.004911 3.219002 26 1 0 -0.959781 -0.018466 1.943765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428841 0.000000 3 C 2.432838 1.368249 0.000000 4 C 2.799568 2.408889 1.420882 0.000000 5 C 2.452791 2.811582 2.438454 1.373701 0.000000 6 C 1.444961 2.489714 2.855544 2.442717 1.431359 7 C 2.478756 3.786537 4.283627 3.768876 2.522870 8 C 2.853112 4.281931 5.124238 4.919770 3.814412 9 C 2.446561 3.746012 4.878707 5.084710 4.286103 10 C 1.396711 2.451511 3.702558 4.196255 3.735353 11 H 2.145619 2.659279 4.023274 4.814437 4.597063 12 C 3.746577 4.901721 6.140353 6.473225 5.714963 13 C 4.880922 6.141351 7.311551 7.476054 6.550175 14 C 5.086259 6.473759 7.474861 7.366970 6.254466 15 C 4.283477 5.711614 6.545276 6.251711 5.051733 16 H 4.962102 6.378213 7.050094 6.549093 5.247411 17 H 6.149476 7.546872 8.517920 8.339427 7.170619 18 H 5.846017 7.037723 8.260792 8.504057 7.616539 19 H 4.053925 4.970935 6.298884 6.852559 6.280244 20 C 3.846948 5.024980 5.238796 4.371837 2.999304 21 O 4.433263 5.386364 5.289848 4.167083 2.863235 22 H 4.648563 5.925169 6.257452 5.449468 4.082216 23 H 3.431740 3.891433 3.417974 2.134317 1.079931 24 H 3.886426 3.386527 2.170370 1.086878 2.127446 25 H 3.422853 2.136517 1.086425 2.177543 3.413594 26 H 2.166534 1.087347 2.140847 3.406294 3.898796 6 7 8 9 10 6 C 0.000000 7 C 1.428946 0.000000 8 C 2.478205 1.429936 0.000000 9 C 2.857164 2.481963 1.445543 0.000000 10 C 2.455650 2.831326 2.453428 1.396318 0.000000 11 H 3.439230 3.919741 3.437373 2.144599 1.088451 12 C 4.286515 3.791220 2.493096 1.429394 2.451646 13 C 5.132420 4.293750 2.864699 2.435283 3.703537 14 C 4.927981 3.779731 2.451430 2.800162 4.196275 15 C 3.820051 2.532279 1.434055 2.446586 3.729968 16 H 4.213865 2.798472 2.190417 3.441655 4.629452 17 H 5.897559 4.656393 3.429841 3.886736 5.282726 18 H 6.192774 5.379837 3.950630 3.425435 4.586653 19 H 4.889599 4.645589 3.464571 2.165569 2.658801 20 C 2.537326 1.479905 2.497579 3.822950 4.307618 21 O 2.997389 2.425519 3.648558 4.893160 5.168273 22 H 3.476245 2.185708 2.638558 4.069811 4.846687 23 H 2.165556 2.751327 4.170610 4.932908 4.611792 24 H 3.422803 4.647001 5.890753 6.148916 5.283102 25 H 3.941782 5.370024 6.184981 5.843981 4.585591 26 H 3.462902 4.643155 4.887525 4.055437 2.660737 11 12 13 14 15 11 H 0.000000 12 C 2.658147 0.000000 13 C 4.021676 1.367501 0.000000 14 C 4.812361 2.406264 1.421010 0.000000 15 C 4.589886 2.802998 2.435027 1.372419 0.000000 16 H 5.561701 3.883762 3.399838 2.108059 1.082246 17 H 5.880083 3.385024 2.171650 1.086668 2.126955 18 H 4.719328 2.137322 1.086114 2.177415 3.410517 19 H 2.400026 1.087300 2.139207 3.403668 3.890114 20 C 5.395423 4.988741 5.192085 4.315745 2.944935 21 O 6.243753 6.132642 6.391954 5.506942 4.135305 22 H 5.911348 5.000825 4.915405 3.822302 2.518203 23 H 5.549594 6.348572 7.018257 6.511976 5.207946 24 H 5.882157 7.547273 8.520469 8.341152 7.170187 25 H 4.720807 7.036944 8.260759 8.502919 7.611660 26 H 2.403479 4.973074 6.301130 6.854245 6.277435 16 17 18 19 20 16 H 0.000000 17 H 2.410349 0.000000 18 H 4.279266 2.497093 0.000000 19 H 4.970913 4.297409 2.479889 0.000000 20 C 2.630882 4.943545 6.248618 5.941339 0.000000 21 O 3.712932 6.087828 7.451514 7.045740 1.222905 22 H 1.885261 4.256397 5.905210 6.034767 1.104854 23 H 5.178682 7.326294 8.102530 7.030287 2.650332 24 H 7.367148 9.281912 9.559483 7.939356 5.006885 25 H 8.134288 9.557054 9.171849 7.083632 6.297826 26 H 7.056759 7.940382 7.085727 4.802111 5.972451 21 22 23 24 25 21 O 0.000000 22 H 1.994374 0.000000 23 H 2.109216 3.725908 0.000000 24 H 4.556315 6.093534 2.451033 0.000000 25 H 6.275430 7.327287 4.303770 2.495142 0.000000 26 H 6.421236 6.806817 4.978683 4.298466 2.479555 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9688541 0.4419913 0.3037192 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2120424627 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001101 0.000900 -0.001228 Rot= 0.999998 0.000870 -0.000157 0.001651 Ang= 0.21 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) = -652.845345745 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078575 -0.000131587 0.000006534 2 6 0.000065021 -0.000009730 0.000049276 3 6 -0.000086167 -0.000022305 -0.000018501 4 6 0.000284165 0.000064569 -0.000136058 5 6 -0.000160725 0.000120343 -0.000217072 6 6 0.000206879 -0.000742681 -0.000114527 7 6 -0.000841584 0.004582259 0.001116344 8 6 0.000155967 0.000017045 -0.000181840 9 6 0.000064926 -0.000218543 -0.000122352 10 6 -0.000106246 0.000165657 0.000103334 11 1 0.000005989 -0.000013027 0.000003581 12 6 0.000020004 -0.000044881 0.000009103 13 6 -0.000001613 0.000034645 -0.000016516 14 6 -0.000001441 0.000005768 -0.000065175 15 6 0.000041839 -0.000103709 0.000072041 16 1 0.000064333 -0.000047142 -0.000020151 17 1 -0.000000479 0.000025539 -0.000000800 18 1 -0.000001284 -0.000009970 0.000000422 19 1 0.000007006 -0.000043848 0.000007875 20 6 0.000038596 -0.010466328 -0.002561359 21 8 -0.000206294 0.003670034 0.001572727 22 1 0.000100856 0.003297981 0.000703767 23 1 0.000254501 -0.000136220 -0.000166150 24 1 -0.000002626 0.000029330 -0.000004498 25 1 0.000017043 -0.000015489 -0.000010690 26 1 0.000002759 -0.000007711 -0.000009315 ------------------------------------------------------------------- Cartesian Forces: Max 0.010466328 RMS 0.001465782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003850208 RMS 0.000630945 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00641 0.01523 0.01550 0.01710 0.01757 Eigenvalues --- 0.01794 0.01841 0.01932 0.01954 0.01987 Eigenvalues --- 0.01994 0.02079 0.02111 0.02125 0.02149 Eigenvalues --- 0.02163 0.02190 0.02223 0.02255 0.02305 Eigenvalues --- 0.02600 0.04453 0.14633 0.15844 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16028 Eigenvalues --- 0.16031 0.16598 0.21654 0.21995 0.22541 Eigenvalues --- 0.22590 0.23266 0.23584 0.24200 0.24653 Eigenvalues --- 0.25442 0.26513 0.32747 0.33667 0.34992 Eigenvalues --- 0.35120 0.35127 0.35176 0.35200 0.35229 Eigenvalues --- 0.35262 0.35631 0.35660 0.36028 0.37284 Eigenvalues --- 0.38142 0.38972 0.39900 0.40213 0.40380 Eigenvalues --- 0.41651 0.41731 0.44797 0.45702 0.48109 Eigenvalues --- 0.48719 0.48880 0.50305 0.50812 0.78231 Eigenvalues --- 0.891151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.99401860D-04 EMin= 6.40900330D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02236484 RMS(Int)= 0.00072028 Iteration 2 RMS(Cart)= 0.00070033 RMS(Int)= 0.00016343 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00016343 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70012 0.00004 0.00000 0.00021 0.00021 2.70033 R2 2.73058 -0.00036 0.00000 0.00035 0.00034 2.73092 R3 2.63940 0.00028 0.00000 0.00077 0.00077 2.64017 R4 2.58562 0.00018 0.00000 0.00013 0.00013 2.58574 R5 2.05479 -0.00001 0.00000 0.00001 0.00001 2.05480 R6 2.68508 0.00023 0.00000 0.00064 0.00065 2.68573 R7 2.05305 -0.00001 0.00000 -0.00001 -0.00001 2.05304 R8 2.59592 -0.00017 0.00000 -0.00051 -0.00051 2.59541 R9 2.05390 -0.00000 0.00000 -0.00004 -0.00004 2.05386 R10 2.70488 -0.00022 0.00000 -0.00024 -0.00024 2.70463 R11 2.04077 0.00030 0.00000 0.00056 0.00056 2.04134 R12 2.70032 -0.00096 0.00000 -0.00234 -0.00235 2.69797 R13 2.70219 -0.00038 0.00000 -0.00305 -0.00305 2.69913 R14 2.79662 -0.00023 0.00000 0.00124 0.00124 2.79785 R15 2.73168 0.00001 0.00000 -0.00124 -0.00124 2.73044 R16 2.70997 -0.00008 0.00000 -0.00072 -0.00072 2.70925 R17 2.63866 0.00046 0.00000 0.00106 0.00107 2.63973 R18 2.70116 -0.00001 0.00000 -0.00025 -0.00026 2.70091 R19 2.05687 -0.00000 0.00000 0.00001 0.00001 2.05688 R20 2.58420 0.00010 0.00000 0.00055 0.00055 2.58476 R21 2.05470 -0.00000 0.00000 0.00003 0.00003 2.05473 R22 2.68532 0.00008 0.00000 0.00059 0.00059 2.68591 R23 2.05246 0.00000 0.00000 0.00007 0.00007 2.05252 R24 2.59350 0.00002 0.00000 -0.00003 -0.00003 2.59347 R25 2.05351 -0.00000 0.00000 -0.00005 -0.00005 2.05346 R26 2.04515 0.00007 0.00000 0.00063 0.00063 2.04578 R27 2.31096 -0.00026 0.00000 -0.00121 -0.00121 2.30975 R28 2.08787 0.00004 0.00000 0.00193 0.00193 2.08980 A1 2.09567 -0.00029 0.00000 -0.00173 -0.00173 2.09394 A2 2.10072 0.00054 0.00000 0.00151 0.00152 2.10224 A3 2.08678 -0.00025 0.00000 0.00023 0.00022 2.08699 A4 2.10923 -0.00006 0.00000 0.00005 0.00005 2.10927 A5 2.06357 0.00002 0.00000 0.00019 0.00019 2.06375 A6 2.11039 0.00004 0.00000 -0.00024 -0.00024 2.11016 A7 2.08480 0.00012 0.00000 0.00101 0.00101 2.08582 A8 2.10444 -0.00004 0.00000 -0.00041 -0.00041 2.10403 A9 2.09394 -0.00008 0.00000 -0.00061 -0.00061 2.09333 A10 2.12070 -0.00016 0.00000 -0.00072 -0.00071 2.11998 A11 2.08172 0.00008 0.00000 0.00005 0.00005 2.08177 A12 2.08077 0.00008 0.00000 0.00066 0.00066 2.08143 A13 2.11352 -0.00014 0.00000 -0.00065 -0.00066 2.11286 A14 2.10161 0.00010 0.00000 0.00039 0.00039 2.10200 A15 2.06801 0.00005 0.00000 0.00022 0.00021 2.06822 A16 2.04245 0.00053 0.00000 0.00203 0.00204 2.04449 A17 2.08038 0.00016 0.00000 -0.00175 -0.00178 2.07860 A18 2.16030 -0.00069 0.00000 -0.00033 -0.00031 2.15998 A19 2.09767 0.00057 0.00000 0.00225 0.00221 2.09989 A20 2.11951 -0.00161 0.00000 -0.00104 -0.00103 2.11848 A21 2.06380 0.00106 0.00000 -0.00090 -0.00089 2.06291 A22 2.08292 -0.00040 0.00000 0.00018 0.00015 2.08308 A23 2.16946 0.00018 0.00000 -0.00400 -0.00401 2.16546 A24 2.03055 0.00022 0.00000 0.00361 0.00359 2.03414 A25 2.08344 0.00000 0.00000 -0.00094 -0.00095 2.08249 A26 2.09902 -0.00014 0.00000 -0.00220 -0.00220 2.09682 A27 2.10072 0.00014 0.00000 0.00313 0.00314 2.10385 A28 2.13481 -0.00009 0.00000 -0.00035 -0.00036 2.13445 A29 2.07472 0.00004 0.00000 0.00001 0.00001 2.07473 A30 2.07364 0.00005 0.00000 0.00033 0.00033 2.07397 A31 2.11301 -0.00000 0.00000 -0.00046 -0.00047 2.11254 A32 2.06132 -0.00001 0.00000 0.00087 0.00087 2.06218 A33 2.10884 0.00001 0.00000 -0.00042 -0.00042 2.10842 A34 2.08183 0.00006 0.00000 0.00168 0.00167 2.08350 A35 2.10734 -0.00003 0.00000 -0.00093 -0.00093 2.10641 A36 2.09396 -0.00003 0.00000 -0.00079 -0.00080 2.09317 A37 2.11714 -0.00004 0.00000 -0.00114 -0.00115 2.11600 A38 2.08388 0.00002 0.00000 -0.00016 -0.00016 2.08371 A39 2.08212 0.00002 0.00000 0.00128 0.00128 2.08341 A40 2.12439 -0.00009 0.00000 -0.00174 -0.00175 2.12264 A41 2.10116 0.00003 0.00000 -0.00274 -0.00275 2.09842 A42 2.05740 0.00007 0.00000 0.00435 0.00435 2.06175 A43 2.22323 -0.00088 0.00000 0.00017 -0.00095 2.22228 A44 2.00189 0.00062 0.00000 -0.00131 -0.00243 1.99947 A45 2.05643 0.00061 0.00000 0.00582 0.00470 2.06113 D1 -0.00010 0.00000 0.00000 -0.00090 -0.00090 -0.00100 D2 3.14104 0.00001 0.00000 0.00029 0.00029 3.14133 D3 -3.13616 -0.00003 0.00000 -0.00301 -0.00300 -3.13917 D4 0.00497 -0.00002 0.00000 -0.00182 -0.00182 0.00315 D5 -0.00189 0.00003 0.00000 0.00135 0.00135 -0.00054 D6 -3.13252 0.00004 0.00000 0.00602 0.00601 -3.12650 D7 3.13422 0.00006 0.00000 0.00345 0.00344 3.13766 D8 0.00359 0.00007 0.00000 0.00812 0.00811 0.01170 D9 -3.13441 0.00009 0.00000 0.00615 0.00614 -3.12827 D10 0.00360 -0.00001 0.00000 0.00115 0.00114 0.00474 D11 0.01268 0.00006 0.00000 0.00406 0.00405 0.01673 D12 -3.13249 -0.00004 0.00000 -0.00095 -0.00095 -3.13344 D13 0.00177 -0.00001 0.00000 -0.00022 -0.00022 0.00156 D14 -3.14038 0.00000 0.00000 0.00114 0.00114 -3.13924 D15 -3.13935 -0.00002 0.00000 -0.00144 -0.00143 -3.14079 D16 0.00168 -0.00000 0.00000 -0.00008 -0.00008 0.00160 D17 -0.00142 -0.00001 0.00000 0.00086 0.00086 -0.00056 D18 -3.14038 0.00001 0.00000 0.00178 0.00178 -3.13859 D19 3.14073 -0.00002 0.00000 -0.00048 -0.00048 3.14024 D20 0.00177 -0.00000 0.00000 0.00044 0.00044 0.00221 D21 -0.00067 0.00004 0.00000 -0.00036 -0.00036 -0.00102 D22 -3.13155 0.00006 0.00000 0.00447 0.00447 -3.12709 D23 3.13829 0.00002 0.00000 -0.00128 -0.00128 3.13701 D24 0.00740 0.00004 0.00000 0.00355 0.00355 0.01095 D25 0.00227 -0.00005 0.00000 -0.00074 -0.00074 0.00153 D26 3.13234 -0.00005 0.00000 -0.00565 -0.00565 3.12670 D27 3.13336 -0.00007 0.00000 -0.00547 -0.00547 3.12789 D28 -0.01975 -0.00007 0.00000 -0.01038 -0.01038 -0.03014 D29 -0.02425 -0.00017 0.00000 -0.01695 -0.01696 -0.04122 D30 3.04486 0.00036 0.00000 -0.01186 -0.01185 3.03300 D31 3.12909 -0.00017 0.00000 -0.01197 -0.01198 3.11711 D32 -0.08498 0.00036 0.00000 -0.00687 -0.00687 -0.09186 D33 0.02893 0.00011 0.00000 0.01382 0.01383 0.04276 D34 -3.08767 0.00020 0.00000 0.02428 0.02427 -3.06339 D35 -3.04247 -0.00029 0.00000 0.00889 0.00889 -3.03357 D36 0.12412 -0.00020 0.00000 0.01936 0.01934 0.14346 D37 0.31416 -0.00385 0.00000 0.00000 0.00001 0.31416 D38 -2.89062 0.00293 0.00000 0.09076 0.09075 -2.79987 D39 -2.89855 -0.00335 0.00000 0.00513 0.00514 -2.89342 D40 0.17985 0.00343 0.00000 0.09589 0.09588 0.27573 D41 -0.01297 0.00003 0.00000 -0.00171 -0.00169 -0.01466 D42 3.13425 0.00004 0.00000 0.00064 0.00065 3.13490 D43 3.10559 -0.00005 0.00000 -0.01146 -0.01147 3.09412 D44 -0.03038 -0.00004 0.00000 -0.00911 -0.00913 -0.03950 D45 -3.13778 -0.00003 0.00000 -0.00195 -0.00194 -3.13971 D46 0.02776 -0.00003 0.00000 0.00442 0.00441 0.03217 D47 0.02813 0.00007 0.00000 0.00827 0.00828 0.03641 D48 -3.08953 0.00006 0.00000 0.01463 0.01463 -3.07490 D49 -0.00796 -0.00011 0.00000 -0.00728 -0.00727 -0.01523 D50 3.13721 -0.00001 0.00000 -0.00228 -0.00228 3.13494 D51 3.12800 -0.00012 0.00000 -0.00964 -0.00964 3.11836 D52 -0.01001 -0.00002 0.00000 -0.00464 -0.00464 -0.01466 D53 0.01252 -0.00001 0.00000 0.00404 0.00403 0.01655 D54 -3.13561 -0.00002 0.00000 0.00083 0.00082 -3.13479 D55 -3.12339 0.00000 0.00000 0.00641 0.00642 -3.11697 D56 0.01167 -0.00001 0.00000 0.00320 0.00320 0.01487 D57 0.00925 0.00003 0.00000 0.00232 0.00232 0.01157 D58 3.13963 0.00000 0.00000 -0.00223 -0.00223 3.13740 D59 -3.12563 0.00004 0.00000 0.00561 0.00561 -3.12002 D60 0.00476 0.00001 0.00000 0.00106 0.00106 0.00581 D61 -0.01203 -0.00001 0.00000 -0.00332 -0.00333 -0.01535 D62 3.11954 -0.00002 0.00000 -0.00599 -0.00599 3.11355 D63 3.14069 0.00002 0.00000 0.00119 0.00119 -3.14131 D64 -0.01093 0.00001 0.00000 -0.00147 -0.00147 -0.01240 D65 -0.00755 -0.00004 0.00000 -0.00219 -0.00218 -0.00973 D66 3.11068 -0.00003 0.00000 -0.00849 -0.00850 3.10219 D67 -3.13913 -0.00003 0.00000 0.00048 0.00049 -3.13864 D68 -0.02090 -0.00002 0.00000 -0.00582 -0.00582 -0.02672 Item Value Threshold Converged? Maximum Force 0.003437 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.200022 0.001800 NO RMS Displacement 0.022350 0.001200 NO Predicted change in Energy=-3.062474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002146 0.003406 0.001443 2 6 0 0.000229 0.000423 1.430389 3 6 0 1.176074 0.002677 2.130155 4 6 0 2.410162 0.009978 1.425276 5 6 0 2.451664 0.014193 0.052479 6 6 0 1.248497 0.010122 -0.722631 7 6 0 1.224208 0.031833 -2.149961 8 6 0 -0.020018 -0.004129 -2.850468 9 6 0 -1.255084 -0.008858 -2.100609 10 6 0 -1.207741 0.003993 -0.704587 11 1 0 -2.142946 0.006662 -0.147707 12 6 0 -2.509769 -0.036367 -2.784558 13 6 0 -2.567674 -0.077994 -4.150492 14 6 0 -1.359750 -0.108395 -4.898928 15 6 0 -0.136482 -0.078759 -4.277454 16 1 0 0.751005 -0.141672 -4.894207 17 1 0 -1.405487 -0.167994 -5.982971 18 1 0 -3.524299 -0.102655 -4.664281 19 1 0 -3.419177 -0.032636 -2.188554 20 6 0 2.467924 0.176576 -2.940072 21 8 0 3.614056 -0.010960 -2.559094 22 1 0 2.314257 0.517037 -3.980953 23 1 0 3.399098 0.006221 -0.466367 24 1 0 3.341890 0.008904 1.984864 25 1 0 1.172193 -0.001807 3.216560 26 1 0 -0.956796 -0.004381 1.946543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428951 0.000000 3 C 2.433026 1.368316 0.000000 4 C 2.801173 2.409956 1.421224 0.000000 5 C 2.454365 2.812180 2.438032 1.373431 0.000000 6 C 1.445142 2.488726 2.853714 2.441919 1.431231 7 C 2.476549 3.783915 4.280486 3.766867 2.521448 8 C 2.851977 4.280907 5.122234 4.918125 3.812695 9 C 2.447167 3.747512 4.879552 5.085887 4.286758 10 C 1.397118 2.453024 3.703827 4.198282 3.736910 11 H 2.145991 2.661508 4.025489 4.817164 4.598975 12 C 3.748541 4.905836 6.143400 6.475382 5.715519 13 C 4.881303 6.143819 7.312228 7.475010 6.547306 14 C 5.086180 6.474693 7.473336 7.363546 6.249667 15 C 4.281794 5.710029 6.541169 6.246151 5.045341 16 H 4.955369 6.370586 7.038692 6.535416 5.233186 17 H 6.149143 7.547338 8.515656 8.335045 7.165016 18 H 5.846862 7.041160 8.262503 8.503718 7.614041 19 H 4.058754 4.978974 6.306253 6.858773 6.284202 20 C 3.844964 5.022099 5.235105 4.368908 2.996998 21 O 4.430968 5.382921 5.285167 4.162331 2.858688 22 H 4.635625 5.907980 6.237440 5.430803 4.066977 23 H 3.433267 3.892304 3.418154 2.134555 1.080230 24 H 3.888003 3.387361 2.170693 1.086857 2.127591 25 H 3.422875 2.136331 1.086421 2.177476 3.413020 26 H 2.166756 1.087353 2.140771 3.407100 3.899413 6 7 8 9 10 6 C 0.000000 7 C 1.427702 0.000000 8 C 2.477302 1.428321 0.000000 9 C 2.857814 2.480117 1.444887 0.000000 10 C 2.456311 2.829179 2.452663 1.396883 0.000000 11 H 3.439830 3.917573 3.436839 2.145313 1.088454 12 C 4.286989 3.788133 2.490832 1.429258 2.454218 13 C 5.130415 4.288654 2.861131 2.435096 3.705455 14 C 4.925288 3.775357 2.449886 2.802045 4.198599 15 C 3.816129 2.527832 1.433675 2.448430 3.730928 16 H 4.203878 2.790145 2.188667 3.441834 4.627182 17 H 5.894619 4.652654 3.429133 3.888532 5.284885 18 H 6.191035 5.374775 3.947102 3.424989 4.588790 19 H 4.892641 4.643993 3.463124 2.166010 2.663447 20 C 2.536091 1.480559 2.496104 3.820977 4.305541 21 O 2.994814 2.424994 3.645742 4.890678 5.166153 22 H 3.465468 2.185443 2.645458 4.068470 4.837587 23 H 2.165819 2.750508 4.168261 4.932787 4.612994 24 H 3.422400 4.645630 5.889230 6.150087 5.285103 25 H 3.939947 5.366878 6.183057 5.844999 4.586885 26 H 3.462371 4.641060 4.887624 4.058132 2.662994 11 12 13 14 15 11 H 0.000000 12 C 2.662592 0.000000 13 C 4.026146 1.367794 0.000000 14 C 4.816715 2.407965 1.421324 0.000000 15 C 4.592168 2.804109 2.434504 1.372403 0.000000 16 H 5.561135 3.885146 3.401587 2.111022 1.082578 17 H 5.884272 3.386238 2.171810 1.086642 2.127703 18 H 4.724355 2.137059 1.086149 2.177238 3.409913 19 H 2.407357 1.087317 2.139233 3.404866 3.891236 20 C 5.393171 4.984672 5.185283 4.309224 2.938829 21 O 6.241648 6.128027 6.383637 5.497550 4.126003 22 H 5.900925 5.000884 4.920981 3.838250 2.539490 23 H 5.551198 6.347483 7.013005 6.504411 5.199225 24 H 5.884836 7.549262 8.518984 8.337012 7.164034 25 H 4.723189 7.040700 8.262316 8.501956 7.607812 26 H 2.406856 4.979565 6.306678 6.858110 6.278264 16 17 18 19 20 16 H 0.000000 17 H 2.415897 0.000000 18 H 4.281660 2.496513 0.000000 19 H 4.972210 4.297775 2.478947 0.000000 20 C 2.620636 4.937739 6.241602 5.938561 0.000000 21 O 3.696877 6.078109 7.442871 7.043020 1.222266 22 H 1.926574 4.279467 5.910980 6.032172 1.105875 23 H 5.161399 7.317602 8.097393 7.032518 2.648646 24 H 7.352345 9.276598 9.558668 7.945512 5.004691 25 H 8.122900 9.555282 9.174686 7.092030 6.294034 26 H 7.052042 7.943884 7.092583 4.812810 5.969963 21 22 23 24 25 21 O 0.000000 22 H 1.997484 0.000000 23 H 2.103807 3.713506 0.000000 24 H 4.552144 6.074965 2.451900 0.000000 25 H 6.270642 7.306004 4.303850 2.494950 0.000000 26 H 6.418216 6.790204 4.979565 4.298878 2.479021 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9701087 0.4421448 0.3039966 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4285780946 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000904 0.000821 -0.001145 Rot= 1.000000 0.000185 -0.000115 0.000083 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845640192 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063831 -0.000071404 0.000013113 2 6 0.000030896 0.000002494 0.000025224 3 6 -0.000028533 -0.000041723 0.000003872 4 6 0.000030133 0.000027582 -0.000005859 5 6 -0.000014061 -0.000130834 -0.000052317 6 6 0.000010500 -0.000287228 -0.000057468 7 6 -0.000180638 0.001018583 0.000177291 8 6 0.000143994 -0.000490150 -0.000022450 9 6 0.000006669 0.000169273 0.000013355 10 6 -0.000029828 0.000066021 -0.000013278 11 1 0.000007832 -0.000021288 -0.000007689 12 6 -0.000026792 -0.000034908 -0.000008581 13 6 -0.000024057 -0.000048043 -0.000041907 14 6 -0.000044426 0.000028447 0.000000711 15 6 0.000044676 0.000041975 0.000133454 16 1 0.000045308 0.000127673 -0.000056371 17 1 0.000024673 0.000002492 -0.000009138 18 1 0.000008863 0.000042053 -0.000003946 19 1 0.000018758 0.000009807 0.000014208 20 6 0.000073523 -0.000954664 -0.000297858 21 8 -0.000082618 0.000463973 0.000273345 22 1 -0.000114929 -0.000028844 -0.000074054 23 1 0.000035468 0.000049709 0.000000864 24 1 -0.000000442 0.000030732 -0.000001721 25 1 -0.000001852 0.000013242 0.000003274 26 1 0.000003052 0.000015030 -0.000006073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018583 RMS 0.000192881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560998 RMS 0.000079933 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.94D-04 DEPred=-3.06D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 9.6679D-01 4.3305D-01 Trust test= 9.61D-01 RLast= 1.44D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.01540 0.01564 0.01711 0.01765 Eigenvalues --- 0.01796 0.01839 0.01932 0.01955 0.01987 Eigenvalues --- 0.01995 0.02080 0.02111 0.02133 0.02152 Eigenvalues --- 0.02170 0.02192 0.02221 0.02253 0.02305 Eigenvalues --- 0.02617 0.04420 0.14636 0.15844 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16030 0.16600 0.21655 0.21996 0.22541 Eigenvalues --- 0.22590 0.23271 0.23584 0.24194 0.24648 Eigenvalues --- 0.25426 0.26492 0.32745 0.33667 0.34992 Eigenvalues --- 0.35120 0.35127 0.35176 0.35200 0.35229 Eigenvalues --- 0.35262 0.35629 0.35663 0.36028 0.37284 Eigenvalues --- 0.38137 0.38972 0.39896 0.40210 0.40377 Eigenvalues --- 0.41651 0.41730 0.44797 0.45700 0.48016 Eigenvalues --- 0.48719 0.48847 0.50304 0.50772 0.78210 Eigenvalues --- 0.891031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.88078095D-06 EMin= 6.59638572D-03 Quartic linear search produced a step of -0.03060. Iteration 1 RMS(Cart)= 0.00659970 RMS(Int)= 0.00001345 Iteration 2 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70033 0.00002 -0.00001 0.00002 0.00001 2.70034 R2 2.73092 -0.00006 -0.00001 -0.00025 -0.00026 2.73066 R3 2.64017 0.00008 -0.00002 0.00018 0.00015 2.64032 R4 2.58574 -0.00000 -0.00000 -0.00001 -0.00001 2.58573 R5 2.05480 -0.00001 -0.00000 -0.00002 -0.00002 2.05478 R6 2.68573 0.00003 -0.00002 0.00004 0.00002 2.68575 R7 2.05304 0.00000 0.00000 0.00001 0.00001 2.05305 R8 2.59541 0.00000 0.00002 -0.00001 0.00001 2.59541 R9 2.05386 -0.00000 0.00000 -0.00000 -0.00000 2.05386 R10 2.70463 -0.00001 0.00001 0.00007 0.00008 2.70472 R11 2.04134 0.00003 -0.00002 0.00005 0.00003 2.04137 R12 2.69797 -0.00014 0.00007 -0.00022 -0.00015 2.69782 R13 2.69913 -0.00023 0.00009 -0.00039 -0.00030 2.69884 R14 2.79785 -0.00010 -0.00004 -0.00024 -0.00028 2.79757 R15 2.73044 -0.00002 0.00004 0.00010 0.00014 2.73058 R16 2.70925 -0.00009 0.00002 -0.00020 -0.00017 2.70908 R17 2.63973 0.00005 -0.00003 0.00007 0.00004 2.63976 R18 2.70091 0.00003 0.00001 0.00010 0.00011 2.70101 R19 2.05688 -0.00001 -0.00000 -0.00003 -0.00003 2.05685 R20 2.58476 0.00006 -0.00002 0.00008 0.00007 2.58482 R21 2.05473 -0.00001 -0.00000 -0.00002 -0.00002 2.05471 R22 2.68591 0.00002 -0.00002 -0.00003 -0.00005 2.68587 R23 2.05252 -0.00001 -0.00000 -0.00003 -0.00003 2.05249 R24 2.59347 0.00003 0.00000 0.00007 0.00007 2.59354 R25 2.05346 0.00001 0.00000 0.00003 0.00003 2.05349 R26 2.04578 0.00006 -0.00002 0.00012 0.00010 2.04587 R27 2.30975 -0.00006 0.00004 -0.00006 -0.00002 2.30972 R28 2.08980 0.00008 -0.00006 0.00008 0.00002 2.08982 A1 2.09394 -0.00002 0.00005 -0.00001 0.00004 2.09398 A2 2.10224 0.00006 -0.00005 0.00021 0.00016 2.10241 A3 2.08699 -0.00005 -0.00001 -0.00020 -0.00021 2.08678 A4 2.10927 0.00000 -0.00000 0.00001 0.00001 2.10928 A5 2.06375 -0.00000 -0.00001 -0.00006 -0.00007 2.06369 A6 2.11016 0.00000 0.00001 0.00005 0.00006 2.11022 A7 2.08582 0.00000 -0.00003 -0.00000 -0.00003 2.08579 A8 2.10403 -0.00000 0.00001 -0.00001 -0.00000 2.10403 A9 2.09333 0.00000 0.00002 0.00002 0.00003 2.09337 A10 2.11998 -0.00001 0.00002 -0.00004 -0.00001 2.11997 A11 2.08177 0.00001 -0.00000 0.00004 0.00004 2.08181 A12 2.08143 0.00000 -0.00002 -0.00001 -0.00003 2.08140 A13 2.11286 -0.00002 0.00002 -0.00004 -0.00002 2.11284 A14 2.10200 -0.00001 -0.00001 -0.00021 -0.00023 2.10177 A15 2.06822 0.00003 -0.00001 0.00028 0.00027 2.06850 A16 2.04449 0.00005 -0.00006 0.00008 0.00002 2.04451 A17 2.07860 -0.00001 0.00005 0.00009 0.00015 2.07874 A18 2.15998 -0.00004 0.00001 -0.00016 -0.00015 2.15983 A19 2.09989 0.00012 -0.00007 0.00038 0.00031 2.10020 A20 2.11848 -0.00001 0.00003 -0.00017 -0.00015 2.11834 A21 2.06291 -0.00010 0.00003 -0.00001 0.00001 2.06293 A22 2.08308 -0.00002 -0.00000 -0.00024 -0.00025 2.08283 A23 2.16546 -0.00005 0.00012 0.00046 0.00057 2.16603 A24 2.03414 0.00007 -0.00011 -0.00002 -0.00014 2.03400 A25 2.08249 -0.00003 0.00003 0.00004 0.00007 2.08256 A26 2.09682 -0.00003 0.00007 0.00008 0.00014 2.09696 A27 2.10385 0.00006 -0.00010 -0.00011 -0.00021 2.10365 A28 2.13445 -0.00001 0.00001 0.00007 0.00008 2.13453 A29 2.07473 0.00001 -0.00000 0.00001 0.00001 2.07474 A30 2.07397 0.00000 -0.00001 -0.00008 -0.00009 2.07388 A31 2.11254 -0.00001 0.00001 0.00008 0.00009 2.11264 A32 2.06218 -0.00002 -0.00003 -0.00029 -0.00032 2.06187 A33 2.10842 0.00003 0.00001 0.00023 0.00024 2.10866 A34 2.08350 -0.00001 -0.00005 -0.00018 -0.00024 2.08326 A35 2.10641 0.00001 0.00003 0.00016 0.00019 2.10660 A36 2.09317 0.00000 0.00002 0.00006 0.00008 2.09325 A37 2.11600 0.00001 0.00004 0.00015 0.00019 2.11619 A38 2.08371 0.00002 0.00001 0.00023 0.00024 2.08395 A39 2.08341 -0.00003 -0.00004 -0.00037 -0.00041 2.08300 A40 2.12264 -0.00002 0.00005 0.00008 0.00014 2.12277 A41 2.09842 0.00002 0.00008 0.00056 0.00064 2.09906 A42 2.06175 -0.00001 -0.00013 -0.00054 -0.00068 2.06107 A43 2.22228 -0.00019 0.00003 -0.00094 -0.00088 2.22140 A44 1.99947 -0.00002 0.00007 0.00031 0.00042 1.99989 A45 2.06113 0.00019 -0.00014 0.00062 0.00051 2.06164 D1 -0.00100 -0.00000 0.00003 0.00060 0.00063 -0.00037 D2 3.14133 -0.00002 -0.00001 -0.00046 -0.00047 3.14086 D3 -3.13917 0.00001 0.00009 0.00169 0.00178 -3.13739 D4 0.00315 -0.00000 0.00006 0.00063 0.00069 0.00384 D5 -0.00054 0.00001 -0.00004 0.00030 0.00026 -0.00029 D6 -3.12650 0.00001 -0.00018 -0.00042 -0.00060 -3.12710 D7 3.13766 0.00000 -0.00011 -0.00078 -0.00089 3.13677 D8 0.01170 -0.00001 -0.00025 -0.00150 -0.00174 0.00995 D9 -3.12827 0.00001 -0.00019 -0.00253 -0.00272 -3.13099 D10 0.00474 -0.00000 -0.00003 -0.00194 -0.00198 0.00276 D11 0.01673 0.00002 -0.00012 -0.00144 -0.00157 0.01516 D12 -3.13344 0.00001 0.00003 -0.00086 -0.00083 -3.13427 D13 0.00156 0.00000 0.00001 -0.00028 -0.00027 0.00129 D14 -3.13924 -0.00002 -0.00003 -0.00123 -0.00126 -3.14050 D15 -3.14079 0.00001 0.00004 0.00081 0.00086 -3.13993 D16 0.00160 -0.00000 0.00000 -0.00014 -0.00014 0.00146 D17 -0.00056 -0.00001 -0.00003 -0.00100 -0.00103 -0.00159 D18 -3.13859 -0.00002 -0.00005 -0.00166 -0.00171 -3.14030 D19 3.14024 0.00001 0.00001 -0.00006 -0.00004 3.14020 D20 0.00221 -0.00000 -0.00001 -0.00071 -0.00072 0.00148 D21 -0.00102 0.00003 0.00001 0.00195 0.00196 0.00094 D22 -3.12709 -0.00002 -0.00014 -0.00022 -0.00036 -3.12744 D23 3.13701 0.00004 0.00004 0.00260 0.00264 3.13965 D24 0.01095 -0.00001 -0.00011 0.00043 0.00032 0.01127 D25 0.00153 -0.00003 0.00002 -0.00156 -0.00153 -0.00000 D26 3.12670 -0.00002 0.00017 -0.00080 -0.00063 3.12607 D27 3.12789 0.00002 0.00017 0.00057 0.00073 3.12862 D28 -0.03014 0.00003 0.00032 0.00132 0.00164 -0.02850 D29 -0.04122 -0.00005 0.00052 0.00353 0.00405 -0.03716 D30 3.03300 0.00011 0.00036 0.00696 0.00732 3.04033 D31 3.11711 -0.00006 0.00037 0.00277 0.00313 3.12024 D32 -0.09186 0.00011 0.00021 0.00619 0.00641 -0.08545 D33 0.04276 0.00009 -0.00042 -0.00272 -0.00314 0.03962 D34 -3.06339 -0.00005 -0.00074 -0.00947 -0.01021 -3.07361 D35 -3.03357 -0.00008 -0.00027 -0.00603 -0.00630 -3.03987 D36 0.14346 -0.00022 -0.00059 -0.01278 -0.01338 0.13008 D37 0.31416 -0.00056 -0.00000 0.00000 -0.00000 0.31416 D38 -2.79987 -0.00014 -0.00278 0.00025 -0.00252 -2.80239 D39 -2.89342 -0.00039 -0.00016 0.00337 0.00321 -2.89021 D40 0.27573 0.00003 -0.00293 0.00363 0.00069 0.27643 D41 -0.01466 -0.00007 0.00005 -0.00017 -0.00012 -0.01478 D42 3.13490 -0.00006 -0.00002 -0.00058 -0.00060 3.13430 D43 3.09412 0.00006 0.00035 0.00609 0.00644 3.10056 D44 -0.03950 0.00007 0.00028 0.00569 0.00596 -0.03354 D45 -3.13971 0.00008 0.00006 0.00262 0.00268 -3.13703 D46 0.03217 0.00001 -0.00014 -0.00143 -0.00157 0.03060 D47 0.03641 -0.00005 -0.00025 -0.00395 -0.00421 0.03220 D48 -3.07490 -0.00012 -0.00045 -0.00801 -0.00846 -3.08335 D49 -0.01523 0.00001 0.00022 0.00228 0.00250 -0.01273 D50 3.13494 0.00003 0.00007 0.00169 0.00176 3.13670 D51 3.11836 0.00000 0.00029 0.00269 0.00298 3.12134 D52 -0.01466 0.00002 0.00014 0.00210 0.00224 -0.01241 D53 0.01655 -0.00004 -0.00012 -0.00358 -0.00370 0.01285 D54 -3.13479 -0.00001 -0.00003 -0.00155 -0.00158 -3.13637 D55 -3.11697 -0.00003 -0.00020 -0.00399 -0.00418 -3.12116 D56 0.01487 -0.00000 -0.00010 -0.00196 -0.00206 0.01281 D57 0.01157 -0.00001 -0.00007 -0.00055 -0.00063 0.01094 D58 3.13740 0.00004 0.00007 0.00223 0.00230 3.13970 D59 -3.12002 -0.00004 -0.00017 -0.00263 -0.00280 -3.12282 D60 0.00581 0.00001 -0.00003 0.00016 0.00012 0.00594 D61 -0.01535 0.00003 0.00010 0.00240 0.00250 -0.01285 D62 3.11355 0.00005 0.00018 0.00368 0.00386 3.11741 D63 -3.14131 -0.00002 -0.00004 -0.00037 -0.00040 3.14148 D64 -0.01240 -0.00000 0.00005 0.00091 0.00096 -0.01145 D65 -0.00973 0.00001 0.00007 -0.00003 0.00004 -0.00969 D66 3.10219 0.00007 0.00026 0.00397 0.00423 3.10641 D67 -3.13864 -0.00001 -0.00001 -0.00131 -0.00132 -3.13996 D68 -0.02672 0.00005 0.00018 0.00268 0.00286 -0.02386 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.030457 0.001800 NO RMS Displacement 0.006600 0.001200 NO Predicted change in Energy=-4.302588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002139 0.000262 0.001690 2 6 0 0.000300 -0.000537 1.430644 3 6 0 1.176145 0.006679 2.130363 4 6 0 2.410171 0.016663 1.425385 5 6 0 2.451568 0.017395 0.052576 6 6 0 1.248303 0.009236 -0.722428 7 6 0 1.224052 0.027958 -2.149724 8 6 0 -0.019849 -0.008140 -2.850481 9 6 0 -1.254970 -0.013917 -2.100579 10 6 0 -1.207714 -0.002075 -0.704527 11 1 0 -2.142985 -0.001875 -0.147781 12 6 0 -2.509804 -0.040841 -2.784396 13 6 0 -2.568066 -0.076587 -4.150516 14 6 0 -1.360167 -0.100599 -4.899178 15 6 0 -0.136754 -0.073524 -4.277793 16 1 0 0.750338 -0.127326 -4.896065 17 1 0 -1.405646 -0.151877 -5.983673 18 1 0 -3.524718 -0.098689 -4.664337 19 1 0 -3.418908 -0.039435 -2.187938 20 6 0 2.468341 0.165589 -2.939924 21 8 0 3.613230 -0.026345 -2.557442 22 1 0 2.316506 0.502043 -3.982385 23 1 0 3.399126 0.011873 -0.466112 24 1 0 3.341945 0.021152 1.984880 25 1 0 1.172300 0.005015 3.216781 26 1 0 -0.956718 -0.006678 1.946776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428956 0.000000 3 C 2.433031 1.368309 0.000000 4 C 2.801146 2.409938 1.421237 0.000000 5 C 2.454294 2.812136 2.438036 1.373433 0.000000 6 C 1.445002 2.488639 2.853704 2.441945 1.431274 7 C 2.476468 3.783836 4.280408 3.766751 2.521316 8 C 2.852238 4.281179 5.122443 4.918195 3.812649 9 C 2.447310 3.747722 4.879715 5.085924 4.286663 10 C 1.397197 2.453213 3.703979 4.198330 3.736835 11 H 2.146059 2.661784 4.025746 4.817305 4.598960 12 C 3.748647 4.905997 6.143560 6.475471 5.715507 13 C 4.881671 6.144236 7.312694 7.475441 6.547637 14 C 5.086544 6.475147 7.473877 7.364055 6.250050 15 C 4.282236 5.710548 6.541758 6.246695 5.045768 16 H 4.956865 6.372274 7.040594 6.537317 5.234900 17 H 6.149597 7.547958 8.516358 8.335647 7.165407 18 H 5.847236 7.041604 8.263000 8.504172 7.614378 19 H 4.058369 4.978617 6.305899 6.858383 6.283758 20 C 3.844957 5.022020 5.234771 4.368236 2.996214 21 O 4.429533 5.381335 5.283559 4.160783 2.857196 22 H 4.636891 5.909170 6.237909 5.430318 4.066207 23 H 3.433304 3.892281 3.418092 2.134436 1.080247 24 H 3.887978 3.387365 2.170730 1.086857 2.127577 25 H 3.422884 2.136329 1.086426 2.177512 3.413045 26 H 2.166709 1.087342 2.140791 3.407101 3.899357 6 7 8 9 10 6 C 0.000000 7 C 1.427625 0.000000 8 C 2.477322 1.428164 0.000000 9 C 2.857659 2.479863 1.444960 0.000000 10 C 2.456109 2.828955 2.452790 1.396902 0.000000 11 H 3.439647 3.917346 3.436907 2.145259 1.088438 12 C 4.286909 3.788037 2.491046 1.429314 2.454139 13 C 5.130675 4.288853 2.861501 2.435239 3.705530 14 C 4.925589 3.775475 2.449931 2.801917 4.198577 15 C 3.816524 2.527997 1.433583 2.448310 3.730991 16 H 4.205457 2.791220 2.189020 3.442218 4.628029 17 H 5.894922 4.652613 3.428992 3.888464 5.284978 18 H 6.191287 5.374955 3.947452 3.425171 4.588893 19 H 4.892131 4.643606 3.463169 2.165850 2.662946 20 C 2.535790 1.480410 2.495851 3.820965 4.305635 21 O 2.993564 2.424326 3.644924 4.889607 5.164823 22 H 3.465724 2.185603 2.645761 4.069749 4.839279 23 H 2.166043 2.750592 4.168334 4.932825 4.613027 24 H 3.422425 4.645478 5.889247 6.150109 5.285154 25 H 3.939944 5.366804 6.183289 5.845196 4.587066 26 H 3.462227 4.640934 4.887883 4.058336 2.663161 11 12 13 14 15 11 H 0.000000 12 C 2.662295 0.000000 13 C 4.025937 1.367829 0.000000 14 C 4.816464 2.407808 1.421299 0.000000 15 C 4.592069 2.804045 2.434644 1.372441 0.000000 16 H 5.561768 3.885248 3.401504 2.110677 1.082630 17 H 5.884199 3.386276 2.171947 1.086658 2.127499 18 H 4.724177 2.137189 1.086132 2.177254 3.410037 19 H 2.406581 1.087305 2.139398 3.404846 3.891168 20 C 5.393369 4.984850 5.185517 4.308945 2.938297 21 O 6.240279 6.127256 6.383482 5.497629 4.126041 22 H 5.902981 5.002317 4.921598 3.836876 2.537130 23 H 5.551262 6.347651 7.013561 6.505044 5.199870 24 H 5.885000 7.549358 8.519441 8.337562 7.164592 25 H 4.723498 7.040889 8.262812 8.502549 7.608445 26 H 2.407160 4.979682 6.307004 6.858475 6.278699 16 17 18 19 20 16 H 0.000000 17 H 2.414904 0.000000 18 H 4.281428 2.496786 0.000000 19 H 4.972352 4.298077 2.479367 0.000000 20 C 2.619890 4.936899 6.241811 5.938620 0.000000 21 O 3.698041 6.078152 7.442752 7.041851 1.222253 22 H 1.919322 4.276351 5.911501 6.033921 1.105885 23 H 5.163326 7.318205 8.097959 7.032275 2.647590 24 H 7.354310 9.277251 9.559159 7.945138 5.003772 25 H 8.124890 9.556085 9.175225 7.091696 6.293689 26 H 7.053586 7.944472 7.092948 4.812412 5.969970 21 22 23 24 25 21 O 0.000000 22 H 1.997787 0.000000 23 H 2.102609 3.711672 0.000000 24 H 4.550664 6.073799 2.451676 0.000000 25 H 6.269033 7.306452 4.303778 2.495036 0.000000 26 H 6.416603 6.791741 4.979533 4.298922 2.479065 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704963 0.4421057 0.3039905 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4546275331 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000264 -0.000236 0.000270 Rot= 1.000000 0.000319 0.000019 0.000512 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845643361 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019736 0.000033328 -0.000011627 2 6 0.000007115 0.000008362 0.000006719 3 6 -0.000021104 -0.000001122 0.000000397 4 6 0.000016108 0.000020921 -0.000010042 5 6 -0.000011492 0.000041733 0.000001505 6 6 0.000108509 -0.000555521 -0.000033654 7 6 -0.000128759 0.000946103 0.000118074 8 6 0.000010867 0.000118214 -0.000008569 9 6 -0.000020632 -0.000049925 0.000029261 10 6 0.000013673 -0.000015512 -0.000010098 11 1 0.000000517 0.000005000 0.000002873 12 6 0.000002764 0.000019216 -0.000013698 13 6 0.000005678 0.000006673 0.000026802 14 6 0.000015330 0.000000110 -0.000001776 15 6 -0.000015622 -0.000021326 -0.000037252 16 1 -0.000037164 -0.000028027 0.000008366 17 1 -0.000006670 -0.000004036 0.000002108 18 1 -0.000001726 -0.000012730 0.000001638 19 1 -0.000004381 -0.000003145 -0.000005197 20 6 0.000081487 -0.001027904 -0.000242948 21 8 -0.000008636 0.000563173 0.000140159 22 1 0.000023306 -0.000010226 0.000012580 23 1 -0.000005355 -0.000002986 0.000018837 24 1 -0.000002677 -0.000022914 0.000001537 25 1 -0.000000784 -0.000007788 0.000000010 26 1 -0.000000614 0.000000325 0.000003994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027904 RMS 0.000187347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610364 RMS 0.000070667 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 4 out of 61 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= -3.17D-06 DEPred=-4.30D-06 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 9.6679D-01 8.6055D-02 Trust test= 7.37D-01 RLast= 2.87D-02 DXMaxT set to 5.75D-01 ITU= 1 1 0 Eigenvalues --- 0.00737 0.01540 0.01566 0.01711 0.01771 Eigenvalues --- 0.01808 0.01859 0.01932 0.01954 0.01987 Eigenvalues --- 0.02004 0.02079 0.02111 0.02135 0.02153 Eigenvalues --- 0.02178 0.02195 0.02225 0.02300 0.02434 Eigenvalues --- 0.02604 0.04443 0.14607 0.15844 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16021 Eigenvalues --- 0.16030 0.16605 0.21658 0.21995 0.22538 Eigenvalues --- 0.22591 0.23260 0.23578 0.24175 0.24635 Eigenvalues --- 0.25347 0.26589 0.32751 0.33672 0.34992 Eigenvalues --- 0.35120 0.35126 0.35176 0.35201 0.35229 Eigenvalues --- 0.35262 0.35627 0.35759 0.36039 0.37292 Eigenvalues --- 0.38140 0.38969 0.39891 0.40216 0.40387 Eigenvalues --- 0.41654 0.41727 0.44800 0.45700 0.48284 Eigenvalues --- 0.48727 0.49047 0.50301 0.51089 0.78310 Eigenvalues --- 0.890711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.21491576D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80262 0.19738 Iteration 1 RMS(Cart)= 0.00132254 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70034 0.00000 -0.00000 0.00001 0.00001 2.70035 R2 2.73066 0.00002 0.00005 0.00002 0.00007 2.73073 R3 2.64032 -0.00003 -0.00003 -0.00001 -0.00004 2.64028 R4 2.58573 -0.00002 0.00000 -0.00004 -0.00004 2.58569 R5 2.05478 0.00000 0.00000 0.00000 0.00001 2.05479 R6 2.68575 0.00001 -0.00000 0.00002 0.00002 2.68577 R7 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R8 2.59541 -0.00000 -0.00000 0.00001 0.00000 2.59542 R9 2.05386 -0.00000 0.00000 -0.00000 -0.00000 2.05386 R10 2.70472 0.00001 -0.00002 0.00002 0.00000 2.70472 R11 2.04137 -0.00001 -0.00001 -0.00002 -0.00003 2.04134 R12 2.69782 0.00001 0.00003 -0.00002 0.00001 2.69783 R13 2.69884 0.00006 0.00006 -0.00002 0.00004 2.69888 R14 2.79757 0.00008 0.00006 0.00015 0.00021 2.79777 R15 2.73058 0.00003 -0.00003 0.00005 0.00002 2.73060 R16 2.70908 0.00004 0.00003 0.00002 0.00005 2.70913 R17 2.63976 -0.00003 -0.00001 -0.00003 -0.00004 2.63972 R18 2.70101 -0.00001 -0.00002 0.00001 -0.00001 2.70100 R19 2.05685 0.00000 0.00001 -0.00000 0.00000 2.05685 R20 2.58482 -0.00003 -0.00001 -0.00003 -0.00004 2.58478 R21 2.05471 0.00000 0.00000 -0.00000 0.00000 2.05471 R22 2.68587 -0.00001 0.00001 -0.00000 0.00000 2.68587 R23 2.05249 0.00000 0.00001 -0.00000 0.00000 2.05250 R24 2.59354 -0.00001 -0.00001 -0.00000 -0.00002 2.59352 R25 2.05349 -0.00000 -0.00001 0.00000 -0.00000 2.05348 R26 2.04587 -0.00003 -0.00002 -0.00003 -0.00005 2.04583 R27 2.30972 -0.00005 0.00000 -0.00006 -0.00005 2.30967 R28 2.08982 -0.00002 -0.00000 0.00002 0.00002 2.08984 A1 2.09398 0.00001 -0.00001 0.00004 0.00003 2.09402 A2 2.10241 -0.00003 -0.00003 -0.00005 -0.00009 2.10232 A3 2.08678 0.00001 0.00004 0.00001 0.00005 2.08684 A4 2.10928 0.00000 -0.00000 0.00001 0.00001 2.10929 A5 2.06369 0.00000 0.00001 0.00000 0.00002 2.06370 A6 2.11022 -0.00000 -0.00001 -0.00001 -0.00002 2.11019 A7 2.08579 -0.00000 0.00001 -0.00002 -0.00002 2.08577 A8 2.10403 0.00000 0.00000 0.00000 0.00000 2.10403 A9 2.09337 0.00000 -0.00001 0.00002 0.00002 2.09338 A10 2.11997 0.00000 0.00000 0.00001 0.00002 2.11998 A11 2.08181 -0.00001 -0.00001 -0.00002 -0.00003 2.08178 A12 2.08140 0.00000 0.00001 0.00001 0.00001 2.08141 A13 2.11284 0.00001 0.00000 0.00003 0.00003 2.11287 A14 2.10177 -0.00002 0.00004 -0.00012 -0.00007 2.10170 A15 2.06850 0.00001 -0.00005 0.00009 0.00004 2.06854 A16 2.04451 -0.00002 -0.00000 -0.00006 -0.00007 2.04444 A17 2.07874 -0.00001 -0.00003 -0.00006 -0.00008 2.07866 A18 2.15983 0.00004 0.00003 0.00011 0.00014 2.15998 A19 2.10020 0.00000 -0.00006 0.00007 0.00000 2.10021 A20 2.11834 -0.00008 0.00003 -0.00012 -0.00009 2.11825 A21 2.06293 0.00008 -0.00000 0.00006 0.00006 2.06299 A22 2.08283 -0.00003 0.00005 -0.00004 0.00001 2.08283 A23 2.16603 0.00006 -0.00011 0.00009 -0.00002 2.16601 A24 2.03400 -0.00004 0.00003 -0.00004 -0.00002 2.03399 A25 2.08256 0.00001 -0.00001 -0.00001 -0.00002 2.08254 A26 2.09696 0.00001 -0.00003 0.00002 -0.00001 2.09695 A27 2.10365 -0.00002 0.00004 -0.00001 0.00003 2.10368 A28 2.13453 0.00001 -0.00002 0.00002 0.00000 2.13454 A29 2.07474 -0.00001 -0.00000 -0.00002 -0.00002 2.07472 A30 2.07388 -0.00000 0.00002 -0.00000 0.00002 2.07390 A31 2.11264 0.00000 -0.00002 0.00001 -0.00001 2.11262 A32 2.06187 0.00000 0.00006 -0.00000 0.00006 2.06193 A33 2.10866 -0.00001 -0.00005 -0.00000 -0.00005 2.10860 A34 2.08326 0.00001 0.00005 -0.00001 0.00004 2.08330 A35 2.10660 -0.00000 -0.00004 0.00001 -0.00003 2.10657 A36 2.09325 -0.00000 -0.00002 0.00000 -0.00002 2.09324 A37 2.11619 0.00000 -0.00004 0.00001 -0.00003 2.11616 A38 2.08395 -0.00001 -0.00005 0.00000 -0.00005 2.08390 A39 2.08300 0.00000 0.00008 -0.00001 0.00007 2.08307 A40 2.12277 0.00001 -0.00003 0.00002 -0.00001 2.12276 A41 2.09906 0.00001 -0.00013 0.00008 -0.00005 2.09901 A42 2.06107 -0.00002 0.00013 -0.00009 0.00004 2.06111 A43 2.22140 -0.00002 0.00017 -0.00012 0.00005 2.22145 A44 1.99989 0.00002 -0.00008 0.00003 -0.00005 1.99983 A45 2.06164 -0.00002 -0.00010 0.00010 0.00000 2.06164 D1 -0.00037 -0.00001 -0.00012 -0.00004 -0.00017 -0.00054 D2 3.14086 0.00001 0.00009 0.00008 0.00017 3.14103 D3 -3.13739 -0.00003 -0.00035 -0.00015 -0.00051 -3.13789 D4 0.00384 -0.00001 -0.00014 -0.00003 -0.00016 0.00368 D5 -0.00029 -0.00000 -0.00005 -0.00028 -0.00033 -0.00061 D6 -3.12710 0.00002 0.00012 0.00006 0.00018 -3.12692 D7 3.13677 0.00002 0.00018 -0.00017 0.00001 3.13678 D8 0.00995 0.00004 0.00034 0.00017 0.00052 0.01047 D9 -3.13099 0.00004 0.00054 0.00010 0.00063 -3.13035 D10 0.00276 0.00001 0.00039 0.00006 0.00045 0.00321 D11 0.01516 0.00002 0.00031 -0.00001 0.00030 0.01546 D12 -3.13427 -0.00001 0.00016 -0.00005 0.00011 -3.13416 D13 0.00129 0.00001 0.00005 0.00030 0.00035 0.00163 D14 -3.14050 0.00001 0.00025 0.00021 0.00046 -3.14005 D15 -3.13993 -0.00001 -0.00017 0.00017 -0.00000 -3.13993 D16 0.00146 -0.00000 0.00003 0.00008 0.00011 0.00157 D17 -0.00159 0.00000 0.00020 -0.00023 -0.00002 -0.00161 D18 -3.14030 0.00001 0.00034 0.00005 0.00039 -3.13992 D19 3.14020 -0.00000 0.00001 -0.00014 -0.00013 3.14007 D20 0.00148 0.00000 0.00014 0.00014 0.00028 0.00177 D21 0.00094 -0.00001 -0.00039 -0.00011 -0.00049 0.00044 D22 -3.12744 -0.00000 0.00007 -0.00006 0.00001 -3.12743 D23 3.13965 -0.00002 -0.00052 -0.00038 -0.00090 3.13875 D24 0.01127 -0.00001 -0.00006 -0.00034 -0.00040 0.01087 D25 -0.00000 0.00001 0.00030 0.00035 0.00065 0.00065 D26 3.12607 -0.00001 0.00012 -0.00001 0.00012 3.12618 D27 3.12862 0.00000 -0.00015 0.00030 0.00016 3.12878 D28 -0.02850 -0.00002 -0.00032 -0.00006 -0.00038 -0.02888 D29 -0.03716 -0.00009 -0.00080 -0.00025 -0.00105 -0.03821 D30 3.04033 0.00008 -0.00145 -0.00012 -0.00157 3.03876 D31 3.12024 -0.00006 -0.00062 0.00012 -0.00050 3.11974 D32 -0.08545 0.00010 -0.00126 0.00024 -0.00102 -0.08647 D33 0.03962 0.00007 0.00062 0.00016 0.00078 0.04040 D34 -3.07361 0.00010 0.00202 0.00010 0.00211 -3.07150 D35 -3.03987 -0.00008 0.00124 0.00004 0.00129 -3.03859 D36 0.13008 -0.00006 0.00264 -0.00002 0.00262 0.13270 D37 0.31416 -0.00061 0.00000 0.00000 -0.00000 0.31416 D38 -2.80239 -0.00008 0.00050 -0.00041 0.00009 -2.80231 D39 -2.89021 -0.00045 -0.00063 0.00012 -0.00051 -2.89072 D40 0.27643 0.00008 -0.00014 -0.00029 -0.00043 0.27600 D41 -0.01478 -0.00002 0.00002 0.00000 0.00003 -0.01476 D42 3.13430 -0.00001 0.00012 -0.00008 0.00004 3.13434 D43 3.10056 -0.00003 -0.00127 0.00006 -0.00121 3.09935 D44 -0.03354 -0.00003 -0.00118 -0.00002 -0.00119 -0.03473 D45 -3.13703 -0.00000 -0.00053 0.00004 -0.00049 -3.13752 D46 0.03060 0.00001 0.00031 -0.00008 0.00023 0.03083 D47 0.03220 0.00002 0.00083 -0.00003 0.00080 0.03301 D48 -3.08335 0.00003 0.00167 -0.00014 0.00153 -3.08182 D49 -0.01273 -0.00003 -0.00049 -0.00008 -0.00057 -0.01330 D50 3.13670 -0.00000 -0.00035 -0.00004 -0.00038 3.13632 D51 3.12134 -0.00004 -0.00059 0.00001 -0.00058 3.12076 D52 -0.01241 -0.00001 -0.00044 0.00005 -0.00040 -0.01281 D53 0.01285 0.00002 0.00073 0.00009 0.00082 0.01367 D54 -3.13637 0.00000 0.00031 0.00002 0.00033 -3.13604 D55 -3.12116 0.00003 0.00083 0.00001 0.00083 -3.12032 D56 0.01281 0.00001 0.00041 -0.00007 0.00034 0.01315 D57 0.01094 -0.00000 0.00012 -0.00012 0.00001 0.01095 D58 3.13970 -0.00002 -0.00045 -0.00007 -0.00053 3.13917 D59 -3.12282 0.00002 0.00055 -0.00004 0.00051 -3.12231 D60 0.00594 0.00000 -0.00002 0.00000 -0.00002 0.00592 D61 -0.01285 -0.00001 -0.00049 0.00007 -0.00042 -0.01328 D62 3.11741 -0.00001 -0.00076 0.00004 -0.00072 3.11669 D63 3.14148 0.00001 0.00008 0.00003 0.00011 3.14158 D64 -0.01145 0.00000 -0.00019 -0.00000 -0.00019 -0.01164 D65 -0.00969 -0.00000 -0.00001 0.00000 -0.00001 -0.00970 D66 3.10641 -0.00001 -0.00083 0.00011 -0.00072 3.10569 D67 -3.13996 0.00000 0.00026 0.00003 0.00029 -3.13967 D68 -0.02386 -0.00001 -0.00057 0.00014 -0.00042 -0.02428 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006194 0.001800 NO RMS Displacement 0.001323 0.001200 NO Predicted change in Energy=-2.615343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002075 0.000962 0.001589 2 6 0 0.000287 -0.000293 1.430548 3 6 0 1.176080 0.005747 2.130329 4 6 0 2.410148 0.015383 1.425401 5 6 0 2.451620 0.016909 0.052592 6 6 0 1.248419 0.009358 -0.722520 7 6 0 1.224088 0.028774 -2.149812 8 6 0 -0.019854 -0.007366 -2.850539 9 6 0 -1.254967 -0.012914 -2.100604 10 6 0 -1.207655 -0.000781 -0.704577 11 1 0 -2.142896 -0.000045 -0.147781 12 6 0 -2.509804 -0.039924 -2.784400 13 6 0 -2.568057 -0.076928 -4.150466 14 6 0 -1.360183 -0.102192 -4.899133 15 6 0 -0.136769 -0.074590 -4.277791 16 1 0 0.750306 -0.130083 -4.895897 17 1 0 -1.405753 -0.155154 -5.983540 18 1 0 -3.524722 -0.099581 -4.664243 19 1 0 -3.418941 -0.038027 -2.187995 20 6 0 2.468391 0.167849 -2.939942 21 8 0 3.613415 -0.023311 -2.557568 22 1 0 2.316273 0.504795 -3.982212 23 1 0 3.399227 0.011096 -0.465970 24 1 0 3.341887 0.018568 1.984958 25 1 0 1.172175 0.003314 3.216745 26 1 0 -0.956755 -0.006146 1.946645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428962 0.000000 3 C 2.433024 1.368290 0.000000 4 C 2.801119 2.409917 1.421246 0.000000 5 C 2.454277 2.812133 2.438056 1.373436 0.000000 6 C 1.445040 2.488700 2.853768 2.441969 1.431275 7 C 2.476445 3.783849 4.280472 3.766837 2.521420 8 C 2.852196 4.281140 5.122448 4.918240 3.812734 9 C 2.447273 3.747647 4.879665 5.085920 4.286716 10 C 1.397174 2.453138 3.703907 4.198281 3.736832 11 H 2.146026 2.661646 4.025596 4.817193 4.598915 12 C 3.748614 4.905906 6.143483 6.475446 5.715547 13 C 4.881587 6.144102 7.312577 7.475382 6.547646 14 C 5.086470 6.475039 7.473795 7.364030 6.250089 15 C 4.282166 5.710468 6.541714 6.246701 5.045825 16 H 4.956674 6.372070 7.040425 6.537204 5.234847 17 H 6.149509 7.547824 8.516256 8.335622 7.165461 18 H 5.847148 7.041451 8.262859 8.504096 7.614379 19 H 4.058419 4.978594 6.305875 6.858408 6.283847 20 C 3.844952 5.022050 5.234882 4.368392 2.996385 21 O 4.429633 5.381477 5.283732 4.160936 2.857327 22 H 4.636730 5.909051 6.237968 5.430526 4.066447 23 H 3.433303 3.892262 3.418066 2.134380 1.080231 24 H 3.887949 3.387332 2.170718 1.086854 2.127584 25 H 3.422879 2.136313 1.086426 2.177530 3.413068 26 H 2.166727 1.087346 2.140764 3.407080 3.899358 6 7 8 9 10 6 C 0.000000 7 C 1.427632 0.000000 8 C 2.477349 1.428186 0.000000 9 C 2.857718 2.479895 1.444970 0.000000 10 C 2.456160 2.828949 2.452767 1.396881 0.000000 11 H 3.439685 3.917339 3.436897 2.145251 1.088439 12 C 4.286958 3.788056 2.491041 1.429308 2.454136 13 C 5.130668 4.288841 2.861466 2.435208 3.705488 14 C 4.925581 3.775497 2.449941 2.801929 4.198553 15 C 3.816510 2.528025 1.433610 2.448329 3.730965 16 H 4.205310 2.791180 2.188994 3.442167 4.627903 17 H 5.894915 4.652673 3.429031 3.888465 5.284934 18 H 6.191278 5.374945 3.947420 3.425134 4.588847 19 H 4.892250 4.643667 3.463192 2.165883 2.663025 20 C 2.535825 1.480518 2.496008 3.821068 4.305648 21 O 2.993606 2.424430 3.645097 4.889793 5.164959 22 H 3.465742 2.185670 2.645842 4.069672 4.839067 23 H 2.166056 2.750793 4.168527 4.932964 4.613072 24 H 3.422445 4.645589 5.889313 6.150112 5.285102 25 H 3.940008 5.366869 6.183283 5.845125 4.586979 26 H 3.462293 4.640933 4.887818 4.058227 2.663073 11 12 13 14 15 11 H 0.000000 12 C 2.662324 0.000000 13 C 4.025936 1.367809 0.000000 14 C 4.816473 2.407821 1.421302 0.000000 15 C 4.592068 2.804053 2.434621 1.372432 0.000000 16 H 5.561666 3.885210 3.401474 2.110676 1.082606 17 H 5.884176 3.386252 2.171918 1.086656 2.127532 18 H 4.724169 2.137154 1.086134 2.177248 3.410014 19 H 2.406700 1.087306 2.139348 3.404830 3.891174 20 C 5.393359 4.984956 5.185662 4.309215 2.938618 21 O 6.240412 6.127441 6.383635 5.497802 4.126218 22 H 5.902704 5.002248 4.921727 3.837383 2.537808 23 H 5.551261 6.347784 7.013682 6.505210 5.200056 24 H 5.884877 7.549336 8.519389 8.337551 7.164618 25 H 4.723320 7.040780 8.262662 8.502438 7.608382 26 H 2.406988 4.979547 6.306827 6.858328 6.278588 16 17 18 19 20 16 H 0.000000 17 H 2.414992 0.000000 18 H 4.281408 2.496730 0.000000 19 H 4.972306 4.298001 2.479271 0.000000 20 C 2.620370 4.937288 6.241966 5.938728 0.000000 21 O 3.698186 6.078382 7.442909 7.042076 1.222225 22 H 1.920975 4.277187 5.911655 6.033784 1.105893 23 H 5.163426 7.318405 8.098075 7.032439 2.647935 24 H 7.354220 9.277242 9.559087 7.945158 5.003990 25 H 8.124699 9.555945 9.175043 7.091634 6.293810 26 H 7.053354 7.944284 7.092745 4.812341 5.969978 21 22 23 24 25 21 O 0.000000 22 H 1.997770 0.000000 23 H 2.102817 3.712208 0.000000 24 H 4.550826 6.074160 2.451610 0.000000 25 H 6.269215 7.306533 4.303744 2.495032 0.000000 26 H 6.416751 6.791548 4.979517 4.298884 2.479030 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704321 0.4421062 0.3039892 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4474457253 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000056 0.000073 -0.000050 Rot= 1.000000 -0.000062 -0.000002 -0.000103 Ang= -0.01 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) = -652.845643632 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002211 -0.000000585 -0.000001397 2 6 0.000000420 -0.000002220 0.000001764 3 6 -0.000003934 0.000001530 0.000002766 4 6 0.000005292 -0.000001815 -0.000005089 5 6 -0.000007863 -0.000000618 -0.000002074 6 6 0.000066620 -0.000455146 -0.000018005 7 6 -0.000084582 0.000962273 0.000101900 8 6 0.000015518 0.000001719 -0.000003417 9 6 -0.000007546 0.000000459 0.000008662 10 6 0.000001325 -0.000001841 -0.000003359 11 1 0.000000172 0.000001081 0.000001115 12 6 0.000000723 -0.000000745 -0.000001620 13 6 -0.000000328 -0.000000592 0.000002880 14 6 0.000001476 0.000000130 -0.000000017 15 6 -0.000001943 0.000000732 -0.000000312 16 1 -0.000003020 -0.000000952 -0.000001066 17 1 -0.000000343 -0.000001220 0.000000553 18 1 -0.000000731 -0.000000572 0.000000176 19 1 -0.000000555 -0.000000372 0.000000403 20 6 0.000001345 -0.001061991 -0.000249612 21 8 0.000016572 0.000557734 0.000160709 22 1 -0.000000251 -0.000000735 0.000002951 23 1 0.000002885 0.000001513 0.000003317 24 1 0.000000143 0.000000522 -0.000000822 25 1 0.000001023 0.000000170 -0.000000136 26 1 -0.000000204 0.000001540 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061991 RMS 0.000185478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612834 RMS 0.000068189 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 4 out of 61 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= -2.71D-07 DEPred=-2.62D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.81D-03 DXMaxT set to 5.75D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00732 0.01540 0.01565 0.01708 0.01772 Eigenvalues --- 0.01816 0.01864 0.01930 0.01954 0.01987 Eigenvalues --- 0.02002 0.02079 0.02110 0.02134 0.02155 Eigenvalues --- 0.02179 0.02196 0.02226 0.02299 0.02452 Eigenvalues --- 0.02620 0.04474 0.14596 0.15829 0.15954 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16031 0.16605 0.21657 0.21988 0.22520 Eigenvalues --- 0.22590 0.23254 0.23567 0.23926 0.24590 Eigenvalues --- 0.25171 0.26551 0.32649 0.33643 0.34991 Eigenvalues --- 0.35118 0.35126 0.35174 0.35200 0.35229 Eigenvalues --- 0.35262 0.35396 0.35638 0.36013 0.37200 Eigenvalues --- 0.38139 0.38962 0.39881 0.40211 0.40374 Eigenvalues --- 0.41641 0.41719 0.44740 0.45704 0.48343 Eigenvalues --- 0.48727 0.49185 0.50292 0.51164 0.77303 Eigenvalues --- 0.883481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.34224579D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98592 0.00595 0.00812 Iteration 1 RMS(Cart)= 0.00005295 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70035 0.00000 -0.00000 0.00000 0.00000 2.70035 R2 2.73073 0.00000 0.00000 0.00001 0.00001 2.73074 R3 2.64028 0.00000 -0.00000 -0.00000 -0.00000 2.64027 R4 2.58569 -0.00000 0.00000 -0.00000 -0.00000 2.58569 R5 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R6 2.68577 0.00000 -0.00000 0.00001 0.00001 2.68577 R7 2.05305 -0.00000 -0.00000 0.00000 -0.00000 2.05305 R8 2.59542 -0.00000 -0.00000 -0.00000 -0.00000 2.59541 R9 2.05386 -0.00000 0.00000 -0.00000 -0.00000 2.05386 R10 2.70472 -0.00000 -0.00000 -0.00000 -0.00000 2.70471 R11 2.04134 0.00000 0.00000 -0.00000 -0.00000 2.04134 R12 2.69783 -0.00001 0.00000 -0.00002 -0.00002 2.69782 R13 2.69888 -0.00001 0.00000 -0.00003 -0.00002 2.69886 R14 2.79777 0.00001 -0.00000 0.00005 0.00005 2.79782 R15 2.73060 0.00001 -0.00000 0.00002 0.00002 2.73062 R16 2.70913 0.00000 0.00000 -0.00000 -0.00000 2.70913 R17 2.63972 -0.00000 0.00000 -0.00001 -0.00001 2.63971 R18 2.70100 -0.00000 -0.00000 -0.00000 -0.00000 2.70100 R19 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R20 2.58478 -0.00000 0.00000 -0.00000 -0.00000 2.58478 R21 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R22 2.68587 0.00000 0.00000 0.00000 0.00000 2.68587 R23 2.05250 0.00000 0.00000 0.00000 0.00000 2.05250 R24 2.59352 -0.00000 -0.00000 -0.00000 -0.00000 2.59352 R25 2.05348 -0.00000 -0.00000 -0.00000 -0.00000 2.05348 R26 2.04583 -0.00000 -0.00000 -0.00000 -0.00000 2.04583 R27 2.30967 -0.00002 0.00000 -0.00003 -0.00003 2.30964 R28 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A1 2.09402 0.00000 -0.00000 0.00001 0.00001 2.09403 A2 2.10232 -0.00000 -0.00000 -0.00002 -0.00002 2.10231 A3 2.08684 0.00000 0.00000 0.00000 0.00001 2.08684 A4 2.10929 -0.00000 -0.00000 -0.00000 -0.00000 2.10929 A5 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A6 2.11019 0.00000 -0.00000 0.00000 0.00000 2.11020 A7 2.08577 -0.00000 0.00000 -0.00001 -0.00001 2.08576 A8 2.10403 0.00000 -0.00000 0.00001 0.00001 2.10404 A9 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09339 A10 2.11998 0.00000 -0.00000 0.00001 0.00001 2.11999 A11 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A12 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 A13 2.11287 0.00000 -0.00000 0.00001 0.00001 2.11288 A14 2.10170 -0.00000 0.00000 -0.00004 -0.00004 2.10166 A15 2.06854 0.00000 -0.00000 0.00003 0.00003 2.06857 A16 2.04444 0.00000 0.00000 -0.00001 -0.00001 2.04443 A17 2.07866 -0.00001 -0.00000 -0.00002 -0.00002 2.07864 A18 2.15998 0.00001 -0.00000 0.00004 0.00004 2.16001 A19 2.10021 0.00002 -0.00000 0.00003 0.00003 2.10024 A20 2.11825 -0.00002 0.00000 -0.00005 -0.00005 2.11820 A21 2.06299 0.00001 -0.00000 0.00002 0.00002 2.06300 A22 2.08283 -0.00001 0.00000 -0.00001 -0.00001 2.08282 A23 2.16601 0.00001 -0.00000 0.00002 0.00001 2.16602 A24 2.03399 -0.00000 0.00000 -0.00000 -0.00000 2.03399 A25 2.08254 -0.00000 -0.00000 -0.00000 -0.00001 2.08253 A26 2.09695 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A27 2.10368 0.00000 0.00000 0.00001 0.00001 2.10368 A28 2.13454 0.00000 -0.00000 0.00000 0.00000 2.13454 A29 2.07472 -0.00000 0.00000 -0.00001 -0.00001 2.07472 A30 2.07390 0.00000 0.00000 0.00000 0.00000 2.07390 A31 2.11262 -0.00000 -0.00000 -0.00000 -0.00000 2.11262 A32 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 A33 2.10860 -0.00000 -0.00000 0.00000 -0.00000 2.10860 A34 2.08330 0.00000 0.00000 0.00000 0.00000 2.08331 A35 2.10657 -0.00000 -0.00000 0.00000 -0.00000 2.10657 A36 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A37 2.11616 0.00000 -0.00000 0.00000 0.00000 2.11616 A38 2.08390 -0.00000 -0.00000 0.00000 -0.00000 2.08390 A39 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12276 A41 2.09901 0.00000 -0.00000 0.00001 0.00001 2.09902 A42 2.06111 -0.00000 0.00000 -0.00001 -0.00001 2.06111 A43 2.22145 -0.00002 0.00001 -0.00004 -0.00004 2.22142 A44 1.99983 0.00000 -0.00000 0.00001 0.00000 1.99984 A45 2.06164 0.00000 -0.00000 0.00004 0.00003 2.06167 D1 -0.00054 -0.00000 -0.00000 -0.00002 -0.00002 -0.00056 D2 3.14103 -0.00000 0.00000 -0.00005 -0.00004 3.14099 D3 -3.13789 -0.00002 -0.00001 -0.00001 -0.00002 -3.13791 D4 0.00368 -0.00001 -0.00000 -0.00004 -0.00004 0.00363 D5 -0.00061 0.00001 0.00000 0.00002 0.00002 -0.00059 D6 -3.12692 0.00002 0.00000 -0.00003 -0.00003 -3.12695 D7 3.13678 0.00002 0.00001 0.00001 0.00002 3.13680 D8 0.01047 0.00003 0.00001 -0.00004 -0.00003 0.01044 D9 -3.13035 0.00003 0.00001 0.00002 0.00003 -3.13032 D10 0.00321 0.00001 0.00001 0.00002 0.00003 0.00324 D11 0.01546 0.00002 0.00001 0.00002 0.00003 0.01549 D12 -3.13416 -0.00000 0.00001 0.00003 0.00003 -3.13413 D13 0.00163 -0.00000 -0.00000 0.00000 -0.00000 0.00163 D14 -3.14005 0.00000 0.00000 0.00000 0.00001 -3.14004 D15 -3.13993 -0.00001 -0.00001 0.00003 0.00002 -3.13991 D16 0.00157 -0.00000 -0.00000 0.00003 0.00003 0.00160 D17 -0.00161 0.00000 0.00001 0.00002 0.00003 -0.00158 D18 -3.13992 0.00000 0.00001 -0.00001 0.00000 -3.13991 D19 3.14007 0.00000 0.00000 0.00002 0.00002 3.14009 D20 0.00177 -0.00000 0.00000 -0.00001 -0.00000 0.00176 D21 0.00044 -0.00000 -0.00001 -0.00003 -0.00003 0.00041 D22 -3.12743 -0.00001 0.00000 -0.00004 -0.00004 -3.12747 D23 3.13875 0.00000 -0.00001 0.00000 -0.00001 3.13874 D24 0.01087 -0.00000 0.00000 -0.00001 -0.00001 0.01087 D25 0.00065 -0.00000 0.00000 0.00001 0.00001 0.00066 D26 3.12618 -0.00001 0.00000 0.00005 0.00006 3.12624 D27 3.12878 0.00000 -0.00001 0.00002 0.00001 3.12879 D28 -0.02888 -0.00001 -0.00001 0.00007 0.00006 -0.02882 D29 -0.03821 -0.00007 -0.00002 0.00002 0.00001 -0.03820 D30 3.03876 0.00009 -0.00004 0.00002 -0.00001 3.03875 D31 3.11974 -0.00006 -0.00002 -0.00002 -0.00004 3.11970 D32 -0.08647 0.00010 -0.00004 -0.00002 -0.00006 -0.08653 D33 0.04040 0.00007 0.00001 -0.00000 0.00001 0.04041 D34 -3.07150 0.00006 0.00005 -0.00001 0.00004 -3.07145 D35 -3.03859 -0.00008 0.00003 0.00000 0.00004 -3.03855 D36 0.13270 -0.00009 0.00007 -0.00001 0.00006 0.13277 D37 0.31416 -0.00061 0.00000 0.00000 -0.00000 0.31416 D38 -2.80231 -0.00008 0.00002 -0.00001 0.00001 -2.80230 D39 -2.89072 -0.00045 -0.00002 -0.00000 -0.00002 -2.89074 D40 0.27600 0.00008 0.00000 -0.00001 -0.00001 0.27599 D41 -0.01476 -0.00003 0.00000 -0.00001 -0.00001 -0.01477 D42 3.13434 -0.00002 0.00000 0.00001 0.00002 3.13436 D43 3.09935 -0.00002 -0.00004 -0.00000 -0.00004 3.09931 D44 -0.03473 -0.00001 -0.00003 0.00002 -0.00001 -0.03474 D45 -3.13752 0.00001 -0.00001 -0.00002 -0.00003 -3.13756 D46 0.03083 0.00001 0.00001 0.00000 0.00001 0.03085 D47 0.03301 0.00000 0.00002 -0.00003 -0.00001 0.03300 D48 -3.08182 0.00000 0.00005 -0.00001 0.00004 -3.08178 D49 -0.01330 -0.00002 -0.00001 0.00000 -0.00001 -0.01331 D50 3.13632 0.00000 -0.00001 -0.00000 -0.00001 3.13631 D51 3.12076 -0.00003 -0.00002 -0.00002 -0.00004 3.12072 D52 -0.01281 -0.00001 -0.00001 -0.00003 -0.00004 -0.01285 D53 0.01367 0.00000 0.00002 -0.00000 0.00002 0.01369 D54 -3.13604 -0.00000 0.00001 -0.00001 -0.00000 -3.13605 D55 -3.12032 0.00001 0.00002 0.00002 0.00005 -3.12028 D56 0.01315 0.00001 0.00001 0.00001 0.00003 0.01318 D57 0.01095 0.00000 0.00000 -0.00001 -0.00001 0.01094 D58 3.13917 -0.00000 -0.00001 -0.00001 -0.00002 3.13915 D59 -3.12231 0.00001 0.00002 -0.00000 0.00001 -3.12229 D60 0.00592 0.00000 -0.00000 0.00000 0.00000 0.00592 D61 -0.01328 -0.00000 -0.00001 0.00001 -0.00001 -0.01328 D62 3.11669 -0.00000 -0.00002 -0.00001 -0.00003 3.11666 D63 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.01164 0.00000 -0.00001 -0.00002 -0.00002 -0.01166 D65 -0.00970 0.00000 -0.00000 0.00002 0.00001 -0.00968 D66 3.10569 0.00000 -0.00002 -0.00001 -0.00003 3.10566 D67 -3.13967 -0.00000 0.00001 0.00003 0.00004 -3.13963 D68 -0.02428 0.00000 -0.00002 0.00001 -0.00001 -0.02428 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-3.615180D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.429 -DE/DX = 0.0 ! ! R2 R(1,6) 1.445 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3972 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4212 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3734 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4313 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0802 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4276 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4282 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4805 -DE/DX = 0.0 ! ! R15 R(8,9) 1.445 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4336 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3969 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4293 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3678 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4213 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0861 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3724 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0826 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2222 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9784 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.4542 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.567 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8534 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2414 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.9052 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5056 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5522 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.9421 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4661 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.2775 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.2562 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0587 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.4184 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.5184 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.1378 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0984 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.7575 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.3329 -DE/DX = 0.0 ! ! A20 A(6,7,20) 121.3666 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.2004 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3375 -DE/DX = 0.0 ! ! A23 A(7,8,15) 124.1031 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.539 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3205 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.1462 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.5319 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8729 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8256 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0444 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.1398 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8141 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.3645 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.6976 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.9335 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.2471 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3988 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.3509 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.6254 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.2644 -DE/DX = 0.0 ! ! A42 A(14,15,16) 118.0931 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.2799 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.5821 -DE/DX = 0.0 ! ! A45 A(21,20,22) 118.1232 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0307 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9678 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.7879 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) 0.2106 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.035 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.1595 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 179.7243 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.5998 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) -179.3561 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 0.1841 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.8858 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) -179.5741 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0936 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9114 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.9048 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.0901 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0924 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.9039 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9126 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.1011 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0254 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -179.1886 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8369 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.6229 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0372 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.117 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 179.2657 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.6545 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -2.1891 -DE/DX = -0.0001 ! ! D30 D(1,6,7,20) 174.1083 -DE/DX = 0.0001 ! ! D31 D(5,6,7,8) 178.748 -DE/DX = -0.0001 ! ! D32 D(5,6,7,20) -4.9545 -DE/DX = 0.0001 ! ! D33 D(6,7,8,9) 2.3147 -DE/DX = 0.0001 ! ! D34 D(6,7,8,15) -175.9838 -DE/DX = 0.0001 ! ! D35 D(20,7,8,9) -174.0982 -DE/DX = -0.0001 ! ! D36 D(20,7,8,15) 7.6033 -DE/DX = -0.0001 ! ! D37 D(6,7,20,21) 18.0001 -DE/DX = -0.0006 ! ! D38 D(6,7,20,22) -160.5604 -DE/DX = -0.0001 ! ! D39 D(8,7,20,21) -165.626 -DE/DX = -0.0005 ! ! D40 D(8,7,20,22) 15.8136 -DE/DX = 0.0001 ! ! D41 D(7,8,9,10) -0.8454 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 179.5847 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 177.5798 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -1.9901 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.7668 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 1.7666 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 1.8912 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -176.5754 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.7618 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) 179.6978 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 178.8064 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) -0.734 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.7833 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.6819 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -178.7813 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.7534 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.6274 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.8612 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -178.8949 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.3389 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.7606 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 178.5731 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9996 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.6667 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.5557 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 177.943 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.8897 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.391 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00695355 RMS(Int)= 0.00575253 Iteration 2 RMS(Cart)= 0.00016914 RMS(Int)= 0.00575077 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00575077 Iteration 1 RMS(Cart)= 0.00297042 RMS(Int)= 0.00244548 Iteration 2 RMS(Cart)= 0.00126647 RMS(Int)= 0.00272794 Iteration 3 RMS(Cart)= 0.00053923 RMS(Int)= 0.00299155 Iteration 4 RMS(Cart)= 0.00022946 RMS(Int)= 0.00312265 Iteration 5 RMS(Cart)= 0.00009762 RMS(Int)= 0.00318134 Iteration 6 RMS(Cart)= 0.00004153 RMS(Int)= 0.00320680 Iteration 7 RMS(Cart)= 0.00001766 RMS(Int)= 0.00321771 Iteration 8 RMS(Cart)= 0.00000751 RMS(Int)= 0.00322237 Iteration 9 RMS(Cart)= 0.00000320 RMS(Int)= 0.00322435 Iteration 10 RMS(Cart)= 0.00000136 RMS(Int)= 0.00322520 Iteration 11 RMS(Cart)= 0.00000058 RMS(Int)= 0.00322556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002227 -0.003762 0.002242 2 6 0 -0.000610 -0.001736 1.431208 3 6 0 1.174702 0.010825 2.131602 4 6 0 2.409008 0.024232 1.427260 5 6 0 2.451167 0.022363 0.054482 6 6 0 1.248541 0.007345 -0.721508 7 6 0 1.226275 0.020063 -2.149205 8 6 0 -0.018550 -0.010260 -2.849212 9 6 0 -1.254019 -0.018407 -2.099804 10 6 0 -1.207383 -0.009094 -0.704045 11 1 0 -2.142819 -0.009463 -0.147574 12 6 0 -2.508655 -0.043007 -2.784089 13 6 0 -2.566576 -0.074467 -4.150267 14 6 0 -1.358527 -0.096121 -4.898647 15 6 0 -0.135325 -0.071112 -4.276813 16 1 0 0.751847 -0.124543 -4.894961 17 1 0 -1.403756 -0.144584 -5.983279 18 1 0 -3.523101 -0.095053 -4.664392 19 1 0 -3.417959 -0.043071 -2.187933 20 6 0 2.468849 0.180934 -2.937985 21 8 0 3.608984 -0.081907 -2.584089 22 1 0 2.312104 0.523269 -3.977811 23 1 0 3.399136 0.018673 -0.463436 24 1 0 3.340451 0.032749 1.987256 25 1 0 1.170239 0.011149 3.218019 26 1 0 -0.957912 -0.009595 1.946798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428968 0.000000 3 C 2.433012 1.368236 0.000000 4 C 2.800985 2.409761 1.421192 0.000000 5 C 2.454089 2.811968 2.438016 1.373427 0.000000 6 C 1.445114 2.488904 2.854067 2.442166 1.431326 7 C 2.477601 3.784849 4.281128 3.766959 2.521230 8 C 2.851508 4.280466 5.121797 4.917565 3.812086 9 C 2.446588 3.746913 4.878969 5.085250 4.286141 10 C 1.396879 2.452684 3.703461 4.197840 3.736488 11 H 2.145836 2.661141 4.025047 4.816676 4.598537 12 C 3.747980 4.905172 6.142803 6.474827 5.715031 13 C 4.881005 6.143479 7.312066 7.474957 6.547292 14 C 5.085940 6.474558 7.473492 7.363824 6.249903 15 C 4.281654 5.710032 6.541458 6.246533 5.045671 16 H 4.956390 6.371945 7.040576 6.537492 5.235098 17 H 6.149030 7.547439 8.516096 8.335572 7.165393 18 H 5.846568 7.040809 8.262330 8.503669 7.614029 19 H 4.057787 4.977767 6.305063 6.857674 6.283259 20 C 3.845161 5.022095 5.234927 4.368467 2.996717 21 O 4.442528 5.399833 5.307736 4.188332 2.883308 22 H 4.634081 5.906078 6.235480 5.428925 4.065665 23 H 3.433165 3.892090 3.417951 2.134272 1.080230 24 H 3.887816 3.387192 2.170664 1.086855 2.127569 25 H 3.422882 2.136293 1.086426 2.177507 3.413044 26 H 2.166718 1.087347 2.140704 3.406937 3.899192 6 7 8 9 10 6 C 0.000000 7 C 1.427928 0.000000 8 C 2.476480 1.428467 0.000000 9 C 2.857125 2.481084 1.445013 0.000000 10 C 2.456041 2.830553 2.452563 1.396569 0.000000 11 H 3.439622 3.918953 3.436767 2.145052 1.088439 12 C 4.286408 3.789031 2.491172 1.429322 2.453780 13 C 5.130126 4.289394 2.861696 2.435230 3.705148 14 C 4.925037 3.775464 2.450121 2.801871 4.198226 15 C 3.815945 2.527644 1.433662 2.448188 3.730660 16 H 4.204974 2.790191 2.188986 3.442043 4.627708 17 H 5.894404 4.652343 3.429171 3.888408 5.284622 18 H 6.190750 5.375499 3.947651 3.425160 4.588495 19 H 4.891744 4.644824 3.463286 2.165874 2.662653 20 C 2.536150 1.480554 2.496314 3.821259 4.305958 21 O 3.008133 2.424216 3.637915 4.887469 5.170808 22 H 3.464225 2.185415 2.643925 4.066639 4.836088 23 H 2.166054 2.750117 4.168133 4.932638 4.612882 24 H 3.422592 4.645451 5.888646 6.149457 5.284662 25 H 3.940307 5.367524 6.182634 5.844411 4.586511 26 H 3.462452 4.642068 4.887137 4.057430 2.662556 11 12 13 14 15 11 H 0.000000 12 C 2.661986 0.000000 13 C 4.025586 1.367767 0.000000 14 C 4.816151 2.407690 1.421240 0.000000 15 C 4.591780 2.803874 2.434544 1.372416 0.000000 16 H 5.561476 3.885010 3.401324 2.110568 1.082606 17 H 5.883869 3.386139 2.171866 1.086656 2.127520 18 H 4.723785 2.137137 1.086135 2.177213 3.409959 19 H 2.406278 1.087306 2.139297 3.404709 3.891001 20 C 5.393526 4.984914 5.185591 4.309264 2.938998 21 O 6.247006 6.121031 6.371068 5.480287 4.109170 22 H 5.899225 4.998536 4.918186 3.834725 2.536257 23 H 5.551020 6.347536 7.013637 6.505353 5.200223 24 H 5.884346 7.548742 8.519017 8.337425 7.164522 25 H 4.722711 7.040063 8.262128 8.502142 7.608139 26 H 2.406325 4.978675 6.306045 6.857703 6.278039 16 17 18 19 20 16 H 0.000000 17 H 2.414842 0.000000 18 H 4.281263 2.496706 0.000000 19 H 4.972114 4.297903 2.479235 0.000000 20 C 2.621291 4.937291 6.241803 5.938624 0.000000 21 O 3.674939 6.056895 7.429298 7.038208 1.222390 22 H 1.922297 4.274991 5.907905 6.029762 1.105893 23 H 5.164016 7.318680 8.098045 7.032103 2.648614 24 H 7.354626 9.277304 9.558719 7.944435 5.003963 25 H 8.124894 9.555814 9.174482 7.090756 6.293775 26 H 7.053095 7.943747 7.091920 4.811335 5.969932 21 22 23 24 25 21 O 0.000000 22 H 1.997648 0.000000 23 H 2.133382 3.713097 0.000000 24 H 4.580660 6.072902 2.451435 0.000000 25 H 6.294489 7.303841 4.303620 2.495008 0.000000 26 H 6.433560 6.788074 4.979347 4.298762 2.479004 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9678939 0.4424436 0.3039699 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2840381001 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001461 0.000776 -0.001681 Rot= 0.999998 0.000841 -0.000226 0.001604 Ang= 0.21 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) = -652.845167381 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089999 -0.000146448 0.000014048 2 6 0.000084961 -0.000010076 0.000062040 3 6 -0.000113751 -0.000000370 -0.000023647 4 6 0.000376201 0.000048368 -0.000178594 5 6 -0.000215479 0.000075663 -0.000280366 6 6 0.000293347 -0.001205957 -0.000176186 7 6 -0.001092269 0.005544045 0.001641821 8 6 0.000235326 -0.000047714 -0.000241484 9 6 0.000079582 -0.000226343 -0.000136088 10 6 -0.000132712 0.000171618 0.000125715 11 1 0.000008252 -0.000006518 0.000004361 12 6 0.000028355 -0.000039516 0.000006292 13 6 0.000000816 0.000034716 -0.000021369 14 6 -0.000000991 0.000003064 -0.000082110 15 6 0.000041654 -0.000075782 0.000078006 16 1 0.000074801 -0.000046943 -0.000026835 17 1 -0.000000058 0.000022934 -0.000001101 18 1 -0.000001408 -0.000009393 -0.000000050 19 1 0.000009569 -0.000043472 0.000010133 20 6 -0.000248374 -0.011304694 -0.003785305 21 8 -0.000091707 0.004171771 0.002276241 22 1 0.000221143 0.003216032 0.000968587 23 1 0.000330179 -0.000116393 -0.000202711 24 1 -0.000003229 0.000017234 -0.000005337 25 1 0.000022553 -0.000011918 -0.000014158 26 1 0.000003242 -0.000013907 -0.000011905 ------------------------------------------------------------------- Cartesian Forces: Max 0.011304694 RMS 0.001652981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004633439 RMS 0.000719333 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00732 0.01542 0.01569 0.01708 0.01772 Eigenvalues --- 0.01816 0.01864 0.01930 0.01954 0.01987 Eigenvalues --- 0.02002 0.02079 0.02110 0.02134 0.02155 Eigenvalues --- 0.02179 0.02196 0.02226 0.02299 0.02452 Eigenvalues --- 0.02620 0.04479 0.14596 0.15828 0.15954 Eigenvalues --- 0.15994 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16031 0.16601 0.21656 0.21988 0.22520 Eigenvalues --- 0.22589 0.23249 0.23566 0.23923 0.24587 Eigenvalues --- 0.25164 0.26549 0.32642 0.33640 0.34991 Eigenvalues --- 0.35118 0.35126 0.35174 0.35200 0.35229 Eigenvalues --- 0.35262 0.35396 0.35638 0.36013 0.37201 Eigenvalues --- 0.38136 0.38962 0.39879 0.40211 0.40374 Eigenvalues --- 0.41641 0.41719 0.44740 0.45704 0.48342 Eigenvalues --- 0.48727 0.49183 0.50292 0.51162 0.77225 Eigenvalues --- 0.883471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.77322015D-04 EMin= 7.32225718D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01704928 RMS(Int)= 0.00061252 Iteration 2 RMS(Cart)= 0.00059360 RMS(Int)= 0.00014519 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00014519 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70036 0.00005 0.00000 0.00026 0.00026 2.70062 R2 2.73087 -0.00046 0.00000 -0.00006 -0.00006 2.73081 R3 2.63972 0.00035 0.00000 0.00103 0.00103 2.64075 R4 2.58559 0.00023 0.00000 0.00011 0.00011 2.58570 R5 2.05479 -0.00001 0.00000 -0.00001 -0.00001 2.05478 R6 2.68566 0.00029 0.00000 0.00079 0.00079 2.68645 R7 2.05305 -0.00001 0.00000 0.00000 0.00000 2.05305 R8 2.59540 -0.00023 0.00000 -0.00057 -0.00057 2.59483 R9 2.05386 -0.00001 0.00000 -0.00005 -0.00005 2.05381 R10 2.70481 -0.00028 0.00000 -0.00013 -0.00013 2.70468 R11 2.04134 0.00039 0.00000 0.00067 0.00067 2.04200 R12 2.69839 -0.00125 0.00000 -0.00282 -0.00282 2.69557 R13 2.69941 -0.00050 0.00000 -0.00362 -0.00363 2.69579 R14 2.79784 -0.00024 0.00000 0.00128 0.00128 2.79912 R15 2.73068 0.00003 0.00000 -0.00104 -0.00104 2.72964 R16 2.70923 -0.00008 0.00000 -0.00092 -0.00092 2.70831 R17 2.63913 0.00059 0.00000 0.00126 0.00126 2.64040 R18 2.70103 -0.00001 0.00000 -0.00014 -0.00014 2.70089 R19 2.05685 -0.00000 0.00000 -0.00004 -0.00004 2.05682 R20 2.58471 0.00013 0.00000 0.00063 0.00064 2.58534 R21 2.05471 -0.00000 0.00000 0.00000 0.00000 2.05471 R22 2.68576 0.00009 0.00000 0.00055 0.00055 2.68631 R23 2.05250 0.00000 0.00000 0.00003 0.00003 2.05252 R24 2.59349 0.00002 0.00000 0.00005 0.00005 2.59354 R25 2.05348 0.00000 0.00000 -0.00001 -0.00001 2.05347 R26 2.04583 0.00008 0.00000 0.00074 0.00074 2.04657 R27 2.30998 -0.00032 0.00000 -0.00130 -0.00130 2.30868 R28 2.08984 0.00005 0.00000 0.00201 0.00201 2.09185 A1 2.09420 -0.00037 0.00000 -0.00181 -0.00181 2.09239 A2 2.10203 0.00070 0.00000 0.00198 0.00199 2.10402 A3 2.08693 -0.00033 0.00000 -0.00017 -0.00017 2.08676 A4 2.10933 -0.00008 0.00000 0.00006 0.00006 2.10939 A5 2.06368 0.00003 0.00000 0.00013 0.00013 2.06381 A6 2.11018 0.00005 0.00000 -0.00019 -0.00019 2.10998 A7 2.08568 0.00016 0.00000 0.00107 0.00107 2.08675 A8 2.10408 -0.00006 0.00000 -0.00045 -0.00045 2.10363 A9 2.09343 -0.00010 0.00000 -0.00062 -0.00062 2.09280 A10 2.12000 -0.00021 0.00000 -0.00085 -0.00085 2.11916 A11 2.08177 0.00011 0.00000 0.00012 0.00012 2.08189 A12 2.08140 0.00010 0.00000 0.00073 0.00073 2.08213 A13 2.11310 -0.00018 0.00000 -0.00070 -0.00070 2.11240 A14 2.10153 0.00011 0.00000 -0.00008 -0.00008 2.10145 A15 2.06846 0.00007 0.00000 0.00076 0.00076 2.06922 A16 2.04405 0.00067 0.00000 0.00223 0.00223 2.04628 A17 2.07981 0.00021 0.00000 -0.00164 -0.00165 2.07816 A18 2.15924 -0.00089 0.00000 -0.00063 -0.00062 2.15862 A19 2.09828 0.00075 0.00000 0.00302 0.00300 2.10128 A20 2.11830 -0.00202 0.00000 -0.00194 -0.00195 2.11635 A21 2.06304 0.00133 0.00000 -0.00051 -0.00051 2.06253 A22 2.08409 -0.00054 0.00000 -0.00047 -0.00047 2.08361 A23 2.16500 0.00026 0.00000 -0.00316 -0.00316 2.16184 A24 2.03370 0.00028 0.00000 0.00357 0.00357 2.03727 A25 2.08257 0.00001 0.00000 -0.00079 -0.00080 2.08178 A26 2.09706 -0.00019 0.00000 -0.00218 -0.00218 2.09488 A27 2.10354 0.00018 0.00000 0.00297 0.00297 2.10651 A28 2.13431 -0.00012 0.00000 -0.00025 -0.00026 2.13405 A29 2.07484 0.00005 0.00000 0.00001 0.00001 2.07485 A30 2.07403 0.00007 0.00000 0.00023 0.00023 2.07425 A31 2.11269 0.00000 0.00000 -0.00032 -0.00033 2.11236 A32 2.06189 -0.00001 0.00000 0.00049 0.00049 2.06238 A33 2.10858 0.00001 0.00000 -0.00017 -0.00017 2.10841 A34 2.08324 0.00007 0.00000 0.00147 0.00147 2.08471 A35 2.10660 -0.00004 0.00000 -0.00075 -0.00075 2.10585 A36 2.09327 -0.00004 0.00000 -0.00073 -0.00073 2.09253 A37 2.11615 -0.00005 0.00000 -0.00099 -0.00099 2.11516 A38 2.08391 0.00003 0.00000 0.00012 0.00012 2.08402 A39 2.08307 0.00003 0.00000 0.00086 0.00086 2.08393 A40 2.12298 -0.00012 0.00000 -0.00164 -0.00164 2.12134 A41 2.09892 0.00004 0.00000 -0.00196 -0.00196 2.09696 A42 2.06096 0.00008 0.00000 0.00355 0.00355 2.06452 A43 2.22079 -0.00110 0.00000 -0.00152 -0.00252 2.21828 A44 1.99941 0.00075 0.00000 -0.00041 -0.00140 1.99801 A45 2.06119 0.00076 0.00000 0.00654 0.00555 2.06674 D1 0.00015 -0.00001 0.00000 -0.00066 -0.00066 -0.00050 D2 3.14087 0.00001 0.00000 -0.00017 -0.00017 3.14070 D3 -3.13534 -0.00006 0.00000 -0.00158 -0.00157 -3.13691 D4 0.00537 -0.00004 0.00000 -0.00109 -0.00108 0.00429 D5 -0.00178 0.00005 0.00000 0.00190 0.00190 0.00012 D6 -3.12961 0.00005 0.00000 0.00479 0.00479 -3.12482 D7 3.13377 0.00010 0.00000 0.00282 0.00281 3.13658 D8 0.00594 0.00010 0.00000 0.00571 0.00570 0.01164 D9 -3.13552 0.00013 0.00000 0.00358 0.00357 -3.13195 D10 0.00232 0.00001 0.00000 -0.00056 -0.00056 0.00176 D11 0.01215 0.00009 0.00000 0.00267 0.00266 0.01481 D12 -3.13320 -0.00004 0.00000 -0.00146 -0.00146 -3.13467 D13 0.00181 -0.00002 0.00000 -0.00036 -0.00036 0.00145 D14 -3.14035 0.00001 0.00000 0.00026 0.00026 -3.14010 D15 -3.13888 -0.00004 0.00000 -0.00086 -0.00086 -3.13974 D16 0.00214 -0.00001 0.00000 -0.00024 -0.00024 0.00190 D17 -0.00216 0.00001 0.00000 0.00006 0.00006 -0.00210 D18 -3.14008 0.00002 0.00000 0.00060 0.00060 -3.13948 D19 3.14000 -0.00002 0.00000 -0.00055 -0.00055 3.13945 D20 0.00208 -0.00001 0.00000 -0.00001 -0.00001 0.00207 D21 0.00046 0.00003 0.00000 0.00128 0.00128 0.00174 D22 -3.12654 0.00004 0.00000 0.00342 0.00342 -3.12312 D23 3.13838 0.00002 0.00000 0.00074 0.00074 3.13912 D24 0.01138 0.00003 0.00000 0.00288 0.00288 0.01426 D25 0.00147 -0.00006 0.00000 -0.00222 -0.00221 -0.00074 D26 3.12862 -0.00005 0.00000 -0.00526 -0.00526 3.12336 D27 3.12874 -0.00007 0.00000 -0.00432 -0.00432 3.12442 D28 -0.02730 -0.00006 0.00000 -0.00737 -0.00737 -0.03467 D29 -0.02593 -0.00026 0.00000 -0.01205 -0.01206 -0.03799 D30 3.02329 0.00049 0.00000 -0.00478 -0.00478 3.01851 D31 3.13039 -0.00027 0.00000 -0.00898 -0.00899 3.12140 D32 -0.10358 0.00048 0.00000 -0.00170 -0.00171 -0.10529 D33 0.02818 0.00020 0.00000 0.01010 0.01011 0.03828 D34 -3.08201 0.00026 0.00000 0.01243 0.01244 -3.06958 D35 -3.02393 -0.00035 0.00000 0.00313 0.00313 -3.02080 D36 0.14907 -0.00029 0.00000 0.00546 0.00546 0.15453 D37 0.41888 -0.00463 0.00000 0.00000 0.00001 0.41888 D38 -2.78866 0.00282 0.00000 0.08539 0.08538 -2.70328 D39 -2.81328 -0.00392 0.00000 0.00732 0.00732 -2.80597 D40 0.26237 0.00354 0.00000 0.09270 0.09269 0.35506 D41 -0.01038 -0.00000 0.00000 -0.00171 -0.00170 -0.01207 D42 3.13703 0.00001 0.00000 -0.00032 -0.00032 3.13671 D43 3.10214 -0.00006 0.00000 -0.00398 -0.00397 3.09816 D44 -0.03364 -0.00004 0.00000 -0.00259 -0.00259 -0.03624 D45 -3.13990 -0.00001 0.00000 0.00106 0.00106 -3.13885 D46 0.02935 -0.00002 0.00000 0.00291 0.00291 0.03226 D47 0.03226 0.00006 0.00000 0.00339 0.00339 0.03565 D48 -3.08167 0.00005 0.00000 0.00525 0.00525 -3.07642 D49 -0.00991 -0.00013 0.00000 -0.00468 -0.00468 -0.01459 D50 3.13544 -0.00001 0.00000 -0.00055 -0.00055 3.13488 D51 3.12585 -0.00015 0.00000 -0.00609 -0.00609 3.11976 D52 -0.01199 -0.00002 0.00000 -0.00196 -0.00196 -0.01395 D53 0.01301 -0.00000 0.00000 0.00026 0.00026 0.01327 D54 -3.13593 -0.00002 0.00000 -0.00081 -0.00081 -3.13675 D55 -3.12270 0.00001 0.00000 0.00168 0.00167 -3.12102 D56 0.01154 -0.00000 0.00000 0.00060 0.00060 0.01214 D57 0.01079 0.00003 0.00000 0.00134 0.00134 0.01213 D58 3.13945 -0.00000 0.00000 0.00003 0.00003 3.13948 D59 -3.12326 0.00004 0.00000 0.00245 0.00244 -3.12081 D60 0.00540 0.00001 0.00000 0.00114 0.00114 0.00654 D61 -0.01274 -0.00001 0.00000 -0.00059 -0.00059 -0.01333 D62 3.11679 -0.00002 0.00000 -0.00179 -0.00179 3.11501 D63 -3.14151 0.00002 0.00000 0.00071 0.00071 -3.14080 D64 -0.01197 0.00001 0.00000 -0.00049 -0.00049 -0.01246 D65 -0.00976 -0.00004 0.00000 -0.00183 -0.00183 -0.01159 D66 3.10476 -0.00003 0.00000 -0.00373 -0.00373 3.10102 D67 -3.13930 -0.00003 0.00000 -0.00063 -0.00063 -3.13992 D68 -0.02479 -0.00002 0.00000 -0.00253 -0.00253 -0.02732 Item Value Threshold Converged? Maximum Force 0.003427 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.161826 0.001800 NO RMS Displacement 0.017053 0.001200 NO Predicted change in Energy=-2.938073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004087 0.000673 0.002509 2 6 0 0.001497 0.004042 1.431598 3 6 0 1.178805 0.010055 2.128832 4 6 0 2.412382 0.014783 1.422265 5 6 0 2.451114 0.010997 0.049691 6 6 0 1.246004 0.004253 -0.722424 7 6 0 1.220132 0.021716 -2.148517 8 6 0 -0.022541 -0.011296 -2.848313 9 6 0 -1.257729 -0.014476 -2.099467 10 6 0 -1.210276 0.000167 -0.703112 11 1 0 -2.145260 0.004058 -0.145932 12 6 0 -2.510660 -0.041344 -2.786633 13 6 0 -2.564861 -0.079915 -4.153118 14 6 0 -1.355630 -0.108461 -4.899913 15 6 0 -0.133788 -0.082392 -4.275396 16 1 0 0.757142 -0.144619 -4.887974 17 1 0 -1.399404 -0.164239 -5.984247 18 1 0 -3.520384 -0.102150 -4.669064 19 1 0 -3.421692 -0.038370 -2.193128 20 6 0 2.463264 0.181575 -2.937896 21 8 0 3.601094 -0.086833 -2.583140 22 1 0 2.313413 0.608904 -3.947991 23 1 0 3.398069 -0.002525 -0.470647 24 1 0 3.344818 0.017547 1.980615 25 1 0 1.176795 0.011191 3.215256 26 1 0 -0.954331 0.002077 1.949961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429104 0.000000 3 C 2.433222 1.368293 0.000000 4 C 2.802717 2.410927 1.421608 0.000000 5 C 2.455676 2.812533 2.437539 1.373125 0.000000 6 C 1.445083 2.487691 2.852053 2.441359 1.431258 7 C 2.475090 3.781880 4.277564 3.764570 2.519434 8 C 2.850907 4.280006 5.120123 4.916031 3.810235 9 C 2.447479 3.748922 4.880144 5.086566 4.286612 10 C 1.397425 2.454669 3.705093 4.200130 3.737996 11 H 2.146316 2.664051 4.027902 4.819902 4.600541 12 C 3.750199 4.909834 6.146266 6.477214 5.715477 13 C 4.881936 6.146731 7.313414 7.474410 6.544607 14 C 5.086484 6.476302 7.472661 7.360912 6.245330 15 C 4.280677 5.709252 6.538010 6.241455 5.039525 16 H 4.951505 6.366325 7.031165 6.525667 5.222479 17 H 6.149419 7.548881 8.514668 8.331757 7.160000 18 H 5.847950 7.045069 8.264766 8.503862 7.611718 19 H 4.062312 4.985846 6.312389 6.863695 6.286695 20 C 3.842724 5.018396 5.229817 4.363646 2.992477 21 O 4.437406 5.392911 5.299014 4.179310 2.874687 22 H 4.620303 5.886493 6.210775 5.403926 4.044492 23 H 3.434902 3.892979 3.417979 2.134243 1.080582 24 H 3.889518 3.388126 2.171091 1.086830 2.127725 25 H 3.422913 2.136074 1.086427 2.177500 3.412432 26 H 2.166919 1.087341 2.140637 3.407841 3.899765 6 7 8 9 10 6 C 0.000000 7 C 1.426435 0.000000 8 C 2.475652 1.426549 0.000000 9 C 2.857494 2.478611 1.444462 0.000000 10 C 2.456359 2.827817 2.452088 1.397238 0.000000 11 H 3.439915 3.916188 3.436428 2.145776 1.088421 12 C 4.286672 3.785496 2.489065 1.429250 2.456375 13 C 5.128298 4.284265 2.858429 2.435233 3.707270 14 C 4.922664 3.771164 2.448597 2.803732 4.200722 15 C 3.812472 2.523401 1.433177 2.450004 3.731870 16 H 4.196779 2.783280 2.187669 3.442733 4.626529 17 H 5.891804 4.648588 3.428297 3.890246 5.287077 18 H 6.189164 5.370382 3.944401 3.424927 4.590843 19 H 4.894096 4.642428 3.461825 2.166121 2.666832 20 C 2.534065 1.481232 2.494884 3.819317 4.303727 21 O 3.002834 2.422738 3.634110 4.883373 5.166368 22 H 3.450978 2.185900 2.655300 4.069238 4.828684 23 H 2.166754 2.749408 4.165806 4.932509 4.614206 24 H 3.422224 4.643709 5.887145 6.150734 5.286925 25 H 3.938294 5.363958 6.181082 5.845840 4.588228 26 H 3.461664 4.639634 4.887929 4.060812 2.665391 11 12 13 14 15 11 H 0.000000 12 C 2.666248 0.000000 13 C 4.029970 1.368103 0.000000 14 C 4.820426 2.409264 1.421533 0.000000 15 C 4.594123 2.804928 2.434147 1.372443 0.000000 16 H 5.561745 3.886493 3.402926 2.113115 1.082996 17 H 5.888170 3.387437 2.172195 1.086649 2.128063 18 H 4.728739 2.137004 1.086149 2.177038 3.409458 19 H 2.412901 1.087307 2.139497 3.405908 3.892055 20 C 5.391203 4.981214 5.179496 4.303206 2.933132 21 O 6.242502 6.115310 6.362694 5.471473 4.100377 22 H 5.890777 5.004324 4.930933 3.857803 2.563957 23 H 5.552836 6.346525 7.008788 6.498251 5.191965 24 H 5.887558 7.550943 8.518009 8.333772 7.158796 25 H 4.725853 7.044342 8.264455 8.501968 7.605015 26 H 2.410619 4.985917 6.312536 6.862510 6.279769 16 17 18 19 20 16 H 0.000000 17 H 2.419275 0.000000 18 H 4.283335 2.496421 0.000000 19 H 4.973544 4.298613 2.478723 0.000000 20 C 2.611524 4.931535 6.235502 5.935972 0.000000 21 O 3.661101 6.048016 7.420699 7.033775 1.221701 22 H 1.968081 4.304544 5.921042 6.032407 1.106958 23 H 5.148539 7.310381 8.093307 7.034015 2.644819 24 H 7.341653 9.272524 9.558429 7.950404 4.999579 25 H 8.115585 9.555021 9.178172 7.099237 6.288506 26 H 7.050391 7.948422 7.099788 4.822313 5.966852 21 22 23 24 25 21 O 0.000000 22 H 2.001247 0.000000 23 H 2.123900 3.693541 0.000000 24 H 4.572136 6.046641 2.451923 0.000000 25 H 6.285558 7.277449 4.303502 2.494936 0.000000 26 H 6.427193 6.769951 4.980236 4.299286 2.478457 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9698930 0.4425181 0.3042640 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5473100674 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001456 0.000613 -0.001074 Rot= 1.000000 0.000483 -0.000106 0.000520 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845452400 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077213 0.000026850 -0.000033250 2 6 0.000014909 -0.000010072 0.000010566 3 6 -0.000031170 0.000005428 -0.000002745 4 6 0.000042856 -0.000008014 -0.000036806 5 6 -0.000017025 0.000032387 0.000019066 6 6 0.000267080 -0.001054084 -0.000085193 7 6 -0.000389179 0.002160815 0.000303447 8 6 -0.000006494 0.000076303 0.000035649 9 6 -0.000018686 -0.000054539 0.000028002 10 6 0.000016254 -0.000022991 0.000009080 11 1 -0.000000693 0.000011285 0.000003083 12 6 0.000011777 -0.000006966 0.000005020 13 6 0.000013166 0.000021687 0.000026077 14 6 0.000030025 -0.000017456 -0.000018284 15 6 0.000014123 0.000028497 0.000009527 16 1 0.000077225 0.000060505 0.000017052 17 1 -0.000011103 -0.000002275 0.000004458 18 1 -0.000004958 -0.000013141 0.000000792 19 1 -0.000010609 -0.000001073 -0.000007228 20 6 0.000148715 -0.002474759 -0.000708752 21 8 -0.000020168 0.001297371 0.000483105 22 1 -0.000064872 -0.000052658 -0.000061858 23 1 0.000018483 0.000004789 -0.000001187 24 1 -0.000003587 -0.000011243 -0.000000215 25 1 0.000002112 0.000002085 -0.000000479 26 1 -0.000000967 0.000001268 0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474759 RMS 0.000434425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457390 RMS 0.000166418 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-04 DEPred=-2.94D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 9.6679D-01 3.9178D-01 Trust test= 9.70D-01 RLast= 1.31D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00736 0.01545 0.01604 0.01709 0.01774 Eigenvalues --- 0.01820 0.01864 0.01930 0.01955 0.01988 Eigenvalues --- 0.02002 0.02080 0.02111 0.02135 0.02156 Eigenvalues --- 0.02180 0.02200 0.02226 0.02300 0.02452 Eigenvalues --- 0.02624 0.04502 0.14595 0.15831 0.15952 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16031 0.16609 0.21655 0.21988 0.22519 Eigenvalues --- 0.22589 0.23250 0.23567 0.23918 0.24583 Eigenvalues --- 0.25164 0.26526 0.32631 0.33634 0.34991 Eigenvalues --- 0.35118 0.35126 0.35174 0.35200 0.35229 Eigenvalues --- 0.35262 0.35391 0.35637 0.36013 0.37202 Eigenvalues --- 0.38141 0.38962 0.39883 0.40211 0.40375 Eigenvalues --- 0.41641 0.41719 0.44743 0.45703 0.48310 Eigenvalues --- 0.48727 0.49115 0.50292 0.51099 0.77305 Eigenvalues --- 0.883211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.19268395D-06 EMin= 7.35601363D-03 Quartic linear search produced a step of -0.02139. Iteration 1 RMS(Cart)= 0.00427677 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70062 0.00000 -0.00001 0.00001 0.00001 2.70062 R2 2.73081 0.00005 0.00000 0.00008 0.00008 2.73089 R3 2.64075 0.00002 -0.00002 -0.00003 -0.00005 2.64070 R4 2.58570 0.00000 -0.00000 -0.00003 -0.00003 2.58567 R5 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R6 2.68645 0.00004 -0.00002 0.00006 0.00004 2.68649 R7 2.05305 -0.00000 -0.00000 0.00000 0.00000 2.05305 R8 2.59483 -0.00003 0.00001 -0.00006 -0.00005 2.59478 R9 2.05381 -0.00000 0.00000 -0.00001 -0.00001 2.05380 R10 2.70468 -0.00001 0.00000 0.00006 0.00006 2.70475 R11 2.04200 0.00002 -0.00001 0.00001 -0.00000 2.04200 R12 2.69557 -0.00011 0.00006 -0.00015 -0.00009 2.69548 R13 2.69579 -0.00017 0.00008 -0.00015 -0.00007 2.69571 R14 2.79912 0.00007 -0.00003 0.00031 0.00028 2.79941 R15 2.72964 -0.00003 0.00002 0.00003 0.00005 2.72969 R16 2.70831 -0.00007 0.00002 -0.00004 -0.00002 2.70829 R17 2.64040 0.00001 -0.00003 -0.00001 -0.00004 2.64036 R18 2.70089 -0.00002 0.00000 -0.00003 -0.00003 2.70086 R19 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R20 2.58534 0.00002 -0.00001 -0.00001 -0.00003 2.58531 R21 2.05471 0.00000 -0.00000 0.00001 0.00001 2.05472 R22 2.68631 0.00004 -0.00001 0.00003 0.00002 2.68633 R23 2.05252 0.00000 -0.00000 0.00001 0.00001 2.05253 R24 2.59354 -0.00001 -0.00000 -0.00004 -0.00004 2.59350 R25 2.05347 -0.00000 0.00000 -0.00001 -0.00001 2.05346 R26 2.04657 0.00005 -0.00002 0.00003 0.00002 2.04658 R27 2.30868 -0.00016 0.00003 -0.00014 -0.00011 2.30857 R28 2.09185 0.00004 -0.00004 0.00003 -0.00001 2.09183 A1 2.09239 -0.00004 0.00004 -0.00009 -0.00005 2.09234 A2 2.10402 0.00002 -0.00004 0.00002 -0.00002 2.10400 A3 2.08676 0.00002 0.00000 0.00007 0.00007 2.08684 A4 2.10939 -0.00000 -0.00000 0.00002 0.00002 2.10941 A5 2.06381 0.00000 -0.00000 0.00001 0.00001 2.06382 A6 2.10998 0.00000 0.00000 -0.00003 -0.00003 2.10996 A7 2.08675 0.00002 -0.00002 0.00007 0.00004 2.08680 A8 2.10363 -0.00001 0.00001 -0.00003 -0.00002 2.10361 A9 2.09280 -0.00001 0.00001 -0.00003 -0.00002 2.09278 A10 2.11916 -0.00001 0.00002 -0.00005 -0.00004 2.11912 A11 2.08189 0.00000 -0.00000 -0.00001 -0.00002 2.08188 A12 2.08213 0.00001 -0.00002 0.00007 0.00005 2.08218 A13 2.11240 -0.00001 0.00002 0.00000 0.00002 2.11242 A14 2.10145 -0.00000 0.00000 -0.00012 -0.00012 2.10133 A15 2.06922 0.00002 -0.00002 0.00011 0.00010 2.06932 A16 2.04628 0.00004 -0.00005 0.00005 0.00001 2.04628 A17 2.07816 -0.00008 0.00004 -0.00016 -0.00013 2.07804 A18 2.15862 0.00004 0.00001 0.00011 0.00012 2.15874 A19 2.10128 0.00010 -0.00006 0.00030 0.00023 2.10151 A20 2.11635 -0.00003 0.00004 -0.00044 -0.00040 2.11595 A21 2.06253 -0.00004 0.00001 0.00024 0.00025 2.06278 A22 2.08361 0.00002 0.00001 -0.00005 -0.00004 2.08357 A23 2.16184 -0.00012 0.00007 -0.00013 -0.00006 2.16178 A24 2.03727 0.00011 -0.00008 0.00017 0.00009 2.03736 A25 2.08178 -0.00003 0.00002 -0.00000 0.00001 2.08179 A26 2.09488 -0.00005 0.00005 -0.00009 -0.00004 2.09483 A27 2.10651 0.00009 -0.00006 0.00010 0.00004 2.10655 A28 2.13405 -0.00002 0.00001 0.00001 0.00001 2.13407 A29 2.07485 0.00001 -0.00000 -0.00002 -0.00002 2.07483 A30 2.07425 0.00001 -0.00000 0.00002 0.00001 2.07426 A31 2.11236 -0.00002 0.00001 -0.00002 -0.00001 2.11235 A32 2.06238 0.00002 -0.00001 0.00007 0.00006 2.06245 A33 2.10841 -0.00000 0.00000 -0.00005 -0.00005 2.10836 A34 2.08471 0.00004 -0.00003 0.00012 0.00009 2.08480 A35 2.10585 -0.00002 0.00002 -0.00007 -0.00005 2.10580 A36 2.09253 -0.00002 0.00002 -0.00005 -0.00003 2.09250 A37 2.11516 -0.00003 0.00002 -0.00007 -0.00005 2.11511 A38 2.08402 0.00000 -0.00000 -0.00001 -0.00002 2.08401 A39 2.08393 0.00002 -0.00002 0.00009 0.00007 2.08400 A40 2.12134 -0.00004 0.00004 -0.00004 -0.00000 2.12134 A41 2.09696 -0.00004 0.00004 -0.00008 -0.00004 2.09693 A42 2.06452 0.00008 -0.00008 0.00015 0.00007 2.06459 A43 2.21828 -0.00004 0.00005 -0.00023 -0.00016 2.21812 A44 1.99801 -0.00004 0.00003 0.00020 0.00025 1.99827 A45 2.06674 0.00006 -0.00012 0.00003 -0.00006 2.06667 D1 -0.00050 -0.00001 0.00001 0.00031 0.00032 -0.00018 D2 3.14070 0.00000 0.00000 0.00024 0.00025 3.14094 D3 -3.13691 -0.00005 0.00003 -0.00052 -0.00048 -3.13739 D4 0.00429 -0.00003 0.00002 -0.00058 -0.00056 0.00373 D5 0.00012 0.00002 -0.00004 -0.00033 -0.00037 -0.00025 D6 -3.12482 0.00002 -0.00010 -0.00037 -0.00047 -3.12529 D7 3.13658 0.00005 -0.00006 0.00048 0.00042 3.13700 D8 0.01164 0.00006 -0.00012 0.00044 0.00032 0.01196 D9 -3.13195 0.00006 -0.00008 -0.00162 -0.00169 -3.13364 D10 0.00176 0.00002 0.00001 -0.00074 -0.00073 0.00103 D11 0.01481 0.00002 -0.00006 -0.00244 -0.00250 0.01231 D12 -3.13467 -0.00002 0.00003 -0.00156 -0.00153 -3.13620 D13 0.00145 -0.00000 0.00001 -0.00008 -0.00007 0.00138 D14 -3.14010 0.00001 -0.00001 -0.00006 -0.00006 -3.14016 D15 -3.13974 -0.00002 0.00002 -0.00001 0.00001 -3.13973 D16 0.00190 -0.00001 0.00001 0.00001 0.00002 0.00192 D17 -0.00210 0.00001 -0.00000 -0.00012 -0.00012 -0.00222 D18 -3.13948 0.00001 -0.00001 0.00003 0.00001 -3.13947 D19 3.13945 0.00000 0.00001 -0.00014 -0.00013 3.13932 D20 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D21 0.00174 -0.00001 -0.00003 0.00009 0.00006 0.00180 D22 -3.12312 -0.00001 -0.00007 0.00040 0.00032 -3.12279 D23 3.13912 -0.00000 -0.00002 -0.00006 -0.00008 3.13905 D24 0.01426 -0.00001 -0.00006 0.00025 0.00019 0.01445 D25 -0.00074 -0.00001 0.00005 0.00014 0.00019 -0.00056 D26 3.12336 -0.00002 0.00011 0.00018 0.00029 3.12365 D27 3.12442 -0.00000 0.00009 -0.00017 -0.00008 3.12434 D28 -0.03467 -0.00001 0.00016 -0.00013 0.00003 -0.03464 D29 -0.03799 -0.00013 0.00026 0.00351 0.00377 -0.03422 D30 3.01851 0.00026 0.00010 0.00486 0.00496 3.02348 D31 3.12140 -0.00012 0.00019 0.00347 0.00366 3.12506 D32 -0.10529 0.00027 0.00004 0.00482 0.00485 -0.10043 D33 0.03828 0.00011 -0.00022 -0.00549 -0.00571 0.03258 D34 -3.06958 0.00009 -0.00027 -0.00513 -0.00540 -3.07497 D35 -3.02080 -0.00026 -0.00007 -0.00677 -0.00684 -3.02764 D36 0.15453 -0.00029 -0.00012 -0.00641 -0.00653 0.14800 D37 0.41888 -0.00146 -0.00000 0.00000 -0.00000 0.41888 D38 -2.70328 -0.00027 -0.00183 -0.00033 -0.00215 -2.70543 D39 -2.80597 -0.00107 -0.00016 0.00133 0.00117 -2.80480 D40 0.35506 0.00012 -0.00198 0.00100 -0.00098 0.35408 D41 -0.01207 -0.00002 0.00004 0.00354 0.00357 -0.00850 D42 3.13671 -0.00001 0.00001 0.00255 0.00255 3.13927 D43 3.09816 -0.00001 0.00009 0.00320 0.00328 3.10144 D44 -0.03624 0.00001 0.00006 0.00221 0.00226 -0.03397 D45 -3.13885 0.00001 -0.00002 -0.00218 -0.00221 -3.14105 D46 0.03226 -0.00002 -0.00006 -0.00356 -0.00362 0.02864 D47 0.03565 -0.00001 -0.00007 -0.00183 -0.00190 0.03375 D48 -3.07642 -0.00004 -0.00011 -0.00321 -0.00332 -3.07974 D49 -0.01459 -0.00004 0.00010 0.00044 0.00054 -0.01405 D50 3.13488 -0.00000 0.00001 -0.00044 -0.00043 3.13446 D51 3.11976 -0.00005 0.00013 0.00143 0.00156 3.12132 D52 -0.01395 -0.00001 0.00004 0.00056 0.00060 -0.01335 D53 0.01327 0.00000 -0.00001 -0.00102 -0.00102 0.01225 D54 -3.13675 -0.00001 0.00002 -0.00066 -0.00065 -3.13739 D55 -3.12102 0.00001 -0.00004 -0.00202 -0.00206 -3.12308 D56 0.01214 0.00001 -0.00001 -0.00167 -0.00168 0.01046 D57 0.01213 -0.00001 -0.00003 -0.00066 -0.00069 0.01144 D58 3.13948 -0.00001 -0.00000 -0.00014 -0.00014 3.13934 D59 -3.12081 0.00000 -0.00005 -0.00102 -0.00107 -3.12189 D60 0.00654 -0.00000 -0.00002 -0.00051 -0.00053 0.00601 D61 -0.01333 -0.00000 0.00001 0.00108 0.00109 -0.01224 D62 3.11501 0.00001 0.00004 0.00155 0.00159 3.11660 D63 -3.14080 0.00000 -0.00002 0.00057 0.00055 -3.14024 D64 -0.01246 0.00001 0.00001 0.00105 0.00106 -0.01140 D65 -0.01159 0.00001 0.00004 0.00022 0.00026 -0.01132 D66 3.10102 0.00003 0.00008 0.00157 0.00165 3.10267 D67 -3.13992 0.00000 0.00001 -0.00025 -0.00024 -3.14017 D68 -0.02732 0.00002 0.00005 0.00109 0.00115 -0.02617 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.021253 0.001800 NO RMS Displacement 0.004277 0.001200 NO Predicted change in Energy=-1.751136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004171 0.000116 0.002557 2 6 0 0.001477 0.004603 1.431647 3 6 0 1.178782 0.012645 2.128830 4 6 0 2.412380 0.018294 1.422265 5 6 0 2.451086 0.013261 0.049721 6 6 0 1.245954 0.004308 -0.722397 7 6 0 1.219890 0.020047 -2.148457 8 6 0 -0.022786 -0.010622 -2.848275 9 6 0 -1.257918 -0.016850 -2.099305 10 6 0 -1.210384 -0.003043 -0.702966 11 1 0 -2.145325 -0.001044 -0.145702 12 6 0 -2.510829 -0.044584 -2.786442 13 6 0 -2.565032 -0.079934 -4.153000 14 6 0 -1.355846 -0.103361 -4.900063 15 6 0 -0.134020 -0.076795 -4.275587 16 1 0 0.757054 -0.133462 -4.888510 17 1 0 -1.399683 -0.155078 -5.984592 18 1 0 -3.520569 -0.102983 -4.668894 19 1 0 -3.421868 -0.044543 -2.192932 20 6 0 2.463912 0.174240 -2.937842 21 8 0 3.600519 -0.098079 -2.582353 22 1 0 2.315913 0.598871 -3.949338 23 1 0 3.398104 0.000163 -0.470511 24 1 0 3.344791 0.022658 1.980638 25 1 0 1.176777 0.014680 3.215253 26 1 0 -0.954320 0.001908 1.950069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429108 0.000000 3 C 2.433222 1.368275 0.000000 4 C 2.802788 2.410960 1.421629 0.000000 5 C 2.455745 2.812539 2.437509 1.373098 0.000000 6 C 1.445126 2.487696 2.852030 2.441377 1.431290 7 C 2.474992 3.781787 4.277491 3.764584 2.519500 8 C 2.850913 4.280018 5.120145 4.916135 3.810380 9 C 2.447446 3.748887 4.880113 5.086627 4.286716 10 C 1.397398 2.454636 3.705054 4.200176 3.738070 11 H 2.146281 2.663985 4.027824 4.819913 4.600586 12 C 3.750180 4.909824 6.146251 6.477280 5.715573 13 C 4.881913 6.146739 7.313420 7.474481 6.544692 14 C 5.086592 6.476460 7.472826 7.361125 6.245535 15 C 4.280805 5.709422 6.538196 6.241691 5.039759 16 H 4.951751 6.366658 7.031519 6.526026 5.222777 17 H 6.149593 7.549129 8.514942 8.332072 7.160287 18 H 5.847917 7.045068 8.264764 8.503929 7.611800 19 H 4.062366 4.985907 6.312438 6.863821 6.286845 20 C 3.842876 5.018445 5.229611 4.363199 2.991925 21 O 4.436800 5.392202 5.298331 4.178778 2.874266 22 H 4.621555 5.887679 6.211349 5.403748 4.043969 23 H 3.435006 3.892980 3.417911 2.134146 1.080581 24 H 3.889584 3.388136 2.171096 1.086826 2.127730 25 H 3.422904 2.136044 1.086427 2.177506 3.412398 26 H 2.166931 1.087344 2.140606 3.407860 3.899774 6 7 8 9 10 6 C 0.000000 7 C 1.426385 0.000000 8 C 2.475738 1.426509 0.000000 9 C 2.857568 2.478570 1.444489 0.000000 10 C 2.456425 2.827757 2.452101 1.397216 0.000000 11 H 3.439967 3.916139 3.436447 2.145764 1.088422 12 C 4.286734 3.785428 2.489043 1.429235 2.456371 13 C 5.128328 4.284136 2.858344 2.435199 3.707253 14 C 4.922789 3.771072 2.448568 2.803805 4.200815 15 C 3.812619 2.523317 1.433168 2.450091 3.731973 16 H 4.196963 2.783104 2.187646 3.442873 4.626726 17 H 5.891985 4.648523 3.428294 3.890330 5.287204 18 H 6.189191 5.370259 3.944321 3.424879 4.590809 19 H 4.894223 4.642420 3.461847 2.166151 2.666905 20 C 2.533869 1.481383 2.495168 3.819906 4.304248 21 O 3.002315 2.422729 3.634103 4.883068 5.165841 22 H 3.451299 2.186201 2.655811 4.071118 4.830735 23 H 2.166844 2.749639 4.166097 4.932728 4.614348 24 H 3.422259 4.643774 5.887282 6.150807 5.286966 25 H 3.938272 5.363887 6.181098 5.845790 4.588169 26 H 3.461688 4.639551 4.887946 4.060782 2.665368 11 12 13 14 15 11 H 0.000000 12 C 2.666270 0.000000 13 C 4.029990 1.368090 0.000000 14 C 4.820549 2.409322 1.421542 0.000000 15 C 4.594239 2.804962 2.434103 1.372420 0.000000 16 H 5.561975 3.886599 3.402954 2.113146 1.083004 17 H 5.888323 3.387480 2.172191 1.086646 2.128082 18 H 4.728737 2.136963 1.086152 2.177030 3.409412 19 H 2.413007 1.087311 2.139460 3.405945 3.892099 20 C 5.391830 4.981853 5.179913 4.303246 2.932888 21 O 6.241907 6.114990 6.362491 5.471505 4.100522 22 H 5.893232 5.006376 4.932127 3.857308 2.562251 23 H 5.552936 6.346734 7.009004 6.498592 5.192343 24 H 5.887551 7.551017 8.518102 8.334022 7.159076 25 H 4.725741 7.044310 8.264457 8.502146 7.605212 26 H 2.410551 4.985922 6.312570 6.862697 6.279958 16 17 18 19 20 16 H 0.000000 17 H 2.419376 0.000000 18 H 4.283365 2.496383 0.000000 19 H 4.973674 4.298620 2.478618 0.000000 20 C 2.610201 4.931380 6.235976 5.936763 0.000000 21 O 3.661271 6.048182 7.420483 7.033380 1.221641 22 H 1.961733 4.303063 5.922404 6.034987 1.106951 23 H 5.148953 7.310811 8.093521 7.034255 2.644001 24 H 7.342067 9.272892 9.558516 7.950527 4.999037 25 H 8.115978 9.555319 9.178163 7.099261 6.288303 26 H 7.050765 7.948701 7.099810 4.822386 5.967049 21 22 23 24 25 21 O 0.000000 22 H 2.001151 0.000000 23 H 2.123794 3.692131 0.000000 24 H 4.571745 6.046092 2.451831 0.000000 25 H 6.284861 7.278068 4.303413 2.494920 0.000000 26 H 6.426461 6.771543 4.980241 4.299270 2.478393 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9699949 0.4425086 0.3042591 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5528659902 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000189 0.000650 0.000131 Rot= 1.000000 0.000219 0.000006 0.000391 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845453926 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020946 -0.000011847 -0.000008570 2 6 0.000002637 -0.000005077 0.000006737 3 6 -0.000012070 0.000002310 0.000004861 4 6 0.000017435 -0.000006695 -0.000019459 5 6 -0.000024336 -0.000022145 0.000003713 6 6 0.000193191 -0.001104216 -0.000047258 7 6 -0.000204854 0.002338190 0.000299403 8 6 0.000027108 -0.000026700 0.000018039 9 6 -0.000008609 0.000026274 0.000015316 10 6 0.000011343 -0.000004784 -0.000001293 11 1 -0.000000660 0.000003166 0.000001073 12 6 0.000003597 -0.000008832 -0.000004164 13 6 -0.000003896 0.000002071 0.000017501 14 6 0.000031395 0.000000481 -0.000005588 15 6 -0.000020503 -0.000003765 -0.000030815 16 1 -0.000007738 -0.000006063 0.000003346 17 1 -0.000007169 0.000000342 0.000003032 18 1 -0.000003936 -0.000002465 -0.000000544 19 1 -0.000004450 0.000002731 -0.000003697 20 6 -0.000018705 -0.002512548 -0.000775449 21 8 0.000042152 0.001327242 0.000520115 22 1 -0.000003183 -0.000002643 0.000000075 23 1 0.000010577 0.000005733 0.000006619 24 1 -0.000000375 0.000002436 -0.000002317 25 1 0.000002918 0.000002648 -0.000000077 26 1 -0.000000923 0.000004156 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512548 RMS 0.000450285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001506047 RMS 0.000168185 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.53D-06 DEPred=-1.75D-06 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 9.6679D-01 5.5231D-02 Trust test= 8.71D-01 RLast= 1.84D-02 DXMaxT set to 5.75D-01 ITU= 1 1 0 Eigenvalues --- 0.00859 0.01530 0.01623 0.01708 0.01781 Eigenvalues --- 0.01807 0.01869 0.01929 0.01954 0.01991 Eigenvalues --- 0.02002 0.02081 0.02113 0.02135 0.02155 Eigenvalues --- 0.02178 0.02203 0.02225 0.02297 0.02458 Eigenvalues --- 0.02631 0.04505 0.14595 0.15752 0.15946 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16031 0.16583 0.21577 0.21990 0.22471 Eigenvalues --- 0.22590 0.23290 0.23516 0.23583 0.24561 Eigenvalues --- 0.25242 0.26430 0.32501 0.33585 0.34991 Eigenvalues --- 0.35116 0.35126 0.35172 0.35199 0.35229 Eigenvalues --- 0.35260 0.35325 0.35637 0.36016 0.37187 Eigenvalues --- 0.38140 0.38964 0.39923 0.40217 0.40375 Eigenvalues --- 0.41633 0.41718 0.44696 0.45704 0.48116 Eigenvalues --- 0.48687 0.48866 0.50294 0.51031 0.78237 Eigenvalues --- 0.877531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.65723603D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86477 0.13523 Iteration 1 RMS(Cart)= 0.00064779 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70062 0.00001 -0.00000 0.00002 0.00002 2.70064 R2 2.73089 0.00001 -0.00001 0.00007 0.00006 2.73095 R3 2.64070 -0.00000 0.00001 -0.00002 -0.00002 2.64068 R4 2.58567 0.00000 0.00000 -0.00001 -0.00001 2.58566 R5 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R6 2.68649 0.00001 -0.00001 0.00003 0.00002 2.68651 R7 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R8 2.59478 -0.00002 0.00001 -0.00004 -0.00003 2.59475 R9 2.05380 -0.00000 0.00000 -0.00001 -0.00000 2.05380 R10 2.70475 -0.00001 -0.00001 -0.00000 -0.00001 2.70474 R11 2.04200 0.00001 0.00000 0.00000 0.00000 2.04200 R12 2.69548 -0.00004 0.00001 -0.00007 -0.00005 2.69542 R13 2.69571 -0.00002 0.00001 -0.00010 -0.00009 2.69562 R14 2.79941 0.00003 -0.00004 0.00016 0.00013 2.79953 R15 2.72969 0.00001 -0.00001 0.00001 0.00000 2.72969 R16 2.70829 0.00002 0.00000 0.00002 0.00003 2.70832 R17 2.64036 0.00000 0.00001 -0.00002 -0.00001 2.64034 R18 2.70086 -0.00000 0.00000 -0.00001 -0.00001 2.70086 R19 2.05682 0.00000 -0.00000 0.00000 0.00000 2.05682 R20 2.58531 -0.00001 0.00000 -0.00001 -0.00001 2.58530 R21 2.05472 0.00000 -0.00000 0.00001 0.00000 2.05472 R22 2.68633 0.00001 -0.00000 0.00004 0.00004 2.68636 R23 2.05253 0.00000 -0.00000 0.00001 0.00001 2.05254 R24 2.59350 -0.00002 0.00001 -0.00004 -0.00003 2.59347 R25 2.05346 -0.00000 0.00000 -0.00001 -0.00001 2.05346 R26 2.04658 -0.00001 -0.00000 0.00001 0.00000 2.04659 R27 2.30857 -0.00011 0.00002 -0.00014 -0.00012 2.30844 R28 2.09183 -0.00000 0.00000 0.00003 0.00003 2.09186 A1 2.09234 -0.00001 0.00001 -0.00001 -0.00000 2.09234 A2 2.10400 0.00001 0.00000 -0.00003 -0.00002 2.10398 A3 2.08684 -0.00000 -0.00001 0.00003 0.00002 2.08686 A4 2.10941 -0.00000 -0.00000 0.00000 0.00000 2.10941 A5 2.06382 0.00000 -0.00000 -0.00000 -0.00001 2.06381 A6 2.10996 0.00000 0.00000 0.00000 0.00001 2.10996 A7 2.08680 0.00000 -0.00001 -0.00000 -0.00001 2.08679 A8 2.10361 0.00000 0.00000 0.00002 0.00002 2.10362 A9 2.09278 -0.00000 0.00000 -0.00001 -0.00001 2.09277 A10 2.11912 0.00000 0.00000 0.00000 0.00001 2.11913 A11 2.08188 0.00000 0.00000 -0.00000 0.00000 2.08188 A12 2.08218 -0.00000 -0.00001 -0.00000 -0.00001 2.08217 A13 2.11242 0.00000 -0.00000 0.00002 0.00002 2.11244 A14 2.10133 -0.00001 0.00002 -0.00011 -0.00009 2.10124 A15 2.06932 0.00001 -0.00001 0.00008 0.00007 2.06939 A16 2.04628 0.00001 -0.00000 -0.00002 -0.00002 2.04626 A17 2.07804 -0.00002 0.00002 -0.00010 -0.00008 2.07795 A18 2.15874 0.00002 -0.00002 0.00013 0.00011 2.15885 A19 2.10151 0.00005 -0.00003 0.00010 0.00007 2.10158 A20 2.11595 -0.00009 0.00005 -0.00021 -0.00016 2.11579 A21 2.06278 0.00007 -0.00003 0.00010 0.00007 2.06285 A22 2.08357 -0.00004 0.00001 -0.00001 -0.00001 2.08357 A23 2.16178 0.00004 0.00001 -0.00005 -0.00004 2.16174 A24 2.03736 -0.00000 -0.00001 0.00007 0.00005 2.03741 A25 2.08179 0.00000 -0.00000 -0.00002 -0.00002 2.08177 A26 2.09483 -0.00000 0.00001 -0.00004 -0.00004 2.09480 A27 2.10655 0.00000 -0.00001 0.00006 0.00006 2.10660 A28 2.13407 0.00000 -0.00000 -0.00000 -0.00000 2.13406 A29 2.07483 -0.00000 0.00000 -0.00000 -0.00000 2.07483 A30 2.07426 -0.00000 -0.00000 0.00001 0.00000 2.07427 A31 2.11235 0.00000 0.00000 -0.00001 -0.00001 2.11234 A32 2.06245 0.00001 -0.00001 0.00006 0.00005 2.06250 A33 2.10836 -0.00001 0.00001 -0.00005 -0.00004 2.10832 A34 2.08480 0.00001 -0.00001 0.00005 0.00004 2.08484 A35 2.10580 -0.00000 0.00001 -0.00004 -0.00003 2.10577 A36 2.09250 -0.00000 0.00000 -0.00002 -0.00002 2.09249 A37 2.11511 -0.00000 0.00001 -0.00003 -0.00002 2.11509 A38 2.08401 -0.00001 0.00000 -0.00004 -0.00004 2.08396 A39 2.08400 0.00001 -0.00001 0.00007 0.00006 2.08406 A40 2.12134 -0.00000 0.00000 -0.00003 -0.00003 2.12131 A41 2.09693 0.00000 0.00000 -0.00005 -0.00005 2.09688 A42 2.06459 0.00000 -0.00001 0.00008 0.00007 2.06466 A43 2.21812 -0.00008 0.00002 -0.00022 -0.00020 2.21792 A44 1.99827 0.00003 -0.00003 0.00004 0.00001 1.99828 A45 2.06667 0.00003 0.00001 0.00018 0.00019 2.06686 D1 -0.00018 -0.00001 -0.00004 -0.00016 -0.00021 -0.00039 D2 3.14094 -0.00000 -0.00003 -0.00022 -0.00025 3.14069 D3 -3.13739 -0.00004 0.00007 -0.00015 -0.00009 -3.13748 D4 0.00373 -0.00003 0.00008 -0.00020 -0.00013 0.00360 D5 -0.00025 0.00002 0.00005 0.00025 0.00030 0.00005 D6 -3.12529 0.00004 0.00006 -0.00011 -0.00004 -3.12534 D7 3.13700 0.00005 -0.00006 0.00024 0.00018 3.13718 D8 0.01196 0.00006 -0.00004 -0.00012 -0.00016 0.01180 D9 -3.13364 0.00008 0.00023 0.00008 0.00030 -3.13334 D10 0.00103 0.00001 0.00010 0.00011 0.00021 0.00124 D11 0.01231 0.00005 0.00034 0.00009 0.00043 0.01274 D12 -3.13620 -0.00001 0.00021 0.00012 0.00033 -3.13587 D13 0.00138 -0.00000 0.00001 -0.00005 -0.00004 0.00134 D14 -3.14016 0.00000 0.00001 -0.00002 -0.00001 -3.14017 D15 -3.13973 -0.00001 -0.00000 0.00001 0.00001 -3.13973 D16 0.00192 -0.00001 -0.00000 0.00003 0.00003 0.00195 D17 -0.00222 0.00001 0.00002 0.00017 0.00019 -0.00203 D18 -3.13947 0.00000 -0.00000 0.00007 0.00007 -3.13939 D19 3.13932 0.00000 0.00002 0.00015 0.00016 3.13948 D20 0.00207 -0.00001 -0.00000 0.00005 0.00005 0.00212 D21 0.00180 -0.00000 -0.00001 -0.00008 -0.00009 0.00171 D22 -3.12279 -0.00002 -0.00004 -0.00017 -0.00021 -3.12301 D23 3.13905 0.00001 0.00001 0.00002 0.00003 3.13908 D24 0.01445 -0.00001 -0.00003 -0.00007 -0.00010 0.01436 D25 -0.00056 -0.00002 -0.00003 -0.00013 -0.00016 -0.00071 D26 3.12365 -0.00003 -0.00004 0.00024 0.00020 3.12385 D27 3.12434 0.00000 0.00001 -0.00004 -0.00003 3.12431 D28 -0.03464 -0.00002 -0.00000 0.00033 0.00032 -0.03431 D29 -0.03422 -0.00018 -0.00051 0.00007 -0.00044 -0.03466 D30 3.02348 0.00022 -0.00067 -0.00001 -0.00068 3.02280 D31 3.12506 -0.00017 -0.00049 -0.00031 -0.00080 3.12425 D32 -0.10043 0.00024 -0.00066 -0.00039 -0.00104 -0.10147 D33 0.03258 0.00019 0.00077 0.00001 0.00078 0.03336 D34 -3.07497 0.00016 0.00073 -0.00008 0.00065 -3.07432 D35 -3.02764 -0.00020 0.00092 0.00010 0.00102 -3.02661 D36 0.14800 -0.00022 0.00088 0.00001 0.00090 0.14889 D37 0.41888 -0.00151 0.00000 0.00000 -0.00000 0.41888 D38 -2.70543 -0.00020 0.00029 -0.00027 0.00002 -2.70541 D39 -2.80480 -0.00111 -0.00016 -0.00008 -0.00024 -2.80503 D40 0.35408 0.00019 0.00013 -0.00035 -0.00022 0.35386 D41 -0.00850 -0.00007 -0.00048 -0.00004 -0.00052 -0.00902 D42 3.13927 -0.00004 -0.00035 0.00013 -0.00021 3.13905 D43 3.10144 -0.00004 -0.00044 0.00004 -0.00040 3.10104 D44 -0.03397 -0.00001 -0.00031 0.00021 -0.00010 -0.03407 D45 -3.14105 0.00004 0.00030 -0.00012 0.00017 -3.14088 D46 0.02864 0.00003 0.00049 -0.00010 0.00039 0.02903 D47 0.03375 0.00001 0.00026 -0.00021 0.00005 0.03380 D48 -3.07974 0.00000 0.00045 -0.00018 0.00026 -3.07948 D49 -0.01405 -0.00005 -0.00007 -0.00001 -0.00008 -0.01413 D50 3.13446 0.00001 0.00006 -0.00004 0.00002 3.13447 D51 3.12132 -0.00008 -0.00021 -0.00018 -0.00039 3.12093 D52 -0.01335 -0.00002 -0.00008 -0.00021 -0.00029 -0.01365 D53 0.01225 0.00001 0.00014 -0.00009 0.00005 0.01230 D54 -3.13739 -0.00000 0.00009 -0.00007 0.00002 -3.13737 D55 -3.12308 0.00004 0.00028 0.00008 0.00036 -3.12272 D56 0.01046 0.00003 0.00023 0.00010 0.00033 0.01079 D57 0.01144 0.00000 0.00009 -0.00004 0.00005 0.01149 D58 3.13934 -0.00000 0.00002 -0.00009 -0.00007 3.13927 D59 -3.12189 0.00001 0.00015 -0.00007 0.00008 -3.12181 D60 0.00601 0.00001 0.00007 -0.00012 -0.00004 0.00596 D61 -0.01224 -0.00001 -0.00015 0.00005 -0.00010 -0.01234 D62 3.11660 -0.00000 -0.00022 0.00005 -0.00016 3.11644 D63 -3.14024 -0.00000 -0.00007 0.00010 0.00002 -3.14022 D64 -0.01140 0.00001 -0.00014 0.00010 -0.00004 -0.01144 D65 -0.01132 0.00000 -0.00004 0.00008 0.00004 -0.01128 D66 3.10267 0.00001 -0.00022 0.00006 -0.00017 3.10251 D67 -3.14017 -0.00000 0.00003 0.00008 0.00011 -3.14005 D68 -0.02617 0.00001 -0.00016 0.00006 -0.00010 -0.02627 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003332 0.001800 NO RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-8.346908D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004156 0.000355 0.002512 2 6 0 0.001504 0.004643 1.431612 3 6 0 1.178813 0.012216 2.128787 4 6 0 2.412415 0.017525 1.422200 5 6 0 2.451111 0.012844 0.049672 6 6 0 1.245992 0.004511 -0.722465 7 6 0 1.219804 0.020397 -2.148492 8 6 0 -0.022827 -0.010627 -2.848277 9 6 0 -1.257959 -0.016393 -2.099301 10 6 0 -1.210382 -0.002430 -0.702971 11 1 0 -2.145307 -0.000098 -0.145676 12 6 0 -2.510848 -0.044213 -2.786467 13 6 0 -2.564996 -0.080134 -4.153007 14 6 0 -1.355795 -0.104139 -4.900066 15 6 0 -0.133995 -0.077454 -4.275578 16 1 0 0.757130 -0.134731 -4.888373 17 1 0 -1.399682 -0.156463 -5.984560 18 1 0 -3.520531 -0.103313 -4.668909 19 1 0 -3.421938 -0.043798 -2.193031 20 6 0 2.463852 0.175437 -2.937797 21 8 0 3.600446 -0.096316 -2.582059 22 1 0 2.315690 0.600136 -3.949259 23 1 0 3.398170 -0.000322 -0.470484 24 1 0 3.344834 0.021451 1.980558 25 1 0 1.176835 0.014114 3.215211 26 1 0 -0.954295 0.002219 1.950035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429117 0.000000 3 C 2.433229 1.368272 0.000000 4 C 2.802788 2.410964 1.421642 0.000000 5 C 2.455751 2.812543 2.437511 1.373082 0.000000 6 C 1.445157 2.487729 2.852053 2.441372 1.431285 7 C 2.474934 3.781752 4.277483 3.764595 2.519544 8 C 2.850871 4.279985 5.120120 4.916114 3.810385 9 C 2.447431 3.748870 4.880102 5.086626 4.286740 10 C 1.397389 2.454620 3.705040 4.200168 3.738080 11 H 2.146273 2.663955 4.027792 4.819894 4.600586 12 C 3.750187 4.909836 6.146260 6.477285 5.715591 13 C 4.881877 6.146712 7.313383 7.474429 6.544653 14 C 5.086563 6.476437 7.472787 7.361064 6.245489 15 C 4.280767 5.709388 6.538149 6.241626 5.039714 16 H 4.951622 6.366522 7.031355 6.525832 5.222609 17 H 6.149562 7.549098 8.514898 8.332013 7.160253 18 H 5.847890 7.045050 8.264735 8.503885 7.611768 19 H 4.062462 4.986014 6.312540 6.863916 6.286942 20 C 3.842802 5.018372 5.229554 4.363159 2.991917 21 O 4.436497 5.391858 5.297939 4.178334 2.873830 22 H 4.621462 5.887600 6.211342 5.403829 4.044094 23 H 3.435047 3.892986 3.417881 2.134077 1.080582 24 H 3.889582 3.388139 2.171107 1.086823 2.127707 25 H 3.422918 2.136053 1.086428 2.177511 3.412392 26 H 2.166936 1.087345 2.140608 3.407870 3.899780 6 7 8 9 10 6 C 0.000000 7 C 1.426357 0.000000 8 C 2.475724 1.426462 0.000000 9 C 2.857601 2.478524 1.444489 0.000000 10 C 2.456462 2.827695 2.452079 1.397210 0.000000 11 H 3.440002 3.916078 3.436434 2.145763 1.088424 12 C 4.286763 3.785361 2.489015 1.429232 2.456403 13 C 5.128296 4.284028 2.858281 2.435184 3.707259 14 C 4.922749 3.770992 2.448548 2.803847 4.200845 15 C 3.812571 2.523260 1.433182 2.450144 3.731991 16 H 4.196805 2.782998 2.187631 3.442893 4.626684 17 H 5.891956 4.648484 3.428304 3.890366 5.287225 18 H 6.189167 5.370157 3.944264 3.424861 4.590820 19 H 4.894331 4.642400 3.461850 2.166182 2.667016 20 C 2.533790 1.481449 2.495237 3.819915 4.304193 21 O 3.001951 2.422614 3.634051 4.882985 5.165642 22 H 3.451264 2.186280 2.655910 4.071046 4.830596 23 H 2.166884 2.749804 4.166201 4.932833 4.614413 24 H 3.422244 4.643793 5.887260 6.150804 5.286955 25 H 3.938295 5.363879 6.181075 5.845784 4.588162 26 H 3.461722 4.639500 4.887903 4.060748 2.665340 11 12 13 14 15 11 H 0.000000 12 C 2.666335 0.000000 13 C 4.030043 1.368084 0.000000 14 C 4.820620 2.409365 1.421562 0.000000 15 C 4.594284 2.804993 2.434090 1.372404 0.000000 16 H 5.561964 3.886630 3.402979 2.113179 1.083007 17 H 5.888376 3.387490 2.172180 1.086642 2.128103 18 H 4.728797 2.136946 1.086158 2.177043 3.409399 19 H 2.413164 1.087314 2.139434 3.405969 3.892133 20 C 5.391761 4.981846 5.179899 4.303297 2.932988 21 O 6.241706 6.114934 6.362453 5.471521 4.100538 22 H 5.893048 5.006270 4.932076 3.857440 2.562532 23 H 5.552985 6.346827 7.009044 6.498628 5.192387 24 H 5.887528 7.551017 8.518042 8.333947 7.159000 25 H 4.725716 7.044328 8.264431 8.502113 7.605168 26 H 2.410502 4.985927 6.312548 6.862681 6.279928 16 17 18 19 20 16 H 0.000000 17 H 2.419491 0.000000 18 H 4.283403 2.496351 0.000000 19 H 4.973706 4.298593 2.478554 0.000000 20 C 2.610335 4.931512 6.235967 5.936772 0.000000 21 O 3.661284 6.048298 7.420465 7.033348 1.221575 22 H 1.962416 4.303357 5.922349 6.034846 1.106967 23 H 5.148874 7.310868 8.093566 7.034411 2.644140 24 H 7.341854 9.272820 9.558463 7.950618 4.999006 25 H 8.115811 9.555277 9.178147 7.099378 6.288238 26 H 7.050642 7.948669 7.099797 4.822487 5.966961 21 22 23 24 25 21 O 0.000000 22 H 2.001219 0.000000 23 H 2.123413 3.692450 0.000000 24 H 4.571289 6.046217 2.451719 0.000000 25 H 6.284459 7.278052 4.303357 2.494923 0.000000 26 H 6.426138 6.771408 4.980248 4.299280 2.478413 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9700496 0.4425086 0.3042659 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5597986843 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000017 -0.000065 0.000007 Rot= 1.000000 -0.000035 0.000002 -0.000062 Ang= -0.01 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) = -652.845454015 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002295 0.000002415 0.000000850 2 6 0.000001810 0.000000337 0.000001433 3 6 -0.000001775 -0.000002302 0.000002801 4 6 -0.000000728 0.000003043 0.000000221 5 6 -0.000007056 0.000000289 -0.000002640 6 6 0.000151821 -0.001135477 -0.000021912 7 6 -0.000150954 0.002347509 0.000276792 8 6 0.000007822 0.000000744 0.000008855 9 6 -0.000004272 -0.000001221 0.000002972 10 6 0.000002606 0.000000892 -0.000000342 11 1 0.000000206 0.000000057 0.000000374 12 6 0.000000696 -0.000000823 -0.000002025 13 6 -0.000002138 -0.000000011 0.000003556 14 6 0.000008130 -0.000000898 -0.000000830 15 6 -0.000008048 -0.000003549 -0.000009768 16 1 -0.000003811 -0.000000087 0.000001167 17 1 -0.000002716 0.000000940 0.000000162 18 1 -0.000000221 -0.000000530 -0.000000206 19 1 -0.000000699 0.000000619 -0.000000694 20 6 -0.000133739 -0.002535077 -0.000766088 21 8 0.000140997 0.001320362 0.000502446 22 1 0.000002256 0.000000013 0.000002009 23 1 0.000000548 0.000001468 0.000002006 24 1 0.000000521 -0.000000177 -0.000000665 25 1 0.000001134 0.000000965 0.000000060 26 1 -0.000000093 0.000000501 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535077 RMS 0.000452496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001503018 RMS 0.000167022 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.93D-08 DEPred=-8.35D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.82D-03 DXMaxT set to 5.75D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00892 0.01533 0.01619 0.01704 0.01777 Eigenvalues --- 0.01827 0.01901 0.01927 0.01955 0.01987 Eigenvalues --- 0.02007 0.02078 0.02113 0.02134 0.02157 Eigenvalues --- 0.02179 0.02202 0.02230 0.02302 0.02466 Eigenvalues --- 0.02649 0.04529 0.14589 0.15355 0.15929 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16027 0.16577 0.20977 0.21829 0.22165 Eigenvalues --- 0.22589 0.22781 0.23398 0.23604 0.24560 Eigenvalues --- 0.25149 0.26631 0.31785 0.33487 0.34988 Eigenvalues --- 0.35012 0.35127 0.35127 0.35182 0.35209 Eigenvalues --- 0.35229 0.35270 0.35642 0.36013 0.37127 Eigenvalues --- 0.38140 0.38968 0.39873 0.40206 0.40380 Eigenvalues --- 0.41595 0.41730 0.44717 0.45703 0.48253 Eigenvalues --- 0.48692 0.49274 0.50294 0.51159 0.75894 Eigenvalues --- 0.861771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.47902138D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92125 0.06742 0.01133 Iteration 1 RMS(Cart)= 0.00003623 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70064 0.00000 -0.00000 0.00001 0.00001 2.70065 R2 2.73095 0.00000 -0.00001 0.00002 0.00002 2.73097 R3 2.64068 0.00001 0.00000 -0.00001 -0.00000 2.64068 R4 2.58566 -0.00000 0.00000 -0.00001 -0.00001 2.58565 R5 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R6 2.68651 0.00000 -0.00000 0.00000 0.00000 2.68651 R7 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R8 2.59475 0.00000 0.00000 -0.00000 0.00000 2.59475 R9 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R10 2.70474 -0.00001 0.00000 -0.00001 -0.00001 2.70473 R11 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R12 2.69542 -0.00001 0.00001 -0.00001 -0.00000 2.69542 R13 2.69562 -0.00001 0.00001 -0.00002 -0.00002 2.69561 R14 2.79953 0.00002 -0.00001 0.00009 0.00008 2.79961 R15 2.72969 0.00000 -0.00000 0.00001 0.00001 2.72969 R16 2.70832 0.00001 -0.00000 0.00002 0.00002 2.70834 R17 2.64034 0.00001 0.00000 -0.00000 -0.00000 2.64034 R18 2.70086 0.00000 0.00000 0.00000 0.00000 2.70086 R19 2.05682 0.00000 -0.00000 0.00000 0.00000 2.05682 R20 2.58530 -0.00000 0.00000 -0.00001 -0.00000 2.58530 R21 2.05472 0.00000 -0.00000 0.00000 0.00000 2.05473 R22 2.68636 0.00000 -0.00000 0.00001 0.00001 2.68637 R23 2.05254 0.00000 -0.00000 0.00000 0.00000 2.05254 R24 2.59347 -0.00000 0.00000 -0.00001 -0.00001 2.59346 R25 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 R26 2.04659 -0.00000 -0.00000 -0.00001 -0.00001 2.04658 R27 2.30844 -0.00002 0.00001 -0.00004 -0.00003 2.30841 R28 2.09186 -0.00000 -0.00000 0.00001 0.00000 2.09187 A1 2.09234 0.00000 0.00000 0.00001 0.00001 2.09235 A2 2.10398 0.00000 0.00000 -0.00002 -0.00002 2.10396 A3 2.08686 -0.00000 -0.00000 0.00001 0.00000 2.08686 A4 2.10941 -0.00000 -0.00000 0.00000 0.00000 2.10942 A5 2.06381 -0.00000 0.00000 -0.00001 -0.00001 2.06381 A6 2.10996 0.00000 -0.00000 0.00000 0.00000 2.10996 A7 2.08679 -0.00000 0.00000 -0.00002 -0.00002 2.08677 A8 2.10362 0.00000 -0.00000 0.00002 0.00001 2.10364 A9 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A10 2.11913 0.00000 -0.00000 0.00001 0.00001 2.11914 A11 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A12 2.08217 -0.00000 0.00000 -0.00001 -0.00001 2.08216 A13 2.11244 -0.00000 -0.00000 0.00001 0.00001 2.11245 A14 2.10124 -0.00000 0.00001 -0.00004 -0.00003 2.10121 A15 2.06939 0.00000 -0.00001 0.00002 0.00002 2.06941 A16 2.04626 0.00000 0.00000 -0.00003 -0.00003 2.04624 A17 2.07795 -0.00002 0.00001 -0.00003 -0.00003 2.07793 A18 2.15885 0.00002 -0.00001 0.00006 0.00005 2.15890 A19 2.10158 0.00003 -0.00001 0.00003 0.00002 2.10161 A20 2.11579 -0.00002 0.00002 -0.00008 -0.00006 2.11573 A21 2.06285 0.00002 -0.00001 0.00005 0.00004 2.06289 A22 2.08357 -0.00002 0.00000 -0.00000 -0.00000 2.08356 A23 2.16174 0.00002 0.00000 0.00000 0.00001 2.16175 A24 2.03741 -0.00000 -0.00001 0.00000 -0.00000 2.03741 A25 2.08177 -0.00000 0.00000 -0.00001 -0.00001 2.08176 A26 2.09480 -0.00000 0.00000 -0.00001 -0.00000 2.09479 A27 2.10660 0.00000 -0.00000 0.00002 0.00001 2.10662 A28 2.13406 0.00001 0.00000 0.00001 0.00001 2.13407 A29 2.07483 -0.00000 0.00000 -0.00001 -0.00001 2.07483 A30 2.07427 -0.00000 -0.00000 -0.00000 -0.00000 2.07427 A31 2.11234 0.00000 0.00000 0.00000 0.00000 2.11234 A32 2.06250 0.00000 -0.00000 0.00001 0.00001 2.06250 A33 2.10832 -0.00000 0.00000 -0.00002 -0.00001 2.10831 A34 2.08484 0.00000 -0.00000 0.00001 0.00001 2.08485 A35 2.10577 -0.00000 0.00000 -0.00000 0.00000 2.10577 A36 2.09249 -0.00000 0.00000 -0.00001 -0.00001 2.09248 A37 2.11509 -0.00000 0.00000 -0.00001 -0.00001 2.11508 A38 2.08396 -0.00000 0.00000 -0.00002 -0.00001 2.08395 A39 2.08406 0.00000 -0.00001 0.00003 0.00002 2.08408 A40 2.12131 -0.00000 0.00000 0.00000 0.00001 2.12132 A41 2.09688 0.00000 0.00000 -0.00001 -0.00001 2.09687 A42 2.06466 -0.00000 -0.00001 0.00001 0.00000 2.06466 A43 2.21792 -0.00001 0.00002 -0.00003 -0.00002 2.21790 A44 1.99828 -0.00000 -0.00000 0.00001 0.00000 1.99828 A45 2.06686 -0.00001 -0.00001 0.00003 0.00001 2.06688 D1 -0.00039 -0.00001 0.00001 0.00001 0.00003 -0.00036 D2 3.14069 0.00000 0.00002 -0.00001 0.00000 3.14070 D3 -3.13748 -0.00004 0.00001 0.00001 0.00002 -3.13746 D4 0.00360 -0.00002 0.00002 -0.00002 -0.00000 0.00360 D5 0.00005 0.00002 -0.00002 -0.00004 -0.00006 -0.00001 D6 -3.12534 0.00004 0.00001 0.00004 0.00005 -3.12529 D7 3.13718 0.00004 -0.00002 -0.00003 -0.00005 3.13713 D8 0.01180 0.00007 0.00001 0.00004 0.00005 0.01185 D9 -3.13334 0.00007 -0.00000 0.00001 0.00000 -3.13333 D10 0.00124 0.00001 -0.00001 0.00001 -0.00000 0.00124 D11 0.01274 0.00005 -0.00001 0.00001 0.00000 0.01274 D12 -3.13587 -0.00001 -0.00001 0.00000 -0.00000 -3.13588 D13 0.00134 -0.00000 0.00000 0.00002 0.00002 0.00137 D14 -3.14017 0.00000 0.00000 -0.00003 -0.00003 -3.14020 D15 -3.13973 -0.00001 -0.00000 0.00005 0.00005 -3.13968 D16 0.00195 -0.00001 -0.00000 -0.00000 -0.00000 0.00195 D17 -0.00203 0.00001 -0.00001 -0.00003 -0.00004 -0.00207 D18 -3.13939 0.00000 -0.00001 -0.00003 -0.00003 -3.13943 D19 3.13948 0.00000 -0.00001 0.00002 0.00001 3.13949 D20 0.00212 -0.00000 -0.00000 0.00002 0.00002 0.00213 D21 0.00171 -0.00000 0.00001 0.00000 0.00001 0.00172 D22 -3.12301 -0.00001 0.00001 -0.00005 -0.00003 -3.12304 D23 3.13908 0.00000 -0.00000 0.00000 0.00000 3.13908 D24 0.01436 -0.00001 0.00001 -0.00005 -0.00004 0.01431 D25 -0.00071 -0.00001 0.00001 0.00003 0.00004 -0.00067 D26 3.12385 -0.00004 -0.00002 -0.00005 -0.00007 3.12378 D27 3.12431 0.00000 0.00000 0.00008 0.00008 3.12439 D28 -0.03431 -0.00002 -0.00003 -0.00000 -0.00003 -0.03434 D29 -0.03466 -0.00018 -0.00001 -0.00007 -0.00008 -0.03474 D30 3.02280 0.00022 -0.00000 -0.00001 -0.00001 3.02279 D31 3.12425 -0.00015 0.00002 0.00001 0.00004 3.12429 D32 -0.10147 0.00025 0.00003 0.00008 0.00011 -0.10137 D33 0.03336 0.00018 0.00000 0.00005 0.00005 0.03341 D34 -3.07432 0.00015 0.00001 0.00005 0.00006 -3.07427 D35 -3.02661 -0.00021 -0.00000 -0.00001 -0.00001 -3.02662 D36 0.14889 -0.00023 0.00000 -0.00001 -0.00001 0.14889 D37 0.41888 -0.00150 0.00000 0.00000 -0.00000 0.41888 D38 -2.70541 -0.00019 0.00002 -0.00001 0.00001 -2.70540 D39 -2.80503 -0.00111 0.00001 0.00006 0.00007 -2.80497 D40 0.35386 0.00020 0.00003 0.00005 0.00008 0.35394 D41 -0.00902 -0.00006 0.00000 0.00000 0.00000 -0.00902 D42 3.13905 -0.00004 -0.00001 -0.00000 -0.00001 3.13904 D43 3.10104 -0.00004 -0.00001 0.00000 -0.00000 3.10104 D44 -0.03407 -0.00002 -0.00002 0.00000 -0.00002 -0.03409 D45 -3.14088 0.00003 0.00001 0.00001 0.00002 -3.14086 D46 0.02903 0.00002 0.00001 -0.00003 -0.00002 0.02900 D47 0.03380 0.00001 0.00002 0.00001 0.00002 0.03383 D48 -3.07948 -0.00000 0.00002 -0.00004 -0.00002 -3.07950 D49 -0.01413 -0.00005 0.00000 -0.00003 -0.00003 -0.01416 D50 3.13447 0.00001 0.00000 -0.00003 -0.00002 3.13445 D51 3.12093 -0.00007 0.00001 -0.00003 -0.00001 3.12092 D52 -0.01365 -0.00001 0.00002 -0.00002 -0.00001 -0.01365 D53 0.01230 0.00001 0.00001 -0.00000 0.00000 0.01230 D54 -3.13737 -0.00000 0.00001 0.00003 0.00003 -3.13734 D55 -3.12272 0.00003 -0.00000 -0.00001 -0.00001 -3.12273 D56 0.01079 0.00002 -0.00001 0.00002 0.00002 0.01081 D57 0.01149 0.00000 0.00000 0.00000 0.00000 0.01150 D58 3.13927 -0.00000 0.00001 -0.00000 0.00001 3.13927 D59 -3.12181 0.00001 0.00001 -0.00003 -0.00002 -3.12184 D60 0.00596 0.00001 0.00001 -0.00003 -0.00002 0.00594 D61 -0.01234 -0.00001 -0.00000 0.00001 0.00000 -0.01233 D62 3.11644 -0.00000 -0.00001 0.00004 0.00003 3.11647 D63 -3.14022 -0.00000 -0.00001 0.00001 0.00000 -3.14022 D64 -0.01144 0.00000 -0.00001 0.00004 0.00003 -0.01141 D65 -0.01128 0.00000 -0.00001 -0.00001 -0.00002 -0.01130 D66 3.10251 0.00001 -0.00001 0.00003 0.00002 3.10253 D67 -3.14005 -0.00001 -0.00001 -0.00004 -0.00005 -3.14010 D68 -0.02627 0.00001 -0.00001 -0.00000 -0.00001 -0.02627 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-5.004542D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4291 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4452 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3974 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4216 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3731 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4313 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0806 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4264 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4265 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4814 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4445 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4332 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3972 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4292 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3681 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4216 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3724 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.083 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2216 -DE/DX = 0.0 ! ! R28 R(20,22) 1.107 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8822 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.549 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5682 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8604 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2478 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8919 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5642 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5288 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.907 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.417 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.2828 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.2998 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0339 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.3921 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.5672 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.2422 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0579 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.6929 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.4119 -DE/DX = 0.0 ! ! A20 A(6,7,20) 121.2261 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.1923 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3795 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.8586 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.7352 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.2764 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.023 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.6995 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2729 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8791 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8468 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0281 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.1724 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7979 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.4526 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.6519 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.8907 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.1857 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4024 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.4079 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.5422 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.1422 -DE/DX = 0.0 ! ! A42 A(14,15,16) 118.2964 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.0775 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.4929 -DE/DX = 0.0 ! ! A45 A(21,20,22) 118.4225 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0222 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9485 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.7644 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) 0.2063 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0026 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.0686 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 179.7474 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.6762 -DE/DX = 0.0001 ! ! D9 D(2,1,10,9) -179.5271 -DE/DX = 0.0001 ! ! D10 D(2,1,10,11) 0.0709 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.7299 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) -179.6721 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0769 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9184 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.893 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.1117 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1163 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.8741 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.879 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.1212 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0982 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.9352 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8559 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.8226 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0409 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 178.9833 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 179.0098 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.966 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -1.986 -DE/DX = -0.0002 ! ! D30 D(1,6,7,20) 173.1935 -DE/DX = 0.0002 ! ! D31 D(5,6,7,8) 179.0065 -DE/DX = -0.0002 ! ! D32 D(5,6,7,20) -5.814 -DE/DX = 0.0002 ! ! D33 D(6,7,8,9) 1.9111 -DE/DX = 0.0002 ! ! D34 D(6,7,8,15) -176.1457 -DE/DX = 0.0002 ! ! D35 D(20,7,8,9) -173.4122 -DE/DX = -0.0002 ! ! D36 D(20,7,8,15) 8.531 -DE/DX = -0.0002 ! ! D37 D(6,7,20,21) 24.0 -DE/DX = -0.0015 ! ! D38 D(6,7,20,22) -155.0086 -DE/DX = -0.0002 ! ! D39 D(8,7,20,21) -160.7166 -DE/DX = -0.0011 ! ! D40 D(8,7,20,22) 20.2747 -DE/DX = 0.0002 ! ! D41 D(7,8,9,10) -0.5167 -DE/DX = -0.0001 ! ! D42 D(7,8,9,12) 179.8546 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 177.6766 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -1.9521 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.9591 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 1.6631 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 1.9368 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -176.441 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.8099 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) 179.592 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 178.8163 -DE/DX = -0.0001 ! ! D52 D(12,9,10,11) -0.7819 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.7046 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.7582 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -178.9188 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.6185 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.6584 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.8667 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -178.8667 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.3417 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.7069 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 178.5587 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9214 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.6557 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.6462 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 177.7606 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.9118 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00704357 RMS(Int)= 0.00575328 Iteration 2 RMS(Cart)= 0.00016851 RMS(Int)= 0.00575147 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00575147 Iteration 1 RMS(Cart)= 0.00301285 RMS(Int)= 0.00244643 Iteration 2 RMS(Cart)= 0.00128548 RMS(Int)= 0.00272902 Iteration 3 RMS(Cart)= 0.00054758 RMS(Int)= 0.00299284 Iteration 4 RMS(Cart)= 0.00023310 RMS(Int)= 0.00312410 Iteration 5 RMS(Cart)= 0.00009920 RMS(Int)= 0.00318287 Iteration 6 RMS(Cart)= 0.00004221 RMS(Int)= 0.00320837 Iteration 7 RMS(Cart)= 0.00001796 RMS(Int)= 0.00321931 Iteration 8 RMS(Cart)= 0.00000764 RMS(Int)= 0.00322398 Iteration 9 RMS(Cart)= 0.00000325 RMS(Int)= 0.00322597 Iteration 10 RMS(Cart)= 0.00000138 RMS(Int)= 0.00322682 Iteration 11 RMS(Cart)= 0.00000059 RMS(Int)= 0.00322718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004346 -0.004395 0.003346 2 6 0 0.000398 0.003288 1.432444 3 6 0 1.177132 0.017321 2.130362 4 6 0 2.411045 0.026253 1.424495 5 6 0 2.450591 0.018010 0.052016 6 6 0 1.246154 0.002236 -0.721177 7 6 0 1.222455 0.011417 -2.147664 8 6 0 -0.021174 -0.013705 -2.846608 9 6 0 -1.256764 -0.021893 -2.098320 10 6 0 -1.210056 -0.010665 -0.702299 11 1 0 -2.145233 -0.009302 -0.145424 12 6 0 -2.509384 -0.047167 -2.786112 13 6 0 -2.563067 -0.077575 -4.152756 14 6 0 -1.353621 -0.098152 -4.899390 15 6 0 -0.132107 -0.074221 -4.274280 16 1 0 0.759171 -0.129535 -4.887029 17 1 0 -1.397075 -0.145942 -5.984111 18 1 0 -3.518410 -0.098563 -4.669108 19 1 0 -3.420706 -0.048539 -2.193035 20 6 0 2.464702 0.187982 -2.935378 21 8 0 3.593486 -0.152815 -2.615444 22 1 0 2.310750 0.617948 -3.943750 23 1 0 3.398101 0.006852 -0.467362 24 1 0 3.343113 0.035494 1.983379 25 1 0 1.174466 0.022092 3.216777 26 1 0 -0.955732 -0.001005 1.950243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429127 0.000000 3 C 2.433220 1.368207 0.000000 4 C 2.802627 2.410770 1.421573 0.000000 5 C 2.455521 2.812338 2.437462 1.373074 0.000000 6 C 1.445243 2.487970 2.852415 2.441610 1.431343 7 C 2.476314 3.782944 4.278271 3.764743 2.519316 8 C 2.850019 4.279140 5.119290 4.915243 3.809547 9 C 2.446601 3.747984 4.879257 5.085801 4.286026 10 C 1.397037 2.454083 3.704514 4.199642 3.737666 11 H 2.146055 2.663373 4.027160 4.819292 4.600143 12 C 3.749416 4.908948 6.145428 6.476514 5.714942 13 C 4.881146 6.145921 7.312706 7.473841 6.544158 14 C 5.085878 6.475784 7.472313 7.360687 6.245153 15 C 4.280103 5.708788 6.537731 6.241294 5.039411 16 H 4.951200 6.366248 7.031361 6.525971 5.222723 17 H 6.148933 7.548543 8.514569 8.331800 7.160045 18 H 5.847165 7.044241 8.264039 8.503295 7.611279 19 H 4.061718 4.985051 6.311594 6.863049 6.286239 20 C 3.843085 5.018444 5.229598 4.363202 2.992259 21 O 4.452469 5.414799 5.328264 4.213234 2.907014 22 H 4.618067 5.883791 6.208115 5.401687 4.042973 23 H 3.434870 3.892770 3.417745 2.133959 1.080580 24 H 3.889422 3.387966 2.171039 1.086824 2.127691 25 H 3.422928 2.136032 1.086428 2.177480 3.412364 26 H 2.166924 1.087345 2.140535 3.407689 3.899573 6 7 8 9 10 6 C 0.000000 7 C 1.426713 0.000000 8 C 2.474637 1.426803 0.000000 9 C 2.856870 2.479934 1.444536 0.000000 10 C 2.456317 2.829607 2.451838 1.396847 0.000000 11 H 3.439932 3.917999 3.436283 2.145539 1.088424 12 C 4.286078 3.786511 2.489170 1.429249 2.455985 13 C 5.127598 4.284680 2.858552 2.435207 3.706854 14 C 4.922029 3.770964 2.448767 2.803782 4.200457 15 C 3.811822 2.522829 1.433253 2.449978 3.731630 16 H 4.196288 2.781837 2.187618 3.442743 4.626440 17 H 5.891272 4.648121 3.428486 3.890302 5.286853 18 H 6.188489 5.370808 3.944536 3.424890 4.590403 19 H 4.893723 4.643770 3.461963 2.166178 2.666590 20 C 2.534176 1.481502 2.495624 3.820213 4.304643 21 O 3.020307 2.422309 3.624715 4.879497 5.172461 22 H 3.449267 2.185908 2.653409 4.067206 4.826825 23 H 2.166868 2.748976 4.165654 4.932405 4.614175 24 H 3.422422 4.643629 5.886393 6.149995 5.286431 25 H 3.938657 5.364666 6.180248 5.844918 4.587611 26 H 3.461908 4.640851 4.887059 4.059793 2.664724 11 12 13 14 15 11 H 0.000000 12 C 2.665947 0.000000 13 C 4.029635 1.368035 0.000000 14 C 4.820243 2.409218 1.421495 0.000000 15 C 4.593946 2.804785 2.433998 1.372382 0.000000 16 H 5.561729 3.886397 3.402811 2.113061 1.083004 17 H 5.888012 3.387357 2.172113 1.086642 2.128101 18 H 4.728351 2.136925 1.086159 2.177004 3.409330 19 H 2.412692 1.087314 2.139368 3.405828 3.891931 20 C 5.392056 4.981878 5.179864 4.303348 2.933398 21 O 6.249359 6.106170 6.346033 5.449153 4.078965 22 H 5.888676 5.001619 4.927629 3.854044 2.560448 23 H 5.552697 6.346487 7.008907 6.498673 5.192452 24 H 5.886913 7.550272 8.517505 8.333648 7.158735 25 H 4.725016 7.043452 8.263721 8.501638 7.604757 26 H 2.409730 4.984880 6.311576 6.861868 6.279204 16 17 18 19 20 16 H 0.000000 17 H 2.419350 0.000000 18 H 4.283241 2.496306 0.000000 19 H 4.973483 4.298469 2.478505 0.000000 20 C 2.611244 4.931491 6.235829 5.936754 0.000000 21 O 3.632352 6.021102 7.402672 7.027674 1.221742 22 H 1.963645 4.300531 5.917655 6.029826 1.106972 23 H 5.149370 7.311059 8.093448 7.033999 2.644834 24 H 7.342105 9.272713 9.557932 7.949764 4.998903 25 H 8.115856 9.554967 9.177408 7.098356 6.288183 26 H 7.050227 7.947942 7.098778 4.821318 5.966941 21 22 23 24 25 21 O 0.000000 22 H 2.000971 0.000000 23 H 2.162851 3.693379 0.000000 24 H 4.609482 6.044493 2.451525 0.000000 25 H 6.316411 7.274568 4.303215 2.494891 0.000000 26 H 6.447010 6.766991 4.980034 4.299128 2.478383 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9669210 0.4429175 0.3042546 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3606767296 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001794 0.000578 -0.002116 Rot= 0.999998 0.000803 -0.000293 0.001544 Ang= 0.20 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) = -652.844803647 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099275 -0.000166953 0.000026960 2 6 0.000098248 -0.000009442 0.000065934 3 6 -0.000128411 0.000025370 -0.000026130 4 6 0.000440354 0.000027648 -0.000203782 5 6 -0.000253742 0.000024291 -0.000316125 6 6 0.000384835 -0.001841197 -0.000233501 7 6 -0.001305145 0.006834040 0.002248887 8 6 0.000312001 -0.000124323 -0.000299517 9 6 0.000097330 -0.000231171 -0.000145994 10 6 -0.000155690 0.000177745 0.000145342 11 1 0.000009702 0.000000128 0.000003843 12 6 0.000035439 -0.000033090 0.000001544 13 6 0.000001498 0.000035136 -0.000025284 14 6 0.000002625 0.000001667 -0.000094400 15 6 0.000035845 -0.000048735 0.000071975 16 1 0.000079558 -0.000048358 -0.000031352 17 1 -0.000000042 0.000019718 -0.000001102 18 1 -0.000001513 -0.000008646 -0.000000323 19 1 0.000012406 -0.000043212 0.000012352 20 6 -0.000712097 -0.012403461 -0.005189110 21 8 0.000178436 0.004806191 0.003046305 22 1 0.000362026 0.003127053 0.001203990 23 1 0.000380257 -0.000094133 -0.000224709 24 1 -0.000003040 0.000004005 -0.000005566 25 1 0.000026355 -0.000007966 -0.000016628 26 1 0.000003490 -0.000022308 -0.000013607 ------------------------------------------------------------------- Cartesian Forces: Max 0.012403461 RMS 0.001905401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005647186 RMS 0.000818392 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00894 0.01533 0.01624 0.01704 0.01778 Eigenvalues --- 0.01827 0.01901 0.01927 0.01955 0.01987 Eigenvalues --- 0.02007 0.02078 0.02113 0.02134 0.02157 Eigenvalues --- 0.02179 0.02202 0.02230 0.02302 0.02466 Eigenvalues --- 0.02649 0.04535 0.14589 0.15354 0.15929 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16027 0.16573 0.20974 0.21829 0.22165 Eigenvalues --- 0.22587 0.22780 0.23389 0.23602 0.24555 Eigenvalues --- 0.25141 0.26627 0.31777 0.33486 0.34988 Eigenvalues --- 0.35012 0.35127 0.35127 0.35182 0.35209 Eigenvalues --- 0.35229 0.35270 0.35641 0.36013 0.37128 Eigenvalues --- 0.38137 0.38968 0.39871 0.40206 0.40380 Eigenvalues --- 0.41595 0.41729 0.44717 0.45703 0.48251 Eigenvalues --- 0.48692 0.49271 0.50294 0.51156 0.75814 Eigenvalues --- 0.861751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.60395315D-04 EMin= 8.93533267D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01439790 RMS(Int)= 0.00054027 Iteration 2 RMS(Cart)= 0.00052933 RMS(Int)= 0.00013087 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00013087 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70066 0.00006 0.00000 0.00030 0.00030 2.70096 R2 2.73111 -0.00053 0.00000 0.00001 0.00001 2.73112 R3 2.64002 0.00040 0.00000 0.00103 0.00103 2.64105 R4 2.58554 0.00027 0.00000 0.00010 0.00010 2.58563 R5 2.05478 -0.00001 0.00000 -0.00000 -0.00000 2.05478 R6 2.68638 0.00033 0.00000 0.00092 0.00092 2.68730 R7 2.05305 -0.00002 0.00000 -0.00000 -0.00000 2.05305 R8 2.59473 -0.00026 0.00000 -0.00070 -0.00070 2.59404 R9 2.05380 -0.00001 0.00000 -0.00006 -0.00006 2.05374 R10 2.70485 -0.00030 0.00000 -0.00008 -0.00008 2.70477 R11 2.04200 0.00044 0.00000 0.00074 0.00074 2.04274 R12 2.69610 -0.00145 0.00000 -0.00325 -0.00325 2.69285 R13 2.69627 -0.00059 0.00000 -0.00398 -0.00398 2.69229 R14 2.79963 -0.00018 0.00000 0.00213 0.00213 2.80176 R15 2.72978 0.00003 0.00000 -0.00096 -0.00096 2.72882 R16 2.70846 -0.00007 0.00000 -0.00087 -0.00087 2.70758 R17 2.63966 0.00068 0.00000 0.00135 0.00135 2.64101 R18 2.70089 -0.00001 0.00000 -0.00018 -0.00018 2.70071 R19 2.05682 -0.00001 0.00000 -0.00003 -0.00003 2.05679 R20 2.58521 0.00015 0.00000 0.00062 0.00062 2.58583 R21 2.05473 -0.00000 0.00000 0.00001 0.00001 2.05474 R22 2.68624 0.00010 0.00000 0.00062 0.00062 2.68685 R23 2.05254 0.00000 0.00000 0.00004 0.00004 2.05259 R24 2.59343 0.00002 0.00000 -0.00005 -0.00005 2.59338 R25 2.05346 0.00000 0.00000 -0.00002 -0.00002 2.05343 R26 2.04658 0.00009 0.00000 0.00077 0.00077 2.04735 R27 2.30876 -0.00038 0.00000 -0.00158 -0.00158 2.30718 R28 2.09187 0.00007 0.00000 0.00204 0.00204 2.09391 A1 2.09256 -0.00042 0.00000 -0.00199 -0.00199 2.09057 A2 2.10363 0.00081 0.00000 0.00220 0.00220 2.10584 A3 2.08697 -0.00038 0.00000 -0.00019 -0.00020 2.08678 A4 2.10947 -0.00009 0.00000 0.00009 0.00009 2.10956 A5 2.06378 0.00003 0.00000 0.00013 0.00013 2.06391 A6 2.10994 0.00005 0.00000 -0.00022 -0.00022 2.10972 A7 2.08668 0.00018 0.00000 0.00119 0.00119 2.08787 A8 2.10369 -0.00006 0.00000 -0.00048 -0.00048 2.10321 A9 2.09282 -0.00012 0.00000 -0.00071 -0.00071 2.09211 A10 2.11915 -0.00024 0.00000 -0.00098 -0.00098 2.11817 A11 2.08187 0.00012 0.00000 0.00013 0.00013 2.08200 A12 2.08216 0.00012 0.00000 0.00084 0.00084 2.08300 A13 2.11272 -0.00020 0.00000 -0.00068 -0.00068 2.11204 A14 2.10105 0.00011 0.00000 -0.00039 -0.00039 2.10066 A15 2.06928 0.00008 0.00000 0.00104 0.00104 2.07032 A16 2.04579 0.00077 0.00000 0.00237 0.00237 2.04816 A17 2.07933 0.00024 0.00000 -0.00185 -0.00185 2.07747 A18 2.15797 -0.00100 0.00000 -0.00054 -0.00054 2.15742 A19 2.09920 0.00089 0.00000 0.00368 0.00368 2.10287 A20 2.11584 -0.00222 0.00000 -0.00296 -0.00296 2.11287 A21 2.06291 0.00142 0.00000 -0.00001 -0.00002 2.06290 A22 2.08505 -0.00064 0.00000 -0.00079 -0.00079 2.08426 A23 2.16056 0.00032 0.00000 -0.00311 -0.00311 2.15745 A24 2.03706 0.00032 0.00000 0.00384 0.00384 2.04090 A25 2.08181 0.00002 0.00000 -0.00073 -0.00073 2.08108 A26 2.09493 -0.00022 0.00000 -0.00239 -0.00239 2.09254 A27 2.10643 0.00020 0.00000 0.00312 0.00312 2.10955 A28 2.13376 -0.00013 0.00000 -0.00024 -0.00024 2.13352 A29 2.07499 0.00006 0.00000 -0.00002 -0.00002 2.07497 A30 2.07443 0.00007 0.00000 0.00025 0.00025 2.07468 A31 2.11241 0.00001 0.00000 -0.00031 -0.00031 2.11211 A32 2.06247 -0.00002 0.00000 0.00058 0.00058 2.06305 A33 2.10828 0.00001 0.00000 -0.00028 -0.00028 2.10800 A34 2.08478 0.00009 0.00000 0.00166 0.00166 2.08644 A35 2.10581 -0.00004 0.00000 -0.00085 -0.00085 2.10496 A36 2.09252 -0.00004 0.00000 -0.00082 -0.00081 2.09171 A37 2.11507 -0.00006 0.00000 -0.00112 -0.00112 2.11394 A38 2.08395 0.00003 0.00000 0.00006 0.00006 2.08401 A39 2.08409 0.00003 0.00000 0.00106 0.00106 2.08515 A40 2.12157 -0.00013 0.00000 -0.00168 -0.00168 2.11989 A41 2.09676 0.00005 0.00000 -0.00205 -0.00205 2.09471 A42 2.06451 0.00008 0.00000 0.00372 0.00372 2.06822 A43 2.21708 -0.00113 0.00000 -0.00188 -0.00278 2.21431 A44 1.99766 0.00083 0.00000 0.00030 -0.00060 1.99706 A45 2.06619 0.00081 0.00000 0.00650 0.00560 2.07179 D1 0.00035 -0.00002 0.00000 -0.00069 -0.00069 -0.00034 D2 3.14058 0.00001 0.00000 -0.00008 -0.00008 3.14050 D3 -3.13490 -0.00009 0.00000 -0.00244 -0.00244 -3.13734 D4 0.00533 -0.00006 0.00000 -0.00183 -0.00183 0.00350 D5 -0.00119 0.00008 0.00000 0.00215 0.00215 0.00095 D6 -3.12794 0.00007 0.00000 0.00360 0.00360 -3.12435 D7 3.13412 0.00014 0.00000 0.00389 0.00388 3.13800 D8 0.00737 0.00014 0.00000 0.00534 0.00534 0.01270 D9 -3.13851 0.00019 0.00000 0.00186 0.00185 -3.13666 D10 0.00031 0.00002 0.00000 -0.00099 -0.00099 -0.00068 D11 0.00940 0.00012 0.00000 0.00012 0.00011 0.00952 D12 -3.13496 -0.00005 0.00000 -0.00273 -0.00273 -3.13768 D13 0.00154 -0.00003 0.00000 -0.00071 -0.00071 0.00083 D14 -3.14051 0.00001 0.00000 0.00027 0.00027 -3.14024 D15 -3.13865 -0.00006 0.00000 -0.00134 -0.00134 -3.13999 D16 0.00249 -0.00002 0.00000 -0.00036 -0.00036 0.00213 D17 -0.00265 0.00003 0.00000 0.00060 0.00060 -0.00205 D18 -3.13959 0.00004 0.00000 0.00114 0.00114 -3.13845 D19 3.13940 -0.00001 0.00000 -0.00037 -0.00037 3.13903 D20 0.00246 -0.00001 0.00000 0.00017 0.00017 0.00263 D21 0.00178 0.00003 0.00000 0.00096 0.00096 0.00274 D22 -3.12211 0.00002 0.00000 0.00292 0.00292 -3.11919 D23 3.13872 0.00002 0.00000 0.00041 0.00041 3.13913 D24 0.01483 0.00001 0.00000 0.00237 0.00237 0.01720 D25 0.00013 -0.00008 0.00000 -0.00229 -0.00229 -0.00215 D26 3.12615 -0.00006 0.00000 -0.00382 -0.00382 3.12233 D27 3.12434 -0.00007 0.00000 -0.00423 -0.00423 3.12011 D28 -0.03282 -0.00006 0.00000 -0.00576 -0.00576 -0.03858 D29 -0.02248 -0.00038 0.00000 -0.00686 -0.00686 -0.02934 D30 3.00737 0.00066 0.00000 0.00079 0.00078 3.00815 D31 3.13497 -0.00040 0.00000 -0.00533 -0.00534 3.12963 D32 -0.11837 0.00064 0.00000 0.00231 0.00231 -0.11607 D33 0.02117 0.00032 0.00000 0.00296 0.00296 0.02414 D34 -3.08482 0.00035 0.00000 0.00502 0.00503 -3.07979 D35 -3.01201 -0.00045 0.00000 -0.00426 -0.00427 -3.01629 D36 0.16518 -0.00043 0.00000 -0.00220 -0.00221 0.16297 D37 0.52360 -0.00565 0.00000 0.00000 0.00001 0.52360 D38 -2.69176 0.00269 0.00000 0.08086 0.08087 -2.61090 D39 -2.72749 -0.00466 0.00000 0.00772 0.00772 -2.71977 D40 0.34034 0.00368 0.00000 0.08859 0.08858 0.42892 D41 -0.00463 -0.00005 0.00000 0.00256 0.00256 -0.00207 D42 -3.14146 -0.00002 0.00000 0.00249 0.00249 -3.13897 D43 3.10384 -0.00007 0.00000 0.00050 0.00050 3.10434 D44 -0.03299 -0.00005 0.00000 0.00044 0.00043 -0.03256 D45 3.13999 0.00002 0.00000 -0.00148 -0.00148 3.13851 D46 0.02751 0.00000 0.00000 -0.00122 -0.00122 0.02629 D47 0.03310 0.00006 0.00000 0.00062 0.00062 0.03372 D48 -3.07938 0.00005 0.00000 0.00088 0.00088 -3.07850 D49 -0.01077 -0.00017 0.00000 -0.00409 -0.00408 -0.01485 D50 3.13359 -0.00000 0.00000 -0.00124 -0.00124 3.13234 D51 3.12603 -0.00019 0.00000 -0.00403 -0.00403 3.12200 D52 -0.01280 -0.00002 0.00000 -0.00119 -0.00119 -0.01399 D53 0.01163 0.00000 0.00000 -0.00096 -0.00096 0.01067 D54 -3.13723 -0.00002 0.00000 -0.00154 -0.00154 -3.13877 D55 -3.12514 0.00002 0.00000 -0.00101 -0.00101 -3.12615 D56 0.00919 0.00000 0.00000 -0.00160 -0.00160 0.00759 D57 0.01134 0.00003 0.00000 0.00034 0.00034 0.01168 D58 3.13957 -0.00000 0.00000 -0.00025 -0.00025 3.13931 D59 -3.12280 0.00005 0.00000 0.00094 0.00094 -3.12186 D60 0.00543 0.00002 0.00000 0.00034 0.00034 0.00577 D61 -0.01180 -0.00001 0.00000 0.00073 0.00073 -0.01107 D62 3.11661 -0.00002 0.00000 0.00025 0.00025 3.11685 D63 -3.14013 0.00002 0.00000 0.00132 0.00132 -3.13881 D64 -0.01172 0.00001 0.00000 0.00084 0.00084 -0.01089 D65 -0.01137 -0.00003 0.00000 -0.00117 -0.00117 -0.01254 D66 3.10163 -0.00002 0.00000 -0.00152 -0.00152 3.10011 D67 -3.13978 -0.00002 0.00000 -0.00068 -0.00068 -3.14046 D68 -0.02677 -0.00001 0.00000 -0.00103 -0.00103 -0.02780 Item Value Threshold Converged? Maximum Force 0.003428 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.131828 0.001800 NO RMS Displacement 0.014433 0.001200 NO Predicted change in Energy=-2.846371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006514 -0.000352 0.003589 2 6 0 0.002687 0.009904 1.432809 3 6 0 1.181608 0.019649 2.127201 4 6 0 2.414694 0.020612 1.418858 5 6 0 2.450356 0.009542 0.046661 6 6 0 1.243208 -0.000049 -0.722316 7 6 0 1.215380 0.011134 -2.146995 8 6 0 -0.025854 -0.014165 -2.845895 9 6 0 -1.261031 -0.021011 -2.097890 10 6 0 -1.213344 -0.005169 -0.701231 11 1 0 -2.147987 -0.001624 -0.143506 12 6 0 -2.511871 -0.049583 -2.788589 13 6 0 -2.561813 -0.083255 -4.155624 14 6 0 -1.351276 -0.104400 -4.901094 15 6 0 -0.131176 -0.078621 -4.273355 16 1 0 0.764068 -0.135684 -4.880856 17 1 0 -1.393466 -0.154536 -5.985746 18 1 0 -3.516181 -0.106968 -4.673707 19 1 0 -3.424961 -0.051381 -2.198225 20 6 0 2.459699 0.180929 -2.935048 21 8 0 3.584227 -0.168851 -2.613019 22 1 0 2.318798 0.687709 -3.910291 23 1 0 3.396845 -0.010430 -0.475121 24 1 0 3.347856 0.025392 1.975906 25 1 0 1.181709 0.026150 3.213608 26 1 0 -0.951775 0.010479 1.953691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429286 0.000000 3 C 2.433466 1.368258 0.000000 4 C 2.804580 2.412071 1.422059 0.000000 5 C 2.457267 2.812914 2.436897 1.372704 0.000000 6 C 1.445248 2.486676 2.850251 2.440785 1.431302 7 C 2.473493 3.779632 4.274337 3.762146 2.517398 8 C 2.849583 4.278866 5.117693 4.913817 3.807762 9 C 2.447540 3.750170 4.880525 5.087258 4.286539 10 C 1.397582 2.456235 3.706270 4.202155 3.739286 11 H 2.146520 2.666515 4.030232 4.822814 4.602287 12 C 3.751733 4.913933 6.149111 6.479087 5.715403 13 C 4.882159 6.149465 7.314210 7.473369 6.541379 14 C 5.086761 6.478010 7.471801 7.357985 6.240646 15 C 4.279477 5.708421 6.534537 6.236392 5.033351 16 H 4.946708 6.361074 7.022202 6.514245 5.210094 17 H 6.149760 7.550579 8.513592 8.328320 7.154846 18 H 5.848610 7.048803 8.266656 8.503581 7.608877 19 H 4.066494 4.993690 6.319401 6.869501 6.289879 20 C 3.840658 5.014412 5.223590 4.357089 2.986646 21 O 4.446173 5.406303 5.317687 4.202349 2.896789 22 H 4.604233 5.862807 6.179871 5.371595 4.016801 23 H 3.436876 3.893702 3.417639 2.133715 1.080970 24 H 3.891335 3.389004 2.171533 1.086792 2.127849 25 H 3.422981 2.135791 1.086427 2.177478 3.411641 26 H 2.167148 1.087343 2.140447 3.408703 3.900161 6 7 8 9 10 6 C 0.000000 7 C 1.424994 0.000000 8 C 2.473924 1.424698 0.000000 9 C 2.857245 2.477106 1.444029 0.000000 10 C 2.456648 2.826518 2.451488 1.397562 0.000000 11 H 3.440237 3.914891 3.436061 2.146319 1.088406 12 C 4.286322 3.782557 2.486930 1.429155 2.458700 13 C 5.125690 4.279099 2.855039 2.435195 3.709082 14 C 4.919799 3.766449 2.447188 2.805896 4.203299 15 C 3.808540 2.518468 1.432791 2.452048 3.733169 16 H 4.188248 2.774750 2.186278 3.443701 4.625630 17 H 5.888939 4.644302 3.427643 3.892402 5.289693 18 H 6.186816 5.365249 3.941052 3.424606 4.592819 19 H 4.896197 4.641045 3.460461 2.166468 2.671025 20 C 2.531558 1.482628 2.494791 3.819089 4.303001 21 O 3.013905 2.420952 3.620890 4.874806 5.167051 22 H 3.434106 2.187349 2.668887 4.074587 4.822258 23 H 2.167802 2.748530 4.163586 4.932474 4.615734 24 H 3.422075 4.641763 5.885001 6.151406 5.288908 25 H 3.936493 5.360730 6.178787 5.846470 4.589470 26 H 3.461080 4.638123 4.888144 4.063488 2.667822 11 12 13 14 15 11 H 0.000000 12 C 2.670426 0.000000 13 C 4.034229 1.368361 0.000000 14 C 4.824931 2.410947 1.421821 0.000000 15 C 4.596641 2.805902 2.433490 1.372357 0.000000 16 H 5.562421 3.888030 3.404437 2.115672 1.083409 17 H 5.892746 3.388755 2.172433 1.086629 2.128714 18 H 4.733474 2.136727 1.086182 2.176815 3.408715 19 H 2.419713 1.087320 2.139498 3.407123 3.893061 20 C 5.390437 4.979065 5.174473 4.297706 2.927638 21 O 6.243776 6.099792 6.337252 5.440462 4.070513 22 H 5.883538 5.013699 4.947215 3.883113 2.592576 23 H 5.554747 6.345596 7.004071 6.491743 5.184416 24 H 5.890410 7.552644 8.516551 8.330175 7.153163 25 H 4.728410 7.048024 8.266287 8.501850 7.601925 26 H 2.414395 4.992667 6.318602 6.867378 6.281514 16 17 18 19 20 16 H 0.000000 17 H 2.424065 0.000000 18 H 4.285354 2.495922 0.000000 19 H 4.975096 4.299178 2.477786 0.000000 20 C 2.600303 4.926071 6.230325 5.935158 0.000000 21 O 3.619044 6.012730 7.393649 7.022433 1.220907 22 H 2.009268 4.335642 5.938122 6.038890 1.108051 23 H 5.133976 7.303070 8.088719 7.036178 2.639338 24 H 7.329194 9.268247 9.557713 7.956150 4.993043 25 H 8.106847 9.554700 9.181374 7.107416 6.281974 26 H 7.048156 7.953426 7.107206 4.833103 5.963805 21 22 23 24 25 21 O 0.000000 22 H 2.004475 0.000000 23 H 2.151934 3.667421 0.000000 24 H 4.599112 6.012065 2.451777 0.000000 25 H 6.305530 7.244348 4.302893 2.494815 0.000000 26 H 6.439123 6.748449 4.980969 4.299714 2.477780 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9691866 0.4429598 0.3045552 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6360235608 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001892 0.001404 -0.001120 Rot= 0.999999 0.000701 -0.000116 0.000883 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845086685 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022357 -0.000020382 -0.000006876 2 6 0.000013055 -0.000003613 0.000006188 3 6 -0.000016074 -0.000003551 -0.000006071 4 6 0.000036057 -0.000000083 -0.000019961 5 6 -0.000009079 -0.000040973 -0.000008841 6 6 0.000284721 -0.001827397 -0.000066628 7 6 -0.000303723 0.003900096 0.000595336 8 6 0.000044372 -0.000124418 -0.000006759 9 6 0.000001390 0.000038402 0.000019515 10 6 0.000000107 0.000004756 -0.000001850 11 1 0.000000584 0.000000455 -0.000002973 12 6 -0.000005196 -0.000012487 -0.000005703 13 6 -0.000008857 0.000000063 0.000013613 14 6 0.000026946 0.000002659 -0.000009262 15 6 -0.000028627 0.000018474 0.000018786 16 1 0.000018768 0.000032970 -0.000016196 17 1 -0.000000316 -0.000000190 0.000001365 18 1 -0.000001787 0.000003078 0.000000051 19 1 -0.000001175 0.000002349 -0.000000522 20 6 -0.000235776 -0.004135039 -0.001617088 21 8 0.000202119 0.002137510 0.001118616 22 1 -0.000022753 -0.000001056 0.000007608 23 1 0.000027568 0.000019742 -0.000009531 24 1 -0.000001608 0.000000252 -0.000001647 25 1 0.000001102 0.000005081 -0.000000354 26 1 0.000000540 0.000003303 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.004135039 RMS 0.000757385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002565221 RMS 0.000286977 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.83D-04 DEPred=-2.85D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 9.6679D-01 3.6776D-01 Trust test= 9.94D-01 RLast= 1.23D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00891 0.01533 0.01636 0.01704 0.01780 Eigenvalues --- 0.01828 0.01901 0.01927 0.01955 0.01988 Eigenvalues --- 0.02007 0.02079 0.02114 0.02136 0.02157 Eigenvalues --- 0.02180 0.02204 0.02230 0.02302 0.02473 Eigenvalues --- 0.02651 0.04569 0.14589 0.15353 0.15927 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16027 0.16576 0.20960 0.21829 0.22160 Eigenvalues --- 0.22589 0.22777 0.23398 0.23604 0.24555 Eigenvalues --- 0.25139 0.26608 0.31762 0.33484 0.34988 Eigenvalues --- 0.35012 0.35127 0.35127 0.35182 0.35209 Eigenvalues --- 0.35229 0.35270 0.35639 0.36012 0.37128 Eigenvalues --- 0.38135 0.38968 0.39868 0.40205 0.40377 Eigenvalues --- 0.41595 0.41729 0.44718 0.45702 0.48220 Eigenvalues --- 0.48693 0.49233 0.50293 0.51111 0.75518 Eigenvalues --- 0.861771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.81797311D-07 EMin= 8.90831574D-03 Quartic linear search produced a step of 0.00459. Iteration 1 RMS(Cart)= 0.00151707 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70096 0.00000 0.00000 0.00001 0.00001 2.70097 R2 2.73112 -0.00002 0.00000 0.00002 0.00002 2.73114 R3 2.64105 0.00003 0.00000 -0.00000 0.00000 2.64105 R4 2.58563 0.00001 0.00000 -0.00002 -0.00002 2.58562 R5 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R6 2.68730 0.00003 0.00000 0.00004 0.00004 2.68735 R7 2.05305 -0.00000 -0.00000 0.00000 0.00000 2.05305 R8 2.59404 -0.00002 -0.00000 -0.00005 -0.00005 2.59398 R9 2.05374 -0.00000 -0.00000 -0.00001 -0.00001 2.05373 R10 2.70477 -0.00001 -0.00000 0.00007 0.00007 2.70483 R11 2.04274 0.00003 0.00000 0.00001 0.00001 2.04275 R12 2.69285 -0.00013 -0.00001 -0.00012 -0.00014 2.69271 R13 2.69229 -0.00007 -0.00002 -0.00015 -0.00017 2.69212 R14 2.80176 -0.00002 0.00001 0.00016 0.00017 2.80194 R15 2.72882 0.00001 -0.00000 0.00005 0.00005 2.72887 R16 2.70758 -0.00001 -0.00000 -0.00002 -0.00002 2.70756 R17 2.64101 0.00003 0.00001 -0.00001 -0.00001 2.64100 R18 2.70071 0.00000 -0.00000 0.00002 0.00001 2.70073 R19 2.05679 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R20 2.58583 0.00000 0.00000 -0.00002 -0.00001 2.58581 R21 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R22 2.68685 0.00002 0.00000 0.00005 0.00005 2.68690 R23 2.05259 0.00000 0.00000 0.00000 0.00001 2.05259 R24 2.59338 -0.00001 -0.00000 -0.00004 -0.00004 2.59334 R25 2.05343 -0.00000 -0.00000 -0.00001 -0.00001 2.05343 R26 2.04735 0.00002 0.00000 0.00005 0.00006 2.04740 R27 2.30718 -0.00013 -0.00001 -0.00020 -0.00020 2.30697 R28 2.09391 -0.00000 0.00001 -0.00001 0.00000 2.09391 A1 2.09057 -0.00004 -0.00001 -0.00004 -0.00005 2.09052 A2 2.10584 0.00006 0.00001 0.00005 0.00006 2.10590 A3 2.08678 -0.00002 -0.00000 -0.00001 -0.00002 2.08676 A4 2.10956 -0.00000 0.00000 0.00001 0.00001 2.10957 A5 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06390 A6 2.10972 0.00000 -0.00000 -0.00000 -0.00000 2.10971 A7 2.08787 0.00002 0.00001 0.00003 0.00004 2.08790 A8 2.10321 -0.00001 -0.00000 -0.00001 -0.00001 2.10320 A9 2.09211 -0.00001 -0.00000 -0.00002 -0.00002 2.09209 A10 2.11817 -0.00002 -0.00000 -0.00003 -0.00004 2.11814 A11 2.08200 0.00001 0.00000 0.00001 0.00001 2.08201 A12 2.08300 0.00001 0.00000 0.00002 0.00002 2.08302 A13 2.11204 -0.00002 -0.00000 0.00001 0.00001 2.11205 A14 2.10066 0.00001 -0.00000 -0.00016 -0.00017 2.10049 A15 2.07032 0.00002 0.00000 0.00016 0.00017 2.07049 A16 2.04816 0.00006 0.00001 0.00001 0.00003 2.04819 A17 2.07747 -0.00003 -0.00001 -0.00008 -0.00009 2.07739 A18 2.15742 -0.00003 -0.00000 0.00007 0.00007 2.15750 A19 2.10287 0.00012 0.00002 0.00021 0.00023 2.10310 A20 2.11287 -0.00018 -0.00001 -0.00043 -0.00044 2.11243 A21 2.06290 0.00012 -0.00000 0.00030 0.00030 2.06320 A22 2.08426 -0.00007 -0.00000 -0.00012 -0.00012 2.08413 A23 2.15745 0.00005 -0.00001 0.00013 0.00012 2.15757 A24 2.04090 0.00003 0.00002 0.00003 0.00005 2.04095 A25 2.08108 -0.00000 -0.00000 0.00002 0.00002 2.08109 A26 2.09254 -0.00002 -0.00001 -0.00001 -0.00002 2.09252 A27 2.10955 0.00002 0.00001 -0.00001 0.00001 2.10956 A28 2.13352 -0.00000 -0.00000 0.00001 0.00001 2.13353 A29 2.07497 0.00000 -0.00000 0.00002 0.00002 2.07499 A30 2.07468 -0.00000 0.00000 -0.00003 -0.00003 2.07465 A31 2.11211 -0.00001 -0.00000 0.00000 0.00000 2.11211 A32 2.06305 0.00000 0.00000 0.00001 0.00001 2.06306 A33 2.10800 0.00000 -0.00000 -0.00001 -0.00001 2.10799 A34 2.08644 0.00001 0.00001 0.00001 0.00002 2.08646 A35 2.10496 -0.00000 -0.00000 -0.00001 -0.00001 2.10495 A36 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09170 A37 2.11394 -0.00000 -0.00001 -0.00000 -0.00001 2.11394 A38 2.08401 0.00000 0.00000 0.00000 0.00000 2.08402 A39 2.08515 0.00000 0.00000 0.00000 0.00001 2.08515 A40 2.11989 -0.00001 -0.00001 0.00001 0.00000 2.11989 A41 2.09471 0.00001 -0.00001 0.00008 0.00007 2.09478 A42 2.06822 0.00000 0.00002 -0.00007 -0.00005 2.06817 A43 2.21431 -0.00018 -0.00001 -0.00062 -0.00063 2.21367 A44 1.99706 0.00006 -0.00000 0.00027 0.00026 1.99732 A45 2.07179 0.00011 0.00003 0.00035 0.00037 2.07217 D1 -0.00034 -0.00002 -0.00000 -0.00008 -0.00008 -0.00042 D2 3.14050 -0.00000 -0.00000 -0.00018 -0.00018 3.14032 D3 -3.13734 -0.00006 -0.00001 -0.00001 -0.00002 -3.13735 D4 0.00350 -0.00004 -0.00001 -0.00010 -0.00011 0.00339 D5 0.00095 0.00004 0.00001 0.00023 0.00024 0.00119 D6 -3.12435 0.00006 0.00002 -0.00036 -0.00034 -3.12469 D7 3.13800 0.00008 0.00002 0.00016 0.00018 3.13818 D8 0.01270 0.00010 0.00002 -0.00043 -0.00041 0.01230 D9 -3.13666 0.00012 0.00001 -0.00048 -0.00047 -3.13713 D10 -0.00068 0.00002 -0.00000 -0.00024 -0.00024 -0.00092 D11 0.00952 0.00008 0.00000 -0.00040 -0.00040 0.00911 D12 -3.13768 -0.00002 -0.00001 -0.00016 -0.00017 -3.13786 D13 0.00083 -0.00001 -0.00000 -0.00002 -0.00003 0.00080 D14 -3.14024 0.00000 0.00000 -0.00014 -0.00014 -3.14038 D15 -3.13999 -0.00002 -0.00001 0.00008 0.00007 -3.13992 D16 0.00213 -0.00001 -0.00000 -0.00004 -0.00004 0.00209 D17 -0.00205 0.00001 0.00000 -0.00003 -0.00003 -0.00208 D18 -3.13845 0.00000 0.00001 -0.00010 -0.00009 -3.13854 D19 3.13903 0.00001 -0.00000 0.00008 0.00008 3.13911 D20 0.00263 -0.00001 0.00000 0.00002 0.00002 0.00264 D21 0.00274 0.00000 0.00000 0.00019 0.00020 0.00294 D22 -3.11919 -0.00003 0.00001 -0.00024 -0.00023 -3.11942 D23 3.13913 0.00001 0.00000 0.00026 0.00026 3.13939 D24 0.01720 -0.00002 0.00001 -0.00018 -0.00017 0.01703 D25 -0.00215 -0.00003 -0.00001 -0.00029 -0.00030 -0.00245 D26 3.12233 -0.00005 -0.00002 0.00033 0.00031 3.12264 D27 3.12011 0.00000 -0.00002 0.00014 0.00012 3.12023 D28 -0.03858 -0.00002 -0.00003 0.00075 0.00073 -0.03786 D29 -0.02934 -0.00029 -0.00003 0.00111 0.00108 -0.02826 D30 3.00815 0.00040 0.00000 0.00204 0.00204 3.01019 D31 3.12963 -0.00027 -0.00002 0.00049 0.00046 3.13009 D32 -0.11607 0.00042 0.00001 0.00141 0.00142 -0.11464 D33 0.02414 0.00030 0.00001 -0.00098 -0.00096 0.02317 D34 -3.07979 0.00022 0.00002 -0.00243 -0.00241 -3.08220 D35 -3.01629 -0.00036 -0.00002 -0.00183 -0.00185 -3.01814 D36 0.16297 -0.00043 -0.00001 -0.00329 -0.00330 0.15967 D37 0.52360 -0.00257 0.00000 0.00000 -0.00000 0.52360 D38 -2.61090 -0.00034 0.00037 -0.00051 -0.00014 -2.61104 D39 -2.71977 -0.00189 0.00004 0.00090 0.00093 -2.71883 D40 0.42892 0.00034 0.00041 0.00039 0.00079 0.42971 D41 -0.00207 -0.00011 0.00001 0.00016 0.00017 -0.00190 D42 -3.13897 -0.00007 0.00001 0.00012 0.00014 -3.13883 D43 3.10434 -0.00005 0.00000 0.00152 0.00152 3.10586 D44 -0.03256 -0.00000 0.00000 0.00148 0.00149 -0.03107 D45 3.13851 0.00007 -0.00001 0.00026 0.00026 3.13877 D46 0.02629 0.00003 -0.00001 -0.00057 -0.00058 0.02571 D47 0.03372 -0.00000 0.00000 -0.00115 -0.00115 0.03257 D48 -3.07850 -0.00003 0.00000 -0.00199 -0.00198 -3.08049 D49 -0.01485 -0.00007 -0.00002 0.00054 0.00052 -0.01433 D50 3.13234 0.00002 -0.00001 0.00030 0.00029 3.13264 D51 3.12200 -0.00012 -0.00002 0.00057 0.00055 3.12255 D52 -0.01399 -0.00002 -0.00001 0.00033 0.00032 -0.01366 D53 0.01067 0.00000 -0.00000 -0.00083 -0.00083 0.00984 D54 -3.13877 -0.00001 -0.00001 -0.00045 -0.00045 -3.13923 D55 -3.12615 0.00005 -0.00000 -0.00086 -0.00086 -3.12702 D56 0.00759 0.00003 -0.00001 -0.00048 -0.00049 0.00710 D57 0.01168 0.00000 0.00000 -0.00023 -0.00023 0.01145 D58 3.13931 -0.00000 -0.00000 0.00023 0.00022 3.13954 D59 -3.12186 0.00001 0.00000 -0.00062 -0.00062 -3.12247 D60 0.00577 0.00001 0.00000 -0.00016 -0.00016 0.00561 D61 -0.01107 -0.00001 0.00000 0.00059 0.00060 -0.01047 D62 3.11685 0.00001 0.00000 0.00087 0.00087 3.11772 D63 -3.13881 -0.00000 0.00001 0.00014 0.00014 -3.13866 D64 -0.01089 0.00001 0.00000 0.00042 0.00042 -0.01047 D65 -0.01254 0.00001 -0.00001 0.00013 0.00013 -0.01242 D66 3.10011 0.00004 -0.00001 0.00096 0.00095 3.10106 D67 -3.14046 -0.00001 -0.00000 -0.00015 -0.00015 -3.14061 D68 -0.02780 0.00002 -0.00000 0.00068 0.00067 -0.02713 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007730 0.001800 NO RMS Displacement 0.001517 0.001200 NO Predicted change in Energy=-4.531987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006559 -0.000675 0.003574 2 6 0 0.002755 0.009960 1.432796 3 6 0 1.181712 0.020489 2.127098 4 6 0 2.414793 0.021861 1.418702 5 6 0 2.450365 0.010385 0.046534 6 6 0 1.243145 0.000183 -0.722385 7 6 0 1.215132 0.010553 -2.146994 8 6 0 -0.025967 -0.014751 -2.845949 9 6 0 -1.261128 -0.021991 -2.097875 10 6 0 -1.213404 -0.006313 -0.701220 11 1 0 -2.148043 -0.003343 -0.143490 12 6 0 -2.511985 -0.050741 -2.788553 13 6 0 -2.561960 -0.083240 -4.155608 14 6 0 -1.351432 -0.102683 -4.901192 15 6 0 -0.131333 -0.077115 -4.273488 16 1 0 0.763916 -0.131943 -4.881241 17 1 0 -1.393656 -0.151066 -5.985919 18 1 0 -3.516344 -0.106887 -4.673670 19 1 0 -3.425062 -0.053272 -2.198170 20 6 0 2.459978 0.178345 -2.934815 21 8 0 3.583586 -0.172942 -2.611623 22 1 0 2.320278 0.684629 -3.910489 23 1 0 3.396924 -0.009052 -0.475156 24 1 0 3.347976 0.027350 1.975701 25 1 0 1.181869 0.027402 3.213504 26 1 0 -0.951670 0.010277 1.953745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429292 0.000000 3 C 2.433473 1.368249 0.000000 4 C 2.804646 2.412108 1.422082 0.000000 5 C 2.457324 2.812920 2.436869 1.372677 0.000000 6 C 1.445260 2.486658 2.850218 2.440796 1.431336 7 C 2.473377 3.779518 4.274234 3.762114 2.517413 8 C 2.849624 4.278912 5.117707 4.913847 3.807796 9 C 2.447547 3.750208 4.880540 5.087301 4.286575 10 C 1.397584 2.456284 3.706302 4.202222 3.739334 11 H 2.146530 2.666606 4.030311 4.822920 4.602354 12 C 3.751752 4.914000 6.149154 6.479152 5.715451 13 C 4.882181 6.149529 7.314249 7.473423 6.541420 14 C 5.086828 6.478110 7.471870 7.358058 6.240708 15 C 4.279565 5.708524 6.534609 6.236472 5.033430 16 H 4.946946 6.361333 7.022436 6.514471 5.210310 17 H 6.149852 7.550710 8.513695 8.328421 7.154933 18 H 5.848631 7.048875 8.266704 8.503644 7.608923 19 H 4.066523 4.993780 6.319473 6.869593 6.289944 20 C 3.840570 5.014212 5.223203 4.356562 2.986092 21 O 4.445005 5.404917 5.316192 4.200898 2.895444 22 H 4.604747 5.863172 6.179795 5.371077 4.016162 23 H 3.436997 3.893716 3.417567 2.133596 1.080977 24 H 3.891397 3.389034 2.171559 1.086788 2.127834 25 H 3.422981 2.135775 1.086428 2.177487 3.411609 26 H 2.167146 1.087343 2.140438 3.408736 3.900167 6 7 8 9 10 6 C 0.000000 7 C 1.424922 0.000000 8 C 2.473942 1.424607 0.000000 9 C 2.857244 2.476961 1.444053 0.000000 10 C 2.456648 2.826363 2.451517 1.397558 0.000000 11 H 3.440245 3.914737 3.436076 2.146296 1.088404 12 C 4.286332 3.782427 2.486940 1.429163 2.458709 13 C 5.125700 4.278989 2.855023 2.435196 3.709086 14 C 4.919840 3.766387 2.447164 2.805931 4.203344 15 C 3.808608 2.518458 1.432781 2.452095 3.733228 16 H 4.188460 2.774888 2.186336 3.443838 4.625813 17 H 5.889005 4.644270 3.427618 3.892443 5.289753 18 H 6.186829 5.365142 3.941039 3.424606 4.592822 19 H 4.896218 4.640915 3.460483 2.166483 2.671048 20 C 2.531259 1.482720 2.495017 3.819324 4.303113 21 O 3.012782 2.420563 3.620609 4.874216 5.166093 22 H 3.434048 2.187611 2.669690 4.075703 4.823247 23 H 2.167942 2.748754 4.163758 4.932630 4.615868 24 H 3.422093 4.641758 5.885029 6.151446 5.288972 25 H 3.936461 5.360628 6.178804 5.846488 4.589502 26 H 3.461067 4.638005 4.888211 4.063548 2.667886 11 12 13 14 15 11 H 0.000000 12 C 2.670404 0.000000 13 C 4.034204 1.368354 0.000000 14 C 4.824954 2.410980 1.421848 0.000000 15 C 4.596678 2.805928 2.433491 1.372336 0.000000 16 H 5.562582 3.888118 3.404462 2.115644 1.083439 17 H 5.892783 3.388786 2.172457 1.086627 2.128696 18 H 4.733445 2.136716 1.086185 2.176840 3.408714 19 H 2.419706 1.087322 2.139488 3.407156 3.893092 20 C 5.390581 4.979387 5.174807 4.297960 2.927832 21 O 6.242757 6.099362 6.337165 5.440722 4.070823 22 H 5.884682 5.015005 4.948329 3.883659 2.592763 23 H 5.554880 6.345767 7.004251 6.491952 5.184647 24 H 5.890513 7.552705 8.516603 8.330246 7.153242 25 H 4.728496 7.048075 8.266336 8.501930 7.602005 26 H 2.414516 4.992764 6.318700 6.867512 6.281641 16 17 18 19 20 16 H 0.000000 17 H 2.424004 0.000000 18 H 4.285363 2.495948 0.000000 19 H 4.975198 4.299211 2.477763 0.000000 20 C 2.600285 4.926282 6.230683 5.935486 0.000000 21 O 3.619860 6.013259 7.393606 7.021852 1.220798 22 H 2.007838 4.335794 5.939285 6.040320 1.108052 23 H 5.134338 7.303310 8.088904 7.036350 2.638732 24 H 7.329420 9.268349 9.557774 7.956239 4.992445 25 H 8.107094 9.554819 9.181435 7.107498 6.281574 26 H 7.048439 7.953593 7.107313 4.833229 5.963691 21 22 23 24 25 21 O 0.000000 22 H 2.004601 0.000000 23 H 2.150860 3.666316 0.000000 24 H 4.597736 6.011273 2.451615 0.000000 25 H 6.304006 7.244253 4.302791 2.494830 0.000000 26 H 6.437756 6.749047 4.980984 4.299736 2.477756 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9694149 0.4429404 0.3045679 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6545536875 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000185 0.000149 0.000112 Rot= 1.000000 0.000090 0.000010 0.000138 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.845087142 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000313 0.000004658 0.000001687 2 6 0.000001049 -0.000002256 -0.000000793 3 6 -0.000000133 -0.000002414 -0.000000576 4 6 0.000001163 0.000002987 0.000000301 5 6 -0.000003748 -0.000001075 -0.000006381 6 6 0.000253664 -0.001919423 -0.000020947 7 6 -0.000192760 0.003901139 0.000540851 8 6 0.000008615 0.000008158 -0.000002611 9 6 -0.000001291 -0.000002316 0.000009045 10 6 0.000001140 -0.000000020 -0.000003543 11 1 0.000000312 0.000000454 0.000000162 12 6 -0.000001533 -0.000001000 -0.000003666 13 6 -0.000001534 -0.000000653 0.000003593 14 6 0.000005431 0.000000099 0.000000003 15 6 -0.000010791 -0.000007205 -0.000008505 16 1 -0.000009069 -0.000003093 0.000000184 17 1 -0.000001036 0.000000749 0.000000050 18 1 0.000000198 0.000000616 -0.000000198 19 1 0.000000098 0.000000474 -0.000000116 20 6 -0.000431729 -0.004103646 -0.001567016 21 8 0.000369858 0.002122341 0.001049480 22 1 0.000009909 -0.000005153 0.000008685 23 1 0.000001616 0.000004470 -0.000000930 24 1 -0.000000266 -0.000000865 -0.000000048 25 1 0.000000053 0.000001008 0.000000329 26 1 0.000000469 0.000001965 0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103646 RMS 0.000755517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002543712 RMS 0.000282718 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 6 out of 61 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= -4.56D-07 DEPred=-4.53D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.02D-03 DXMaxT set to 5.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00906 0.01539 0.01638 0.01700 0.01785 Eigenvalues --- 0.01831 0.01913 0.01926 0.01956 0.01989 Eigenvalues --- 0.02025 0.02079 0.02112 0.02132 0.02154 Eigenvalues --- 0.02180 0.02209 0.02232 0.02297 0.02534 Eigenvalues --- 0.02652 0.04588 0.14596 0.15305 0.15911 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16027 0.16600 0.20654 0.21774 0.22112 Eigenvalues --- 0.22584 0.22720 0.23361 0.23606 0.24557 Eigenvalues --- 0.25104 0.26670 0.31591 0.33437 0.34988 Eigenvalues --- 0.35016 0.35127 0.35127 0.35182 0.35209 Eigenvalues --- 0.35229 0.35269 0.35626 0.36017 0.37118 Eigenvalues --- 0.38037 0.38953 0.39808 0.40205 0.40374 Eigenvalues --- 0.41591 0.41732 0.44704 0.45704 0.48257 Eigenvalues --- 0.48691 0.49459 0.50291 0.51393 0.71733 Eigenvalues --- 0.865401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.54753694D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98143 0.01857 Iteration 1 RMS(Cart)= 0.00008425 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 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 2.70097 -0.00000 -0.00000 0.00000 0.00000 2.70097 R2 2.73114 -0.00001 -0.00000 0.00001 0.00001 2.73115 R3 2.64105 0.00001 -0.00000 -0.00000 -0.00000 2.64105 R4 2.58562 0.00000 0.00000 -0.00001 -0.00001 2.58561 R5 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R6 2.68735 0.00000 -0.00000 0.00000 0.00000 2.68735 R7 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R8 2.59398 0.00000 0.00000 0.00000 0.00000 2.59398 R9 2.05373 -0.00000 0.00000 -0.00000 -0.00000 2.05373 R10 2.70483 -0.00001 -0.00000 -0.00000 -0.00000 2.70483 R11 2.04275 0.00000 -0.00000 -0.00000 -0.00000 2.04275 R12 2.69271 -0.00002 0.00000 -0.00001 -0.00000 2.69271 R13 2.69212 -0.00000 0.00000 -0.00001 -0.00001 2.69210 R14 2.80194 0.00000 -0.00000 0.00004 0.00004 2.80197 R15 2.72887 0.00001 -0.00000 0.00002 0.00002 2.72888 R16 2.70756 0.00001 0.00000 0.00001 0.00001 2.70757 R17 2.64100 0.00001 0.00000 -0.00001 -0.00001 2.64099 R18 2.70073 0.00000 -0.00000 0.00001 0.00001 2.70073 R19 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R20 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R21 2.05474 -0.00000 -0.00000 -0.00000 -0.00000 2.05474 R22 2.68690 0.00000 -0.00000 0.00000 0.00000 2.68691 R23 2.05259 -0.00000 -0.00000 -0.00000 -0.00000 2.05259 R24 2.59334 -0.00000 0.00000 -0.00001 -0.00001 2.59333 R25 2.05343 0.00000 0.00000 -0.00000 -0.00000 2.05343 R26 2.04740 -0.00001 -0.00000 -0.00001 -0.00001 2.04740 R27 2.30697 0.00001 0.00000 -0.00001 -0.00000 2.30697 R28 2.09391 -0.00001 -0.00000 -0.00001 -0.00001 2.09390 A1 2.09052 -0.00001 0.00000 0.00001 0.00001 2.09053 A2 2.10590 0.00001 -0.00000 -0.00000 -0.00000 2.10589 A3 2.08676 -0.00001 0.00000 -0.00001 -0.00001 2.08675 A4 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A5 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A6 2.10971 0.00000 0.00000 -0.00000 -0.00000 2.10971 A7 2.08790 0.00000 -0.00000 -0.00001 -0.00001 2.08790 A8 2.10320 -0.00000 0.00000 0.00000 0.00000 2.10320 A9 2.09209 -0.00000 0.00000 0.00000 0.00000 2.09209 A10 2.11814 -0.00000 0.00000 0.00000 0.00000 2.11814 A11 2.08201 0.00000 -0.00000 -0.00000 -0.00000 2.08201 A12 2.08302 0.00000 -0.00000 -0.00000 -0.00000 2.08302 A13 2.11205 -0.00001 -0.00000 0.00001 0.00001 2.11205 A14 2.10049 0.00000 0.00000 -0.00003 -0.00002 2.10047 A15 2.07049 0.00000 -0.00000 0.00002 0.00002 2.07051 A16 2.04819 0.00001 -0.00000 -0.00001 -0.00001 2.04818 A17 2.07739 -0.00003 0.00000 -0.00001 -0.00001 2.07738 A18 2.15750 0.00001 -0.00000 0.00002 0.00002 2.15752 A19 2.10310 0.00006 -0.00000 0.00003 0.00002 2.10312 A20 2.11243 -0.00005 0.00001 -0.00009 -0.00008 2.11235 A21 2.06320 0.00004 -0.00001 0.00007 0.00007 2.06327 A22 2.08413 -0.00005 0.00000 -0.00003 -0.00002 2.08411 A23 2.15757 0.00005 -0.00000 0.00004 0.00003 2.15760 A24 2.04095 -0.00000 -0.00000 -0.00001 -0.00001 2.04094 A25 2.08109 0.00000 -0.00000 0.00001 0.00001 2.08110 A26 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A27 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A28 2.13353 0.00001 -0.00000 0.00001 0.00001 2.13354 A29 2.07499 -0.00001 -0.00000 -0.00000 -0.00000 2.07499 A30 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A31 2.11211 0.00000 -0.00000 0.00001 0.00001 2.11211 A32 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 A33 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A34 2.08646 0.00000 -0.00000 -0.00000 -0.00000 2.08645 A35 2.10495 -0.00000 0.00000 0.00001 0.00001 2.10495 A36 2.09170 -0.00000 0.00000 -0.00000 -0.00000 2.09170 A37 2.11394 0.00000 0.00000 -0.00000 -0.00000 2.11394 A38 2.08402 -0.00000 -0.00000 -0.00000 -0.00000 2.08401 A39 2.08515 -0.00000 -0.00000 0.00000 0.00000 2.08516 A40 2.11989 -0.00000 -0.00000 0.00001 0.00001 2.11990 A41 2.09478 0.00001 -0.00000 0.00001 0.00000 2.09478 A42 2.06817 -0.00000 0.00000 -0.00002 -0.00001 2.06816 A43 2.21367 -0.00003 0.00001 -0.00009 -0.00008 2.21359 A44 1.99732 0.00002 -0.00000 0.00008 0.00007 1.99740 A45 2.07217 0.00000 -0.00001 0.00002 0.00001 2.07218 D1 -0.00042 -0.00002 0.00000 0.00005 0.00005 -0.00038 D2 3.14032 0.00000 0.00000 -0.00002 -0.00002 3.14030 D3 -3.13735 -0.00006 0.00000 0.00005 0.00005 -3.13731 D4 0.00339 -0.00004 0.00000 -0.00002 -0.00002 0.00337 D5 0.00119 0.00003 -0.00000 -0.00011 -0.00011 0.00108 D6 -3.12469 0.00007 0.00001 0.00004 0.00005 -3.12464 D7 3.13818 0.00007 -0.00000 -0.00011 -0.00011 3.13806 D8 0.01230 0.00011 0.00001 0.00004 0.00005 0.01234 D9 -3.13713 0.00013 0.00001 0.00002 0.00003 -3.13711 D10 -0.00092 0.00002 0.00000 0.00001 0.00001 -0.00090 D11 0.00911 0.00008 0.00001 0.00002 0.00002 0.00914 D12 -3.13786 -0.00002 0.00000 0.00001 0.00001 -3.13784 D13 0.00080 -0.00000 0.00000 0.00004 0.00004 0.00084 D14 -3.14038 0.00001 0.00000 -0.00005 -0.00005 -3.14043 D15 -3.13992 -0.00002 -0.00000 0.00010 0.00010 -3.13981 D16 0.00209 -0.00001 0.00000 0.00001 0.00001 0.00210 D17 -0.00208 0.00001 0.00000 -0.00006 -0.00005 -0.00213 D18 -3.13854 0.00000 0.00000 -0.00007 -0.00007 -3.13861 D19 3.13911 0.00000 -0.00000 0.00004 0.00003 3.13914 D20 0.00264 -0.00001 -0.00000 0.00002 0.00002 0.00266 D21 0.00294 -0.00000 -0.00000 -0.00001 -0.00002 0.00292 D22 -3.11942 -0.00002 0.00000 -0.00012 -0.00011 -3.11954 D23 3.13939 0.00001 -0.00000 0.00000 -0.00000 3.13939 D24 0.01703 -0.00001 0.00000 -0.00010 -0.00010 0.01694 D25 -0.00245 -0.00002 0.00001 0.00009 0.00010 -0.00235 D26 3.12264 -0.00006 -0.00001 -0.00006 -0.00007 3.12257 D27 3.12023 0.00000 -0.00000 0.00020 0.00019 3.12043 D28 -0.03786 -0.00004 -0.00001 0.00004 0.00003 -0.03783 D29 -0.02826 -0.00030 -0.00002 -0.00009 -0.00011 -0.02838 D30 3.01019 0.00038 -0.00004 0.00006 0.00002 3.01021 D31 3.13009 -0.00026 -0.00001 0.00007 0.00006 3.13015 D32 -0.11464 0.00042 -0.00003 0.00022 0.00019 -0.11446 D33 0.02317 0.00030 0.00002 0.00008 0.00010 0.02327 D34 -3.08220 0.00026 0.00004 0.00013 0.00017 -3.08203 D35 -3.01814 -0.00035 0.00003 -0.00005 -0.00001 -3.01816 D36 0.15967 -0.00039 0.00006 -0.00001 0.00005 0.15973 D37 0.52360 -0.00254 0.00000 0.00000 -0.00000 0.52360 D38 -2.61104 -0.00033 0.00000 -0.00004 -0.00003 -2.61108 D39 -2.71883 -0.00188 -0.00002 0.00014 0.00012 -2.71871 D40 0.42971 0.00033 -0.00001 0.00010 0.00009 0.42980 D41 -0.00190 -0.00011 -0.00000 -0.00003 -0.00003 -0.00193 D42 -3.13883 -0.00007 -0.00000 -0.00003 -0.00003 -3.13886 D43 3.10586 -0.00007 -0.00003 -0.00006 -0.00009 3.10577 D44 -0.03107 -0.00003 -0.00003 -0.00007 -0.00009 -0.03117 D45 3.13877 0.00006 -0.00000 0.00004 0.00003 3.13880 D46 0.02571 0.00004 0.00001 -0.00001 0.00000 0.02572 D47 0.03257 0.00002 0.00002 0.00008 0.00010 0.03267 D48 -3.08049 0.00000 0.00004 0.00003 0.00007 -3.08042 D49 -0.01433 -0.00008 -0.00001 -0.00002 -0.00003 -0.01437 D50 3.13264 0.00002 -0.00001 -0.00002 -0.00002 3.13261 D51 3.12255 -0.00013 -0.00001 -0.00002 -0.00003 3.12252 D52 -0.01366 -0.00002 -0.00001 -0.00002 -0.00002 -0.01369 D53 0.00984 0.00002 0.00002 0.00001 0.00003 0.00987 D54 -3.13923 -0.00000 0.00001 0.00004 0.00005 -3.13918 D55 -3.12702 0.00006 0.00002 0.00001 0.00003 -3.12699 D56 0.00710 0.00004 0.00001 0.00004 0.00005 0.00715 D57 0.01145 0.00000 0.00000 0.00003 0.00003 0.01149 D58 3.13954 -0.00001 -0.00000 0.00003 0.00003 3.13957 D59 -3.12247 0.00002 0.00001 0.00000 0.00001 -3.12246 D60 0.00561 0.00001 0.00000 0.00000 0.00001 0.00562 D61 -0.01047 -0.00001 -0.00001 -0.00002 -0.00003 -0.01050 D62 3.11772 -0.00000 -0.00002 -0.00000 -0.00002 3.11770 D63 -3.13866 -0.00000 -0.00000 -0.00002 -0.00002 -3.13869 D64 -0.01047 0.00001 -0.00001 -0.00001 -0.00001 -0.01048 D65 -0.01242 0.00000 -0.00000 -0.00004 -0.00004 -0.01246 D66 3.10106 0.00002 -0.00002 0.00001 -0.00001 3.10105 D67 -3.14061 -0.00001 0.00000 -0.00005 -0.00005 -3.14066 D68 -0.02713 0.00001 -0.00001 -0.00001 -0.00002 -0.02715 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.447498D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4453 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3976 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3682 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4221 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3727 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4313 -DE/DX = 0.0 ! ! R11 R(5,23) 1.081 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4249 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4246 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4827 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4441 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4328 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3976 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4292 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3684 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4218 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3723 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0834 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2208 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1081 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.778 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.659 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5626 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8696 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2527 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8777 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6281 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5042 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.8677 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.3603 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.2907 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.3484 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0113 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.3495 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.6303 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.3526 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0255 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.6154 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.4988 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 121.0333 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.2125 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4121 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.6195 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 116.9378 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.238 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.8925 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.869 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2424 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8882 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8687 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0148 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2046 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7792 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.5452 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.6046 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.8458 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.1197 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4054 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.4705 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.4609 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.022 -DE/DX = 0.0 ! ! A42 A(14,15,16) 118.4975 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.8342 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.4383 -DE/DX = 0.0 ! ! A45 A(21,20,22) 118.7264 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0243 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.927 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.7571 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.1941 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0684 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.0314 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) 179.8042 -DE/DX = 0.0001 ! ! D8 D(10,1,6,7) 0.7045 -DE/DX = 0.0001 ! ! D9 D(2,1,10,9) -179.7444 -DE/DX = 0.0001 ! ! D10 D(2,1,10,11) -0.0525 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.5222 -DE/DX = 0.0001 ! ! D12 D(6,1,10,11) -179.7859 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.046 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9303 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.904 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.1197 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1189 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.825 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.8575 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.1515 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1682 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.7299 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8741 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.976 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.1404 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 178.9143 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) 178.7761 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -2.1691 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -1.6194 -DE/DX = -0.0003 ! ! D30 D(1,6,7,20) 172.4712 -DE/DX = 0.0004 ! ! D31 D(5,6,7,8) 179.3407 -DE/DX = -0.0003 ! ! D32 D(5,6,7,20) -6.5687 -DE/DX = 0.0004 ! ! D33 D(6,7,8,9) 1.3276 -DE/DX = 0.0003 ! ! D34 D(6,7,8,15) -176.5972 -DE/DX = 0.0003 ! ! D35 D(20,7,8,9) -172.9267 -DE/DX = -0.0004 ! ! D36 D(20,7,8,15) 9.1485 -DE/DX = -0.0004 ! ! D37 D(6,7,20,21) 30.0001 -DE/DX = -0.0025 ! ! D38 D(6,7,20,22) -149.6017 -DE/DX = -0.0003 ! ! D39 D(8,7,20,21) -155.7777 -DE/DX = -0.0019 ! ! D40 D(8,7,20,22) 24.6205 -DE/DX = 0.0003 ! ! D41 D(7,8,9,10) -0.1089 -DE/DX = -0.0001 ! ! D42 D(7,8,9,12) -179.842 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) 177.9527 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) -1.7803 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.8383 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) 1.4733 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 1.866 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -176.499 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.8212 -DE/DX = -0.0001 ! ! D50 D(8,9,10,11) 179.4868 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 178.9091 -DE/DX = -0.0001 ! ! D52 D(12,9,10,11) -0.7829 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.5638 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.8644 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.1648 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) 0.407 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.6562 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.8824 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -178.9046 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.3215 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.6001 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 178.6324 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.8322 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.5997 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.7114 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 177.6777 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.9434 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.5543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00715402 RMS(Int)= 0.00575416 Iteration 2 RMS(Cart)= 0.00016783 RMS(Int)= 0.00575229 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00575229 Iteration 1 RMS(Cart)= 0.00306367 RMS(Int)= 0.00244771 Iteration 2 RMS(Cart)= 0.00130812 RMS(Int)= 0.00273047 Iteration 3 RMS(Cart)= 0.00055753 RMS(Int)= 0.00299457 Iteration 4 RMS(Cart)= 0.00023745 RMS(Int)= 0.00312603 Iteration 5 RMS(Cart)= 0.00010110 RMS(Int)= 0.00318492 Iteration 6 RMS(Cart)= 0.00004304 RMS(Int)= 0.00321049 Iteration 7 RMS(Cart)= 0.00001832 RMS(Int)= 0.00322146 Iteration 8 RMS(Cart)= 0.00000780 RMS(Int)= 0.00322614 Iteration 9 RMS(Cart)= 0.00000332 RMS(Int)= 0.00322814 Iteration 10 RMS(Cart)= 0.00000141 RMS(Int)= 0.00322899 Iteration 11 RMS(Cart)= 0.00000060 RMS(Int)= 0.00322935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006794 -0.005400 0.004570 2 6 0 0.001462 0.008687 1.433777 3 6 0 1.179766 0.025535 2.128915 4 6 0 2.413229 0.030345 1.421357 5 6 0 2.449783 0.015247 0.049260 6 6 0 1.243319 -0.002294 -0.720845 7 6 0 1.218222 0.001324 -2.145946 8 6 0 -0.023955 -0.017974 -2.843981 9 6 0 -1.259680 -0.027388 -2.096740 10 6 0 -1.213028 -0.014367 -0.700435 11 1 0 -2.147980 -0.012184 -0.143226 12 6 0 -2.510208 -0.053459 -2.788159 13 6 0 -2.559604 -0.080583 -4.155296 14 6 0 -1.348762 -0.096917 -4.900303 15 6 0 -0.129007 -0.074240 -4.271869 16 1 0 0.766421 -0.127401 -4.879499 17 1 0 -1.390438 -0.140930 -5.985238 18 1 0 -3.513748 -0.101917 -4.673900 19 1 0 -3.423565 -0.057563 -2.198217 20 6 0 2.461224 0.190360 -2.931924 21 8 0 3.573911 -0.226746 -2.651298 22 1 0 2.314684 0.701751 -3.903919 23 1 0 3.396864 -0.002249 -0.471545 24 1 0 3.346007 0.041068 1.978958 25 1 0 1.179113 0.035385 3.215300 26 1 0 -0.953349 0.007331 1.954019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429300 0.000000 3 C 2.433459 1.368175 0.000000 4 C 2.804473 2.411896 1.422003 0.000000 5 C 2.457069 2.812686 2.436804 1.372667 0.000000 6 C 1.445344 2.486911 2.850605 2.441062 1.431406 7 C 2.474960 3.780869 4.275103 3.762251 2.517114 8 C 2.848630 4.277916 5.116691 4.912769 3.806747 9 C 2.446571 3.749177 4.879535 5.086315 4.285703 10 C 1.397181 2.455683 3.705709 4.201635 3.738864 11 H 2.146292 2.665985 4.029633 4.822277 4.601872 12 C 3.750830 4.912951 6.148152 6.478216 5.714646 13 C 4.881288 6.148558 7.313375 7.472645 6.540751 14 C 5.085964 6.477254 7.471168 7.357456 6.240168 15 C 4.278738 5.707740 6.533979 6.235922 5.032924 16 H 4.946400 6.360907 7.022259 6.514418 5.210252 17 H 6.149035 7.549937 8.513116 8.327957 7.154499 18 H 5.847745 7.047883 8.265810 8.502865 7.608263 19 H 4.065626 4.992652 6.318357 6.868566 6.289091 20 C 3.840889 5.014258 5.223159 4.356485 2.986345 21 O 4.463639 5.431912 5.352198 4.242617 2.935173 22 H 4.600609 5.858526 6.175791 5.368339 4.014619 23 H 3.436798 3.893472 3.417409 2.133466 1.080975 24 H 3.891226 3.388842 2.171480 1.086788 2.127820 25 H 3.422985 2.135743 1.086429 2.177452 3.411570 26 H 2.167137 1.087344 2.140350 3.408534 3.899932 6 7 8 9 10 6 C 0.000000 7 C 1.425326 0.000000 8 C 2.472637 1.425001 0.000000 9 C 2.856348 2.478557 1.444117 0.000000 10 C 2.456462 2.828555 2.451264 1.397145 0.000000 11 H 3.440153 3.916935 3.435927 2.146049 1.088403 12 C 4.285484 3.783732 2.487133 1.429181 2.458210 13 C 5.124822 4.279739 2.855343 2.435217 3.708600 14 C 4.918913 3.766370 2.447408 2.805839 4.202871 15 C 3.807653 2.517992 1.432853 2.451898 3.732804 16 H 4.187778 2.773627 2.186322 3.443666 4.625535 17 H 5.888101 4.643868 3.427812 3.892352 5.289294 18 H 6.185973 5.365888 3.941359 3.424636 4.592320 19 H 4.895456 4.642454 3.460625 2.166473 2.670522 20 C 2.531655 1.482751 2.495446 3.819696 4.303671 21 O 3.034582 2.420056 3.609066 4.869383 5.173564 22 H 3.431539 2.187075 2.666591 4.071071 4.818701 23 H 2.167926 2.747747 4.163016 4.932068 4.615587 24 H 3.422296 4.641538 5.883950 6.150476 5.288385 25 H 3.936849 5.361496 6.177791 5.845462 4.588877 26 H 3.461263 4.639554 4.887250 4.062474 2.667214 11 12 13 14 15 11 H 0.000000 12 C 2.669940 0.000000 13 C 4.033710 1.368298 0.000000 14 C 4.824490 2.410808 1.421773 0.000000 15 C 4.596280 2.805699 2.433399 1.372314 0.000000 16 H 5.562310 3.887863 3.404278 2.115506 1.083436 17 H 5.892330 3.388636 2.172390 1.086627 2.128683 18 H 4.732904 2.136694 1.086185 2.176797 3.408646 19 H 2.419124 1.087322 2.139420 3.406996 3.892868 20 C 5.390976 4.979484 5.174820 4.298028 2.928270 21 O 6.251120 6.088126 6.316912 5.413649 4.044887 22 H 5.879446 5.009476 4.943068 3.879625 2.590207 23 H 5.554564 6.345299 7.003975 6.491828 5.184536 24 H 5.889855 7.551794 8.515874 8.329713 7.152751 25 H 4.727738 7.047021 8.265418 8.501215 7.601374 26 H 2.413703 4.991568 6.317556 6.866509 6.280754 16 17 18 19 20 16 H 0.000000 17 H 2.423816 0.000000 18 H 4.285180 2.495911 0.000000 19 H 4.974951 4.299079 2.477723 0.000000 20 C 2.601226 4.926234 6.230586 5.935532 0.000000 21 O 3.585631 5.980576 7.371663 7.014170 1.220984 22 H 2.009071 4.332428 5.933749 6.034358 1.108048 23 H 5.134681 7.303308 8.088652 7.035816 2.639315 24 H 7.329466 9.267980 9.557050 7.955226 4.992183 25 H 8.106946 9.554244 9.180483 7.106296 6.281416 26 H 7.047888 7.952662 7.106116 4.831898 5.963660 21 22 23 24 25 21 O 0.000000 22 H 2.004200 0.000000 23 H 2.198425 3.667141 0.000000 24 H 4.643591 6.009024 2.451413 0.000000 25 H 6.341982 7.239947 4.302633 2.494794 0.000000 26 H 6.462184 6.743715 4.980743 4.299560 2.477703 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9658210 0.4434126 0.3045704 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4322741498 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002075 0.000343 -0.002515 Rot= 0.999999 0.000750 -0.000355 0.001467 Ang= 0.19 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) = -652.844238621 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108175 -0.000187379 0.000043694 2 6 0.000105227 -0.000010133 0.000062304 3 6 -0.000132459 0.000050130 -0.000024136 4 6 0.000478576 0.000007522 -0.000213655 5 6 -0.000279459 -0.000024177 -0.000323114 6 6 0.000491386 -0.002581582 -0.000286402 7 6 -0.001482593 0.008269393 0.002937109 8 6 0.000391677 -0.000203434 -0.000368595 9 6 0.000111407 -0.000234812 -0.000148042 10 6 -0.000175826 0.000183198 0.000160789 11 1 0.000010728 0.000006719 0.000003404 12 6 0.000043088 -0.000027263 -0.000004635 13 6 0.000003773 0.000035950 -0.000030169 14 6 0.000002988 0.000000270 -0.000103385 15 6 0.000030023 -0.000027661 0.000059819 16 1 0.000076974 -0.000049949 -0.000033658 17 1 0.000000044 0.000016872 -0.000001057 18 1 -0.000001986 -0.000007781 -0.000000664 19 1 0.000015089 -0.000042285 0.000014288 20 6 -0.001343417 -0.013532001 -0.006780311 21 8 0.000592313 0.005442915 0.003879990 22 1 0.000519474 0.003027201 0.001425244 23 1 0.000405494 -0.000068376 -0.000233242 24 1 -0.000002896 -0.000008951 -0.000004267 25 1 0.000028447 -0.000004554 -0.000017655 26 1 0.000003754 -0.000029832 -0.000013654 ------------------------------------------------------------------- Cartesian Forces: Max 0.013532001 RMS 0.002192339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006769509 RMS 0.000920680 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00908 0.01539 0.01643 0.01700 0.01785 Eigenvalues --- 0.01831 0.01913 0.01926 0.01956 0.01989 Eigenvalues --- 0.02025 0.02079 0.02112 0.02132 0.02154 Eigenvalues --- 0.02180 0.02210 0.02232 0.02297 0.02535 Eigenvalues --- 0.02652 0.04598 0.14596 0.15305 0.15910 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16026 0.16596 0.20652 0.21774 0.22112 Eigenvalues --- 0.22582 0.22719 0.23349 0.23604 0.24549 Eigenvalues --- 0.25095 0.26665 0.31580 0.33436 0.34988 Eigenvalues --- 0.35015 0.35127 0.35127 0.35182 0.35209 Eigenvalues --- 0.35229 0.35269 0.35625 0.36017 0.37119 Eigenvalues --- 0.38032 0.38953 0.39805 0.40206 0.40374 Eigenvalues --- 0.41591 0.41732 0.44704 0.45704 0.48255 Eigenvalues --- 0.48690 0.49456 0.50291 0.51388 0.71650 Eigenvalues --- 0.865351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.63342646D-04 EMin= 9.07604845D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01407920 RMS(Int)= 0.00052576 Iteration 2 RMS(Cart)= 0.00051476 RMS(Int)= 0.00012768 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00012768 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70099 0.00007 0.00000 0.00033 0.00033 2.70131 R2 2.73130 -0.00056 0.00000 -0.00002 -0.00002 2.73128 R3 2.64029 0.00045 0.00000 0.00108 0.00108 2.64137 R4 2.58548 0.00029 0.00000 0.00010 0.00010 2.58557 R5 2.05478 -0.00001 0.00000 -0.00000 -0.00000 2.05478 R6 2.68720 0.00035 0.00000 0.00100 0.00100 2.68819 R7 2.05305 -0.00002 0.00000 0.00000 0.00000 2.05306 R8 2.59396 -0.00028 0.00000 -0.00076 -0.00076 2.59320 R9 2.05373 -0.00000 0.00000 -0.00007 -0.00007 2.05366 R10 2.70497 -0.00031 0.00000 -0.00004 -0.00004 2.70492 R11 2.04275 0.00047 0.00000 0.00080 0.00080 2.04354 R12 2.69348 -0.00156 0.00000 -0.00363 -0.00363 2.68985 R13 2.69286 -0.00065 0.00000 -0.00429 -0.00429 2.68857 R14 2.80199 -0.00006 0.00000 0.00282 0.00282 2.80482 R15 2.72899 0.00003 0.00000 -0.00082 -0.00082 2.72817 R16 2.70770 -0.00006 0.00000 -0.00078 -0.00078 2.70692 R17 2.64022 0.00075 0.00000 0.00143 0.00143 2.64165 R18 2.70076 -0.00001 0.00000 -0.00013 -0.00013 2.70063 R19 2.05678 -0.00001 0.00000 -0.00004 -0.00004 2.05674 R20 2.58571 0.00016 0.00000 0.00060 0.00060 2.58631 R21 2.05474 -0.00000 0.00000 0.00001 0.00001 2.05475 R22 2.68676 0.00011 0.00000 0.00067 0.00067 2.68743 R23 2.05259 0.00000 0.00000 0.00005 0.00005 2.05264 R24 2.59330 0.00002 0.00000 -0.00013 -0.00013 2.59316 R25 2.05343 0.00000 0.00000 -0.00003 -0.00003 2.05340 R26 2.04740 0.00009 0.00000 0.00078 0.00078 2.04817 R27 2.30732 -0.00043 0.00000 -0.00181 -0.00181 2.30551 R28 2.09391 0.00008 0.00000 0.00198 0.00198 2.09589 A1 2.09076 -0.00045 0.00000 -0.00209 -0.00209 2.08867 A2 2.10553 0.00087 0.00000 0.00245 0.00245 2.10798 A3 2.08688 -0.00042 0.00000 -0.00035 -0.00035 2.08653 A4 2.10963 -0.00009 0.00000 0.00012 0.00012 2.10975 A5 2.06387 0.00003 0.00000 0.00013 0.00013 2.06401 A6 2.10968 0.00006 0.00000 -0.00025 -0.00025 2.10943 A7 2.08779 0.00019 0.00000 0.00124 0.00124 2.08903 A8 2.10325 -0.00007 0.00000 -0.00049 -0.00049 2.10276 A9 2.09214 -0.00013 0.00000 -0.00075 -0.00075 2.09139 A10 2.11816 -0.00026 0.00000 -0.00107 -0.00108 2.11708 A11 2.08200 0.00013 0.00000 0.00016 0.00016 2.08216 A12 2.08301 0.00013 0.00000 0.00091 0.00091 2.08393 A13 2.11236 -0.00020 0.00000 -0.00065 -0.00065 2.11170 A14 2.10030 0.00011 0.00000 -0.00067 -0.00067 2.09963 A15 2.07037 0.00009 0.00000 0.00131 0.00131 2.07167 A16 2.04767 0.00081 0.00000 0.00245 0.00245 2.05012 A17 2.07898 0.00023 0.00000 -0.00192 -0.00192 2.07707 A18 2.15643 -0.00104 0.00000 -0.00055 -0.00055 2.15589 A19 2.10028 0.00101 0.00000 0.00423 0.00422 2.10450 A20 2.11246 -0.00223 0.00000 -0.00374 -0.00375 2.10871 A21 2.06329 0.00136 0.00000 0.00043 0.00042 2.06371 A22 2.08580 -0.00072 0.00000 -0.00124 -0.00124 2.08456 A23 2.15627 0.00038 0.00000 -0.00266 -0.00266 2.15361 A24 2.04053 0.00034 0.00000 0.00388 0.00388 2.04441 A25 2.08116 0.00003 0.00000 -0.00060 -0.00061 2.08055 A26 2.09269 -0.00024 0.00000 -0.00252 -0.00252 2.09017 A27 2.10934 0.00021 0.00000 0.00312 0.00312 2.11246 A28 2.13315 -0.00014 0.00000 -0.00022 -0.00022 2.13293 A29 2.07519 0.00006 0.00000 -0.00000 -0.00000 2.07519 A30 2.07485 0.00008 0.00000 0.00022 0.00022 2.07507 A31 2.11218 0.00002 0.00000 -0.00023 -0.00023 2.11195 A32 2.06302 -0.00003 0.00000 0.00055 0.00055 2.06356 A33 2.10796 0.00001 0.00000 -0.00032 -0.00032 2.10765 A34 2.08637 0.00009 0.00000 0.00170 0.00170 2.08807 A35 2.10499 -0.00005 0.00000 -0.00085 -0.00085 2.10414 A36 2.09174 -0.00005 0.00000 -0.00085 -0.00085 2.09090 A37 2.11393 -0.00007 0.00000 -0.00118 -0.00118 2.11274 A38 2.08402 0.00004 0.00000 0.00006 0.00006 2.08407 A39 2.08516 0.00004 0.00000 0.00112 0.00112 2.08628 A40 2.12018 -0.00014 0.00000 -0.00163 -0.00163 2.11856 A41 2.09466 0.00006 0.00000 -0.00194 -0.00194 2.09271 A42 2.06798 0.00009 0.00000 0.00358 0.00358 2.07156 A43 2.21251 -0.00098 0.00000 -0.00238 -0.00326 2.20925 A44 1.99651 0.00085 0.00000 0.00123 0.00035 1.99686 A45 2.07122 0.00078 0.00000 0.00672 0.00585 2.07707 D1 0.00034 -0.00004 0.00000 -0.00087 -0.00087 -0.00053 D2 3.14019 0.00001 0.00000 -0.00040 -0.00040 3.13979 D3 -3.13476 -0.00012 0.00000 -0.00234 -0.00233 -3.13709 D4 0.00509 -0.00007 0.00000 -0.00186 -0.00186 0.00323 D5 -0.00010 0.00010 0.00000 0.00231 0.00231 0.00222 D6 -3.12730 0.00010 0.00000 0.00301 0.00300 -3.12429 D7 3.13507 0.00019 0.00000 0.00378 0.00377 3.13884 D8 0.00787 0.00018 0.00000 0.00447 0.00446 0.01233 D9 3.14091 0.00025 0.00000 0.00199 0.00198 -3.14029 D10 -0.00182 0.00004 0.00000 -0.00072 -0.00072 -0.00254 D11 0.00580 0.00017 0.00000 0.00053 0.00053 0.00633 D12 -3.13693 -0.00005 0.00000 -0.00217 -0.00217 -3.13910 D13 0.00101 -0.00004 0.00000 -0.00075 -0.00075 0.00026 D14 -3.14074 0.00002 0.00000 0.00001 0.00001 -3.14073 D15 -3.13879 -0.00009 0.00000 -0.00124 -0.00123 -3.14003 D16 0.00264 -0.00003 0.00000 -0.00047 -0.00047 0.00217 D17 -0.00270 0.00005 0.00000 0.00087 0.00087 -0.00183 D18 -3.13877 0.00005 0.00000 0.00114 0.00113 -3.13763 D19 3.13905 -0.00001 0.00000 0.00011 0.00011 3.13916 D20 0.00298 -0.00001 0.00000 0.00037 0.00037 0.00336 D21 0.00298 0.00002 0.00000 0.00068 0.00067 0.00365 D22 -3.11861 -0.00001 0.00000 0.00135 0.00135 -3.11726 D23 3.13904 0.00002 0.00000 0.00041 0.00041 3.13945 D24 0.01745 -0.00000 0.00000 0.00108 0.00108 0.01853 D25 -0.00155 -0.00009 0.00000 -0.00223 -0.00223 -0.00378 D26 3.12495 -0.00008 0.00000 -0.00297 -0.00297 3.12199 D27 3.12037 -0.00007 0.00000 -0.00291 -0.00291 3.11746 D28 -0.03631 -0.00005 0.00000 -0.00365 -0.00365 -0.03996 D29 -0.01613 -0.00051 0.00000 -0.00619 -0.00620 -0.02233 D30 2.99484 0.00084 0.00000 0.00225 0.00225 2.99709 D31 3.14080 -0.00053 0.00000 -0.00548 -0.00549 3.13532 D32 -0.13141 0.00081 0.00000 0.00296 0.00296 -0.12845 D33 0.01104 0.00046 0.00000 0.00296 0.00297 0.01401 D34 -3.09258 0.00045 0.00000 0.00339 0.00340 -3.08918 D35 -3.00355 -0.00058 0.00000 -0.00493 -0.00495 -3.00850 D36 0.17602 -0.00059 0.00000 -0.00450 -0.00452 0.17150 D37 0.62831 -0.00677 0.00000 0.00000 0.00000 0.62832 D38 -2.59745 0.00255 0.00000 0.07965 0.07966 -2.51779 D39 -2.64120 -0.00547 0.00000 0.00856 0.00855 -2.63266 D40 0.41622 0.00385 0.00000 0.08821 0.08820 0.50442 D41 0.00246 -0.00010 0.00000 0.00207 0.00207 0.00453 D42 -3.13617 -0.00006 0.00000 0.00183 0.00183 -3.13434 D43 3.10856 -0.00009 0.00000 0.00154 0.00153 3.11009 D44 -0.03007 -0.00005 0.00000 0.00129 0.00129 -0.02878 D45 3.13647 0.00005 0.00000 -0.00063 -0.00063 3.13584 D46 0.02422 0.00003 0.00000 -0.00108 -0.00108 0.02314 D47 0.03194 0.00006 0.00000 -0.00011 -0.00011 0.03183 D48 -3.08031 0.00004 0.00000 -0.00056 -0.00056 -3.08087 D49 -0.01098 -0.00021 0.00000 -0.00382 -0.00381 -0.01479 D50 3.13175 0.00001 0.00000 -0.00111 -0.00111 3.13064 D51 3.12762 -0.00025 0.00000 -0.00358 -0.00358 3.12404 D52 -0.01283 -0.00003 0.00000 -0.00088 -0.00088 -0.01371 D53 0.00919 0.00001 0.00000 -0.00141 -0.00141 0.00778 D54 -3.13906 -0.00002 0.00000 -0.00159 -0.00159 -3.14065 D55 -3.12939 0.00005 0.00000 -0.00165 -0.00165 -3.13103 D56 0.00554 0.00002 0.00000 -0.00183 -0.00183 0.00372 D57 0.01134 0.00002 0.00000 0.00023 0.00023 0.01157 D58 3.13986 -0.00001 0.00000 0.00004 0.00005 3.13991 D59 -3.12342 0.00005 0.00000 0.00041 0.00041 -3.12301 D60 0.00511 0.00002 0.00000 0.00022 0.00022 0.00533 D61 -0.00997 -0.00002 0.00000 0.00099 0.00099 -0.00898 D62 3.11784 -0.00002 0.00000 0.00086 0.00086 3.11869 D63 -3.13859 0.00001 0.00000 0.00117 0.00117 -3.13742 D64 -0.01079 0.00002 0.00000 0.00104 0.00104 -0.00975 D65 -0.01254 -0.00002 0.00000 -0.00099 -0.00099 -0.01352 D66 3.10015 -0.00000 0.00000 -0.00063 -0.00063 3.09951 D67 -3.14033 -0.00002 0.00000 -0.00085 -0.00085 -3.14118 D68 -0.02765 -0.00001 0.00000 -0.00050 -0.00049 -0.02814 Item Value Threshold Converged? Maximum Force 0.003438 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.121936 0.001800 NO RMS Displacement 0.014130 0.001200 NO Predicted change in Energy=-2.860981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009150 -0.001638 0.004710 2 6 0 0.003954 0.014874 1.434027 3 6 0 1.184605 0.027950 2.125356 4 6 0 2.417128 0.025435 1.415092 5 6 0 2.449400 0.007947 0.043319 6 6 0 1.240032 -0.003930 -0.722285 7 6 0 1.210457 0.001086 -2.145376 8 6 0 -0.028976 -0.019100 -2.843632 9 6 0 -1.264228 -0.027245 -2.096431 10 6 0 -1.216544 -0.009570 -0.699457 11 1 0 -2.150953 -0.005381 -0.141394 12 6 0 -2.513016 -0.056508 -2.790719 13 6 0 -2.558832 -0.086183 -4.158245 14 6 0 -1.346995 -0.102305 -4.902315 15 6 0 -0.128640 -0.078030 -4.271383 16 1 0 0.770603 -0.131490 -4.874065 17 1 0 -1.387579 -0.147526 -5.987227 18 1 0 -3.512060 -0.109887 -4.678484 19 1 0 -3.428080 -0.061148 -2.203423 20 6 0 2.456434 0.182564 -2.931244 21 8 0 3.563641 -0.244130 -2.647541 22 1 0 2.328160 0.766277 -3.865545 23 1 0 3.395480 -0.016416 -0.479900 24 1 0 3.351110 0.032123 1.970664 25 1 0 1.186970 0.039656 3.211722 26 1 0 -0.949034 0.017992 1.957592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429472 0.000000 3 C 2.433735 1.368227 0.000000 4 C 2.806553 2.413272 1.422531 0.000000 5 C 2.458872 2.813241 2.436182 1.372264 0.000000 6 C 1.445331 2.485542 2.848358 2.440245 1.431384 7 C 2.471906 3.777296 4.270895 3.759466 2.515037 8 C 2.848464 4.277920 5.115255 4.911429 3.804939 9 C 2.447584 3.751558 4.880913 5.087824 4.286117 10 C 1.397753 2.458041 3.707626 4.204297 3.740477 11 H 2.146784 2.669454 4.033016 4.826072 4.604079 12 C 3.753236 4.918202 6.152018 6.480886 5.715024 13 C 4.882440 6.152364 7.315052 7.472264 6.537920 14 C 5.087126 6.479816 7.470885 7.354901 6.235709 15 C 4.278444 5.707707 6.531012 6.231183 5.026961 16 H 4.942400 6.356193 7.013466 6.503012 5.197929 17 H 6.150175 7.552334 8.512398 8.324665 7.149410 18 H 5.849308 7.052709 8.268609 8.503250 7.605808 19 H 4.070438 5.001567 6.326383 6.875144 6.292646 20 C 3.838341 5.009828 5.216384 4.349354 2.979693 21 O 4.456240 5.421961 5.339887 4.229911 2.923321 22 H 4.586021 5.835409 6.143594 5.333094 3.983589 23 H 3.438978 3.894424 3.417205 2.133053 1.081396 24 H 3.893259 3.389945 2.172024 1.086750 2.127986 25 H 3.423059 2.135496 1.086432 2.177468 3.410793 26 H 2.167375 1.087343 2.140247 3.409605 3.900499 6 7 8 9 10 6 C 0.000000 7 C 1.423408 0.000000 8 C 2.471988 1.422731 0.000000 9 C 2.856596 2.475331 1.443684 0.000000 10 C 2.456688 2.825089 2.451101 1.397900 0.000000 11 H 3.440380 3.913446 3.435850 2.146842 1.088381 12 C 4.285622 3.779423 2.484885 1.429113 2.460980 13 C 5.122886 4.273968 2.851821 2.435272 3.710906 14 C 4.916812 3.761909 2.445869 2.808108 4.205905 15 C 3.804584 2.513831 1.432439 2.454090 3.734552 16 H 4.180181 2.767091 2.185090 3.444801 4.625038 17 H 5.885965 4.640226 3.427023 3.894609 5.292334 18 H 6.184264 5.360141 3.937867 3.424409 4.594793 19 H 4.897786 4.639317 3.459124 2.166760 2.674970 20 C 2.528620 1.484245 2.495117 3.818934 4.302158 21 O 3.027122 2.418631 3.604995 4.864060 5.167226 22 H 3.414283 2.189466 2.686487 4.082241 4.815701 23 H 2.169069 2.747443 4.161026 4.932156 4.617252 24 H 3.421976 4.639519 5.882605 6.151920 5.291006 25 H 3.934606 5.357288 6.176511 5.847165 4.590928 26 H 3.460380 4.636597 4.888725 4.066509 2.670623 11 12 13 14 15 11 H 0.000000 12 C 2.674440 0.000000 13 C 4.038315 1.368615 0.000000 14 C 4.829297 2.412580 1.422129 0.000000 15 C 4.599113 2.806792 2.432838 1.372244 0.000000 16 H 5.563234 3.889487 3.405818 2.117988 1.083846 17 H 5.897178 3.390067 2.172734 1.086612 2.129290 18 H 4.738008 2.136491 1.086210 2.176617 3.407972 19 H 2.426134 1.087327 2.139520 3.408317 3.893975 20 C 5.389491 4.977182 5.170170 4.293290 2.923438 21 O 6.244547 6.081239 6.308079 5.405411 4.037003 22 H 5.875986 5.026849 4.969411 3.916131 2.629339 23 H 5.556764 6.344432 6.999209 6.485075 5.176733 24 H 5.893631 7.554243 8.514983 8.326349 7.147303 25 H 4.731506 7.051840 8.268209 8.501690 7.598786 26 H 2.418863 4.999805 6.325011 6.872494 6.283502 16 17 18 19 20 16 H 0.000000 17 H 2.428403 0.000000 18 H 4.287181 2.495524 0.000000 19 H 4.976566 4.299799 2.476965 0.000000 20 C 2.591372 4.921832 6.225857 5.934359 0.000000 21 O 3.573675 5.973057 7.362628 7.008201 1.220025 22 H 2.061329 4.375304 5.961266 6.048270 1.109096 23 H 5.119757 7.295581 8.083993 7.038004 2.632583 24 H 7.316836 9.263664 9.556905 7.961728 4.985156 25 H 8.098308 9.554266 9.184694 7.115662 6.274392 26 H 7.046349 7.958635 7.114982 4.844170 5.960287 21 22 23 24 25 21 O 0.000000 22 H 2.007703 0.000000 23 H 2.186047 3.635159 0.000000 24 H 4.631339 5.970490 2.451445 0.000000 25 H 6.329302 7.205415 4.302177 2.494751 0.000000 26 H 6.452922 6.723753 4.981701 4.300187 2.477060 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9683196 0.4434130 0.3048826 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7135561972 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002202 0.001421 -0.001254 Rot= 0.999999 0.000726 -0.000127 0.000903 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.844522379 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026038 -0.000023339 -0.000007711 2 6 0.000004037 0.000004723 -0.000003596 3 6 -0.000002566 0.000009217 -0.000007087 4 6 0.000024083 -0.000005606 -0.000008792 5 6 0.000015675 -0.000008879 0.000008152 6 6 0.000392952 -0.002597879 -0.000045287 7 6 -0.000315060 0.005461210 0.000895851 8 6 0.000003434 -0.000107860 -0.000017296 9 6 0.000002003 0.000005305 -0.000001228 10 6 -0.000009098 -0.000003368 0.000004245 11 1 -0.000000354 0.000000870 -0.000002411 12 6 -0.000000848 0.000001777 0.000004786 13 6 -0.000000945 0.000005593 0.000004743 14 6 0.000002500 -0.000000368 -0.000006891 15 6 -0.000006226 0.000052389 0.000054580 16 1 0.000052334 0.000045086 -0.000015101 17 1 0.000003003 -0.000006201 0.000001141 18 1 -0.000001997 -0.000002296 0.000002395 19 1 -0.000002272 -0.000002279 0.000000974 20 6 -0.000691948 -0.005722753 -0.002616987 21 8 0.000574386 0.002910903 0.001765946 22 1 -0.000035721 -0.000000165 0.000008609 23 1 0.000017625 -0.000001331 -0.000014408 24 1 0.000000100 -0.000004511 -0.000000533 25 1 0.000000489 -0.000003652 -0.000002259 26 1 0.000000452 -0.000006588 -0.000001831 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722753 RMS 0.001072134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003672175 RMS 0.000408697 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.84D-04 DEPred=-2.86D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 9.6679D-01 3.6427D-01 Trust test= 9.92D-01 RLast= 1.21D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.01538 0.01657 0.01700 0.01789 Eigenvalues --- 0.01834 0.01913 0.01926 0.01956 0.01989 Eigenvalues --- 0.02025 0.02079 0.02112 0.02133 0.02154 Eigenvalues --- 0.02180 0.02213 0.02232 0.02297 0.02543 Eigenvalues --- 0.02655 0.04609 0.14595 0.15304 0.15911 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16026 0.16602 0.20643 0.21774 0.22110 Eigenvalues --- 0.22583 0.22719 0.23355 0.23606 0.24550 Eigenvalues --- 0.25101 0.26648 0.31577 0.33433 0.34988 Eigenvalues --- 0.35017 0.35127 0.35127 0.35182 0.35209 Eigenvalues --- 0.35229 0.35269 0.35624 0.36017 0.37119 Eigenvalues --- 0.38032 0.38954 0.39807 0.40206 0.40373 Eigenvalues --- 0.41590 0.41732 0.44705 0.45703 0.48233 Eigenvalues --- 0.48691 0.49417 0.50291 0.51317 0.71632 Eigenvalues --- 0.865391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.51133010D-06 EMin= 9.01731621D-03 Quartic linear search produced a step of 0.00403. Iteration 1 RMS(Cart)= 0.00247242 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70131 -0.00001 0.00000 -0.00001 -0.00001 2.70130 R2 2.73128 -0.00001 -0.00000 -0.00000 -0.00000 2.73128 R3 2.64137 0.00005 0.00000 0.00000 0.00001 2.64137 R4 2.58557 0.00002 0.00000 0.00000 0.00000 2.58558 R5 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R6 2.68819 0.00002 0.00000 0.00003 0.00003 2.68822 R7 2.05306 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R8 2.59320 -0.00002 -0.00000 -0.00004 -0.00005 2.59316 R9 2.05366 -0.00000 -0.00000 -0.00000 -0.00000 2.05366 R10 2.70492 0.00001 -0.00000 0.00010 0.00010 2.70502 R11 2.04354 0.00002 0.00000 0.00001 0.00002 2.04356 R12 2.68985 -0.00011 -0.00001 -0.00009 -0.00010 2.68975 R13 2.68857 -0.00010 -0.00002 -0.00006 -0.00008 2.68849 R14 2.80482 -0.00003 0.00001 0.00003 0.00004 2.80486 R15 2.72817 -0.00001 -0.00000 0.00005 0.00005 2.72822 R16 2.70692 -0.00006 -0.00000 -0.00007 -0.00007 2.70685 R17 2.64165 0.00004 0.00001 -0.00002 -0.00001 2.64164 R18 2.70063 -0.00001 -0.00000 -0.00000 -0.00000 2.70063 R19 2.05674 -0.00000 -0.00000 -0.00000 -0.00000 2.05674 R20 2.58631 0.00001 0.00000 -0.00002 -0.00002 2.58629 R21 2.05475 0.00000 0.00000 0.00001 0.00001 2.05476 R22 2.68743 0.00003 0.00000 0.00003 0.00003 2.68746 R23 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R24 2.59316 0.00000 -0.00000 -0.00001 -0.00002 2.59315 R25 2.05340 -0.00000 -0.00000 -0.00000 -0.00000 2.05339 R26 2.04817 0.00005 0.00000 0.00007 0.00007 2.04824 R27 2.30551 -0.00009 -0.00001 -0.00010 -0.00011 2.30540 R28 2.09589 -0.00000 0.00001 -0.00008 -0.00007 2.09581 A1 2.08867 -0.00004 -0.00001 -0.00007 -0.00007 2.08860 A2 2.10798 0.00005 0.00001 0.00007 0.00008 2.10805 A3 2.08653 -0.00001 -0.00000 -0.00000 -0.00000 2.08652 A4 2.10975 -0.00000 0.00000 0.00001 0.00001 2.10976 A5 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A6 2.10943 0.00000 -0.00000 -0.00001 -0.00001 2.10942 A7 2.08903 0.00002 0.00001 0.00007 0.00007 2.08910 A8 2.10276 -0.00001 -0.00000 -0.00004 -0.00004 2.10272 A9 2.09139 -0.00001 -0.00000 -0.00003 -0.00003 2.09136 A10 2.11708 -0.00002 -0.00000 -0.00006 -0.00006 2.11702 A11 2.08216 0.00001 0.00000 0.00002 0.00002 2.08218 A12 2.08393 0.00001 0.00000 0.00004 0.00004 2.08397 A13 2.11170 -0.00003 -0.00000 -0.00001 -0.00002 2.11169 A14 2.09963 0.00002 -0.00000 -0.00008 -0.00008 2.09955 A15 2.07167 0.00001 0.00001 0.00009 0.00009 2.07177 A16 2.05012 0.00006 0.00001 0.00006 0.00007 2.05019 A17 2.07707 -0.00007 -0.00001 -0.00004 -0.00004 2.07702 A18 2.15589 0.00000 -0.00000 -0.00001 -0.00001 2.15588 A19 2.10450 0.00014 0.00002 0.00015 0.00017 2.10467 A20 2.10871 -0.00006 -0.00002 -0.00030 -0.00032 2.10839 A21 2.06371 0.00002 0.00000 0.00028 0.00028 2.06399 A22 2.08456 -0.00006 -0.00000 -0.00011 -0.00012 2.08444 A23 2.15361 0.00000 -0.00001 0.00013 0.00012 2.15374 A24 2.04441 0.00006 0.00002 0.00001 0.00003 2.04444 A25 2.08055 -0.00001 -0.00000 0.00004 0.00004 2.08059 A26 2.09017 -0.00002 -0.00001 0.00002 0.00001 2.09017 A27 2.11246 0.00003 0.00001 -0.00006 -0.00004 2.11242 A28 2.13293 -0.00000 -0.00000 -0.00000 -0.00000 2.13292 A29 2.07519 0.00000 -0.00000 0.00002 0.00002 2.07521 A30 2.07507 -0.00000 0.00000 -0.00002 -0.00002 2.07505 A31 2.11195 -0.00001 -0.00000 -0.00001 -0.00001 2.11194 A32 2.06356 0.00001 0.00000 -0.00000 -0.00000 2.06356 A33 2.10765 0.00001 -0.00000 0.00001 0.00001 2.10766 A34 2.08807 0.00001 0.00001 0.00000 0.00001 2.08808 A35 2.10414 -0.00001 -0.00000 -0.00002 -0.00002 2.10413 A36 2.09090 -0.00000 -0.00000 0.00002 0.00002 2.09091 A37 2.11274 -0.00001 -0.00000 0.00001 0.00001 2.11275 A38 2.08407 0.00001 0.00000 0.00003 0.00003 2.08411 A39 2.08628 -0.00000 0.00000 -0.00004 -0.00004 2.08624 A40 2.11856 -0.00003 -0.00001 0.00001 0.00001 2.11857 A41 2.09271 -0.00001 -0.00001 0.00007 0.00007 2.09278 A42 2.07156 0.00003 0.00001 -0.00007 -0.00005 2.07151 A43 2.20925 -0.00006 -0.00001 -0.00039 -0.00041 2.20884 A44 1.99686 -0.00000 0.00000 0.00023 0.00023 1.99709 A45 2.07707 0.00007 0.00002 0.00016 0.00018 2.07725 D1 -0.00053 -0.00003 -0.00000 -0.00009 -0.00010 -0.00063 D2 3.13979 0.00001 -0.00000 0.00010 0.00009 3.13988 D3 -3.13709 -0.00010 -0.00001 -0.00031 -0.00032 -3.13741 D4 0.00323 -0.00006 -0.00001 -0.00012 -0.00013 0.00310 D5 0.00222 0.00005 0.00001 0.00030 0.00031 0.00252 D6 -3.12429 0.00008 0.00001 -0.00070 -0.00069 -3.12498 D7 3.13884 0.00012 0.00002 0.00051 0.00053 3.13937 D8 0.01233 0.00014 0.00002 -0.00049 -0.00047 0.01186 D9 -3.14029 0.00017 0.00001 -0.00083 -0.00082 -3.14111 D10 -0.00254 0.00004 -0.00000 -0.00035 -0.00035 -0.00289 D11 0.00633 0.00011 0.00000 -0.00104 -0.00104 0.00529 D12 -3.13910 -0.00003 -0.00001 -0.00057 -0.00058 -3.13968 D13 0.00026 -0.00001 -0.00000 -0.00008 -0.00008 0.00018 D14 -3.14073 0.00002 0.00000 0.00017 0.00017 -3.14056 D15 -3.14003 -0.00004 -0.00000 -0.00027 -0.00028 -3.14031 D16 0.00217 -0.00002 -0.00000 -0.00003 -0.00003 0.00214 D17 -0.00183 0.00002 0.00000 0.00004 0.00004 -0.00179 D18 -3.13763 0.00001 0.00000 0.00019 0.00020 -3.13744 D19 3.13916 0.00000 0.00000 -0.00020 -0.00020 3.13896 D20 0.00336 -0.00001 0.00000 -0.00005 -0.00005 0.00331 D21 0.00365 -0.00000 0.00000 0.00018 0.00018 0.00383 D22 -3.11726 -0.00003 0.00001 0.00034 0.00034 -3.11692 D23 3.13945 0.00001 0.00000 0.00002 0.00003 3.13948 D24 0.01853 -0.00002 0.00000 0.00019 0.00019 0.01873 D25 -0.00378 -0.00004 -0.00001 -0.00034 -0.00035 -0.00413 D26 3.12199 -0.00006 -0.00001 0.00071 0.00070 3.12268 D27 3.11746 -0.00001 -0.00001 -0.00050 -0.00051 3.11695 D28 -0.03996 -0.00004 -0.00001 0.00054 0.00053 -0.03943 D29 -0.02233 -0.00040 -0.00002 0.00227 0.00224 -0.02009 D30 2.99709 0.00057 0.00001 0.00356 0.00357 3.00066 D31 3.13532 -0.00037 -0.00002 0.00121 0.00118 3.13650 D32 -0.12845 0.00060 0.00001 0.00250 0.00251 -0.12594 D33 0.01401 0.00040 0.00001 -0.00254 -0.00253 0.01148 D34 -3.08918 0.00031 0.00001 -0.00379 -0.00378 -3.09296 D35 -3.00850 -0.00054 -0.00002 -0.00376 -0.00378 -3.01228 D36 0.17150 -0.00063 -0.00002 -0.00501 -0.00503 0.16647 D37 0.62832 -0.00367 0.00000 0.00000 -0.00000 0.62832 D38 -2.51779 -0.00048 0.00032 -0.00043 -0.00011 -2.51789 D39 -2.63266 -0.00272 0.00003 0.00125 0.00129 -2.63137 D40 0.50442 0.00047 0.00036 0.00083 0.00118 0.50560 D41 0.00453 -0.00015 0.00001 0.00102 0.00103 0.00556 D42 -3.13434 -0.00009 0.00001 0.00071 0.00072 -3.13362 D43 3.11009 -0.00006 0.00001 0.00220 0.00220 3.11230 D44 -0.02878 -0.00001 0.00001 0.00189 0.00189 -0.02688 D45 3.13584 0.00008 -0.00000 -0.00040 -0.00040 3.13543 D46 0.02314 0.00004 -0.00000 -0.00120 -0.00120 0.02194 D47 0.03183 -0.00000 -0.00000 -0.00162 -0.00162 0.03021 D48 -3.08087 -0.00004 -0.00000 -0.00242 -0.00242 -3.08329 D49 -0.01479 -0.00011 -0.00002 0.00077 0.00076 -0.01403 D50 3.13064 0.00003 -0.00000 0.00030 0.00029 3.13093 D51 3.12404 -0.00016 -0.00001 0.00109 0.00107 3.12512 D52 -0.01371 -0.00002 -0.00000 0.00061 0.00061 -0.01310 D53 0.00778 0.00001 -0.00001 -0.00088 -0.00089 0.00690 D54 -3.14065 -0.00001 -0.00001 -0.00065 -0.00066 -3.14131 D55 -3.13103 0.00007 -0.00001 -0.00120 -0.00120 -3.13224 D56 0.00372 0.00004 -0.00001 -0.00097 -0.00098 0.00274 D57 0.01157 -0.00000 0.00000 -0.00048 -0.00048 0.01109 D58 3.13991 -0.00001 0.00000 0.00001 0.00001 3.13992 D59 -3.12301 0.00002 0.00000 -0.00071 -0.00071 -3.12372 D60 0.00533 0.00001 0.00000 -0.00022 -0.00022 0.00511 D61 -0.00898 -0.00001 0.00000 0.00079 0.00079 -0.00819 D62 3.11869 0.00001 0.00000 0.00103 0.00104 3.11973 D63 -3.13742 -0.00000 0.00000 0.00030 0.00030 -3.13712 D64 -0.00975 0.00001 0.00000 0.00054 0.00055 -0.00920 D65 -0.01352 0.00001 -0.00000 0.00031 0.00030 -0.01322 D66 3.09951 0.00005 -0.00000 0.00110 0.00110 3.10061 D67 -3.14118 -0.00000 -0.00000 0.00006 0.00006 -3.14112 D68 -0.02814 0.00003 -0.00000 0.00085 0.00085 -0.02730 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.013060 0.001800 NO RMS Displacement 0.002473 0.001200 NO Predicted change in Energy=-7.657007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009248 -0.001866 0.004722 2 6 0 0.003974 0.015179 1.434024 3 6 0 1.184672 0.029457 2.125254 4 6 0 2.417204 0.027572 1.414972 5 6 0 2.449390 0.009562 0.043227 6 6 0 1.239920 -0.003296 -0.722294 7 6 0 1.210250 0.000316 -2.145335 8 6 0 -0.029098 -0.019337 -2.843669 9 6 0 -1.264330 -0.028681 -2.096397 10 6 0 -1.216645 -0.011413 -0.699424 11 1 0 -2.151060 -0.008409 -0.141366 12 6 0 -2.513136 -0.058311 -2.790631 13 6 0 -2.559011 -0.086178 -4.158184 14 6 0 -1.347200 -0.099425 -4.902382 15 6 0 -0.128826 -0.075082 -4.271508 16 1 0 0.770438 -0.125272 -4.874509 17 1 0 -1.387785 -0.142238 -5.987389 18 1 0 -3.512258 -0.110164 -4.678376 19 1 0 -3.428156 -0.064493 -2.203275 20 6 0 2.456853 0.178124 -2.931096 21 8 0 3.562760 -0.251041 -2.646304 22 1 0 2.330387 0.761070 -3.866076 23 1 0 3.395494 -0.014631 -0.479974 24 1 0 3.351195 0.035029 1.970513 25 1 0 1.187071 0.041407 3.211615 26 1 0 -0.948968 0.017539 1.957676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429465 0.000000 3 C 2.433738 1.368229 0.000000 4 C 2.806660 2.413337 1.422546 0.000000 5 C 2.458966 2.813256 2.436133 1.372240 0.000000 6 C 1.445329 2.485481 2.848272 2.440257 1.431435 7 C 2.471826 3.777187 4.270765 3.759423 2.515026 8 C 2.848514 4.277961 5.115253 4.911478 3.804985 9 C 2.447580 3.751585 4.880914 5.087884 4.286160 10 C 1.397755 2.458092 3.707667 4.204408 3.740559 11 H 2.146799 2.669566 4.033126 4.826232 4.604187 12 C 3.753218 4.918227 6.152025 6.480951 5.715070 13 C 4.882436 6.152394 7.315061 7.472330 6.537974 14 C 5.087170 6.479881 7.470920 7.354986 6.235786 15 C 4.278528 5.707791 6.531061 6.231280 5.027057 16 H 4.942675 6.356476 7.013716 6.503289 5.198191 17 H 6.150241 7.552427 8.512461 8.324766 7.149496 18 H 5.849292 7.052732 8.268617 8.503315 7.605861 19 H 4.070394 5.001580 6.326386 6.875203 6.292678 20 C 3.838369 5.009735 5.216054 4.348855 2.979105 21 O 4.455251 5.420785 5.338702 4.228934 2.922513 22 H 4.586833 5.836061 6.143610 5.332449 3.982659 23 H 3.439093 3.894444 3.417146 2.132991 1.081405 24 H 3.893362 3.390000 2.172049 1.086748 2.127988 25 H 3.423042 2.135471 1.086430 2.177463 3.410740 26 H 2.167367 1.087343 2.140244 3.409654 3.900515 6 7 8 9 10 6 C 0.000000 7 C 1.423355 0.000000 8 C 2.472023 1.422688 0.000000 9 C 2.856584 2.475234 1.443711 0.000000 10 C 2.456685 2.824999 2.451147 1.397894 0.000000 11 H 3.440386 3.913359 3.435882 2.146823 1.088379 12 C 4.285613 3.779346 2.484910 1.429111 2.460942 13 C 5.122898 4.273918 2.851820 2.435256 3.710870 14 C 4.916865 3.761889 2.445834 2.808100 4.205907 15 C 3.804673 2.513846 1.432402 2.454104 3.734594 16 H 4.180452 2.767236 2.185129 3.444926 4.625235 17 H 5.886031 4.640204 3.426968 3.894606 5.292352 18 H 6.184270 5.360092 3.937867 3.424389 4.594742 19 H 4.897753 4.639221 3.459153 2.166760 2.674914 20 C 2.528367 1.484269 2.495313 3.819253 4.302427 21 O 3.026346 2.418357 3.604731 4.863397 5.166283 22 H 3.414196 2.189612 2.687288 4.083804 4.817245 23 H 2.169181 2.747534 4.161119 4.932239 4.617358 24 H 3.422011 4.639510 5.882660 6.151982 5.291113 25 H 3.934519 5.357158 6.176506 5.847159 4.590955 26 H 3.460333 4.636509 4.888807 4.066582 2.670705 11 12 13 14 15 11 H 0.000000 12 C 2.674358 0.000000 13 C 4.038229 1.368606 0.000000 14 C 4.829260 2.412590 1.422144 0.000000 15 C 4.599124 2.806816 2.432851 1.372235 0.000000 16 H 5.563403 3.889588 3.405860 2.117979 1.083884 17 H 5.897159 3.390092 2.172765 1.086610 2.129257 18 H 4.737897 2.136472 1.086211 2.176642 3.407988 19 H 2.426023 1.087330 2.139521 3.408339 3.894005 20 C 5.389829 4.977593 5.170541 4.293463 2.923449 21 O 6.243503 6.080666 6.307855 5.405607 4.037333 22 H 5.877833 5.028686 4.970851 3.916507 2.628926 23 H 5.556884 6.344522 6.999320 6.485216 5.176892 24 H 5.893787 7.554309 8.515054 8.326445 7.147412 25 H 4.731605 7.051839 8.268213 8.501724 7.598834 26 H 2.419023 4.999879 6.325087 6.872602 6.283624 16 17 18 19 20 16 H 0.000000 17 H 2.428315 0.000000 18 H 4.287211 2.495582 0.000000 19 H 4.976683 4.299847 2.476951 0.000000 20 C 2.590927 4.921870 6.226266 5.934806 0.000000 21 O 3.574602 5.973490 7.362407 7.007423 1.219967 22 H 2.058150 4.375013 5.962833 6.050394 1.109057 23 H 5.120068 7.295729 8.084104 7.038072 2.631767 24 H 7.317126 9.263777 9.556976 7.961784 4.984585 25 H 8.098566 9.554334 9.184695 7.115657 6.274068 26 H 7.046666 7.958778 7.115050 4.844235 5.960327 21 22 23 24 25 21 O 0.000000 22 H 2.007724 0.000000 23 H 2.185601 3.633435 0.000000 24 H 4.630507 5.969502 2.451391 0.000000 25 H 6.328083 7.205470 4.302104 2.494755 0.000000 26 H 6.451702 6.724811 4.981719 4.300218 2.477014 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9684943 0.4433949 0.3048948 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7272460208 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000211 0.000509 0.000116 Rot= 1.000000 0.000153 0.000008 0.000238 Ang= 0.03 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) = -652.844523078 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001615 0.000005053 -0.000000106 2 6 0.000001390 -0.000003801 0.000000302 3 6 0.000000026 -0.000000462 0.000000001 4 6 0.000000631 -0.000000187 0.000000105 5 6 -0.000002431 -0.000010712 -0.000000960 6 6 0.000385256 -0.002735434 -0.000019156 7 6 -0.000244878 0.005479897 0.000878293 8 6 0.000003780 0.000000441 0.000001373 9 6 0.000000370 0.000004760 0.000002617 10 6 0.000000472 0.000001487 0.000000003 11 1 0.000000431 0.000000773 -0.000000071 12 6 0.000000170 -0.000005540 0.000000333 13 6 -0.000000426 0.000001931 -0.000000073 14 6 0.000003562 -0.000001562 -0.000000870 15 6 -0.000002819 -0.000010980 -0.000003022 16 1 0.000001463 0.000000718 -0.000000036 17 1 -0.000001127 0.000002389 0.000000060 18 1 -0.000000290 0.000000746 -0.000000130 19 1 -0.000000378 0.000001976 -0.000000605 20 6 -0.000798456 -0.005636557 -0.002579417 21 8 0.000655213 0.002890907 0.001727466 22 1 -0.000002259 0.000003717 -0.000005984 23 1 0.000000986 0.000006353 -0.000000350 24 1 -0.000000085 0.000000342 -0.000000154 25 1 0.000000507 0.000002294 0.000000103 26 1 0.000000506 0.000001451 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.005636557 RMS 0.001070137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003649932 RMS 0.000405589 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 7 out of 61 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= -7.00D-07 DEPred=-7.66D-07 R= 9.14D-01 Trust test= 9.14D-01 RLast= 1.12D-02 DXMaxT set to 5.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00968 0.01533 0.01661 0.01699 0.01791 Eigenvalues --- 0.01840 0.01914 0.01934 0.01956 0.01993 Eigenvalues --- 0.02053 0.02084 0.02112 0.02129 0.02158 Eigenvalues --- 0.02180 0.02220 0.02237 0.02304 0.02522 Eigenvalues --- 0.02658 0.04611 0.14596 0.15286 0.15911 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16026 0.16600 0.20589 0.21779 0.22102 Eigenvalues --- 0.22588 0.22717 0.23359 0.23606 0.24548 Eigenvalues --- 0.25110 0.26550 0.31564 0.33449 0.34989 Eigenvalues --- 0.35017 0.35127 0.35127 0.35182 0.35209 Eigenvalues --- 0.35229 0.35269 0.35616 0.36014 0.37119 Eigenvalues --- 0.38037 0.38952 0.39806 0.40212 0.40370 Eigenvalues --- 0.41590 0.41734 0.44703 0.45699 0.48129 Eigenvalues --- 0.48690 0.49289 0.50290 0.51134 0.71613 Eigenvalues --- 0.863651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.30951851D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91134 0.08866 Iteration 1 RMS(Cart)= 0.00023109 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70130 0.00000 0.00000 0.00000 0.00000 2.70130 R2 2.73128 -0.00000 0.00000 0.00001 0.00001 2.73129 R3 2.64137 0.00003 -0.00000 0.00001 0.00000 2.64138 R4 2.58558 0.00000 -0.00000 0.00000 0.00000 2.58558 R5 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R6 2.68822 0.00001 -0.00000 0.00000 0.00000 2.68822 R7 2.05306 0.00000 0.00000 0.00000 0.00000 2.05306 R8 2.59316 0.00000 0.00000 -0.00000 0.00000 2.59316 R9 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 R10 2.70502 -0.00001 -0.00001 0.00000 -0.00001 2.70501 R11 2.04356 0.00000 -0.00000 0.00000 0.00000 2.04356 R12 2.68975 -0.00003 0.00001 -0.00003 -0.00002 2.68973 R13 2.68849 -0.00003 0.00001 -0.00003 -0.00002 2.68847 R14 2.80486 0.00000 -0.00000 0.00003 0.00003 2.80489 R15 2.72822 -0.00000 -0.00000 -0.00000 -0.00001 2.72821 R16 2.70685 -0.00000 0.00001 -0.00000 0.00001 2.70685 R17 2.64164 0.00003 0.00000 0.00000 0.00000 2.64164 R18 2.70063 0.00000 0.00000 0.00000 0.00000 2.70063 R19 2.05674 -0.00000 0.00000 -0.00000 -0.00000 2.05674 R20 2.58629 0.00001 0.00000 0.00000 0.00001 2.58630 R21 2.05476 -0.00000 -0.00000 0.00000 -0.00000 2.05476 R22 2.68746 0.00001 -0.00000 0.00001 0.00001 2.68747 R23 2.05264 0.00000 -0.00000 0.00000 0.00000 2.05264 R24 2.59315 -0.00000 0.00000 -0.00001 -0.00001 2.59314 R25 2.05339 -0.00000 0.00000 -0.00000 -0.00000 2.05339 R26 2.04824 0.00000 -0.00001 0.00001 0.00001 2.04825 R27 2.30540 -0.00002 0.00001 -0.00004 -0.00003 2.30537 R28 2.09581 0.00001 0.00001 0.00002 0.00002 2.09584 A1 2.08860 -0.00001 0.00001 -0.00001 -0.00001 2.08859 A2 2.10805 0.00002 -0.00001 0.00001 0.00000 2.10806 A3 2.08652 -0.00001 0.00000 0.00000 0.00000 2.08653 A4 2.10976 -0.00000 -0.00000 0.00000 0.00000 2.10977 A5 2.06400 0.00000 0.00000 -0.00000 -0.00000 2.06400 A6 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A7 2.08910 0.00000 -0.00001 0.00001 -0.00000 2.08910 A8 2.10272 -0.00000 0.00000 -0.00000 0.00000 2.10272 A9 2.09136 -0.00000 0.00000 -0.00001 -0.00000 2.09136 A10 2.11702 -0.00000 0.00001 -0.00001 0.00000 2.11702 A11 2.08218 0.00000 -0.00000 0.00000 -0.00000 2.08218 A12 2.08397 0.00000 -0.00000 0.00000 0.00000 2.08397 A13 2.11169 -0.00001 0.00000 -0.00000 0.00000 2.11169 A14 2.09955 0.00001 0.00001 -0.00001 0.00000 2.09955 A15 2.07177 0.00001 -0.00001 0.00001 0.00000 2.07177 A16 2.05019 0.00002 -0.00001 0.00001 0.00000 2.05020 A17 2.07702 -0.00006 0.00000 -0.00002 -0.00002 2.07700 A18 2.15588 0.00004 0.00000 0.00001 0.00001 2.15589 A19 2.10467 0.00011 -0.00001 0.00003 0.00002 2.10469 A20 2.10839 -0.00001 0.00003 -0.00003 -0.00000 2.10839 A21 2.06399 -0.00000 -0.00003 0.00000 -0.00002 2.06397 A22 2.08444 -0.00006 0.00001 -0.00000 0.00001 2.08445 A23 2.15374 0.00004 -0.00001 -0.00002 -0.00003 2.15371 A24 2.04444 0.00002 -0.00000 0.00003 0.00002 2.04447 A25 2.08059 -0.00000 -0.00000 -0.00001 -0.00001 2.08058 A26 2.09017 -0.00001 -0.00000 -0.00002 -0.00002 2.09016 A27 2.11242 0.00001 0.00000 0.00003 0.00003 2.11245 A28 2.13292 0.00001 0.00000 -0.00000 -0.00000 2.13292 A29 2.07521 -0.00001 -0.00000 0.00000 -0.00000 2.07521 A30 2.07505 -0.00001 0.00000 -0.00000 0.00000 2.07505 A31 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A32 2.06356 0.00000 0.00000 0.00001 0.00001 2.06358 A33 2.10766 -0.00000 -0.00000 -0.00001 -0.00001 2.10765 A34 2.08808 0.00000 -0.00000 0.00001 0.00001 2.08809 A35 2.10413 -0.00000 0.00000 -0.00001 -0.00001 2.10412 A36 2.09091 -0.00000 -0.00000 -0.00001 -0.00001 2.09090 A37 2.11275 -0.00000 -0.00000 -0.00001 -0.00001 2.11274 A38 2.08411 -0.00000 -0.00000 -0.00000 -0.00001 2.08410 A39 2.08624 0.00000 0.00000 0.00002 0.00002 2.08626 A40 2.11857 -0.00001 -0.00000 -0.00001 -0.00001 2.11856 A41 2.09278 0.00000 -0.00001 -0.00001 -0.00002 2.09276 A42 2.07151 0.00001 0.00000 0.00002 0.00003 2.07154 A43 2.20884 -0.00001 0.00004 -0.00006 -0.00003 2.20882 A44 1.99709 0.00001 -0.00002 0.00001 -0.00001 1.99707 A45 2.07725 0.00001 -0.00002 0.00005 0.00004 2.07729 D1 -0.00063 -0.00002 0.00001 0.00001 0.00002 -0.00060 D2 3.13988 0.00000 -0.00001 -0.00004 -0.00005 3.13984 D3 -3.13741 -0.00009 0.00003 -0.00000 0.00003 -3.13739 D4 0.00310 -0.00006 0.00001 -0.00005 -0.00004 0.00306 D5 0.00252 0.00004 -0.00003 0.00001 -0.00002 0.00250 D6 -3.12498 0.00009 0.00006 0.00003 0.00009 -3.12489 D7 3.13937 0.00010 -0.00005 0.00003 -0.00002 3.13934 D8 0.01186 0.00016 0.00004 0.00004 0.00008 0.01195 D9 -3.14111 0.00018 0.00007 0.00005 0.00012 -3.14098 D10 -0.00289 0.00003 0.00003 0.00004 0.00007 -0.00282 D11 0.00529 0.00012 0.00009 0.00003 0.00013 0.00542 D12 -3.13968 -0.00003 0.00005 0.00002 0.00007 -3.13961 D13 0.00018 -0.00001 0.00001 -0.00003 -0.00002 0.00015 D14 -3.14056 0.00001 -0.00001 -0.00007 -0.00008 -3.14064 D15 -3.14031 -0.00003 0.00002 0.00002 0.00005 -3.14026 D16 0.00214 -0.00002 0.00000 -0.00001 -0.00001 0.00213 D17 -0.00179 0.00002 -0.00000 0.00002 0.00002 -0.00177 D18 -3.13744 0.00000 -0.00002 -0.00002 -0.00004 -3.13748 D19 3.13896 0.00000 0.00002 0.00006 0.00007 3.13903 D20 0.00331 -0.00001 0.00000 0.00001 0.00002 0.00333 D21 0.00383 -0.00000 -0.00002 0.00000 -0.00001 0.00382 D22 -3.11692 -0.00004 -0.00003 -0.00016 -0.00019 -3.11711 D23 3.13948 0.00001 -0.00000 0.00005 0.00004 3.13952 D24 0.01873 -0.00002 -0.00002 -0.00012 -0.00013 0.01859 D25 -0.00413 -0.00003 0.00003 -0.00002 0.00001 -0.00412 D26 3.12268 -0.00009 -0.00006 -0.00004 -0.00010 3.12258 D27 3.11695 0.00001 0.00005 0.00014 0.00019 3.11713 D28 -0.03943 -0.00005 -0.00005 0.00012 0.00008 -0.03935 D29 -0.02009 -0.00043 -0.00020 -0.00011 -0.00031 -0.02040 D30 3.00066 0.00053 -0.00032 -0.00006 -0.00038 3.00028 D31 3.13650 -0.00037 -0.00011 -0.00009 -0.00020 3.13630 D32 -0.12594 0.00059 -0.00022 -0.00004 -0.00027 -0.12621 D33 0.01148 0.00043 0.00022 0.00011 0.00033 0.01181 D34 -3.09296 0.00037 0.00033 0.00001 0.00034 -3.09262 D35 -3.01228 -0.00050 0.00034 0.00006 0.00040 -3.01189 D36 0.16647 -0.00056 0.00045 -0.00004 0.00041 0.16687 D37 0.62832 -0.00365 0.00000 0.00000 -0.00000 0.62832 D38 -2.51789 -0.00047 0.00001 0.00003 0.00004 -2.51785 D39 -2.63137 -0.00270 -0.00011 0.00005 -0.00006 -2.63143 D40 0.50560 0.00047 -0.00010 0.00008 -0.00002 0.50558 D41 0.00556 -0.00015 -0.00009 -0.00003 -0.00012 0.00544 D42 -3.13362 -0.00010 -0.00006 -0.00004 -0.00010 -3.13372 D43 3.11230 -0.00010 -0.00020 0.00007 -0.00013 3.11217 D44 -0.02688 -0.00004 -0.00017 0.00006 -0.00011 -0.02700 D45 3.13543 0.00008 0.00004 0.00008 0.00012 3.13555 D46 0.02194 0.00005 0.00011 -0.00007 0.00004 0.02198 D47 0.03021 0.00003 0.00014 -0.00002 0.00013 0.03033 D48 -3.08329 -0.00000 0.00021 -0.00017 0.00005 -3.08324 D49 -0.01403 -0.00012 -0.00007 -0.00004 -0.00011 -0.01414 D50 3.13093 0.00003 -0.00003 -0.00003 -0.00006 3.13088 D51 3.12512 -0.00018 -0.00010 -0.00003 -0.00013 3.12499 D52 -0.01310 -0.00003 -0.00005 -0.00002 -0.00007 -0.01318 D53 0.00690 0.00002 0.00008 -0.00007 0.00001 0.00691 D54 -3.14131 -0.00000 0.00006 0.00002 0.00008 -3.14123 D55 -3.13224 0.00008 0.00011 -0.00008 0.00003 -3.13221 D56 0.00274 0.00006 0.00009 0.00002 0.00010 0.00284 D57 0.01109 0.00001 0.00004 0.00003 0.00008 0.01116 D58 3.13992 -0.00001 -0.00000 0.00005 0.00005 3.13998 D59 -3.12372 0.00003 0.00006 -0.00006 0.00000 -3.12372 D60 0.00511 0.00002 0.00002 -0.00004 -0.00002 0.00509 D61 -0.00819 -0.00002 -0.00007 0.00001 -0.00006 -0.00826 D62 3.11973 -0.00000 -0.00009 0.00008 -0.00001 3.11972 D63 -3.13712 -0.00000 -0.00003 -0.00001 -0.00004 -3.13716 D64 -0.00920 0.00001 -0.00005 0.00006 0.00001 -0.00919 D65 -0.01322 0.00000 -0.00003 -0.00001 -0.00004 -0.01326 D66 3.10061 0.00003 -0.00010 0.00014 0.00004 3.10065 D67 -3.14112 -0.00001 -0.00001 -0.00009 -0.00009 -3.14122 D68 -0.02730 0.00002 -0.00008 0.00006 -0.00001 -0.02731 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.611115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4295 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4453 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3978 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3682 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4225 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3722 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4314 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0814 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4234 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4227 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4843 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4437 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4324 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3979 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4291 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3686 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4221 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3722 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0839 -DE/DX = 0.0 ! ! R27 R(20,21) 1.22 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1091 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6679 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.7826 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5489 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8804 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2587 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8609 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6969 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.4767 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.8263 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2962 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3003 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.4026 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9907 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.2952 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.7035 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.4674 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0047 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.5226 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.5887 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 120.802 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.258 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4297 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 123.4 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.138 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.2091 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.7582 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.0325 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2075 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9007 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8915 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0054 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2335 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.76 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.638 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.5575 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.8005 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.0519 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4105 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.533 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.3849 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.9074 -DE/DX = 0.0 ! ! A42 A(14,15,16) 118.6887 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.5574 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.4246 -DE/DX = 0.0 ! ! A45 A(21,20,22) 119.0175 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0359 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9021 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.7604 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.1776 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) 0.1445 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.0483 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) 179.8724 -DE/DX = 0.0001 ! ! D8 D(10,1,6,7) 0.6797 -DE/DX = 0.0002 ! ! D9 D(2,1,10,9) -179.9722 -DE/DX = 0.0002 ! ! D10 D(2,1,10,11) -0.1655 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.303 -DE/DX = 0.0001 ! ! D12 D(6,1,10,11) -179.8903 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0102 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9409 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.9263 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.1227 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1023 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.7619 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.849 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.1895 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2196 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.5863 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8788 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.0729 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.2366 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 178.9165 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) 178.5879 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -2.2589 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) -1.1508 -DE/DX = -0.0004 ! ! D30 D(1,6,7,20) 171.925 -DE/DX = 0.0005 ! ! D31 D(5,6,7,8) 179.7083 -DE/DX = -0.0004 ! ! D32 D(5,6,7,20) -7.2159 -DE/DX = 0.0006 ! ! D33 D(6,7,8,9) 0.6575 -DE/DX = 0.0004 ! ! D34 D(6,7,8,15) -177.2134 -DE/DX = 0.0004 ! ! D35 D(20,7,8,9) -172.5911 -DE/DX = -0.0005 ! ! D36 D(20,7,8,15) 9.538 -DE/DX = -0.0006 ! ! D37 D(6,7,20,21) 36.0 -DE/DX = -0.0036 ! ! D38 D(6,7,20,22) -144.2646 -DE/DX = -0.0005 ! ! D39 D(8,7,20,21) -150.7663 -DE/DX = -0.0027 ! ! D40 D(8,7,20,22) 28.969 -DE/DX = 0.0005 ! ! D41 D(7,8,9,10) 0.3188 -DE/DX = -0.0002 ! ! D42 D(7,8,9,12) -179.5431 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) 178.3215 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) -1.5404 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.6471 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) 1.257 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) 1.7308 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -176.6593 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.804 -DE/DX = -0.0001 ! ! D50 D(8,9,10,11) 179.3893 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.056 -DE/DX = -0.0002 ! ! D52 D(12,9,10,11) -0.7507 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.3953 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.9839 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.464 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) 0.1569 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) 0.6353 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9043 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -178.976 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.293 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.4693 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 178.7474 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.7439 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.5272 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.7574 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 177.6518 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.9732 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00727945 RMS(Int)= 0.00575528 Iteration 2 RMS(Cart)= 0.00016716 RMS(Int)= 0.00575333 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00575333 Iteration 1 RMS(Cart)= 0.00312052 RMS(Int)= 0.00244920 Iteration 2 RMS(Cart)= 0.00133334 RMS(Int)= 0.00273216 Iteration 3 RMS(Cart)= 0.00056862 RMS(Int)= 0.00299660 Iteration 4 RMS(Cart)= 0.00024231 RMS(Int)= 0.00312831 Iteration 5 RMS(Cart)= 0.00010322 RMS(Int)= 0.00318734 Iteration 6 RMS(Cart)= 0.00004397 RMS(Int)= 0.00321298 Iteration 7 RMS(Cart)= 0.00001873 RMS(Int)= 0.00322399 Iteration 8 RMS(Cart)= 0.00000798 RMS(Int)= 0.00322869 Iteration 9 RMS(Cart)= 0.00000340 RMS(Int)= 0.00323070 Iteration 10 RMS(Cart)= 0.00000145 RMS(Int)= 0.00323155 Iteration 11 RMS(Cart)= 0.00000062 RMS(Int)= 0.00323192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009521 -0.006476 0.005892 2 6 0 0.002516 0.014161 1.435168 3 6 0 1.182494 0.034476 2.127323 4 6 0 2.415471 0.035521 1.417991 5 6 0 2.448762 0.013756 0.046340 6 6 0 1.240124 -0.006061 -0.720488 7 6 0 1.213748 -0.009276 -2.144035 8 6 0 -0.026752 -0.022878 -2.841354 9 6 0 -1.262653 -0.033961 -2.095095 10 6 0 -1.216228 -0.019106 -0.698501 11 1 0 -2.151007 -0.016535 -0.141053 12 6 0 -2.511043 -0.060767 -2.790224 13 6 0 -2.556157 -0.083514 -4.157840 14 6 0 -1.343942 -0.094116 -4.901274 15 6 0 -0.125993 -0.072826 -4.269515 16 1 0 0.773547 -0.121673 -4.872224 17 1 0 -1.383854 -0.132755 -5.986463 18 1 0 -3.509101 -0.105053 -4.678695 19 1 0 -3.426429 -0.068156 -2.203453 20 6 0 2.458364 0.189854 -2.927879 21 8 0 3.550340 -0.300877 -2.692242 22 1 0 2.323630 0.777861 -3.858545 23 1 0 3.395441 -0.008816 -0.475895 24 1 0 3.349011 0.047957 1.974201 25 1 0 1.183982 0.049493 3.213649 26 1 0 -0.950863 0.015185 1.958027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429477 0.000000 3 C 2.433731 1.368151 0.000000 4 C 2.806487 2.413110 1.422458 0.000000 5 C 2.458698 2.812999 2.436053 1.372227 0.000000 6 C 1.445420 2.485747 2.848683 2.440545 1.431511 7 C 2.473576 3.778668 4.271697 3.759545 2.514664 8 C 2.847345 4.276783 5.114032 4.910181 3.803720 9 C 2.446475 3.750430 4.879779 5.086767 4.285163 10 C 1.397308 2.457436 3.707023 4.203779 3.740055 11 H 2.146546 2.668910 4.032414 4.825562 4.603684 12 C 3.752176 4.917066 6.150899 6.479883 5.714133 13 C 4.881388 6.151267 7.314007 7.471354 6.537109 14 C 5.086122 6.478825 7.469980 7.354121 6.234992 15 C 4.277508 5.706794 6.530176 6.230450 5.026277 16 H 4.941910 6.355795 7.013222 6.502878 5.197783 17 H 6.149232 7.551438 8.511618 8.324009 7.148785 18 H 5.848259 7.051595 8.267552 8.502346 7.605011 19 H 4.069431 5.000401 6.325214 6.874111 6.291752 20 C 3.838751 5.009814 5.216039 4.348821 2.979443 21 O 4.476517 5.451772 5.380276 4.277278 2.968552 22 H 4.581773 5.830455 6.138846 5.329290 3.980909 23 H 3.438878 3.894179 3.416981 2.132865 1.081407 24 H 3.893192 3.389798 2.171964 1.086749 2.127973 25 H 3.423053 2.135440 1.086430 2.177418 3.410688 26 H 2.167355 1.087343 2.140150 3.409436 3.900256 6 7 8 9 10 6 C 0.000000 7 C 1.423795 0.000000 8 C 2.470492 1.423123 0.000000 9 C 2.855559 2.477008 1.443772 0.000000 10 C 2.456485 2.827445 2.450854 1.397444 0.000000 11 H 3.440295 3.915810 3.435713 2.146568 1.088379 12 C 4.284630 3.780778 2.485106 1.429126 2.460404 13 C 5.121829 4.274705 2.852140 2.435267 3.710334 14 C 4.915702 3.761827 2.446086 2.808001 4.205382 15 C 3.803463 2.513287 1.432476 2.453898 3.734118 16 H 4.179470 2.765759 2.185102 3.444742 4.624898 17 H 5.884879 4.639724 3.427172 3.894509 5.291838 18 H 6.183231 5.360875 3.938189 3.424408 4.594191 19 H 4.896913 4.640931 3.459302 2.166757 2.674374 20 C 2.528847 1.484295 2.495704 3.819633 4.303070 21 O 3.051528 2.417689 3.590975 4.857235 5.174414 22 H 3.411146 2.188827 2.683310 4.078019 4.811613 23 H 2.169152 2.746356 4.160167 4.931559 4.617049 24 H 3.422232 4.639234 5.881358 6.150880 5.290486 25 H 3.934930 5.358089 6.175288 5.846003 4.590276 26 H 3.460538 4.638217 4.887688 4.065394 2.669970 11 12 13 14 15 11 H 0.000000 12 C 2.673890 0.000000 13 C 4.037723 1.368549 0.000000 14 C 4.828775 2.412420 1.422066 0.000000 15 C 4.598701 2.806584 2.432752 1.372215 0.000000 16 H 5.563096 3.889340 3.405690 2.117868 1.083888 17 H 5.896681 3.389938 2.172690 1.086610 2.129253 18 H 4.737346 2.136446 1.086212 2.176597 3.407916 19 H 2.425460 1.087330 2.139447 3.408176 3.893779 20 C 5.390297 4.977626 5.170392 4.293304 2.923677 21 O 6.252581 6.066928 6.283671 5.373692 4.006896 22 H 5.871387 5.021819 4.964258 3.911357 2.625493 23 H 5.556551 6.343923 6.998843 6.484828 5.176499 24 H 5.893103 7.553264 8.514119 8.325632 7.146624 25 H 4.730807 7.050664 8.267114 8.500765 7.597944 26 H 2.418159 4.998582 6.323807 6.871424 6.282551 16 17 18 19 20 16 H 0.000000 17 H 2.428174 0.000000 18 H 4.287051 2.495536 0.000000 19 H 4.976444 4.299704 2.476896 0.000000 20 C 2.591550 4.921550 6.225991 5.934825 0.000000 21 O 3.534828 5.935185 7.336214 6.997741 1.220144 22 H 2.058996 4.370663 5.955916 6.043033 1.109073 23 H 5.120036 7.295435 8.083655 7.037463 2.632453 24 H 7.316784 9.263091 9.556053 7.960708 4.984354 25 H 8.098092 9.553484 9.183572 7.114403 6.273924 26 H 7.045896 7.957656 7.113727 4.842860 5.960320 21 22 23 24 25 21 O 0.000000 22 H 2.007176 0.000000 23 H 2.240868 3.634550 0.000000 24 H 4.683793 5.967000 2.451194 0.000000 25 H 6.371967 7.200364 4.301940 2.494712 0.000000 26 H 6.479639 6.718369 4.981457 4.300030 2.476959 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9645078 0.4439261 0.3049096 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4891575414 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002358 0.000004 -0.002905 Rot= 0.999999 0.000676 -0.000416 0.001351 Ang= 0.18 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) = -652.843470175 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117108 -0.000208388 0.000064154 2 6 0.000107575 -0.000010228 0.000053284 3 6 -0.000128105 0.000070283 -0.000017179 4 6 0.000491062 -0.000011505 -0.000207470 5 6 -0.000294004 -0.000062131 -0.000303354 6 6 0.000606708 -0.003356808 -0.000336396 7 6 -0.001630246 0.009696300 0.003688605 8 6 0.000477415 -0.000291457 -0.000442267 9 6 0.000122376 -0.000233305 -0.000149550 10 6 -0.000193990 0.000189247 0.000176385 11 1 0.000011036 0.000012178 0.000002488 12 6 0.000050875 -0.000021999 -0.000009955 13 6 0.000004442 0.000036823 -0.000037263 14 6 0.000002178 -0.000001005 -0.000109313 15 6 0.000029162 -0.000008677 0.000046658 16 1 0.000074046 -0.000050423 -0.000034311 17 1 0.000000513 0.000013999 -0.000001086 18 1 -0.000002491 -0.000007055 -0.000000848 19 1 0.000017825 -0.000041082 0.000016387 20 6 -0.002096842 -0.014516910 -0.008504052 21 8 0.001111380 0.005979582 0.004738090 22 1 0.000681308 0.002920356 0.001630890 23 1 0.000410248 -0.000041220 -0.000230062 24 1 -0.000002118 -0.000019114 -0.000002576 25 1 0.000029302 -0.000000416 -0.000017609 26 1 0.000003237 -0.000037045 -0.000013648 ------------------------------------------------------------------- Cartesian Forces: Max 0.014516910 RMS 0.002486136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007889157 RMS 0.001019701 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00970 0.01533 0.01667 0.01700 0.01791 Eigenvalues --- 0.01841 0.01914 0.01934 0.01956 0.01993 Eigenvalues --- 0.02053 0.02084 0.02112 0.02129 0.02158 Eigenvalues --- 0.02180 0.02220 0.02237 0.02304 0.02522 Eigenvalues --- 0.02659 0.04623 0.14595 0.15285 0.15910 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16026 0.16595 0.20586 0.21779 0.22102 Eigenvalues --- 0.22585 0.22716 0.23346 0.23604 0.24538 Eigenvalues --- 0.25098 0.26546 0.31550 0.33448 0.34989 Eigenvalues --- 0.35017 0.35127 0.35127 0.35182 0.35209 Eigenvalues --- 0.35229 0.35269 0.35615 0.36014 0.37119 Eigenvalues --- 0.38032 0.38952 0.39802 0.40213 0.40370 Eigenvalues --- 0.41590 0.41733 0.44703 0.45699 0.48126 Eigenvalues --- 0.48690 0.49286 0.50290 0.51131 0.71510 Eigenvalues --- 0.863601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.67835317D-04 EMin= 9.69767485D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01371466 RMS(Int)= 0.00051582 Iteration 2 RMS(Cart)= 0.00050810 RMS(Int)= 0.00012669 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00012669 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70132 0.00007 0.00000 0.00032 0.00032 2.70163 R2 2.73145 -0.00056 0.00000 -0.00006 -0.00006 2.73139 R3 2.64053 0.00048 0.00000 0.00114 0.00114 2.64167 R4 2.58543 0.00031 0.00000 0.00015 0.00015 2.58558 R5 2.05478 -0.00001 0.00000 -0.00000 -0.00000 2.05478 R6 2.68806 0.00035 0.00000 0.00104 0.00104 2.68910 R7 2.05306 -0.00002 0.00000 -0.00000 -0.00000 2.05306 R8 2.59313 -0.00027 0.00000 -0.00080 -0.00080 2.59233 R9 2.05366 -0.00000 0.00000 -0.00007 -0.00007 2.05358 R10 2.70516 -0.00029 0.00000 0.00005 0.00005 2.70521 R11 2.04356 0.00047 0.00000 0.00088 0.00088 2.04444 R12 2.69058 -0.00160 0.00000 -0.00398 -0.00398 2.68661 R13 2.68931 -0.00072 0.00000 -0.00446 -0.00446 2.68485 R14 2.80491 0.00012 0.00000 0.00333 0.00333 2.80824 R15 2.72833 0.00003 0.00000 -0.00078 -0.00078 2.72756 R16 2.70699 -0.00004 0.00000 -0.00077 -0.00077 2.70622 R17 2.64079 0.00078 0.00000 0.00152 0.00152 2.64230 R18 2.70066 -0.00001 0.00000 -0.00013 -0.00013 2.70052 R19 2.05674 -0.00001 0.00000 -0.00005 -0.00005 2.05669 R20 2.58618 0.00018 0.00000 0.00061 0.00060 2.58679 R21 2.05476 -0.00001 0.00000 0.00001 0.00001 2.05477 R22 2.68732 0.00011 0.00000 0.00071 0.00071 2.68802 R23 2.05264 0.00000 0.00000 0.00006 0.00006 2.05270 R24 2.59311 0.00002 0.00000 -0.00017 -0.00017 2.59294 R25 2.05340 0.00000 0.00000 -0.00003 -0.00003 2.05336 R26 2.04825 0.00008 0.00000 0.00085 0.00085 2.04910 R27 2.30574 -0.00050 0.00000 -0.00205 -0.00205 2.30368 R28 2.09585 0.00010 0.00000 0.00198 0.00198 2.09783 A1 2.08884 -0.00045 0.00000 -0.00226 -0.00226 2.08659 A2 2.10765 0.00088 0.00000 0.00269 0.00269 2.11034 A3 2.08667 -0.00043 0.00000 -0.00042 -0.00042 2.08624 A4 2.10984 -0.00008 0.00000 0.00016 0.00016 2.10999 A5 2.06397 0.00003 0.00000 0.00012 0.00012 2.06409 A6 2.10938 0.00005 0.00000 -0.00028 -0.00028 2.10910 A7 2.08899 0.00019 0.00000 0.00135 0.00135 2.09034 A8 2.10278 -0.00007 0.00000 -0.00054 -0.00054 2.10224 A9 2.09142 -0.00013 0.00000 -0.00081 -0.00081 2.09061 A10 2.11703 -0.00027 0.00000 -0.00121 -0.00121 2.11582 A11 2.08217 0.00014 0.00000 0.00021 0.00021 2.08238 A12 2.08396 0.00013 0.00000 0.00100 0.00100 2.08496 A13 2.11202 -0.00019 0.00000 -0.00066 -0.00066 2.11136 A14 2.09935 0.00010 0.00000 -0.00070 -0.00070 2.09866 A15 2.07161 0.00009 0.00000 0.00136 0.00136 2.07297 A16 2.04964 0.00080 0.00000 0.00261 0.00261 2.05226 A17 2.07880 0.00019 0.00000 -0.00196 -0.00195 2.07685 A18 2.15467 -0.00099 0.00000 -0.00065 -0.00065 2.15402 A19 2.10143 0.00110 0.00000 0.00461 0.00460 2.10603 A20 2.10850 -0.00204 0.00000 -0.00365 -0.00367 2.10483 A21 2.06399 0.00113 0.00000 0.00026 0.00024 2.06423 A22 2.08631 -0.00077 0.00000 -0.00151 -0.00151 2.08479 A23 2.15225 0.00041 0.00000 -0.00243 -0.00243 2.14982 A24 2.04401 0.00036 0.00000 0.00399 0.00399 2.04800 A25 2.08065 0.00004 0.00000 -0.00052 -0.00053 2.08012 A26 2.09035 -0.00026 0.00000 -0.00262 -0.00262 2.08774 A27 2.11218 0.00022 0.00000 0.00314 0.00314 2.11533 A28 2.13245 -0.00014 0.00000 -0.00025 -0.00025 2.13220 A29 2.07545 0.00006 0.00000 0.00003 0.00003 2.07548 A30 2.07529 0.00008 0.00000 0.00022 0.00022 2.07550 A31 2.11201 0.00003 0.00000 -0.00020 -0.00020 2.11181 A32 2.06354 -0.00004 0.00000 0.00054 0.00054 2.06408 A33 2.10762 0.00001 0.00000 -0.00034 -0.00034 2.10728 A34 2.08800 0.00010 0.00000 0.00175 0.00175 2.08975 A35 2.10417 -0.00005 0.00000 -0.00090 -0.00090 2.10327 A36 2.09095 -0.00005 0.00000 -0.00085 -0.00085 2.09011 A37 2.11274 -0.00008 0.00000 -0.00123 -0.00123 2.11151 A38 2.08410 0.00004 0.00000 0.00008 0.00009 2.08418 A39 2.08627 0.00004 0.00000 0.00115 0.00115 2.08741 A40 2.11886 -0.00015 0.00000 -0.00163 -0.00163 2.11723 A41 2.09262 0.00006 0.00000 -0.00188 -0.00188 2.09073 A42 2.07135 0.00009 0.00000 0.00355 0.00355 2.07490 A43 2.20744 -0.00068 0.00000 -0.00203 -0.00290 2.20454 A44 1.99589 0.00082 0.00000 0.00162 0.00075 1.99664 A45 2.07603 0.00068 0.00000 0.00673 0.00586 2.08189 D1 0.00011 -0.00005 0.00000 -0.00112 -0.00112 -0.00101 D2 3.13972 0.00001 0.00000 -0.00041 -0.00041 3.13931 D3 -3.13485 -0.00015 0.00000 -0.00258 -0.00258 -3.13743 D4 0.00476 -0.00009 0.00000 -0.00187 -0.00187 0.00289 D5 0.00133 0.00012 0.00000 0.00288 0.00288 0.00422 D6 -3.12756 0.00012 0.00000 0.00210 0.00210 -3.12546 D7 3.13637 0.00022 0.00000 0.00434 0.00434 3.14071 D8 0.00748 0.00022 0.00000 0.00355 0.00355 0.01103 D9 3.13704 0.00032 0.00000 0.00184 0.00183 3.13888 D10 -0.00373 0.00005 0.00000 -0.00055 -0.00055 -0.00428 D11 0.00208 0.00022 0.00000 0.00038 0.00038 0.00246 D12 -3.13870 -0.00005 0.00000 -0.00200 -0.00200 -3.14070 D13 0.00032 -0.00004 0.00000 -0.00106 -0.00106 -0.00074 D14 -3.14095 0.00002 0.00000 0.00005 0.00005 -3.14090 D15 -3.13924 -0.00010 0.00000 -0.00179 -0.00179 -3.14103 D16 0.00267 -0.00004 0.00000 -0.00068 -0.00068 0.00199 D17 -0.00234 0.00006 0.00000 0.00144 0.00144 -0.00090 D18 -3.13763 0.00005 0.00000 0.00151 0.00151 -3.13612 D19 3.13894 -0.00000 0.00000 0.00033 0.00033 3.13927 D20 0.00365 -0.00001 0.00000 0.00041 0.00041 0.00405 D21 0.00389 0.00001 0.00000 0.00044 0.00044 0.00433 D22 -3.11618 -0.00003 0.00000 0.00043 0.00043 -3.11575 D23 3.13917 0.00002 0.00000 0.00036 0.00036 3.13953 D24 0.01911 -0.00002 0.00000 0.00035 0.00035 0.01946 D25 -0.00332 -0.00010 0.00000 -0.00256 -0.00257 -0.00589 D26 3.12497 -0.00009 0.00000 -0.00175 -0.00175 3.12322 D27 3.11708 -0.00006 0.00000 -0.00258 -0.00258 3.11450 D28 -0.03782 -0.00005 0.00000 -0.00176 -0.00176 -0.03958 D29 -0.00817 -0.00063 0.00000 -0.00458 -0.00459 -0.01276 D30 2.98497 0.00100 0.00000 0.00512 0.00512 2.99009 D31 -3.13625 -0.00065 0.00000 -0.00544 -0.00545 3.14149 D32 -0.14311 0.00099 0.00000 0.00426 0.00426 -0.13884 D33 -0.00042 0.00060 0.00000 0.00172 0.00173 0.00131 D34 -3.10315 0.00056 0.00000 0.00019 0.00020 -3.10295 D35 -2.99729 -0.00073 0.00000 -0.00740 -0.00742 -3.00470 D36 0.18317 -0.00077 0.00000 -0.00893 -0.00895 0.17422 D37 0.73303 -0.00789 0.00000 0.00000 0.00000 0.73304 D38 -2.50423 0.00242 0.00000 0.07910 0.07911 -2.42511 D39 -2.55389 -0.00628 0.00000 0.00987 0.00986 -2.54404 D40 0.49203 0.00403 0.00000 0.08897 0.08897 0.58100 D41 0.00984 -0.00016 0.00000 0.00222 0.00221 0.01205 D42 -3.13101 -0.00011 0.00000 0.00165 0.00165 -3.12936 D43 3.11495 -0.00012 0.00000 0.00352 0.00352 3.11847 D44 -0.02590 -0.00006 0.00000 0.00295 0.00295 -0.02295 D45 3.13322 0.00008 0.00000 -0.00027 -0.00028 3.13294 D46 0.02047 0.00006 0.00000 -0.00164 -0.00164 0.01883 D47 0.02961 0.00006 0.00000 -0.00166 -0.00166 0.02794 D48 -3.08313 0.00004 0.00000 -0.00303 -0.00303 -3.08616 D49 -0.01075 -0.00025 0.00000 -0.00328 -0.00328 -0.01403 D50 3.13002 0.00002 0.00000 -0.00089 -0.00089 3.12913 D51 3.13009 -0.00031 0.00000 -0.00271 -0.00271 3.12738 D52 -0.01232 -0.00004 0.00000 -0.00032 -0.00032 -0.01264 D53 0.00623 0.00002 0.00000 -0.00214 -0.00214 0.00409 D54 -3.14112 -0.00002 0.00000 -0.00195 -0.00195 3.14012 D55 -3.13460 0.00007 0.00000 -0.00272 -0.00272 -3.13732 D56 0.00123 0.00004 0.00000 -0.00253 -0.00253 -0.00129 D57 0.01102 0.00002 0.00000 -0.00014 -0.00014 0.01088 D58 3.14027 -0.00001 0.00000 0.00013 0.00013 3.14040 D59 -3.12467 0.00006 0.00000 -0.00034 -0.00034 -3.12501 D60 0.00459 0.00003 0.00000 -0.00008 -0.00008 0.00451 D61 -0.00772 -0.00003 0.00000 0.00149 0.00149 -0.00622 D62 3.11985 -0.00002 0.00000 0.00184 0.00184 3.12169 D63 -3.13707 0.00001 0.00000 0.00123 0.00123 -3.13584 D64 -0.00950 0.00002 0.00000 0.00157 0.00157 -0.00793 D65 -0.01334 -0.00002 0.00000 -0.00049 -0.00050 -0.01384 D66 3.09974 0.00001 0.00000 0.00077 0.00077 3.10051 D67 -3.14089 -0.00002 0.00000 -0.00083 -0.00083 3.14146 D68 -0.02781 0.00000 0.00000 0.00044 0.00044 -0.02737 Item Value Threshold Converged? Maximum Force 0.003458 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.108160 0.001800 NO RMS Displacement 0.013784 0.001200 NO Predicted change in Energy=-2.883861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012150 -0.002758 0.006080 2 6 0 0.005086 0.020397 1.435432 3 6 0 1.187563 0.037808 2.123548 4 6 0 2.419543 0.031973 1.411407 5 6 0 2.448233 0.008054 0.040113 6 6 0 1.236487 -0.006573 -0.721959 7 6 0 1.205456 -0.009621 -2.143308 8 6 0 -0.032065 -0.024530 -2.841079 9 6 0 -1.267463 -0.035020 -2.094773 10 6 0 -1.220048 -0.015561 -0.697466 11 1 0 -2.154297 -0.011699 -0.139190 12 6 0 -2.514062 -0.065218 -2.792826 13 6 0 -2.555589 -0.089204 -4.160854 14 6 0 -1.342407 -0.097555 -4.903453 15 6 0 -0.125891 -0.074587 -4.269193 16 1 0 0.777496 -0.120831 -4.867145 17 1 0 -1.381244 -0.135449 -5.988690 18 1 0 -3.507625 -0.113202 -4.683321 19 1 0 -3.431154 -0.074009 -2.208733 20 6 0 2.453475 0.179493 -2.927561 21 8 0 3.538805 -0.321846 -2.689195 22 1 0 2.341625 0.835097 -3.816405 23 1 0 3.393845 -0.020198 -0.484738 24 1 0 3.354360 0.040717 1.965463 25 1 0 1.192243 0.054713 3.209837 26 1 0 -0.946334 0.025029 1.961825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429644 0.000000 3 C 2.434056 1.368232 0.000000 4 C 2.808786 2.414604 1.423008 0.000000 5 C 2.460642 2.813545 2.435339 1.371802 0.000000 6 C 1.445389 2.484233 2.846274 2.439745 1.431536 7 C 2.470320 3.774808 4.267158 3.756559 2.512396 8 C 2.847312 4.276908 5.112621 4.908890 3.801868 9 C 2.447536 3.752972 4.881259 5.088398 4.285556 10 C 1.397913 2.459980 3.709119 4.206688 3.741774 11 H 2.147086 2.672715 4.036145 4.829728 4.606064 12 C 3.754643 4.922561 6.154948 6.482706 5.714480 13 C 4.882612 6.155282 7.315808 7.471059 6.534204 14 C 5.087444 6.481599 7.469794 7.351632 6.230486 15 C 4.277389 5.706920 6.527246 6.225737 5.020266 16 H 4.938198 6.351302 7.004506 6.491523 5.185475 17 H 6.150552 7.554058 8.511004 8.320783 7.143665 18 H 5.849875 7.056638 8.270494 8.502829 7.602486 19 H 4.074317 5.009651 6.333539 6.880937 6.295334 20 C 3.836506 5.005560 5.209253 4.341607 2.972627 21 O 4.469408 5.442137 5.368444 4.265310 2.957584 22 H 4.566580 5.805596 6.103324 5.289716 3.945642 23 H 3.441222 3.895175 3.416753 2.132452 1.081873 24 H 3.895441 3.391015 2.172558 1.086710 2.128170 25 H 3.423145 2.135188 1.086430 2.177414 3.409815 26 H 2.167581 1.087341 2.140055 3.410592 3.900814 6 7 8 9 10 6 C 0.000000 7 C 1.421691 0.000000 8 C 2.469861 1.420761 0.000000 9 C 2.855729 2.473525 1.443361 0.000000 10 C 2.456674 2.823751 2.450808 1.398246 0.000000 11 H 3.440503 3.912089 3.435730 2.147399 1.088351 12 C 4.284687 3.776212 2.482800 1.429056 2.463224 13 C 5.119831 4.268757 2.848538 2.435344 3.712701 14 C 4.913641 3.757358 2.444528 2.810376 4.208565 15 C 3.800470 2.509202 1.432069 2.456187 3.736027 16 H 4.172085 2.759493 2.183943 3.446050 4.624660 17 H 5.882820 4.636141 3.426375 3.896873 5.295036 18 H 6.181453 5.354954 3.934621 3.424183 4.596693 19 H 4.899175 4.637518 3.457762 2.167041 2.678868 20 C 2.525938 1.486058 2.495398 3.819022 4.301877 21 O 3.044681 2.416608 3.586443 4.851372 5.167928 22 H 3.391951 2.191730 2.706404 4.092265 4.810085 23 H 2.170404 2.745909 4.158030 4.931554 4.618797 24 H 3.421968 4.637060 5.880049 6.152438 5.293352 25 H 3.932523 5.353548 6.174041 5.847828 4.592505 26 H 3.459538 4.635032 4.889399 4.069731 2.673648 11 12 13 14 15 11 H 0.000000 12 C 2.678447 0.000000 13 C 4.042379 1.368869 0.000000 14 C 4.833708 2.414242 1.422439 0.000000 15 C 4.601664 2.807687 2.432156 1.372124 0.000000 16 H 5.564250 3.891046 3.407243 2.120342 1.084340 17 H 5.901658 3.391423 2.173064 1.086592 2.129855 18 H 4.742460 2.136222 1.086241 2.176436 3.407216 19 H 2.432541 1.087336 2.139538 3.409535 3.894901 20 C 5.389168 4.975385 5.165650 4.288313 2.918504 21 O 6.245809 6.059191 6.273878 5.364651 3.998441 22 H 5.869607 5.043409 4.995567 3.952671 2.668554 23 H 5.558899 6.342922 6.993881 6.477894 5.168521 24 H 5.897255 7.555853 8.513293 8.322305 7.141176 25 H 4.734947 7.055710 8.270070 8.501359 7.595399 26 H 2.423796 5.007257 6.331663 6.877786 6.285590 16 17 18 19 20 16 H 0.000000 17 H 2.432742 0.000000 18 H 4.289069 2.495192 0.000000 19 H 4.978160 4.300463 2.476080 0.000000 20 C 2.580908 4.916784 6.221180 5.933788 0.000000 21 O 3.522599 5.926912 7.326135 6.990894 1.219057 22 H 2.112902 4.418205 5.988702 6.061028 1.110121 23 H 5.104988 7.287540 8.078802 7.039578 2.625177 24 H 7.304167 9.258808 9.555986 7.967451 4.977202 25 H 8.089528 9.553632 9.187976 7.124133 6.266892 26 H 7.044692 7.964018 7.123011 4.855686 5.957236 21 22 23 24 25 21 O 0.000000 22 H 2.010561 0.000000 23 H 2.229717 3.597040 0.000000 24 H 4.672399 5.923400 2.451276 0.000000 25 H 6.359774 7.162273 4.301459 2.494677 0.000000 26 H 6.470609 6.697374 4.982456 4.300724 2.476273 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9669787 0.4439169 0.3052258 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7621330192 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002387 0.001787 -0.001452 Rot= 0.999999 0.000810 -0.000156 0.001005 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.843758515 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016205 -0.000014830 0.000002254 2 6 0.000008722 0.000002043 -0.000004130 3 6 -0.000005218 -0.000003701 -0.000005162 4 6 0.000015770 0.000008337 0.000000537 5 6 0.000008400 -0.000000285 -0.000009694 6 6 0.000557558 -0.003477165 -0.000046310 7 6 -0.000386290 0.006985206 0.001295641 8 6 0.000048536 -0.000071757 -0.000042520 9 6 -0.000007279 -0.000007100 0.000023452 10 6 -0.000003489 -0.000003168 -0.000006233 11 1 0.000000053 0.000001688 -0.000002353 12 6 -0.000007440 0.000007586 -0.000009261 13 6 -0.000008253 -0.000002949 0.000010341 14 6 0.000011270 0.000005393 -0.000004350 15 6 -0.000042031 0.000028723 0.000023625 16 1 -0.000002050 0.000011050 -0.000016996 17 1 0.000002563 -0.000005306 0.000000509 18 1 0.000000187 -0.000000218 0.000000706 19 1 -0.000000060 -0.000002169 0.000001362 20 6 -0.001204115 -0.006970367 -0.003831875 21 8 0.001005797 0.003511588 0.002568201 22 1 0.000016475 0.000002298 0.000059911 23 1 0.000009911 0.000006389 -0.000009324 24 1 -0.000001656 -0.000008828 0.000000127 25 1 -0.000001309 -0.000000846 0.000000427 26 1 0.000000152 -0.000001612 0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.006985206 RMS 0.001376087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004767438 RMS 0.000530398 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-04 DEPred=-2.88D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 9.6679D-01 3.6663D-01 Trust test= 1.00D+00 RLast= 1.22D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00964 0.01534 0.01668 0.01699 0.01793 Eigenvalues --- 0.01843 0.01913 0.01934 0.01956 0.01993 Eigenvalues --- 0.02053 0.02084 0.02112 0.02129 0.02158 Eigenvalues --- 0.02180 0.02221 0.02238 0.02304 0.02523 Eigenvalues --- 0.02664 0.04638 0.14596 0.15285 0.15909 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16026 0.16598 0.20578 0.21780 0.22100 Eigenvalues --- 0.22587 0.22715 0.23353 0.23606 0.24541 Eigenvalues --- 0.25099 0.26544 0.31534 0.33444 0.34986 Eigenvalues --- 0.35009 0.35126 0.35127 0.35182 0.35208 Eigenvalues --- 0.35229 0.35268 0.35615 0.36014 0.37120 Eigenvalues --- 0.38034 0.38952 0.39803 0.40213 0.40370 Eigenvalues --- 0.41590 0.41733 0.44704 0.45698 0.48125 Eigenvalues --- 0.48691 0.49288 0.50289 0.51130 0.71332 Eigenvalues --- 0.863621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.92038127D-07 EMin= 9.63739415D-03 Quartic linear search produced a step of 0.01468. Iteration 1 RMS(Cart)= 0.00158724 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70163 -0.00001 0.00000 -0.00001 -0.00000 2.70163 R2 2.73139 -0.00002 -0.00000 0.00002 0.00002 2.73141 R3 2.64167 0.00004 0.00002 -0.00002 -0.00000 2.64167 R4 2.58558 0.00001 0.00000 -0.00002 -0.00002 2.58556 R5 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R6 2.68910 0.00002 0.00002 0.00001 0.00003 2.68912 R7 2.05306 0.00000 -0.00000 0.00000 0.00000 2.05306 R8 2.59233 -0.00000 -0.00001 -0.00000 -0.00002 2.59231 R9 2.05358 -0.00000 -0.00000 -0.00001 -0.00001 2.05358 R10 2.70521 -0.00000 0.00000 0.00007 0.00007 2.70528 R11 2.04444 0.00001 0.00001 -0.00002 -0.00001 2.04444 R12 2.68661 -0.00011 -0.00006 -0.00007 -0.00013 2.68648 R13 2.68485 -0.00002 -0.00007 -0.00002 -0.00009 2.68476 R14 2.80824 0.00004 0.00005 0.00025 0.00030 2.80854 R15 2.72756 0.00003 -0.00001 0.00012 0.00011 2.72767 R16 2.70622 -0.00001 -0.00001 -0.00001 -0.00002 2.70619 R17 2.64230 0.00004 0.00002 -0.00005 -0.00002 2.64228 R18 2.70052 0.00001 -0.00000 0.00003 0.00003 2.70055 R19 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R20 2.58679 -0.00001 0.00001 -0.00003 -0.00003 2.58676 R21 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R22 2.68802 0.00001 0.00001 0.00002 0.00003 2.68805 R23 2.05270 -0.00000 0.00000 -0.00000 -0.00000 2.05270 R24 2.59294 -0.00000 -0.00000 -0.00002 -0.00002 2.59292 R25 2.05336 -0.00000 -0.00000 -0.00000 -0.00000 2.05336 R26 2.04910 0.00001 0.00001 0.00002 0.00004 2.04914 R27 2.30368 -0.00005 -0.00003 -0.00011 -0.00014 2.30355 R28 2.09783 -0.00005 0.00003 -0.00011 -0.00009 2.09774 A1 2.08659 -0.00003 -0.00003 0.00001 -0.00002 2.08657 A2 2.11034 0.00004 0.00004 0.00000 0.00004 2.11039 A3 2.08624 -0.00002 -0.00001 -0.00002 -0.00002 2.08622 A4 2.10999 -0.00000 0.00000 0.00001 0.00002 2.11001 A5 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 A6 2.10910 -0.00000 -0.00000 -0.00001 -0.00001 2.10909 A7 2.09034 0.00001 0.00002 0.00000 0.00002 2.09036 A8 2.10224 -0.00001 -0.00001 -0.00002 -0.00002 2.10222 A9 2.09061 -0.00001 -0.00001 0.00001 0.00000 2.09061 A10 2.11582 -0.00001 -0.00002 -0.00001 -0.00003 2.11580 A11 2.08238 0.00000 0.00000 -0.00000 0.00000 2.08239 A12 2.08496 0.00001 0.00001 0.00001 0.00002 2.08498 A13 2.11136 -0.00002 -0.00001 0.00001 0.00000 2.11137 A14 2.09866 0.00002 -0.00001 -0.00011 -0.00012 2.09854 A15 2.07297 0.00001 0.00002 0.00010 0.00012 2.07308 A16 2.05226 0.00005 0.00004 -0.00004 0.00000 2.05226 A17 2.07685 -0.00007 -0.00003 -0.00004 -0.00007 2.07678 A18 2.15402 0.00002 -0.00001 0.00008 0.00007 2.15409 A19 2.10603 0.00018 0.00007 0.00015 0.00022 2.10625 A20 2.10483 -0.00017 -0.00005 -0.00036 -0.00041 2.10442 A21 2.06423 0.00014 0.00000 0.00040 0.00041 2.06464 A22 2.08479 -0.00013 -0.00002 -0.00016 -0.00018 2.08461 A23 2.14982 0.00013 -0.00004 0.00030 0.00026 2.15008 A24 2.04800 -0.00000 0.00006 -0.00012 -0.00006 2.04794 A25 2.08012 0.00001 -0.00001 0.00005 0.00004 2.08016 A26 2.08774 -0.00000 -0.00004 0.00006 0.00002 2.08775 A27 2.11533 -0.00001 0.00005 -0.00011 -0.00006 2.11527 A28 2.13220 0.00002 -0.00000 0.00002 0.00002 2.13222 A29 2.07548 -0.00001 0.00000 0.00001 0.00001 2.07549 A30 2.07550 -0.00001 0.00000 -0.00003 -0.00003 2.07548 A31 2.11181 -0.00000 -0.00000 0.00002 0.00001 2.11182 A32 2.06408 -0.00000 0.00001 -0.00003 -0.00002 2.06405 A33 2.10728 0.00000 -0.00000 0.00002 0.00001 2.10729 A34 2.08975 0.00000 0.00003 -0.00005 -0.00002 2.08972 A35 2.10327 -0.00000 -0.00001 0.00003 0.00001 2.10328 A36 2.09011 -0.00000 -0.00001 0.00002 0.00001 2.09012 A37 2.11151 0.00001 -0.00002 0.00004 0.00002 2.11153 A38 2.08418 -0.00000 0.00000 0.00002 0.00002 2.08421 A39 2.08741 -0.00001 0.00002 -0.00006 -0.00004 2.08737 A40 2.11723 -0.00000 -0.00002 0.00008 0.00005 2.11728 A41 2.09073 0.00002 -0.00003 0.00012 0.00010 2.09083 A42 2.07490 -0.00001 0.00005 -0.00019 -0.00014 2.07476 A43 2.20454 -0.00005 -0.00004 -0.00031 -0.00037 2.20418 A44 1.99664 0.00006 0.00001 0.00021 0.00021 1.99684 A45 2.08189 0.00005 0.00009 0.00010 0.00017 2.08206 D1 -0.00101 -0.00004 -0.00002 0.00002 0.00001 -0.00101 D2 3.13931 0.00001 -0.00001 0.00005 0.00005 3.13936 D3 -3.13743 -0.00012 -0.00004 -0.00006 -0.00010 -3.13753 D4 0.00289 -0.00008 -0.00003 -0.00003 -0.00006 0.00283 D5 0.00422 0.00006 0.00004 -0.00014 -0.00010 0.00412 D6 -3.12546 0.00011 0.00003 -0.00038 -0.00035 -3.12581 D7 3.14071 0.00014 0.00006 -0.00006 0.00001 3.14071 D8 0.01103 0.00019 0.00005 -0.00029 -0.00024 0.01079 D9 3.13888 0.00023 0.00003 -0.00040 -0.00037 3.13851 D10 -0.00428 0.00005 -0.00001 -0.00015 -0.00016 -0.00444 D11 0.00246 0.00015 0.00001 -0.00048 -0.00048 0.00198 D12 -3.14070 -0.00004 -0.00003 -0.00023 -0.00026 -3.14097 D13 -0.00074 -0.00001 -0.00002 0.00013 0.00011 -0.00063 D14 -3.14090 0.00002 0.00000 0.00002 0.00002 -3.14088 D15 -3.14103 -0.00005 -0.00003 0.00010 0.00007 -3.14096 D16 0.00199 -0.00003 -0.00001 -0.00001 -0.00002 0.00197 D17 -0.00090 0.00003 0.00002 -0.00016 -0.00014 -0.00104 D18 -3.13612 0.00001 0.00002 -0.00003 -0.00001 -3.13612 D19 3.13927 0.00000 0.00000 -0.00005 -0.00005 3.13922 D20 0.00405 -0.00001 0.00001 0.00008 0.00009 0.00414 D21 0.00433 -0.00000 0.00001 0.00003 0.00004 0.00437 D22 -3.11575 -0.00004 0.00001 -0.00001 -0.00001 -3.11576 D23 3.13953 0.00001 0.00001 -0.00010 -0.00009 3.13944 D24 0.01946 -0.00003 0.00001 -0.00014 -0.00014 0.01932 D25 -0.00589 -0.00004 -0.00004 0.00011 0.00008 -0.00581 D26 3.12322 -0.00010 -0.00003 0.00036 0.00034 3.12355 D27 3.11450 0.00000 -0.00004 0.00016 0.00012 3.11462 D28 -0.03958 -0.00006 -0.00003 0.00040 0.00038 -0.03921 D29 -0.01276 -0.00054 -0.00007 0.00105 0.00099 -0.01177 D30 2.99009 0.00073 0.00008 0.00279 0.00286 2.99295 D31 3.14149 -0.00048 -0.00008 0.00080 0.00072 -3.14097 D32 -0.13884 0.00079 0.00006 0.00254 0.00260 -0.13625 D33 0.00131 0.00054 0.00003 -0.00105 -0.00102 0.00029 D34 -3.10295 0.00046 0.00000 -0.00178 -0.00177 -3.10473 D35 -3.00470 -0.00068 -0.00011 -0.00268 -0.00279 -3.00750 D36 0.17422 -0.00076 -0.00013 -0.00341 -0.00354 0.17068 D37 0.73304 -0.00477 0.00000 0.00000 -0.00000 0.73304 D38 -2.42511 -0.00059 0.00116 -0.00052 0.00064 -2.42447 D39 -2.54404 -0.00352 0.00014 0.00167 0.00182 -2.54222 D40 0.58100 0.00066 0.00131 0.00116 0.00246 0.58346 D41 0.01205 -0.00020 0.00003 0.00028 0.00031 0.01236 D42 -3.12936 -0.00012 0.00002 0.00017 0.00019 -3.12917 D43 3.11847 -0.00011 0.00005 0.00097 0.00103 3.11950 D44 -0.02295 -0.00004 0.00004 0.00086 0.00091 -0.02204 D45 3.13294 0.00011 -0.00000 -0.00004 -0.00004 3.13290 D46 0.01883 0.00007 -0.00002 -0.00042 -0.00045 0.01839 D47 0.02794 0.00002 -0.00002 -0.00075 -0.00078 0.02717 D48 -3.08616 -0.00002 -0.00004 -0.00114 -0.00118 -3.08734 D49 -0.01403 -0.00015 -0.00005 0.00049 0.00044 -0.01359 D50 3.12913 0.00004 -0.00001 0.00024 0.00023 3.12936 D51 3.12738 -0.00022 -0.00004 0.00060 0.00056 3.12794 D52 -0.01264 -0.00004 -0.00000 0.00035 0.00035 -0.01230 D53 0.00409 0.00003 -0.00003 -0.00037 -0.00040 0.00370 D54 3.14012 -0.00001 -0.00003 -0.00029 -0.00031 3.13981 D55 -3.13732 0.00010 -0.00004 -0.00048 -0.00052 -3.13784 D56 -0.00129 0.00007 -0.00004 -0.00040 -0.00043 -0.00173 D57 0.01088 0.00000 -0.00000 -0.00028 -0.00028 0.01060 D58 3.14040 -0.00001 0.00000 0.00000 0.00000 3.14040 D59 -3.12501 0.00004 -0.00001 -0.00036 -0.00037 -3.12538 D60 0.00451 0.00002 -0.00000 -0.00008 -0.00008 0.00443 D61 -0.00622 -0.00002 0.00002 0.00041 0.00043 -0.00580 D62 3.12169 -0.00000 0.00003 0.00050 0.00052 3.12221 D63 -3.13584 -0.00000 0.00002 0.00013 0.00015 -3.13569 D64 -0.00793 0.00001 0.00002 0.00022 0.00024 -0.00768 D65 -0.01384 0.00001 -0.00001 0.00013 0.00012 -0.01372 D66 3.10051 0.00005 0.00001 0.00051 0.00052 3.10103 D67 3.14146 -0.00001 -0.00001 0.00003 0.00002 3.14148 D68 -0.02737 0.00003 0.00001 0.00042 0.00043 -0.02695 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009952 0.001800 NO RMS Displacement 0.001588 0.001200 NO Predicted change in Energy=-4.104642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012189 -0.002947 0.006025 2 6 0 0.005112 0.020282 1.435373 3 6 0 1.187595 0.038415 2.123438 4 6 0 2.419579 0.033409 1.411269 5 6 0 2.448229 0.009419 0.039985 6 6 0 1.236433 -0.006070 -0.722061 7 6 0 1.205258 -0.009630 -2.143337 8 6 0 -0.032142 -0.024507 -2.841225 9 6 0 -1.267531 -0.035725 -2.094803 10 6 0 -1.220086 -0.016611 -0.697505 11 1 0 -2.154333 -0.013516 -0.139226 12 6 0 -2.514194 -0.066134 -2.792760 13 6 0 -2.555863 -0.089174 -4.160787 14 6 0 -1.342733 -0.095968 -4.903514 15 6 0 -0.126172 -0.072931 -4.269369 16 1 0 0.777115 -0.117479 -4.867637 17 1 0 -1.381622 -0.132621 -5.988789 18 1 0 -3.507937 -0.113338 -4.683176 19 1 0 -3.431211 -0.075777 -2.208560 20 6 0 2.454048 0.176604 -2.927351 21 8 0 3.538008 -0.327112 -2.688132 22 1 0 2.344230 0.832595 -3.816105 23 1 0 3.393898 -0.018188 -0.484791 24 1 0 3.354397 0.042730 1.965308 25 1 0 1.192280 0.055352 3.209729 26 1 0 -0.946285 0.024341 1.961816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429641 0.000000 3 C 2.434056 1.368221 0.000000 4 C 2.808830 2.414623 1.423023 0.000000 5 C 2.460683 2.813547 2.435327 1.371794 0.000000 6 C 1.445398 2.484224 2.846266 2.439773 1.431574 7 C 2.470218 3.774707 4.267082 3.756548 2.512416 8 C 2.847402 4.276995 5.112690 4.908971 3.801942 9 C 2.447538 3.752986 4.881261 5.088429 4.285584 10 C 1.397912 2.460008 3.709134 4.206732 3.741804 11 H 2.147089 2.672771 4.036190 4.829794 4.606106 12 C 3.754627 4.922549 6.154932 6.482738 5.714525 13 C 4.882626 6.155289 7.315822 7.471135 6.534305 14 C 5.087492 6.481642 7.469851 7.351749 6.230624 15 C 4.277486 5.707014 6.527356 6.225898 5.020443 16 H 4.938492 6.351606 7.004850 6.491927 5.185892 17 H 6.150607 7.554112 8.511073 8.320911 7.143812 18 H 5.849876 7.056629 8.270493 8.502897 7.602581 19 H 4.074238 5.009571 6.333453 6.880904 6.295318 20 C 3.836568 5.005506 5.208980 4.341119 2.972047 21 O 4.468497 5.441078 5.367426 4.264499 2.956940 22 H 4.567222 5.805975 6.103008 5.288650 3.944346 23 H 3.441302 3.895174 3.416700 2.132371 1.081870 24 H 3.895481 3.391024 2.172568 1.086706 2.128172 25 H 3.423136 2.135167 1.086432 2.177429 3.409808 26 H 2.167579 1.087343 2.140038 3.410604 3.900818 6 7 8 9 10 6 C 0.000000 7 C 1.421622 0.000000 8 C 2.469914 1.420714 0.000000 9 C 2.855720 2.473403 1.443419 0.000000 10 C 2.456664 2.823609 2.450879 1.398234 0.000000 11 H 3.440500 3.911946 3.435784 2.147369 1.088349 12 C 4.284695 3.776145 2.482875 1.429069 2.463182 13 C 5.119888 4.268778 2.848613 2.435353 3.712666 14 C 4.913728 3.757431 2.444543 2.810363 4.208545 15 C 3.800600 2.509328 1.432056 2.456181 3.736045 16 H 4.172432 2.759846 2.184007 3.446138 4.624823 17 H 5.882912 4.636225 3.426361 3.896862 5.295021 18 H 6.181504 5.354974 3.934695 3.424196 4.596651 19 H 4.899127 4.637400 3.457827 2.167039 2.678781 20 C 2.525720 1.486216 2.495797 3.819473 4.302186 21 O 3.043970 2.416468 3.586220 4.850789 5.167055 22 H 3.391708 2.191975 2.707796 4.094103 4.811566 23 H 2.170507 2.746087 4.158193 4.931670 4.618885 24 H 3.422003 4.637079 5.880129 6.152469 5.293390 25 H 3.932517 5.353476 6.174109 5.847822 4.592512 26 H 3.459534 4.634929 4.889504 4.069763 2.673693 11 12 13 14 15 11 H 0.000000 12 C 2.678342 0.000000 13 C 4.042265 1.368855 0.000000 14 C 4.833625 2.414227 1.422453 0.000000 15 C 4.601636 2.807681 2.432170 1.372112 0.000000 16 H 5.564356 3.891075 3.407224 2.120261 1.084359 17 H 5.901581 3.391422 2.173090 1.086591 2.129818 18 H 4.742330 2.136217 1.086241 2.176455 3.407229 19 H 2.432374 1.087338 2.139534 3.409534 3.894898 20 C 5.389523 4.975989 5.166354 4.288947 2.919044 21 O 6.244838 6.058730 6.273801 5.364977 3.998891 22 H 5.871321 5.045715 4.997937 3.954540 2.669890 23 H 5.558984 6.343073 6.994115 6.478182 5.168841 24 H 5.897315 7.555887 8.513378 8.322438 7.141353 25 H 4.734982 7.055678 8.270065 8.501405 7.595504 26 H 2.423879 5.007247 6.331659 6.877819 6.285676 16 17 18 19 20 16 H 0.000000 17 H 2.432562 0.000000 18 H 4.289023 2.495238 0.000000 19 H 4.978196 4.300486 2.476090 0.000000 20 C 2.581337 4.917356 6.221918 5.934361 0.000000 21 O 3.523736 5.927472 7.326066 6.990220 1.218984 22 H 2.112868 4.419748 5.991199 6.063420 1.110076 23 H 5.105561 7.287845 8.079036 7.039661 2.624378 24 H 7.304600 9.258957 9.556062 7.967415 4.976611 25 H 8.089874 9.553693 9.187951 7.124025 6.266618 26 H 7.044973 7.964062 7.122987 4.855608 5.957298 21 22 23 24 25 21 O 0.000000 22 H 2.010559 0.000000 23 H 2.229555 3.594898 0.000000 24 H 4.671723 5.921913 2.451174 0.000000 25 H 6.358732 7.161944 4.301396 2.494692 0.000000 26 H 6.469499 6.698144 4.982457 4.300722 2.476228 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9670980 0.4438915 0.3052342 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7651215251 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000177 0.000381 0.000049 Rot= 1.000000 0.000110 0.000004 0.000180 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.843758928 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001191 0.000001406 0.000004424 2 6 -0.000002964 -0.000001836 -0.000005002 3 6 0.000004981 0.000002220 -0.000001096 4 6 -0.000000476 0.000001015 0.000000651 5 6 -0.000003894 -0.000002588 -0.000003434 6 6 0.000525467 -0.003513339 -0.000004787 7 6 -0.000258647 0.006905532 0.001230766 8 6 0.000013911 0.000004381 -0.000009135 9 6 -0.000000685 -0.000000230 0.000010726 10 6 -0.000000909 -0.000002901 -0.000004199 11 1 -0.000000214 0.000000644 0.000000183 12 6 0.000000075 0.000000041 -0.000002626 13 6 -0.000001146 -0.000000135 0.000002549 14 6 0.000003959 0.000000200 0.000002292 15 6 -0.000010568 -0.000003021 -0.000007894 16 1 -0.000006541 -0.000003641 0.000000808 17 1 -0.000000010 -0.000000643 -0.000000045 18 1 0.000000381 0.000001147 0.000000085 19 1 0.000000330 -0.000000075 0.000000415 20 6 -0.001353320 -0.006842701 -0.003752852 21 8 0.001074612 0.003464231 0.002530632 22 1 0.000012706 -0.000008264 0.000008725 23 1 0.000002844 0.000001227 -0.000001426 24 1 0.000000568 -0.000001366 -0.000000026 25 1 0.000000394 -0.000001563 -0.000000556 26 1 0.000000335 0.000000258 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.006905532 RMS 0.001359613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004716730 RMS 0.000524223 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 8 out of 61 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= -4.14D-07 DEPred=-4.10D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.72D-03 DXMaxT set to 5.75D-01 ITU= 0 1 0 Eigenvalues --- 0.01011 0.01531 0.01650 0.01696 0.01793 Eigenvalues --- 0.01841 0.01915 0.01934 0.01955 0.01993 Eigenvalues --- 0.02054 0.02083 0.02109 0.02130 0.02158 Eigenvalues --- 0.02180 0.02222 0.02233 0.02304 0.02540 Eigenvalues --- 0.02663 0.04675 0.14614 0.15295 0.15898 Eigenvalues --- 0.15992 0.15998 0.16000 0.16001 0.16003 Eigenvalues --- 0.16029 0.16637 0.20472 0.21760 0.22081 Eigenvalues --- 0.22588 0.22701 0.23389 0.23607 0.24538 Eigenvalues --- 0.25035 0.26545 0.31443 0.33335 0.34991 Eigenvalues --- 0.35026 0.35127 0.35128 0.35182 0.35208 Eigenvalues --- 0.35229 0.35266 0.35604 0.36015 0.37102 Eigenvalues --- 0.37942 0.38940 0.39823 0.40214 0.40370 Eigenvalues --- 0.41591 0.41738 0.44689 0.45698 0.48134 Eigenvalues --- 0.48697 0.49293 0.50290 0.51143 0.68429 Eigenvalues --- 0.865481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.97384137D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98959 0.01041 Iteration 1 RMS(Cart)= 0.00009657 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70163 -0.00000 0.00000 -0.00001 -0.00001 2.70162 R2 2.73141 -0.00001 -0.00000 0.00000 0.00000 2.73141 R3 2.64167 0.00004 0.00000 -0.00000 -0.00000 2.64167 R4 2.58556 0.00001 0.00000 0.00000 0.00000 2.58557 R5 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R6 2.68912 0.00001 -0.00000 -0.00001 -0.00001 2.68912 R7 2.05306 -0.00000 -0.00000 -0.00000 -0.00000 2.05306 R8 2.59231 -0.00000 0.00000 -0.00000 -0.00000 2.59231 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.70528 -0.00001 -0.00000 -0.00000 -0.00000 2.70528 R11 2.04444 0.00000 0.00000 0.00000 0.00000 2.04444 R12 2.68648 -0.00005 0.00000 -0.00001 -0.00001 2.68647 R13 2.68476 -0.00003 0.00000 -0.00002 -0.00002 2.68474 R14 2.80854 -0.00001 -0.00000 0.00000 -0.00000 2.80854 R15 2.72767 0.00000 -0.00000 0.00002 0.00002 2.72769 R16 2.70619 0.00000 0.00000 0.00000 0.00000 2.70619 R17 2.64228 0.00003 0.00000 -0.00001 -0.00001 2.64227 R18 2.70055 -0.00000 -0.00000 0.00000 0.00000 2.70055 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.58676 0.00000 0.00000 -0.00000 -0.00000 2.58676 R21 2.05477 -0.00000 -0.00000 -0.00000 -0.00000 2.05477 R22 2.68805 0.00001 -0.00000 0.00000 0.00000 2.68805 R23 2.05270 -0.00000 0.00000 -0.00000 -0.00000 2.05270 R24 2.59292 -0.00000 0.00000 -0.00001 -0.00001 2.59291 R25 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R26 2.04914 -0.00001 -0.00000 -0.00000 -0.00000 2.04914 R27 2.30355 0.00002 0.00000 0.00002 0.00002 2.30357 R28 2.09774 -0.00001 0.00000 -0.00003 -0.00003 2.09771 A1 2.08657 -0.00001 0.00000 0.00000 0.00000 2.08657 A2 2.11039 0.00002 -0.00000 0.00001 0.00001 2.11039 A3 2.08622 -0.00001 0.00000 -0.00001 -0.00001 2.08621 A4 2.11001 -0.00000 -0.00000 -0.00000 -0.00000 2.11001 A5 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 A6 2.10909 0.00000 0.00000 -0.00000 -0.00000 2.10908 A7 2.09036 0.00001 -0.00000 0.00000 0.00000 2.09036 A8 2.10222 -0.00000 0.00000 -0.00000 -0.00000 2.10222 A9 2.09061 -0.00000 -0.00000 -0.00000 -0.00000 2.09061 A10 2.11580 -0.00000 0.00000 -0.00000 -0.00000 2.11580 A11 2.08239 0.00000 -0.00000 0.00000 0.00000 2.08239 A12 2.08498 0.00000 -0.00000 -0.00000 -0.00000 2.08498 A13 2.11137 -0.00002 -0.00000 0.00000 0.00000 2.11137 A14 2.09854 0.00001 0.00000 -0.00002 -0.00001 2.09853 A15 2.07308 0.00001 -0.00000 0.00001 0.00001 2.07310 A16 2.05226 0.00003 -0.00000 -0.00000 -0.00000 2.05226 A17 2.07678 -0.00007 0.00000 0.00000 0.00000 2.07678 A18 2.15409 0.00005 -0.00000 0.00000 0.00000 2.15409 A19 2.10625 0.00015 -0.00000 0.00003 0.00002 2.10627 A20 2.10442 -0.00003 0.00000 -0.00005 -0.00004 2.10438 A21 2.06464 0.00003 -0.00000 0.00003 0.00003 2.06467 A22 2.08461 -0.00010 0.00000 -0.00003 -0.00003 2.08458 A23 2.15008 0.00009 -0.00000 0.00004 0.00004 2.15012 A24 2.04794 0.00001 0.00000 -0.00001 -0.00001 2.04793 A25 2.08016 0.00000 -0.00000 0.00002 0.00002 2.08018 A26 2.08775 -0.00001 -0.00000 -0.00000 -0.00000 2.08775 A27 2.11527 0.00000 0.00000 -0.00002 -0.00002 2.11525 A28 2.13222 0.00002 -0.00000 -0.00000 -0.00000 2.13222 A29 2.07549 -0.00001 -0.00000 0.00000 0.00000 2.07549 A30 2.07548 -0.00001 0.00000 -0.00000 -0.00000 2.07547 A31 2.11182 -0.00000 -0.00000 0.00001 0.00001 2.11183 A32 2.06405 0.00000 0.00000 -0.00001 -0.00001 2.06405 A33 2.10729 0.00000 -0.00000 0.00000 0.00000 2.10730 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.10328 -0.00000 -0.00000 0.00000 0.00000 2.10329 A36 2.09012 -0.00000 -0.00000 -0.00000 -0.00000 2.09012 A37 2.11153 0.00000 -0.00000 0.00000 0.00000 2.11153 A38 2.08421 -0.00000 -0.00000 0.00000 0.00000 2.08421 A39 2.08737 -0.00000 0.00000 -0.00001 -0.00001 2.08737 A40 2.11728 -0.00001 -0.00000 0.00001 0.00001 2.11729 A41 2.09083 0.00001 -0.00000 -0.00000 -0.00000 2.09083 A42 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07475 A43 2.20418 -0.00001 0.00000 -0.00009 -0.00008 2.20409 A44 1.99684 0.00004 -0.00000 0.00010 0.00010 1.99694 A45 2.08206 0.00002 -0.00000 -0.00002 -0.00002 2.08204 D1 -0.00101 -0.00003 -0.00000 -0.00000 -0.00000 -0.00101 D2 3.13936 0.00001 -0.00000 0.00002 0.00002 3.13938 D3 -3.13753 -0.00011 0.00000 -0.00003 -0.00003 -3.13756 D4 0.00283 -0.00008 0.00000 -0.00001 -0.00001 0.00283 D5 0.00412 0.00005 0.00000 -0.00002 -0.00002 0.00410 D6 -3.12581 0.00012 0.00000 -0.00006 -0.00006 -3.12586 D7 3.14071 0.00013 -0.00000 0.00001 0.00001 3.14072 D8 0.01079 0.00020 0.00000 -0.00003 -0.00003 0.01076 D9 3.13851 0.00023 0.00000 0.00006 0.00006 3.13857 D10 -0.00444 0.00004 0.00000 0.00006 0.00006 -0.00437 D11 0.00198 0.00015 0.00000 0.00003 0.00004 0.00202 D12 -3.14097 -0.00004 0.00000 0.00004 0.00004 -3.14093 D13 -0.00063 -0.00001 -0.00000 0.00001 0.00001 -0.00062 D14 -3.14088 0.00001 -0.00000 0.00005 0.00005 -3.14084 D15 -3.14096 -0.00005 -0.00000 -0.00001 -0.00001 -3.14097 D16 0.00197 -0.00002 0.00000 0.00003 0.00003 0.00199 D17 -0.00104 0.00003 0.00000 -0.00000 -0.00000 -0.00104 D18 -3.13612 0.00001 0.00000 0.00003 0.00003 -3.13609 D19 3.13922 0.00000 0.00000 -0.00004 -0.00004 3.13919 D20 0.00414 -0.00001 -0.00000 -0.00000 -0.00000 0.00414 D21 0.00437 -0.00000 -0.00000 -0.00002 -0.00002 0.00435 D22 -3.11576 -0.00004 0.00000 -0.00001 -0.00001 -3.11577 D23 3.13944 0.00001 0.00000 -0.00005 -0.00005 3.13939 D24 0.01932 -0.00002 0.00000 -0.00005 -0.00005 0.01927 D25 -0.00581 -0.00004 -0.00000 0.00002 0.00002 -0.00579 D26 3.12355 -0.00011 -0.00000 0.00007 0.00007 3.12362 D27 3.11462 0.00000 -0.00000 0.00002 0.00002 3.11464 D28 -0.03921 -0.00007 -0.00000 0.00007 0.00006 -0.03914 D29 -0.01177 -0.00055 -0.00001 -0.00002 -0.00003 -0.01180 D30 2.99295 0.00069 -0.00003 0.00009 0.00006 2.99301 D31 -3.14097 -0.00048 -0.00001 -0.00007 -0.00008 -3.14105 D32 -0.13625 0.00076 -0.00003 0.00004 0.00001 -0.13623 D33 0.00029 0.00055 0.00001 0.00008 0.00009 0.00037 D34 -3.10473 0.00048 0.00002 0.00011 0.00013 -3.10460 D35 -3.00750 -0.00066 0.00003 -0.00002 0.00001 -3.00749 D36 0.17068 -0.00073 0.00004 0.00001 0.00005 0.17073 D37 0.73304 -0.00472 0.00000 0.00000 -0.00000 0.73304 D38 -2.42447 -0.00061 -0.00001 -0.00000 -0.00001 -2.42448 D39 -2.54222 -0.00349 -0.00002 0.00010 0.00008 -2.54213 D40 0.58346 0.00061 -0.00003 0.00010 0.00008 0.58354 D41 0.01236 -0.00020 -0.00000 -0.00008 -0.00008 0.01228 D42 -3.12917 -0.00012 -0.00000 -0.00005 -0.00005 -3.12922 D43 3.11950 -0.00013 -0.00001 -0.00011 -0.00012 3.11938 D44 -0.02204 -0.00005 -0.00001 -0.00008 -0.00009 -0.02213 D45 3.13290 0.00010 0.00000 0.00002 0.00003 3.13292 D46 0.01839 0.00007 0.00000 0.00006 0.00007 0.01845 D47 0.02717 0.00003 0.00001 0.00006 0.00007 0.02723 D48 -3.08734 -0.00000 0.00001 0.00010 0.00011 -3.08723 D49 -0.01359 -0.00015 -0.00000 0.00002 0.00002 -0.01357 D50 3.12936 0.00004 -0.00000 0.00002 0.00002 3.12937 D51 3.12794 -0.00023 -0.00001 -0.00000 -0.00001 3.12793 D52 -0.01230 -0.00004 -0.00000 -0.00001 -0.00001 -0.01231 D53 0.00370 0.00003 0.00000 0.00004 0.00005 0.00374 D54 3.13981 -0.00000 0.00000 0.00003 0.00003 3.13983 D55 -3.13784 0.00011 0.00001 0.00007 0.00007 -3.13776 D56 -0.00173 0.00007 0.00000 0.00005 0.00006 -0.00167 D57 0.01060 0.00001 0.00000 0.00003 0.00003 0.01063 D58 3.14040 -0.00001 -0.00000 0.00001 0.00001 3.14041 D59 -3.12538 0.00004 0.00000 0.00004 0.00005 -3.12533 D60 0.00443 0.00002 0.00000 0.00003 0.00003 0.00446 D61 -0.00580 -0.00003 -0.00000 -0.00005 -0.00006 -0.00585 D62 3.12221 -0.00001 -0.00001 -0.00007 -0.00007 3.12214 D63 -3.13569 -0.00000 -0.00000 -0.00004 -0.00004 -3.13573 D64 -0.00768 0.00001 -0.00000 -0.00005 -0.00005 -0.00774 D65 -0.01372 0.00000 -0.00000 0.00001 0.00001 -0.01371 D66 3.10103 0.00004 -0.00001 -0.00003 -0.00004 3.10100 D67 3.14148 -0.00001 -0.00000 0.00002 0.00002 3.14151 D68 -0.02695 0.00002 -0.00000 -0.00001 -0.00002 -0.02697 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.507487D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4296 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4454 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3979 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3682 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.423 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3718 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4316 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0819 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4216 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4207 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4862 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4434 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4321 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3982 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4291 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3689 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4225 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3721 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0844 -DE/DX = 0.0 ! ! R27 R(20,21) 1.219 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1101 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5515 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.9162 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8946 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2636 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8417 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7687 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.4481 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.7831 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2263 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3119 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.4608 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9725 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.2375 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.7789 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.5857 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9906 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.4201 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6791 -DE/DX = 0.0002 ! ! A20 A(6,7,20) 120.5743 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.295 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4395 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 123.1905 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.3386 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.1847 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.6195 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.1959 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.167 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9169 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.916 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.9986 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2616 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7391 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.7323 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.5093 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.7549 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.9816 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4163 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.5976 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.3114 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.7958 -DE/DX = 0.0 ! ! A42 A(14,15,16) 118.875 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.2899 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.4106 -DE/DX = 0.0 ! ! A45 A(21,20,22) 119.2933 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0576 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.8721 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.7674 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.1624 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) 0.2359 -DE/DX = 0.0001 ! ! D6 D(2,1,6,7) -179.0954 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) 179.9497 -DE/DX = 0.0001 ! ! D8 D(10,1,6,7) 0.6184 -DE/DX = 0.0002 ! ! D9 D(2,1,10,9) 179.8233 -DE/DX = 0.0002 ! ! D10 D(2,1,10,11) -0.2542 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.1135 -DE/DX = 0.0002 ! ! D12 D(6,1,10,11) -179.9641 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.036 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9593 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.964 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.1128 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0595 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.6867 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.8643 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.2371 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2501 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.5197 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8768 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.107 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.333 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 178.9663 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) 178.4544 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -2.2463 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) -0.6745 -DE/DX = -0.0006 ! ! D30 D(1,6,7,20) 171.4836 -DE/DX = 0.0007 ! ! D31 D(5,6,7,8) -179.9644 -DE/DX = -0.0005 ! ! D32 D(5,6,7,20) -7.8063 -DE/DX = 0.0008 ! ! D33 D(6,7,8,9) 0.0163 -DE/DX = 0.0006 ! ! D34 D(6,7,8,15) -177.8878 -DE/DX = 0.0005 ! ! D35 D(20,7,8,9) -172.3169 -DE/DX = -0.0007 ! ! D36 D(20,7,8,15) 9.779 -DE/DX = -0.0007 ! ! D37 D(6,7,20,21) 42.0 -DE/DX = -0.0047 ! ! D38 D(6,7,20,22) -138.9119 -DE/DX = -0.0006 ! ! D39 D(8,7,20,21) -145.6584 -DE/DX = -0.0035 ! ! D40 D(8,7,20,22) 33.4296 -DE/DX = 0.0006 ! ! D41 D(7,8,9,10) 0.7084 -DE/DX = -0.0002 ! ! D42 D(7,8,9,12) -179.2882 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) 178.734 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) -1.2627 -DE/DX = -0.0001 ! ! D45 D(7,8,15,14) 179.5018 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) 1.0534 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) 1.5566 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -176.8918 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.7787 -DE/DX = -0.0002 ! ! D50 D(8,9,10,11) 179.2989 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.2179 -DE/DX = -0.0002 ! ! D52 D(12,9,10,11) -0.7045 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.2117 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.8976 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.7848 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.0989 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) 0.6073 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9317 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.0708 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.2536 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.3321 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 178.8894 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.6616 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.4401 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.7861 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 177.6762 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.9938 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.5439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00741309 RMS(Int)= 0.00575652 Iteration 2 RMS(Cart)= 0.00016649 RMS(Int)= 0.00575450 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00575450 Iteration 1 RMS(Cart)= 0.00318048 RMS(Int)= 0.00245088 Iteration 2 RMS(Cart)= 0.00135986 RMS(Int)= 0.00273407 Iteration 3 RMS(Cart)= 0.00058028 RMS(Int)= 0.00299888 Iteration 4 RMS(Cart)= 0.00024742 RMS(Int)= 0.00313086 Iteration 5 RMS(Cart)= 0.00010546 RMS(Int)= 0.00319005 Iteration 6 RMS(Cart)= 0.00004495 RMS(Int)= 0.00321577 Iteration 7 RMS(Cart)= 0.00001915 RMS(Int)= 0.00322682 Iteration 8 RMS(Cart)= 0.00000816 RMS(Int)= 0.00323155 Iteration 9 RMS(Cart)= 0.00000348 RMS(Int)= 0.00323356 Iteration 10 RMS(Cart)= 0.00000148 RMS(Int)= 0.00323442 Iteration 11 RMS(Cart)= 0.00000063 RMS(Int)= 0.00323479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012481 -0.007487 0.007331 2 6 0 0.003494 0.019441 1.436635 3 6 0 1.185186 0.043523 2.125715 4 6 0 2.417675 0.041286 1.414605 5 6 0 2.447553 0.013448 0.043434 6 6 0 1.236664 -0.008933 -0.720040 7 6 0 1.209152 -0.019600 -2.141839 8 6 0 -0.029445 -0.028218 -2.838683 9 6 0 -1.265598 -0.040960 -2.093381 10 6 0 -1.219597 -0.024224 -0.696498 11 1 0 -2.154267 -0.021474 -0.138925 12 6 0 -2.511808 -0.068385 -2.792297 13 6 0 -2.552654 -0.086400 -4.160356 14 6 0 -1.339075 -0.090747 -4.902203 15 6 0 -0.122970 -0.070877 -4.267122 16 1 0 0.780585 -0.114324 -4.865061 17 1 0 -1.377206 -0.123360 -5.987636 18 1 0 -3.504395 -0.108035 -4.683461 19 1 0 -3.429212 -0.079116 -2.208723 20 6 0 2.456035 0.187228 -2.923740 21 8 0 3.522695 -0.373771 -2.739489 22 1 0 2.337236 0.848060 -3.807728 23 1 0 3.393861 -0.012827 -0.480260 24 1 0 3.351997 0.055444 1.969378 25 1 0 1.188853 0.063491 3.211957 26 1 0 -0.948392 0.022235 1.962202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429648 0.000000 3 C 2.434042 1.368140 0.000000 4 C 2.808640 2.414381 1.422924 0.000000 5 C 2.460388 2.813267 2.435234 1.371778 0.000000 6 C 1.445488 2.484505 2.846704 2.440085 1.431658 7 C 2.472137 3.776323 4.268088 3.756664 2.512001 8 C 2.846140 4.275711 5.111333 4.907513 3.800507 9 C 2.446306 3.751701 4.879985 5.087163 4.284441 10 C 1.397421 2.459292 3.708431 4.206043 3.741245 11 H 2.146820 2.672078 4.035439 4.829084 4.605565 12 C 3.753433 4.921212 6.153627 6.481501 5.713434 13 C 4.881426 6.153975 7.314576 7.469984 6.533291 14 C 5.086286 6.480394 7.468705 7.350691 6.229666 15 C 4.276350 5.705874 6.526310 6.224908 5.019521 16 H 4.937668 6.350838 7.004253 6.491416 5.185406 17 H 6.149432 7.552915 8.510004 8.319939 7.142920 18 H 5.848684 7.055290 8.269222 8.501742 7.601578 19 H 4.073091 5.008175 6.332066 6.879614 6.294215 20 C 3.837012 5.005595 5.208906 4.340968 2.972271 21 O 4.491843 5.475346 5.413713 4.318546 3.008410 22 H 4.561557 5.799681 6.097560 5.284894 3.942106 23 H 3.441067 3.894884 3.416508 2.132224 1.081871 24 H 3.895293 3.390809 2.172476 1.086707 2.128155 25 H 3.423138 2.135131 1.086432 2.177377 3.409746 26 H 2.167564 1.087343 2.139941 3.410372 3.900537 6 7 8 9 10 6 C 0.000000 7 C 1.422105 0.000000 8 C 2.468208 1.421192 0.000000 9 C 2.854542 2.475316 1.443507 0.000000 10 C 2.456422 2.826279 2.450599 1.397740 0.000000 11 H 3.440388 3.914621 3.435638 2.147094 1.088349 12 C 4.283553 3.777700 2.483122 1.429082 2.462545 13 C 5.118663 4.269667 2.848998 2.435357 3.712037 14 C 4.912394 3.757410 2.444822 2.810224 4.207927 15 C 3.799241 2.508786 1.432133 2.455940 3.735521 16 H 4.171368 2.758365 2.183980 3.445933 4.624474 17 H 5.881579 4.635749 3.426575 3.896725 5.294412 18 H 6.180305 5.355856 3.935081 3.424212 4.595998 19 H 4.898112 4.639227 3.458013 2.167022 2.678102 20 C 2.526190 1.486225 2.496250 3.819963 4.302975 21 O 3.072005 2.415596 3.570286 4.843136 5.175454 22 H 3.388142 2.191025 2.703347 4.087756 4.805381 23 H 2.170486 2.744785 4.157092 4.930873 4.618537 24 H 3.422243 4.636758 5.878657 6.151219 5.292705 25 H 3.932955 5.354479 6.172755 5.846525 4.591770 26 H 3.459749 4.636798 4.888303 4.068460 2.672901 11 12 13 14 15 11 H 0.000000 12 C 2.677763 0.000000 13 C 4.041638 1.368788 0.000000 14 C 4.833027 2.414023 1.422368 0.000000 15 C 4.601154 2.807429 2.432078 1.372091 0.000000 16 H 5.564022 3.890799 3.407033 2.120116 1.084358 17 H 5.900984 3.391244 2.173015 1.086592 2.129796 18 H 4.741639 2.136189 1.086241 2.176410 3.407162 19 H 2.431639 1.087338 2.139458 3.409346 3.894651 20 C 5.390143 4.976151 5.166339 4.288875 2.919343 21 O 6.254194 6.042456 6.245903 5.328624 3.964376 22 H 5.864282 5.038273 4.990850 3.948986 2.666102 23 H 5.558625 6.342360 6.993537 6.477680 5.168345 24 H 5.896593 7.554674 8.512266 8.321428 7.140398 25 H 4.734141 7.054315 8.268758 8.500224 7.594443 26 H 2.422969 5.005771 6.330180 6.876442 6.284462 16 17 18 19 20 16 H 0.000000 17 H 2.432349 0.000000 18 H 4.288832 2.495203 0.000000 19 H 4.977927 4.300333 2.476049 0.000000 20 C 2.582013 4.917079 6.221779 5.934503 0.000000 21 O 3.479156 5.884062 7.295864 6.978362 1.219193 22 H 2.113598 4.415057 5.983785 6.055443 1.110066 23 H 5.105486 7.287420 8.078484 7.038913 2.624906 24 H 7.304145 9.258045 9.554953 7.966143 4.976215 25 H 8.089284 9.552596 9.186601 7.122544 6.266406 26 H 7.044113 7.962725 7.121444 4.854004 5.957330 21 22 23 24 25 21 O 0.000000 22 H 2.009805 0.000000 23 H 2.291505 3.595779 0.000000 24 H 4.731469 5.918863 2.450947 0.000000 25 H 6.407631 7.156138 4.301203 2.494646 0.000000 26 H 6.500257 6.690996 4.982169 4.300524 2.476168 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9628718 0.4444605 0.3052599 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5199704799 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002563 -0.000215 -0.003247 Rot= 0.999999 0.000617 -0.000471 0.001266 Ang= 0.17 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) = -652.842516316 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130225 -0.000223648 0.000089663 2 6 0.000101198 -0.000013756 0.000036246 3 6 -0.000111804 0.000086153 -0.000006663 4 6 0.000480962 -0.000028407 -0.000186238 5 6 -0.000305292 -0.000084296 -0.000267562 6 6 0.000717516 -0.004092702 -0.000368552 7 6 -0.001690550 0.010940206 0.004435892 8 6 0.000563038 -0.000376833 -0.000518826 9 6 0.000131419 -0.000230371 -0.000142500 10 6 -0.000210982 0.000195181 0.000185473 11 1 0.000010615 0.000015943 0.000001447 12 6 0.000057698 -0.000018306 -0.000018436 13 6 0.000002919 0.000038330 -0.000040875 14 6 0.000005397 -0.000003614 -0.000109686 15 6 0.000024313 0.000002858 0.000019319 16 1 0.000063580 -0.000051613 -0.000030660 17 1 0.000000332 0.000011668 -0.000001116 18 1 -0.000003040 -0.000005601 -0.000001060 19 1 0.000020212 -0.000039123 0.000018222 20 6 -0.003012389 -0.015120235 -0.010276220 21 8 0.001731650 0.006289208 0.005591050 22 1 0.000861825 0.002788363 0.001842073 23 1 0.000399876 -0.000015743 -0.000221075 24 1 -0.000000792 -0.000024235 -0.000000354 25 1 0.000029255 0.000002519 -0.000016848 26 1 0.000002818 -0.000041947 -0.000012713 ------------------------------------------------------------------- Cartesian Forces: Max 0.015120235 RMS 0.002751151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008891066 RMS 0.001109470 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01012 0.01531 0.01655 0.01696 0.01794 Eigenvalues --- 0.01841 0.01915 0.01935 0.01955 0.01993 Eigenvalues --- 0.02054 0.02083 0.02109 0.02130 0.02158 Eigenvalues --- 0.02180 0.02222 0.02233 0.02304 0.02541 Eigenvalues --- 0.02665 0.04689 0.14613 0.15294 0.15897 Eigenvalues --- 0.15992 0.15998 0.16000 0.16001 0.16003 Eigenvalues --- 0.16029 0.16632 0.20469 0.21760 0.22081 Eigenvalues --- 0.22585 0.22700 0.23375 0.23605 0.24523 Eigenvalues --- 0.25026 0.26540 0.31425 0.33334 0.34991 Eigenvalues --- 0.35025 0.35127 0.35128 0.35182 0.35207 Eigenvalues --- 0.35229 0.35266 0.35602 0.36014 0.37103 Eigenvalues --- 0.37935 0.38939 0.39818 0.40214 0.40370 Eigenvalues --- 0.41591 0.41738 0.44688 0.45698 0.48130 Eigenvalues --- 0.48697 0.49289 0.50290 0.51139 0.68323 Eigenvalues --- 0.865451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.79419366D-04 EMin= 1.01242260D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01377987 RMS(Int)= 0.00052757 Iteration 2 RMS(Cart)= 0.00052397 RMS(Int)= 0.00012741 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00012741 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70164 0.00006 0.00000 0.00020 0.00020 2.70184 R2 2.73158 -0.00053 0.00000 -0.00007 -0.00007 2.73150 R3 2.64074 0.00050 0.00000 0.00114 0.00113 2.64187 R4 2.58541 0.00031 0.00000 0.00024 0.00024 2.58565 R5 2.05478 -0.00001 0.00000 0.00001 0.00001 2.05479 R6 2.68894 0.00033 0.00000 0.00097 0.00097 2.68990 R7 2.05306 -0.00002 0.00000 -0.00001 -0.00001 2.05305 R8 2.59229 -0.00025 0.00000 -0.00080 -0.00080 2.59149 R9 2.05358 -0.00000 0.00000 -0.00006 -0.00006 2.05352 R10 2.70544 -0.00026 0.00000 0.00008 0.00008 2.70553 R11 2.04444 0.00046 0.00000 0.00094 0.00094 2.04538 R12 2.68739 -0.00157 0.00000 -0.00425 -0.00425 2.68314 R13 2.68566 -0.00076 0.00000 -0.00461 -0.00460 2.68106 R14 2.80856 0.00030 0.00000 0.00385 0.00385 2.81241 R15 2.72783 0.00002 0.00000 -0.00041 -0.00041 2.72742 R16 2.70634 -0.00002 0.00000 -0.00066 -0.00066 2.70568 R17 2.64135 0.00080 0.00000 0.00143 0.00143 2.64278 R18 2.70057 -0.00001 0.00000 -0.00009 -0.00009 2.70048 R19 2.05668 -0.00001 0.00000 -0.00005 -0.00005 2.05664 R20 2.58663 0.00018 0.00000 0.00053 0.00053 2.58716 R21 2.05477 -0.00001 0.00000 0.00001 0.00001 2.05478 R22 2.68789 0.00010 0.00000 0.00069 0.00069 2.68858 R23 2.05270 0.00000 0.00000 0.00004 0.00004 2.05273 R24 2.59288 0.00002 0.00000 -0.00028 -0.00028 2.59259 R25 2.05336 0.00000 0.00000 -0.00003 -0.00003 2.05333 R26 2.04914 0.00007 0.00000 0.00078 0.00078 2.04992 R27 2.30394 -0.00053 0.00000 -0.00191 -0.00191 2.30203 R28 2.09772 0.00010 0.00000 0.00153 0.00153 2.09926 A1 2.08684 -0.00043 0.00000 -0.00224 -0.00224 2.08460 A2 2.10996 0.00086 0.00000 0.00285 0.00285 2.11281 A3 2.08636 -0.00043 0.00000 -0.00060 -0.00060 2.08576 A4 2.11008 -0.00007 0.00000 0.00015 0.00015 2.11024 A5 2.06406 0.00002 0.00000 0.00016 0.00017 2.06422 A6 2.10904 0.00005 0.00000 -0.00032 -0.00032 2.10873 A7 2.09023 0.00018 0.00000 0.00139 0.00138 2.09162 A8 2.10228 -0.00006 0.00000 -0.00056 -0.00056 2.10172 A9 2.09067 -0.00012 0.00000 -0.00082 -0.00082 2.08985 A10 2.11581 -0.00027 0.00000 -0.00128 -0.00128 2.11453 A11 2.08238 0.00013 0.00000 0.00026 0.00026 2.08264 A12 2.08498 0.00013 0.00000 0.00102 0.00102 2.08600 A13 2.11173 -0.00017 0.00000 -0.00060 -0.00060 2.11113 A14 2.09832 0.00009 0.00000 -0.00086 -0.00086 2.09746 A15 2.07292 0.00009 0.00000 0.00146 0.00146 2.07439 A16 2.05166 0.00076 0.00000 0.00257 0.00257 2.05423 A17 2.07874 0.00014 0.00000 -0.00186 -0.00186 2.07688 A18 2.15274 -0.00090 0.00000 -0.00070 -0.00070 2.15203 A19 2.10264 0.00118 0.00000 0.00503 0.00502 2.10766 A20 2.10448 -0.00174 0.00000 -0.00367 -0.00370 2.10078 A21 2.06469 0.00082 0.00000 0.00042 0.00039 2.06508 A22 2.08659 -0.00080 0.00000 -0.00210 -0.00210 2.08449 A23 2.14856 0.00044 0.00000 -0.00154 -0.00154 2.14702 A24 2.04743 0.00036 0.00000 0.00370 0.00370 2.05114 A25 2.08026 0.00004 0.00000 -0.00019 -0.00019 2.08006 A26 2.08797 -0.00027 0.00000 -0.00262 -0.00262 2.08536 A27 2.11495 0.00023 0.00000 0.00281 0.00281 2.11776 A28 2.13167 -0.00013 0.00000 -0.00028 -0.00028 2.13139 A29 2.07577 0.00006 0.00000 0.00009 0.00010 2.07586 A30 2.07575 0.00007 0.00000 0.00019 0.00019 2.07594 A31 2.11190 0.00004 0.00000 -0.00007 -0.00007 2.11183 A32 2.06401 -0.00004 0.00000 0.00036 0.00036 2.06437 A33 2.10727 0.00001 0.00000 -0.00030 -0.00030 2.10697 A34 2.08962 0.00009 0.00000 0.00163 0.00163 2.09125 A35 2.10334 -0.00005 0.00000 -0.00081 -0.00081 2.10253 A36 2.09017 -0.00005 0.00000 -0.00081 -0.00081 2.08936 A37 2.11153 -0.00008 0.00000 -0.00117 -0.00117 2.11036 A38 2.08421 0.00004 0.00000 0.00016 0.00016 2.08436 A39 2.08737 0.00004 0.00000 0.00101 0.00101 2.08838 A40 2.11762 -0.00014 0.00000 -0.00145 -0.00145 2.11617 A41 2.09068 0.00006 0.00000 -0.00175 -0.00175 2.08892 A42 2.07456 0.00008 0.00000 0.00322 0.00322 2.07778 A43 2.20242 -0.00031 0.00000 -0.00218 -0.00305 2.19937 A44 1.99546 0.00077 0.00000 0.00311 0.00224 1.99770 A45 2.08048 0.00055 0.00000 0.00618 0.00531 2.08579 D1 -0.00030 -0.00006 0.00000 -0.00114 -0.00114 -0.00144 D2 3.13926 0.00001 0.00000 -0.00006 -0.00006 3.13920 D3 -3.13504 -0.00017 0.00000 -0.00268 -0.00267 -3.13771 D4 0.00452 -0.00010 0.00000 -0.00159 -0.00159 0.00293 D5 0.00294 0.00013 0.00000 0.00254 0.00254 0.00548 D6 -3.12853 0.00014 0.00000 0.00092 0.00092 -3.12761 D7 3.13777 0.00025 0.00000 0.00406 0.00406 -3.14135 D8 0.00631 0.00026 0.00000 0.00245 0.00244 0.00875 D9 3.13342 0.00038 0.00000 0.00259 0.00259 3.13601 D10 -0.00528 0.00006 0.00000 0.00030 0.00030 -0.00498 D11 -0.00132 0.00026 0.00000 0.00107 0.00107 -0.00025 D12 -3.14002 -0.00005 0.00000 -0.00122 -0.00122 -3.14124 D13 -0.00046 -0.00005 0.00000 -0.00092 -0.00092 -0.00138 D14 -3.14115 0.00002 0.00000 0.00063 0.00063 -3.14052 D15 -3.13997 -0.00012 0.00000 -0.00203 -0.00203 3.14119 D16 0.00253 -0.00004 0.00000 -0.00048 -0.00048 0.00205 D17 -0.00160 0.00008 0.00000 0.00157 0.00156 -0.00004 D18 -3.13624 0.00005 0.00000 0.00191 0.00191 -3.13434 D19 3.13909 0.00000 0.00000 0.00003 0.00003 3.13912 D20 0.00446 -0.00002 0.00000 0.00037 0.00037 0.00483 D21 0.00442 0.00000 0.00000 -0.00008 -0.00008 0.00434 D22 -3.11484 -0.00006 0.00000 -0.00028 -0.00028 -3.11512 D23 3.13905 0.00003 0.00000 -0.00042 -0.00043 3.13862 D24 0.01979 -0.00003 0.00000 -0.00062 -0.00062 0.01917 D25 -0.00500 -0.00011 0.00000 -0.00195 -0.00195 -0.00695 D26 3.12600 -0.00011 0.00000 -0.00027 -0.00027 3.12573 D27 3.11458 -0.00005 0.00000 -0.00179 -0.00179 3.11279 D28 -0.03761 -0.00005 0.00000 -0.00010 -0.00010 -0.03771 D29 0.00041 -0.00075 0.00000 -0.00434 -0.00435 -0.00394 D30 2.97777 0.00115 0.00000 0.00841 0.00840 2.98617 D31 -3.13044 -0.00075 0.00000 -0.00607 -0.00608 -3.13652 D32 -0.15307 0.00115 0.00000 0.00667 0.00667 -0.14641 D33 -0.01184 0.00073 0.00000 0.00279 0.00280 -0.00905 D34 -3.11512 0.00066 0.00000 0.00078 0.00080 -3.11432 D35 -2.99289 -0.00089 0.00000 -0.00928 -0.00930 -3.00219 D36 0.18703 -0.00096 0.00000 -0.01128 -0.01130 0.17572 D37 0.83775 -0.00889 0.00000 0.00000 0.00000 0.83776 D38 -2.41085 0.00232 0.00000 0.07903 0.07905 -2.33180 D39 -2.46456 -0.00699 0.00000 0.01291 0.01288 -2.45168 D40 0.57002 0.00422 0.00000 0.09194 0.09193 0.66195 D41 0.01668 -0.00022 0.00000 0.00069 0.00069 0.01737 D42 -3.12650 -0.00015 0.00000 0.00042 0.00042 -3.12608 D43 3.12215 -0.00015 0.00000 0.00247 0.00247 3.12462 D44 -0.02103 -0.00008 0.00000 0.00220 0.00220 -0.01883 D45 3.13058 0.00011 0.00000 0.00045 0.00045 3.13104 D46 0.01695 0.00008 0.00000 -0.00043 -0.00043 0.01652 D47 0.02651 0.00007 0.00000 -0.00139 -0.00139 0.02511 D48 -3.08713 0.00004 0.00000 -0.00227 -0.00227 -3.08940 D49 -0.01018 -0.00029 0.00000 -0.00265 -0.00265 -0.01283 D50 3.12852 0.00003 0.00000 -0.00036 -0.00036 3.12816 D51 3.13303 -0.00036 0.00000 -0.00237 -0.00237 3.13066 D52 -0.01146 -0.00005 0.00000 -0.00008 -0.00008 -0.01153 D53 0.00306 0.00003 0.00000 -0.00155 -0.00155 0.00151 D54 3.13994 -0.00002 0.00000 -0.00167 -0.00167 3.13827 D55 -3.14015 0.00010 0.00000 -0.00183 -0.00182 3.14121 D56 -0.00327 0.00006 0.00000 -0.00195 -0.00195 -0.00522 D57 0.01049 0.00003 0.00000 -0.00004 -0.00004 0.01045 D58 3.14071 -0.00002 0.00000 0.00014 0.00014 3.14085 D59 -3.12628 0.00007 0.00000 0.00008 0.00008 -3.12619 D60 0.00395 0.00003 0.00000 0.00026 0.00026 0.00420 D61 -0.00532 -0.00003 0.00000 0.00089 0.00089 -0.00442 D62 3.12226 -0.00002 0.00000 0.00113 0.00113 3.12340 D63 -3.13563 0.00001 0.00000 0.00072 0.00072 -3.13491 D64 -0.00805 0.00002 0.00000 0.00096 0.00096 -0.00709 D65 -0.01380 -0.00001 0.00000 -0.00010 -0.00010 -0.01390 D66 3.10009 0.00002 0.00000 0.00070 0.00070 3.10079 D67 -3.14136 -0.00003 0.00000 -0.00033 -0.00033 3.14150 D68 -0.02747 0.00001 0.00000 0.00047 0.00047 -0.02700 Item Value Threshold Converged? Maximum Force 0.003485 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.099747 0.001800 NO RMS Displacement 0.013866 0.001200 NO Predicted change in Energy=-2.943856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015292 -0.003414 0.007407 2 6 0 0.006005 0.024488 1.436730 3 6 0 1.190286 0.045824 2.121698 4 6 0 2.421695 0.038611 1.407731 5 6 0 2.446802 0.010460 0.036893 6 6 0 1.232756 -0.007296 -0.721758 7 6 0 1.200569 -0.017726 -2.141211 8 6 0 -0.034715 -0.029075 -2.838933 9 6 0 -1.270368 -0.041363 -2.093215 10 6 0 -1.223540 -0.020614 -0.695657 11 1 0 -2.157757 -0.017191 -0.137377 12 6 0 -2.514950 -0.072094 -2.794791 13 6 0 -2.552688 -0.091824 -4.163197 14 6 0 -1.338328 -0.094633 -4.904477 15 6 0 -0.123528 -0.072601 -4.267296 16 1 0 0.783434 -0.114114 -4.860946 17 1 0 -1.375566 -0.127553 -5.989915 18 1 0 -3.503651 -0.115842 -4.687653 19 1 0 -3.433815 -0.084073 -2.213536 20 6 0 2.451570 0.176784 -2.923569 21 8 0 3.509862 -0.396798 -2.736512 22 1 0 2.362273 0.900844 -3.761313 23 1 0 3.392106 -0.019405 -0.489441 24 1 0 3.357350 0.048825 1.960277 25 1 0 1.197221 0.065964 3.207915 26 1 0 -0.943845 0.029235 1.965962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429753 0.000000 3 C 2.434352 1.368268 0.000000 4 C 2.810974 2.415905 1.423436 0.000000 5 C 2.462309 2.813757 2.434439 1.371356 0.000000 6 C 1.445449 2.482942 2.844270 2.439345 1.431703 7 C 2.468823 3.772324 4.263396 3.753573 2.509588 8 C 2.846522 4.276192 5.110195 4.906392 3.798666 9 C 2.447299 3.754195 4.881385 5.088649 4.284554 10 C 1.398019 2.461887 3.710587 4.208976 3.742860 11 H 2.147396 2.676082 4.039403 4.833409 4.607938 12 C 3.755706 4.926491 6.157479 6.484127 5.713513 13 C 4.882636 6.157891 7.316332 7.469721 6.530400 14 C 5.087765 6.483234 7.468651 7.348434 6.225383 15 C 4.276634 5.706323 6.523755 6.220648 5.013935 16 H 4.934681 6.346993 6.996315 6.481013 5.174083 17 H 6.150905 7.555588 8.509520 8.316968 7.138064 18 H 5.850203 7.060130 8.272027 8.502192 7.599024 19 H 4.077425 5.016831 6.339829 6.885900 6.297223 20 C 3.835167 5.001619 5.202184 4.333607 2.965135 21 O 4.484479 5.465386 5.401718 4.306790 2.997955 22 H 4.546839 5.774049 6.059243 5.240800 3.902089 23 H 3.443469 3.895863 3.416185 2.131743 1.082368 24 H 3.897582 3.392080 2.173070 1.086675 2.128374 25 H 3.423193 2.134903 1.086426 2.177326 3.408799 26 H 2.167767 1.087347 2.139870 3.411534 3.901044 6 7 8 9 10 6 C 0.000000 7 C 1.419857 0.000000 8 C 2.467668 1.418756 0.000000 9 C 2.854415 2.471516 1.443289 0.000000 10 C 2.456471 2.822399 2.450920 1.398497 0.000000 11 H 3.440520 3.910717 3.435965 2.147871 1.088324 12 C 4.283336 3.772957 2.481001 1.429034 2.465107 13 C 5.116662 4.263901 2.845664 2.435511 3.714235 14 C 4.910523 3.753338 2.443394 2.812587 4.211035 15 C 3.796658 2.505290 1.431784 2.458220 3.737558 16 H 4.164874 2.753225 2.182919 3.447278 4.624534 17 H 5.879735 4.632607 3.425824 3.899072 5.297520 18 H 6.178483 5.350110 3.931769 3.424062 4.598261 19 H 4.899814 4.635422 3.456591 2.167211 2.682033 20 C 2.523364 1.488262 2.496228 3.819673 4.302208 21 O 3.065315 2.414728 3.565071 4.836400 5.168336 22 H 3.367405 2.195007 2.731498 4.106870 4.806806 23 H 2.171845 2.744300 4.154914 4.930643 4.620251 24 H 3.422041 4.634473 5.877465 6.152618 5.295598 25 H 3.930517 5.349782 6.171796 5.848290 4.594067 26 H 3.458723 4.633529 4.890494 4.072901 2.676739 11 12 13 14 15 11 H 0.000000 12 C 2.681875 0.000000 13 C 4.045833 1.369068 0.000000 14 C 4.837634 2.415723 1.422734 0.000000 15 C 4.604063 2.808411 2.431466 1.371942 0.000000 16 H 5.565258 3.892313 3.408381 2.122298 1.084768 17 H 5.905608 3.392652 2.173429 1.086576 2.130266 18 H 4.746175 2.135970 1.086260 2.176255 3.406436 19 H 2.437875 1.087342 2.139537 3.410621 3.895646 20 C 5.389471 4.974419 5.162502 4.284973 2.915291 21 O 6.246720 6.033837 6.235619 5.319428 3.955998 22 H 5.865694 5.066367 5.030282 3.999030 2.717134 23 H 5.561019 6.341193 6.988727 6.471106 5.160882 24 H 5.900925 7.557063 8.511479 8.318342 7.135399 25 H 4.738541 7.059161 8.271639 8.500923 7.592257 26 H 2.428945 5.014320 6.337951 6.882869 6.287829 16 17 18 19 20 16 H 0.000000 17 H 2.436398 0.000000 18 H 4.290586 2.494949 0.000000 19 H 4.979444 4.301083 2.475305 0.000000 20 C 2.573077 4.913458 6.217900 5.933797 0.000000 21 O 3.467930 5.875757 7.285276 6.970362 1.218182 22 H 2.175330 4.471656 6.025016 6.079498 1.110878 23 H 5.091580 7.279945 8.073769 7.040588 2.616883 24 H 7.292508 9.254035 9.554864 7.972346 4.968779 25 H 8.081470 9.552840 9.190824 7.131700 6.259455 26 H 7.043487 7.969125 7.130515 4.866312 5.954673 21 22 23 24 25 21 O 0.000000 22 H 2.012722 0.000000 23 H 2.281583 3.551416 0.000000 24 H 4.720346 5.869642 2.450915 0.000000 25 H 6.395207 7.115090 4.300611 2.494605 0.000000 26 H 6.490783 6.670217 4.983156 4.301243 2.475472 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9653139 0.4444254 0.3055796 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7740012941 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002618 0.002470 -0.001695 Rot= 0.999999 0.000839 -0.000181 0.001039 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.842812161 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000443 -0.000014653 -0.000022653 2 6 0.000027949 -0.000002373 0.000021140 3 6 -0.000025034 -0.000020794 0.000004914 4 6 0.000012526 -0.000007034 0.000015253 5 6 0.000028829 -0.000008183 -0.000002647 6 6 0.000705331 -0.004172090 0.000004175 7 6 -0.000377345 0.008230485 0.001606585 8 6 -0.000068348 -0.000122074 0.000026961 9 6 0.000001729 -0.000006923 -0.000048886 10 6 -0.000005992 0.000030216 0.000012139 11 1 0.000004103 -0.000001052 -0.000004208 12 6 -0.000010109 -0.000012085 0.000002836 13 6 -0.000006374 0.000003466 0.000003929 14 6 0.000001868 0.000002112 -0.000023332 15 6 0.000007867 0.000022852 0.000056585 16 1 0.000044221 0.000045219 -0.000023558 17 1 -0.000005065 0.000006777 0.000002073 18 1 -0.000006314 -0.000006152 -0.000000053 19 1 -0.000007281 0.000007012 -0.000004514 20 6 -0.001574676 -0.008068991 -0.004962127 21 8 0.001327978 0.003977721 0.003297913 22 1 -0.000056934 0.000076658 0.000040030 23 1 -0.000012120 0.000011414 -0.000004529 24 1 -0.000006152 0.000009248 -0.000001441 25 1 -0.000003376 0.000016564 0.000005880 26 1 0.000002274 0.000002657 -0.000002464 ------------------------------------------------------------------- Cartesian Forces: Max 0.008230485 RMS 0.001637268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005703565 RMS 0.000634639 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-04 DEPred=-2.94D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 9.6679D-01 3.7492D-01 Trust test= 1.00D+00 RLast= 1.25D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01002 0.01531 0.01658 0.01696 0.01796 Eigenvalues --- 0.01842 0.01915 0.01934 0.01956 0.01994 Eigenvalues --- 0.02055 0.02084 0.02109 0.02130 0.02158 Eigenvalues --- 0.02180 0.02222 0.02232 0.02304 0.02542 Eigenvalues --- 0.02670 0.04650 0.14615 0.15294 0.15904 Eigenvalues --- 0.15992 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16030 0.16649 0.20468 0.21759 0.22082 Eigenvalues --- 0.22587 0.22700 0.23372 0.23606 0.24531 Eigenvalues --- 0.25051 0.26543 0.31426 0.33335 0.34990 Eigenvalues --- 0.35018 0.35127 0.35127 0.35182 0.35207 Eigenvalues --- 0.35229 0.35266 0.35603 0.36014 0.37101 Eigenvalues --- 0.37942 0.38942 0.39822 0.40215 0.40370 Eigenvalues --- 0.41591 0.41738 0.44684 0.45697 0.48130 Eigenvalues --- 0.48699 0.49300 0.50290 0.51139 0.68472 Eigenvalues --- 0.865401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.27827415D-06 EMin= 1.00211978D-02 Quartic linear search produced a step of 0.02274. Iteration 1 RMS(Cart)= 0.00204345 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70184 0.00002 0.00000 0.00004 0.00005 2.70189 R2 2.73150 0.00000 -0.00000 0.00002 0.00002 2.73152 R3 2.64187 0.00009 0.00003 0.00003 0.00005 2.64193 R4 2.58565 -0.00001 0.00001 -0.00005 -0.00004 2.58561 R5 2.05479 -0.00000 0.00000 -0.00001 -0.00001 2.05478 R6 2.68990 0.00003 0.00002 0.00003 0.00005 2.68995 R7 2.05305 0.00001 -0.00000 0.00002 0.00002 2.05306 R8 2.59149 0.00003 -0.00002 0.00004 0.00002 2.59151 R9 2.05352 -0.00001 -0.00000 -0.00002 -0.00002 2.05350 R10 2.70553 0.00001 0.00000 0.00006 0.00006 2.70559 R11 2.04538 -0.00001 0.00002 -0.00004 -0.00002 2.04536 R12 2.68314 -0.00006 -0.00010 0.00000 -0.00010 2.68304 R13 2.68106 -0.00004 -0.00010 0.00012 0.00002 2.68108 R14 2.81241 0.00007 0.00009 0.00025 0.00034 2.81274 R15 2.72742 -0.00005 -0.00001 -0.00003 -0.00004 2.72738 R16 2.70568 -0.00004 -0.00002 0.00002 0.00001 2.70569 R17 2.64278 0.00007 0.00003 0.00000 0.00003 2.64281 R18 2.70048 0.00002 -0.00000 0.00004 0.00004 2.70052 R19 2.05664 -0.00001 -0.00000 -0.00002 -0.00002 2.05662 R20 2.58716 0.00001 0.00001 -0.00002 -0.00001 2.58715 R21 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R22 2.68858 0.00003 0.00002 0.00004 0.00005 2.68863 R23 2.05273 0.00001 0.00000 0.00002 0.00002 2.05275 R24 2.59259 0.00002 -0.00001 0.00001 0.00001 2.59260 R25 2.05333 -0.00000 -0.00000 -0.00001 -0.00001 2.05332 R26 2.04992 0.00005 0.00002 0.00007 0.00008 2.05000 R27 2.30203 -0.00021 -0.00004 -0.00028 -0.00032 2.30171 R28 2.09926 0.00002 0.00003 0.00003 0.00007 2.09932 A1 2.08460 -0.00003 -0.00005 -0.00001 -0.00006 2.08454 A2 2.11281 0.00002 0.00006 -0.00005 0.00001 2.11282 A3 2.08576 0.00001 -0.00001 0.00007 0.00005 2.08581 A4 2.11024 0.00001 0.00000 0.00006 0.00006 2.11030 A5 2.06422 -0.00001 0.00000 -0.00003 -0.00002 2.06420 A6 2.10873 -0.00000 -0.00001 -0.00003 -0.00004 2.10869 A7 2.09162 0.00000 0.00003 -0.00003 -0.00000 2.09162 A8 2.10172 -0.00001 -0.00001 -0.00001 -0.00002 2.10170 A9 2.08985 0.00000 -0.00002 0.00004 0.00002 2.08987 A10 2.11453 -0.00000 -0.00003 0.00001 -0.00002 2.11450 A11 2.08264 -0.00000 0.00001 -0.00002 -0.00001 2.08262 A12 2.08600 0.00000 0.00002 0.00002 0.00004 2.08604 A13 2.11113 -0.00003 -0.00001 0.00002 0.00000 2.11113 A14 2.09746 0.00002 -0.00002 -0.00001 -0.00003 2.09743 A15 2.07439 0.00000 0.00003 0.00001 0.00004 2.07443 A16 2.05423 0.00004 0.00006 -0.00003 0.00003 2.05426 A17 2.07688 -0.00014 -0.00004 -0.00014 -0.00018 2.07671 A18 2.15203 0.00010 -0.00002 0.00016 0.00015 2.15218 A19 2.10766 0.00021 0.00011 0.00007 0.00018 2.10784 A20 2.10078 0.00000 -0.00008 -0.00017 -0.00025 2.10053 A21 2.06508 -0.00002 0.00001 0.00035 0.00036 2.06544 A22 2.08449 -0.00007 -0.00005 0.00003 -0.00002 2.08447 A23 2.14702 0.00002 -0.00004 0.00005 0.00002 2.14703 A24 2.05114 0.00005 0.00008 -0.00004 0.00004 2.05118 A25 2.08006 -0.00004 -0.00000 -0.00010 -0.00010 2.07996 A26 2.08536 -0.00001 -0.00006 0.00007 0.00001 2.08537 A27 2.11776 0.00005 0.00006 0.00003 0.00010 2.11786 A28 2.13139 0.00004 -0.00001 0.00006 0.00006 2.13144 A29 2.07586 -0.00002 0.00000 -0.00002 -0.00002 2.07584 A30 2.07594 -0.00002 0.00000 -0.00004 -0.00003 2.07590 A31 2.11183 -0.00001 -0.00000 -0.00002 -0.00002 2.11181 A32 2.06437 0.00002 0.00001 0.00007 0.00008 2.06445 A33 2.10697 -0.00000 -0.00001 -0.00004 -0.00005 2.10692 A34 2.09125 0.00001 0.00004 -0.00001 0.00003 2.09128 A35 2.10253 -0.00001 -0.00002 -0.00001 -0.00003 2.10250 A36 2.08936 -0.00000 -0.00002 0.00002 0.00000 2.08936 A37 2.11036 -0.00001 -0.00003 0.00000 -0.00002 2.11034 A38 2.08436 -0.00000 0.00000 -0.00003 -0.00003 2.08433 A39 2.08838 0.00001 0.00002 0.00003 0.00006 2.08844 A40 2.11617 -0.00002 -0.00003 0.00003 -0.00001 2.11617 A41 2.08892 0.00001 -0.00004 0.00011 0.00007 2.08899 A42 2.07778 0.00002 0.00007 -0.00011 -0.00004 2.07774 A43 2.19937 0.00014 -0.00007 0.00013 0.00004 2.19941 A44 1.99770 -0.00009 0.00005 -0.00041 -0.00038 1.99731 A45 2.08579 0.00007 0.00012 0.00028 0.00038 2.08617 D1 -0.00144 -0.00004 -0.00003 0.00022 0.00020 -0.00124 D2 3.13920 0.00000 -0.00000 -0.00024 -0.00024 3.13896 D3 -3.13771 -0.00013 -0.00006 0.00027 0.00021 -3.13750 D4 0.00293 -0.00009 -0.00004 -0.00019 -0.00022 0.00271 D5 0.00548 0.00006 0.00006 -0.00016 -0.00011 0.00537 D6 -3.12761 0.00014 0.00002 0.00033 0.00036 -3.12725 D7 -3.14135 0.00016 0.00009 -0.00021 -0.00012 -3.14147 D8 0.00875 0.00024 0.00006 0.00029 0.00034 0.00909 D9 3.13601 0.00027 0.00006 -0.00066 -0.00060 3.13541 D10 -0.00498 0.00005 0.00001 -0.00056 -0.00055 -0.00553 D11 -0.00025 0.00018 0.00002 -0.00061 -0.00059 -0.00084 D12 -3.14124 -0.00005 -0.00003 -0.00051 -0.00054 3.14140 D13 -0.00138 -0.00001 -0.00002 -0.00007 -0.00009 -0.00147 D14 -3.14052 0.00000 0.00001 -0.00065 -0.00064 -3.14116 D15 3.14119 -0.00005 -0.00005 0.00040 0.00035 3.14155 D16 0.00205 -0.00003 -0.00001 -0.00018 -0.00019 0.00185 D17 -0.00004 0.00003 0.00004 -0.00015 -0.00011 -0.00015 D18 -3.13434 -0.00000 0.00004 -0.00059 -0.00054 -3.13488 D19 3.13912 0.00001 0.00000 0.00043 0.00043 3.13955 D20 0.00483 -0.00001 0.00001 -0.00001 0.00000 0.00483 D21 0.00434 -0.00000 -0.00000 0.00021 0.00020 0.00454 D22 -3.11512 -0.00006 -0.00001 -0.00042 -0.00042 -3.11554 D23 3.13862 0.00003 -0.00001 0.00065 0.00064 3.13926 D24 0.01917 -0.00003 -0.00001 0.00002 0.00001 0.01917 D25 -0.00695 -0.00005 -0.00004 -0.00005 -0.00009 -0.00705 D26 3.12573 -0.00013 -0.00001 -0.00057 -0.00058 3.12516 D27 3.11279 0.00001 -0.00004 0.00057 0.00052 3.11331 D28 -0.03771 -0.00008 -0.00000 0.00004 0.00004 -0.03767 D29 -0.00394 -0.00065 -0.00010 0.00058 0.00048 -0.00345 D30 2.98617 0.00085 0.00019 0.00259 0.00278 2.98895 D31 -3.13652 -0.00056 -0.00014 0.00111 0.00097 -3.13554 D32 -0.14641 0.00093 0.00015 0.00312 0.00327 -0.14313 D33 -0.00905 0.00065 0.00006 -0.00113 -0.00107 -0.01011 D34 -3.11432 0.00053 0.00002 -0.00229 -0.00228 -3.11659 D35 -3.00219 -0.00082 -0.00021 -0.00305 -0.00327 -3.00546 D36 0.17572 -0.00094 -0.00026 -0.00422 -0.00448 0.17125 D37 0.83776 -0.00570 0.00000 0.00000 0.00000 0.83776 D38 -2.33180 -0.00068 0.00180 -0.00022 0.00158 -2.33022 D39 -2.45168 -0.00422 0.00029 0.00194 0.00223 -2.44945 D40 0.66195 0.00080 0.00209 0.00172 0.00381 0.66576 D41 0.01737 -0.00023 0.00002 0.00081 0.00082 0.01819 D42 -3.12608 -0.00015 0.00001 0.00041 0.00041 -3.12567 D43 3.12462 -0.00012 0.00006 0.00191 0.00197 3.12658 D44 -0.01883 -0.00003 0.00005 0.00151 0.00156 -0.01727 D45 3.13104 0.00013 0.00001 0.00003 0.00004 3.13108 D46 0.01652 0.00007 -0.00001 -0.00109 -0.00110 0.01542 D47 0.02511 0.00002 -0.00003 -0.00112 -0.00115 0.02397 D48 -3.08940 -0.00004 -0.00005 -0.00223 -0.00229 -3.09169 D49 -0.01283 -0.00018 -0.00006 0.00006 0.00000 -0.01282 D50 3.12816 0.00004 -0.00001 -0.00004 -0.00004 3.12812 D51 3.13066 -0.00027 -0.00005 0.00047 0.00042 3.13108 D52 -0.01153 -0.00004 -0.00000 0.00037 0.00037 -0.01116 D53 0.00151 0.00003 -0.00004 -0.00080 -0.00083 0.00068 D54 3.13827 -0.00001 -0.00004 -0.00025 -0.00028 3.13799 D55 3.14121 0.00011 -0.00004 -0.00121 -0.00125 3.13996 D56 -0.00522 0.00008 -0.00004 -0.00066 -0.00070 -0.00592 D57 0.01045 0.00000 -0.00000 -0.00036 -0.00036 0.01009 D58 3.14085 -0.00001 0.00000 0.00013 0.00013 3.14098 D59 -3.12619 0.00003 0.00000 -0.00093 -0.00092 -3.12712 D60 0.00420 0.00002 0.00001 -0.00044 -0.00043 0.00377 D61 -0.00442 -0.00002 0.00002 0.00079 0.00081 -0.00362 D62 3.12340 0.00001 0.00003 0.00120 0.00122 3.12462 D63 -3.13491 -0.00000 0.00002 0.00030 0.00032 -3.13459 D64 -0.00709 0.00002 0.00002 0.00071 0.00073 -0.00635 D65 -0.01390 0.00001 -0.00000 -0.00002 -0.00002 -0.01392 D66 3.10079 0.00007 0.00002 0.00110 0.00111 3.10190 D67 3.14150 -0.00002 -0.00001 -0.00043 -0.00044 3.14106 D68 -0.02700 0.00004 0.00001 0.00068 0.00069 -0.02631 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011903 0.001800 NO RMS Displacement 0.002044 0.001200 NO Predicted change in Energy=-7.894665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015282 -0.003995 0.007365 2 6 0 0.006090 0.024551 1.436698 3 6 0 1.190341 0.046958 2.121642 4 6 0 2.421774 0.040120 1.407661 5 6 0 2.446862 0.011141 0.036831 6 6 0 1.232779 -0.007635 -0.721801 7 6 0 1.200349 -0.018266 -2.141196 8 6 0 -0.034935 -0.029457 -2.838936 9 6 0 -1.270555 -0.042714 -2.093219 10 6 0 -1.223583 -0.022035 -0.695646 11 1 0 -2.157750 -0.019300 -0.137296 12 6 0 -2.515152 -0.073802 -2.794792 13 6 0 -2.552892 -0.091988 -4.163213 14 6 0 -1.338542 -0.092359 -4.904570 15 6 0 -0.123740 -0.070441 -4.267379 16 1 0 0.783267 -0.109009 -4.861240 17 1 0 -1.375844 -0.122906 -5.990070 18 1 0 -3.503866 -0.116168 -4.687661 19 1 0 -3.434041 -0.086787 -2.213588 20 6 0 2.452062 0.173002 -2.923556 21 8 0 3.508766 -0.403097 -2.736367 22 1 0 2.364685 0.898424 -3.760369 23 1 0 3.392186 -0.018029 -0.489486 24 1 0 3.357407 0.051701 1.960197 25 1 0 1.197241 0.068179 3.207847 26 1 0 -0.943740 0.029329 1.965960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429778 0.000000 3 C 2.434397 1.368247 0.000000 4 C 2.811053 2.415909 1.423461 0.000000 5 C 2.462367 2.813748 2.434454 1.371366 0.000000 6 C 1.445460 2.482926 2.844283 2.439385 1.431737 7 C 2.468660 3.772190 4.263349 3.753622 2.509673 8 C 2.846483 4.276172 5.110232 4.906511 3.798815 9 C 2.447378 3.754285 4.881505 5.088842 4.284763 10 C 1.398048 2.461942 3.710646 4.209084 3.742965 11 H 2.147400 2.676114 4.039419 4.833473 4.608004 12 C 3.755836 4.926646 6.157644 6.484353 5.713745 13 C 4.882717 6.158001 7.316454 7.469899 6.530585 14 C 5.087821 6.483316 7.468755 7.348591 6.225547 15 C 4.276636 5.706346 6.523816 6.220768 5.014068 16 H 4.934777 6.347115 6.996475 6.481209 5.174271 17 H 6.150975 7.555685 8.509643 8.317146 7.138248 18 H 5.850305 7.060267 8.272170 8.502387 7.599223 19 H 4.077671 5.017120 6.340112 6.886227 6.297539 20 C 3.835285 5.001663 5.202100 4.333361 2.964813 21 O 4.484001 5.464989 5.401657 4.307083 2.998310 22 H 4.546914 5.773746 6.058228 5.239130 3.900353 23 H 3.443530 3.895849 3.416186 2.131724 1.082357 24 H 3.897652 3.392066 2.173077 1.086664 2.128397 25 H 3.423231 2.134880 1.086435 2.177369 3.408834 26 H 2.167772 1.087344 2.139825 3.411524 3.901032 6 7 8 9 10 6 C 0.000000 7 C 1.419806 0.000000 8 C 2.467759 1.418765 0.000000 9 C 2.854592 2.471491 1.443269 0.000000 10 C 2.456544 2.822247 2.450843 1.398515 0.000000 11 H 3.440563 3.910556 3.435885 2.147859 1.088315 12 C 4.283534 3.772959 2.481006 1.429054 2.465207 13 C 5.116809 4.263895 2.845650 2.435507 3.714294 14 C 4.910644 3.753357 2.443397 2.812611 4.211081 15 C 3.796738 2.505312 1.431788 2.458237 3.737550 16 H 4.165008 2.753330 2.183001 3.447393 4.624628 17 H 5.879870 4.632662 3.425846 3.899099 5.297574 18 H 6.178644 5.350113 3.931766 3.424063 4.598341 19 H 4.900093 4.635462 3.456627 2.167281 2.682251 20 C 2.523292 1.488440 2.496659 3.820192 4.302556 21 O 3.065124 2.414769 3.564820 4.835847 5.167676 22 H 3.366757 2.194930 2.732797 4.108540 4.807852 23 H 2.171892 2.744503 4.155142 4.930894 4.620372 24 H 3.422086 4.634568 5.877605 6.152814 5.295697 25 H 3.930540 5.349743 6.171821 5.848385 4.594103 26 H 3.458708 4.633370 4.890440 4.072951 2.676769 11 12 13 14 15 11 H 0.000000 12 C 2.681975 0.000000 13 C 4.045915 1.369062 0.000000 14 C 4.837699 2.415764 1.422763 0.000000 15 C 4.604063 2.808447 2.431479 1.371946 0.000000 16 H 5.565363 3.892430 3.408443 2.122317 1.084813 17 H 5.905682 3.392674 2.173431 1.086571 2.130301 18 H 4.746286 2.135955 1.086270 2.176291 3.406461 19 H 2.438127 1.087347 2.139507 3.410649 3.895692 20 C 5.389860 4.975008 5.162996 4.285267 2.915456 21 O 6.245949 6.033194 6.235091 5.319215 3.955977 22 H 5.866967 5.068567 5.032470 4.000592 2.718091 23 H 5.561099 6.341466 6.988969 6.471343 5.161101 24 H 5.900973 7.557289 8.511664 8.318516 7.135545 25 H 4.738523 7.059299 8.271740 8.501016 7.592313 26 H 2.428965 5.014452 6.338048 6.882939 6.287835 16 17 18 19 20 16 H 0.000000 17 H 2.436434 0.000000 18 H 4.290651 2.494953 0.000000 19 H 4.979582 4.301081 2.475232 0.000000 20 C 2.572747 4.913648 6.218422 5.934455 0.000000 21 O 3.468417 5.875756 7.284702 6.969643 1.218011 22 H 2.174332 4.472833 6.027367 6.081809 1.110914 23 H 5.091853 7.280216 8.074022 7.040925 2.616299 24 H 7.292738 9.254237 9.555065 7.972668 4.968441 25 H 8.081642 9.552956 9.190944 7.131953 6.259366 26 H 7.043603 7.969210 7.130644 4.866591 5.954786 21 22 23 24 25 21 O 0.000000 22 H 2.012823 0.000000 23 H 2.282618 3.548848 0.000000 24 H 4.720960 5.867479 2.450921 0.000000 25 H 6.395228 7.113949 4.300638 2.494638 0.000000 26 H 6.490276 6.670221 4.983142 4.301209 2.475398 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9653469 0.4443952 0.3055822 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7657852151 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000118 0.000095 -0.000028 Rot= 1.000000 0.000129 -0.000008 0.000221 Ang= 0.03 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) = -652.842812959 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000136 -0.000008422 -0.000008253 2 6 0.000001575 0.000009823 0.000003680 3 6 -0.000003741 0.000000255 0.000001569 4 6 -0.000000719 0.000004625 -0.000001770 5 6 0.000001200 -0.000001122 0.000007470 6 6 0.000650332 -0.004162965 0.000010587 7 6 -0.000281536 0.008038667 0.001581051 8 6 0.000001933 -0.000023405 0.000009699 9 6 0.000003987 0.000011201 -0.000009801 10 6 0.000000239 -0.000004639 0.000009112 11 1 0.000000127 -0.000000064 0.000001280 12 6 -0.000002195 0.000005473 0.000004471 13 6 -0.000000986 0.000001071 -0.000002268 14 6 0.000001249 0.000001038 -0.000001901 15 6 0.000010699 0.000009680 0.000013581 16 1 0.000011365 0.000001767 -0.000002780 17 1 0.000000358 -0.000001461 -0.000000131 18 1 0.000000587 -0.000002438 0.000000736 19 1 0.000001306 -0.000001807 0.000000902 20 6 -0.001834161 -0.007720810 -0.004888884 21 8 0.001457396 0.003837275 0.003290323 22 1 -0.000018714 0.000020679 -0.000017908 23 1 -0.000000860 -0.000002773 0.000002420 24 1 0.000001226 -0.000005068 -0.000001026 25 1 0.000000382 -0.000001926 -0.000000777 26 1 -0.000001183 -0.000004655 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.008038667 RMS 0.001599306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005622266 RMS 0.000625012 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 9 out of 61 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= -7.98D-07 DEPred=-7.89D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.04D-02 DXMaxT set to 5.75D-01 ITU= 0 1 0 Eigenvalues --- 0.01061 0.01529 0.01645 0.01696 0.01799 Eigenvalues --- 0.01842 0.01910 0.01945 0.01954 0.01994 Eigenvalues --- 0.02058 0.02087 0.02109 0.02132 0.02158 Eigenvalues --- 0.02180 0.02223 0.02239 0.02309 0.02525 Eigenvalues --- 0.02671 0.04600 0.14564 0.15277 0.15807 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.16030 0.16516 0.20491 0.21712 0.22078 Eigenvalues --- 0.22558 0.22696 0.23275 0.23619 0.24536 Eigenvalues --- 0.24959 0.26545 0.31451 0.33358 0.34959 Eigenvalues --- 0.34998 0.35125 0.35127 0.35181 0.35206 Eigenvalues --- 0.35230 0.35266 0.35626 0.35997 0.37045 Eigenvalues --- 0.37890 0.38930 0.39669 0.40215 0.40371 Eigenvalues --- 0.41589 0.41740 0.44692 0.45698 0.48104 Eigenvalues --- 0.48709 0.49324 0.50291 0.51118 0.67980 Eigenvalues --- 0.854741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.02660586D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98554 0.01446 Iteration 1 RMS(Cart)= 0.00015981 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70189 -0.00000 -0.00000 0.00000 0.00000 2.70189 R2 2.73152 -0.00000 -0.00000 0.00000 0.00000 2.73152 R3 2.64193 0.00005 -0.00000 -0.00000 -0.00000 2.64193 R4 2.58561 0.00000 0.00000 -0.00000 -0.00000 2.58561 R5 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R6 2.68995 0.00001 -0.00000 0.00001 0.00001 2.68996 R7 2.05306 -0.00000 -0.00000 -0.00000 -0.00000 2.05306 R8 2.59151 0.00000 -0.00000 0.00000 -0.00000 2.59151 R9 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R10 2.70559 -0.00000 -0.00000 -0.00000 -0.00000 2.70559 R11 2.04536 -0.00000 0.00000 0.00001 0.00001 2.04536 R12 2.68304 -0.00004 0.00000 -0.00002 -0.00002 2.68302 R13 2.68108 -0.00009 -0.00000 -0.00004 -0.00004 2.68104 R14 2.81274 0.00002 -0.00000 0.00005 0.00004 2.81279 R15 2.72738 -0.00002 0.00000 -0.00003 -0.00003 2.72735 R16 2.70569 -0.00002 -0.00000 -0.00001 -0.00001 2.70567 R17 2.64281 0.00005 -0.00000 0.00001 0.00001 2.64282 R18 2.70052 -0.00000 -0.00000 -0.00000 -0.00000 2.70052 R19 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R20 2.58715 0.00001 0.00000 0.00001 0.00001 2.58716 R21 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R22 2.68863 0.00001 -0.00000 0.00001 0.00001 2.68864 R23 2.05275 -0.00000 -0.00000 -0.00000 -0.00000 2.05275 R24 2.59260 0.00000 -0.00000 -0.00000 -0.00000 2.59260 R25 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R26 2.05000 0.00001 -0.00000 0.00002 0.00002 2.05001 R27 2.30171 -0.00004 0.00000 -0.00006 -0.00006 2.30165 R28 2.09932 0.00003 -0.00000 0.00007 0.00007 2.09939 A1 2.08454 -0.00001 0.00000 -0.00001 -0.00000 2.08453 A2 2.11282 0.00001 -0.00000 -0.00002 -0.00002 2.11280 A3 2.08581 -0.00000 -0.00000 0.00002 0.00002 2.08584 A4 2.11030 -0.00000 -0.00000 0.00000 0.00000 2.11030 A5 2.06420 -0.00000 0.00000 -0.00001 -0.00001 2.06419 A6 2.10869 0.00000 0.00000 0.00001 0.00001 2.10870 A7 2.09162 0.00001 0.00000 -0.00000 -0.00000 2.09162 A8 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A9 2.08987 -0.00000 -0.00000 0.00000 -0.00000 2.08987 A10 2.11450 0.00000 0.00000 0.00000 0.00000 2.11451 A11 2.08262 0.00000 0.00000 0.00000 0.00000 2.08263 A12 2.08604 -0.00000 -0.00000 -0.00001 -0.00001 2.08603 A13 2.11113 -0.00002 -0.00000 -0.00001 -0.00001 2.11113 A14 2.09743 0.00001 0.00000 0.00001 0.00001 2.09744 A15 2.07443 0.00001 -0.00000 -0.00001 -0.00001 2.07441 A16 2.05426 0.00003 -0.00000 0.00001 0.00001 2.05427 A17 2.07671 -0.00012 0.00000 -0.00003 -0.00002 2.07668 A18 2.15218 0.00009 -0.00000 0.00002 0.00002 2.15220 A19 2.10784 0.00019 -0.00000 0.00001 0.00000 2.10784 A20 2.10053 0.00005 0.00000 0.00008 0.00008 2.10061 A21 2.06544 -0.00006 -0.00001 -0.00008 -0.00008 2.06535 A22 2.08447 -0.00009 0.00000 0.00004 0.00004 2.08450 A23 2.14703 0.00005 -0.00000 -0.00007 -0.00007 2.14696 A24 2.05118 0.00004 -0.00000 0.00004 0.00004 2.05121 A25 2.07996 -0.00001 0.00000 -0.00003 -0.00002 2.07994 A26 2.08537 -0.00002 -0.00000 -0.00001 -0.00001 2.08536 A27 2.11786 0.00003 -0.00000 0.00003 0.00003 2.11789 A28 2.13144 0.00002 -0.00000 -0.00001 -0.00001 2.13143 A29 2.07584 -0.00001 0.00000 -0.00000 -0.00000 2.07584 A30 2.07590 -0.00001 0.00000 0.00002 0.00002 2.07592 A31 2.11181 -0.00001 0.00000 -0.00001 -0.00001 2.11179 A32 2.06445 0.00000 -0.00000 0.00001 0.00001 2.06445 A33 2.10692 0.00000 0.00000 0.00001 0.00001 2.10693 A34 2.09128 0.00001 -0.00000 0.00002 0.00002 2.09130 A35 2.10250 -0.00000 0.00000 -0.00001 -0.00001 2.10249 A36 2.08936 -0.00000 -0.00000 -0.00001 -0.00001 2.08935 A37 2.11034 -0.00000 0.00000 -0.00001 -0.00001 2.11033 A38 2.08433 0.00000 0.00000 -0.00000 -0.00000 2.08433 A39 2.08844 0.00000 -0.00000 0.00001 0.00001 2.08845 A40 2.11617 -0.00002 0.00000 -0.00002 -0.00002 2.11615 A41 2.08899 0.00001 -0.00000 0.00001 0.00000 2.08900 A42 2.07774 0.00002 0.00000 0.00001 0.00001 2.07776 A43 2.19941 0.00008 -0.00000 0.00012 0.00012 2.19953 A44 1.99731 -0.00000 0.00001 -0.00018 -0.00017 1.99714 A45 2.08617 0.00003 -0.00001 0.00006 0.00005 2.08622 D1 -0.00124 -0.00004 -0.00000 -0.00013 -0.00014 -0.00138 D2 3.13896 0.00001 0.00000 0.00006 0.00007 3.13903 D3 -3.13750 -0.00014 -0.00000 -0.00013 -0.00013 -3.13763 D4 0.00271 -0.00009 0.00000 0.00007 0.00007 0.00278 D5 0.00537 0.00006 0.00000 0.00014 0.00014 0.00551 D6 -3.12725 0.00014 -0.00001 -0.00007 -0.00007 -3.12733 D7 -3.14147 0.00016 0.00000 0.00013 0.00014 -3.14134 D8 0.00909 0.00024 -0.00000 -0.00008 -0.00008 0.00901 D9 3.13541 0.00028 0.00001 0.00002 0.00003 3.13544 D10 -0.00553 0.00005 0.00001 0.00004 0.00005 -0.00549 D11 -0.00084 0.00018 0.00001 0.00003 0.00004 -0.00080 D12 3.14140 -0.00005 0.00001 0.00004 0.00005 3.14145 D13 -0.00147 -0.00001 0.00000 0.00005 0.00005 -0.00142 D14 -3.14116 0.00002 0.00001 0.00015 0.00016 -3.14101 D15 3.14155 -0.00006 -0.00001 -0.00015 -0.00016 3.14139 D16 0.00185 -0.00003 0.00000 -0.00006 -0.00005 0.00180 D17 -0.00015 0.00003 0.00000 0.00002 0.00003 -0.00013 D18 -3.13488 0.00001 0.00001 0.00017 0.00018 -3.13470 D19 3.13955 0.00000 -0.00001 -0.00007 -0.00008 3.13948 D20 0.00483 -0.00002 -0.00000 0.00008 0.00008 0.00490 D21 0.00454 -0.00000 -0.00000 -0.00001 -0.00002 0.00453 D22 -3.11554 -0.00005 0.00001 0.00010 0.00011 -3.11543 D23 3.13926 0.00001 -0.00001 -0.00016 -0.00017 3.13909 D24 0.01917 -0.00003 -0.00000 -0.00004 -0.00004 0.01913 D25 -0.00705 -0.00004 0.00000 -0.00007 -0.00007 -0.00711 D26 3.12516 -0.00012 0.00001 0.00015 0.00016 3.12532 D27 3.11331 -0.00000 -0.00001 -0.00018 -0.00019 3.11312 D28 -0.03767 -0.00008 -0.00000 0.00004 0.00003 -0.03763 D29 -0.00345 -0.00065 -0.00001 -0.00001 -0.00001 -0.00346 D30 2.98895 0.00081 -0.00004 0.00002 -0.00002 2.98893 D31 -3.13554 -0.00057 -0.00001 -0.00023 -0.00024 -3.13578 D32 -0.14313 0.00089 -0.00005 -0.00020 -0.00025 -0.14339 D33 -0.01011 0.00066 0.00002 0.00013 0.00014 -0.00997 D34 -3.11659 0.00056 0.00003 -0.00008 -0.00004 -3.11664 D35 -3.00546 -0.00079 0.00005 0.00009 0.00014 -3.00532 D36 0.17125 -0.00088 0.00006 -0.00011 -0.00005 0.17120 D37 0.83776 -0.00562 -0.00000 0.00000 -0.00000 0.83776 D38 -2.33022 -0.00073 -0.00002 0.00015 0.00013 -2.33009 D39 -2.44945 -0.00417 -0.00003 0.00002 -0.00001 -2.44946 D40 0.66576 0.00072 -0.00006 0.00018 0.00012 0.66588 D41 0.01819 -0.00024 -0.00001 -0.00017 -0.00019 0.01800 D42 -3.12567 -0.00015 -0.00001 -0.00007 -0.00007 -3.12574 D43 3.12658 -0.00015 -0.00003 0.00002 -0.00001 3.12657 D44 -0.01727 -0.00006 -0.00002 0.00012 0.00010 -0.01717 D45 3.13108 0.00013 -0.00000 0.00005 0.00005 3.13113 D46 0.01542 0.00008 0.00002 0.00011 0.00012 0.01554 D47 0.02397 0.00004 0.00002 -0.00015 -0.00013 0.02384 D48 -3.09169 -0.00001 0.00003 -0.00009 -0.00006 -3.09175 D49 -0.01282 -0.00018 -0.00000 0.00010 0.00010 -0.01273 D50 3.12812 0.00005 0.00000 0.00008 0.00008 3.12820 D51 3.13108 -0.00027 -0.00001 -0.00001 -0.00002 3.13106 D52 -0.01116 -0.00005 -0.00001 -0.00003 -0.00003 -0.01120 D53 0.00068 0.00004 0.00001 -0.00002 -0.00000 0.00068 D54 3.13799 -0.00001 0.00000 -0.00012 -0.00011 3.13788 D55 3.13996 0.00013 0.00002 0.00009 0.00011 3.14007 D56 -0.00592 0.00009 0.00001 -0.00001 0.00000 -0.00592 D57 0.01009 0.00001 0.00001 -0.00008 -0.00007 0.01001 D58 3.14098 -0.00002 -0.00000 -0.00012 -0.00012 3.14086 D59 -3.12712 0.00005 0.00001 0.00003 0.00004 -3.12708 D60 0.00377 0.00003 0.00001 -0.00001 -0.00001 0.00377 D61 -0.00362 -0.00003 -0.00001 0.00005 0.00004 -0.00357 D62 3.12462 -0.00001 -0.00002 0.00003 0.00001 3.12463 D63 -3.13459 -0.00000 -0.00000 0.00010 0.00009 -3.13450 D64 -0.00635 0.00002 -0.00001 0.00007 0.00006 -0.00630 D65 -0.01392 0.00001 0.00000 0.00006 0.00006 -0.01386 D66 3.10190 0.00005 -0.00002 0.00001 -0.00001 3.10189 D67 3.14106 -0.00001 0.00001 0.00009 0.00010 3.14115 D68 -0.02631 0.00003 -0.00001 0.00004 0.00003 -0.02628 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-3.472576D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4298 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4455 -DE/DX = 0.0 ! ! R3 R(1,10) 1.398 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3682 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4235 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3714 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4317 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0824 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4198 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4188 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.4884 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4433 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4318 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3985 -DE/DX = 0.0001 ! ! R18 R(9,12) 1.4291 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3691 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4228 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0863 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3719 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0848 -DE/DX = 0.0 ! ! R27 R(20,21) 1.218 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4352 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.0558 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5083 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9111 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2699 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8189 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.8409 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.4184 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.7406 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1522 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3256 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.5211 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.959 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.1739 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.8558 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.7004 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9865 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.3109 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 120.7703 -DE/DX = 0.0002 ! ! A20 A(6,7,20) 120.3513 -DE/DX = 0.0001 ! ! A21 A(8,7,20) 118.3408 -DE/DX = -0.0001 ! ! A22 A(7,8,9) 119.4312 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 123.016 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.5237 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.173 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.4827 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.3442 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.1226 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9369 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9406 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.9976 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.284 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7179 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.8215 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.4642 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.7115 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.9134 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4235 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.6587 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.2474 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.6903 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.0459 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.017 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 114.4376 -DE/DX = 0.0 ! ! A45 A(21,20,22) 119.5286 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0711 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.8494 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.7654 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.1551 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) 0.3077 -DE/DX = 0.0001 ! ! D6 D(2,1,6,7) -179.1783 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) -179.9932 -DE/DX = 0.0002 ! ! D8 D(10,1,6,7) 0.5207 -DE/DX = 0.0002 ! ! D9 D(2,1,10,9) 179.6459 -DE/DX = 0.0003 ! ! D10 D(2,1,10,11) -0.3169 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.0481 -DE/DX = 0.0002 ! ! D12 D(6,1,10,11) 179.989 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0841 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9754 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.9973 -DE/DX = -0.0001 ! ! D16 D(26,2,3,25) 0.1061 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0087 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.6153 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.8832 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.2767 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2604 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.5072 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8662 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.0986 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.4038 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.0583 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) 178.3798 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -2.1582 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) -0.1978 -DE/DX = -0.0007 ! ! D30 D(1,6,7,20) 171.2545 -DE/DX = 0.0008 ! ! D31 D(5,6,7,8) -179.6534 -DE/DX = -0.0006 ! ! D32 D(5,6,7,20) -8.201 -DE/DX = 0.0009 ! ! D33 D(6,7,8,9) -0.5795 -DE/DX = 0.0007 ! ! D34 D(6,7,8,15) -178.5677 -DE/DX = 0.0006 ! ! D35 D(20,7,8,9) -172.2 -DE/DX = -0.0008 ! ! D36 D(20,7,8,15) 9.8118 -DE/DX = -0.0009 ! ! D37 D(6,7,20,21) 48.0 -DE/DX = -0.0056 ! ! D38 D(6,7,20,22) -133.5118 -DE/DX = -0.0007 ! ! D39 D(8,7,20,21) -140.3431 -DE/DX = -0.0042 ! ! D40 D(8,7,20,22) 38.1451 -DE/DX = 0.0007 ! ! D41 D(7,8,9,10) 1.0422 -DE/DX = -0.0002 ! ! D42 D(7,8,9,12) -179.0876 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) 179.14 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) -0.9898 -DE/DX = -0.0001 ! ! D45 D(7,8,15,14) 179.3975 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) 0.8835 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) 1.3733 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -177.1407 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.7347 -DE/DX = -0.0002 ! ! D50 D(8,9,10,11) 179.2281 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.3975 -DE/DX = -0.0003 ! ! D52 D(12,9,10,11) -0.6396 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.0389 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.7935 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.9063 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.3392 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) 0.5779 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9648 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.1707 -DE/DX = 0.0001 ! ! D60 D(19,12,13,18) 0.2162 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.2072 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.0276 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.5988 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.3641 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.7977 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 177.7257 -DE/DX = 0.0001 ! ! D67 D(17,14,15,8) 179.9694 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.5073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00755232 RMS(Int)= 0.00575783 Iteration 2 RMS(Cart)= 0.00016588 RMS(Int)= 0.00575572 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00575572 Iteration 1 RMS(Cart)= 0.00324233 RMS(Int)= 0.00245265 Iteration 2 RMS(Cart)= 0.00138713 RMS(Int)= 0.00273608 Iteration 3 RMS(Cart)= 0.00059226 RMS(Int)= 0.00300128 Iteration 4 RMS(Cart)= 0.00025268 RMS(Int)= 0.00313354 Iteration 5 RMS(Cart)= 0.00010777 RMS(Int)= 0.00319290 Iteration 6 RMS(Cart)= 0.00004596 RMS(Int)= 0.00321871 Iteration 7 RMS(Cart)= 0.00001960 RMS(Int)= 0.00322980 Iteration 8 RMS(Cart)= 0.00000836 RMS(Int)= 0.00323455 Iteration 9 RMS(Cart)= 0.00000356 RMS(Int)= 0.00323657 Iteration 10 RMS(Cart)= 0.00000152 RMS(Int)= 0.00323744 Iteration 11 RMS(Cart)= 0.00000065 RMS(Int)= 0.00323781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015571 -0.008397 0.008831 2 6 0 0.004350 0.024117 1.438114 3 6 0 1.187739 0.052175 2.124161 4 6 0 2.419742 0.047576 1.411342 5 6 0 2.446179 0.014557 0.040643 6 6 0 1.233073 -0.010773 -0.719524 7 6 0 1.204571 -0.028788 -2.139432 8 6 0 -0.031950 -0.033589 -2.836064 9 6 0 -1.268422 -0.047863 -2.091646 10 6 0 -1.223034 -0.029350 -0.694500 11 1 0 -2.157657 -0.026642 -0.136912 12 6 0 -2.512484 -0.075802 -2.794318 13 6 0 -2.549209 -0.089222 -4.162756 14 6 0 -1.334314 -0.087461 -4.903057 15 6 0 -0.120049 -0.068883 -4.264776 16 1 0 0.787317 -0.106580 -4.858159 17 1 0 -1.370732 -0.114096 -5.988691 18 1 0 -3.499785 -0.110865 -4.688036 19 1 0 -3.431839 -0.089621 -2.213874 20 6 0 2.454316 0.182752 -2.919782 21 8 0 3.490553 -0.445106 -2.793357 22 1 0 2.356589 0.913033 -3.751262 23 1 0 3.392173 -0.013799 -0.484520 24 1 0 3.354836 0.063620 1.964680 25 1 0 1.193521 0.076528 3.210307 26 1 0 -0.946026 0.027897 1.966403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429792 0.000000 3 C 2.434388 1.368158 0.000000 4 C 2.810857 2.415654 1.423363 0.000000 5 C 2.462062 2.813458 2.434365 1.371351 0.000000 6 C 1.445550 2.483219 2.844743 2.439708 1.431825 7 C 2.470667 3.773879 4.264396 3.753728 2.509223 8 C 2.845054 4.274722 5.108702 4.904879 3.797222 9 C 2.446058 3.752910 4.880140 5.087493 4.283552 10 C 1.397526 2.461173 3.709895 4.208361 3.742390 11 H 2.147116 2.675361 4.038606 4.832719 4.607443 12 C 3.754565 4.925232 6.156254 6.483027 5.712575 13 C 4.881393 6.156562 7.315060 7.468585 6.529414 14 C 5.086450 6.481892 7.467399 7.347299 6.224364 15 C 4.275312 5.705005 6.522537 6.219519 5.012896 16 H 4.933747 6.346115 6.995594 6.480372 5.173468 17 H 6.149627 7.554296 8.508337 8.315908 7.137103 18 H 5.849001 7.058817 8.270762 8.501077 7.598068 19 H 4.076507 5.015710 6.338703 6.884912 6.296412 20 C 3.835837 5.001874 5.202175 4.333371 2.965210 21 O 4.509531 5.502647 5.452726 4.366791 3.055088 22 H 4.540316 5.766525 6.052097 5.235024 3.897926 23 H 3.443274 3.895549 3.416006 2.131591 1.082360 24 H 3.897457 3.391841 2.172988 1.086665 2.128376 25 H 3.423239 2.134840 1.086434 2.177322 3.408777 26 H 2.167753 1.087345 2.139727 3.411286 3.900742 6 7 8 9 10 6 C 0.000000 7 C 1.420309 0.000000 8 C 2.465877 1.419262 0.000000 9 C 2.853344 2.473528 1.443337 0.000000 10 C 2.456304 2.825083 2.450509 1.398006 0.000000 11 H 3.440455 3.913396 3.435709 2.147597 1.088316 12 C 4.282311 3.774597 2.481244 1.429062 2.464564 13 C 5.115434 4.264781 2.846015 2.435492 3.713641 14 C 4.909105 3.753266 2.443668 2.812461 4.210429 15 C 3.795146 2.504658 1.431861 2.457986 3.736979 16 H 4.163674 2.751659 2.182978 3.447187 4.624233 17 H 5.878317 4.632090 3.426059 3.898951 5.296929 18 H 6.177301 5.350989 3.932130 3.424061 4.597671 19 H 4.899051 4.637407 3.456806 2.167270 2.681595 20 C 2.523890 1.488474 2.497064 3.820702 4.303459 21 O 3.096069 2.413845 3.546717 4.826804 5.176480 22 H 3.362609 2.193665 2.727416 4.101018 4.800581 23 H 2.171854 2.743093 4.153887 4.930026 4.620007 24 H 3.422333 4.634212 5.875961 6.151482 5.294976 25 H 3.930999 5.350787 6.170293 5.846995 4.593306 26 H 3.458926 4.635317 4.889070 4.071540 2.675895 11 12 13 14 15 11 H 0.000000 12 C 2.681440 0.000000 13 C 4.045324 1.368997 0.000000 14 C 4.837120 2.415574 1.422680 0.000000 15 C 4.603574 2.808209 2.431387 1.371928 0.000000 16 H 5.565018 3.892181 3.408268 2.122192 1.084821 17 H 5.905101 3.392504 2.173354 1.086572 2.130290 18 H 4.745643 2.135922 1.086269 2.176245 3.406395 19 H 2.437474 1.087346 2.139434 3.410472 3.895457 20 C 5.390593 4.975107 5.162772 4.284870 2.915422 21 O 6.255723 6.014385 6.203276 5.278076 3.917022 22 H 5.858747 5.059783 5.024012 3.993794 2.713225 23 H 5.560720 6.340661 6.988214 6.470593 5.160337 24 H 5.900204 7.555987 8.510381 8.317257 7.134319 25 H 4.737606 7.057846 8.270282 8.499619 7.591013 26 H 2.427953 5.012883 6.336442 6.881391 6.286429 16 17 18 19 20 16 H 0.000000 17 H 2.436254 0.000000 18 H 4.290478 2.494910 0.000000 19 H 4.979338 4.300931 2.475186 0.000000 20 C 2.572918 4.912975 6.218058 5.934586 0.000000 21 O 3.418405 5.826819 7.250265 6.955694 1.218185 22 H 2.174270 4.466991 6.018557 6.072461 1.110954 23 H 5.091425 7.279508 8.073293 7.040139 2.617004 24 H 7.291931 9.253038 9.553790 7.971371 4.968209 25 H 8.080760 9.551613 9.189454 7.130449 6.259303 26 H 7.042528 7.967688 7.128990 4.864955 5.954922 21 22 23 24 25 21 O 0.000000 22 H 2.011963 0.000000 23 H 2.350837 3.550078 0.000000 24 H 4.787081 5.864298 2.450708 0.000000 25 H 6.449220 7.107454 4.300462 2.494601 0.000000 26 H 6.523977 6.662013 4.982844 4.301011 2.475344 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9609624 0.4449972 0.3056136 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5215798794 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002792 -0.000561 -0.003588 Rot= 0.999999 0.000533 -0.000528 0.001139 Ang= 0.16 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) = -652.841416039 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143541 -0.000236134 0.000111790 2 6 0.000092802 -0.000016495 0.000021395 3 6 -0.000095094 0.000093852 0.000005471 4 6 0.000457077 -0.000041019 -0.000158712 5 6 -0.000309194 -0.000089711 -0.000213313 6 6 0.000793710 -0.004693612 -0.000394779 7 6 -0.001684800 0.011843563 0.005152203 8 6 0.000650802 -0.000472345 -0.000598561 9 6 0.000137893 -0.000219789 -0.000135280 10 6 -0.000224083 0.000200473 0.000195515 11 1 0.000009761 0.000017485 0.000000332 12 6 0.000062736 -0.000014046 -0.000025144 13 6 0.000000239 0.000039520 -0.000047001 14 6 0.000003318 -0.000007111 -0.000106871 15 6 0.000032895 0.000016013 -0.000001597 16 1 0.000056233 -0.000051108 -0.000024782 17 1 0.000001332 0.000009142 -0.000001133 18 1 -0.000003768 -0.000003946 -0.000000765 19 1 0.000023243 -0.000037137 0.000020936 20 6 -0.003961968 -0.015239358 -0.011945027 21 8 0.002367848 0.006320855 0.006345950 22 1 0.001037184 0.002644496 0.002038827 23 1 0.000376683 0.000002517 -0.000213626 24 1 0.000001040 -0.000025661 0.000002019 25 1 0.000028972 0.000005717 -0.000015593 26 1 0.000001595 -0.000046163 -0.000012253 ------------------------------------------------------------------- Cartesian Forces: Max 0.015239358 RMS 0.002959313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009667584 RMS 0.001180372 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01063 0.01529 0.01650 0.01696 0.01800 Eigenvalues --- 0.01842 0.01910 0.01945 0.01954 0.01994 Eigenvalues --- 0.02059 0.02087 0.02110 0.02132 0.02158 Eigenvalues --- 0.02180 0.02223 0.02239 0.02309 0.02526 Eigenvalues --- 0.02673 0.04617 0.14563 0.15275 0.15806 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.16029 0.16511 0.20489 0.21712 0.22078 Eigenvalues --- 0.22555 0.22694 0.23261 0.23616 0.24521 Eigenvalues --- 0.24947 0.26540 0.31431 0.33357 0.34959 Eigenvalues --- 0.34998 0.35125 0.35127 0.35181 0.35206 Eigenvalues --- 0.35230 0.35266 0.35624 0.35997 0.37045 Eigenvalues --- 0.37881 0.38930 0.39664 0.40215 0.40371 Eigenvalues --- 0.41589 0.41740 0.44691 0.45697 0.48100 Eigenvalues --- 0.48709 0.49320 0.50290 0.51114 0.67860 Eigenvalues --- 0.854731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.02625991D-04 EMin= 1.06333786D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01390784 RMS(Int)= 0.00055402 Iteration 2 RMS(Cart)= 0.00055356 RMS(Int)= 0.00013603 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00013602 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70191 0.00006 0.00000 0.00027 0.00027 2.70218 R2 2.73169 -0.00049 0.00000 -0.00011 -0.00011 2.73159 R3 2.64094 0.00051 0.00000 0.00114 0.00114 2.64208 R4 2.58544 0.00030 0.00000 0.00022 0.00022 2.58567 R5 2.05478 -0.00001 0.00000 0.00002 0.00002 2.05480 R6 2.68977 0.00031 0.00000 0.00105 0.00105 2.69081 R7 2.05306 -0.00002 0.00000 -0.00002 -0.00002 2.05304 R8 2.59148 -0.00021 0.00000 -0.00072 -0.00072 2.59076 R9 2.05350 0.00000 0.00000 -0.00006 -0.00006 2.05344 R10 2.70576 -0.00023 0.00000 0.00009 0.00009 2.70585 R11 2.04536 0.00043 0.00000 0.00102 0.00102 2.04638 R12 2.68400 -0.00150 0.00000 -0.00456 -0.00455 2.67944 R13 2.68202 -0.00080 0.00000 -0.00477 -0.00477 2.67725 R14 2.81281 0.00051 0.00000 0.00486 0.00486 2.81767 R15 2.72751 0.00000 0.00000 -0.00076 -0.00076 2.72675 R16 2.70582 -0.00001 0.00000 -0.00067 -0.00066 2.70516 R17 2.64185 0.00080 0.00000 0.00162 0.00161 2.64346 R18 2.70054 -0.00001 0.00000 -0.00011 -0.00011 2.70043 R19 2.05662 -0.00001 0.00000 -0.00005 -0.00005 2.05657 R20 2.58703 0.00018 0.00000 0.00061 0.00060 2.58763 R21 2.05479 -0.00001 0.00000 -0.00001 -0.00001 2.05477 R22 2.68848 0.00010 0.00000 0.00079 0.00079 2.68927 R23 2.05275 0.00000 0.00000 0.00004 0.00004 2.05279 R24 2.59257 0.00001 0.00000 -0.00027 -0.00027 2.59230 R25 2.05332 0.00000 0.00000 -0.00003 -0.00003 2.05329 R26 2.05001 0.00006 0.00000 0.00093 0.00093 2.05094 R27 2.30204 -0.00058 0.00000 -0.00274 -0.00274 2.29930 R28 2.09940 0.00012 0.00000 0.00227 0.00227 2.10167 A1 2.08482 -0.00039 0.00000 -0.00230 -0.00230 2.08252 A2 2.11235 0.00081 0.00000 0.00265 0.00265 2.11500 A3 2.08600 -0.00042 0.00000 -0.00034 -0.00034 2.08565 A4 2.11038 -0.00006 0.00000 0.00024 0.00024 2.11061 A5 2.06415 0.00002 0.00000 0.00001 0.00001 2.06416 A6 2.10866 0.00004 0.00000 -0.00024 -0.00024 2.10841 A7 2.09149 0.00016 0.00000 0.00133 0.00133 2.09282 A8 2.10177 -0.00005 0.00000 -0.00055 -0.00055 2.10121 A9 2.08993 -0.00011 0.00000 -0.00078 -0.00078 2.08915 A10 2.11452 -0.00025 0.00000 -0.00130 -0.00130 2.11322 A11 2.08262 0.00013 0.00000 0.00031 0.00031 2.08293 A12 2.08602 0.00013 0.00000 0.00098 0.00098 2.08700 A13 2.11151 -0.00014 0.00000 -0.00061 -0.00060 2.11090 A14 2.09723 0.00008 0.00000 -0.00053 -0.00053 2.09669 A15 2.07423 0.00007 0.00000 0.00113 0.00113 2.07536 A16 2.05365 0.00069 0.00000 0.00262 0.00261 2.05626 A17 2.07877 0.00008 0.00000 -0.00208 -0.00207 2.07669 A18 2.15075 -0.00077 0.00000 -0.00052 -0.00052 2.15022 A19 2.10392 0.00122 0.00000 0.00506 0.00504 2.10897 A20 2.10071 -0.00134 0.00000 -0.00195 -0.00199 2.09872 A21 2.06537 0.00042 0.00000 -0.00081 -0.00085 2.06453 A22 2.08662 -0.00080 0.00000 -0.00172 -0.00171 2.08490 A23 2.14534 0.00043 0.00000 -0.00213 -0.00214 2.14320 A24 2.05068 0.00037 0.00000 0.00400 0.00400 2.05468 A25 2.08002 0.00004 0.00000 -0.00046 -0.00046 2.07956 A26 2.08560 -0.00028 0.00000 -0.00265 -0.00265 2.08296 A27 2.11755 0.00023 0.00000 0.00311 0.00311 2.12066 A28 2.13082 -0.00012 0.00000 -0.00040 -0.00041 2.13041 A29 2.07613 0.00006 0.00000 0.00007 0.00007 2.07620 A30 2.07622 0.00007 0.00000 0.00035 0.00035 2.07657 A31 2.11186 0.00005 0.00000 -0.00019 -0.00019 2.11167 A32 2.06442 -0.00005 0.00000 0.00045 0.00045 2.06487 A33 2.10690 0.00001 0.00000 -0.00026 -0.00026 2.10664 A34 2.09119 0.00009 0.00000 0.00175 0.00175 2.09294 A35 2.10254 -0.00005 0.00000 -0.00092 -0.00091 2.10163 A36 2.08941 -0.00004 0.00000 -0.00084 -0.00084 2.08857 A37 2.11033 -0.00008 0.00000 -0.00124 -0.00124 2.10909 A38 2.08433 0.00004 0.00000 0.00013 0.00013 2.08446 A39 2.08845 0.00004 0.00000 0.00112 0.00112 2.08956 A40 2.11649 -0.00014 0.00000 -0.00161 -0.00161 2.11488 A41 2.08884 0.00006 0.00000 -0.00156 -0.00156 2.08727 A42 2.07755 0.00008 0.00000 0.00319 0.00319 2.08074 A43 2.19759 0.00011 0.00000 0.00043 -0.00050 2.19709 A44 1.99538 0.00068 0.00000 0.00102 0.00009 1.99546 A45 2.08438 0.00039 0.00000 0.00663 0.00570 2.09008 D1 -0.00067 -0.00006 0.00000 -0.00219 -0.00218 -0.00285 D2 3.13892 0.00001 0.00000 0.00050 0.00050 3.13942 D3 -3.13512 -0.00018 0.00000 -0.00332 -0.00331 -3.13844 D4 0.00446 -0.00011 0.00000 -0.00063 -0.00063 0.00383 D5 0.00435 0.00014 0.00000 0.00358 0.00358 0.00794 D6 -3.13001 0.00016 0.00000 0.00047 0.00047 -3.12954 D7 3.13892 0.00026 0.00000 0.00471 0.00471 -3.13956 D8 0.00456 0.00029 0.00000 0.00160 0.00159 0.00615 D9 3.13030 0.00042 0.00000 0.00262 0.00262 3.13292 D10 -0.00638 0.00007 0.00000 0.00037 0.00037 -0.00601 D11 -0.00415 0.00030 0.00000 0.00150 0.00150 -0.00265 D12 -3.14083 -0.00005 0.00000 -0.00075 -0.00075 -3.14158 D13 -0.00126 -0.00005 0.00000 -0.00055 -0.00054 -0.00180 D14 -3.14132 0.00003 0.00000 0.00148 0.00149 -3.13983 D15 -3.14080 -0.00012 0.00000 -0.00330 -0.00330 3.13909 D16 0.00233 -0.00005 0.00000 -0.00127 -0.00127 0.00106 D17 -0.00069 0.00008 0.00000 0.00185 0.00185 0.00116 D18 -3.13485 0.00005 0.00000 0.00299 0.00299 -3.13186 D19 3.13938 0.00001 0.00000 -0.00016 -0.00016 3.13922 D20 0.00522 -0.00002 0.00000 0.00097 0.00097 0.00619 D21 0.00460 -0.00000 0.00000 -0.00034 -0.00034 0.00426 D22 -3.11450 -0.00007 0.00000 0.00007 0.00007 -3.11443 D23 3.13875 0.00003 0.00000 -0.00148 -0.00148 3.13727 D24 0.01965 -0.00004 0.00000 -0.00107 -0.00107 0.01857 D25 -0.00633 -0.00011 0.00000 -0.00236 -0.00237 -0.00870 D26 3.12770 -0.00013 0.00000 0.00088 0.00088 3.12858 D27 3.11306 -0.00004 0.00000 -0.00279 -0.00279 3.11027 D28 -0.03609 -0.00006 0.00000 0.00046 0.00046 -0.03563 D29 0.00874 -0.00085 0.00000 -0.00448 -0.00449 0.00425 D30 2.97376 0.00125 0.00000 0.01076 0.01077 2.98452 D31 -3.12519 -0.00083 0.00000 -0.00779 -0.00780 -3.13299 D32 -0.16017 0.00127 0.00000 0.00745 0.00746 -0.15271 D33 -0.02218 0.00085 0.00000 0.00434 0.00435 -0.01783 D34 -3.12715 0.00075 0.00000 -0.00088 -0.00086 -3.12800 D35 -2.99071 -0.00103 0.00000 -0.01046 -0.01048 -3.00119 D36 0.18751 -0.00113 0.00000 -0.01568 -0.01569 0.17182 D37 0.94247 -0.00967 0.00000 0.00000 0.00000 0.94248 D38 -2.31647 0.00225 0.00000 0.08136 0.08139 -2.23507 D39 -2.37185 -0.00753 0.00000 0.01550 0.01547 -2.35638 D40 0.65239 0.00439 0.00000 0.09686 0.09686 0.74925 D41 0.02241 -0.00027 0.00000 -0.00132 -0.00132 0.02110 D42 -3.12300 -0.00018 0.00000 -0.00072 -0.00072 -3.12372 D43 3.12934 -0.00018 0.00000 0.00350 0.00351 3.13285 D44 -0.01607 -0.00009 0.00000 0.00410 0.00411 -0.01197 D45 3.12878 0.00014 0.00000 0.00150 0.00150 3.13028 D46 0.01403 0.00010 0.00000 0.00060 0.00061 0.01463 D47 0.02311 0.00008 0.00000 -0.00351 -0.00352 0.01959 D48 -3.09165 0.00003 0.00000 -0.00441 -0.00441 -3.09605 D49 -0.00933 -0.00031 0.00000 -0.00165 -0.00165 -0.01098 D50 3.12735 0.00004 0.00000 0.00060 0.00060 3.12795 D51 3.13616 -0.00041 0.00000 -0.00225 -0.00225 3.13391 D52 -0.01034 -0.00005 0.00000 0.00000 0.00000 -0.01034 D53 -0.00001 0.00004 0.00000 -0.00194 -0.00193 -0.00194 D54 3.13798 -0.00002 0.00000 -0.00279 -0.00279 3.13519 D55 3.13768 0.00013 0.00000 -0.00133 -0.00133 3.13635 D56 -0.00752 0.00008 0.00000 -0.00219 -0.00219 -0.00970 D57 0.00988 0.00003 0.00000 -0.00103 -0.00102 0.00885 D58 3.14116 -0.00002 0.00000 -0.00101 -0.00101 3.14015 D59 -3.12803 0.00009 0.00000 -0.00015 -0.00015 -3.12818 D60 0.00326 0.00004 0.00000 -0.00014 -0.00014 0.00312 D61 -0.00304 -0.00004 0.00000 0.00170 0.00170 -0.00133 D62 3.12476 -0.00002 0.00000 0.00200 0.00200 3.12676 D63 -3.13440 0.00000 0.00000 0.00169 0.00169 -3.13271 D64 -0.00661 0.00002 0.00000 0.00199 0.00199 -0.00462 D65 -0.01395 -0.00001 0.00000 0.00070 0.00069 -0.01326 D66 3.10098 0.00003 0.00000 0.00151 0.00151 3.10249 D67 3.14148 -0.00003 0.00000 0.00040 0.00040 -3.14131 D68 -0.02678 0.00001 0.00000 0.00122 0.00122 -0.02557 Item Value Threshold Converged? Maximum Force 0.003521 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.094465 0.001800 NO RMS Displacement 0.013991 0.001200 NO Predicted change in Energy=-3.066515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018445 -0.003686 0.009016 2 6 0 0.006773 0.029745 1.438335 3 6 0 1.192668 0.054677 2.120397 4 6 0 2.423659 0.045223 1.404776 5 6 0 2.445371 0.012723 0.034361 6 6 0 1.229136 -0.007525 -0.721038 7 6 0 1.195760 -0.025806 -2.138426 8 6 0 -0.037475 -0.034998 -2.835703 9 6 0 -1.273461 -0.048002 -2.091234 10 6 0 -1.227168 -0.025488 -0.693321 11 1 0 -2.161216 -0.022388 -0.134828 12 6 0 -2.515701 -0.079511 -2.796855 13 6 0 -2.548816 -0.095194 -4.165681 14 6 0 -1.332936 -0.090996 -4.905158 15 6 0 -0.120183 -0.069788 -4.264398 16 1 0 0.790813 -0.104111 -4.853304 17 1 0 -1.368231 -0.117567 -5.990814 18 1 0 -3.498446 -0.120497 -4.692547 19 1 0 -3.436675 -0.095036 -2.219037 20 6 0 2.449017 0.171198 -2.921853 21 8 0 3.476453 -0.468411 -2.796456 22 1 0 2.382691 0.961765 -3.701273 23 1 0 3.390226 -0.019473 -0.493732 24 1 0 3.360088 0.056001 1.955917 25 1 0 1.201629 0.078355 3.206527 26 1 0 -0.941646 0.034207 1.970143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429932 0.000000 3 C 2.434775 1.368276 0.000000 4 C 2.813256 2.417169 1.423918 0.000000 5 C 2.464000 2.813928 2.433633 1.370972 0.000000 6 C 1.445493 2.481622 2.842349 2.439006 1.431875 7 C 2.467041 3.769615 4.259585 3.750608 2.506794 8 C 2.844955 4.274757 5.107272 4.903599 3.795269 9 C 2.447056 3.755383 4.881616 5.089153 4.283871 10 C 1.398129 2.463659 3.712014 4.211360 3.744132 11 H 2.147675 2.679130 4.042341 4.836945 4.609826 12 C 3.756987 4.930684 6.160306 6.485872 5.712838 13 C 4.882545 6.160490 7.316826 7.468281 6.526401 14 C 5.087693 6.484543 7.467150 7.344782 6.219743 15 C 4.275136 5.705014 6.519561 6.214812 5.006815 16 H 4.930228 6.341716 6.987075 6.469317 5.161442 17 H 6.150842 7.556758 8.507622 8.312622 7.131850 18 H 5.850534 7.063770 8.273660 8.501538 7.595418 19 H 4.081282 5.024865 6.346962 6.891677 6.299831 20 C 3.835224 4.999580 5.197718 4.328536 2.960461 21 O 4.505658 5.497299 5.446535 4.361484 3.050926 22 H 4.523692 5.738398 6.010890 5.187818 3.854812 23 H 3.445583 3.896545 3.415909 2.131378 1.082900 24 H 3.899804 3.393126 2.173652 1.086633 2.128605 25 H 3.423359 2.134607 1.086425 2.177329 3.407907 26 H 2.167892 1.087354 2.139695 3.412483 3.901230 6 7 8 9 10 6 C 0.000000 7 C 1.417899 0.000000 8 C 2.465130 1.416739 0.000000 9 C 2.853431 2.469772 1.442937 0.000000 10 C 2.456526 2.821154 2.450563 1.398861 0.000000 11 H 3.440690 3.909438 3.435864 2.148555 1.088288 12 C 4.282289 3.769795 2.478930 1.429004 2.467405 13 C 5.113333 4.258689 2.842411 2.435588 3.716032 14 C 4.906938 3.748781 2.442130 2.814881 4.213674 15 C 3.792089 2.500679 1.431509 2.460318 3.738979 16 H 4.156571 2.746030 2.182098 3.448682 4.624272 17 H 5.876136 4.628539 3.425267 3.901352 5.300171 18 H 6.175409 5.344911 3.928549 3.423834 4.600167 19 H 4.901168 4.633654 3.455205 2.167496 2.685995 20 C 2.522625 1.491047 2.496514 3.820317 4.303414 21 O 3.093576 2.414635 3.540773 4.820349 5.171403 22 H 3.339463 2.196950 2.756801 4.120595 4.801408 23 H 2.173045 2.742396 4.151410 4.929788 4.621710 24 H 3.422146 4.631917 5.874635 6.153050 5.297926 25 H 3.928599 5.345971 6.169017 5.848787 4.595503 26 H 3.457816 4.631678 4.890652 4.075738 2.679389 11 12 13 14 15 11 H 0.000000 12 C 2.686133 0.000000 13 C 4.050100 1.369316 0.000000 14 C 4.842190 2.417438 1.423099 0.000000 15 C 4.606670 2.809321 2.430772 1.371785 0.000000 16 H 5.566433 3.893921 3.409697 2.124422 1.085312 17 H 5.910200 3.394041 2.173797 1.086555 2.130827 18 H 4.750854 2.135677 1.086289 2.176123 3.405664 19 H 2.444586 1.087340 2.139559 3.411888 3.896570 20 C 5.390662 4.972615 5.157171 4.278483 2.908829 21 O 6.250321 6.004760 6.190148 5.264910 3.905065 22 H 5.859623 5.088857 5.064840 4.045186 2.765066 23 H 5.563033 6.339397 6.982920 6.463285 5.152031 24 H 5.904419 7.558578 8.509523 8.313870 7.128844 25 H 4.741680 7.062864 8.273174 8.500125 7.588402 26 H 2.433404 5.021439 6.344137 6.887565 6.289286 16 17 18 19 20 16 H 0.000000 17 H 2.440406 0.000000 18 H 4.292302 2.494659 0.000000 19 H 4.981074 4.301775 2.474412 0.000000 20 C 2.560457 4.906455 6.212307 5.933481 0.000000 21 O 3.402352 5.813603 7.236395 6.947241 1.216736 22 H 2.235474 4.525083 6.061493 6.097448 1.112157 23 H 5.076414 7.271207 8.068089 7.041943 2.611130 24 H 7.279582 9.248658 9.553676 7.978035 4.963463 25 H 8.072357 9.551631 9.193781 7.140075 6.254729 26 H 7.041305 7.973823 7.138109 4.877612 5.953737 21 22 23 24 25 21 O 0.000000 22 H 2.015046 0.000000 23 H 2.347662 3.502324 0.000000 24 H 4.782636 5.812015 2.450997 0.000000 25 H 6.442793 7.063499 4.300168 2.494688 0.000000 26 H 6.518642 6.639016 4.983842 4.301813 2.474716 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9627662 0.4450299 0.3059109 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7330718329 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002330 0.003079 -0.002247 Rot= 0.999999 0.000871 -0.000263 0.001045 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.841722974 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019559 0.000080872 0.000059232 2 6 0.000005149 -0.000114852 -0.000021402 3 6 0.000027032 -0.000003395 -0.000011130 4 6 0.000014238 -0.000044046 0.000017731 5 6 0.000001457 -0.000020877 -0.000023094 6 6 0.000827640 -0.004808987 -0.000017364 7 6 -0.000269141 0.008851116 0.002039199 8 6 0.000134485 0.000080986 -0.000171941 9 6 -0.000045845 -0.000092735 0.000110038 10 6 -0.000019363 0.000046319 -0.000072748 11 1 0.000000415 0.000007320 -0.000014539 12 6 0.000006587 -0.000065275 -0.000051258 13 6 -0.000013890 -0.000006377 0.000025905 14 6 0.000000141 -0.000015440 0.000006021 15 6 -0.000129981 -0.000071096 -0.000054439 16 1 -0.000065466 0.000004193 -0.000001870 17 1 -0.000002187 0.000015842 0.000002487 18 1 -0.000006680 0.000031746 -0.000005229 19 1 -0.000008714 0.000023346 -0.000000097 20 6 -0.002618847 -0.007691828 -0.006109114 21 8 0.002030551 0.003735552 0.004114342 22 1 0.000144324 -0.000103325 0.000166387 23 1 0.000002254 0.000053129 -0.000007025 24 1 -0.000007472 0.000037279 0.000006089 25 1 0.000002748 0.000030800 0.000006058 26 1 0.000010126 0.000039731 0.000007760 ------------------------------------------------------------------- Cartesian Forces: Max 0.008851116 RMS 0.001772124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006345267 RMS 0.000708918 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-04 DEPred=-3.07D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 9.6679D-01 3.9509D-01 Trust test= 1.00D+00 RLast= 1.32D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.01530 0.01651 0.01697 0.01802 Eigenvalues --- 0.01845 0.01910 0.01942 0.01954 0.01994 Eigenvalues --- 0.02059 0.02090 0.02110 0.02134 0.02158 Eigenvalues --- 0.02180 0.02223 0.02238 0.02308 0.02526 Eigenvalues --- 0.02661 0.04643 0.14560 0.15276 0.15797 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16029 0.16504 0.20488 0.21721 0.22076 Eigenvalues --- 0.22559 0.22695 0.23282 0.23614 0.24523 Eigenvalues --- 0.24924 0.26547 0.31421 0.33351 0.34941 Eigenvalues --- 0.34997 0.35125 0.35128 0.35181 0.35205 Eigenvalues --- 0.35230 0.35265 0.35627 0.35998 0.37052 Eigenvalues --- 0.37891 0.38930 0.39667 0.40215 0.40370 Eigenvalues --- 0.41589 0.41740 0.44691 0.45695 0.48145 Eigenvalues --- 0.48711 0.49369 0.50290 0.51179 0.67620 Eigenvalues --- 0.855061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.18561809D-06 EMin= 1.05184573D-02 Quartic linear search produced a step of 0.02135. Iteration 1 RMS(Cart)= 0.00219795 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70218 0.00000 0.00001 -0.00001 -0.00000 2.70218 R2 2.73159 -0.00003 -0.00000 0.00007 0.00007 2.73165 R3 2.64208 0.00008 0.00002 0.00006 0.00009 2.64217 R4 2.58567 0.00003 0.00000 0.00002 0.00002 2.58569 R5 2.05480 -0.00000 0.00000 -0.00001 -0.00001 2.05479 R6 2.69081 -0.00001 0.00002 -0.00006 -0.00003 2.69078 R7 2.05304 0.00001 -0.00000 0.00002 0.00002 2.05306 R8 2.59076 0.00000 -0.00002 -0.00002 -0.00003 2.59073 R9 2.05344 -0.00000 -0.00000 -0.00001 -0.00001 2.05343 R10 2.70585 -0.00001 0.00000 0.00011 0.00011 2.70596 R11 2.04638 0.00000 0.00002 -0.00006 -0.00004 2.04634 R12 2.67944 -0.00014 -0.00010 -0.00007 -0.00017 2.67927 R13 2.67725 0.00016 -0.00010 0.00012 0.00001 2.67726 R14 2.81767 0.00005 0.00010 0.00034 0.00044 2.81811 R15 2.72675 0.00013 -0.00002 0.00036 0.00034 2.72710 R16 2.70516 0.00009 -0.00001 0.00008 0.00006 2.70522 R17 2.64346 0.00003 0.00003 -0.00013 -0.00009 2.64337 R18 2.70043 0.00003 -0.00000 0.00008 0.00008 2.70051 R19 2.05657 -0.00001 -0.00000 -0.00002 -0.00002 2.05655 R20 2.58763 -0.00005 0.00001 -0.00009 -0.00008 2.58755 R21 2.05477 0.00001 -0.00000 0.00002 0.00002 2.05479 R22 2.68927 -0.00002 0.00002 -0.00003 -0.00002 2.68925 R23 2.05279 0.00001 0.00000 0.00002 0.00002 2.05281 R24 2.59230 0.00000 -0.00001 -0.00000 -0.00001 2.59229 R25 2.05329 -0.00000 -0.00000 -0.00001 -0.00001 2.05328 R26 2.05094 -0.00005 0.00002 -0.00005 -0.00003 2.05091 R27 2.29930 0.00018 -0.00006 0.00013 0.00007 2.29937 R28 2.10167 -0.00020 0.00005 -0.00044 -0.00039 2.10128 A1 2.08252 -0.00004 -0.00005 0.00001 -0.00004 2.08248 A2 2.11500 0.00009 0.00006 0.00013 0.00019 2.11519 A3 2.08565 -0.00005 -0.00001 -0.00014 -0.00014 2.08551 A4 2.11061 0.00000 0.00001 0.00004 0.00004 2.11066 A5 2.06416 0.00001 0.00000 0.00004 0.00004 2.06419 A6 2.10841 -0.00001 -0.00001 -0.00007 -0.00008 2.10833 A7 2.09282 0.00002 0.00003 0.00000 0.00003 2.09285 A8 2.10121 -0.00001 -0.00001 0.00002 0.00000 2.10122 A9 2.08915 -0.00001 -0.00002 -0.00002 -0.00003 2.08912 A10 2.11322 -0.00002 -0.00003 -0.00003 -0.00006 2.11317 A11 2.08293 -0.00000 0.00001 -0.00002 -0.00002 2.08291 A12 2.08700 0.00002 0.00002 0.00006 0.00008 2.08708 A13 2.11090 -0.00002 -0.00001 0.00008 0.00007 2.11097 A14 2.09669 0.00001 -0.00001 -0.00024 -0.00025 2.09644 A15 2.07536 0.00001 0.00002 0.00019 0.00021 2.07558 A16 2.05626 0.00006 0.00006 -0.00010 -0.00004 2.05622 A17 2.07669 -0.00007 -0.00004 -0.00005 -0.00010 2.07659 A18 2.15022 0.00001 -0.00001 0.00014 0.00013 2.15035 A19 2.10897 0.00028 0.00011 0.00037 0.00048 2.10945 A20 2.09872 -0.00037 -0.00004 -0.00056 -0.00061 2.09812 A21 2.06453 0.00032 -0.00002 0.00059 0.00057 2.06509 A22 2.08490 -0.00028 -0.00004 -0.00049 -0.00052 2.08438 A23 2.14320 0.00039 -0.00005 0.00085 0.00080 2.14400 A24 2.05468 -0.00010 0.00009 -0.00038 -0.00029 2.05439 A25 2.07956 0.00005 -0.00001 0.00016 0.00015 2.07971 A26 2.08296 0.00002 -0.00006 0.00009 0.00004 2.08299 A27 2.12066 -0.00007 0.00007 -0.00026 -0.00019 2.12047 A28 2.13041 0.00007 -0.00001 0.00012 0.00011 2.13052 A29 2.07620 -0.00002 0.00000 0.00004 0.00004 2.07624 A30 2.07657 -0.00005 0.00001 -0.00016 -0.00015 2.07641 A31 2.11167 0.00003 -0.00000 0.00013 0.00012 2.11179 A32 2.06487 -0.00001 0.00001 -0.00010 -0.00009 2.06478 A33 2.10664 -0.00002 -0.00001 -0.00002 -0.00003 2.10661 A34 2.09294 -0.00001 0.00004 -0.00016 -0.00012 2.09282 A35 2.10163 0.00001 -0.00002 0.00010 0.00008 2.10171 A36 2.08857 0.00000 -0.00002 0.00006 0.00005 2.08862 A37 2.10909 0.00003 -0.00003 0.00009 0.00006 2.10915 A38 2.08446 -0.00001 0.00000 0.00002 0.00003 2.08448 A39 2.08956 -0.00001 0.00002 -0.00010 -0.00008 2.08948 A40 2.11488 0.00004 -0.00003 0.00021 0.00018 2.11506 A41 2.08727 0.00002 -0.00003 0.00006 0.00003 2.08730 A42 2.08074 -0.00005 0.00007 -0.00025 -0.00018 2.08056 A43 2.19709 -0.00014 -0.00001 -0.00080 -0.00083 2.19627 A44 1.99546 0.00027 0.00000 0.00108 0.00107 1.99653 A45 2.09008 0.00004 0.00012 -0.00030 -0.00020 2.08988 D1 -0.00285 -0.00002 -0.00005 0.00151 0.00146 -0.00139 D2 3.13942 -0.00001 0.00001 -0.00055 -0.00054 3.13888 D3 -3.13844 -0.00013 -0.00007 0.00122 0.00115 -3.13729 D4 0.00383 -0.00013 -0.00001 -0.00083 -0.00085 0.00299 D5 0.00794 0.00005 0.00008 -0.00155 -0.00148 0.00646 D6 -3.12954 0.00017 0.00001 0.00041 0.00042 -3.12911 D7 -3.13956 0.00016 0.00010 -0.00127 -0.00117 -3.14073 D8 0.00615 0.00029 0.00003 0.00069 0.00073 0.00688 D9 3.13292 0.00032 0.00006 0.00004 0.00010 3.13302 D10 -0.00601 0.00006 0.00001 -0.00008 -0.00007 -0.00608 D11 -0.00265 0.00021 0.00003 -0.00025 -0.00021 -0.00287 D12 -3.14158 -0.00006 -0.00002 -0.00036 -0.00038 3.14122 D13 -0.00180 -0.00003 -0.00001 -0.00063 -0.00065 -0.00245 D14 -3.13983 -0.00002 0.00003 -0.00180 -0.00177 3.14158 D15 3.13909 -0.00003 -0.00007 0.00147 0.00140 3.14050 D16 0.00106 -0.00003 -0.00003 0.00031 0.00028 0.00135 D17 0.00116 0.00003 0.00004 -0.00017 -0.00013 0.00103 D18 -3.13186 -0.00002 0.00006 -0.00160 -0.00153 -3.13340 D19 3.13922 0.00003 -0.00000 0.00098 0.00098 3.14020 D20 0.00619 -0.00003 0.00002 -0.00044 -0.00042 0.00577 D21 0.00426 0.00000 -0.00001 0.00008 0.00007 0.00433 D22 -3.11443 -0.00009 0.00000 -0.00154 -0.00154 -3.11597 D23 3.13727 0.00006 -0.00003 0.00151 0.00147 3.13874 D24 0.01857 -0.00004 -0.00002 -0.00011 -0.00013 0.01844 D25 -0.00870 -0.00004 -0.00005 0.00079 0.00074 -0.00796 D26 3.12858 -0.00017 0.00002 -0.00127 -0.00125 3.12733 D27 3.11027 0.00005 -0.00006 0.00238 0.00232 3.11259 D28 -0.03563 -0.00008 0.00001 0.00032 0.00033 -0.03530 D29 0.00425 -0.00076 -0.00010 -0.00021 -0.00030 0.00394 D30 2.98452 0.00096 0.00023 0.00274 0.00297 2.98749 D31 -3.13299 -0.00063 -0.00017 0.00187 0.00170 -3.13128 D32 -0.15271 0.00109 0.00016 0.00482 0.00497 -0.14774 D33 -0.01783 0.00074 0.00009 -0.00071 -0.00061 -0.01844 D34 -3.12800 0.00066 -0.00002 -0.00014 -0.00016 -3.12816 D35 -3.00119 -0.00088 -0.00022 -0.00349 -0.00371 -3.00491 D36 0.17182 -0.00096 -0.00033 -0.00292 -0.00326 0.16856 D37 0.94248 -0.00635 0.00000 0.00000 0.00000 0.94248 D38 -2.23507 -0.00076 0.00174 -0.00046 0.00127 -2.23380 D39 -2.35638 -0.00467 0.00033 0.00285 0.00318 -2.35320 D40 0.74925 0.00092 0.00207 0.00239 0.00446 0.75371 D41 0.02110 -0.00024 -0.00003 0.00114 0.00112 0.02221 D42 -3.12372 -0.00017 -0.00002 0.00011 0.00010 -3.12363 D43 3.13285 -0.00016 0.00007 0.00063 0.00070 3.13356 D44 -0.01197 -0.00008 0.00009 -0.00040 -0.00032 -0.01228 D45 3.13028 0.00014 0.00003 0.00020 0.00023 3.13051 D46 0.01463 0.00007 0.00001 -0.00106 -0.00105 0.01358 D47 0.01959 0.00007 -0.00008 0.00076 0.00068 0.02028 D48 -3.09605 0.00000 -0.00009 -0.00050 -0.00060 -3.09665 D49 -0.01098 -0.00023 -0.00004 -0.00068 -0.00071 -0.01169 D50 3.12795 0.00003 0.00001 -0.00056 -0.00055 3.12741 D51 3.13391 -0.00031 -0.00005 0.00038 0.00033 3.13424 D52 -0.01034 -0.00005 0.00000 0.00050 0.00050 -0.00985 D53 -0.00194 0.00004 -0.00004 -0.00030 -0.00034 -0.00228 D54 3.13519 0.00002 -0.00006 0.00110 0.00105 3.13624 D55 3.13635 0.00012 -0.00003 -0.00136 -0.00138 3.13496 D56 -0.00970 0.00010 -0.00005 0.00005 0.00000 -0.00970 D57 0.00885 0.00003 -0.00002 0.00067 0.00065 0.00950 D58 3.14015 0.00001 -0.00002 0.00136 0.00134 3.14149 D59 -3.12818 0.00004 -0.00000 -0.00077 -0.00077 -3.12895 D60 0.00312 0.00003 -0.00000 -0.00008 -0.00008 0.00304 D61 -0.00133 -0.00004 0.00004 -0.00032 -0.00028 -0.00162 D62 3.12676 -0.00001 0.00004 0.00040 0.00045 3.12720 D63 -3.13271 -0.00003 0.00004 -0.00101 -0.00097 -3.13368 D64 -0.00462 0.00001 0.00004 -0.00028 -0.00024 -0.00486 D65 -0.01326 -0.00001 0.00001 -0.00041 -0.00040 -0.01366 D66 3.10249 0.00006 0.00003 0.00085 0.00088 3.10337 D67 -3.14131 -0.00005 0.00001 -0.00114 -0.00113 3.14074 D68 -0.02557 0.00002 0.00003 0.00012 0.00015 -0.02542 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.013049 0.001800 NO RMS Displacement 0.002198 0.001200 NO Predicted change in Energy=-1.722708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018486 -0.004810 0.008933 2 6 0 0.006838 0.028302 1.438256 3 6 0 1.192748 0.054988 2.120249 4 6 0 2.423717 0.046920 1.404611 5 6 0 2.445363 0.013871 0.034225 6 6 0 1.229099 -0.008277 -0.721185 7 6 0 1.195536 -0.025717 -2.138488 8 6 0 -0.037466 -0.034812 -2.836196 9 6 0 -1.273462 -0.049350 -2.091421 10 6 0 -1.227167 -0.027026 -0.693554 11 1 0 -2.161287 -0.024571 -0.135195 12 6 0 -2.515874 -0.080884 -2.796823 13 6 0 -2.549456 -0.094763 -4.165615 14 6 0 -1.333746 -0.089428 -4.905349 15 6 0 -0.120821 -0.068573 -4.264910 16 1 0 0.789904 -0.101181 -4.854304 17 1 0 -1.369256 -0.114146 -5.991037 18 1 0 -3.499241 -0.118848 -4.692276 19 1 0 -3.436691 -0.096572 -2.218738 20 6 0 2.449971 0.168027 -2.921286 21 8 0 3.475015 -0.475316 -2.795038 22 1 0 2.387954 0.959789 -3.699555 23 1 0 3.390361 -0.015813 -0.493716 24 1 0 3.360125 0.060540 1.955714 25 1 0 1.201731 0.080061 3.206356 26 1 0 -0.941521 0.033005 1.970159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429931 0.000000 3 C 2.434814 1.368287 0.000000 4 C 2.813352 2.417185 1.423900 0.000000 5 C 2.464050 2.813880 2.433565 1.370955 0.000000 6 C 1.445528 2.481621 2.842371 2.439091 1.431934 7 C 2.466922 3.769485 4.259503 3.750634 2.506854 8 C 2.845350 4.275147 5.107625 4.903931 3.795540 9 C 2.447128 3.755505 4.881725 5.089267 4.283927 10 C 1.398174 2.463827 3.712170 4.211499 3.744171 11 H 2.147733 2.679423 4.042636 4.837187 4.609925 12 C 3.756993 4.930709 6.160352 6.485980 5.712940 13 C 4.882699 6.160613 7.317008 7.468597 6.526766 14 C 5.087950 6.484778 7.467467 7.345251 6.220268 15 C 4.275544 5.705417 6.520045 6.215423 5.007460 16 H 4.930909 6.342418 6.987923 6.470340 5.162509 17 H 6.151112 7.557005 8.507963 8.313134 7.132425 18 H 5.850644 7.063828 8.273783 8.501820 7.595772 19 H 4.081061 5.024648 6.346770 6.891562 6.299730 20 C 3.835276 4.999403 5.197160 4.327671 2.959532 21 O 4.504240 5.495695 5.445183 4.360620 3.050281 22 H 4.524853 5.738858 6.009768 5.185279 3.852164 23 H 3.445725 3.896498 3.415748 2.131192 1.082877 24 H 3.899902 3.393130 2.173621 1.086628 2.128635 25 H 3.423397 2.134626 1.086433 2.177300 3.407847 26 H 2.167909 1.087349 2.139652 3.412458 3.901178 6 7 8 9 10 6 C 0.000000 7 C 1.417808 0.000000 8 C 2.465393 1.416746 0.000000 9 C 2.853427 2.469559 1.443117 0.000000 10 C 2.456493 2.820874 2.450789 1.398812 0.000000 11 H 3.440692 3.909148 3.436004 2.148410 1.088278 12 C 4.282332 3.769749 2.479149 1.429047 2.467267 13 C 5.113615 4.258987 2.842718 2.435673 3.715945 14 C 4.907340 3.749246 2.442278 2.814859 4.213606 15 C 3.792612 2.501260 1.431542 2.460285 3.739026 16 H 4.157427 2.746978 2.182134 3.448723 4.624491 17 H 5.876564 4.629051 3.425345 3.901331 5.300105 18 H 6.175678 5.345226 3.928866 3.423941 4.600058 19 H 4.901026 4.633463 3.455402 2.167487 2.685706 20 C 2.522312 1.491281 2.497143 3.820979 4.303741 21 O 3.092431 2.414378 3.540234 4.819186 5.169886 22 H 3.339280 2.197730 2.759942 4.124370 4.804056 23 H 2.173213 2.742742 4.151815 4.930013 4.621865 24 H 3.422250 4.631995 5.874956 6.153170 5.298069 25 H 3.928630 5.345895 6.169379 5.848912 4.595684 26 H 3.457835 4.631570 4.891110 4.075954 2.679657 11 12 13 14 15 11 H 0.000000 12 C 2.685733 0.000000 13 C 4.049677 1.369274 0.000000 14 C 4.841838 2.417309 1.423090 0.000000 15 C 4.606515 2.809219 2.430805 1.371781 0.000000 16 H 5.566451 3.893817 3.409642 2.124296 1.085297 17 H 5.909841 3.393942 2.173802 1.086550 2.130770 18 H 4.750368 2.135696 1.086298 2.176151 3.405715 19 H 2.443970 1.087351 2.139513 3.411789 3.896485 20 C 5.391020 4.973637 5.158652 4.280106 2.910374 21 O 6.248666 6.003859 6.190117 5.265596 3.905893 22 H 5.862527 5.093668 5.070238 4.050414 2.769677 23 H 5.563219 6.339728 6.983588 6.464141 5.152969 24 H 5.904670 7.558701 8.509873 8.314391 7.129504 25 H 4.742025 7.062907 8.273326 8.500420 7.588877 26 H 2.433857 5.021521 6.344249 6.887775 6.289670 16 17 18 19 20 16 H 0.000000 17 H 2.440144 0.000000 18 H 4.292241 2.494722 0.000000 19 H 4.980997 4.301724 2.474429 0.000000 20 C 2.562197 4.908105 6.213842 5.934339 0.000000 21 O 3.404464 5.814793 7.236493 6.946023 1.216776 22 H 2.238944 4.529995 6.066962 6.102066 1.111952 23 H 5.077834 7.272150 8.068776 7.042078 2.609833 24 H 7.280696 9.249239 9.553997 7.977935 4.962365 25 H 8.073209 9.551950 9.193863 7.139875 6.254106 26 H 7.041955 7.974036 7.138140 4.877451 5.953712 21 22 23 24 25 21 O 0.000000 22 H 2.014790 0.000000 23 H 2.348274 3.497717 0.000000 24 H 4.782258 5.808256 2.450807 0.000000 25 H 6.441506 7.062058 4.299980 2.494624 0.000000 26 H 6.516999 6.640029 4.983800 4.301758 2.474657 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9629314 0.4449540 0.3059140 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7158437303 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000277 -0.000262 0.000001 Rot= 1.000000 0.000107 0.000001 0.000219 Ang= 0.03 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) = -652.841724943 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003120 -0.000018296 0.000023500 2 6 -0.000006001 0.000016440 -0.000020401 3 6 0.000011679 0.000001078 -0.000004018 4 6 -0.000004841 0.000012533 0.000012870 5 6 -0.000012332 -0.000007791 -0.000028313 6 6 0.000761731 -0.004641523 0.000047087 7 6 -0.000113379 0.008691980 0.001823185 8 6 0.000006930 -0.000010254 -0.000031853 9 6 -0.000007879 0.000002871 0.000032339 10 6 0.000002405 -0.000010644 -0.000021182 11 1 -0.000000260 -0.000000017 0.000000117 12 6 0.000001426 0.000011239 -0.000006367 13 6 -0.000001999 -0.000006125 0.000010951 14 6 0.000014686 0.000012169 0.000010296 15 6 -0.000043657 -0.000004008 -0.000037218 16 1 -0.000027110 -0.000011170 0.000003361 17 1 -0.000001356 -0.000006994 0.000000179 18 1 -0.000000055 -0.000002323 0.000000637 19 1 -0.000003245 -0.000002823 -0.000001426 20 6 -0.002582156 -0.007690523 -0.005902066 21 8 0.001961633 0.003736123 0.004041996 22 1 0.000043187 -0.000056047 0.000051161 23 1 0.000003702 -0.000002311 -0.000012631 24 1 -0.000001984 -0.000002601 0.000000770 25 1 -0.000001576 -0.000011261 0.000001244 26 1 0.000003569 0.000000277 0.000005784 ------------------------------------------------------------------- Cartesian Forces: Max 0.008691980 RMS 0.001738785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006256260 RMS 0.000696069 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.97D-06 DEPred=-1.72D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 9.6679D-01 3.5794D-02 Trust test= 1.14D+00 RLast= 1.19D-02 DXMaxT set to 5.75D-01 ITU= 1 1 0 Eigenvalues --- 0.01018 0.01521 0.01624 0.01697 0.01804 Eigenvalues --- 0.01845 0.01911 0.01946 0.01954 0.01998 Eigenvalues --- 0.02073 0.02103 0.02113 0.02157 0.02176 Eigenvalues --- 0.02189 0.02218 0.02267 0.02387 0.02540 Eigenvalues --- 0.02689 0.04711 0.14416 0.15261 0.15599 Eigenvalues --- 0.15993 0.15999 0.16000 0.16002 0.16003 Eigenvalues --- 0.16029 0.16390 0.20337 0.21524 0.22056 Eigenvalues --- 0.22497 0.22684 0.23221 0.23649 0.24591 Eigenvalues --- 0.24716 0.26540 0.31376 0.32929 0.34993 Eigenvalues --- 0.35098 0.35127 0.35147 0.35192 0.35223 Eigenvalues --- 0.35230 0.35267 0.35602 0.35958 0.36841 Eigenvalues --- 0.37744 0.38915 0.39622 0.40215 0.40392 Eigenvalues --- 0.41590 0.41742 0.44715 0.45707 0.48054 Eigenvalues --- 0.48733 0.49093 0.50286 0.50878 0.60183 Eigenvalues --- 0.850971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.27909227D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12785 -0.12785 Iteration 1 RMS(Cart)= 0.00050899 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70218 -0.00001 -0.00000 -0.00004 -0.00004 2.70214 R2 2.73165 -0.00002 0.00001 0.00001 0.00002 2.73167 R3 2.64217 0.00004 0.00001 -0.00002 -0.00000 2.64216 R4 2.58569 0.00001 0.00000 -0.00000 -0.00000 2.58569 R5 2.05479 0.00000 -0.00000 0.00000 -0.00000 2.05479 R6 2.69078 0.00000 -0.00000 -0.00002 -0.00003 2.69075 R7 2.05306 0.00000 0.00000 0.00000 0.00001 2.05307 R8 2.59073 0.00001 -0.00000 0.00003 0.00002 2.59076 R9 2.05343 -0.00000 -0.00000 -0.00000 -0.00001 2.05342 R10 2.70596 -0.00004 0.00001 -0.00004 -0.00002 2.70594 R11 2.04634 0.00001 -0.00001 -0.00000 -0.00001 2.04633 R12 2.67927 -0.00007 -0.00002 0.00003 0.00000 2.67927 R13 2.67726 0.00003 0.00000 0.00006 0.00006 2.67732 R14 2.81811 -0.00006 0.00006 -0.00014 -0.00008 2.81803 R15 2.72710 0.00003 0.00004 0.00009 0.00013 2.72723 R16 2.70522 0.00003 0.00001 0.00002 0.00002 2.70525 R17 2.64337 0.00004 -0.00001 -0.00005 -0.00006 2.64331 R18 2.70051 -0.00000 0.00001 0.00000 0.00001 2.70052 R19 2.05655 0.00000 -0.00000 0.00000 0.00000 2.05655 R20 2.58755 -0.00001 -0.00001 -0.00002 -0.00003 2.58752 R21 2.05479 0.00000 0.00000 0.00001 0.00001 2.05480 R22 2.68925 0.00000 -0.00000 -0.00000 -0.00001 2.68925 R23 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R24 2.59229 -0.00001 -0.00000 -0.00003 -0.00003 2.59226 R25 2.05328 0.00000 -0.00000 0.00000 0.00000 2.05328 R26 2.05091 -0.00002 -0.00000 -0.00002 -0.00003 2.05089 R27 2.29937 0.00010 0.00001 0.00013 0.00014 2.29951 R28 2.10128 -0.00008 -0.00005 -0.00020 -0.00025 2.10104 A1 2.08248 -0.00002 -0.00001 0.00003 0.00003 2.08250 A2 2.11519 0.00004 0.00002 0.00001 0.00003 2.11522 A3 2.08551 -0.00002 -0.00002 -0.00004 -0.00006 2.08545 A4 2.11066 -0.00001 0.00001 -0.00001 -0.00001 2.11065 A5 2.06419 0.00001 0.00000 0.00004 0.00005 2.06424 A6 2.10833 -0.00000 -0.00001 -0.00003 -0.00004 2.10829 A7 2.09285 0.00001 0.00000 -0.00001 -0.00000 2.09285 A8 2.10122 -0.00001 0.00000 -0.00002 -0.00002 2.10120 A9 2.08912 -0.00000 -0.00000 0.00002 0.00002 2.08914 A10 2.11317 -0.00001 -0.00001 0.00001 0.00000 2.11317 A11 2.08291 0.00000 -0.00000 -0.00002 -0.00002 2.08289 A12 2.08708 0.00000 0.00001 0.00000 0.00001 2.08710 A13 2.11097 -0.00003 0.00001 -0.00000 0.00001 2.11098 A14 2.09644 0.00002 -0.00003 0.00000 -0.00003 2.09642 A15 2.07558 0.00000 0.00003 -0.00001 0.00002 2.07560 A16 2.05622 0.00005 -0.00001 -0.00002 -0.00003 2.05619 A17 2.07659 -0.00009 -0.00001 0.00004 0.00003 2.07662 A18 2.15035 0.00004 0.00002 -0.00002 -0.00000 2.15035 A19 2.10945 0.00022 0.00006 0.00002 0.00008 2.10953 A20 2.09812 -0.00015 -0.00008 -0.00020 -0.00028 2.09784 A21 2.06509 0.00015 0.00007 0.00026 0.00033 2.06542 A22 2.08438 -0.00017 -0.00007 -0.00010 -0.00017 2.08421 A23 2.14400 0.00018 0.00010 0.00017 0.00028 2.14428 A24 2.05439 -0.00001 -0.00004 -0.00007 -0.00011 2.05428 A25 2.07971 0.00002 0.00002 0.00007 0.00009 2.07981 A26 2.08299 -0.00000 0.00000 0.00002 0.00002 2.08301 A27 2.12047 -0.00001 -0.00002 -0.00009 -0.00011 2.12036 A28 2.13052 0.00004 0.00001 0.00002 0.00004 2.13056 A29 2.07624 -0.00002 0.00001 -0.00000 0.00000 2.07625 A30 2.07641 -0.00002 -0.00002 -0.00002 -0.00004 2.07638 A31 2.11179 0.00000 0.00002 0.00001 0.00003 2.11182 A32 2.06478 0.00000 -0.00001 -0.00000 -0.00002 2.06476 A33 2.10661 -0.00001 -0.00000 -0.00001 -0.00001 2.10660 A34 2.09282 0.00000 -0.00002 -0.00002 -0.00004 2.09278 A35 2.10171 -0.00000 0.00001 0.00001 0.00002 2.10173 A36 2.08862 -0.00000 0.00001 0.00001 0.00001 2.08863 A37 2.10915 0.00001 0.00001 0.00002 0.00003 2.10918 A38 2.08448 -0.00001 0.00000 0.00000 0.00001 2.08449 A39 2.08948 -0.00000 -0.00001 -0.00003 -0.00004 2.08944 A40 2.11506 -0.00001 0.00002 0.00004 0.00006 2.11512 A41 2.08730 0.00001 0.00000 -0.00002 -0.00001 2.08729 A42 2.08056 -0.00001 -0.00002 -0.00003 -0.00005 2.08051 A43 2.19627 -0.00005 -0.00011 -0.00035 -0.00046 2.19581 A44 1.99653 0.00015 0.00014 0.00041 0.00054 1.99707 A45 2.08988 0.00007 -0.00003 -0.00006 -0.00008 2.08980 D1 -0.00139 -0.00005 0.00019 -0.00039 -0.00020 -0.00160 D2 3.13888 0.00001 -0.00007 0.00007 -0.00000 3.13888 D3 -3.13729 -0.00016 0.00015 -0.00029 -0.00014 -3.13743 D4 0.00299 -0.00010 -0.00011 0.00017 0.00006 0.00305 D5 0.00646 0.00007 -0.00019 0.00025 0.00006 0.00652 D6 -3.12911 0.00016 0.00005 -0.00006 -0.00001 -3.12912 D7 -3.14073 0.00018 -0.00015 0.00015 0.00000 -3.14073 D8 0.00688 0.00027 0.00009 -0.00016 -0.00007 0.00681 D9 3.13302 0.00031 0.00001 -0.00005 -0.00004 3.13298 D10 -0.00608 0.00005 -0.00001 -0.00000 -0.00001 -0.00609 D11 -0.00287 0.00020 -0.00003 0.00005 0.00002 -0.00285 D12 3.14122 -0.00005 -0.00005 0.00010 0.00005 3.14127 D13 -0.00245 -0.00000 -0.00008 0.00035 0.00027 -0.00219 D14 3.14158 0.00003 -0.00023 0.00059 0.00036 -3.14124 D15 3.14050 -0.00006 0.00018 -0.00012 0.00006 3.14055 D16 0.00135 -0.00003 0.00004 0.00012 0.00015 0.00150 D17 0.00103 0.00003 -0.00002 -0.00017 -0.00018 0.00085 D18 -3.13340 0.00001 -0.00020 0.00015 -0.00004 -3.13344 D19 3.14020 -0.00000 0.00013 -0.00041 -0.00028 3.13992 D20 0.00577 -0.00002 -0.00005 -0.00009 -0.00014 0.00563 D21 0.00433 -0.00000 0.00001 0.00003 0.00004 0.00437 D22 -3.11597 -0.00005 -0.00020 0.00024 0.00004 -3.11592 D23 3.13874 0.00002 0.00019 -0.00029 -0.00010 3.13864 D24 0.01844 -0.00003 -0.00002 -0.00008 -0.00010 0.01834 D25 -0.00796 -0.00005 0.00009 -0.00008 0.00002 -0.00795 D26 3.12733 -0.00014 -0.00016 0.00025 0.00009 3.12743 D27 3.11259 0.00000 0.00030 -0.00028 0.00002 3.11260 D28 -0.03530 -0.00009 0.00004 0.00005 0.00009 -0.03521 D29 0.00394 -0.00074 -0.00004 -0.00000 -0.00004 0.00390 D30 2.98749 0.00092 0.00038 0.00061 0.00099 2.98848 D31 -3.13128 -0.00064 0.00022 -0.00033 -0.00011 -3.13140 D32 -0.14774 0.00102 0.00064 0.00028 0.00091 -0.14682 D33 -0.01844 0.00074 -0.00008 0.00028 0.00020 -0.01824 D34 -3.12816 0.00064 -0.00002 0.00027 0.00025 -3.12791 D35 -3.00491 -0.00086 -0.00047 -0.00028 -0.00076 -3.00567 D36 0.16856 -0.00096 -0.00042 -0.00029 -0.00071 0.16785 D37 0.94248 -0.00626 0.00000 0.00000 -0.00000 0.94248 D38 -2.23380 -0.00080 0.00016 -0.00010 0.00007 -2.23374 D39 -2.35320 -0.00463 0.00041 0.00057 0.00098 -2.35222 D40 0.75371 0.00082 0.00057 0.00048 0.00105 0.75476 D41 0.02221 -0.00027 0.00014 -0.00039 -0.00025 0.02197 D42 -3.12363 -0.00016 0.00001 -0.00012 -0.00011 -3.12374 D43 3.13356 -0.00017 0.00009 -0.00037 -0.00028 3.13327 D44 -0.01228 -0.00007 -0.00004 -0.00011 -0.00015 -0.01243 D45 3.13051 0.00014 0.00003 -0.00002 0.00001 3.13052 D46 0.01358 0.00009 -0.00013 0.00030 0.00016 0.01374 D47 0.02028 0.00005 0.00009 -0.00003 0.00005 0.02033 D48 -3.09665 0.00000 -0.00008 0.00029 0.00021 -3.09644 D49 -0.01169 -0.00020 -0.00009 0.00023 0.00014 -0.01156 D50 3.12741 0.00005 -0.00007 0.00018 0.00011 3.12751 D51 3.13424 -0.00031 0.00004 -0.00004 -0.00000 3.13424 D52 -0.00985 -0.00005 0.00006 -0.00009 -0.00003 -0.00988 D53 -0.00228 0.00005 -0.00004 0.00023 0.00018 -0.00210 D54 3.13624 -0.00001 0.00013 -0.00016 -0.00003 3.13621 D55 3.13496 0.00015 -0.00018 0.00050 0.00032 3.13528 D56 -0.00970 0.00010 0.00000 0.00011 0.00011 -0.00959 D57 0.00950 0.00001 0.00008 -0.00020 -0.00011 0.00939 D58 3.14149 -0.00002 0.00017 -0.00028 -0.00011 3.14138 D59 -3.12895 0.00006 -0.00010 0.00020 0.00010 -3.12885 D60 0.00304 0.00003 -0.00001 0.00012 0.00011 0.00315 D61 -0.00162 -0.00003 -0.00004 0.00005 0.00001 -0.00161 D62 3.12720 -0.00001 0.00006 -0.00027 -0.00021 3.12699 D63 -3.13368 -0.00000 -0.00012 0.00013 0.00001 -3.13367 D64 -0.00486 0.00002 -0.00003 -0.00019 -0.00022 -0.00507 D65 -0.01366 0.00000 -0.00005 0.00006 0.00001 -0.01364 D66 3.10337 0.00005 0.00011 -0.00025 -0.00014 3.10322 D67 3.14074 -0.00001 -0.00014 0.00038 0.00024 3.14098 D68 -0.02542 0.00003 0.00002 0.00007 0.00008 -0.02534 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003326 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-1.902205D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018479 -0.004737 0.008871 2 6 0 0.006839 0.028184 1.438176 3 6 0 1.192749 0.054799 2.120172 4 6 0 2.423701 0.047173 1.404525 5 6 0 2.445345 0.014408 0.034119 6 6 0 1.229095 -0.007830 -0.721287 7 6 0 1.195537 -0.025097 -2.138595 8 6 0 -0.037432 -0.034432 -2.836419 9 6 0 -1.273420 -0.049147 -2.091499 10 6 0 -1.227129 -0.027054 -0.693661 11 1 0 -2.161270 -0.024837 -0.135337 12 6 0 -2.515914 -0.080787 -2.796768 13 6 0 -2.549683 -0.094818 -4.165536 14 6 0 -1.334051 -0.089397 -4.905394 15 6 0 -0.121059 -0.068326 -4.265127 16 1 0 0.789550 -0.101011 -4.854673 17 1 0 -1.369658 -0.114438 -5.991071 18 1 0 -3.499524 -0.119083 -4.692086 19 1 0 -3.436658 -0.096634 -2.218565 20 6 0 2.450306 0.167803 -2.920982 21 8 0 3.474646 -0.476676 -2.794125 22 1 0 2.389714 0.959570 -3.699173 23 1 0 3.390356 -0.014980 -0.493806 24 1 0 3.360099 0.060773 1.955639 25 1 0 1.201719 0.079387 3.206293 26 1 0 -0.941494 0.032606 1.970127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429908 0.000000 3 C 2.434791 1.368287 0.000000 4 C 2.813323 2.417171 1.423886 0.000000 5 C 2.464027 2.813872 2.433566 1.370969 0.000000 6 C 1.445538 2.481630 2.842381 2.439095 1.431920 7 C 2.466953 3.769501 4.259517 3.750641 2.506844 8 C 2.845508 4.275283 5.107749 4.904023 3.795597 9 C 2.447122 3.755483 4.881697 5.089220 4.283866 10 C 1.398172 2.463829 3.712163 4.211466 3.744121 11 H 2.147732 2.679449 4.042660 4.837180 4.609897 12 C 3.756937 4.930609 6.160264 6.485910 5.712886 13 C 4.882703 6.160562 7.316987 7.468620 6.526817 14 C 5.088015 6.484804 7.467535 7.345367 6.220401 15 C 4.275702 5.705554 6.520222 6.215633 5.007673 16 H 4.931149 6.342655 6.988226 6.470700 5.162873 17 H 6.151181 7.557036 8.508045 8.313274 7.132585 18 H 5.850620 7.063737 8.273724 8.501817 7.595808 19 H 4.080915 5.024441 6.346572 6.891391 6.299594 20 C 3.835193 4.999228 5.196869 4.327270 2.959083 21 O 4.503491 5.494810 5.444247 4.359766 3.049522 22 H 4.525358 5.739157 6.009667 5.184723 3.851479 23 H 3.445714 3.896487 3.415732 2.131184 1.082873 24 H 3.899869 3.393108 2.173595 1.086625 2.128653 25 H 3.423370 2.134619 1.086436 2.177302 3.407861 26 H 2.167920 1.087348 2.139626 3.412426 3.901171 6 7 8 9 10 6 C 0.000000 7 C 1.417810 0.000000 8 C 2.465478 1.416778 0.000000 9 C 2.853379 2.469523 1.443187 0.000000 10 C 2.456454 2.820842 2.450887 1.398780 0.000000 11 H 3.440669 3.909117 3.436077 2.148357 1.088278 12 C 4.282293 3.769769 2.479232 1.429054 2.467168 13 C 5.113666 4.259111 2.842816 2.435685 3.715866 14 C 4.907455 3.749417 2.442314 2.814835 4.213551 15 C 3.792806 2.501486 1.431555 2.460277 3.739047 16 H 4.157735 2.747302 2.182127 3.448718 4.624552 17 H 5.876692 4.629231 3.425355 3.901306 5.300048 18 H 6.175715 5.345348 3.928962 3.423957 4.599963 19 H 4.900917 4.633438 3.455481 2.167487 2.685553 20 C 2.522075 1.491236 2.497377 3.821158 4.303773 21 O 3.091759 2.414121 3.540065 4.818775 5.169216 22 H 3.339266 2.197960 2.761054 4.125612 4.805006 23 H 2.173212 2.742748 4.151861 4.929970 4.621824 24 H 3.422253 4.632003 5.875041 6.153122 5.298033 25 H 3.928643 5.345913 6.169507 5.848883 4.595679 26 H 3.457861 4.631612 4.891289 4.075987 2.679722 11 12 13 14 15 11 H 0.000000 12 C 2.685539 0.000000 13 C 4.049478 1.369256 0.000000 14 C 4.841683 2.417266 1.423087 0.000000 15 C 4.606465 2.809193 2.430809 1.371763 0.000000 16 H 5.566441 3.893773 3.409607 2.124238 1.085283 17 H 5.909679 3.393907 2.173803 1.086550 2.130729 18 H 4.750134 2.135693 1.086297 2.176156 3.405715 19 H 2.443688 1.087355 2.139492 3.411753 3.896462 20 C 5.391063 4.973989 5.159242 4.280818 2.911083 21 O 6.247948 6.003627 6.190244 5.266024 3.906366 22 H 5.863568 5.095278 5.072166 4.052373 2.771436 23 H 5.563196 6.339715 6.983698 6.464338 5.153227 24 H 5.904661 7.558633 8.509907 8.314527 7.129731 25 H 4.742051 7.062803 8.273284 8.500475 7.589050 26 H 2.433954 5.021448 6.344200 6.887798 6.289809 16 17 18 19 20 16 H 0.000000 17 H 2.440033 0.000000 18 H 4.292192 2.494737 0.000000 19 H 4.980955 4.301698 2.474422 0.000000 20 C 2.563110 4.908893 6.214466 5.934616 0.000000 21 O 3.405396 5.815407 7.236655 6.945634 1.216848 22 H 2.240656 4.532016 6.068978 6.103637 1.111821 23 H 5.078263 7.272383 8.068881 7.041988 2.609269 24 H 7.281088 9.249405 9.554006 7.977761 4.961916 25 H 8.073512 9.552018 9.193773 7.139651 6.253821 26 H 7.042177 7.974059 7.138040 4.877262 5.953615 21 22 23 24 25 21 O 0.000000 22 H 2.014694 0.000000 23 H 2.347708 3.496485 0.000000 24 H 4.781446 5.807441 2.450803 0.000000 25 H 6.440529 7.061976 4.299973 2.494611 0.000000 26 H 6.516115 6.640570 4.983790 4.301710 2.474603 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9630319 0.4449341 0.3059206 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7178694267 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000107 0.000237 0.000026 Rot= 1.000000 0.000024 0.000006 0.000042 Ang= 0.01 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) = -652.841725157 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002392 0.000004705 -0.000000222 2 6 -0.000006334 -0.000002761 -0.000007659 3 6 0.000008609 0.000002540 0.000000275 4 6 -0.000002547 -0.000001267 0.000003138 5 6 -0.000004221 -0.000000014 -0.000007467 6 6 0.000735519 -0.004641699 0.000056813 7 6 -0.000140799 0.008662043 0.001796412 8 6 -0.000023895 0.000005369 0.000021774 9 6 0.000006274 0.000001880 -0.000003384 10 6 0.000001449 -0.000000350 -0.000000469 11 1 0.000000299 -0.000000299 0.000001894 12 6 -0.000000076 -0.000002801 0.000002689 13 6 0.000000942 0.000003669 0.000002340 14 6 0.000005775 -0.000002604 0.000000851 15 6 -0.000000314 -0.000004217 -0.000011242 16 1 -0.000005535 -0.000000692 0.000001191 17 1 -0.000002557 0.000001358 -0.000000043 18 1 -0.000000313 -0.000002056 0.000000463 19 1 -0.000000442 0.000000563 -0.000001450 20 6 -0.002488548 -0.007801923 -0.005852677 21 8 0.001904471 0.003791218 0.004001354 22 1 0.000005310 -0.000010150 0.000001202 23 1 0.000002651 -0.000002252 -0.000004865 24 1 0.000001271 0.000000195 -0.000000947 25 1 0.000000130 -0.000000008 -0.000000967 26 1 0.000000487 -0.000000447 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.008662043 RMS 0.001738321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006241061 RMS 0.000693826 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 10 out of 61 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= -2.13D-07 DEPred=-1.90D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.68D-03 DXMaxT set to 5.75D-01 ITU= 0 1 1 0 Eigenvalues --- 0.01092 0.01542 0.01644 0.01697 0.01806 Eigenvalues --- 0.01847 0.01910 0.01952 0.01956 0.02004 Eigenvalues --- 0.02072 0.02110 0.02115 0.02157 0.02176 Eigenvalues --- 0.02196 0.02218 0.02273 0.02407 0.02538 Eigenvalues --- 0.02676 0.04598 0.13966 0.15231 0.15485 Eigenvalues --- 0.15993 0.15999 0.15999 0.16002 0.16004 Eigenvalues --- 0.16031 0.16283 0.20102 0.21451 0.22047 Eigenvalues --- 0.22472 0.22685 0.23104 0.23662 0.24592 Eigenvalues --- 0.25285 0.26551 0.31133 0.32149 0.34779 Eigenvalues --- 0.34994 0.35123 0.35131 0.35178 0.35204 Eigenvalues --- 0.35232 0.35266 0.35508 0.35945 0.36608 Eigenvalues --- 0.37406 0.38873 0.39274 0.40239 0.40394 Eigenvalues --- 0.41590 0.41731 0.44668 0.45707 0.48203 Eigenvalues --- 0.48675 0.49208 0.50297 0.50872 0.54427 Eigenvalues --- 0.851021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.98816400D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96120 0.02633 0.01248 Iteration 1 RMS(Cart)= 0.00010667 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70214 -0.00001 0.00000 -0.00002 -0.00002 2.70212 R2 2.73167 -0.00002 -0.00000 -0.00000 -0.00001 2.73167 R3 2.64216 0.00005 -0.00000 -0.00001 -0.00001 2.64215 R4 2.58569 0.00002 -0.00000 0.00001 0.00001 2.58570 R5 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R6 2.69075 0.00001 0.00000 -0.00001 -0.00001 2.69074 R7 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 R8 2.59076 0.00000 -0.00000 0.00001 0.00000 2.59076 R9 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R10 2.70594 -0.00002 -0.00000 -0.00001 -0.00001 2.70592 R11 2.04633 0.00000 0.00000 0.00000 0.00000 2.04634 R12 2.67927 -0.00005 0.00000 0.00004 0.00004 2.67931 R13 2.67732 -0.00004 -0.00000 0.00002 0.00002 2.67734 R14 2.81803 -0.00004 -0.00000 -0.00010 -0.00010 2.81792 R15 2.72723 -0.00001 -0.00001 0.00000 -0.00001 2.72722 R16 2.70525 0.00000 -0.00000 0.00002 0.00002 2.70526 R17 2.64331 0.00006 0.00000 -0.00001 -0.00001 2.64330 R18 2.70052 -0.00000 -0.00000 0.00000 -0.00000 2.70052 R19 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R20 2.58752 0.00001 0.00000 -0.00001 -0.00000 2.58752 R21 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R22 2.68925 0.00001 0.00000 0.00000 0.00000 2.68925 R23 2.05280 -0.00000 -0.00000 0.00000 0.00000 2.05280 R24 2.59226 -0.00000 0.00000 -0.00001 -0.00001 2.59225 R25 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R26 2.05089 -0.00000 0.00000 -0.00001 -0.00001 2.05088 R27 2.29951 0.00001 -0.00001 0.00004 0.00004 2.29954 R28 2.10104 -0.00001 0.00001 -0.00006 -0.00004 2.10099 A1 2.08250 -0.00002 -0.00000 0.00000 0.00000 2.08251 A2 2.11522 0.00003 -0.00000 0.00000 -0.00000 2.11522 A3 2.08545 -0.00001 0.00000 -0.00001 -0.00000 2.08544 A4 2.11065 -0.00001 -0.00000 -0.00000 -0.00000 2.11065 A5 2.06424 0.00000 -0.00000 0.00001 0.00001 2.06425 A6 2.10829 0.00000 0.00000 -0.00001 -0.00001 2.10828 A7 2.09285 0.00001 -0.00000 0.00000 0.00000 2.09285 A8 2.10120 -0.00000 0.00000 -0.00001 -0.00000 2.10120 A9 2.08914 -0.00000 -0.00000 0.00000 0.00000 2.08914 A10 2.11317 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A11 2.08289 0.00000 0.00000 0.00000 0.00001 2.08290 A12 2.08710 0.00000 -0.00000 -0.00000 -0.00000 2.08709 A13 2.11098 -0.00002 -0.00000 0.00000 0.00000 2.11098 A14 2.09642 0.00002 0.00000 0.00000 0.00001 2.09642 A15 2.07560 0.00001 -0.00000 -0.00000 -0.00001 2.07559 A16 2.05619 0.00004 0.00000 0.00000 0.00000 2.05619 A17 2.07662 -0.00011 0.00000 0.00002 0.00002 2.07664 A18 2.15035 0.00007 -0.00000 -0.00002 -0.00002 2.15033 A19 2.10953 0.00021 -0.00001 -0.00002 -0.00003 2.10949 A20 2.09784 -0.00004 0.00002 -0.00011 -0.00009 2.09774 A21 2.06542 0.00005 -0.00002 0.00014 0.00012 2.06554 A22 2.08421 -0.00012 0.00001 -0.00000 0.00001 2.08422 A23 2.14428 0.00009 -0.00002 0.00001 -0.00002 2.14426 A24 2.05428 0.00003 0.00001 -0.00001 0.00000 2.05428 A25 2.07981 -0.00000 -0.00001 0.00002 0.00001 2.07982 A26 2.08301 -0.00001 -0.00000 -0.00000 -0.00000 2.08301 A27 2.12036 0.00002 0.00001 -0.00001 -0.00001 2.12035 A28 2.13056 0.00003 -0.00000 0.00000 -0.00000 2.13056 A29 2.07625 -0.00002 -0.00000 -0.00000 -0.00000 2.07624 A30 2.07638 -0.00002 0.00000 0.00000 0.00001 2.07638 A31 2.11182 -0.00000 -0.00000 0.00000 -0.00000 2.11182 A32 2.06476 0.00000 0.00000 0.00001 0.00001 2.06478 A33 2.10660 -0.00000 0.00000 -0.00001 -0.00001 2.10658 A34 2.09278 0.00001 0.00000 0.00000 0.00001 2.09279 A35 2.10173 -0.00000 -0.00000 -0.00000 -0.00000 2.10173 A36 2.08863 -0.00000 -0.00000 -0.00000 -0.00000 2.08863 A37 2.10918 -0.00000 -0.00000 -0.00000 -0.00001 2.10918 A38 2.08449 -0.00000 -0.00000 -0.00001 -0.00001 2.08448 A39 2.08944 0.00000 0.00000 0.00001 0.00002 2.08946 A40 2.11512 -0.00002 -0.00000 0.00000 -0.00000 2.11512 A41 2.08729 0.00001 0.00000 -0.00001 -0.00001 2.08728 A42 2.08051 0.00001 0.00000 0.00000 0.00001 2.08052 A43 2.19581 0.00002 0.00003 -0.00015 -0.00012 2.19568 A44 1.99707 0.00008 -0.00003 0.00018 0.00014 1.99722 A45 2.08980 0.00006 0.00001 -0.00003 -0.00002 2.08977 D1 -0.00160 -0.00004 -0.00001 0.00006 0.00005 -0.00155 D2 3.13888 0.00001 0.00001 0.00000 0.00001 3.13889 D3 -3.13743 -0.00015 -0.00001 -0.00001 -0.00002 -3.13745 D4 0.00305 -0.00010 0.00001 -0.00006 -0.00006 0.00299 D5 0.00652 0.00007 0.00002 -0.00003 -0.00001 0.00651 D6 -3.12912 0.00016 -0.00000 0.00001 0.00001 -3.12912 D7 -3.14073 0.00018 0.00001 0.00004 0.00006 -3.14068 D8 0.00681 0.00027 -0.00001 0.00008 0.00007 0.00688 D9 3.13298 0.00031 0.00000 0.00008 0.00008 3.13306 D10 -0.00609 0.00005 0.00000 0.00003 0.00003 -0.00606 D11 -0.00285 0.00020 0.00000 0.00001 0.00001 -0.00283 D12 3.14127 -0.00005 0.00000 -0.00004 -0.00003 3.14124 D13 -0.00219 -0.00001 -0.00000 -0.00006 -0.00006 -0.00225 D14 -3.14124 0.00002 0.00001 -0.00003 -0.00002 -3.14126 D15 3.14055 -0.00006 -0.00002 -0.00000 -0.00002 3.14053 D16 0.00150 -0.00003 -0.00001 0.00003 0.00002 0.00152 D17 0.00085 0.00003 0.00001 0.00003 0.00004 0.00088 D18 -3.13344 0.00001 0.00002 0.00001 0.00003 -3.13341 D19 3.13992 0.00001 -0.00000 -0.00000 -0.00000 3.13991 D20 0.00563 -0.00002 0.00001 -0.00002 -0.00001 0.00562 D21 0.00437 -0.00000 -0.00000 0.00000 0.00000 0.00438 D22 -3.11592 -0.00006 0.00002 -0.00001 0.00001 -3.11591 D23 3.13864 0.00002 -0.00001 0.00003 0.00001 3.13865 D24 0.01834 -0.00003 0.00001 0.00002 0.00002 0.01836 D25 -0.00795 -0.00005 -0.00001 -0.00000 -0.00001 -0.00796 D26 3.12743 -0.00014 0.00001 -0.00004 -0.00003 3.12740 D27 3.11260 0.00000 -0.00003 0.00001 -0.00002 3.11258 D28 -0.03521 -0.00009 -0.00001 -0.00003 -0.00004 -0.03525 D29 0.00390 -0.00073 0.00001 -0.00011 -0.00010 0.00380 D30 2.98848 0.00090 -0.00008 -0.00007 -0.00014 2.98834 D31 -3.13140 -0.00063 -0.00002 -0.00007 -0.00009 -3.13148 D32 -0.14682 0.00100 -0.00010 -0.00003 -0.00013 -0.14695 D33 -0.01824 0.00073 -0.00000 0.00005 0.00005 -0.01819 D34 -3.12791 0.00063 -0.00001 0.00015 0.00014 -3.12777 D35 -3.00567 -0.00087 0.00008 0.00003 0.00011 -3.00556 D36 0.16785 -0.00097 0.00007 0.00013 0.00020 0.16805 D37 0.94248 -0.00624 0.00000 0.00000 -0.00000 0.94248 D38 -2.23374 -0.00081 -0.00002 -0.00010 -0.00012 -2.23385 D39 -2.35222 -0.00463 -0.00008 0.00002 -0.00005 -2.35227 D40 0.75476 0.00080 -0.00010 -0.00007 -0.00017 0.75459 D41 0.02197 -0.00026 -0.00000 0.00003 0.00003 0.02200 D42 -3.12374 -0.00016 0.00000 0.00005 0.00005 -3.12369 D43 3.13327 -0.00017 0.00000 -0.00006 -0.00005 3.13322 D44 -0.01243 -0.00007 0.00001 -0.00004 -0.00003 -0.01246 D45 3.13052 0.00014 -0.00000 -0.00005 -0.00006 3.13046 D46 0.01374 0.00009 0.00001 -0.00006 -0.00005 0.01369 D47 0.02033 0.00004 -0.00001 0.00004 0.00003 0.02036 D48 -3.09644 -0.00001 -0.00000 0.00003 0.00003 -3.09641 D49 -0.01156 -0.00020 0.00000 -0.00007 -0.00006 -0.01162 D50 3.12751 0.00005 0.00000 -0.00002 -0.00002 3.12749 D51 3.13424 -0.00031 -0.00000 -0.00008 -0.00008 3.13416 D52 -0.00988 -0.00005 -0.00001 -0.00004 -0.00004 -0.00992 D53 -0.00210 0.00004 -0.00000 0.00000 -0.00000 -0.00210 D54 3.13621 -0.00001 -0.00001 0.00003 0.00002 3.13623 D55 3.13528 0.00014 0.00000 0.00002 0.00002 3.13530 D56 -0.00959 0.00010 -0.00000 0.00005 0.00004 -0.00955 D57 0.00939 0.00001 -0.00000 0.00004 0.00003 0.00942 D58 3.14138 -0.00002 -0.00001 0.00000 -0.00001 3.14137 D59 -3.12885 0.00006 0.00001 0.00001 0.00001 -3.12883 D60 0.00315 0.00003 -0.00000 -0.00003 -0.00003 0.00312 D61 -0.00161 -0.00003 0.00000 -0.00004 -0.00003 -0.00164 D62 3.12699 -0.00001 0.00000 -0.00002 -0.00001 3.12698 D63 -3.13367 -0.00001 0.00001 -0.00000 0.00001 -3.13366 D64 -0.00507 0.00002 0.00001 0.00002 0.00003 -0.00504 D65 -0.01364 0.00001 0.00000 -0.00000 0.00000 -0.01364 D66 3.10322 0.00005 -0.00001 0.00001 0.00000 3.10322 D67 3.14098 -0.00002 0.00000 -0.00002 -0.00002 3.14096 D68 -0.02534 0.00003 -0.00001 -0.00002 -0.00002 -0.02536 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.865663D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4299 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4455 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3982 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4239 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.371 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4319 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4178 -DE/DX = -0.0001 ! ! R13 R(7,8) 1.4168 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4912 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4432 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4316 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3988 -DE/DX = 0.0001 ! ! R18 R(9,12) 1.4291 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3693 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4231 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0863 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3718 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0853 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2168 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1118 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3187 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.1932 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.4873 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9315 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2724 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7961 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9112 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.3899 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.6987 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0758 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3411 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.5818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9502 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.1157 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.9231 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.8111 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9818 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.2062 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 120.867 -DE/DX = 0.0002 ! ! A20 A(6,7,20) 120.1973 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.3399 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4164 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 122.8579 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.7015 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.1641 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.348 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.4875 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.0721 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9601 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9676 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.9985 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3022 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6991 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.9077 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.4204 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.6697 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.8472 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4325 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.7162 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.1873 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.593 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.2046 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.8105 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.4238 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 119.7365 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0915 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.8446 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.7615 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.1746 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) 0.3735 -DE/DX = 0.0001 ! ! D6 D(2,1,6,7) -179.2856 -DE/DX = 0.0002 ! ! D7 D(10,1,6,5) -179.9508 -DE/DX = 0.0002 ! ! D8 D(10,1,6,7) 0.3901 -DE/DX = 0.0003 ! ! D9 D(2,1,10,9) 179.5064 -DE/DX = 0.0003 ! ! D10 D(2,1,10,11) -0.349 -DE/DX = 0.0001 ! ! D11 D(6,1,10,9) -0.163 -DE/DX = 0.0002 ! ! D12 D(6,1,10,11) 179.9815 -DE/DX = -0.0001 ! ! D13 D(1,2,3,4) -0.1252 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9796 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.9404 -DE/DX = -0.0001 ! ! D16 D(26,2,3,25) 0.0859 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0485 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.5327 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9039 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.3228 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2507 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.5292 -DE/DX = -0.0001 ! ! D23 D(24,4,5,6) 179.8308 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.0509 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.4552 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.1884 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) 178.3389 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -2.0175 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 0.2237 -DE/DX = -0.0007 ! ! D30 D(1,6,7,20) 171.2272 -DE/DX = 0.0009 ! ! D31 D(5,6,7,8) -179.4159 -DE/DX = -0.0006 ! ! D32 D(5,6,7,20) -8.4124 -DE/DX = 0.001 ! ! D33 D(6,7,8,9) -1.0452 -DE/DX = 0.0007 ! ! D34 D(6,7,8,15) -179.2161 -DE/DX = 0.0006 ! ! D35 D(20,7,8,9) -172.212 -DE/DX = -0.0009 ! ! D36 D(20,7,8,15) 9.6171 -DE/DX = -0.001 ! ! D37 D(6,7,20,21) 53.9999 -DE/DX = -0.0062 ! ! D38 D(6,7,20,22) -127.9836 -DE/DX = -0.0008 ! ! D39 D(8,7,20,21) -134.7721 -DE/DX = -0.0046 ! ! D40 D(8,7,20,22) 43.2444 -DE/DX = 0.0008 ! ! D41 D(7,8,9,10) 1.2586 -DE/DX = -0.0003 ! ! D42 D(7,8,9,12) -178.977 -DE/DX = -0.0002 ! ! D43 D(15,8,9,10) 179.5233 -DE/DX = -0.0002 ! ! D44 D(15,8,9,12) -0.7124 -DE/DX = -0.0001 ! ! D45 D(7,8,15,14) 179.3654 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) 0.7875 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) 1.1649 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -177.413 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.6621 -DE/DX = -0.0002 ! ! D50 D(8,9,10,11) 179.1933 -DE/DX = 0.0001 ! ! D51 D(12,9,10,1) 179.5788 -DE/DX = -0.0003 ! ! D52 D(12,9,10,11) -0.5658 -DE/DX = -0.0001 ! ! D53 D(8,9,12,13) -0.1203 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.6916 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.6384 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.5497 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) 0.5378 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9877 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.2696 -DE/DX = 0.0001 ! ! D60 D(19,12,13,18) 0.1803 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.092 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.1634 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.5461 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.2907 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.7817 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 177.8016 -DE/DX = 0.0001 ! ! D67 D(17,14,15,8) 179.9651 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.4516 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00769067 RMS(Int)= 0.00575927 Iteration 2 RMS(Cart)= 0.00016532 RMS(Int)= 0.00575707 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00575707 Iteration 1 RMS(Cart)= 0.00330323 RMS(Int)= 0.00245446 Iteration 2 RMS(Cart)= 0.00141392 RMS(Int)= 0.00273812 Iteration 3 RMS(Cart)= 0.00060404 RMS(Int)= 0.00300373 Iteration 4 RMS(Cart)= 0.00025785 RMS(Int)= 0.00313627 Iteration 5 RMS(Cart)= 0.00011004 RMS(Int)= 0.00319579 Iteration 6 RMS(Cart)= 0.00004695 RMS(Int)= 0.00322169 Iteration 7 RMS(Cart)= 0.00002003 RMS(Int)= 0.00323283 Iteration 8 RMS(Cart)= 0.00000855 RMS(Int)= 0.00323760 Iteration 9 RMS(Cart)= 0.00000365 RMS(Int)= 0.00323963 Iteration 10 RMS(Cart)= 0.00000156 RMS(Int)= 0.00324050 Iteration 11 RMS(Cart)= 0.00000066 RMS(Int)= 0.00324087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018747 -0.009151 0.010441 2 6 0 0.005024 0.027904 1.439675 3 6 0 1.190032 0.060061 2.122832 4 6 0 2.421588 0.054257 1.408428 5 6 0 2.444660 0.017160 0.038168 6 6 0 1.229442 -0.011491 -0.718841 7 6 0 1.200058 -0.036195 -2.136681 8 6 0 -0.034174 -0.038829 -2.833433 9 6 0 -1.271069 -0.054287 -2.089867 10 6 0 -1.226491 -0.034153 -0.692480 11 1 0 -2.161137 -0.031665 -0.135001 12 6 0 -2.513009 -0.082615 -2.796269 13 6 0 -2.545738 -0.091988 -4.165027 14 6 0 -1.329540 -0.084842 -4.903765 15 6 0 -0.117103 -0.067310 -4.262389 16 1 0 0.793859 -0.099442 -4.851410 17 1 0 -1.364243 -0.106077 -5.989554 18 1 0 -3.495172 -0.113491 -4.692432 19 1 0 -3.434248 -0.098955 -2.218868 20 6 0 2.453029 0.176660 -2.916684 21 8 0 3.453427 -0.513771 -2.855179 22 1 0 2.381721 0.973058 -3.689195 23 1 0 3.390373 -0.011641 -0.488533 24 1 0 3.357413 0.072377 1.960388 25 1 0 1.197810 0.088072 3.208879 26 1 0 -0.943880 0.031774 1.970612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429912 0.000000 3 C 2.434776 1.368204 0.000000 4 C 2.813116 2.416909 1.423775 0.000000 5 C 2.463703 2.813567 2.433465 1.370955 0.000000 6 C 1.445625 2.481923 2.842846 2.439427 1.432005 7 C 2.469079 3.771278 4.260612 3.750748 2.506362 8 C 2.844071 4.273809 5.106175 4.902327 3.793922 9 C 2.445740 3.754043 4.880259 5.087786 4.282555 10 C 1.397630 2.463040 3.711393 4.210713 3.743504 11 H 2.147439 2.678695 4.041851 4.836416 4.609309 12 C 3.755577 4.929090 6.158768 6.484478 5.711608 13 C 4.881299 6.159013 7.315481 7.467202 6.525552 14 C 5.086583 6.483287 7.466077 7.343983 6.219139 15 C 4.274358 5.704167 6.518886 6.214330 5.006452 16 H 4.930120 6.341627 6.987306 6.469829 5.162046 17 H 6.149772 7.555547 8.506629 8.311941 7.131365 18 H 5.849225 7.062160 8.272187 8.500393 7.594554 19 H 4.079648 5.022909 6.345046 6.889960 6.298352 20 C 3.835657 4.999272 5.196679 4.326957 2.959166 21 O 4.530167 5.534498 5.498439 4.423312 3.109817 22 H 4.518218 5.731258 6.002778 5.179918 3.848499 23 H 3.445443 3.896169 3.415533 2.131043 1.082874 24 H 3.899665 3.392879 2.173494 1.086626 2.128637 25 H 3.423371 2.134582 1.086436 2.177246 3.407795 26 H 2.167906 1.087349 2.139522 3.412174 3.900866 6 7 8 9 10 6 C 0.000000 7 C 1.418360 0.000000 8 C 2.463529 1.417321 0.000000 9 C 2.852034 2.471636 1.443273 0.000000 10 C 2.456179 2.823802 2.450576 1.398243 0.000000 11 H 3.440538 3.912080 3.435922 2.148077 1.088279 12 C 4.280970 3.771482 2.479500 1.429063 2.466456 13 C 5.112207 4.260080 2.843224 2.435670 3.715150 14 C 4.905850 3.749398 2.442614 2.814671 4.212851 15 C 3.791179 2.500903 1.431644 2.460012 3.738462 16 H 4.156392 2.745678 2.182096 3.448490 4.624151 17 H 5.875080 4.628731 3.425596 3.901143 5.299353 18 H 6.174286 5.346309 3.929371 3.423957 4.599220 19 H 4.899768 4.635459 3.455692 2.167482 2.684818 20 C 2.522515 1.491191 2.497908 3.821762 4.304694 21 O 3.124474 2.412881 3.519859 4.808086 5.177735 22 H 3.334680 2.196639 2.755502 4.117786 4.797288 23 H 2.173169 2.741255 4.150520 4.929009 4.621421 24 H 3.422507 4.631624 5.873325 6.151703 5.297285 25 H 3.929109 5.347005 6.167935 5.847422 4.594864 26 H 3.458086 4.633675 4.889929 4.074550 2.678857 11 12 13 14 15 11 H 0.000000 12 C 2.684913 0.000000 13 C 4.048786 1.369181 0.000000 14 C 4.841022 2.417053 1.422998 0.000000 15 C 4.605940 2.808934 2.430712 1.371741 0.000000 16 H 5.566068 3.893490 3.409412 2.124094 1.085278 17 H 5.909008 3.393713 2.173713 1.086551 2.130718 18 H 4.749371 2.135658 1.086298 2.176107 3.405645 19 H 2.442916 1.087354 2.139400 3.411549 3.896207 20 C 5.391817 4.974260 5.159284 4.280736 2.911361 21 O 6.257406 5.982285 6.154965 5.220868 3.863710 22 H 5.854855 5.086270 5.063654 4.045712 2.766774 23 H 5.562791 6.338817 6.982870 6.463529 5.152424 24 H 5.903885 7.557225 8.508520 8.313172 7.128445 25 H 4.741138 7.061240 8.271702 8.498964 7.587687 26 H 2.432970 5.019801 6.342502 6.886174 6.288377 16 17 18 19 20 16 H 0.000000 17 H 2.439840 0.000000 18 H 4.291999 2.494682 0.000000 19 H 4.980679 4.301517 2.474357 0.000000 20 C 2.563639 4.908568 6.214384 5.934892 0.000000 21 O 3.351106 5.761985 7.198524 6.929432 1.217076 22 H 2.241050 4.526415 6.060111 6.093978 1.111804 23 H 5.077823 7.271625 8.068077 7.041102 2.609595 24 H 7.280242 9.248105 9.552616 7.976351 4.961311 25 H 8.072583 9.550549 9.192139 7.138023 6.253474 26 H 7.041090 7.972450 7.136270 4.875527 5.953625 21 22 23 24 25 21 O 0.000000 22 H 2.013653 0.000000 23 H 2.420150 3.497320 0.000000 24 H 4.852059 5.803533 2.450583 0.000000 25 H 6.497909 7.054663 4.299782 2.494566 0.000000 26 H 6.551503 6.631671 4.983475 4.301496 2.474532 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9587675 0.4455300 0.3059581 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4892093328 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002890 -0.001030 -0.003839 Rot= 0.999999 0.000438 -0.000572 0.001005 Ang= 0.14 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) = -652.840229413 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166500 -0.000247216 0.000137262 2 6 0.000075493 -0.000013990 -0.000000698 3 6 -0.000068705 0.000093547 0.000016470 4 6 0.000420225 -0.000045840 -0.000119931 5 6 -0.000317045 -0.000081574 -0.000168933 6 6 0.000815558 -0.005079895 -0.000381355 7 6 -0.001498952 0.012256948 0.005689722 8 6 0.000703403 -0.000568144 -0.000663537 9 6 0.000145600 -0.000204048 -0.000123929 10 6 -0.000233261 0.000202664 0.000195006 11 1 0.000008816 0.000016193 -0.000000111 12 6 0.000064879 -0.000006977 -0.000033375 13 6 -0.000003233 0.000040486 -0.000047665 14 6 0.000006722 -0.000008920 -0.000097368 15 6 0.000037780 0.000022453 -0.000045385 16 1 0.000033725 -0.000053175 -0.000013140 17 1 0.000000769 0.000006318 -0.000000938 18 1 -0.000005124 -0.000004768 0.000000190 19 1 0.000024921 -0.000035269 0.000021910 20 6 -0.004987061 -0.014657723 -0.013328082 21 8 0.002995302 0.005973557 0.006945366 22 1 0.001231721 0.002452449 0.002253346 23 1 0.000350553 0.000008990 -0.000215382 24 1 0.000002669 -0.000022404 0.000004164 25 1 0.000027227 0.000005017 -0.000013889 26 1 0.000001518 -0.000048680 -0.000009720 ------------------------------------------------------------------- Cartesian Forces: Max 0.014657723 RMS 0.003072744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010116178 RMS 0.001222591 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01094 0.01542 0.01649 0.01697 0.01806 Eigenvalues --- 0.01848 0.01910 0.01952 0.01956 0.02004 Eigenvalues --- 0.02072 0.02110 0.02115 0.02157 0.02176 Eigenvalues --- 0.02196 0.02218 0.02273 0.02407 0.02539 Eigenvalues --- 0.02676 0.04619 0.13964 0.15229 0.15485 Eigenvalues --- 0.15993 0.15999 0.15999 0.16002 0.16004 Eigenvalues --- 0.16031 0.16281 0.20104 0.21448 0.22047 Eigenvalues --- 0.22467 0.22683 0.23093 0.23661 0.24585 Eigenvalues --- 0.25258 0.26547 0.31098 0.32147 0.34776 Eigenvalues --- 0.34994 0.35123 0.35131 0.35178 0.35204 Eigenvalues --- 0.35232 0.35266 0.35505 0.35945 0.36605 Eigenvalues --- 0.37401 0.38872 0.39271 0.40239 0.40394 Eigenvalues --- 0.41590 0.41731 0.44667 0.45705 0.48199 Eigenvalues --- 0.48674 0.49203 0.50297 0.50868 0.54376 Eigenvalues --- 0.851021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.27503460D-04 EMin= 1.09361871D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01473017 RMS(Int)= 0.00060693 Iteration 2 RMS(Cart)= 0.00060457 RMS(Int)= 0.00014142 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00014142 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70214 0.00005 0.00000 0.00009 0.00009 2.70223 R2 2.73184 -0.00046 0.00000 -0.00018 -0.00018 2.73166 R3 2.64114 0.00050 0.00000 0.00113 0.00112 2.64226 R4 2.58553 0.00030 0.00000 0.00041 0.00041 2.58594 R5 2.05479 -0.00001 0.00000 0.00002 0.00002 2.05481 R6 2.69055 0.00028 0.00000 0.00086 0.00086 2.69141 R7 2.05307 -0.00001 0.00000 -0.00002 -0.00002 2.05305 R8 2.59073 -0.00017 0.00000 -0.00063 -0.00063 2.59010 R9 2.05343 0.00000 0.00000 -0.00005 -0.00005 2.05338 R10 2.70610 -0.00021 0.00000 0.00000 0.00000 2.70610 R11 2.04634 0.00041 0.00000 0.00105 0.00105 2.04739 R12 2.68031 -0.00140 0.00000 -0.00434 -0.00433 2.67598 R13 2.67835 -0.00079 0.00000 -0.00444 -0.00443 2.67392 R14 2.81794 0.00063 0.00000 0.00434 0.00434 2.82228 R15 2.72739 -0.00001 0.00000 -0.00056 -0.00056 2.72684 R16 2.70541 0.00003 0.00000 -0.00036 -0.00036 2.70506 R17 2.64230 0.00078 0.00000 0.00147 0.00146 2.64376 R18 2.70054 -0.00001 0.00000 -0.00006 -0.00006 2.70048 R19 2.05655 -0.00001 0.00000 -0.00005 -0.00005 2.05650 R20 2.58738 0.00017 0.00000 0.00049 0.00049 2.58787 R21 2.05480 -0.00001 0.00000 -0.00001 -0.00001 2.05479 R22 2.68908 0.00010 0.00000 0.00075 0.00075 2.68983 R23 2.05281 0.00000 0.00000 0.00005 0.00005 2.05286 R24 2.59222 0.00001 0.00000 -0.00037 -0.00037 2.59184 R25 2.05328 0.00000 0.00000 -0.00003 -0.00003 2.05325 R26 2.05088 0.00004 0.00000 0.00073 0.00073 2.05161 R27 2.29994 -0.00058 0.00000 -0.00229 -0.00229 2.29765 R28 2.10101 0.00011 0.00000 0.00152 0.00152 2.10252 A1 2.08280 -0.00035 0.00000 -0.00227 -0.00227 2.08053 A2 2.11476 0.00076 0.00000 0.00278 0.00278 2.11754 A3 2.08561 -0.00040 0.00000 -0.00050 -0.00051 2.08510 A4 2.11073 -0.00005 0.00000 0.00024 0.00024 2.11097 A5 2.06421 0.00001 0.00000 0.00016 0.00016 2.06437 A6 2.10824 0.00003 0.00000 -0.00040 -0.00040 2.10784 A7 2.09271 0.00014 0.00000 0.00134 0.00134 2.09406 A8 2.10126 -0.00004 0.00000 -0.00060 -0.00059 2.10067 A9 2.08921 -0.00010 0.00000 -0.00075 -0.00075 2.08846 A10 2.11318 -0.00024 0.00000 -0.00139 -0.00139 2.11179 A11 2.08289 0.00012 0.00000 0.00036 0.00036 2.08326 A12 2.08709 0.00012 0.00000 0.00103 0.00103 2.08812 A13 2.11137 -0.00012 0.00000 -0.00051 -0.00051 2.11086 A14 2.09620 0.00008 0.00000 -0.00045 -0.00045 2.09575 A15 2.07541 0.00004 0.00000 0.00097 0.00097 2.07638 A16 2.05556 0.00062 0.00000 0.00258 0.00257 2.05813 A17 2.07880 0.00004 0.00000 -0.00184 -0.00182 2.07697 A18 2.14882 -0.00066 0.00000 -0.00074 -0.00075 2.14808 A19 2.10539 0.00123 0.00000 0.00501 0.00499 2.11037 A20 2.09785 -0.00098 0.00000 -0.00233 -0.00239 2.09546 A21 2.06557 0.00010 0.00000 0.00025 0.00019 2.06576 A22 2.08639 -0.00079 0.00000 -0.00205 -0.00204 2.08435 A23 2.14261 0.00045 0.00000 -0.00154 -0.00155 2.14105 A24 2.05372 0.00035 0.00000 0.00371 0.00370 2.05742 A25 2.07991 0.00006 0.00000 -0.00016 -0.00016 2.07975 A26 2.08327 -0.00027 0.00000 -0.00262 -0.00262 2.08065 A27 2.11999 0.00022 0.00000 0.00278 0.00278 2.12277 A28 2.12991 -0.00011 0.00000 -0.00037 -0.00037 2.12954 A29 2.07656 0.00005 0.00000 0.00006 0.00007 2.07662 A30 2.07670 0.00006 0.00000 0.00032 0.00032 2.07702 A31 2.11188 0.00005 0.00000 -0.00006 -0.00006 2.11183 A32 2.06474 -0.00006 0.00000 0.00046 0.00046 2.06520 A33 2.10656 0.00000 0.00000 -0.00040 -0.00040 2.10616 A34 2.09268 0.00008 0.00000 0.00168 0.00168 2.09436 A35 2.10178 -0.00004 0.00000 -0.00087 -0.00087 2.10092 A36 2.08868 -0.00004 0.00000 -0.00081 -0.00081 2.08787 A37 2.10918 -0.00008 0.00000 -0.00121 -0.00122 2.10797 A38 2.08447 0.00004 0.00000 0.00005 0.00005 2.08452 A39 2.08945 0.00004 0.00000 0.00118 0.00118 2.09063 A40 2.11547 -0.00014 0.00000 -0.00146 -0.00145 2.11402 A41 2.08712 0.00006 0.00000 -0.00157 -0.00158 2.08554 A42 2.08032 0.00008 0.00000 0.00306 0.00306 2.08338 A43 2.19352 0.00045 0.00000 -0.00038 -0.00135 2.19217 A44 1.99523 0.00062 0.00000 0.00331 0.00234 1.99757 A45 2.08769 0.00025 0.00000 0.00592 0.00496 2.09265 D1 -0.00084 -0.00006 0.00000 -0.00045 -0.00045 -0.00129 D2 3.13878 0.00001 0.00000 0.00032 0.00032 3.13910 D3 -3.13495 -0.00019 0.00000 -0.00220 -0.00219 -3.13715 D4 0.00466 -0.00011 0.00000 -0.00142 -0.00142 0.00324 D5 0.00535 0.00014 0.00000 0.00203 0.00203 0.00739 D6 -3.13181 0.00018 0.00000 0.00096 0.00096 -3.13085 D7 3.13959 0.00026 0.00000 0.00377 0.00376 -3.13983 D8 0.00244 0.00030 0.00000 0.00269 0.00268 0.00512 D9 3.12792 0.00045 0.00000 0.00366 0.00365 3.13157 D10 -0.00695 0.00007 0.00000 0.00065 0.00065 -0.00629 D11 -0.00619 0.00033 0.00000 0.00192 0.00191 -0.00428 D12 -3.14105 -0.00005 0.00000 -0.00109 -0.00109 3.14105 D13 -0.00209 -0.00005 0.00000 -0.00160 -0.00160 -0.00369 D14 -3.14157 0.00003 0.00000 -0.00015 -0.00015 3.14146 D15 3.14152 -0.00012 0.00000 -0.00239 -0.00239 3.13913 D16 0.00205 -0.00005 0.00000 -0.00095 -0.00095 0.00110 D17 0.00032 0.00008 0.00000 0.00207 0.00207 0.00239 D18 -3.13355 0.00005 0.00000 0.00175 0.00175 -3.13180 D19 3.13981 0.00001 0.00000 0.00064 0.00064 3.14045 D20 0.00594 -0.00003 0.00000 0.00032 0.00032 0.00626 D21 0.00446 -0.00001 0.00000 -0.00042 -0.00042 0.00403 D22 -3.11498 -0.00008 0.00000 -0.00112 -0.00112 -3.11610 D23 3.13831 0.00003 0.00000 -0.00011 -0.00011 3.13821 D24 0.01888 -0.00005 0.00000 -0.00080 -0.00080 0.01807 D25 -0.00718 -0.00010 0.00000 -0.00161 -0.00161 -0.00880 D26 3.12978 -0.00014 0.00000 -0.00049 -0.00049 3.12929 D27 3.11251 -0.00003 0.00000 -0.00094 -0.00094 3.11157 D28 -0.03371 -0.00007 0.00000 0.00018 0.00018 -0.03353 D29 0.01600 -0.00091 0.00000 -0.00637 -0.00638 0.00962 D30 2.97321 0.00130 0.00000 0.01231 0.01231 2.98552 D31 -3.12091 -0.00087 0.00000 -0.00751 -0.00752 -3.12843 D32 -0.16370 0.00134 0.00000 0.01117 0.01117 -0.15253 D33 -0.03040 0.00092 0.00000 0.00557 0.00558 -0.02482 D34 -3.13827 0.00082 0.00000 0.00127 0.00129 -3.13698 D35 -2.99095 -0.00113 0.00000 -0.01249 -0.01252 -3.00347 D36 0.18436 -0.00124 0.00000 -0.01679 -0.01681 0.16755 D37 1.04719 -0.01012 0.00000 0.00000 0.00000 1.04720 D38 -2.22023 0.00224 0.00000 0.08265 0.08269 -2.13754 D39 -2.27463 -0.00783 0.00000 0.01876 0.01873 -2.25590 D40 0.74113 0.00452 0.00000 0.10142 0.10142 0.84255 D41 0.02641 -0.00032 0.00000 -0.00106 -0.00105 0.02535 D42 -3.12094 -0.00021 0.00000 -0.00083 -0.00083 -3.12177 D43 3.13598 -0.00021 0.00000 0.00293 0.00294 3.13892 D44 -0.01136 -0.00010 0.00000 0.00316 0.00316 -0.00820 D45 3.12811 0.00017 0.00000 0.00156 0.00156 3.12966 D46 0.01216 0.00012 0.00000 -0.00005 -0.00005 0.01211 D47 0.01964 0.00008 0.00000 -0.00256 -0.00256 0.01708 D48 -3.09630 0.00004 0.00000 -0.00417 -0.00417 -3.10048 D49 -0.00821 -0.00033 0.00000 -0.00275 -0.00275 -0.01096 D50 3.12665 0.00005 0.00000 0.00025 0.00025 3.12690 D51 3.13926 -0.00044 0.00000 -0.00296 -0.00296 3.13630 D52 -0.00907 -0.00006 0.00000 0.00004 0.00004 -0.00902 D53 -0.00279 0.00005 0.00000 -0.00185 -0.00185 -0.00463 D54 3.13634 -0.00002 0.00000 -0.00161 -0.00161 3.13473 D55 3.13292 0.00016 0.00000 -0.00163 -0.00163 3.13129 D56 -0.01115 0.00009 0.00000 -0.00139 -0.00139 -0.01254 D57 0.00928 0.00003 0.00000 -0.00021 -0.00021 0.00907 D58 -3.14152 -0.00002 0.00000 -0.00021 -0.00021 3.14146 D59 -3.12978 0.00009 0.00000 -0.00045 -0.00045 -3.13023 D60 0.00261 0.00004 0.00000 -0.00045 -0.00045 0.00215 D61 -0.00110 -0.00005 0.00000 0.00088 0.00088 -0.00022 D62 3.12710 -0.00003 0.00000 0.00198 0.00198 3.12908 D63 -3.13356 0.00000 0.00000 0.00088 0.00088 -3.13268 D64 -0.00535 0.00003 0.00000 0.00198 0.00198 -0.00337 D65 -0.01374 -0.00000 0.00000 0.00060 0.00060 -0.01314 D66 3.10230 0.00004 0.00000 0.00214 0.00214 3.10444 D67 3.14128 -0.00003 0.00000 -0.00050 -0.00050 3.14079 D68 -0.02586 0.00002 0.00000 0.00104 0.00104 -0.02482 Item Value Threshold Converged? Maximum Force 0.003565 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.106407 0.001800 NO RMS Displacement 0.014841 0.001200 NO Predicted change in Energy=-3.198955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021737 -0.004748 0.010338 2 6 0 0.007459 0.031890 1.439529 3 6 0 1.195100 0.061970 2.118628 4 6 0 2.425500 0.052463 1.401371 5 6 0 2.443618 0.016220 0.031348 6 6 0 1.225272 -0.008246 -0.720766 7 6 0 1.191196 -0.031284 -2.136238 8 6 0 -0.039884 -0.039026 -2.833761 9 6 0 -1.276151 -0.054383 -2.089720 10 6 0 -1.230701 -0.030327 -0.691649 11 1 0 -2.164797 -0.028007 -0.133296 12 6 0 -2.516491 -0.086878 -2.798685 13 6 0 -2.546231 -0.098091 -4.167758 14 6 0 -1.329355 -0.088464 -4.906116 15 6 0 -0.118229 -0.067713 -4.262781 16 1 0 0.795939 -0.095872 -4.847734 17 1 0 -1.363444 -0.109331 -5.991915 18 1 0 -3.494938 -0.122967 -4.696379 19 1 0 -3.439165 -0.104682 -2.223635 20 6 0 2.448354 0.165422 -2.918137 21 8 0 3.437382 -0.539160 -2.857195 22 1 0 2.417608 1.017527 -3.632887 23 1 0 3.388111 -0.014437 -0.498575 24 1 0 3.362729 0.067316 1.950989 25 1 0 1.206095 0.089816 3.204641 26 1 0 -0.939354 0.036412 1.974201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429958 0.000000 3 C 2.435166 1.368419 0.000000 4 C 2.815531 2.418429 1.424230 0.000000 5 C 2.465534 2.813910 2.432618 1.370622 0.000000 6 C 1.445530 2.480232 2.840423 2.438791 1.432006 7 C 2.465705 3.767139 4.255890 3.747692 2.503846 8 C 2.844363 4.274140 5.105050 4.901309 3.792055 9 C 2.446683 3.756420 4.881681 5.089337 4.282592 10 C 1.398225 2.465528 3.713581 4.213715 3.745065 11 H 2.147993 2.682548 4.045759 4.840713 4.611567 12 C 3.757812 4.934257 6.162632 6.487154 5.711602 13 C 4.882445 6.162783 7.317228 7.466992 6.522588 14 C 5.088063 6.486043 7.466092 7.341879 6.214888 15 C 4.274672 5.704565 6.516444 6.210283 5.000965 16 H 4.927247 6.337799 6.979574 6.459782 5.151005 17 H 6.151273 7.558153 8.506257 8.309209 7.126653 18 H 5.850665 7.066833 8.274961 8.500878 7.591919 19 H 4.084046 5.031564 6.352907 6.896351 6.301325 20 C 3.834876 4.996504 5.191373 4.321045 2.953260 21 O 4.524804 5.527414 5.490720 4.416934 3.104786 22 H 4.502060 5.701728 5.957142 5.125931 3.798672 23 H 3.447630 3.897076 3.415390 2.130937 1.083432 24 H 3.902042 3.394213 2.174108 1.086600 2.128943 25 H 3.423461 2.134409 1.086425 2.177183 3.406856 26 H 2.168057 1.087359 2.139488 3.413303 3.901229 6 7 8 9 10 6 C 0.000000 7 C 1.416069 0.000000 8 C 2.462988 1.414976 0.000000 9 C 2.851890 2.467894 1.442979 0.000000 10 C 2.456244 2.820004 2.450870 1.399016 0.000000 11 H 3.440651 3.908258 3.436260 2.148949 1.088255 12 C 4.280738 3.766812 2.477318 1.429032 2.469019 13 C 5.110192 4.254398 2.839862 2.435828 3.717330 14 C 4.904050 3.745487 2.441277 2.817105 4.216022 15 C 3.788720 2.497621 1.431454 2.462348 3.740585 16 H 4.150165 2.740914 2.181266 3.449916 4.624350 17 H 5.873387 4.625854 3.425010 3.903559 5.302517 18 H 6.172442 5.340654 3.926041 3.423798 4.601436 19 H 4.901518 4.631767 3.454226 2.167739 2.688833 20 C 2.520819 1.493488 2.498049 3.821849 4.304766 21 O 3.120838 2.413103 3.513127 4.800148 5.171025 22 H 3.309732 2.200920 2.791805 4.144178 4.801983 23 H 2.174231 2.740192 4.147872 4.928354 4.622872 24 H 3.422384 4.629330 5.872215 6.153157 5.300252 25 H 3.926678 5.342272 6.166957 5.849153 4.597117 26 H 3.456942 4.630284 4.891956 4.078863 2.682553 11 12 13 14 15 11 H 0.000000 12 C 2.689136 0.000000 13 C 4.053058 1.369441 0.000000 14 C 4.845763 2.418793 1.423395 0.000000 15 C 4.608976 2.809912 2.430051 1.371545 0.000000 16 H 5.567449 3.894981 3.410642 2.126108 1.085664 17 H 5.913730 3.395105 2.174089 1.086535 2.131243 18 H 4.753948 2.135393 1.086326 2.175990 3.404882 19 H 2.449369 1.087348 2.139389 3.412809 3.897191 20 C 5.392024 4.972687 5.155277 4.276401 2.906849 21 O 6.250225 5.971314 6.141315 5.207973 3.852312 22 H 5.859924 5.124543 5.115701 4.109022 2.829308 23 H 5.564926 6.337198 6.977558 6.456498 5.144560 24 H 5.908204 7.559657 8.507775 8.310223 7.123640 25 H 4.745379 7.066031 8.274510 8.499686 7.585581 26 H 2.438730 5.028221 6.350102 6.892492 6.291663 16 17 18 19 20 16 H 0.000000 17 H 2.443822 0.000000 18 H 4.293632 2.494368 0.000000 19 H 4.982176 4.302160 2.473441 0.000000 20 C 2.553840 4.904427 6.210317 5.934490 0.000000 21 O 3.337060 5.749709 7.184211 6.919325 1.215864 22 H 2.311995 4.596866 6.114732 6.127571 1.112608 23 H 5.063711 7.263818 8.062859 7.042419 2.601878 24 H 7.268953 9.244330 9.552555 7.982658 4.955209 25 H 8.064952 9.550855 9.196255 7.147198 6.247986 26 H 7.040422 7.978728 7.145141 4.887820 5.952158 21 22 23 24 25 21 O 0.000000 22 H 2.016163 0.000000 23 H 2.416785 3.439584 0.000000 24 H 4.846857 5.742458 2.451060 0.000000 25 H 6.490001 7.005726 4.299520 2.494638 0.000000 26 H 6.544424 6.608420 4.984392 4.302257 2.473820 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9607809 0.4455034 0.3062719 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6958571234 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002706 0.003018 -0.002495 Rot= 0.999999 0.000867 -0.000286 0.001069 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.840554841 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017050 -0.000070993 0.000016137 2 6 0.000045231 0.000035698 0.000034000 3 6 -0.000027191 -0.000030796 -0.000004506 4 6 -0.000002867 0.000029801 0.000023864 5 6 0.000032890 -0.000016836 0.000015129 6 6 0.000890146 -0.004887395 -0.000041525 7 6 -0.000443053 0.009239840 0.002366939 8 6 0.000204002 -0.000157641 -0.000186663 9 6 -0.000053967 -0.000022720 0.000059835 10 6 -0.000037306 -0.000009333 -0.000035958 11 1 0.000000968 0.000008977 -0.000017870 12 6 -0.000020766 0.000029439 -0.000050556 13 6 -0.000033739 -0.000036408 0.000015591 14 6 -0.000002667 0.000034023 -0.000004504 15 6 -0.000111824 0.000023801 0.000044050 16 1 -0.000013945 -0.000005854 -0.000031882 17 1 0.000011193 -0.000014642 0.000003002 18 1 -0.000002667 0.000013313 -0.000000200 19 1 -0.000000606 0.000000717 0.000013015 20 6 -0.002748371 -0.007840785 -0.006831954 21 8 0.002270297 0.003634061 0.004453254 22 1 0.000055338 0.000025057 0.000131748 23 1 -0.000023829 0.000024760 0.000018074 24 1 -0.000008726 -0.000004653 0.000003498 25 1 -0.000000442 -0.000004454 0.000009853 26 1 0.000004852 0.000003023 -0.000002372 ------------------------------------------------------------------- Cartesian Forces: Max 0.009239840 RMS 0.001860270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006660404 RMS 0.000741836 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.25D-04 DEPred=-3.20D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 9.6679D-01 4.1032D-01 Trust test= 1.02D+00 RLast= 1.37D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01074 0.01545 0.01628 0.01697 0.01805 Eigenvalues --- 0.01849 0.01910 0.01951 0.01957 0.02004 Eigenvalues --- 0.02072 0.02110 0.02115 0.02157 0.02176 Eigenvalues --- 0.02195 0.02217 0.02272 0.02407 0.02539 Eigenvalues --- 0.02678 0.04623 0.13974 0.15231 0.15485 Eigenvalues --- 0.15993 0.15999 0.15999 0.16002 0.16004 Eigenvalues --- 0.16032 0.16284 0.20103 0.21454 0.22047 Eigenvalues --- 0.22471 0.22684 0.23095 0.23660 0.24591 Eigenvalues --- 0.25242 0.26568 0.31118 0.32138 0.34714 Eigenvalues --- 0.34994 0.35123 0.35130 0.35178 0.35204 Eigenvalues --- 0.35231 0.35266 0.35503 0.35943 0.36606 Eigenvalues --- 0.37407 0.38877 0.39271 0.40240 0.40394 Eigenvalues --- 0.41589 0.41730 0.44666 0.45704 0.48235 Eigenvalues --- 0.48675 0.49255 0.50297 0.50904 0.54468 Eigenvalues --- 0.851011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.60656699D-06 EMin= 1.07422978D-02 Quartic linear search produced a step of 0.04324. Iteration 1 RMS(Cart)= 0.00220039 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70223 0.00003 0.00000 0.00004 0.00005 2.70228 R2 2.73166 0.00001 -0.00001 0.00004 0.00003 2.73169 R3 2.64226 0.00010 0.00005 0.00007 0.00012 2.64238 R4 2.58594 -0.00003 0.00002 -0.00008 -0.00006 2.58588 R5 2.05481 -0.00001 0.00000 -0.00001 -0.00001 2.05480 R6 2.69141 -0.00000 0.00004 -0.00003 0.00000 2.69141 R7 2.05305 0.00001 -0.00000 0.00002 0.00002 2.05307 R8 2.59010 0.00004 -0.00003 0.00006 0.00003 2.59013 R9 2.05338 -0.00001 -0.00000 -0.00002 -0.00002 2.05336 R10 2.70610 0.00004 0.00000 0.00012 0.00012 2.70622 R11 2.04739 -0.00003 0.00005 -0.00008 -0.00004 2.04735 R12 2.67598 -0.00007 -0.00019 -0.00003 -0.00022 2.67577 R13 2.67392 0.00005 -0.00019 0.00012 -0.00007 2.67385 R14 2.82228 0.00027 0.00019 0.00063 0.00082 2.82310 R15 2.72684 0.00009 -0.00002 0.00030 0.00028 2.72711 R16 2.70506 0.00001 -0.00002 0.00001 -0.00000 2.70505 R17 2.64376 0.00003 0.00006 -0.00011 -0.00004 2.64371 R18 2.70048 0.00004 -0.00000 0.00010 0.00010 2.70058 R19 2.05650 -0.00001 -0.00000 -0.00002 -0.00003 2.05648 R20 2.58787 -0.00003 0.00002 -0.00009 -0.00007 2.58780 R21 2.05479 0.00001 -0.00000 0.00002 0.00002 2.05481 R22 2.68983 0.00001 0.00003 0.00002 0.00005 2.68988 R23 2.05286 0.00000 0.00000 0.00000 0.00000 2.05286 R24 2.59184 0.00002 -0.00002 0.00001 -0.00000 2.59184 R25 2.05325 -0.00000 -0.00000 -0.00001 -0.00001 2.05324 R26 2.05161 0.00001 0.00003 0.00004 0.00007 2.05168 R27 2.29765 -0.00004 -0.00010 -0.00011 -0.00021 2.29744 R28 2.10252 -0.00007 0.00007 -0.00015 -0.00008 2.10244 A1 2.08053 -0.00000 -0.00010 0.00010 0.00000 2.08053 A2 2.11754 0.00001 0.00012 -0.00009 0.00003 2.11757 A3 2.08510 -0.00001 -0.00002 -0.00001 -0.00003 2.08507 A4 2.11097 0.00002 0.00001 0.00006 0.00007 2.11104 A5 2.06437 -0.00001 0.00001 -0.00005 -0.00004 2.06433 A6 2.10784 -0.00001 -0.00002 -0.00001 -0.00003 2.10782 A7 2.09406 -0.00000 0.00006 -0.00009 -0.00004 2.09402 A8 2.10067 0.00000 -0.00003 0.00004 0.00001 2.10068 A9 2.08846 0.00000 -0.00003 0.00006 0.00003 2.08848 A10 2.11179 0.00001 -0.00006 0.00007 0.00001 2.11179 A11 2.08326 -0.00001 0.00002 -0.00004 -0.00002 2.08323 A12 2.08812 0.00000 0.00004 -0.00003 0.00002 2.08813 A13 2.11086 -0.00001 -0.00002 0.00006 0.00004 2.11090 A14 2.09575 0.00000 -0.00002 -0.00016 -0.00018 2.09557 A15 2.07638 0.00001 0.00004 0.00010 0.00015 2.07652 A16 2.05813 -0.00001 0.00011 -0.00019 -0.00008 2.05805 A17 2.07697 -0.00016 -0.00008 -0.00015 -0.00023 2.07674 A18 2.14808 0.00017 -0.00003 0.00034 0.00031 2.14838 A19 2.11037 0.00031 0.00022 0.00032 0.00054 2.11091 A20 2.09546 -0.00006 -0.00010 -0.00011 -0.00022 2.09524 A21 2.06576 -0.00000 0.00001 0.00044 0.00045 2.06621 A22 2.08435 -0.00021 -0.00009 -0.00031 -0.00039 2.08396 A23 2.14105 0.00029 -0.00007 0.00078 0.00071 2.14177 A24 2.05742 -0.00008 0.00016 -0.00045 -0.00029 2.05713 A25 2.07975 0.00000 -0.00001 0.00005 0.00004 2.07979 A26 2.08065 0.00003 -0.00011 0.00023 0.00012 2.08077 A27 2.12277 -0.00003 0.00012 -0.00028 -0.00016 2.12261 A28 2.12954 0.00007 -0.00002 0.00011 0.00010 2.12963 A29 2.07662 -0.00002 0.00000 0.00003 0.00004 2.07666 A30 2.07702 -0.00005 0.00001 -0.00015 -0.00013 2.07689 A31 2.11183 0.00001 -0.00000 0.00006 0.00006 2.11188 A32 2.06520 -0.00002 0.00002 -0.00015 -0.00013 2.06508 A33 2.10616 0.00000 -0.00002 0.00009 0.00007 2.10623 A34 2.09436 -0.00003 0.00007 -0.00021 -0.00014 2.09422 A35 2.10092 0.00001 -0.00004 0.00011 0.00007 2.10099 A36 2.08787 0.00001 -0.00003 0.00011 0.00007 2.08795 A37 2.10797 0.00003 -0.00005 0.00015 0.00010 2.10806 A38 2.08452 -0.00000 0.00000 0.00006 0.00006 2.08458 A39 2.09063 -0.00003 0.00005 -0.00021 -0.00016 2.09047 A40 2.11402 0.00003 -0.00006 0.00022 0.00016 2.11418 A41 2.08554 0.00002 -0.00007 0.00023 0.00016 2.08570 A42 2.08338 -0.00005 0.00013 -0.00045 -0.00031 2.08307 A43 2.19217 0.00021 -0.00006 0.00011 0.00001 2.19218 A44 1.99757 0.00001 0.00010 -0.00010 -0.00004 1.99753 A45 2.09265 -0.00001 0.00021 -0.00004 0.00013 2.09278 D1 -0.00129 -0.00006 -0.00002 -0.00046 -0.00048 -0.00176 D2 3.13910 0.00000 0.00001 -0.00002 -0.00000 3.13910 D3 -3.13715 -0.00016 -0.00009 0.00005 -0.00005 -3.13720 D4 0.00324 -0.00010 -0.00006 0.00049 0.00043 0.00367 D5 0.00739 0.00008 0.00009 -0.00011 -0.00002 0.00737 D6 -3.13085 0.00017 0.00004 0.00000 0.00005 -3.13080 D7 -3.13983 0.00018 0.00016 -0.00060 -0.00044 -3.14027 D8 0.00512 0.00027 0.00012 -0.00049 -0.00037 0.00474 D9 3.13157 0.00032 0.00016 -0.00055 -0.00039 3.13118 D10 -0.00629 0.00006 0.00003 -0.00012 -0.00009 -0.00638 D11 -0.00428 0.00022 0.00008 -0.00004 0.00004 -0.00424 D12 3.14105 -0.00004 -0.00005 0.00039 0.00034 3.14139 D13 -0.00369 0.00001 -0.00007 0.00083 0.00076 -0.00293 D14 3.14146 0.00003 -0.00001 0.00044 0.00044 -3.14129 D15 3.13913 -0.00005 -0.00010 0.00038 0.00028 3.13941 D16 0.00110 -0.00003 -0.00004 -0.00001 -0.00005 0.00105 D17 0.00239 0.00002 0.00009 -0.00065 -0.00056 0.00183 D18 -3.13180 0.00000 0.00008 -0.00040 -0.00032 -3.13213 D19 3.14045 0.00000 0.00003 -0.00026 -0.00023 3.14021 D20 0.00626 -0.00002 0.00001 -0.00001 0.00000 0.00626 D21 0.00403 -0.00000 -0.00002 0.00008 0.00006 0.00409 D22 -3.11610 -0.00007 -0.00005 -0.00011 -0.00016 -3.11626 D23 3.13821 0.00002 -0.00000 -0.00017 -0.00018 3.13803 D24 0.01807 -0.00004 -0.00003 -0.00036 -0.00040 0.01768 D25 -0.00880 -0.00005 -0.00007 0.00029 0.00022 -0.00858 D26 3.12929 -0.00015 -0.00002 0.00017 0.00015 3.12944 D27 3.11157 0.00001 -0.00004 0.00047 0.00043 3.11200 D28 -0.03353 -0.00008 0.00001 0.00036 0.00036 -0.03317 D29 0.00962 -0.00077 -0.00028 0.00026 -0.00002 0.00960 D30 2.98552 0.00102 0.00053 0.00498 0.00552 2.99103 D31 -3.12843 -0.00067 -0.00033 0.00038 0.00005 -3.12838 D32 -0.15253 0.00112 0.00048 0.00510 0.00558 -0.14695 D33 -0.02482 0.00079 0.00024 0.00049 0.00074 -0.02408 D34 -3.13698 0.00067 0.00006 -0.00066 -0.00061 -3.13759 D35 -3.00347 -0.00097 -0.00054 -0.00410 -0.00464 -3.00812 D36 0.16755 -0.00109 -0.00073 -0.00526 -0.00599 0.16157 D37 1.04720 -0.00666 0.00000 0.00000 0.00000 1.04720 D38 -2.13754 -0.00076 0.00358 -0.00084 0.00274 -2.13480 D39 -2.25590 -0.00488 0.00081 0.00460 0.00540 -2.25050 D40 0.84255 0.00101 0.00438 0.00376 0.00814 0.85069 D41 0.02535 -0.00030 -0.00005 -0.00102 -0.00107 0.02429 D42 -3.12177 -0.00019 -0.00004 -0.00100 -0.00104 -3.12281 D43 3.13892 -0.00018 0.00013 0.00010 0.00023 3.13915 D44 -0.00820 -0.00007 0.00014 0.00012 0.00025 -0.00795 D45 3.12966 0.00016 0.00007 0.00085 0.00092 3.13059 D46 0.01211 0.00011 -0.00000 0.00066 0.00066 0.01277 D47 0.01708 0.00005 -0.00011 -0.00029 -0.00040 0.01668 D48 -3.10048 -0.00001 -0.00018 -0.00048 -0.00066 -3.10114 D49 -0.01096 -0.00021 -0.00012 0.00080 0.00068 -0.01028 D50 3.12690 0.00005 0.00001 0.00036 0.00037 3.12728 D51 3.13630 -0.00032 -0.00013 0.00078 0.00065 3.13695 D52 -0.00902 -0.00005 0.00000 0.00035 0.00035 -0.00868 D53 -0.00463 0.00005 -0.00008 0.00027 0.00019 -0.00444 D54 3.13473 -0.00000 -0.00007 0.00004 -0.00003 3.13470 D55 3.13129 0.00016 -0.00007 0.00029 0.00022 3.13151 D56 -0.01254 0.00010 -0.00006 0.00006 0.00000 -0.01254 D57 0.00907 0.00000 -0.00001 -0.00049 -0.00050 0.00858 D58 3.14146 -0.00002 -0.00001 -0.00005 -0.00006 3.14140 D59 -3.13023 0.00006 -0.00002 -0.00026 -0.00027 -3.13051 D60 0.00215 0.00004 -0.00002 0.00018 0.00016 0.00231 D61 -0.00022 -0.00003 0.00004 0.00032 0.00035 0.00013 D62 3.12908 -0.00001 0.00009 0.00014 0.00022 3.12930 D63 -3.13268 -0.00001 0.00004 -0.00012 -0.00008 -3.13275 D64 -0.00337 0.00001 0.00009 -0.00030 -0.00021 -0.00358 D65 -0.01314 0.00000 0.00003 0.00008 0.00010 -0.01304 D66 3.10444 0.00006 0.00009 0.00028 0.00037 3.10481 D67 3.14079 -0.00002 -0.00002 0.00025 0.00023 3.14102 D68 -0.02482 0.00004 0.00005 0.00046 0.00050 -0.02432 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.014870 0.001800 NO RMS Displacement 0.002202 0.001200 NO Predicted change in Energy=-1.842919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021678 -0.005145 0.010225 2 6 0 0.007485 0.031181 1.439449 3 6 0 1.195025 0.061951 2.118631 4 6 0 2.425453 0.054436 1.401395 5 6 0 2.443657 0.018785 0.031340 6 6 0 1.225342 -0.006977 -0.720898 7 6 0 1.190959 -0.029654 -2.136254 8 6 0 -0.039872 -0.038666 -2.834128 9 6 0 -1.276184 -0.054781 -2.089893 10 6 0 -1.230656 -0.031484 -0.691836 11 1 0 -2.164777 -0.030094 -0.133549 12 6 0 -2.516718 -0.087268 -2.798624 13 6 0 -2.546833 -0.097997 -4.167657 14 6 0 -1.330044 -0.087248 -4.906194 15 6 0 -0.118776 -0.066309 -4.263136 16 1 0 0.795116 -0.093267 -4.848646 17 1 0 -1.364211 -0.107525 -5.991997 18 1 0 -3.495644 -0.122929 -4.696092 19 1 0 -3.439192 -0.105668 -2.223256 20 6 0 2.449378 0.161787 -2.918258 21 8 0 3.435243 -0.547028 -2.857390 22 1 0 2.423316 1.015807 -3.630837 23 1 0 3.388285 -0.010199 -0.498394 24 1 0 3.362628 0.070129 1.951061 25 1 0 1.205932 0.089140 3.204672 26 1 0 -0.939349 0.034444 1.974083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429983 0.000000 3 C 2.435209 1.368388 0.000000 4 C 2.815555 2.418379 1.424232 0.000000 5 C 2.465541 2.813869 2.432639 1.370640 0.000000 6 C 1.445546 2.480269 2.840527 2.438886 1.432068 7 C 2.465454 3.766957 4.255873 3.747800 2.504009 8 C 2.844609 4.274411 5.105381 4.901647 3.792377 9 C 2.446783 3.756522 4.881821 5.089512 4.282787 10 C 1.398289 2.465623 3.713675 4.213802 3.745142 11 H 2.148062 2.682685 4.045869 4.840806 4.611642 12 C 3.757872 4.934258 6.162686 6.487317 5.711853 13 C 4.882594 6.162862 7.317410 7.467341 6.523051 14 C 5.088196 6.486155 7.466351 7.342309 6.215408 15 C 4.274901 5.704816 6.516860 6.210844 5.001582 16 H 4.927834 6.338454 6.980471 6.460869 5.152136 17 H 6.151386 7.558253 8.506509 8.309634 7.127159 18 H 5.850789 7.066861 8.275083 8.501187 7.592363 19 H 4.083864 5.031275 6.352641 6.896215 6.301318 20 C 3.835361 4.996950 5.191687 4.321053 2.953067 21 O 4.524063 5.526904 5.490921 4.417995 3.106146 22 H 4.503073 5.702064 5.956082 5.123240 3.795524 23 H 3.447690 3.897019 3.415321 2.130826 1.083411 24 H 3.902055 3.394149 2.174086 1.086590 2.128961 25 H 3.423508 2.134396 1.086436 2.177210 3.406898 26 H 2.168047 1.087354 2.139439 3.413248 3.901183 6 7 8 9 10 6 C 0.000000 7 C 1.415955 0.000000 8 C 2.463232 1.414939 0.000000 9 C 2.852028 2.467707 1.443126 0.000000 10 C 2.456292 2.819675 2.451007 1.398992 0.000000 11 H 3.440700 3.907914 3.436339 2.148835 1.088241 12 C 4.280935 3.766818 2.477577 1.429083 2.468931 13 C 5.110551 4.254686 2.840189 2.435881 3.717267 14 C 4.904400 3.745843 2.441385 2.817003 4.215899 15 C 3.789145 2.498074 1.431451 2.462257 3.740544 16 H 4.151005 2.741862 2.181391 3.449997 4.624569 17 H 5.873702 4.626198 3.425019 3.903453 5.302388 18 H 6.172788 5.340947 3.926368 3.423874 4.601369 19 H 4.901499 4.631592 3.454422 2.167713 2.688565 20 C 2.520939 1.493920 2.498724 3.822683 4.305457 21 O 3.120883 2.413405 3.512178 4.798844 5.169721 22 H 3.308923 2.201243 2.795345 4.148128 4.804795 23 H 2.174360 2.740658 4.148340 4.928705 4.623039 24 H 3.422470 4.629497 5.872553 6.153332 5.300329 25 H 3.926795 5.342268 6.167290 5.849277 4.597204 26 H 3.456953 4.630032 4.892167 4.078888 2.682598 11 12 13 14 15 11 H 0.000000 12 C 2.688821 0.000000 13 C 4.052728 1.369405 0.000000 14 C 4.845430 2.418687 1.423421 0.000000 15 C 4.608787 2.809868 2.430140 1.371544 0.000000 16 H 5.567504 3.894980 3.410629 2.125947 1.085701 17 H 5.913401 3.395042 2.174144 1.086529 2.131142 18 H 4.753590 2.135404 1.086328 2.176060 3.404980 19 H 2.448820 1.087357 2.139406 3.412771 3.897156 20 C 5.392759 4.973776 5.156608 4.277609 2.907944 21 O 6.248740 5.969981 6.140330 5.207394 3.852047 22 H 5.863065 5.129648 5.121632 4.114727 2.834257 23 H 5.565070 6.337670 6.978311 6.457342 5.145475 24 H 5.908287 7.559828 8.508155 8.310709 7.124256 25 H 4.745484 7.066032 8.274629 8.499908 7.585985 26 H 2.438843 5.028086 6.350001 6.892436 6.291772 16 17 18 19 20 16 H 0.000000 17 H 2.443388 0.000000 18 H 4.293573 2.494516 0.000000 19 H 4.982187 4.302204 2.473540 0.000000 20 C 2.555002 4.905493 6.211686 5.935471 0.000000 21 O 3.337855 5.749234 7.183166 6.917715 1.215752 22 H 2.316061 4.602425 6.120913 6.132536 1.112563 23 H 5.065187 7.264666 8.063613 7.042635 2.601320 24 H 7.270133 9.244822 9.552895 7.982518 4.955067 25 H 8.065852 9.551075 9.196296 7.146855 6.248336 26 H 7.040903 7.978665 7.144973 4.887382 5.952704 21 22 23 24 25 21 O 0.000000 22 H 2.016103 0.000000 23 H 2.419763 3.434538 0.000000 24 H 4.848438 5.738832 2.450906 0.000000 25 H 6.490233 7.004635 4.299445 2.494642 0.000000 26 H 6.543568 6.609517 4.984330 4.302187 2.473776 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9607654 0.4454369 0.3062700 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6620578280 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000199 0.000668 -0.000148 Rot= 1.000000 0.000157 -0.000020 0.000259 Ang= 0.03 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) = -652.840556863 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011968 0.000021544 0.000006568 2 6 0.000006246 -0.000023693 0.000004811 3 6 -0.000007014 0.000004128 -0.000002032 4 6 -0.000002513 -0.000004558 -0.000001733 5 6 -0.000004969 -0.000017372 0.000015388 6 6 0.000804867 -0.004858868 0.000004234 7 6 -0.000202078 0.008811300 0.002162081 8 6 0.000102139 -0.000004577 -0.000069295 9 6 -0.000017843 -0.000001529 0.000046338 10 6 -0.000003840 0.000000938 -0.000011428 11 1 -0.000000607 0.000001257 -0.000002292 12 6 0.000001049 -0.000011178 -0.000014458 13 6 -0.000006420 -0.000005095 0.000004853 14 6 0.000002827 0.000001092 0.000007780 15 6 -0.000032059 -0.000008544 -0.000001201 16 1 -0.000002490 -0.000001752 0.000000683 17 1 0.000003978 -0.000002910 0.000000044 18 1 0.000001040 0.000011266 -0.000000648 19 1 0.000001065 0.000002787 0.000005333 20 6 -0.002889077 -0.007417261 -0.006568965 21 8 0.002239947 0.003488837 0.004403950 22 1 0.000022112 -0.000015033 -0.000000923 23 1 -0.000005558 0.000017226 0.000008444 24 1 -0.000000872 0.000002520 0.000001324 25 1 0.000001977 0.000003382 0.000001141 26 1 0.000000061 0.000006093 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.008811300 RMS 0.001789326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006493124 RMS 0.000722074 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 11 out of 61 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= -2.02D-06 DEPred=-1.84D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 9.6679D-01 4.5997D-02 Trust test= 1.10D+00 RLast= 1.53D-02 DXMaxT set to 5.75D-01 ITU= 1 1 0 Eigenvalues --- 0.01062 0.01493 0.01569 0.01700 0.01802 Eigenvalues --- 0.01849 0.01915 0.01949 0.01956 0.02001 Eigenvalues --- 0.02073 0.02107 0.02116 0.02156 0.02177 Eigenvalues --- 0.02202 0.02215 0.02273 0.02422 0.02539 Eigenvalues --- 0.02669 0.04761 0.14004 0.15234 0.15481 Eigenvalues --- 0.15993 0.15998 0.15999 0.16001 0.16003 Eigenvalues --- 0.16035 0.16288 0.20107 0.21454 0.22047 Eigenvalues --- 0.22480 0.22684 0.23074 0.23652 0.24501 Eigenvalues --- 0.24845 0.26539 0.31287 0.31971 0.33940 Eigenvalues --- 0.34994 0.35122 0.35128 0.35178 0.35202 Eigenvalues --- 0.35230 0.35263 0.35528 0.35930 0.36612 Eigenvalues --- 0.37351 0.38871 0.39225 0.40226 0.40401 Eigenvalues --- 0.41590 0.41730 0.44707 0.45688 0.48067 Eigenvalues --- 0.48675 0.49134 0.50300 0.50808 0.54707 Eigenvalues --- 0.851451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.60426638D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10890 -0.10890 Iteration 1 RMS(Cart)= 0.00028914 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70228 -0.00000 0.00001 -0.00000 0.00000 2.70228 R2 2.73169 0.00002 0.00000 0.00004 0.00005 2.73173 R3 2.64238 0.00005 0.00001 -0.00002 -0.00000 2.64238 R4 2.58588 -0.00000 -0.00001 -0.00001 -0.00002 2.58586 R5 2.05480 0.00000 -0.00000 0.00000 0.00000 2.05480 R6 2.69141 0.00001 0.00000 -0.00000 0.00000 2.69141 R7 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R8 2.59013 0.00000 0.00000 -0.00000 -0.00000 2.59013 R9 2.05336 -0.00000 -0.00000 0.00000 -0.00000 2.05336 R10 2.70622 -0.00000 0.00001 -0.00001 -0.00000 2.70621 R11 2.04735 -0.00001 -0.00000 0.00000 -0.00000 2.04735 R12 2.67577 -0.00007 -0.00002 -0.00009 -0.00011 2.67565 R13 2.67385 -0.00008 -0.00001 -0.00007 -0.00008 2.67377 R14 2.82310 0.00010 0.00009 0.00023 0.00031 2.82341 R15 2.72711 0.00002 0.00003 0.00008 0.00011 2.72722 R16 2.70505 -0.00001 -0.00000 -0.00000 -0.00001 2.70505 R17 2.64371 0.00003 -0.00000 -0.00004 -0.00004 2.64367 R18 2.70058 0.00000 0.00001 0.00000 0.00001 2.70059 R19 2.05648 -0.00000 -0.00000 0.00000 -0.00000 2.05648 R20 2.58780 0.00000 -0.00001 -0.00001 -0.00002 2.58778 R21 2.05481 0.00000 0.00000 0.00000 0.00001 2.05481 R22 2.68988 0.00001 0.00001 -0.00000 0.00000 2.68988 R23 2.05286 -0.00000 0.00000 -0.00000 -0.00000 2.05286 R24 2.59184 -0.00001 -0.00000 -0.00002 -0.00002 2.59182 R25 2.05324 0.00000 -0.00000 0.00000 -0.00000 2.05324 R26 2.05168 -0.00000 0.00001 -0.00001 0.00000 2.05168 R27 2.29744 0.00000 -0.00002 -0.00001 -0.00003 2.29741 R28 2.10244 -0.00001 -0.00001 -0.00002 -0.00003 2.10241 A1 2.08053 -0.00001 0.00000 0.00003 0.00003 2.08056 A2 2.11757 0.00001 0.00000 -0.00003 -0.00002 2.11754 A3 2.08507 -0.00001 -0.00000 0.00000 -0.00000 2.08507 A4 2.11104 -0.00000 0.00001 -0.00001 0.00000 2.11104 A5 2.06433 0.00000 -0.00000 -0.00000 -0.00001 2.06432 A6 2.10782 0.00000 -0.00000 0.00001 0.00001 2.10783 A7 2.09402 0.00000 -0.00000 -0.00001 -0.00001 2.09400 A8 2.10068 -0.00000 0.00000 0.00002 0.00002 2.10070 A9 2.08848 -0.00000 0.00000 -0.00001 -0.00000 2.08848 A10 2.11179 0.00001 0.00000 0.00002 0.00002 2.11181 A11 2.08323 -0.00001 -0.00000 -0.00001 -0.00001 2.08322 A12 2.08813 -0.00000 0.00000 -0.00000 -0.00000 2.08813 A13 2.11090 -0.00001 0.00000 0.00001 0.00002 2.11092 A14 2.09557 0.00000 -0.00002 -0.00002 -0.00004 2.09553 A15 2.07652 0.00001 0.00002 0.00001 0.00002 2.07655 A16 2.05805 0.00001 -0.00001 -0.00004 -0.00005 2.05801 A17 2.07674 -0.00014 -0.00002 -0.00004 -0.00006 2.07668 A18 2.14838 0.00013 0.00003 0.00007 0.00011 2.14849 A19 2.11091 0.00026 0.00006 0.00010 0.00016 2.11107 A20 2.09524 0.00006 -0.00002 0.00018 0.00015 2.09539 A21 2.06621 -0.00009 0.00005 -0.00024 -0.00019 2.06602 A22 2.08396 -0.00014 -0.00004 -0.00008 -0.00012 2.08383 A23 2.14177 0.00013 0.00008 0.00012 0.00019 2.14196 A24 2.05713 0.00001 -0.00003 -0.00004 -0.00007 2.05707 A25 2.07979 0.00000 0.00000 0.00003 0.00004 2.07983 A26 2.08077 -0.00001 0.00001 -0.00000 0.00001 2.08078 A27 2.12261 0.00001 -0.00002 -0.00003 -0.00005 2.12256 A28 2.12963 0.00004 0.00001 -0.00001 -0.00000 2.12963 A29 2.07666 -0.00002 0.00000 0.00001 0.00002 2.07668 A30 2.07689 -0.00002 -0.00001 -0.00000 -0.00002 2.07687 A31 2.11188 0.00000 0.00001 0.00002 0.00002 2.11190 A32 2.06508 -0.00001 -0.00001 -0.00004 -0.00005 2.06502 A33 2.10623 0.00000 0.00001 0.00002 0.00003 2.10625 A34 2.09422 0.00000 -0.00002 -0.00002 -0.00003 2.09419 A35 2.10099 0.00000 0.00001 0.00002 0.00003 2.10101 A36 2.08795 -0.00000 0.00001 -0.00000 0.00001 2.08795 A37 2.10806 0.00001 0.00001 0.00002 0.00003 2.10809 A38 2.08458 0.00000 0.00001 0.00002 0.00002 2.08461 A39 2.09047 -0.00001 -0.00002 -0.00003 -0.00005 2.09042 A40 2.11418 -0.00001 0.00002 0.00002 0.00004 2.11422 A41 2.08570 0.00000 0.00002 -0.00002 0.00000 2.08570 A42 2.08307 0.00001 -0.00003 -0.00000 -0.00004 2.08303 A43 2.19218 0.00010 0.00000 0.00004 0.00004 2.19222 A44 1.99753 0.00007 -0.00000 0.00010 0.00010 1.99763 A45 2.09278 0.00002 0.00001 -0.00015 -0.00014 2.09264 D1 -0.00176 -0.00004 -0.00005 0.00029 0.00024 -0.00152 D2 3.13910 0.00001 -0.00000 -0.00001 -0.00001 3.13909 D3 -3.13720 -0.00015 -0.00001 0.00010 0.00010 -3.13710 D4 0.00367 -0.00011 0.00005 -0.00021 -0.00016 0.00351 D5 0.00737 0.00007 -0.00000 -0.00029 -0.00029 0.00708 D6 -3.13080 0.00017 0.00000 -0.00005 -0.00005 -3.13085 D7 -3.14027 0.00018 -0.00005 -0.00010 -0.00014 -3.14042 D8 0.00474 0.00028 -0.00004 0.00014 0.00010 0.00484 D9 3.13118 0.00032 -0.00004 0.00033 0.00029 3.13146 D10 -0.00638 0.00006 -0.00001 0.00021 0.00020 -0.00618 D11 -0.00424 0.00021 0.00000 0.00014 0.00014 -0.00410 D12 3.14139 -0.00005 0.00004 0.00002 0.00005 3.14144 D13 -0.00293 -0.00001 0.00008 -0.00017 -0.00008 -0.00301 D14 -3.14129 0.00001 0.00005 -0.00024 -0.00020 -3.14149 D15 3.13941 -0.00006 0.00003 0.00015 0.00018 3.13959 D16 0.00105 -0.00003 -0.00001 0.00007 0.00007 0.00112 D17 0.00183 0.00003 -0.00006 0.00004 -0.00002 0.00181 D18 -3.13213 0.00000 -0.00004 -0.00013 -0.00017 -3.13229 D19 3.14021 0.00001 -0.00003 0.00011 0.00009 3.14030 D20 0.00626 -0.00002 0.00000 -0.00006 -0.00006 0.00620 D21 0.00409 -0.00000 0.00001 -0.00004 -0.00003 0.00406 D22 -3.11626 -0.00007 -0.00002 -0.00037 -0.00038 -3.11664 D23 3.13803 0.00003 -0.00002 0.00013 0.00011 3.13814 D24 0.01768 -0.00004 -0.00004 -0.00020 -0.00024 0.01744 D25 -0.00858 -0.00005 0.00002 0.00016 0.00019 -0.00839 D26 3.12944 -0.00015 0.00002 -0.00008 -0.00006 3.12938 D27 3.11200 0.00002 0.00005 0.00049 0.00054 3.11254 D28 -0.03317 -0.00009 0.00004 0.00025 0.00029 -0.03288 D29 0.00960 -0.00077 -0.00000 -0.00043 -0.00043 0.00917 D30 2.99103 0.00093 0.00060 -0.00012 0.00048 2.99151 D31 -3.12838 -0.00066 0.00001 -0.00018 -0.00017 -3.12855 D32 -0.14695 0.00104 0.00061 0.00013 0.00073 -0.14622 D33 -0.02408 0.00077 0.00008 0.00045 0.00052 -0.02356 D34 -3.13759 0.00066 -0.00007 0.00054 0.00047 -3.13712 D35 -3.00812 -0.00092 -0.00051 0.00011 -0.00040 -3.00852 D36 0.16157 -0.00102 -0.00065 0.00020 -0.00045 0.16111 D37 1.04720 -0.00649 0.00000 0.00000 -0.00000 1.04720 D38 -2.13480 -0.00085 0.00030 -0.00026 0.00004 -2.13476 D39 -2.25050 -0.00481 0.00059 0.00032 0.00091 -2.24958 D40 0.85069 0.00084 0.00089 0.00007 0.00096 0.85165 D41 0.02429 -0.00028 -0.00012 -0.00017 -0.00029 0.02400 D42 -3.12281 -0.00017 -0.00011 -0.00017 -0.00028 -3.12309 D43 3.13915 -0.00018 0.00002 -0.00026 -0.00023 3.13891 D44 -0.00795 -0.00007 0.00003 -0.00025 -0.00022 -0.00817 D45 3.13059 0.00015 0.00010 0.00015 0.00025 3.13083 D46 0.01277 0.00010 0.00007 0.00013 0.00020 0.01297 D47 0.01668 0.00005 -0.00004 0.00024 0.00020 0.01687 D48 -3.10114 -0.00000 -0.00007 0.00022 0.00015 -3.10099 D49 -0.01028 -0.00021 0.00007 -0.00012 -0.00005 -0.01033 D50 3.12728 0.00005 0.00004 -0.00000 0.00004 3.12732 D51 3.13695 -0.00032 0.00007 -0.00012 -0.00005 3.13690 D52 -0.00868 -0.00005 0.00004 -0.00001 0.00003 -0.00864 D53 -0.00444 0.00004 0.00002 0.00003 0.00005 -0.00439 D54 3.13470 -0.00000 -0.00000 0.00021 0.00021 3.13490 D55 3.13151 0.00015 0.00002 0.00003 0.00006 3.13156 D56 -0.01254 0.00010 0.00000 0.00021 0.00021 -0.01232 D57 0.00858 0.00001 -0.00005 0.00022 0.00016 0.00874 D58 3.14140 -0.00001 -0.00001 0.00027 0.00027 -3.14152 D59 -3.13051 0.00006 -0.00003 0.00003 0.00000 -3.13051 D60 0.00231 0.00003 0.00002 0.00009 0.00010 0.00242 D61 0.00013 -0.00004 0.00004 -0.00023 -0.00020 -0.00006 D62 3.12930 -0.00001 0.00002 -0.00020 -0.00018 3.12913 D63 -3.13275 -0.00001 -0.00001 -0.00029 -0.00030 -3.13305 D64 -0.00358 0.00001 -0.00002 -0.00026 -0.00028 -0.00386 D65 -0.01304 0.00000 0.00001 -0.00000 0.00001 -0.01303 D66 3.10481 0.00006 0.00004 0.00002 0.00006 3.10487 D67 3.14102 -0.00002 0.00003 -0.00003 -0.00001 3.14101 D68 -0.02432 0.00003 0.00005 -0.00001 0.00004 -0.02428 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.029416D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4455 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3983 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3684 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4242 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3706 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4321 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.416 -DE/DX = -0.0001 ! ! R13 R(7,8) 1.4149 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.4939 -DE/DX = 0.0001 ! ! R15 R(8,9) 1.4431 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4315 -DE/DX = 0.0 ! ! R17 R(9,10) 1.399 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4291 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3694 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4234 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0863 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3715 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0857 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2158 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1126 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2058 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.3276 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.4657 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9536 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2774 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.769 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9785 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.36 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.6612 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9969 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3604 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.6413 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9457 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.0673 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.976 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.9177 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9886 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.0933 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 120.9463 -DE/DX = 0.0003 ! ! A20 A(6,7,20) 120.0482 -DE/DX = 0.0001 ! ! A21 A(8,7,20) 118.3848 -DE/DX = -0.0001 ! ! A22 A(7,8,9) 119.4019 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 122.7142 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.8651 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.1633 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.2195 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.6165 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.0191 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9837 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9969 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0019 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3201 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6778 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.9899 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.3776 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.6306 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7831 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4377 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.7753 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.1334 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.5019 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.3509 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.6024 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 114.4501 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 119.9075 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1011 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.8572 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.748 -DE/DX = -0.0002 ! ! D4 D(10,1,2,26) 0.2102 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) 0.4221 -DE/DX = 0.0001 ! ! D6 D(2,1,6,7) -179.3818 -DE/DX = 0.0002 ! ! D7 D(10,1,6,5) -179.9243 -DE/DX = 0.0002 ! ! D8 D(10,1,6,7) 0.2718 -DE/DX = 0.0003 ! ! D9 D(2,1,10,9) 179.4033 -DE/DX = 0.0003 ! ! D10 D(2,1,10,11) -0.3656 -DE/DX = 0.0001 ! ! D11 D(6,1,10,9) -0.2428 -DE/DX = 0.0002 ! ! D12 D(6,1,10,11) 179.9883 -DE/DX = -0.0001 ! ! D13 D(1,2,3,4) -0.1679 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9826 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.8749 -DE/DX = -0.0001 ! ! D16 D(26,2,3,25) 0.0601 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.1049 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.4576 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.921 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.3585 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2345 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.5485 -DE/DX = -0.0001 ! ! D23 D(24,4,5,6) 179.7958 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.0128 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.4915 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.3038 -DE/DX = -0.0002 ! ! D27 D(23,5,6,1) 178.3045 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.9002 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 0.5502 -DE/DX = -0.0008 ! ! D30 D(1,6,7,20) 171.3736 -DE/DX = 0.0009 ! ! D31 D(5,6,7,8) -179.243 -DE/DX = -0.0007 ! ! D32 D(5,6,7,20) -8.4195 -DE/DX = 0.001 ! ! D33 D(6,7,8,9) -1.38 -DE/DX = 0.0008 ! ! D34 D(6,7,8,15) -179.7704 -DE/DX = 0.0007 ! ! D35 D(20,7,8,9) -172.3524 -DE/DX = -0.0009 ! ! D36 D(20,7,8,15) 9.2571 -DE/DX = -0.001 ! ! D37 D(6,7,20,21) 60.0 -DE/DX = -0.0065 ! ! D38 D(6,7,20,22) -122.3153 -DE/DX = -0.0008 ! ! D39 D(8,7,20,21) -128.9439 -DE/DX = -0.0048 ! ! D40 D(8,7,20,22) 48.7409 -DE/DX = 0.0008 ! ! D41 D(7,8,9,10) 1.3916 -DE/DX = -0.0003 ! ! D42 D(7,8,9,12) -178.9237 -DE/DX = -0.0002 ! ! D43 D(15,8,9,10) 179.8598 -DE/DX = -0.0002 ! ! D44 D(15,8,9,12) -0.4555 -DE/DX = -0.0001 ! ! D45 D(7,8,15,14) 179.3693 -DE/DX = 0.0002 ! ! D46 D(7,8,15,16) 0.7317 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) 0.9554 -DE/DX = 0.0001 ! ! D48 D(9,8,15,16) -177.6822 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.589 -DE/DX = -0.0002 ! ! D50 D(8,9,10,11) 179.1798 -DE/DX = 0.0001 ! ! D51 D(12,9,10,1) 179.734 -DE/DX = -0.0003 ! ! D52 D(12,9,10,11) -0.4971 -DE/DX = -0.0001 ! ! D53 D(8,9,12,13) -0.2545 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.605 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.4222 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.7182 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) 0.4914 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -180.0113 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.3649 -DE/DX = 0.0001 ! ! D60 D(19,12,13,18) 0.1325 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0075 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.2959 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.4936 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.2052 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.7469 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 177.8928 -DE/DX = 0.0001 ! ! D67 D(17,14,15,8) 179.9671 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.3932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00782968 RMS(Int)= 0.00576049 Iteration 2 RMS(Cart)= 0.00016501 RMS(Int)= 0.00575820 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00575820 Iteration 1 RMS(Cart)= 0.00336374 RMS(Int)= 0.00245608 Iteration 2 RMS(Cart)= 0.00144036 RMS(Int)= 0.00273997 Iteration 3 RMS(Cart)= 0.00061561 RMS(Int)= 0.00300593 Iteration 4 RMS(Cart)= 0.00026292 RMS(Int)= 0.00313872 Iteration 5 RMS(Cart)= 0.00011226 RMS(Int)= 0.00319839 Iteration 6 RMS(Cart)= 0.00004792 RMS(Int)= 0.00322436 Iteration 7 RMS(Cart)= 0.00002046 RMS(Int)= 0.00323554 Iteration 8 RMS(Cart)= 0.00000873 RMS(Int)= 0.00324033 Iteration 9 RMS(Cart)= 0.00000373 RMS(Int)= 0.00324237 Iteration 10 RMS(Cart)= 0.00000159 RMS(Int)= 0.00324325 Iteration 11 RMS(Cart)= 0.00000068 RMS(Int)= 0.00324362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021892 -0.009555 0.011966 2 6 0 0.005572 0.030838 1.441129 3 6 0 1.192118 0.067025 2.121581 4 6 0 2.423221 0.061242 1.405696 5 6 0 2.443012 0.021218 0.035799 6 6 0 1.225825 -0.010939 -0.718190 7 6 0 1.195652 -0.041043 -2.133975 8 6 0 -0.036257 -0.043467 -2.831005 9 6 0 -1.273587 -0.059844 -2.088176 10 6 0 -1.229905 -0.038332 -0.690583 11 1 0 -2.164595 -0.036367 -0.133252 12 6 0 -2.513545 -0.088718 -2.798096 13 6 0 -2.542583 -0.095011 -4.167095 14 6 0 -1.325168 -0.083232 -4.904415 15 6 0 -0.114475 -0.066105 -4.260217 16 1 0 0.799761 -0.093004 -4.845193 17 1 0 -1.358324 -0.100029 -5.990309 18 1 0 -3.490967 -0.116689 -4.696437 19 1 0 -3.436518 -0.107065 -2.223520 20 6 0 2.452463 0.169297 -2.914043 21 8 0 3.410735 -0.579146 -2.923440 22 1 0 2.415333 1.028126 -3.620310 23 1 0 3.388425 -0.006879 -0.492577 24 1 0 3.359755 0.081539 1.956304 25 1 0 1.201735 0.097750 3.207542 26 1 0 -0.941902 0.033809 1.974630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429997 0.000000 3 C 2.435192 1.368289 0.000000 4 C 2.815328 2.418099 1.424128 0.000000 5 C 2.465212 2.813567 2.432555 1.370624 0.000000 6 C 1.445659 2.480609 2.841041 2.439233 1.432159 7 C 2.467482 3.768663 4.256929 3.747887 2.503539 8 C 2.843210 4.272985 5.103844 4.899963 3.790716 9 C 2.445376 3.755058 4.880354 5.088044 4.281466 10 C 1.397748 2.464830 3.712892 4.213032 3.744530 11 H 2.147785 2.681943 4.045057 4.840036 4.611067 12 C 3.756468 4.932674 6.161122 6.485832 5.710562 13 C 4.881162 6.161259 7.315853 7.465898 6.521809 14 C 5.086725 6.484583 7.464847 7.340899 6.214163 15 C 4.273561 5.703434 6.515540 6.209565 5.000413 16 H 4.926873 6.337501 6.979649 6.460111 5.151447 17 H 6.149922 7.556693 8.505024 8.308248 7.125928 18 H 5.849360 7.065215 8.273476 8.499724 7.591126 19 H 4.082472 5.029578 6.350944 6.894642 6.299989 20 C 3.836137 4.997395 5.191959 4.321189 2.953572 21 O 4.552359 5.569262 5.549058 4.486279 3.170808 22 H 4.495585 5.693830 5.948890 5.118171 3.792330 23 H 3.447439 3.896708 3.415121 2.130657 1.083409 24 H 3.901831 3.393894 2.173978 1.086590 2.128942 25 H 3.423519 2.134361 1.086438 2.177156 3.406843 26 H 2.168028 1.087354 2.139331 3.412988 3.900880 6 7 8 9 10 6 C 0.000000 7 C 1.416426 0.000000 8 C 2.461280 1.415435 0.000000 9 C 2.850669 2.469735 1.443277 0.000000 10 C 2.456039 2.822536 2.450761 1.398440 0.000000 11 H 3.440603 3.910776 3.436240 2.148528 1.088240 12 C 4.279597 3.768484 2.477920 1.429096 2.468173 13 C 5.109101 4.255689 2.840680 2.435876 3.716513 14 C 4.902783 3.745885 2.441701 2.816809 4.215148 15 C 3.787533 2.497592 1.431530 2.461980 3.739952 16 H 4.149749 2.740462 2.181360 3.449785 4.624210 17 H 5.872053 4.625753 3.425239 3.903260 5.301640 18 H 6.171366 5.341941 3.926858 3.423891 4.600587 19 H 4.900276 4.633506 3.454686 2.167676 2.687705 20 C 2.521684 1.494096 2.499178 3.823350 4.306590 21 O 3.155918 2.412344 3.489592 4.786462 5.178192 22 H 3.304072 2.199986 2.789554 4.139958 4.796707 23 H 2.174340 2.739272 4.147051 4.927788 4.622680 24 H 3.422737 4.629119 5.870848 6.151883 5.299563 25 H 3.927311 5.343323 6.165762 5.847793 4.596387 26 H 3.457213 4.631994 4.890837 4.077398 2.681700 11 12 13 14 15 11 H 0.000000 12 C 2.688103 0.000000 13 C 4.051938 1.369322 0.000000 14 C 4.844670 2.418440 1.423333 0.000000 15 C 4.608222 2.809599 2.430065 1.371518 0.000000 16 H 5.567136 3.894692 3.410437 2.125777 1.085702 17 H 5.912634 3.394833 2.174075 1.086530 2.131086 18 H 4.752722 2.135377 1.086326 2.176019 3.404929 19 H 2.447858 1.087360 2.139334 3.412560 3.896894 20 C 5.393729 4.974058 5.156596 4.277365 2.908052 21 O 6.258120 5.945867 6.101070 5.157419 3.804904 22 H 5.853927 5.120276 5.112860 4.107967 2.829621 23 H 5.564712 6.336827 6.977586 6.456633 5.144797 24 H 5.907503 7.558370 8.506749 8.309340 7.123005 25 H 4.744583 7.064401 8.272989 8.498344 7.584635 26 H 2.437841 5.026329 6.348194 6.890708 6.290305 16 17 18 19 20 16 H 0.000000 17 H 2.443086 0.000000 18 H 4.293371 2.494504 0.000000 19 H 4.981910 4.302051 2.473535 0.000000 20 C 2.555301 4.904900 6.211527 5.935764 0.000000 21 O 3.278209 5.690269 7.140790 6.899103 1.215953 22 H 2.316753 4.596751 6.111713 6.122405 1.112556 23 H 5.064965 7.263977 8.062911 7.041737 2.602030 24 H 7.269415 9.243478 9.551473 7.980967 4.954912 25 H 8.065018 9.549528 9.194581 7.145053 6.248459 26 H 7.039848 7.976940 7.143075 4.885430 5.953082 21 22 23 24 25 21 O 0.000000 22 H 2.014889 0.000000 23 H 2.497416 3.435238 0.000000 24 H 4.924531 5.734682 2.450644 0.000000 25 H 6.551856 6.996999 4.299237 2.494577 0.000000 26 H 6.581204 6.600231 4.984024 4.301961 2.473730 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9566214 0.4460139 0.3062983 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4416084124 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.003029 -0.001508 -0.004139 Rot= 0.999999 0.000341 -0.000627 0.000874 Ang= 0.13 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) = -652.839036184 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176042 -0.000246504 0.000171791 2 6 0.000057666 -0.000020192 -0.000021782 3 6 -0.000046863 0.000089661 0.000025062 4 6 0.000381071 -0.000048081 -0.000084605 5 6 -0.000329579 -0.000072849 -0.000117020 6 6 0.000779561 -0.005188118 -0.000393134 7 6 -0.001245151 0.012088365 0.006143968 8 6 0.000795644 -0.000658161 -0.000779012 9 6 0.000137953 -0.000184098 -0.000082755 10 6 -0.000233672 0.000203202 0.000181127 11 1 0.000006845 0.000013191 -0.000001573 12 6 0.000067454 -0.000003168 -0.000045812 13 6 -0.000009579 0.000038130 -0.000048791 14 6 0.000003745 -0.000010619 -0.000076287 15 6 0.000038836 0.000022370 -0.000088911 16 1 0.000009701 -0.000054375 0.000005069 17 1 0.000003542 0.000002222 -0.000001152 18 1 -0.000005648 0.000000144 0.000000492 19 1 0.000026475 -0.000032487 0.000024525 20 6 -0.005891272 -0.013387096 -0.014294581 21 8 0.003501239 0.005283878 0.007251187 22 1 0.001422677 0.002209094 0.002458275 23 1 0.000321993 0.000013636 -0.000215132 24 1 0.000003252 -0.000014813 0.000007725 25 1 0.000026981 0.000003043 -0.000011898 26 1 0.000001088 -0.000046375 -0.000006774 ------------------------------------------------------------------- Cartesian Forces: Max 0.014294581 RMS 0.003079155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010151229 RMS 0.001224504 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01063 0.01494 0.01572 0.01700 0.01803 Eigenvalues --- 0.01850 0.01915 0.01949 0.01956 0.02001 Eigenvalues --- 0.02073 0.02107 0.02116 0.02156 0.02177 Eigenvalues --- 0.02202 0.02215 0.02273 0.02422 0.02540 Eigenvalues --- 0.02669 0.04781 0.14002 0.15232 0.15481 Eigenvalues --- 0.15993 0.15998 0.15999 0.16001 0.16003 Eigenvalues --- 0.16035 0.16286 0.20110 0.21451 0.22047 Eigenvalues --- 0.22475 0.22683 0.23061 0.23650 0.24484 Eigenvalues --- 0.24836 0.26534 0.31255 0.31968 0.33938 Eigenvalues --- 0.34994 0.35122 0.35128 0.35178 0.35202 Eigenvalues --- 0.35230 0.35263 0.35524 0.35930 0.36608 Eigenvalues --- 0.37345 0.38870 0.39223 0.40226 0.40401 Eigenvalues --- 0.41590 0.41730 0.44705 0.45687 0.48061 Eigenvalues --- 0.48674 0.49129 0.50300 0.50805 0.54653 Eigenvalues --- 0.851451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.66746059D-04 EMin= 1.06287113D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01540240 RMS(Int)= 0.00067654 Iteration 2 RMS(Cart)= 0.00069321 RMS(Int)= 0.00014702 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00014702 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70230 0.00004 0.00000 0.00013 0.00013 2.70244 R2 2.73190 -0.00041 0.00000 0.00018 0.00019 2.73209 R3 2.64136 0.00048 0.00000 0.00109 0.00108 2.64244 R4 2.58569 0.00028 0.00000 0.00024 0.00023 2.58593 R5 2.05480 -0.00000 0.00000 0.00002 0.00002 2.05482 R6 2.69121 0.00024 0.00000 0.00080 0.00080 2.69201 R7 2.05307 -0.00001 0.00000 0.00001 0.00001 2.05308 R8 2.59010 -0.00013 0.00000 -0.00054 -0.00054 2.58956 R9 2.05336 0.00001 0.00000 -0.00006 -0.00006 2.05330 R10 2.70639 -0.00019 0.00000 0.00001 0.00001 2.70640 R11 2.04735 0.00039 0.00000 0.00103 0.00103 2.04838 R12 2.67666 -0.00129 0.00000 -0.00528 -0.00527 2.67139 R13 2.67478 -0.00076 0.00000 -0.00481 -0.00479 2.66999 R14 2.82343 0.00075 0.00000 0.00749 0.00749 2.83092 R15 2.72740 0.00001 0.00000 0.00053 0.00053 2.72793 R16 2.70520 0.00005 0.00000 -0.00034 -0.00034 2.70486 R17 2.64267 0.00073 0.00000 0.00105 0.00104 2.64371 R18 2.70060 -0.00001 0.00000 0.00007 0.00007 2.70067 R19 2.05648 -0.00001 0.00000 -0.00008 -0.00008 2.05640 R20 2.58764 0.00016 0.00000 0.00030 0.00029 2.58794 R21 2.05481 -0.00001 0.00000 0.00004 0.00004 2.05485 R22 2.68971 0.00009 0.00000 0.00072 0.00072 2.69043 R23 2.05286 0.00000 0.00000 0.00003 0.00003 2.05289 R24 2.59179 0.00001 0.00000 -0.00049 -0.00049 2.59131 R25 2.05324 0.00000 0.00000 -0.00004 -0.00004 2.05320 R26 2.05168 0.00001 0.00000 0.00067 0.00067 2.05234 R27 2.29782 -0.00055 0.00000 -0.00258 -0.00258 2.29524 R28 2.10243 0.00010 0.00000 0.00131 0.00131 2.10374 A1 2.08085 -0.00030 0.00000 -0.00193 -0.00193 2.07892 A2 2.11708 0.00069 0.00000 0.00247 0.00247 2.11955 A3 2.08523 -0.00039 0.00000 -0.00052 -0.00053 2.08470 A4 2.11112 -0.00004 0.00000 0.00028 0.00028 2.11140 A5 2.06428 0.00001 0.00000 0.00003 0.00003 2.06431 A6 2.10778 0.00003 0.00000 -0.00031 -0.00031 2.10747 A7 2.09387 0.00012 0.00000 0.00113 0.00113 2.09500 A8 2.10077 -0.00003 0.00000 -0.00038 -0.00038 2.10039 A9 2.08855 -0.00009 0.00000 -0.00075 -0.00075 2.08780 A10 2.11182 -0.00023 0.00000 -0.00122 -0.00122 2.11061 A11 2.08321 0.00011 0.00000 0.00022 0.00022 2.08343 A12 2.08813 0.00012 0.00000 0.00100 0.00100 2.08913 A13 2.11131 -0.00008 0.00000 -0.00027 -0.00026 2.11104 A14 2.09532 0.00007 0.00000 -0.00056 -0.00056 2.09475 A15 2.07636 0.00001 0.00000 0.00089 0.00088 2.07725 A16 2.05737 0.00053 0.00000 0.00201 0.00200 2.05937 A17 2.07885 0.00001 0.00000 -0.00217 -0.00214 2.07670 A18 2.14696 -0.00054 0.00000 0.00016 0.00014 2.14710 A19 2.10692 0.00121 0.00000 0.00624 0.00617 2.11308 A20 2.09550 -0.00059 0.00000 0.00045 0.00031 2.09580 A21 2.06604 -0.00027 0.00000 -0.00205 -0.00220 2.06384 A22 2.08600 -0.00079 0.00000 -0.00310 -0.00308 2.08292 A23 2.14032 0.00047 0.00000 0.00044 0.00041 2.14074 A24 2.05650 0.00033 0.00000 0.00280 0.00279 2.05929 A25 2.07993 0.00007 0.00000 0.00023 0.00023 2.08015 A26 2.08105 -0.00026 0.00000 -0.00236 -0.00236 2.07869 A27 2.12219 0.00019 0.00000 0.00213 0.00213 2.12432 A28 2.12897 -0.00009 0.00000 -0.00039 -0.00041 2.12856 A29 2.07699 0.00004 0.00000 0.00026 0.00027 2.07726 A30 2.07719 0.00005 0.00000 0.00015 0.00016 2.07735 A31 2.11196 0.00006 0.00000 0.00019 0.00019 2.11215 A32 2.06499 -0.00007 0.00000 -0.00011 -0.00011 2.06489 A33 2.10623 0.00000 0.00000 -0.00008 -0.00008 2.10614 A34 2.09408 0.00007 0.00000 0.00124 0.00124 2.09531 A35 2.10107 -0.00004 0.00000 -0.00058 -0.00058 2.10049 A36 2.08801 -0.00003 0.00000 -0.00065 -0.00065 2.08736 A37 2.10810 -0.00007 0.00000 -0.00086 -0.00086 2.10724 A38 2.08460 0.00004 0.00000 0.00030 0.00030 2.08490 A39 2.09042 0.00003 0.00000 0.00057 0.00057 2.09099 A40 2.11457 -0.00013 0.00000 -0.00100 -0.00100 2.11357 A41 2.08554 0.00006 0.00000 -0.00143 -0.00143 2.08410 A42 2.08282 0.00008 0.00000 0.00247 0.00247 2.08529 A43 2.18990 0.00074 0.00000 0.00114 0.00014 2.19004 A44 1.99549 0.00054 0.00000 0.00376 0.00276 1.99825 A45 2.09040 0.00012 0.00000 0.00451 0.00351 2.09391 D1 -0.00081 -0.00006 0.00000 0.00149 0.00149 0.00068 D2 3.13898 0.00001 0.00000 0.00034 0.00034 3.13932 D3 -3.13461 -0.00018 0.00000 -0.00100 -0.00100 -3.13561 D4 0.00517 -0.00010 0.00000 -0.00214 -0.00214 0.00303 D5 0.00592 0.00013 0.00000 -0.00068 -0.00068 0.00524 D6 -3.13355 0.00018 0.00000 0.00062 0.00061 -3.13294 D7 3.13987 0.00025 0.00000 0.00177 0.00176 -3.14155 D8 0.00040 0.00030 0.00000 0.00307 0.00306 0.00345 D9 3.12633 0.00046 0.00000 0.00600 0.00599 3.13232 D10 -0.00706 0.00007 0.00000 0.00229 0.00229 -0.00477 D11 -0.00746 0.00034 0.00000 0.00351 0.00351 -0.00395 D12 -3.14085 -0.00005 0.00000 -0.00019 -0.00019 -3.14104 D13 -0.00287 -0.00004 0.00000 -0.00186 -0.00186 -0.00473 D14 3.14138 0.00003 0.00000 -0.00163 -0.00163 3.13975 D15 3.14058 -0.00012 0.00000 -0.00069 -0.00069 3.13989 D16 0.00164 -0.00005 0.00000 -0.00046 -0.00046 0.00119 D17 0.00125 0.00008 0.00000 0.00147 0.00147 0.00272 D18 -3.13244 0.00004 0.00000 -0.00010 -0.00010 -3.13253 D19 3.14020 0.00001 0.00000 0.00124 0.00124 3.14144 D20 0.00652 -0.00003 0.00000 -0.00033 -0.00033 0.00619 D21 0.00415 -0.00001 0.00000 -0.00070 -0.00069 0.00345 D22 -3.11571 -0.00008 0.00000 -0.00423 -0.00423 -3.11993 D23 3.13781 0.00003 0.00000 0.00088 0.00088 3.13868 D24 0.01795 -0.00005 0.00000 -0.00266 -0.00265 0.01530 D25 -0.00762 -0.00009 0.00000 0.00031 0.00031 -0.00731 D26 3.13177 -0.00015 0.00000 -0.00105 -0.00104 3.13072 D27 3.11246 -0.00002 0.00000 0.00379 0.00379 3.11625 D28 -0.03134 -0.00007 0.00000 0.00243 0.00244 -0.02890 D29 0.02138 -0.00093 0.00000 -0.01044 -0.01047 0.01091 D30 2.97642 0.00129 0.00000 0.01844 0.01848 2.99490 D31 -3.11798 -0.00088 0.00000 -0.00907 -0.00911 -3.12709 D32 -0.16294 0.00134 0.00000 0.01980 0.01984 -0.14310 D33 -0.03578 0.00096 0.00000 0.01138 0.01140 -0.02437 D34 3.13557 0.00085 0.00000 0.00581 0.00584 3.14141 D35 -2.99390 -0.00119 0.00000 -0.01726 -0.01727 -3.01117 D36 0.17744 -0.00130 0.00000 -0.02284 -0.02283 0.15461 D37 1.15191 -0.01015 0.00000 0.00000 0.00001 1.15192 D38 -2.12114 0.00227 0.00000 0.08356 0.08361 -2.03753 D39 -2.17191 -0.00782 0.00000 0.02908 0.02902 -2.14288 D40 0.83822 0.00460 0.00000 0.11264 0.11263 0.95085 D41 0.02841 -0.00034 0.00000 -0.00490 -0.00488 0.02353 D42 -3.12033 -0.00022 0.00000 -0.00435 -0.00434 -3.12467 D43 -3.14151 -0.00023 0.00000 0.00038 0.00039 -3.14112 D44 -0.00707 -0.00011 0.00000 0.00092 0.00093 -0.00614 D45 3.12847 0.00018 0.00000 0.00448 0.00448 3.13294 D46 0.01143 0.00013 0.00000 0.00267 0.00268 0.01411 D47 0.01615 0.00009 0.00000 -0.00092 -0.00092 0.01523 D48 -3.10089 0.00004 0.00000 -0.00272 -0.00272 -3.10361 D49 -0.00692 -0.00033 0.00000 -0.00263 -0.00262 -0.00954 D50 3.12647 0.00006 0.00000 0.00108 0.00108 3.12755 D51 -3.14118 -0.00045 0.00000 -0.00317 -0.00315 3.13885 D52 -0.00779 -0.00006 0.00000 0.00054 0.00054 -0.00725 D53 -0.00509 0.00005 0.00000 -0.00097 -0.00097 -0.00606 D54 3.13501 -0.00002 0.00000 0.00025 0.00025 3.13526 D55 3.12917 0.00018 0.00000 -0.00042 -0.00043 3.12874 D56 -0.01392 0.00011 0.00000 0.00080 0.00079 -0.01312 D57 0.00861 0.00003 0.00000 0.00095 0.00095 0.00955 D58 -3.14122 -0.00002 0.00000 0.00188 0.00189 -3.13933 D59 -3.13145 0.00010 0.00000 -0.00030 -0.00030 -3.13176 D60 0.00191 0.00005 0.00000 0.00064 0.00063 0.00254 D61 0.00047 -0.00006 0.00000 -0.00092 -0.00092 -0.00044 D62 3.12925 -0.00003 0.00000 0.00027 0.00027 3.12952 D63 -3.13295 -0.00000 0.00000 -0.00185 -0.00185 -3.13479 D64 -0.00417 0.00002 0.00000 -0.00066 -0.00066 -0.00483 D65 -0.01312 -0.00000 0.00000 0.00093 0.00093 -0.01219 D66 3.10395 0.00005 0.00000 0.00268 0.00268 3.10663 D67 3.14133 -0.00003 0.00000 -0.00025 -0.00025 3.14108 D68 -0.02478 0.00002 0.00000 0.00149 0.00150 -0.02329 Item Value Threshold Converged? Maximum Force 0.003602 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.111251 0.001800 NO RMS Displacement 0.015530 0.001200 NO Predicted change in Energy=-3.411961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024729 -0.005365 0.011940 2 6 0 0.007450 0.030968 1.441184 3 6 0 1.196143 0.065983 2.118191 4 6 0 2.426274 0.060797 1.399792 5 6 0 2.441814 0.024208 0.030031 6 6 0 1.222087 -0.005659 -0.719950 7 6 0 1.187007 -0.030921 -2.132926 8 6 0 -0.040906 -0.042447 -2.831767 9 6 0 -1.278002 -0.058816 -2.088002 10 6 0 -1.233798 -0.034171 -0.689927 11 1 0 -2.168145 -0.033233 -0.132095 12 6 0 -2.516697 -0.091547 -2.800032 13 6 0 -2.543611 -0.100327 -4.169216 14 6 0 -1.325656 -0.088490 -4.906376 15 6 0 -0.115978 -0.067742 -4.260925 16 1 0 0.800735 -0.092060 -4.842785 17 1 0 -1.358134 -0.107028 -5.992241 18 1 0 -3.491488 -0.123168 -4.699445 19 1 0 -3.440609 -0.109642 -2.226919 20 6 0 2.448377 0.157492 -2.918818 21 8 0 3.390760 -0.608615 -2.933761 22 1 0 2.460322 1.066461 -3.561439 23 1 0 3.386393 0.000438 -0.501162 24 1 0 3.363932 0.080261 1.948453 25 1 0 1.208605 0.095134 3.204174 26 1 0 -0.938257 0.032908 1.977837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430067 0.000000 3 C 2.435552 1.368413 0.000000 4 C 2.817433 2.419362 1.424552 0.000000 5 C 2.466787 2.813810 2.431842 1.370338 0.000000 6 C 1.445757 2.479351 2.839164 2.438810 1.432166 7 C 2.463617 3.764232 4.252232 3.744903 2.501193 8 C 2.843995 4.273855 5.103346 4.899360 3.789226 9 C 2.446079 3.757073 4.881498 5.089271 4.281353 10 C 1.398318 2.467098 3.714858 4.215694 3.745914 11 H 2.148430 2.685618 4.048711 4.843987 4.613167 12 C 3.758260 4.937027 6.164326 6.488043 5.710472 13 C 4.882197 6.164555 7.317438 7.465894 6.519482 14 C 5.088138 6.487137 7.465110 7.339415 6.210849 15 C 4.274295 5.704299 6.514037 6.206713 4.996305 16 H 4.925166 6.335037 6.973988 6.452558 5.143053 17 H 6.151300 7.559078 8.504903 8.306146 7.122120 18 H 5.850593 7.069204 8.275858 8.500262 7.589054 19 H 4.085535 5.036255 6.356909 6.899450 6.301955 20 C 3.838244 4.998374 5.191139 4.319749 2.951867 21 O 4.550454 5.567404 5.549203 4.489769 3.175693 22 H 4.482558 5.667015 5.904008 5.062246 3.739691 23 H 3.449502 3.897549 3.415041 2.130515 1.083955 24 H 3.903901 3.394955 2.174472 1.086559 2.129269 25 H 3.423678 2.134250 1.086445 2.177083 3.406027 26 H 2.168121 1.087366 2.139265 3.413940 3.901142 6 7 8 9 10 6 C 0.000000 7 C 1.413637 0.000000 8 C 2.460950 1.412898 0.000000 9 C 2.850409 2.465576 1.443559 0.000000 10 C 2.456234 2.818254 2.451641 1.398991 0.000000 11 H 3.440931 3.906453 3.437071 2.149088 1.088201 12 C 4.279325 3.763792 2.476482 1.429134 2.470155 13 C 5.107531 4.250741 2.838248 2.436174 3.718258 14 C 4.901429 3.742834 2.440636 2.818933 4.217799 15 C 3.785865 2.495497 1.431352 2.464138 3.742016 16 H 4.145210 2.737933 2.180599 3.451243 4.624814 17 H 5.870678 4.623618 3.424596 3.905359 5.304272 18 H 6.169925 5.337026 3.924443 3.423931 4.602317 19 H 4.901275 4.629239 3.453742 2.167660 2.690363 20 C 2.522979 1.498059 2.498817 3.823996 4.308492 21 O 3.157160 2.414869 3.479551 4.776497 5.172167 22 H 3.279745 2.205953 2.831650 4.172809 4.806610 23 H 2.175345 2.738784 4.144869 4.927286 4.624175 24 H 3.422757 4.626989 5.870135 6.153037 5.302195 25 H 3.925442 5.338632 6.165451 5.849276 4.598486 26 H 3.456390 4.628088 4.893180 4.081039 2.684922 11 12 13 14 15 11 H 0.000000 12 C 2.691240 0.000000 13 C 4.055098 1.369477 0.000000 14 C 4.848360 2.419768 1.423714 0.000000 15 C 4.610837 2.810380 2.429584 1.371261 0.000000 16 H 5.568510 3.895921 3.411512 2.127344 1.086054 17 H 5.916323 3.395984 2.174585 1.086509 2.131185 18 H 4.756050 2.135179 1.086340 2.175972 3.404327 19 H 2.452201 1.087381 2.139441 3.413643 3.897706 20 C 5.395783 4.972735 5.152661 4.272496 2.903084 21 O 6.251545 5.931551 6.082883 5.138707 3.788287 22 H 5.864506 5.166377 5.173987 4.180478 2.900521 23 H 5.566887 6.335593 6.973501 6.451141 5.138781 24 H 5.911467 7.560386 8.506325 8.307189 7.119555 25 H 4.748643 7.068466 8.275518 8.499248 7.583453 26 H 2.443115 5.033387 6.354618 6.896173 6.293523 16 17 18 19 20 16 H 0.000000 17 H 2.445852 0.000000 18 H 4.294729 2.494550 0.000000 19 H 4.983177 4.302831 2.473086 0.000000 20 C 2.545319 4.899534 6.207367 5.935507 0.000000 21 O 3.258747 5.670792 7.121702 6.885942 1.214589 22 H 2.395464 4.676162 6.175300 6.163209 1.113252 23 H 5.054095 7.257688 8.058915 7.042606 2.597999 24 H 7.260895 9.240542 9.551582 7.985711 4.953234 25 H 8.059463 9.550030 9.198137 7.152195 6.247556 26 H 7.039928 7.982357 7.150485 4.895105 5.955001 21 22 23 24 25 21 O 0.000000 22 H 2.016326 0.000000 23 H 2.507689 3.370357 0.000000 24 H 4.930648 5.669922 2.451018 0.000000 25 H 6.552199 6.948654 4.298981 2.494492 0.000000 26 H 6.578430 6.580437 4.984886 4.302551 2.473215 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9578221 0.4459770 0.3065564 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5356308125 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002484 0.003143 -0.003257 Rot= 0.999999 0.000855 -0.000403 0.001134 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.839382177 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070511 -0.000229244 0.000044912 2 6 -0.000037446 0.000182763 -0.000075382 3 6 0.000078985 -0.000037049 0.000018600 4 6 0.000002512 0.000062149 0.000050404 5 6 0.000017527 0.000098273 -0.000073764 6 6 0.000692153 -0.004522282 0.000306719 7 6 0.000570035 0.008497373 0.001581194 8 6 -0.000411886 -0.000138527 0.000119142 9 6 0.000052160 -0.000013617 -0.000195417 10 6 0.000004599 -0.000029145 0.000002928 11 1 0.000003573 0.000003301 0.000006058 12 6 -0.000014510 0.000098691 0.000049048 13 6 0.000001074 0.000001849 -0.000014895 14 6 -0.000007250 0.000023535 -0.000026157 15 6 0.000050477 0.000057880 0.000006654 16 1 -0.000029618 -0.000008293 -0.000021530 17 1 -0.000022362 0.000000956 -0.000001047 18 1 -0.000007473 -0.000060138 0.000002265 19 1 -0.000010969 -0.000016541 -0.000025988 20 6 -0.003464926 -0.006654989 -0.006689235 21 8 0.002472029 0.002820941 0.004744858 22 1 -0.000028004 0.000065897 0.000235011 23 1 0.000012055 -0.000103252 -0.000040688 24 1 0.000003607 -0.000022405 -0.000004041 25 1 -0.000003734 -0.000043761 -0.000003454 26 1 0.000006880 -0.000034365 0.000003806 ------------------------------------------------------------------- Cartesian Forces: Max 0.008497373 RMS 0.001732625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006472686 RMS 0.000724856 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.46D-04 DEPred=-3.41D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 9.6679D-01 4.5430D-01 Trust test= 1.01D+00 RLast= 1.51D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01048 0.01501 0.01578 0.01699 0.01801 Eigenvalues --- 0.01851 0.01914 0.01949 0.01956 0.02001 Eigenvalues --- 0.02073 0.02106 0.02116 0.02158 0.02178 Eigenvalues --- 0.02200 0.02214 0.02272 0.02419 0.02535 Eigenvalues --- 0.02690 0.04606 0.14006 0.15238 0.15482 Eigenvalues --- 0.15993 0.15998 0.15999 0.16001 0.16004 Eigenvalues --- 0.16036 0.16288 0.20111 0.21458 0.22046 Eigenvalues --- 0.22481 0.22683 0.23091 0.23651 0.24518 Eigenvalues --- 0.24904 0.26546 0.31280 0.32083 0.34097 Eigenvalues --- 0.34994 0.35122 0.35128 0.35178 0.35202 Eigenvalues --- 0.35230 0.35263 0.35529 0.35931 0.36612 Eigenvalues --- 0.37354 0.38871 0.39225 0.40226 0.40399 Eigenvalues --- 0.41590 0.41730 0.44697 0.45688 0.48085 Eigenvalues --- 0.48676 0.49160 0.50299 0.50825 0.54545 Eigenvalues --- 0.851421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.97829910D-06 EMin= 1.04835728D-02 Quartic linear search produced a step of 0.04678. Iteration 1 RMS(Cart)= 0.00219788 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 -0.00002 0.00001 -0.00011 -0.00011 2.70233 R2 2.73209 -0.00013 0.00001 -0.00019 -0.00019 2.73190 R3 2.64244 0.00013 0.00005 0.00012 0.00017 2.64261 R4 2.58593 0.00010 0.00001 0.00016 0.00017 2.58609 R5 2.05482 -0.00000 0.00000 -0.00001 -0.00001 2.05482 R6 2.69201 0.00000 0.00004 -0.00011 -0.00007 2.69194 R7 2.05308 -0.00000 0.00000 -0.00001 -0.00001 2.05307 R8 2.58956 0.00002 -0.00003 0.00006 0.00003 2.58959 R9 2.05330 0.00000 -0.00000 0.00001 0.00000 2.05330 R10 2.70640 -0.00004 0.00000 0.00005 0.00005 2.70645 R11 2.04838 0.00003 0.00005 -0.00005 0.00000 2.04838 R12 2.67139 0.00001 -0.00025 0.00056 0.00031 2.67170 R13 2.66999 0.00026 -0.00022 0.00066 0.00043 2.67042 R14 2.83092 -0.00044 0.00035 -0.00136 -0.00101 2.82991 R15 2.72793 -0.00009 0.00002 -0.00023 -0.00021 2.72772 R16 2.70486 0.00005 -0.00002 0.00006 0.00005 2.70491 R17 2.64371 0.00017 0.00005 0.00009 0.00014 2.64385 R18 2.70067 0.00002 0.00000 0.00005 0.00005 2.70072 R19 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R20 2.58794 0.00001 0.00001 0.00000 0.00002 2.58795 R21 2.05485 -0.00000 0.00000 -0.00001 -0.00001 2.05484 R22 2.69043 0.00000 0.00003 -0.00001 0.00002 2.69045 R23 2.05289 0.00001 0.00000 0.00001 0.00001 2.05290 R24 2.59131 0.00004 -0.00002 0.00007 0.00005 2.59136 R25 2.05320 0.00000 -0.00000 0.00001 0.00001 2.05321 R26 2.05234 -0.00001 0.00003 -0.00001 0.00002 2.05236 R27 2.29524 0.00008 -0.00012 0.00022 0.00010 2.29534 R28 2.10374 -0.00008 0.00006 -0.00030 -0.00024 2.10350 A1 2.07892 -0.00007 -0.00009 -0.00008 -0.00017 2.07876 A2 2.11955 0.00010 0.00012 0.00012 0.00024 2.11979 A3 2.08470 -0.00003 -0.00002 -0.00005 -0.00008 2.08462 A4 2.11140 0.00000 0.00001 0.00005 0.00007 2.11146 A5 2.06431 0.00000 0.00000 0.00004 0.00004 2.06436 A6 2.10747 -0.00001 -0.00001 -0.00009 -0.00011 2.10737 A7 2.09500 0.00002 0.00005 0.00002 0.00007 2.09507 A8 2.10039 -0.00001 -0.00002 -0.00006 -0.00008 2.10031 A9 2.08780 -0.00000 -0.00003 0.00004 0.00000 2.08780 A10 2.11061 -0.00005 -0.00006 -0.00010 -0.00016 2.11045 A11 2.08343 0.00003 0.00001 0.00008 0.00009 2.08352 A12 2.08913 0.00002 0.00005 0.00001 0.00006 2.08919 A13 2.11104 -0.00004 -0.00001 0.00000 -0.00001 2.11103 A14 2.09475 0.00005 -0.00003 0.00001 -0.00002 2.09474 A15 2.07725 -0.00001 0.00004 -0.00005 -0.00001 2.07724 A16 2.05937 0.00014 0.00009 0.00009 0.00019 2.05956 A17 2.07670 -0.00006 -0.00010 0.00008 -0.00002 2.07669 A18 2.14710 -0.00008 0.00001 -0.00017 -0.00017 2.14694 A19 2.11308 0.00017 0.00029 -0.00030 -0.00002 2.11306 A20 2.09580 -0.00044 0.00001 -0.00091 -0.00090 2.09490 A21 2.06384 0.00049 -0.00010 0.00148 0.00137 2.06521 A22 2.08292 -0.00013 -0.00014 0.00013 -0.00001 2.08291 A23 2.14074 0.00012 0.00002 -0.00002 -0.00001 2.14073 A24 2.05929 0.00001 0.00013 -0.00010 0.00003 2.05932 A25 2.08015 -0.00003 0.00001 -0.00010 -0.00009 2.08006 A26 2.07869 0.00002 -0.00011 0.00016 0.00005 2.07874 A27 2.12432 0.00001 0.00010 -0.00006 0.00004 2.12436 A28 2.12856 0.00009 -0.00002 0.00023 0.00021 2.12877 A29 2.07726 -0.00005 0.00001 -0.00014 -0.00013 2.07713 A30 2.07735 -0.00004 0.00001 -0.00008 -0.00008 2.07728 A31 2.11215 -0.00001 0.00001 -0.00004 -0.00003 2.11212 A32 2.06489 0.00003 -0.00000 0.00018 0.00017 2.06506 A33 2.10614 -0.00002 -0.00000 -0.00014 -0.00014 2.10600 A34 2.09531 0.00000 0.00006 -0.00005 0.00001 2.09532 A35 2.10049 -0.00001 -0.00003 0.00001 -0.00002 2.10047 A36 2.08736 0.00000 -0.00003 0.00004 0.00001 2.08737 A37 2.10724 -0.00000 -0.00004 0.00002 -0.00002 2.10722 A38 2.08490 -0.00002 0.00001 -0.00011 -0.00009 2.08480 A39 2.09099 0.00002 0.00003 0.00008 0.00011 2.09110 A40 2.11357 -0.00002 -0.00005 0.00003 -0.00002 2.11355 A41 2.08410 0.00005 -0.00007 0.00018 0.00011 2.08421 A42 2.08529 -0.00002 0.00012 -0.00021 -0.00009 2.08520 A43 2.19004 -0.00003 0.00001 -0.00050 -0.00055 2.18950 A44 1.99825 0.00001 0.00013 -0.00020 -0.00012 1.99813 A45 2.09391 0.00025 0.00016 0.00072 0.00084 2.09475 D1 0.00068 -0.00010 0.00007 -0.00205 -0.00199 -0.00131 D2 3.13932 0.00001 0.00002 0.00008 0.00009 3.13941 D3 -3.13561 -0.00018 -0.00005 -0.00093 -0.00097 -3.13658 D4 0.00303 -0.00008 -0.00010 0.00120 0.00110 0.00413 D5 0.00524 0.00011 -0.00003 0.00176 0.00173 0.00697 D6 -3.13294 0.00016 0.00003 0.00023 0.00025 -3.13269 D7 -3.14155 0.00020 0.00008 0.00065 0.00074 -3.14081 D8 0.00345 0.00025 0.00014 -0.00088 -0.00073 0.00272 D9 3.13232 0.00029 0.00028 -0.00161 -0.00133 3.13099 D10 -0.00477 0.00004 0.00011 -0.00097 -0.00086 -0.00563 D11 -0.00395 0.00020 0.00016 -0.00048 -0.00032 -0.00427 D12 -3.14104 -0.00004 -0.00001 0.00016 0.00015 -3.14089 D13 -0.00473 0.00002 -0.00009 0.00135 0.00127 -0.00346 D14 3.13975 0.00007 -0.00008 0.00211 0.00203 -3.14140 D15 3.13989 -0.00009 -0.00003 -0.00083 -0.00086 3.13903 D16 0.00119 -0.00004 -0.00002 -0.00007 -0.00010 0.00109 D17 0.00272 0.00003 0.00007 -0.00038 -0.00031 0.00241 D18 -3.13253 0.00003 -0.00000 0.00089 0.00088 -3.13165 D19 3.14144 -0.00002 0.00006 -0.00113 -0.00107 3.14037 D20 0.00619 -0.00002 -0.00002 0.00013 0.00012 0.00631 D21 0.00345 -0.00000 -0.00003 0.00014 0.00010 0.00356 D22 -3.11993 0.00000 -0.00020 0.00254 0.00234 -3.11759 D23 3.13868 -0.00001 0.00004 -0.00113 -0.00109 3.13759 D24 0.01530 -0.00001 -0.00012 0.00127 0.00114 0.01644 D25 -0.00731 -0.00007 0.00001 -0.00084 -0.00082 -0.00814 D26 3.13072 -0.00012 -0.00005 0.00076 0.00071 3.13143 D27 3.11625 -0.00007 0.00018 -0.00321 -0.00304 3.11321 D28 -0.02890 -0.00012 0.00011 -0.00162 -0.00150 -0.03040 D29 0.01091 -0.00071 -0.00049 0.00181 0.00132 0.01224 D30 2.99490 0.00101 0.00086 0.00392 0.00479 2.99969 D31 -3.12709 -0.00066 -0.00043 0.00020 -0.00023 -3.12732 D32 -0.14310 0.00106 0.00093 0.00231 0.00324 -0.13986 D33 -0.02437 0.00072 0.00053 -0.00140 -0.00087 -0.02524 D34 3.14141 0.00061 0.00027 -0.00194 -0.00166 3.13974 D35 -3.01117 -0.00089 -0.00081 -0.00327 -0.00408 -3.01525 D36 0.15461 -0.00101 -0.00107 -0.00380 -0.00487 0.14974 D37 1.15192 -0.00647 0.00000 0.00000 -0.00000 1.15192 D38 -2.03753 -0.00064 0.00391 0.00053 0.00445 -2.03308 D39 -2.14288 -0.00482 0.00136 0.00190 0.00325 -2.13963 D40 0.95085 0.00101 0.00527 0.00243 0.00770 0.95855 D41 0.02353 -0.00027 -0.00023 0.00004 -0.00019 0.02334 D42 -3.12467 -0.00017 -0.00020 0.00033 0.00013 -3.12455 D43 -3.14112 -0.00016 0.00002 0.00055 0.00057 -3.14055 D44 -0.00614 -0.00005 0.00004 0.00084 0.00088 -0.00526 D45 3.13294 0.00013 0.00021 -0.00057 -0.00036 3.13259 D46 0.01411 0.00010 0.00013 -0.00032 -0.00020 0.01391 D47 0.01523 0.00002 -0.00004 -0.00110 -0.00114 0.01408 D48 -3.10361 -0.00001 -0.00013 -0.00085 -0.00098 -3.10459 D49 -0.00954 -0.00019 -0.00012 0.00090 0.00078 -0.00876 D50 3.12755 0.00005 0.00005 0.00026 0.00031 3.12786 D51 3.13885 -0.00030 -0.00015 0.00060 0.00045 3.13930 D52 -0.00725 -0.00006 0.00003 -0.00004 -0.00001 -0.00726 D53 -0.00606 0.00006 -0.00005 0.00037 0.00032 -0.00574 D54 3.13526 -0.00003 0.00001 -0.00093 -0.00092 3.13434 D55 3.12874 0.00016 -0.00002 0.00067 0.00065 3.12939 D56 -0.01312 0.00008 0.00004 -0.00063 -0.00059 -0.01372 D57 0.00955 -0.00003 0.00004 -0.00134 -0.00130 0.00826 D58 -3.13933 -0.00006 0.00009 -0.00169 -0.00161 -3.14094 D59 -3.13176 0.00006 -0.00001 -0.00001 -0.00003 -3.13178 D60 0.00254 0.00002 0.00003 -0.00037 -0.00034 0.00220 D61 -0.00044 -0.00001 -0.00004 0.00109 0.00105 0.00061 D62 3.12952 0.00000 0.00001 0.00081 0.00083 3.13034 D63 -3.13479 0.00003 -0.00009 0.00144 0.00136 -3.13343 D64 -0.00483 0.00004 -0.00003 0.00116 0.00113 -0.00370 D65 -0.01219 0.00001 0.00004 0.00015 0.00020 -0.01199 D66 3.10663 0.00004 0.00013 -0.00009 0.00004 3.10667 D67 3.14108 0.00000 -0.00001 0.00044 0.00042 3.14150 D68 -0.02329 0.00003 0.00007 0.00020 0.00027 -0.02302 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.012599 0.001800 NO RMS Displacement 0.002199 0.001200 NO Predicted change in Energy=-3.179933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024756 -0.005178 0.011747 2 6 0 0.007712 0.031957 1.440907 3 6 0 1.196579 0.066906 2.117788 4 6 0 2.426620 0.062402 1.399301 5 6 0 2.441845 0.026175 0.029510 6 6 0 1.221918 -0.003856 -0.720190 7 6 0 1.186741 -0.029603 -2.133321 8 6 0 -0.041432 -0.041554 -2.832163 9 6 0 -1.278344 -0.058951 -2.088327 10 6 0 -1.233870 -0.035090 -0.690173 11 1 0 -2.168146 -0.035220 -0.132222 12 6 0 -2.517151 -0.092265 -2.800190 13 6 0 -2.544218 -0.101020 -4.169380 14 6 0 -1.326372 -0.086972 -4.906702 15 6 0 -0.116619 -0.065340 -4.261365 16 1 0 0.800007 -0.087933 -4.843446 17 1 0 -1.359077 -0.104730 -5.992578 18 1 0 -3.492127 -0.125813 -4.699479 19 1 0 -3.441036 -0.112013 -2.227102 20 6 0 2.448972 0.154361 -2.917865 21 8 0 3.388557 -0.615282 -2.931334 22 1 0 2.466129 1.065398 -3.557216 23 1 0 3.386291 0.000725 -0.501843 24 1 0 3.364375 0.080971 1.947830 25 1 0 1.209131 0.094763 3.203797 26 1 0 -0.937840 0.032580 1.977831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430011 0.000000 3 C 2.435624 1.368501 0.000000 4 C 2.817644 2.419458 1.424516 0.000000 5 C 2.466864 2.813730 2.431718 1.370354 0.000000 6 C 1.445659 2.479097 2.838973 2.438839 1.432192 7 C 2.463664 3.764174 4.252216 3.745021 2.501247 8 C 2.844191 4.273984 5.103572 4.899731 3.789514 9 C 2.446361 3.757352 4.881852 5.089698 4.281621 10 C 1.398407 2.467291 3.715122 4.215993 3.746008 11 H 2.148429 2.685815 4.048993 4.844271 4.613235 12 C 3.758538 4.937334 6.164709 6.488492 5.710768 13 C 4.882488 6.164847 7.317803 7.466334 6.519791 14 C 5.088421 6.487377 7.465414 7.339818 6.211155 15 C 4.274522 5.704457 6.514259 6.207054 4.996570 16 H 4.925442 6.335235 6.974240 6.452934 5.143380 17 H 6.151604 7.559331 8.505226 8.306582 7.122477 18 H 5.850886 7.069520 8.276246 8.500713 7.589365 19 H 4.085930 5.036752 6.357480 6.900044 6.302355 20 C 3.837631 4.997362 5.189792 4.318203 2.950170 21 O 4.548039 5.564668 5.546511 4.487647 3.174009 22 H 4.481979 5.665073 5.900374 5.057136 3.734324 23 H 3.449500 3.897442 3.414921 2.130521 1.083957 24 H 3.904106 3.395079 2.174494 1.086560 2.129322 25 H 3.423690 2.134276 1.086439 2.177047 3.405934 26 H 2.168095 1.087362 2.139278 3.413968 3.901059 6 7 8 9 10 6 C 0.000000 7 C 1.413803 0.000000 8 C 2.461281 1.413128 0.000000 9 C 2.850639 2.465670 1.443449 0.000000 10 C 2.456170 2.818167 2.451544 1.399064 0.000000 11 H 3.440818 3.906366 3.436951 2.149106 1.088201 12 C 4.279586 3.763969 2.476445 1.429162 2.470274 13 C 5.107850 4.250964 2.838243 2.436183 3.718365 14 C 4.901793 3.743083 2.440665 2.818924 4.217862 15 C 3.786209 2.495715 1.431376 2.464090 3.742002 16 H 4.145639 2.738201 2.180695 3.451241 4.624838 17 H 5.871097 4.623926 3.424676 3.905354 5.304340 18 H 6.170238 5.337250 3.924445 3.423949 4.602444 19 H 4.901594 4.629461 3.453747 2.167790 2.690659 20 C 2.521997 1.497524 2.499568 3.824463 4.308344 21 O 3.155523 2.414091 3.479055 4.774948 5.169745 22 H 3.277206 2.205297 2.835296 4.176466 4.808430 23 H 2.175363 2.738733 4.145053 4.927404 4.624137 24 H 3.422812 4.627106 5.870507 6.153452 5.302489 25 H 3.925247 5.338614 6.165655 5.849593 4.598709 26 H 3.456183 4.628097 4.893371 4.081416 2.685230 11 12 13 14 15 11 H 0.000000 12 C 2.691304 0.000000 13 C 4.055170 1.369485 0.000000 14 C 4.848394 2.419788 1.423724 0.000000 15 C 4.610802 2.810394 2.429604 1.371288 0.000000 16 H 5.568514 3.895953 3.411507 2.127320 1.086062 17 H 5.916350 3.395972 2.174540 1.086513 2.131280 18 H 4.756152 2.135182 1.086348 2.175993 3.404359 19 H 2.452482 1.087374 2.139357 3.413603 3.897712 20 C 5.395695 4.973636 5.153975 4.273983 2.904396 21 O 6.248876 5.930273 6.082355 5.139235 3.789152 22 H 5.866724 5.171687 5.180623 4.187138 2.906024 23 H 5.566838 6.335746 6.973673 6.451330 5.138944 24 H 5.911759 7.560823 8.506753 8.307581 7.119889 25 H 4.748886 7.068807 8.275850 8.499529 7.583660 26 H 2.443476 5.033816 6.355037 6.896524 6.293771 16 17 18 19 20 16 H 0.000000 17 H 2.445901 0.000000 18 H 4.294715 2.494484 0.000000 19 H 4.983200 4.302722 2.472944 0.000000 20 C 2.546695 4.901247 6.208809 5.936354 0.000000 21 O 3.261113 5.672028 7.121077 6.884225 1.214641 22 H 2.400108 4.683202 6.182602 6.168476 1.113127 23 H 5.054329 7.257948 8.059082 7.042842 2.596023 24 H 7.261263 9.240971 9.552021 7.986295 4.951599 25 H 8.059708 9.550330 9.198493 7.152725 6.246240 26 H 7.040203 7.982713 7.150940 4.895749 5.954256 21 22 23 24 25 21 O 0.000000 22 H 2.016751 0.000000 23 H 2.506372 3.363857 0.000000 24 H 4.928650 5.664051 2.451085 0.000000 25 H 6.549344 6.945033 4.298912 2.494538 0.000000 26 H 6.575510 6.579549 4.984767 4.302591 2.473124 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9582290 0.4458838 0.3065865 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5448384037 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000410 0.001266 -0.000051 Rot= 1.000000 0.000177 -0.000001 0.000230 Ang= 0.03 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) = -652.839385726 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016996 0.000016980 -0.000026210 2 6 -0.000002175 -0.000000412 0.000002036 3 6 0.000002574 -0.000003270 -0.000000365 4 6 -0.000004863 -0.000001086 0.000012749 5 6 0.000002368 -0.000004765 -0.000044434 6 6 0.000713920 -0.004668304 0.000138105 7 6 0.000171705 0.008187675 0.001778109 8 6 -0.000132766 -0.000023505 0.000123135 9 6 0.000031373 0.000009052 -0.000058721 10 6 0.000001169 0.000002254 0.000017519 11 1 0.000000732 -0.000000804 0.000004894 12 6 -0.000006945 -0.000003495 0.000021471 13 6 0.000006630 0.000011129 0.000006222 14 6 0.000016122 -0.000004927 -0.000011693 15 6 0.000027230 -0.000002791 -0.000010209 16 1 -0.000009521 -0.000000348 -0.000007723 17 1 -0.000008135 0.000006640 0.000002105 18 1 -0.000002918 -0.000011973 0.000003429 19 1 -0.000002229 0.000002723 -0.000006382 20 6 -0.003184442 -0.006366061 -0.006468666 21 8 0.002343076 0.002841437 0.004547322 22 1 0.000013198 0.000016860 0.000000198 23 1 0.000010574 -0.000004621 -0.000020933 24 1 0.000000202 0.000000259 -0.000005095 25 1 -0.000006149 0.000007982 -0.000000304 26 1 0.000002273 -0.000006626 0.000003438 ------------------------------------------------------------------- Cartesian Forces: Max 0.008187675 RMS 0.001676953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006271169 RMS 0.000698018 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 12 out of 61 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= -3.55D-06 DEPred=-3.18D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 9.6679D-01 4.5712D-02 Trust test= 1.12D+00 RLast= 1.52D-02 DXMaxT set to 5.75D-01 ITU= 1 1 0 Eigenvalues --- 0.01076 0.01502 0.01568 0.01700 0.01801 Eigenvalues --- 0.01850 0.01918 0.01947 0.01952 0.02001 Eigenvalues --- 0.02073 0.02105 0.02116 0.02161 0.02177 Eigenvalues --- 0.02203 0.02214 0.02280 0.02443 0.02547 Eigenvalues --- 0.02733 0.04569 0.14109 0.15239 0.15503 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16003 Eigenvalues --- 0.16034 0.16290 0.20119 0.21460 0.22051 Eigenvalues --- 0.22467 0.22690 0.23065 0.23724 0.24119 Eigenvalues --- 0.24706 0.26523 0.29484 0.31862 0.33404 Eigenvalues --- 0.34994 0.35122 0.35128 0.35178 0.35202 Eigenvalues --- 0.35230 0.35264 0.35499 0.35931 0.36580 Eigenvalues --- 0.37092 0.38874 0.39161 0.40222 0.40389 Eigenvalues --- 0.41590 0.41730 0.44755 0.45674 0.48195 Eigenvalues --- 0.48635 0.49156 0.50304 0.50776 0.51899 Eigenvalues --- 0.851681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.58801128D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05105 -0.05105 Iteration 1 RMS(Cart)= 0.00048097 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70233 0.00000 -0.00001 -0.00001 -0.00002 2.70231 R2 2.73190 -0.00005 -0.00001 -0.00002 -0.00003 2.73187 R3 2.64261 0.00005 0.00001 -0.00002 -0.00002 2.64259 R4 2.58609 0.00001 0.00001 -0.00001 -0.00000 2.58609 R5 2.05482 -0.00000 -0.00000 0.00000 0.00000 2.05482 R6 2.69194 0.00002 -0.00000 0.00000 -0.00000 2.69194 R7 2.05307 -0.00000 -0.00000 0.00000 0.00000 2.05307 R8 2.58959 0.00001 0.00000 0.00004 0.00004 2.58963 R9 2.05330 -0.00000 0.00000 -0.00001 -0.00001 2.05329 R10 2.70645 -0.00004 0.00000 -0.00004 -0.00004 2.70641 R11 2.04838 0.00002 0.00000 0.00001 0.00001 2.04839 R12 2.67170 -0.00006 0.00002 0.00013 0.00014 2.67184 R13 2.67042 -0.00002 0.00002 -0.00000 0.00002 2.67045 R14 2.82991 -0.00012 -0.00005 -0.00035 -0.00041 2.82950 R15 2.72772 -0.00004 -0.00001 -0.00012 -0.00013 2.72759 R16 2.70491 0.00001 0.00000 0.00002 0.00003 2.70494 R17 2.64385 0.00007 0.00001 0.00001 0.00002 2.64387 R18 2.70072 -0.00001 0.00000 -0.00002 -0.00002 2.70070 R19 2.05640 0.00000 0.00000 0.00001 0.00001 2.05641 R20 2.58795 0.00001 0.00000 -0.00000 -0.00000 2.58795 R21 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R22 2.69045 0.00002 0.00000 0.00004 0.00004 2.69049 R23 2.05290 0.00000 0.00000 0.00000 0.00001 2.05291 R24 2.59136 -0.00000 0.00000 -0.00002 -0.00002 2.59134 R25 2.05321 -0.00000 0.00000 -0.00001 -0.00001 2.05321 R26 2.05236 -0.00000 0.00000 0.00001 0.00001 2.05237 R27 2.29534 -0.00004 0.00000 -0.00001 -0.00000 2.29534 R28 2.10350 0.00001 -0.00001 0.00001 0.00000 2.10351 A1 2.07876 -0.00003 -0.00001 -0.00001 -0.00002 2.07874 A2 2.11979 0.00004 0.00001 -0.00001 -0.00000 2.11979 A3 2.08462 -0.00001 -0.00000 0.00002 0.00002 2.08464 A4 2.11146 -0.00001 0.00000 -0.00001 -0.00000 2.11146 A5 2.06436 0.00001 0.00000 0.00005 0.00006 2.06441 A6 2.10737 0.00000 -0.00001 -0.00005 -0.00005 2.10731 A7 2.09507 0.00001 0.00000 0.00000 0.00001 2.09508 A8 2.10031 -0.00001 -0.00000 -0.00005 -0.00006 2.10025 A9 2.08780 0.00000 0.00000 0.00005 0.00005 2.08785 A10 2.11045 -0.00001 -0.00001 0.00001 0.00000 2.11046 A11 2.08352 0.00001 0.00000 0.00001 0.00002 2.08353 A12 2.08919 -0.00000 0.00000 -0.00002 -0.00002 2.08917 A13 2.11103 -0.00004 -0.00000 -0.00005 -0.00005 2.11099 A14 2.09474 0.00003 -0.00000 0.00005 0.00005 2.09478 A15 2.07724 0.00001 -0.00000 0.00000 -0.00000 2.07724 A16 2.05956 0.00007 0.00001 0.00005 0.00006 2.05962 A17 2.07669 -0.00008 -0.00000 0.00004 0.00004 2.07672 A18 2.14694 0.00001 -0.00001 -0.00008 -0.00009 2.14684 A19 2.11306 0.00018 -0.00000 -0.00015 -0.00015 2.11291 A20 2.09490 -0.00020 -0.00005 -0.00058 -0.00063 2.09427 A21 2.06521 0.00023 0.00007 0.00073 0.00080 2.06601 A22 2.08291 -0.00010 -0.00000 0.00013 0.00013 2.08304 A23 2.14073 0.00006 -0.00000 -0.00024 -0.00024 2.14049 A24 2.05932 0.00004 0.00000 0.00011 0.00011 2.05943 A25 2.08006 -0.00001 -0.00000 -0.00002 -0.00002 2.08004 A26 2.07874 -0.00001 0.00000 -0.00001 -0.00001 2.07873 A27 2.12436 0.00001 0.00000 0.00003 0.00003 2.12440 A28 2.12877 0.00003 0.00001 -0.00003 -0.00001 2.12875 A29 2.07713 -0.00002 -0.00001 -0.00001 -0.00002 2.07711 A30 2.07728 -0.00001 -0.00000 0.00004 0.00004 2.07731 A31 2.11212 -0.00001 -0.00000 -0.00006 -0.00006 2.11206 A32 2.06506 0.00001 0.00001 0.00010 0.00011 2.06517 A33 2.10600 -0.00000 -0.00001 -0.00004 -0.00005 2.10595 A34 2.09532 0.00001 0.00000 0.00007 0.00008 2.09540 A35 2.10047 -0.00001 -0.00000 -0.00006 -0.00006 2.10041 A36 2.08737 -0.00000 0.00000 -0.00001 -0.00001 2.08736 A37 2.10722 -0.00001 -0.00000 -0.00004 -0.00004 2.10718 A38 2.08480 -0.00000 -0.00000 -0.00005 -0.00006 2.08474 A39 2.09110 0.00001 0.00001 0.00010 0.00010 2.09120 A40 2.11355 -0.00003 -0.00000 -0.00007 -0.00007 2.11348 A41 2.08421 0.00003 0.00001 0.00001 0.00001 2.08422 A42 2.08520 0.00001 -0.00000 0.00006 0.00006 2.08526 A43 2.18950 -0.00001 -0.00003 -0.00031 -0.00034 2.18916 A44 1.99813 0.00011 -0.00001 0.00031 0.00030 1.99843 A45 2.09475 0.00010 0.00004 0.00001 0.00006 2.09481 D1 -0.00131 -0.00004 -0.00010 0.00019 0.00009 -0.00122 D2 3.13941 0.00001 0.00000 0.00013 0.00013 3.13954 D3 -3.13658 -0.00015 -0.00005 -0.00004 -0.00009 -3.13667 D4 0.00413 -0.00010 0.00006 -0.00010 -0.00004 0.00409 D5 0.00697 0.00007 0.00009 -0.00001 0.00008 0.00705 D6 -3.13269 0.00016 0.00001 0.00016 0.00017 -3.13251 D7 -3.14081 0.00018 0.00004 0.00021 0.00025 -3.14056 D8 0.00272 0.00027 -0.00004 0.00038 0.00034 0.00306 D9 3.13099 0.00031 -0.00007 0.00018 0.00011 3.13110 D10 -0.00563 0.00005 -0.00004 0.00007 0.00002 -0.00561 D11 -0.00427 0.00020 -0.00002 -0.00004 -0.00006 -0.00433 D12 -3.14089 -0.00006 0.00001 -0.00016 -0.00015 -3.14104 D13 -0.00346 -0.00001 0.00006 -0.00023 -0.00016 -0.00363 D14 -3.14140 0.00001 0.00010 -0.00026 -0.00015 -3.14155 D15 3.13903 -0.00006 -0.00004 -0.00017 -0.00021 3.13882 D16 0.00109 -0.00004 -0.00000 -0.00019 -0.00020 0.00089 D17 0.00241 0.00004 -0.00002 0.00009 0.00007 0.00248 D18 -3.13165 0.00001 0.00004 0.00006 0.00010 -3.13155 D19 3.14037 0.00001 -0.00005 0.00012 0.00006 3.14043 D20 0.00631 -0.00002 0.00001 0.00008 0.00009 0.00640 D21 0.00356 -0.00000 0.00001 0.00009 0.00010 0.00365 D22 -3.11759 -0.00006 0.00012 -0.00003 0.00009 -3.11751 D23 3.13759 0.00002 -0.00006 0.00012 0.00007 3.13766 D24 0.01644 -0.00003 0.00006 -0.00000 0.00006 0.01650 D25 -0.00814 -0.00005 -0.00004 -0.00013 -0.00017 -0.00831 D26 3.13143 -0.00015 0.00004 -0.00030 -0.00026 3.13117 D27 3.11321 0.00000 -0.00016 -0.00000 -0.00016 3.11305 D28 -0.03040 -0.00010 -0.00008 -0.00018 -0.00025 -0.03065 D29 0.01224 -0.00074 0.00007 -0.00050 -0.00043 0.01181 D30 2.99969 0.00091 0.00024 -0.00047 -0.00022 2.99947 D31 -3.12732 -0.00064 -0.00001 -0.00032 -0.00033 -3.12765 D32 -0.13986 0.00101 0.00017 -0.00029 -0.00013 -0.13999 D33 -0.02524 0.00074 -0.00004 0.00027 0.00023 -0.02501 D34 3.13974 0.00063 -0.00008 0.00015 0.00007 3.13981 D35 -3.01525 -0.00085 -0.00021 0.00036 0.00015 -3.01510 D36 0.14974 -0.00096 -0.00025 0.00023 -0.00001 0.14972 D37 1.15192 -0.00627 -0.00000 0.00000 -0.00000 1.15192 D38 -2.03308 -0.00079 0.00023 0.00038 0.00061 -2.03247 D39 -2.13963 -0.00467 0.00017 -0.00005 0.00012 -2.13951 D40 0.95855 0.00081 0.00039 0.00034 0.00073 0.95928 D41 0.02334 -0.00026 -0.00001 0.00007 0.00006 0.02340 D42 -3.12455 -0.00016 0.00001 0.00013 0.00014 -3.12441 D43 -3.14055 -0.00016 0.00003 0.00018 0.00021 -3.14034 D44 -0.00526 -0.00006 0.00005 0.00024 0.00029 -0.00497 D45 3.13259 0.00014 -0.00002 -0.00007 -0.00009 3.13249 D46 0.01391 0.00009 -0.00001 -0.00012 -0.00013 0.01378 D47 0.01408 0.00004 -0.00006 -0.00020 -0.00025 0.01383 D48 -3.10459 -0.00001 -0.00005 -0.00024 -0.00029 -3.10488 D49 -0.00876 -0.00021 0.00004 -0.00018 -0.00014 -0.00890 D50 3.12786 0.00005 0.00002 -0.00007 -0.00005 3.12781 D51 3.13930 -0.00031 0.00002 -0.00024 -0.00022 3.13908 D52 -0.00726 -0.00005 -0.00000 -0.00013 -0.00013 -0.00739 D53 -0.00574 0.00004 0.00002 -0.00011 -0.00009 -0.00583 D54 3.13434 -0.00001 -0.00005 -0.00008 -0.00012 3.13422 D55 3.12939 0.00014 0.00003 -0.00005 -0.00001 3.12938 D56 -0.01372 0.00009 -0.00003 -0.00001 -0.00004 -0.01376 D57 0.00826 0.00001 -0.00007 -0.00008 -0.00015 0.00811 D58 -3.14094 -0.00002 -0.00008 -0.00021 -0.00029 -3.14123 D59 -3.13178 0.00005 -0.00000 -0.00011 -0.00011 -3.13190 D60 0.00220 0.00003 -0.00002 -0.00025 -0.00026 0.00194 D61 0.00061 -0.00003 0.00005 0.00013 0.00018 0.00079 D62 3.13034 -0.00000 0.00004 0.00022 0.00026 3.13060 D63 -3.13343 -0.00000 0.00007 0.00026 0.00033 -3.13310 D64 -0.00370 0.00002 0.00006 0.00035 0.00041 -0.00329 D65 -0.01199 0.00001 0.00001 0.00001 0.00002 -0.01197 D66 3.10667 0.00005 0.00000 0.00006 0.00006 3.10673 D67 3.14150 -0.00002 0.00002 -0.00007 -0.00005 3.14145 D68 -0.02302 0.00003 0.00001 -0.00003 -0.00002 -0.02304 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002443 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-2.672730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024783 -0.004972 0.011611 2 6 0 0.007792 0.032184 1.440760 3 6 0 1.196714 0.067019 2.117549 4 6 0 2.426706 0.062171 1.398981 5 6 0 2.441837 0.025807 0.029173 6 6 0 1.221838 -0.003901 -0.720384 7 6 0 1.186628 -0.029457 -2.133593 8 6 0 -0.041676 -0.041493 -2.832225 9 6 0 -1.278497 -0.058888 -2.088374 10 6 0 -1.233942 -0.034871 -0.690215 11 1 0 -2.168169 -0.034952 -0.132173 12 6 0 -2.517310 -0.092456 -2.800193 13 6 0 -2.544337 -0.101344 -4.169382 14 6 0 -1.326512 -0.087003 -4.906775 15 6 0 -0.116769 -0.065171 -4.261447 16 1 0 0.799897 -0.087484 -4.843486 17 1 0 -1.359332 -0.104627 -5.992647 18 1 0 -3.492257 -0.126606 -4.699447 19 1 0 -3.441234 -0.112322 -2.227176 20 6 0 2.449158 0.154605 -2.917221 21 8 0 3.388519 -0.615323 -2.930042 22 1 0 2.467293 1.066032 -3.555990 23 1 0 3.386223 0.000013 -0.502282 24 1 0 3.364506 0.080553 1.947431 25 1 0 1.209286 0.095034 3.203555 26 1 0 -0.937691 0.032873 1.977806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430003 0.000000 3 C 2.435613 1.368501 0.000000 4 C 2.817641 2.419461 1.424515 0.000000 5 C 2.466874 2.813751 2.431736 1.370374 0.000000 6 C 1.445642 2.479062 2.838929 2.438807 1.432172 7 C 2.463739 3.764233 4.252248 3.745033 2.501232 8 C 2.844120 4.273906 5.103493 4.899669 3.789454 9 C 2.446353 3.757341 4.881834 5.089679 4.281596 10 C 1.398399 2.467276 3.715105 4.215982 3.746004 11 H 2.148412 2.685782 4.048960 4.844248 4.613228 12 C 3.758535 4.937343 6.164705 6.488472 5.710730 13 C 4.882432 6.164810 7.317740 7.466236 6.519660 14 C 5.088393 6.487355 7.465355 7.339718 6.211020 15 C 4.274472 5.704398 6.514162 6.206926 4.996415 16 H 4.925330 6.335101 6.974048 6.452698 5.143113 17 H 6.151590 7.559317 8.505181 8.306508 7.122374 18 H 5.850832 7.069490 8.276193 8.500623 7.589239 19 H 4.086053 5.036905 6.357622 6.900158 6.302437 20 C 3.837174 4.996724 5.188949 4.317251 2.949217 21 O 4.547139 5.563496 5.545067 4.486036 3.172414 22 H 4.481659 5.664407 5.899275 5.055802 3.733110 23 H 3.449503 3.897466 3.414960 2.130572 1.083963 24 H 3.904099 3.395082 2.174499 1.086555 2.129325 25 H 3.423658 2.134241 1.086440 2.177080 3.405976 26 H 2.168123 1.087362 2.139247 3.413952 3.901080 6 7 8 9 10 6 C 0.000000 7 C 1.413879 0.000000 8 C 2.461250 1.413139 0.000000 9 C 2.850631 2.465715 1.443379 0.000000 10 C 2.456160 2.818249 2.451479 1.399075 0.000000 11 H 3.440799 3.906452 3.436902 2.149142 1.088205 12 C 4.279565 3.763972 2.476366 1.429151 2.470295 13 C 5.107755 4.250848 2.838113 2.436134 3.718355 14 C 4.901721 3.742957 2.440622 2.818951 4.217899 15 C 3.786127 2.495573 1.431390 2.464123 3.742018 16 H 4.145479 2.737965 2.180719 3.451259 4.624817 17 H 5.871060 4.623836 3.424686 3.905378 5.304373 18 H 6.170145 5.337135 3.924318 3.423890 4.602428 19 H 4.901675 4.629549 3.453707 2.167845 2.690797 20 C 2.521415 1.497309 2.499987 3.824654 4.308211 21 O 3.154510 2.413689 3.479236 4.774836 5.169226 22 H 3.276672 2.205315 2.836437 4.177355 4.808721 23 H 2.175350 2.738661 4.144979 4.927350 4.624117 24 H 3.422775 4.627095 5.870441 6.153425 5.302473 25 H 3.925205 5.338647 6.165564 5.849552 4.598660 26 H 3.456175 4.628198 4.893339 4.081469 2.685272 11 12 13 14 15 11 H 0.000000 12 C 2.691382 0.000000 13 C 4.055240 1.369485 0.000000 14 C 4.848497 2.419859 1.423746 0.000000 15 C 4.610864 2.810446 2.429583 1.371278 0.000000 16 H 5.568541 3.896015 3.411526 2.127351 1.086068 17 H 5.916437 3.396001 2.174521 1.086510 2.131331 18 H 4.756217 2.135147 1.086351 2.176006 3.404341 19 H 2.452696 1.087372 2.139324 3.413640 3.897762 20 C 5.395566 4.973987 5.154456 4.274621 2.905034 21 O 6.248334 5.930351 6.082674 5.139856 3.789769 22 H 5.867043 5.172968 5.182225 4.188922 2.907691 23 H 5.566819 6.335665 6.973482 6.451125 5.138728 24 H 5.911732 7.560795 8.506639 8.307458 7.119738 25 H 4.748808 7.068781 8.275775 8.499462 7.583557 26 H 2.443499 5.033903 6.355096 6.896594 6.293791 16 17 18 19 20 16 H 0.000000 17 H 2.446044 0.000000 18 H 4.294748 2.494437 0.000000 19 H 4.983261 4.302690 2.472839 0.000000 20 C 2.547385 4.902045 6.209333 5.936677 0.000000 21 O 3.262031 5.672958 7.121426 6.884225 1.214641 22 H 2.401761 4.685168 6.184345 6.169681 1.113128 23 H 5.053989 7.257779 8.058891 7.042872 2.594980 24 H 7.260993 9.240875 9.551916 7.986403 4.950574 25 H 8.059515 9.550277 9.198427 7.152843 6.245377 26 H 7.040151 7.982782 7.151010 4.895986 5.953726 21 22 23 24 25 21 O 0.000000 22 H 2.016785 0.000000 23 H 2.504529 3.362434 0.000000 24 H 4.926922 5.662491 2.451132 0.000000 25 H 6.547875 6.943837 4.298989 2.494600 0.000000 26 H 6.574437 6.579076 4.984792 4.302568 2.473021 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9583804 0.4458843 0.3066037 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5636433063 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000121 0.000075 0.000031 Rot= 1.000000 0.000009 0.000008 0.000004 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) = -652.839386041 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016515 0.000001131 -0.000019402 2 6 0.000000134 0.000001839 0.000009869 3 6 0.000002264 -0.000003087 -0.000000625 4 6 -0.000002913 -0.000001061 -0.000000084 5 6 0.000003776 0.000003213 -0.000004597 6 6 0.000709224 -0.004657829 0.000092033 7 6 0.000056479 0.008167474 0.001941201 8 6 -0.000020719 0.000004734 0.000050741 9 6 0.000010576 0.000003580 -0.000015983 10 6 -0.000006221 0.000000236 0.000010009 11 1 0.000001720 0.000000166 -0.000000243 12 6 -0.000005135 -0.000003457 -0.000000855 13 6 0.000001126 0.000001672 -0.000001525 14 6 -0.000001664 -0.000002652 -0.000004513 15 6 0.000007679 -0.000000836 -0.000003346 16 1 -0.000005248 -0.000000515 -0.000002706 17 1 -0.000001386 0.000001527 0.000000256 18 1 -0.000000668 0.000000050 0.000000402 19 1 0.000002522 0.000000756 0.000001078 20 6 -0.003147050 -0.006361331 -0.006534229 21 8 0.002373276 0.002835218 0.004505098 22 1 0.000000709 0.000008664 -0.000015879 23 1 0.000002679 -0.000001120 -0.000002550 24 1 0.000002212 -0.000000206 -0.000001449 25 1 0.000000584 0.000003098 -0.000000543 26 1 -0.000000470 -0.000001263 -0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.008167474 RMS 0.001678386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006250548 RMS 0.000695075 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 12 out of 61 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= -3.15D-07 DEPred=-2.67D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.17D-03 DXMaxT set to 5.75D-01 ITU= 0 1 1 0 Eigenvalues --- 0.01097 0.01486 0.01601 0.01700 0.01800 Eigenvalues --- 0.01855 0.01919 0.01945 0.01957 0.02001 Eigenvalues --- 0.02073 0.02103 0.02116 0.02163 0.02178 Eigenvalues --- 0.02206 0.02219 0.02278 0.02462 0.02555 Eigenvalues --- 0.02771 0.04544 0.13933 0.15229 0.15437 Eigenvalues --- 0.15971 0.15995 0.15999 0.16003 0.16005 Eigenvalues --- 0.16049 0.16254 0.19171 0.21282 0.21767 Eigenvalues --- 0.22052 0.22551 0.22693 0.23157 0.23764 Eigenvalues --- 0.24662 0.26357 0.28090 0.32375 0.33219 Eigenvalues --- 0.34996 0.35122 0.35128 0.35180 0.35203 Eigenvalues --- 0.35230 0.35265 0.35468 0.35942 0.36490 Eigenvalues --- 0.36895 0.38842 0.39054 0.40230 0.40417 Eigenvalues --- 0.41590 0.41730 0.44756 0.45660 0.48192 Eigenvalues --- 0.48626 0.49186 0.50250 0.50575 0.50923 Eigenvalues --- 0.850231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.14757173D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17800 -0.22119 0.04319 Iteration 1 RMS(Cart)= 0.00014233 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70231 0.00001 0.00000 0.00002 0.00002 2.70233 R2 2.73187 -0.00003 0.00000 -0.00005 -0.00005 2.73182 R3 2.64259 0.00006 -0.00001 0.00001 0.00000 2.64260 R4 2.58609 0.00001 -0.00001 0.00001 0.00000 2.58609 R5 2.05482 -0.00000 0.00000 -0.00000 -0.00000 2.05482 R6 2.69194 0.00001 0.00000 -0.00001 -0.00001 2.69194 R7 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R8 2.58963 -0.00000 0.00001 -0.00000 0.00000 2.58963 R9 2.05329 0.00000 -0.00000 0.00001 0.00000 2.05330 R10 2.70641 -0.00001 -0.00001 0.00002 0.00001 2.70642 R11 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R12 2.67184 -0.00005 0.00001 0.00007 0.00008 2.67192 R13 2.67045 -0.00006 -0.00002 -0.00001 -0.00003 2.67042 R14 2.82950 -0.00001 -0.00003 -0.00006 -0.00009 2.82941 R15 2.72759 -0.00002 -0.00001 -0.00004 -0.00006 2.72754 R16 2.70494 0.00000 0.00000 0.00003 0.00003 2.70496 R17 2.64387 0.00006 -0.00000 0.00002 0.00002 2.64389 R18 2.70070 0.00000 -0.00001 0.00001 0.00001 2.70071 R19 2.05641 -0.00000 0.00000 -0.00001 -0.00001 2.05640 R20 2.58795 0.00001 -0.00000 0.00001 0.00001 2.58796 R21 2.05484 -0.00000 -0.00000 -0.00001 -0.00001 2.05483 R22 2.69049 0.00001 0.00001 -0.00001 -0.00000 2.69049 R23 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R24 2.59134 0.00000 -0.00001 0.00001 0.00001 2.59135 R25 2.05321 -0.00000 -0.00000 0.00000 -0.00000 2.05321 R26 2.05237 -0.00000 0.00000 -0.00001 -0.00001 2.05236 R27 2.29534 -0.00001 -0.00000 0.00001 0.00000 2.29534 R28 2.10351 0.00002 0.00001 0.00004 0.00005 2.10356 A1 2.07874 -0.00002 0.00000 -0.00001 -0.00000 2.07874 A2 2.11979 0.00003 -0.00001 -0.00000 -0.00001 2.11978 A3 2.08464 -0.00001 0.00001 0.00001 0.00002 2.08465 A4 2.11146 -0.00001 -0.00000 0.00000 -0.00000 2.11146 A5 2.06441 0.00000 0.00001 -0.00002 -0.00001 2.06440 A6 2.10731 0.00001 -0.00000 0.00002 0.00001 2.10733 A7 2.09508 0.00001 -0.00000 -0.00000 -0.00000 2.09507 A8 2.10025 -0.00000 -0.00001 0.00001 -0.00000 2.10025 A9 2.08785 -0.00000 0.00001 -0.00000 0.00001 2.08786 A10 2.11046 -0.00000 0.00001 -0.00000 0.00000 2.11046 A11 2.08353 0.00000 -0.00000 0.00001 0.00001 2.08354 A12 2.08917 -0.00000 -0.00001 -0.00001 -0.00002 2.08916 A13 2.11099 -0.00002 -0.00001 0.00000 -0.00001 2.11098 A14 2.09478 0.00001 0.00001 -0.00001 -0.00001 2.09478 A15 2.07724 0.00001 0.00000 0.00001 0.00001 2.07725 A16 2.05962 0.00004 0.00000 0.00001 0.00001 2.05963 A17 2.07672 -0.00011 0.00001 0.00001 0.00002 2.07674 A18 2.14684 0.00007 -0.00001 -0.00002 -0.00003 2.14682 A19 2.11291 0.00021 -0.00003 -0.00004 -0.00007 2.11284 A20 2.09427 -0.00006 -0.00007 -0.00017 -0.00024 2.09403 A21 2.06601 0.00006 0.00008 0.00019 0.00027 2.06628 A22 2.08304 -0.00011 0.00002 0.00004 0.00007 2.08311 A23 2.14049 0.00008 -0.00004 -0.00004 -0.00008 2.14041 A24 2.05943 0.00003 0.00002 -0.00001 0.00001 2.05944 A25 2.08004 -0.00001 0.00000 -0.00001 -0.00001 2.08003 A26 2.07873 -0.00001 -0.00000 0.00000 -0.00000 2.07873 A27 2.12440 0.00002 0.00000 0.00001 0.00001 2.12441 A28 2.12875 0.00003 -0.00001 -0.00001 -0.00002 2.12873 A29 2.07711 -0.00001 0.00000 0.00000 0.00000 2.07712 A30 2.07731 -0.00001 0.00001 0.00000 0.00001 2.07732 A31 2.11206 -0.00000 -0.00001 0.00001 0.00000 2.11207 A32 2.06517 -0.00000 0.00001 -0.00002 -0.00001 2.06516 A33 2.10595 0.00000 -0.00000 0.00001 0.00001 2.10596 A34 2.09540 0.00001 0.00001 -0.00001 0.00001 2.09540 A35 2.10041 -0.00000 -0.00001 0.00001 -0.00000 2.10040 A36 2.08736 -0.00000 -0.00000 0.00000 -0.00000 2.08736 A37 2.10718 -0.00000 -0.00001 -0.00001 -0.00002 2.10716 A38 2.08474 0.00000 -0.00001 -0.00000 -0.00001 2.08474 A39 2.09120 0.00000 0.00001 0.00001 0.00003 2.09123 A40 2.11348 -0.00002 -0.00001 0.00001 0.00000 2.11348 A41 2.08422 0.00001 -0.00000 0.00002 0.00002 2.08424 A42 2.08526 0.00001 0.00001 -0.00003 -0.00002 2.08524 A43 2.18916 0.00006 -0.00004 0.00000 -0.00003 2.18913 A44 1.99843 0.00007 0.00006 -0.00001 0.00005 1.99848 A45 2.09481 0.00007 -0.00003 0.00000 -0.00002 2.09478 D1 -0.00122 -0.00004 0.00010 -0.00012 -0.00002 -0.00124 D2 3.13954 0.00001 0.00002 -0.00002 -0.00000 3.13954 D3 -3.13667 -0.00015 0.00003 0.00001 0.00004 -3.13663 D4 0.00409 -0.00010 -0.00005 0.00011 0.00006 0.00415 D5 0.00705 0.00007 -0.00006 0.00009 0.00003 0.00708 D6 -3.13251 0.00016 0.00002 0.00005 0.00007 -3.13245 D7 -3.14056 0.00017 0.00001 -0.00004 -0.00002 -3.14058 D8 0.00306 0.00027 0.00009 -0.00008 0.00001 0.00307 D9 3.13110 0.00031 0.00008 -0.00015 -0.00008 3.13102 D10 -0.00561 0.00005 0.00004 -0.00009 -0.00005 -0.00566 D11 -0.00433 0.00020 0.00000 -0.00002 -0.00002 -0.00434 D12 -3.14104 -0.00005 -0.00003 0.00004 0.00001 -3.14103 D13 -0.00363 -0.00001 -0.00008 0.00008 -0.00001 -0.00364 D14 -3.14155 0.00002 -0.00011 0.00005 -0.00007 3.14157 D15 3.13882 -0.00006 -0.00000 -0.00002 -0.00002 3.13879 D16 0.00089 -0.00003 -0.00003 -0.00005 -0.00008 0.00081 D17 0.00248 0.00003 0.00003 -0.00001 0.00002 0.00250 D18 -3.13155 0.00001 -0.00002 0.00003 0.00001 -3.13154 D19 3.14043 0.00001 0.00006 0.00002 0.00008 3.14050 D20 0.00640 -0.00002 0.00001 0.00006 0.00007 0.00647 D21 0.00365 -0.00001 0.00001 -0.00002 -0.00000 0.00365 D22 -3.11751 -0.00006 -0.00009 0.00012 0.00003 -3.11747 D23 3.13766 0.00002 0.00006 -0.00005 0.00001 3.13766 D24 0.01650 -0.00003 -0.00004 0.00008 0.00004 0.01654 D25 -0.00831 -0.00005 0.00000 -0.00003 -0.00002 -0.00833 D26 3.13117 -0.00014 -0.00008 0.00002 -0.00006 3.13111 D27 3.11305 0.00000 0.00010 -0.00016 -0.00006 3.11299 D28 -0.03065 -0.00009 0.00002 -0.00011 -0.00009 -0.03075 D29 0.01181 -0.00073 -0.00013 0.00017 0.00003 0.01184 D30 2.99947 0.00090 -0.00025 -0.00003 -0.00027 2.99919 D31 -3.12765 -0.00063 -0.00005 0.00012 0.00007 -3.12758 D32 -0.13999 0.00100 -0.00016 -0.00008 -0.00024 -0.14023 D33 -0.02501 0.00073 0.00008 -0.00014 -0.00007 -0.02508 D34 3.13981 0.00063 0.00008 -0.00011 -0.00003 3.13978 D35 -3.01510 -0.00087 0.00020 0.00008 0.00028 -3.01482 D36 0.14972 -0.00097 0.00021 0.00011 0.00031 0.15004 D37 1.15192 -0.00625 -0.00000 0.00000 -0.00000 1.15192 D38 -2.03247 -0.00081 -0.00008 -0.00005 -0.00013 -2.03260 D39 -2.13951 -0.00465 -0.00012 -0.00021 -0.00033 -2.13984 D40 0.95928 0.00079 -0.00020 -0.00025 -0.00046 0.95883 D41 0.02340 -0.00026 0.00002 0.00004 0.00006 0.02346 D42 -3.12441 -0.00016 0.00002 0.00005 0.00007 -3.12434 D43 -3.14034 -0.00016 0.00001 0.00001 0.00002 -3.14032 D44 -0.00497 -0.00006 0.00001 0.00002 0.00003 -0.00494 D45 3.13249 0.00014 -0.00000 -0.00003 -0.00003 3.13246 D46 0.01378 0.00009 -0.00001 -0.00003 -0.00004 0.01374 D47 0.01383 0.00004 0.00000 -0.00000 -0.00000 0.01383 D48 -3.10488 -0.00001 -0.00001 0.00000 -0.00001 -3.10489 D49 -0.00890 -0.00020 -0.00006 0.00005 -0.00001 -0.00892 D50 3.12781 0.00005 -0.00002 -0.00002 -0.00004 3.12777 D51 3.13908 -0.00030 -0.00006 0.00003 -0.00002 3.13905 D52 -0.00739 -0.00005 -0.00002 -0.00003 -0.00005 -0.00745 D53 -0.00583 0.00004 -0.00003 -0.00002 -0.00005 -0.00588 D54 3.13422 -0.00001 0.00002 -0.00002 -0.00000 3.13421 D55 3.12938 0.00014 -0.00003 -0.00001 -0.00004 3.12934 D56 -0.01376 0.00009 0.00002 -0.00001 0.00001 -0.01375 D57 0.00811 0.00001 0.00003 0.00000 0.00004 0.00815 D58 -3.14123 -0.00002 0.00002 -0.00000 0.00001 -3.14122 D59 -3.13190 0.00006 -0.00002 0.00000 -0.00001 -3.13191 D60 0.00194 0.00003 -0.00003 -0.00000 -0.00004 0.00190 D61 0.00079 -0.00003 -0.00001 0.00001 -0.00000 0.00079 D62 3.13060 -0.00001 0.00001 0.00003 0.00004 3.13064 D63 -3.13310 -0.00001 0.00000 0.00002 0.00002 -3.13308 D64 -0.00329 0.00002 0.00002 0.00004 0.00006 -0.00323 D65 -0.01197 0.00001 -0.00000 -0.00001 -0.00001 -0.01198 D66 3.10673 0.00006 0.00001 -0.00002 -0.00001 3.10672 D67 3.14145 -0.00002 -0.00003 -0.00003 -0.00006 3.14139 D68 -0.02304 0.00003 -0.00001 -0.00003 -0.00005 -0.02308 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.369344D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4456 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3984 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3685 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4245 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3704 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4322 -DE/DX = 0.0 ! ! R11 R(5,23) 1.084 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4139 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4131 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.4973 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4434 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4314 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3991 -DE/DX = 0.0001 ! ! R18 R(9,12) 1.4292 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3695 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4237 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3713 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0861 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2146 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1131 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.103 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.4551 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.441 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9777 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2821 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7402 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0391 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.3353 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.6252 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9203 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3775 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.7008 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9507 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.0223 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.0169 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.0075 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9874 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.005 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 121.0609 -DE/DX = 0.0002 ! ! A20 A(6,7,20) 119.9927 -DE/DX = -0.0001 ! ! A21 A(8,7,20) 118.3736 -DE/DX = 0.0001 ! ! A22 A(7,8,9) 119.3494 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 122.6411 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.9967 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.1778 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.1023 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.719 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.9685 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0098 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0211 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0124 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3255 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6621 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.0573 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.3444 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5967 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7324 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.447 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.8171 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0934 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.4171 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.4766 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.4297 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 114.5017 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 120.0236 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.07 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.8824 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.7179 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.2345 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) 0.404 -DE/DX = 0.0001 ! ! D6 D(2,1,6,7) -179.4798 -DE/DX = 0.0002 ! ! D7 D(10,1,6,5) -179.9409 -DE/DX = 0.0002 ! ! D8 D(10,1,6,7) 0.1752 -DE/DX = 0.0003 ! ! D9 D(2,1,10,9) 179.3989 -DE/DX = 0.0003 ! ! D10 D(2,1,10,11) -0.3215 -DE/DX = 0.0001 ! ! D11 D(6,1,10,9) -0.2478 -DE/DX = 0.0002 ! ! D12 D(6,1,10,11) -179.9682 -DE/DX = -0.0001 ! ! D13 D(1,2,3,4) -0.2079 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 180.0025 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.8409 -DE/DX = -0.0001 ! ! D16 D(26,2,3,25) 0.0513 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.1421 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.4244 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9333 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.3667 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2093 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.62 -DE/DX = -0.0001 ! ! D23 D(24,4,5,6) 179.7745 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.9452 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.4762 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.4027 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) 178.3648 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.7563 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 0.6765 -DE/DX = -0.0007 ! ! D30 D(1,6,7,20) 171.8568 -DE/DX = 0.0009 ! ! D31 D(5,6,7,8) -179.2012 -DE/DX = -0.0006 ! ! D32 D(5,6,7,20) -8.021 -DE/DX = 0.001 ! ! D33 D(6,7,8,9) -1.4329 -DE/DX = 0.0007 ! ! D34 D(6,7,8,15) 179.8978 -DE/DX = 0.0006 ! ! D35 D(20,7,8,9) -172.7524 -DE/DX = -0.0009 ! ! D36 D(20,7,8,15) 8.5784 -DE/DX = -0.001 ! ! D37 D(6,7,20,21) 66.0 -DE/DX = -0.0063 ! ! D38 D(6,7,20,22) -116.4522 -DE/DX = -0.0008 ! ! D39 D(8,7,20,21) -122.5849 -DE/DX = -0.0046 ! ! D40 D(8,7,20,22) 54.9629 -DE/DX = 0.0008 ! ! D41 D(7,8,9,10) 1.3408 -DE/DX = -0.0003 ! ! D42 D(7,8,9,12) -179.0156 -DE/DX = -0.0002 ! ! D43 D(15,8,9,10) -179.9283 -DE/DX = -0.0002 ! ! D44 D(15,8,9,12) -0.2847 -DE/DX = -0.0001 ! ! D45 D(7,8,15,14) 179.4787 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) 0.7896 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) 0.7924 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -177.8967 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.5101 -DE/DX = -0.0002 ! ! D50 D(8,9,10,11) 179.2103 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.856 -DE/DX = -0.0003 ! ! D52 D(12,9,10,11) -0.4237 -DE/DX = -0.0001 ! ! D53 D(8,9,12,13) -0.3341 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.5773 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.3001 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.7885 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) 0.4648 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9795 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.4445 -DE/DX = 0.0001 ! ! D60 D(19,12,13,18) 0.1112 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0455 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.3704 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.5135 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.1886 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.6858 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.0025 -DE/DX = 0.0001 ! ! D67 D(17,14,15,8) 179.9917 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.3199 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796711 RMS(Int)= 0.00576173 Iteration 2 RMS(Cart)= 0.00016507 RMS(Int)= 0.00575933 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00575933 Iteration 1 RMS(Cart)= 0.00342298 RMS(Int)= 0.00245764 Iteration 2 RMS(Cart)= 0.00146613 RMS(Int)= 0.00274173 Iteration 3 RMS(Cart)= 0.00062686 RMS(Int)= 0.00300802 Iteration 4 RMS(Cart)= 0.00026784 RMS(Int)= 0.00314104 Iteration 5 RMS(Cart)= 0.00011441 RMS(Int)= 0.00320084 Iteration 6 RMS(Cart)= 0.00004886 RMS(Int)= 0.00322689 Iteration 7 RMS(Cart)= 0.00002087 RMS(Int)= 0.00323810 Iteration 8 RMS(Cart)= 0.00000891 RMS(Int)= 0.00324291 Iteration 9 RMS(Cart)= 0.00000381 RMS(Int)= 0.00324496 Iteration 10 RMS(Cart)= 0.00000163 RMS(Int)= 0.00324584 Iteration 11 RMS(Cart)= 0.00000069 RMS(Int)= 0.00324622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024944 -0.009414 0.013440 2 6 0 0.005937 0.032534 1.442515 3 6 0 1.193887 0.072496 2.120558 4 6 0 2.424559 0.068441 1.403358 5 6 0 2.441263 0.027125 0.033723 6 6 0 1.222354 -0.008611 -0.717520 7 6 0 1.191419 -0.042158 -2.131217 8 6 0 -0.038022 -0.046939 -2.828960 9 6 0 -1.275840 -0.064046 -2.086641 10 6 0 -1.233147 -0.041545 -0.688902 11 1 0 -2.167941 -0.040559 -0.131818 12 6 0 -2.514028 -0.093752 -2.799741 13 6 0 -2.539837 -0.098366 -4.168905 14 6 0 -1.321335 -0.083256 -4.904997 15 6 0 -0.112213 -0.065564 -4.258398 16 1 0 0.804869 -0.088093 -4.839766 17 1 0 -1.353116 -0.097323 -5.990951 18 1 0 -3.487296 -0.120418 -4.699940 19 1 0 -3.438518 -0.113344 -2.227636 20 6 0 2.452519 0.161126 -2.912317 21 8 0 3.361555 -0.640188 -2.998598 22 1 0 2.458667 1.077194 -3.544705 23 1 0 3.386393 0.001108 -0.496396 24 1 0 3.361731 0.091033 1.952728 25 1 0 1.205154 0.104479 3.206469 26 1 0 -0.940185 0.033459 1.978434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430025 0.000000 3 C 2.435612 1.368417 0.000000 4 C 2.817446 2.419206 1.424411 0.000000 5 C 2.466561 2.813457 2.431643 1.370360 0.000000 6 C 1.445702 2.479338 2.839379 2.439130 1.432264 7 C 2.465799 3.765968 4.253322 3.745142 2.500775 8 C 2.842678 4.272441 5.101921 4.897972 3.787781 9 C 2.445008 3.755959 4.880443 5.088281 4.280316 10 C 1.397880 2.466527 3.714372 4.215265 3.745422 11 H 2.148140 2.685073 4.048194 4.843522 4.612672 12 C 3.757212 4.935880 6.163248 6.487064 5.709469 13 C 4.881046 6.163290 7.316232 7.464796 6.518373 14 C 5.086953 6.485828 7.463847 7.338261 6.209691 15 C 4.273098 5.702982 6.512760 6.205534 4.995111 16 H 4.924265 6.334027 6.973036 6.451705 5.142174 17 H 6.150161 7.557798 8.503684 8.305066 7.121060 18 H 5.849457 7.067944 8.274653 8.499173 7.587960 19 H 4.084814 5.035431 6.356139 6.898756 6.301214 20 C 3.837572 4.996686 5.188626 4.316761 2.949107 21 O 4.575875 5.606801 5.604683 4.556022 3.238397 22 H 4.473190 5.655048 5.891035 5.049957 3.729355 23 H 3.449241 3.897159 3.414766 2.130428 1.083962 24 H 3.903908 3.394863 2.174410 1.086558 2.129302 25 H 3.423675 2.134205 1.086440 2.177029 3.405916 26 H 2.168111 1.087362 2.139155 3.413713 3.900786 6 7 8 9 10 6 C 0.000000 7 C 1.414434 0.000000 8 C 2.459308 1.413644 0.000000 9 C 2.849305 2.467759 1.443442 0.000000 10 C 2.455888 2.821133 2.451164 1.398572 0.000000 11 H 3.440664 3.909335 3.436739 2.148890 1.088202 12 C 4.278253 3.765623 2.476621 1.429162 2.469621 13 C 5.106291 4.251776 2.838517 2.436122 3.717673 14 C 4.900090 3.742922 2.440930 2.818788 4.217223 15 C 3.784460 2.494975 1.431483 2.463850 3.741440 16 H 4.144095 2.736378 2.180711 3.451033 4.624430 17 H 5.869412 4.623337 3.424938 3.905216 5.303700 18 H 6.168709 5.338055 3.924724 3.423893 4.601721 19 H 4.900525 4.631487 3.453893 2.167829 2.690078 20 C 2.521756 1.497269 2.500607 3.825325 4.309151 21 O 3.190359 2.412361 3.455118 4.761202 5.177292 22 H 3.271149 2.203818 2.830092 4.168324 4.799654 23 H 2.175329 2.737230 4.143643 4.926413 4.623746 24 H 3.423022 4.626727 5.868721 6.152041 5.301762 25 H 3.925656 5.339718 6.163994 5.848141 4.597885 26 H 3.456372 4.630193 4.891973 4.080074 2.684424 11 12 13 14 15 11 H 0.000000 12 C 2.690803 0.000000 13 C 4.054593 1.369415 0.000000 14 C 4.847865 2.419654 1.423660 0.000000 15 C 4.610348 2.810193 2.429495 1.371268 0.000000 16 H 5.568181 3.895742 3.411337 2.127210 1.086065 17 H 5.915793 3.395813 2.174433 1.086511 2.131335 18 H 4.755503 2.135115 1.086352 2.175963 3.404284 19 H 2.451962 1.087368 2.139247 3.413448 3.897509 20 C 5.396342 4.974357 5.154607 4.274631 2.905370 21 O 6.257261 5.904288 6.040664 5.086648 3.739566 22 H 5.856848 5.162730 5.172679 4.181561 2.902530 23 H 5.566443 6.334775 6.972620 6.450239 5.137836 24 H 5.911000 7.559408 8.505220 8.306013 7.118349 25 H 4.747944 7.067261 8.274192 8.497898 7.582125 26 H 2.442545 5.032308 6.353428 6.894963 6.292330 16 17 18 19 20 16 H 0.000000 17 H 2.445856 0.000000 18 H 4.294563 2.494387 0.000000 19 H 4.982990 4.302522 2.472795 0.000000 20 C 2.547925 4.901800 6.209369 5.937040 0.000000 21 O 3.198648 5.610437 7.076121 6.863887 1.214864 22 H 2.402108 4.679028 6.174408 6.158639 1.113163 23 H 5.053423 7.256912 8.058049 7.041996 2.595073 24 H 7.260000 9.239442 9.550490 7.985023 4.949772 25 H 8.058487 9.548718 9.196791 7.151268 6.244892 26 H 7.039022 7.981147 7.149275 4.894307 5.953670 21 22 23 24 25 21 O 0.000000 22 H 2.015649 0.000000 23 H 2.583195 3.363157 0.000000 24 H 5.005029 5.657720 2.450898 0.000000 25 H 6.611161 6.935115 4.298802 2.494568 0.000000 26 H 6.612837 6.568610 4.984486 4.302378 2.472973 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9547137 0.4464122 0.3066257 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3823817560 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.003049 -0.002063 -0.004267 Rot= 1.000000 0.000217 -0.000655 0.000682 Ang= 0.11 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) = -652.837923981 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209317 -0.000230457 0.000182475 2 6 0.000038125 -0.000024237 -0.000029063 3 6 -0.000029403 0.000079372 0.000030137 4 6 0.000337848 -0.000046171 -0.000048821 5 6 -0.000339374 -0.000062982 -0.000089024 6 6 0.000640402 -0.004958683 -0.000345890 7 6 -0.000812452 0.011271954 0.006227310 8 6 0.000804464 -0.000754749 -0.000821017 9 6 0.000142680 -0.000157118 -0.000068478 10 6 -0.000232041 0.000204305 0.000169829 11 1 0.000005240 0.000006676 -0.000002058 12 6 0.000060810 0.000002801 -0.000054644 13 6 -0.000014914 0.000039004 -0.000044849 14 6 0.000004480 -0.000013611 -0.000053742 15 6 0.000055399 0.000017279 -0.000144572 16 1 -0.000026132 -0.000053773 0.000023870 17 1 0.000004964 0.000000902 -0.000000271 18 1 -0.000007810 0.000000242 0.000003059 19 1 0.000027630 -0.000029305 0.000025890 20 6 -0.006592027 -0.011493414 -0.014595996 21 8 0.003784167 0.004307923 0.007207440 22 1 0.001606113 0.001928870 0.002656923 23 1 0.000303613 0.000013518 -0.000222406 24 1 0.000003967 -0.000005421 0.000008820 25 1 0.000024501 0.000002954 -0.000010191 26 1 0.000000433 -0.000045881 -0.000004729 ------------------------------------------------------------------- Cartesian Forces: Max 0.014595996 RMS 0.002954868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009724502 RMS 0.001180618 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01098 0.01487 0.01604 0.01700 0.01800 Eigenvalues --- 0.01856 0.01919 0.01945 0.01957 0.02001 Eigenvalues --- 0.02073 0.02103 0.02116 0.02163 0.02178 Eigenvalues --- 0.02206 0.02219 0.02278 0.02461 0.02556 Eigenvalues --- 0.02772 0.04564 0.13934 0.15227 0.15438 Eigenvalues --- 0.15971 0.15994 0.15999 0.16003 0.16005 Eigenvalues --- 0.16049 0.16253 0.19168 0.21276 0.21752 Eigenvalues --- 0.22052 0.22542 0.22691 0.23143 0.23764 Eigenvalues --- 0.24660 0.26350 0.28081 0.32368 0.33217 Eigenvalues --- 0.34996 0.35122 0.35128 0.35180 0.35203 Eigenvalues --- 0.35230 0.35265 0.35465 0.35941 0.36487 Eigenvalues --- 0.36895 0.38842 0.39054 0.40230 0.40417 Eigenvalues --- 0.41590 0.41730 0.44754 0.45659 0.48188 Eigenvalues --- 0.48625 0.49180 0.50247 0.50568 0.50918 Eigenvalues --- 0.850231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.97377638D-04 EMin= 1.09843769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01627753 RMS(Int)= 0.00073576 Iteration 2 RMS(Cart)= 0.00073461 RMS(Int)= 0.00015889 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00015889 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70236 0.00004 0.00000 0.00028 0.00028 2.70263 R2 2.73198 -0.00039 0.00000 -0.00044 -0.00044 2.73154 R3 2.64161 0.00045 0.00000 0.00122 0.00120 2.64281 R4 2.58593 0.00026 0.00000 0.00037 0.00037 2.58630 R5 2.05482 -0.00000 0.00000 0.00001 0.00001 2.05482 R6 2.69175 0.00021 0.00000 0.00066 0.00066 2.69241 R7 2.05307 -0.00001 0.00000 -0.00000 -0.00000 2.05307 R8 2.58961 -0.00009 0.00000 -0.00046 -0.00046 2.58914 R9 2.05330 0.00001 0.00000 -0.00001 -0.00001 2.05328 R10 2.70659 -0.00018 0.00000 0.00010 0.00010 2.70669 R11 2.04839 0.00037 0.00000 0.00108 0.00108 2.04947 R12 2.67289 -0.00114 0.00000 -0.00428 -0.00426 2.66863 R13 2.67140 -0.00069 0.00000 -0.00460 -0.00459 2.66681 R14 2.82943 0.00074 0.00000 0.00617 0.00617 2.83560 R15 2.72771 0.00002 0.00000 -0.00007 -0.00006 2.72765 R16 2.70511 0.00008 0.00000 0.00002 0.00003 2.70514 R17 2.64292 0.00068 0.00000 0.00129 0.00127 2.64419 R18 2.70072 -0.00000 0.00000 0.00020 0.00020 2.70092 R19 2.05640 -0.00001 0.00000 -0.00013 -0.00013 2.05627 R20 2.58782 0.00014 0.00000 0.00033 0.00033 2.58815 R21 2.05483 -0.00001 0.00000 -0.00004 -0.00004 2.05479 R22 2.69033 0.00008 0.00000 0.00069 0.00069 2.69101 R23 2.05291 0.00001 0.00000 0.00005 0.00005 2.05296 R24 2.59132 0.00000 0.00000 -0.00034 -0.00034 2.59098 R25 2.05321 0.00000 0.00000 -0.00004 -0.00004 2.05317 R26 2.05236 -0.00003 0.00000 0.00052 0.00052 2.05289 R27 2.29576 -0.00052 0.00000 -0.00249 -0.00249 2.29327 R28 2.10357 0.00009 0.00000 0.00178 0.00178 2.10535 A1 2.07902 -0.00025 0.00000 -0.00195 -0.00195 2.07707 A2 2.11933 0.00062 0.00000 0.00239 0.00238 2.12172 A3 2.08481 -0.00037 0.00000 -0.00043 -0.00043 2.08438 A4 2.11153 -0.00004 0.00000 0.00030 0.00030 2.11183 A5 2.06436 0.00001 0.00000 -0.00009 -0.00009 2.06427 A6 2.10729 0.00002 0.00000 -0.00020 -0.00020 2.10708 A7 2.09495 0.00010 0.00000 0.00108 0.00108 2.09602 A8 2.10031 -0.00002 0.00000 -0.00039 -0.00039 2.09992 A9 2.08792 -0.00007 0.00000 -0.00069 -0.00069 2.08724 A10 2.11047 -0.00021 0.00000 -0.00127 -0.00127 2.10920 A11 2.08354 0.00010 0.00000 0.00039 0.00039 2.08392 A12 2.08915 0.00011 0.00000 0.00089 0.00089 2.09004 A13 2.11136 -0.00006 0.00000 -0.00028 -0.00028 2.11108 A14 2.09457 0.00008 0.00000 -0.00042 -0.00042 2.09415 A15 2.07707 -0.00002 0.00000 0.00073 0.00073 2.07780 A16 2.05902 0.00046 0.00000 0.00213 0.00212 2.06114 A17 2.07883 0.00002 0.00000 -0.00182 -0.00180 2.07703 A18 2.14533 -0.00047 0.00000 -0.00030 -0.00032 2.14501 A19 2.10880 0.00113 0.00000 0.00533 0.00526 2.11406 A20 2.09413 -0.00032 0.00000 -0.00123 -0.00137 2.09276 A21 2.06631 -0.00048 0.00000 0.00032 0.00018 2.06649 A22 2.08520 -0.00076 0.00000 -0.00238 -0.00237 2.08283 A23 2.13885 0.00047 0.00000 -0.00024 -0.00027 2.13858 A24 2.05888 0.00029 0.00000 0.00275 0.00274 2.06162 A25 2.08013 0.00009 0.00000 0.00010 0.00009 2.08022 A26 2.07899 -0.00024 0.00000 -0.00224 -0.00224 2.07675 A27 2.12404 0.00015 0.00000 0.00216 0.00215 2.12619 A28 2.12809 -0.00008 0.00000 -0.00048 -0.00050 2.12759 A29 2.07743 0.00004 0.00000 0.00026 0.00027 2.07769 A30 2.07764 0.00004 0.00000 0.00024 0.00025 2.07789 A31 2.11212 0.00007 0.00000 0.00022 0.00022 2.11234 A32 2.06513 -0.00007 0.00000 -0.00018 -0.00018 2.06495 A33 2.10593 0.00000 0.00000 -0.00004 -0.00004 2.10589 A34 2.09530 0.00006 0.00000 0.00120 0.00120 2.09649 A35 2.10046 -0.00004 0.00000 -0.00061 -0.00061 2.09985 A36 2.08741 -0.00003 0.00000 -0.00059 -0.00059 2.08682 A37 2.10717 -0.00005 0.00000 -0.00094 -0.00093 2.10624 A38 2.08473 0.00003 0.00000 0.00019 0.00019 2.08491 A39 2.09122 0.00002 0.00000 0.00076 0.00076 2.09198 A40 2.11382 -0.00013 0.00000 -0.00098 -0.00098 2.11284 A41 2.08408 0.00006 0.00000 -0.00119 -0.00119 2.08288 A42 2.08505 0.00007 0.00000 0.00220 0.00220 2.08725 A43 2.18675 0.00091 0.00000 0.00143 0.00035 2.18710 A44 1.99627 0.00047 0.00000 0.00386 0.00278 1.99905 A45 2.09246 0.00002 0.00000 0.00470 0.00362 2.09608 D1 -0.00052 -0.00005 0.00000 0.00036 0.00036 -0.00016 D2 3.13943 0.00002 0.00000 0.00055 0.00055 3.13998 D3 -3.13415 -0.00016 0.00000 -0.00080 -0.00079 -3.13494 D4 0.00581 -0.00009 0.00000 -0.00061 -0.00060 0.00520 D5 0.00593 0.00011 0.00000 0.00022 0.00022 0.00615 D6 -3.13516 0.00017 0.00000 0.00138 0.00137 -3.13378 D7 3.13972 0.00022 0.00000 0.00136 0.00135 3.14107 D8 -0.00137 0.00028 0.00000 0.00252 0.00251 0.00114 D9 3.12589 0.00045 0.00000 0.00467 0.00466 3.13055 D10 -0.00654 0.00007 0.00000 0.00134 0.00134 -0.00520 D11 -0.00771 0.00034 0.00000 0.00352 0.00351 -0.00420 D12 -3.14014 -0.00004 0.00000 0.00019 0.00019 -3.13995 D13 -0.00349 -0.00004 0.00000 -0.00107 -0.00107 -0.00456 D14 3.14126 0.00002 0.00000 -0.00112 -0.00112 3.14013 D15 3.13978 -0.00011 0.00000 -0.00126 -0.00126 3.13852 D16 0.00134 -0.00005 0.00000 -0.00132 -0.00131 0.00003 D17 0.00194 0.00007 0.00000 0.00123 0.00123 0.00317 D18 -3.13167 0.00003 0.00000 0.00014 0.00014 -3.13153 D19 3.14040 0.00001 0.00000 0.00128 0.00128 -3.14151 D20 0.00679 -0.00003 0.00000 0.00020 0.00020 0.00698 D21 0.00374 -0.00001 0.00000 -0.00065 -0.00065 0.00309 D22 -3.11654 -0.00008 0.00000 -0.00239 -0.00239 -3.11892 D23 3.13733 0.00003 0.00000 0.00043 0.00043 3.13776 D24 0.01705 -0.00004 0.00000 -0.00130 -0.00130 0.01575 D25 -0.00757 -0.00008 0.00000 -0.00007 -0.00007 -0.00764 D26 3.13350 -0.00015 0.00000 -0.00128 -0.00127 3.13223 D27 3.11292 -0.00001 0.00000 0.00164 0.00164 3.11455 D28 -0.02920 -0.00007 0.00000 0.00043 0.00043 -0.02877 D29 0.02406 -0.00090 0.00000 -0.00994 -0.00996 0.01410 D30 2.98412 0.00122 0.00000 0.01857 0.01858 3.00270 D31 -3.11700 -0.00084 0.00000 -0.00872 -0.00875 -3.12575 D32 -0.15694 0.00128 0.00000 0.01979 0.01979 -0.13715 D33 -0.03730 0.00094 0.00000 0.01143 0.01145 -0.02586 D34 3.12927 0.00083 0.00000 0.00537 0.00540 3.13467 D35 -3.00019 -0.00116 0.00000 -0.01648 -0.01651 -3.01670 D36 0.16638 -0.00127 0.00000 -0.02254 -0.02256 0.14382 D37 1.25663 -0.00972 0.00000 0.00000 0.00000 1.25664 D38 -2.01900 0.00238 0.00000 0.08684 0.08689 -1.93212 D39 -2.06212 -0.00749 0.00000 0.02835 0.02831 -2.03381 D40 0.94543 0.00461 0.00000 0.11519 0.11519 1.06062 D41 0.02786 -0.00034 0.00000 -0.00545 -0.00544 0.02242 D42 -3.12159 -0.00022 0.00000 -0.00442 -0.00442 -3.12600 D43 -3.13757 -0.00023 0.00000 0.00029 0.00030 -3.13727 D44 -0.00383 -0.00011 0.00000 0.00132 0.00132 -0.00251 D45 3.13008 0.00018 0.00000 0.00448 0.00448 3.13457 D46 0.01219 0.00013 0.00000 0.00292 0.00292 0.01511 D47 0.01311 0.00009 0.00000 -0.00142 -0.00142 0.01169 D48 -3.10478 0.00004 0.00000 -0.00298 -0.00299 -3.10777 D49 -0.00550 -0.00031 0.00000 -0.00208 -0.00207 -0.00757 D50 3.12693 0.00007 0.00000 0.00126 0.00126 3.12818 D51 -3.13903 -0.00044 0.00000 -0.00311 -0.00310 3.14106 D52 -0.00660 -0.00006 0.00000 0.00022 0.00022 -0.00638 D53 -0.00658 0.00006 0.00000 -0.00093 -0.00093 -0.00751 D54 3.13431 -0.00001 0.00000 -0.00016 -0.00016 3.13415 D55 3.12695 0.00018 0.00000 0.00011 0.00011 3.12706 D56 -0.01534 0.00011 0.00000 0.00088 0.00088 -0.01446 D57 0.00802 0.00003 0.00000 0.00057 0.00057 0.00859 D58 -3.14092 -0.00002 0.00000 0.00107 0.00107 -3.13984 D59 -3.13286 0.00010 0.00000 -0.00022 -0.00022 -3.13308 D60 0.00139 0.00005 0.00000 0.00028 0.00028 0.00168 D61 0.00133 -0.00006 0.00000 -0.00063 -0.00063 0.00070 D62 3.13076 -0.00003 0.00000 0.00084 0.00084 3.13160 D63 -3.13297 -0.00000 0.00000 -0.00113 -0.00113 -3.13411 D64 -0.00354 0.00002 0.00000 0.00034 0.00034 -0.00320 D65 -0.01209 0.00000 0.00000 0.00110 0.00110 -0.01099 D66 3.10579 0.00005 0.00000 0.00262 0.00262 3.10841 D67 -3.14147 -0.00003 0.00000 -0.00037 -0.00037 3.14134 D68 -0.02359 0.00002 0.00000 0.00115 0.00115 -0.02245 Item Value Threshold Converged? Maximum Force 0.003651 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.125849 0.001800 NO RMS Displacement 0.016424 0.001200 NO Predicted change in Energy=-3.572477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027747 -0.005914 0.012875 2 6 0 0.008110 0.032902 1.442070 3 6 0 1.198372 0.071982 2.116493 4 6 0 2.427845 0.068879 1.396540 5 6 0 2.439918 0.030764 0.027008 6 6 0 1.218225 -0.003233 -0.719882 7 6 0 1.182609 -0.031923 -2.131319 8 6 0 -0.043447 -0.045885 -2.829981 9 6 0 -1.280730 -0.063072 -2.086837 10 6 0 -1.237251 -0.038123 -0.688488 11 1 0 -2.171520 -0.038395 -0.130660 12 6 0 -2.517818 -0.096628 -2.801880 13 6 0 -2.541765 -0.103680 -4.171243 14 6 0 -1.322858 -0.088003 -4.907355 15 6 0 -0.114645 -0.066574 -4.259556 16 1 0 0.804630 -0.086193 -4.838074 17 1 0 -1.354255 -0.103245 -5.993285 18 1 0 -3.488824 -0.127653 -4.702962 19 1 0 -3.443062 -0.116435 -2.231041 20 6 0 2.448903 0.150148 -2.915506 21 8 0 3.341595 -0.666932 -3.005936 22 1 0 2.510772 1.109774 -3.478109 23 1 0 3.383989 0.007623 -0.506289 24 1 0 3.366371 0.090633 1.943613 25 1 0 1.212653 0.102617 3.202407 26 1 0 -0.936182 0.031985 1.981211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430172 0.000000 3 C 2.436113 1.368612 0.000000 4 C 2.819584 2.420431 1.424762 0.000000 5 C 2.467978 2.813555 2.430861 1.370115 0.000000 6 C 1.445471 2.477846 2.837442 2.438775 1.432318 7 C 2.462358 3.762016 4.249113 3.742534 2.498626 8 C 2.843180 4.273088 5.101334 4.897339 3.786206 9 C 2.445817 3.758125 4.881820 5.089680 4.280229 10 C 1.398516 2.468856 3.716491 4.218023 3.746765 11 H 2.148818 2.688745 4.051920 4.847474 4.614650 12 C 3.759192 4.940466 6.166757 6.489507 5.709464 13 C 4.882283 6.166831 7.318136 7.465052 6.516176 14 C 5.088488 6.488551 7.464358 7.336993 6.206490 15 C 4.273745 5.703815 6.511314 6.202743 4.990981 16 H 4.922500 6.331575 6.967500 6.444322 5.133894 17 H 6.151671 7.560363 8.503830 8.303217 7.117418 18 H 5.850896 7.072181 8.277356 8.499971 7.586019 19 H 4.088001 5.042285 6.362348 6.903712 6.303167 20 C 3.838433 4.995967 5.185649 4.312863 2.944949 21 O 4.571940 5.602379 5.601668 4.556111 3.240147 22 H 4.458229 5.624156 5.839433 4.985232 3.668123 23 H 3.451037 3.897859 3.414682 2.130428 1.084533 24 H 3.906035 3.395997 2.174961 1.086552 2.129618 25 H 3.423958 2.134144 1.086440 2.176921 3.405070 26 H 2.168188 1.087364 2.139211 3.414657 3.900892 6 7 8 9 10 6 C 0.000000 7 C 1.412178 0.000000 8 C 2.458892 1.411218 0.000000 9 C 2.849021 2.463937 1.443408 0.000000 10 C 2.455924 2.817361 2.451778 1.399247 0.000000 11 H 3.440754 3.905491 3.437308 2.149592 1.088132 12 C 4.278020 3.761250 2.475051 1.429266 2.471780 13 C 5.104851 4.247046 2.836181 2.436516 3.719628 14 C 4.898899 3.739904 2.440113 2.820943 4.220029 15 C 3.782835 2.492681 1.431497 2.465862 3.743471 16 H 4.139740 2.733557 2.180206 3.452328 4.625003 17 H 5.868257 4.621206 3.424618 3.907347 5.306486 18 H 6.167391 5.333366 3.922419 3.424027 4.603650 19 H 4.901430 4.627518 3.452693 2.167793 2.692807 20 C 2.521678 1.500533 2.501510 3.826528 4.310775 21 O 3.189865 2.414418 3.446037 4.751345 5.170280 22 H 3.243035 2.209373 2.877438 4.205555 4.811166 23 H 2.176298 2.736486 4.141222 4.925721 4.625056 24 H 3.423091 4.624815 5.867937 6.153348 5.304514 25 H 3.923721 5.335508 6.163566 5.849830 4.600098 26 H 3.455230 4.626691 4.893935 4.083719 2.687536 11 12 13 14 15 11 H 0.000000 12 C 2.694203 0.000000 13 C 4.058036 1.369591 0.000000 14 C 4.851752 2.420956 1.424023 0.000000 15 C 4.612950 2.810866 2.429010 1.371088 0.000000 16 H 5.569515 3.896776 3.412233 2.128617 1.086340 17 H 5.919671 3.396909 2.174861 1.086491 2.131618 18 H 4.759118 2.134930 1.086379 2.175950 3.403737 19 H 2.456525 1.087348 2.139364 3.414488 3.898169 20 C 5.398076 4.974146 5.152482 4.272044 2.902622 21 O 6.249537 5.890638 6.024046 5.070274 3.725263 22 H 5.869205 5.215306 5.242236 4.263113 2.981152 23 H 5.568383 6.333398 6.968417 6.444604 5.131564 24 H 5.915023 7.561643 8.505016 8.304007 7.114878 25 H 4.752036 7.071603 8.277012 8.499023 7.580979 26 H 2.447654 5.039451 6.359952 6.900453 6.295380 16 17 18 19 20 16 H 0.000000 17 H 2.448589 0.000000 18 H 4.295780 2.494377 0.000000 19 H 4.984017 4.303227 2.472369 0.000000 20 C 2.540819 4.899076 6.207155 5.937576 0.000000 21 O 3.182795 5.594016 7.058707 6.850919 1.213547 22 H 2.488125 4.768224 6.247131 6.205394 1.114106 23 H 5.042445 7.250543 8.053938 7.042641 2.588247 24 H 7.251556 9.236680 9.550827 7.989931 4.945334 25 H 8.053041 9.549458 9.200639 7.158634 6.241749 26 H 7.038966 7.986592 7.156789 4.904033 5.954041 21 22 23 24 25 21 O 0.000000 22 H 2.017399 0.000000 23 H 2.589412 3.287697 0.000000 24 H 5.007250 5.582630 2.451371 0.000000 25 H 6.608186 6.879591 4.298622 2.494636 0.000000 26 H 6.607534 6.545784 4.985191 4.303118 2.472611 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9562782 0.4463074 0.3068897 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4929905523 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002844 0.003303 -0.003415 Rot= 0.999999 0.000812 -0.000404 0.001004 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.838296386 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027894 -0.000054150 0.000160954 2 6 -0.000027350 0.000027786 -0.000109826 3 6 0.000022499 0.000019615 0.000012602 4 6 -0.000010733 0.000039751 0.000060230 5 6 -0.000027025 -0.000005363 -0.000062501 6 6 0.000802802 -0.004260327 0.000089122 7 6 0.000524658 0.007811307 0.002093259 8 6 -0.000076051 -0.000238664 -0.000328996 9 6 -0.000072914 -0.000055022 0.000032599 10 6 0.000033097 -0.000015000 -0.000115475 11 1 -0.000016632 -0.000002165 0.000009313 12 6 0.000011417 0.000083420 0.000017765 13 6 -0.000032459 -0.000012645 0.000049199 14 6 0.000063172 0.000040752 0.000054799 15 6 -0.000129678 0.000013352 -0.000035900 16 1 -0.000037716 -0.000014830 -0.000002951 17 1 0.000000017 -0.000016439 0.000000801 18 1 -0.000002062 -0.000030402 0.000008354 19 1 -0.000033759 -0.000007683 -0.000014938 20 6 -0.003522167 -0.005125856 -0.006662173 21 8 0.002525116 0.002019819 0.004387932 22 1 0.000075038 -0.000122918 0.000344858 23 1 -0.000025526 -0.000035137 -0.000015800 24 1 -0.000017229 -0.000007976 0.000002654 25 1 -0.000008306 -0.000043282 0.000003742 26 1 0.000009685 -0.000007941 0.000020377 ------------------------------------------------------------------- Cartesian Forces: Max 0.007811307 RMS 0.001591997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005892837 RMS 0.000658940 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.72D-04 DEPred=-3.57D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 9.6679D-01 4.6344D-01 Trust test= 1.04D+00 RLast= 1.54D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01061 0.01476 0.01584 0.01700 0.01798 Eigenvalues --- 0.01854 0.01919 0.01945 0.01956 0.02002 Eigenvalues --- 0.02073 0.02103 0.02116 0.02163 0.02178 Eigenvalues --- 0.02204 0.02217 0.02278 0.02458 0.02543 Eigenvalues --- 0.02780 0.04530 0.13934 0.15224 0.15438 Eigenvalues --- 0.15971 0.15995 0.16000 0.16003 0.16005 Eigenvalues --- 0.16050 0.16254 0.19183 0.21284 0.21789 Eigenvalues --- 0.22052 0.22555 0.22695 0.23188 0.23764 Eigenvalues --- 0.24660 0.26364 0.28083 0.32447 0.33222 Eigenvalues --- 0.34996 0.35122 0.35129 0.35180 0.35203 Eigenvalues --- 0.35230 0.35265 0.35469 0.35942 0.36492 Eigenvalues --- 0.36906 0.38851 0.39054 0.40239 0.40438 Eigenvalues --- 0.41589 0.41730 0.44762 0.45659 0.48222 Eigenvalues --- 0.48628 0.49251 0.50246 0.50538 0.50989 Eigenvalues --- 0.850411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.64062852D-06 EMin= 1.06145293D-02 Quartic linear search produced a step of 0.08253. Iteration 1 RMS(Cart)= 0.00319964 RMS(Int)= 0.00001882 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00001431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001431 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70263 -0.00008 0.00002 -0.00026 -0.00024 2.70240 R2 2.73154 0.00004 -0.00004 0.00017 0.00013 2.73168 R3 2.64281 0.00005 0.00010 -0.00003 0.00007 2.64288 R4 2.58630 0.00001 0.00003 0.00000 0.00003 2.58633 R5 2.05482 0.00000 0.00000 0.00001 0.00001 2.05483 R6 2.69241 -0.00001 0.00005 -0.00009 -0.00004 2.69237 R7 2.05307 0.00000 -0.00000 0.00000 0.00000 2.05308 R8 2.58914 0.00007 -0.00004 0.00016 0.00012 2.58926 R9 2.05328 -0.00001 -0.00000 -0.00004 -0.00004 2.05324 R10 2.70669 -0.00007 0.00001 -0.00014 -0.00013 2.70656 R11 2.04947 -0.00001 0.00009 -0.00010 -0.00001 2.04946 R12 2.66863 0.00001 -0.00035 0.00029 -0.00006 2.66857 R13 2.66681 0.00037 -0.00038 0.00081 0.00044 2.66725 R14 2.83560 -0.00016 0.00051 -0.00066 -0.00015 2.83545 R15 2.72765 0.00011 -0.00001 0.00039 0.00039 2.72804 R16 2.70514 0.00001 0.00000 -0.00006 -0.00006 2.70508 R17 2.64419 -0.00002 0.00011 -0.00032 -0.00021 2.64398 R18 2.70092 -0.00002 0.00002 -0.00002 -0.00000 2.70092 R19 2.05627 0.00002 -0.00001 0.00006 0.00005 2.05632 R20 2.58815 -0.00008 0.00003 -0.00019 -0.00016 2.58799 R21 2.05479 0.00002 -0.00000 0.00006 0.00006 2.05485 R22 2.69101 0.00002 0.00006 0.00006 0.00012 2.69113 R23 2.05296 -0.00000 0.00000 -0.00001 -0.00001 2.05295 R24 2.59098 -0.00004 -0.00003 -0.00012 -0.00015 2.59083 R25 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R26 2.05289 -0.00003 0.00004 -0.00002 0.00002 2.05291 R27 2.29327 0.00017 -0.00021 0.00029 0.00009 2.29336 R28 2.10535 -0.00028 0.00015 -0.00089 -0.00075 2.10461 A1 2.07707 0.00001 -0.00016 0.00023 0.00007 2.07714 A2 2.12172 -0.00000 0.00020 -0.00018 0.00001 2.12173 A3 2.08438 -0.00001 -0.00004 -0.00004 -0.00008 2.08430 A4 2.11183 0.00000 0.00002 -0.00003 -0.00000 2.11183 A5 2.06427 0.00002 -0.00001 0.00015 0.00014 2.06441 A6 2.10708 -0.00002 -0.00002 -0.00012 -0.00014 2.10695 A7 2.09602 -0.00000 0.00009 -0.00009 -0.00001 2.09602 A8 2.09992 -0.00001 -0.00003 -0.00003 -0.00007 2.09985 A9 2.08724 0.00001 -0.00006 0.00013 0.00007 2.08731 A10 2.10920 -0.00000 -0.00011 0.00010 -0.00000 2.10919 A11 2.08392 -0.00001 0.00003 -0.00007 -0.00004 2.08388 A12 2.09004 0.00001 0.00007 -0.00003 0.00004 2.09008 A13 2.11108 -0.00002 -0.00002 0.00001 -0.00001 2.11107 A14 2.09415 0.00004 -0.00003 0.00000 -0.00003 2.09411 A15 2.07780 -0.00002 0.00006 -0.00003 0.00003 2.07783 A16 2.06114 0.00001 0.00017 -0.00022 -0.00004 2.06110 A17 2.07703 -0.00010 -0.00015 -0.00005 -0.00019 2.07685 A18 2.14501 0.00009 -0.00003 0.00026 0.00023 2.14524 A19 2.11406 0.00019 0.00043 0.00007 0.00049 2.11454 A20 2.09276 -0.00012 -0.00011 -0.00017 -0.00032 2.09244 A21 2.06649 0.00014 0.00001 0.00107 0.00105 2.06754 A22 2.08283 -0.00023 -0.00020 -0.00035 -0.00054 2.08229 A23 2.13858 0.00031 -0.00002 0.00087 0.00084 2.13943 A24 2.06162 -0.00008 0.00023 -0.00050 -0.00028 2.06134 A25 2.08022 0.00003 0.00001 0.00013 0.00014 2.08036 A26 2.07675 0.00006 -0.00018 0.00040 0.00021 2.07697 A27 2.12619 -0.00009 0.00018 -0.00053 -0.00035 2.12584 A28 2.12759 0.00012 -0.00004 0.00028 0.00023 2.12782 A29 2.07769 -0.00006 0.00002 -0.00011 -0.00008 2.07761 A30 2.07789 -0.00006 0.00002 -0.00017 -0.00015 2.07774 A31 2.11234 -0.00002 0.00002 -0.00010 -0.00008 2.11226 A32 2.06495 0.00004 -0.00001 0.00017 0.00015 2.06511 A33 2.10589 -0.00002 -0.00000 -0.00007 -0.00007 2.10582 A34 2.09649 -0.00001 0.00010 -0.00019 -0.00009 2.09640 A35 2.09985 -0.00000 -0.00005 0.00006 0.00001 2.09986 A36 2.08682 0.00001 -0.00005 0.00013 0.00008 2.08690 A37 2.10624 0.00005 -0.00008 0.00027 0.00020 2.10643 A38 2.08491 -0.00002 0.00002 -0.00004 -0.00002 2.08489 A39 2.09198 -0.00002 0.00006 -0.00024 -0.00018 2.09181 A40 2.11284 0.00000 -0.00008 0.00013 0.00005 2.11289 A41 2.08288 0.00002 -0.00010 0.00013 0.00003 2.08291 A42 2.08725 -0.00002 0.00018 -0.00026 -0.00007 2.08717 A43 2.18710 0.00006 0.00003 -0.00075 -0.00082 2.18628 A44 1.99905 0.00006 0.00023 0.00056 0.00069 1.99974 A45 2.09608 0.00010 0.00030 0.00015 0.00036 2.09644 D1 -0.00016 -0.00005 0.00003 -0.00004 -0.00001 -0.00017 D2 3.13998 0.00001 0.00005 0.00054 0.00058 3.14056 D3 -3.13494 -0.00016 -0.00007 -0.00094 -0.00100 -3.13594 D4 0.00520 -0.00009 -0.00005 -0.00036 -0.00041 0.00479 D5 0.00615 0.00008 0.00002 -0.00007 -0.00005 0.00610 D6 -3.13378 0.00014 0.00011 -0.00026 -0.00015 -3.13393 D7 3.14107 0.00019 0.00011 0.00082 0.00093 -3.14119 D8 0.00114 0.00025 0.00021 0.00062 0.00083 0.00196 D9 3.13055 0.00031 0.00038 0.00095 0.00134 3.13189 D10 -0.00520 0.00006 0.00011 0.00059 0.00070 -0.00450 D11 -0.00420 0.00020 0.00029 0.00005 0.00034 -0.00386 D12 -3.13995 -0.00005 0.00002 -0.00032 -0.00030 -3.14025 D13 -0.00456 0.00000 -0.00009 0.00023 0.00014 -0.00442 D14 3.14013 0.00005 -0.00009 0.00110 0.00101 3.14114 D15 3.13852 -0.00007 -0.00010 -0.00037 -0.00047 3.13805 D16 0.00003 -0.00002 -0.00011 0.00051 0.00040 0.00043 D17 0.00317 0.00003 0.00010 -0.00031 -0.00021 0.00295 D18 -3.13153 0.00002 0.00001 0.00037 0.00038 -3.13115 D19 -3.14151 -0.00002 0.00011 -0.00119 -0.00108 3.14060 D20 0.00698 -0.00003 0.00002 -0.00050 -0.00049 0.00650 D21 0.00309 0.00000 -0.00005 0.00021 0.00016 0.00324 D22 -3.11892 -0.00003 -0.00020 0.00093 0.00073 -3.11819 D23 3.13776 0.00001 0.00004 -0.00048 -0.00044 3.13732 D24 0.01575 -0.00002 -0.00011 0.00024 0.00013 0.01588 D25 -0.00764 -0.00006 -0.00001 -0.00002 -0.00002 -0.00766 D26 3.13223 -0.00012 -0.00011 0.00018 0.00008 3.13231 D27 3.11455 -0.00003 0.00014 -0.00073 -0.00059 3.11396 D28 -0.02877 -0.00009 0.00004 -0.00053 -0.00049 -0.02926 D29 0.01410 -0.00071 -0.00082 -0.00163 -0.00245 0.01165 D30 3.00270 0.00093 0.00153 0.00586 0.00739 3.01009 D31 -3.12575 -0.00064 -0.00072 -0.00183 -0.00256 -3.12831 D32 -0.13715 0.00099 0.00163 0.00565 0.00728 -0.12987 D33 -0.02586 0.00072 0.00094 0.00194 0.00289 -0.02297 D34 3.13467 0.00062 0.00045 0.00103 0.00148 3.13614 D35 -3.01670 -0.00087 -0.00136 -0.00533 -0.00670 -3.02340 D36 0.14382 -0.00097 -0.00186 -0.00624 -0.00811 0.13571 D37 1.25664 -0.00589 0.00000 0.00000 0.00000 1.25664 D38 -1.93212 -0.00056 0.00717 -0.00098 0.00620 -1.92592 D39 -2.03381 -0.00430 0.00234 0.00720 0.00953 -2.02428 D40 1.06062 0.00104 0.00951 0.00622 0.01573 1.07635 D41 0.02242 -0.00027 -0.00045 -0.00124 -0.00169 0.02074 D42 -3.12600 -0.00017 -0.00036 -0.00111 -0.00147 -3.12747 D43 -3.13727 -0.00017 0.00002 -0.00035 -0.00033 -3.13759 D44 -0.00251 -0.00007 0.00011 -0.00022 -0.00011 -0.00262 D45 3.13457 0.00013 0.00037 0.00043 0.00080 3.13537 D46 0.01511 0.00010 0.00024 0.00061 0.00085 0.01596 D47 0.01169 0.00004 -0.00012 -0.00047 -0.00059 0.01110 D48 -3.10777 0.00001 -0.00025 -0.00029 -0.00054 -3.10831 D49 -0.00757 -0.00020 -0.00017 0.00026 0.00009 -0.00749 D50 3.12818 0.00006 0.00010 0.00062 0.00072 3.12891 D51 3.14106 -0.00029 -0.00026 0.00012 -0.00014 3.14092 D52 -0.00638 -0.00004 0.00002 0.00048 0.00050 -0.00588 D53 -0.00751 0.00006 -0.00008 0.00097 0.00090 -0.00661 D54 3.13415 -0.00001 -0.00001 -0.00003 -0.00004 3.13411 D55 3.12706 0.00016 0.00001 0.00111 0.00112 3.12818 D56 -0.01446 0.00009 0.00007 0.00011 0.00019 -0.01428 D57 0.00859 -0.00001 0.00005 -0.00103 -0.00099 0.00760 D58 -3.13984 -0.00005 0.00009 -0.00113 -0.00104 -3.14088 D59 -3.13308 0.00006 -0.00002 -0.00001 -0.00003 -3.13311 D60 0.00168 0.00003 0.00002 -0.00010 -0.00008 0.00160 D61 0.00070 -0.00002 -0.00005 0.00032 0.00027 0.00097 D62 3.13160 -0.00001 0.00007 -0.00002 0.00005 3.13165 D63 -3.13411 0.00001 -0.00009 0.00042 0.00032 -3.13378 D64 -0.00320 0.00002 0.00003 0.00008 0.00010 -0.00310 D65 -0.01099 0.00001 0.00009 0.00043 0.00052 -0.01047 D66 3.10841 0.00004 0.00022 0.00026 0.00047 3.10889 D67 3.14134 0.00000 -0.00003 0.00078 0.00075 -3.14110 D68 -0.02245 0.00003 0.00009 0.00060 0.00070 -0.02175 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.021117 0.001800 NO RMS Displacement 0.003203 0.001200 NO Predicted change in Energy=-4.878314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027666 -0.004414 0.012494 2 6 0 0.008087 0.032472 1.441618 3 6 0 1.198306 0.071318 2.116164 4 6 0 2.427793 0.070072 1.396271 5 6 0 2.439947 0.033743 0.026629 6 6 0 1.218355 -0.000009 -0.720309 7 6 0 1.182476 -0.026984 -2.131740 8 6 0 -0.043567 -0.043864 -2.830828 9 6 0 -1.280793 -0.062228 -2.087219 10 6 0 -1.237118 -0.037560 -0.688985 11 1 0 -2.171395 -0.039416 -0.131120 12 6 0 -2.518211 -0.096907 -2.801638 13 6 0 -2.542706 -0.104988 -4.170900 14 6 0 -1.324007 -0.088060 -4.907449 15 6 0 -0.115557 -0.064713 -4.260331 16 1 0 0.803408 -0.082958 -4.839411 17 1 0 -1.355755 -0.104088 -5.993356 18 1 0 -3.489937 -0.130784 -4.702216 19 1 0 -3.443261 -0.117629 -2.230458 20 6 0 2.450103 0.147416 -2.915366 21 8 0 3.336826 -0.676198 -3.005884 22 1 0 2.521946 1.109371 -3.471992 23 1 0 3.384061 0.011319 -0.506610 24 1 0 3.366246 0.091260 1.943450 25 1 0 1.212458 0.099533 3.202147 26 1 0 -0.936152 0.029715 1.980854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430047 0.000000 3 C 2.436015 1.368628 0.000000 4 C 2.819514 2.420423 1.424741 0.000000 5 C 2.467948 2.813563 2.430893 1.370177 0.000000 6 C 1.445540 2.477848 2.837440 2.438762 1.432250 7 C 2.462253 3.761862 4.249071 3.742605 2.498695 8 C 2.843641 4.273440 5.101789 4.897853 3.786677 9 C 2.445908 3.758040 4.881823 5.089775 4.280358 10 C 1.398552 2.468787 3.716451 4.217991 3.746731 11 H 2.148820 2.688646 4.051843 4.847416 4.614619 12 C 3.759084 4.940055 6.166488 6.489474 5.709596 13 C 4.882247 6.166507 7.318022 7.465246 6.516543 14 C 5.088550 6.488424 7.464490 7.337431 6.207037 15 C 4.274154 5.704117 6.511868 6.203542 4.991825 16 H 4.923194 6.332234 6.968484 6.445601 5.135195 17 H 6.151747 7.560261 8.504017 8.303742 7.118045 18 H 5.850794 7.071741 8.277124 8.500083 7.586341 19 H 4.087780 5.041674 6.361838 6.903454 6.303134 20 C 3.838588 4.995995 5.185468 4.312388 2.944208 21 O 4.569650 5.600266 5.600663 4.556558 3.241071 22 H 4.459000 5.623412 5.835843 4.978854 3.661154 23 H 3.451028 3.897851 3.414684 2.130459 1.084527 24 H 3.905941 3.395957 2.174900 1.086530 2.129681 25 H 3.423828 2.134120 1.086442 2.176947 3.405139 26 H 2.168168 1.087368 2.139147 3.414599 3.900904 6 7 8 9 10 6 C 0.000000 7 C 1.412145 0.000000 8 C 2.459403 1.411449 0.000000 9 C 2.849220 2.463923 1.443614 0.000000 10 C 2.455960 2.817106 2.451958 1.399133 0.000000 11 H 3.440799 3.905263 3.437455 2.149421 1.088159 12 C 4.278230 3.761480 2.475385 1.429266 2.471442 13 C 5.105212 4.247498 2.836411 2.436387 3.719253 14 C 4.899337 3.740421 2.440048 2.820679 4.219661 15 C 3.783552 2.493433 1.431466 2.465806 3.743414 16 H 4.140781 2.734650 2.180206 3.452374 4.625132 17 H 5.868722 4.621757 3.424477 3.907080 5.306114 18 H 6.167715 5.333813 3.922642 3.423920 4.603250 19 H 4.901536 4.627678 3.453087 2.167915 2.692512 20 C 2.521352 1.500455 2.502424 3.827449 4.311216 21 O 3.188887 2.413883 3.443478 4.747979 5.166898 22 H 3.240654 2.209471 2.884943 4.213202 4.815718 23 H 2.176253 2.736694 4.141699 4.925911 4.625034 24 H 3.423065 4.624933 5.868459 6.153440 5.304457 25 H 3.923723 5.335472 6.164005 5.849774 4.600014 26 H 3.455295 4.626578 4.894324 4.083680 2.687591 11 12 13 14 15 11 H 0.000000 12 C 2.693557 0.000000 13 C 4.057338 1.369505 0.000000 14 C 4.851159 2.420876 1.424085 0.000000 15 C 4.612753 2.810973 2.429131 1.371007 0.000000 16 H 5.569502 3.896905 3.412312 2.128509 1.086353 17 H 5.919058 3.396824 2.174902 1.086489 2.131436 18 H 4.758342 2.134853 1.086374 2.176051 3.403832 19 H 2.455806 1.087379 2.139270 3.414438 3.898307 20 C 5.398627 4.975618 5.154437 4.274079 2.904572 21 O 6.245819 5.887168 6.021000 5.068059 3.723774 22 H 5.874401 5.225674 5.254888 4.276183 2.992720 23 H 5.568362 6.333694 6.969012 6.445399 5.132594 24 H 5.914929 7.561620 8.505264 8.304543 7.115769 25 H 4.751888 7.071203 8.276770 8.499082 7.581502 26 H 2.447660 5.038965 6.359500 6.900218 6.295607 16 17 18 19 20 16 H 0.000000 17 H 2.448269 0.000000 18 H 4.295803 2.494492 0.000000 19 H 4.984179 4.303169 2.472234 0.000000 20 C 2.542956 4.901207 6.209212 5.938947 0.000000 21 O 3.183074 5.592192 7.055474 6.847106 1.213593 22 H 2.498971 4.781875 6.260526 6.215355 1.113711 23 H 5.043989 7.251452 8.054512 7.042770 2.587065 24 H 7.252978 9.237333 9.550991 7.989652 4.944751 25 H 8.054023 9.549578 9.200246 7.157938 6.241637 26 H 7.039515 7.986362 7.156186 4.903311 5.954288 21 22 23 24 25 21 O 0.000000 22 H 2.017311 0.000000 23 H 2.592543 3.277567 0.000000 24 H 5.008569 5.574621 2.451428 0.000000 25 H 6.607144 6.875949 4.298665 2.494633 0.000000 26 H 6.604862 6.546573 4.985183 4.303000 2.472439 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9565507 0.4462313 0.3069363 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4877242137 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000448 0.001714 -0.000371 Rot= 1.000000 0.000207 -0.000046 0.000298 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.838301724 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032510 -0.000040322 0.000041648 2 6 -0.000011157 0.000025856 -0.000038679 3 6 0.000021121 -0.000006902 0.000008977 4 6 -0.000008131 0.000009696 0.000016596 5 6 -0.000019644 -0.000011712 -0.000006003 6 6 0.000637572 -0.004124234 0.000048203 7 6 0.000265351 0.007065616 0.001864555 8 6 -0.000032733 -0.000012873 -0.000037563 9 6 0.000000426 0.000020454 0.000004809 10 6 0.000024755 -0.000015974 -0.000017473 11 1 0.000000239 0.000004766 0.000006371 12 6 0.000008734 -0.000004373 0.000018357 13 6 0.000001508 0.000000221 -0.000006751 14 6 0.000003123 0.000003242 0.000006202 15 6 -0.000004873 -0.000015160 -0.000005404 16 1 -0.000012303 -0.000004790 0.000003921 17 1 -0.000008098 0.000001854 -0.000002414 18 1 0.000001304 -0.000006025 -0.000004184 19 1 -0.000002930 0.000002584 -0.000008875 20 6 -0.003158645 -0.004822752 -0.006065714 21 8 0.002308162 0.001982270 0.004153942 22 1 0.000017166 -0.000038652 0.000011762 23 1 -0.000002536 -0.000007141 -0.000001711 24 1 -0.000001582 0.000001132 0.000002628 25 1 0.000001275 -0.000007375 0.000000271 26 1 0.000004409 0.000000593 0.000006529 ------------------------------------------------------------------- Cartesian Forces: Max 0.007065616 RMS 0.001465173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005540471 RMS 0.000616239 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 13 out of 61 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= -5.34D-06 DEPred=-4.88D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 9.6679D-01 7.6318D-02 Trust test= 1.09D+00 RLast= 2.54D-02 DXMaxT set to 5.75D-01 ITU= 1 1 0 Eigenvalues --- 0.01010 0.01449 0.01556 0.01699 0.01791 Eigenvalues --- 0.01853 0.01919 0.01945 0.01958 0.02005 Eigenvalues --- 0.02073 0.02103 0.02117 0.02164 0.02177 Eigenvalues --- 0.02194 0.02214 0.02277 0.02449 0.02515 Eigenvalues --- 0.02779 0.04693 0.13932 0.15210 0.15438 Eigenvalues --- 0.15971 0.15995 0.16000 0.16001 0.16006 Eigenvalues --- 0.16050 0.16249 0.19181 0.21262 0.21793 Eigenvalues --- 0.22052 0.22564 0.22705 0.23160 0.23757 Eigenvalues --- 0.24653 0.26408 0.28106 0.32185 0.33230 Eigenvalues --- 0.34995 0.35122 0.35130 0.35180 0.35203 Eigenvalues --- 0.35231 0.35264 0.35479 0.35942 0.36501 Eigenvalues --- 0.36888 0.38841 0.39052 0.40243 0.40386 Eigenvalues --- 0.41596 0.41727 0.44763 0.45659 0.48185 Eigenvalues --- 0.48578 0.49099 0.50261 0.50556 0.50968 Eigenvalues --- 0.850141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.50586759D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09903 -0.09903 Iteration 1 RMS(Cart)= 0.00041336 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70240 -0.00002 -0.00002 -0.00003 -0.00006 2.70234 R2 2.73168 0.00001 0.00001 0.00004 0.00006 2.73173 R3 2.64288 0.00003 0.00001 -0.00003 -0.00002 2.64285 R4 2.58633 0.00002 0.00000 0.00003 0.00004 2.58637 R5 2.05483 -0.00000 0.00000 -0.00000 -0.00000 2.05483 R6 2.69237 -0.00001 -0.00000 -0.00004 -0.00004 2.69233 R7 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308 R8 2.58926 0.00002 0.00001 0.00002 0.00003 2.58929 R9 2.05324 -0.00000 -0.00000 0.00000 -0.00000 2.05324 R10 2.70656 -0.00002 -0.00001 -0.00003 -0.00004 2.70652 R11 2.04946 -0.00000 -0.00000 0.00000 0.00000 2.04946 R12 2.66857 -0.00003 -0.00001 0.00001 0.00000 2.66857 R13 2.66725 0.00001 0.00004 0.00006 0.00010 2.66736 R14 2.83545 -0.00005 -0.00001 -0.00012 -0.00013 2.83532 R15 2.72804 -0.00001 0.00004 -0.00003 0.00001 2.72805 R16 2.70508 -0.00000 -0.00001 0.00001 0.00000 2.70508 R17 2.64398 0.00004 -0.00002 -0.00000 -0.00002 2.64395 R18 2.70092 -0.00000 -0.00000 0.00000 0.00000 2.70092 R19 2.05632 0.00000 0.00001 0.00000 0.00001 2.05633 R20 2.58799 0.00001 -0.00002 0.00002 0.00001 2.58800 R21 2.05485 -0.00000 0.00001 -0.00001 -0.00001 2.05484 R22 2.69113 -0.00001 0.00001 -0.00003 -0.00002 2.69111 R23 2.05295 0.00000 -0.00000 0.00000 0.00000 2.05295 R24 2.59083 -0.00000 -0.00002 0.00000 -0.00001 2.59082 R25 2.05317 0.00000 -0.00000 0.00001 0.00001 2.05318 R26 2.05291 -0.00001 0.00000 -0.00003 -0.00002 2.05288 R27 2.29336 0.00003 0.00001 0.00005 0.00005 2.29341 R28 2.10461 -0.00004 -0.00007 -0.00007 -0.00014 2.10447 A1 2.07714 -0.00001 0.00001 0.00000 0.00001 2.07715 A2 2.12173 0.00002 0.00000 0.00003 0.00003 2.12176 A3 2.08430 -0.00001 -0.00001 -0.00003 -0.00004 2.08426 A4 2.11183 0.00000 -0.00000 0.00002 0.00002 2.11185 A5 2.06441 0.00001 0.00001 0.00003 0.00004 2.06445 A6 2.10695 -0.00001 -0.00001 -0.00005 -0.00006 2.10688 A7 2.09602 0.00000 -0.00000 -0.00002 -0.00002 2.09600 A8 2.09985 0.00000 -0.00001 0.00002 0.00002 2.09987 A9 2.08731 -0.00000 0.00001 -0.00000 0.00001 2.08731 A10 2.10919 -0.00000 -0.00000 -0.00000 -0.00000 2.10919 A11 2.08388 -0.00000 -0.00000 -0.00001 -0.00002 2.08387 A12 2.09008 0.00000 0.00000 0.00002 0.00002 2.09010 A13 2.11107 -0.00001 -0.00000 0.00004 0.00004 2.11110 A14 2.09411 0.00001 -0.00000 -0.00000 -0.00001 2.09411 A15 2.07783 0.00000 0.00000 -0.00003 -0.00003 2.07780 A16 2.06110 0.00001 -0.00000 -0.00004 -0.00004 2.06105 A17 2.07685 -0.00009 -0.00002 0.00001 -0.00001 2.07684 A18 2.14524 0.00008 0.00002 0.00003 0.00005 2.14529 A19 2.11454 0.00018 0.00005 -0.00000 0.00004 2.11459 A20 2.09244 0.00001 -0.00003 0.00011 0.00007 2.09252 A21 2.06754 -0.00001 0.00010 -0.00006 0.00005 2.06759 A22 2.08229 -0.00011 -0.00005 -0.00001 -0.00007 2.08222 A23 2.13943 0.00009 0.00008 0.00000 0.00009 2.13951 A24 2.06134 0.00002 -0.00003 0.00001 -0.00002 2.06133 A25 2.08036 0.00000 0.00001 0.00001 0.00002 2.08038 A26 2.07697 -0.00001 0.00002 -0.00002 -0.00000 2.07696 A27 2.12584 0.00001 -0.00003 0.00002 -0.00002 2.12583 A28 2.12782 0.00005 0.00002 0.00004 0.00006 2.12789 A29 2.07761 -0.00003 -0.00001 -0.00005 -0.00006 2.07755 A30 2.07774 -0.00002 -0.00001 0.00001 0.00000 2.07774 A31 2.11226 -0.00000 -0.00001 0.00002 0.00001 2.11227 A32 2.06511 0.00001 0.00002 0.00004 0.00005 2.06516 A33 2.10582 -0.00001 -0.00001 -0.00005 -0.00006 2.10576 A34 2.09640 0.00000 -0.00001 -0.00000 -0.00001 2.09640 A35 2.09986 0.00000 0.00000 0.00004 0.00004 2.09989 A36 2.08690 -0.00001 0.00001 -0.00004 -0.00003 2.08687 A37 2.10643 -0.00000 0.00002 -0.00002 0.00000 2.10644 A38 2.08489 -0.00001 -0.00000 -0.00004 -0.00005 2.08485 A39 2.09181 0.00001 -0.00002 0.00006 0.00004 2.09185 A40 2.11289 -0.00001 0.00000 0.00001 0.00002 2.11291 A41 2.08291 0.00001 0.00000 -0.00001 -0.00000 2.08291 A42 2.08717 0.00000 -0.00001 -0.00000 -0.00001 2.08716 A43 2.18628 0.00003 -0.00008 -0.00013 -0.00021 2.18607 A44 1.99974 0.00009 0.00007 0.00026 0.00033 2.00007 A45 2.09644 0.00005 0.00004 -0.00015 -0.00011 2.09633 D1 -0.00017 -0.00005 -0.00000 -0.00048 -0.00048 -0.00065 D2 3.14056 0.00000 0.00006 -0.00025 -0.00019 3.14037 D3 -3.13594 -0.00014 -0.00010 -0.00016 -0.00026 -3.13620 D4 0.00479 -0.00009 -0.00004 0.00008 0.00004 0.00483 D5 0.00610 0.00007 -0.00000 0.00043 0.00042 0.00652 D6 -3.13393 0.00015 -0.00001 0.00029 0.00027 -3.13366 D7 -3.14119 0.00016 0.00009 0.00011 0.00020 -3.14099 D8 0.00196 0.00023 0.00008 -0.00003 0.00005 0.00202 D9 3.13189 0.00027 0.00013 -0.00016 -0.00002 3.13186 D10 -0.00450 0.00004 0.00007 -0.00010 -0.00003 -0.00454 D11 -0.00386 0.00018 0.00003 0.00017 0.00020 -0.00366 D12 -3.14025 -0.00004 -0.00003 0.00022 0.00019 -3.14006 D13 -0.00442 -0.00000 0.00001 0.00029 0.00030 -0.00412 D14 3.14114 0.00002 0.00010 0.00024 0.00034 3.14148 D15 3.13805 -0.00005 -0.00005 0.00005 0.00000 3.13805 D16 0.00043 -0.00003 0.00004 0.00000 0.00004 0.00047 D17 0.00295 0.00003 -0.00002 -0.00005 -0.00007 0.00288 D18 -3.13115 0.00001 0.00004 -0.00005 -0.00002 -3.13117 D19 3.14060 0.00000 -0.00011 -0.00000 -0.00011 3.14049 D20 0.00650 -0.00002 -0.00005 -0.00001 -0.00006 0.00644 D21 0.00324 -0.00000 0.00002 0.00001 0.00003 0.00327 D22 -3.11819 -0.00005 0.00007 0.00003 0.00010 -3.11809 D23 3.13732 0.00002 -0.00004 0.00001 -0.00003 3.13729 D24 0.01588 -0.00003 0.00001 0.00004 0.00005 0.01593 D25 -0.00766 -0.00005 -0.00000 -0.00020 -0.00020 -0.00787 D26 3.13231 -0.00013 0.00001 -0.00006 -0.00005 3.13226 D27 3.11396 -0.00000 -0.00006 -0.00022 -0.00028 3.11368 D28 -0.02926 -0.00008 -0.00005 -0.00008 -0.00013 -0.02938 D29 0.01165 -0.00066 -0.00024 -0.00025 -0.00049 0.01116 D30 3.01009 0.00081 0.00073 0.00013 0.00086 3.01094 D31 -3.12831 -0.00058 -0.00025 -0.00039 -0.00064 -3.12895 D32 -0.12987 0.00089 0.00072 -0.00002 0.00070 -0.12917 D33 -0.02297 0.00066 0.00029 0.00038 0.00066 -0.02231 D34 3.13614 0.00058 0.00015 0.00063 0.00077 3.13692 D35 -3.02340 -0.00079 -0.00066 -0.00000 -0.00067 -3.02406 D36 0.13571 -0.00087 -0.00080 0.00025 -0.00056 0.13516 D37 1.25664 -0.00554 0.00000 0.00000 -0.00000 1.25664 D38 -1.92592 -0.00072 0.00061 -0.00056 0.00006 -1.92586 D39 -2.02428 -0.00410 0.00094 0.00036 0.00131 -2.02297 D40 1.07635 0.00072 0.00156 -0.00019 0.00137 1.07771 D41 0.02074 -0.00024 -0.00017 -0.00023 -0.00040 0.02034 D42 -3.12747 -0.00014 -0.00015 0.00011 -0.00004 -3.12751 D43 -3.13759 -0.00016 -0.00003 -0.00047 -0.00050 -3.13810 D44 -0.00262 -0.00006 -0.00001 -0.00013 -0.00014 -0.00276 D45 3.13537 0.00013 0.00008 -0.00007 0.00001 3.13538 D46 0.01596 0.00008 0.00008 -0.00008 0.00000 0.01597 D47 0.01110 0.00004 -0.00006 0.00017 0.00011 0.01121 D48 -3.10831 -0.00000 -0.00005 0.00016 0.00011 -3.10820 D49 -0.00749 -0.00018 0.00001 -0.00004 -0.00003 -0.00752 D50 3.12891 0.00004 0.00007 -0.00009 -0.00002 3.12888 D51 3.14092 -0.00028 -0.00001 -0.00039 -0.00040 3.14052 D52 -0.00588 -0.00005 0.00005 -0.00044 -0.00039 -0.00627 D53 -0.00661 0.00004 0.00009 0.00002 0.00011 -0.00650 D54 3.13411 -0.00001 -0.00000 0.00004 0.00004 3.13415 D55 3.12818 0.00014 0.00011 0.00037 0.00048 3.12867 D56 -0.01428 0.00009 0.00002 0.00039 0.00041 -0.01387 D57 0.00760 0.00001 -0.00010 0.00005 -0.00005 0.00756 D58 -3.14088 -0.00002 -0.00010 -0.00003 -0.00013 -3.14101 D59 -3.13311 0.00005 -0.00000 0.00004 0.00003 -3.13307 D60 0.00160 0.00003 -0.00001 -0.00005 -0.00005 0.00154 D61 0.00097 -0.00003 0.00003 -0.00001 0.00001 0.00098 D62 3.13165 -0.00001 0.00001 -0.00003 -0.00003 3.13162 D63 -3.13378 -0.00000 0.00003 0.00007 0.00010 -3.13368 D64 -0.00310 0.00002 0.00001 0.00005 0.00006 -0.00305 D65 -0.01047 0.00000 0.00005 -0.00010 -0.00005 -0.01051 D66 3.10889 0.00005 0.00005 -0.00009 -0.00004 3.10884 D67 -3.14110 -0.00002 0.00007 -0.00008 -0.00001 -3.14111 D68 -0.02175 0.00003 0.00007 -0.00007 -0.00000 -0.02175 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002104 0.001800 NO RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-1.071465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027653 -0.004204 0.012500 2 6 0 0.008081 0.032544 1.441598 3 6 0 1.198299 0.071008 2.116206 4 6 0 2.427774 0.069865 1.396337 5 6 0 2.439935 0.033930 0.026667 6 6 0 1.218389 0.000532 -0.720323 7 6 0 1.182495 -0.025971 -2.131764 8 6 0 -0.043569 -0.043292 -2.830913 9 6 0 -1.280769 -0.061771 -2.087250 10 6 0 -1.237065 -0.037264 -0.689027 11 1 0 -2.171335 -0.039185 -0.131140 12 6 0 -2.518206 -0.096847 -2.801619 13 6 0 -2.542758 -0.105331 -4.170882 14 6 0 -1.324098 -0.088375 -4.907470 15 6 0 -0.115632 -0.064615 -4.260407 16 1 0 0.803296 -0.082887 -4.839519 17 1 0 -1.355927 -0.104753 -5.993374 18 1 0 -3.489986 -0.131550 -4.702187 19 1 0 -3.443260 -0.117619 -2.230453 20 6 0 2.450149 0.147659 -2.915385 21 8 0 3.336102 -0.676807 -3.006061 22 1 0 2.523060 1.109588 -3.471767 23 1 0 3.384055 0.011482 -0.506563 24 1 0 3.366214 0.090760 1.943550 25 1 0 1.212436 0.098803 3.202200 26 1 0 -0.936141 0.029718 1.980862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430017 0.000000 3 C 2.436020 1.368647 0.000000 4 C 2.819506 2.420404 1.424718 0.000000 5 C 2.467923 2.813529 2.430886 1.370195 0.000000 6 C 1.445571 2.477857 2.837476 2.438784 1.432230 7 C 2.462275 3.761859 4.249106 3.742646 2.498713 8 C 2.843727 4.273497 5.101891 4.897957 3.786756 9 C 2.445928 3.758032 4.881850 5.089794 4.280355 10 C 1.398539 2.468770 3.716457 4.217969 3.746680 11 H 2.148773 2.688588 4.051807 4.847358 4.614548 12 C 3.759083 4.940016 6.166489 6.489480 5.709594 13 C 4.882281 6.166500 7.318065 7.465307 6.516597 14 C 5.088611 6.488450 7.464577 7.337545 6.207141 15 C 4.274240 5.704175 6.511989 6.203688 4.991957 16 H 4.923288 6.332308 6.968632 6.445787 5.135368 17 H 6.151824 7.560303 8.504131 8.303897 7.118194 18 H 5.850832 7.071739 8.277169 8.500143 7.586395 19 H 4.087795 5.041653 6.361847 6.903463 6.303137 20 C 3.838629 4.996023 5.185548 4.312481 2.944267 21 O 4.569350 5.600051 5.600629 4.556719 3.241250 22 H 4.459460 5.623726 5.836015 4.978809 3.661009 23 H 3.451004 3.897817 3.414673 2.130472 1.084528 24 H 3.905932 3.395938 2.174868 1.086530 2.129710 25 H 3.423831 2.134147 1.086442 2.176930 3.405139 26 H 2.168167 1.087368 2.139125 3.414558 3.900869 6 7 8 9 10 6 C 0.000000 7 C 1.412146 0.000000 8 C 2.459482 1.411504 0.000000 9 C 2.849239 2.463927 1.443621 0.000000 10 C 2.455945 2.817071 2.451968 1.399121 0.000000 11 H 3.440777 3.905233 3.437467 2.149415 1.088164 12 C 4.278250 3.761505 2.475390 1.429267 2.471420 13 C 5.105271 4.247566 2.836426 2.436398 3.719245 14 C 4.899423 3.740514 2.440056 2.820678 4.219650 15 C 3.783656 2.493542 1.431468 2.465798 3.743409 16 H 4.140898 2.734771 2.180194 3.452356 4.625121 17 H 5.868837 4.621886 3.424502 3.907083 5.306107 18 H 6.167777 5.333882 3.922657 3.423945 4.603259 19 H 4.901574 4.627716 3.453111 2.167947 2.692535 20 C 2.521343 1.500385 2.502444 3.827455 4.311196 21 O 3.188745 2.413712 3.442992 4.747419 5.166384 22 H 3.240773 2.209574 2.885725 4.214034 4.816373 23 H 2.176217 2.736703 4.141764 4.925903 4.624978 24 H 3.423085 4.624979 5.868568 6.153460 5.304435 25 H 3.923759 5.335507 6.164106 5.849799 4.600024 26 H 3.455322 4.626598 4.894405 4.083709 2.687629 11 12 13 14 15 11 H 0.000000 12 C 2.693529 0.000000 13 C 4.057319 1.369509 0.000000 14 C 4.851140 2.420863 1.424073 0.000000 15 C 4.612743 2.810954 2.429118 1.371001 0.000000 16 H 5.569486 3.896872 3.412281 2.128486 1.086340 17 H 5.919034 3.396800 2.174867 1.086493 2.131459 18 H 4.758344 2.134881 1.086375 2.176023 3.403808 19 H 2.455821 1.087376 2.139233 3.414400 3.898286 20 C 5.398614 4.975668 5.154551 4.274231 2.904716 21 O 6.245286 5.886517 6.020332 5.067452 3.723256 22 H 5.875100 5.226753 5.256168 4.277497 2.993895 23 H 5.568291 6.333696 6.969074 6.445514 5.132733 24 H 5.914869 7.561628 8.505332 8.304672 7.115931 25 H 4.751853 7.071197 8.276805 8.499164 7.581621 26 H 2.447653 5.038956 6.359513 6.900259 6.295679 16 17 18 19 20 16 H 0.000000 17 H 2.448286 0.000000 18 H 4.295753 2.494411 0.000000 19 H 4.984142 4.303103 2.472215 0.000000 20 C 2.543142 4.901422 6.209333 5.939004 0.000000 21 O 3.182674 5.591638 7.054759 6.846460 1.213622 22 H 2.500067 4.783270 6.261875 6.216419 1.113636 23 H 5.044178 7.251623 8.054573 7.042776 2.587112 24 H 7.253188 9.237510 9.551058 7.989659 4.944862 25 H 8.054171 9.549686 9.200281 7.157938 6.241728 26 H 7.039597 7.986409 7.156205 4.903318 5.954334 21 22 23 24 25 21 O 0.000000 22 H 2.017208 0.000000 23 H 2.592977 3.277130 0.000000 24 H 5.008864 5.574457 2.451460 0.000000 25 H 6.607120 6.876137 4.298660 2.494598 0.000000 26 H 6.604592 6.547010 4.985149 4.302949 2.472413 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9566134 0.4462188 0.3069421 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4885243343 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000053 0.000217 -0.000027 Rot= 1.000000 0.000008 -0.000006 0.000015 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) = -652.838301839 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011425 0.000005881 0.000008029 2 6 -0.000000940 -0.000005395 -0.000007700 3 6 0.000002626 0.000001931 0.000000265 4 6 0.000000260 -0.000000522 0.000000241 5 6 -0.000003068 -0.000001771 -0.000000245 6 6 0.000606304 -0.004122978 0.000052012 7 6 0.000203506 0.006992597 0.001853656 8 6 -0.000009597 -0.000000429 -0.000003956 9 6 0.000000796 -0.000001131 -0.000002306 10 6 0.000004257 -0.000001947 0.000000560 11 1 -0.000000126 0.000000489 0.000001480 12 6 0.000001946 -0.000000102 0.000006661 13 6 0.000001299 0.000002616 -0.000000455 14 6 -0.000000047 -0.000001623 -0.000000803 15 6 0.000006998 0.000002463 0.000001890 16 1 -0.000001707 -0.000001493 -0.000000117 17 1 -0.000001622 0.000000190 0.000000362 18 1 -0.000000055 -0.000002195 0.000000536 19 1 -0.000000870 0.000000511 -0.000001259 20 6 -0.003089715 -0.004860763 -0.006051984 21 8 0.002290332 0.001995917 0.004147144 22 1 -0.000000443 -0.000001951 -0.000004795 23 1 0.000000745 -0.000000260 0.000000459 24 1 0.000000634 -0.000000577 -0.000001014 25 1 -0.000000663 0.000001061 -0.000000718 26 1 0.000000577 -0.000000520 0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.006992597 RMS 0.001458713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005523300 RMS 0.000614237 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 13 out of 61 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= -1.15D-07 DEPred=-1.07D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.14D-03 DXMaxT set to 5.75D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00991 0.01431 0.01543 0.01701 0.01801 Eigenvalues --- 0.01853 0.01921 0.01945 0.01958 0.02030 Eigenvalues --- 0.02080 0.02105 0.02121 0.02162 0.02178 Eigenvalues --- 0.02205 0.02213 0.02307 0.02425 0.02488 Eigenvalues --- 0.02784 0.04448 0.13876 0.15179 0.15433 Eigenvalues --- 0.15958 0.15984 0.15995 0.16000 0.16010 Eigenvalues --- 0.16048 0.16181 0.19135 0.21204 0.21789 Eigenvalues --- 0.22052 0.22555 0.22693 0.22988 0.23797 Eigenvalues --- 0.24637 0.26504 0.28234 0.31879 0.33192 Eigenvalues --- 0.34992 0.35122 0.35131 0.35180 0.35204 Eigenvalues --- 0.35230 0.35254 0.35327 0.35935 0.36422 Eigenvalues --- 0.36825 0.38826 0.39034 0.40241 0.40292 Eigenvalues --- 0.41588 0.41728 0.44731 0.45621 0.48235 Eigenvalues --- 0.48638 0.49457 0.50258 0.50703 0.51099 Eigenvalues --- 0.849321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.72931895D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07082 -0.06947 -0.00135 Iteration 1 RMS(Cart)= 0.00007150 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70234 -0.00001 -0.00000 -0.00001 -0.00002 2.70232 R2 2.73173 0.00000 0.00000 0.00002 0.00002 2.73176 R3 2.64285 0.00004 -0.00000 -0.00001 -0.00001 2.64284 R4 2.58637 0.00001 0.00000 0.00000 0.00000 2.58637 R5 2.05483 0.00000 -0.00000 0.00000 0.00000 2.05483 R6 2.69233 0.00001 -0.00000 -0.00000 -0.00000 2.69232 R7 2.05308 -0.00000 0.00000 -0.00000 -0.00000 2.05308 R8 2.58929 0.00000 0.00000 -0.00000 -0.00000 2.58929 R9 2.05324 -0.00000 -0.00000 -0.00000 -0.00000 2.05324 R10 2.70652 -0.00001 -0.00000 -0.00000 -0.00001 2.70651 R11 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R12 2.66857 -0.00005 0.00000 -0.00002 -0.00002 2.66855 R13 2.66736 -0.00004 0.00001 0.00001 0.00002 2.66737 R14 2.83532 -0.00001 -0.00001 -0.00002 -0.00003 2.83528 R15 2.72805 -0.00001 0.00000 -0.00000 -0.00000 2.72805 R16 2.70508 -0.00001 0.00000 -0.00000 -0.00000 2.70508 R17 2.64395 0.00004 -0.00000 -0.00000 -0.00000 2.64395 R18 2.70092 -0.00000 0.00000 -0.00001 -0.00001 2.70091 R19 2.05633 0.00000 0.00000 0.00000 0.00000 2.05634 R20 2.58800 0.00001 0.00000 0.00000 0.00000 2.58800 R21 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R22 2.69111 0.00001 -0.00000 -0.00000 -0.00000 2.69111 R23 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 R24 2.59082 0.00000 -0.00000 0.00000 0.00000 2.59082 R25 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R26 2.05288 -0.00000 -0.00000 -0.00000 -0.00001 2.05288 R27 2.29341 0.00001 0.00000 0.00001 0.00001 2.29343 R28 2.10447 0.00000 -0.00001 0.00000 -0.00001 2.10446 A1 2.07715 -0.00001 0.00000 -0.00000 -0.00000 2.07715 A2 2.12176 0.00002 0.00000 0.00000 0.00001 2.12177 A3 2.08426 -0.00001 -0.00000 -0.00000 -0.00000 2.08425 A4 2.11185 -0.00000 0.00000 -0.00000 0.00000 2.11185 A5 2.06445 0.00000 0.00000 0.00001 0.00001 2.06447 A6 2.10688 -0.00000 -0.00000 -0.00001 -0.00001 2.10687 A7 2.09600 0.00001 -0.00000 0.00000 0.00000 2.09600 A8 2.09987 -0.00000 0.00000 -0.00001 -0.00001 2.09986 A9 2.08731 -0.00000 0.00000 0.00001 0.00001 2.08732 A10 2.10919 -0.00000 -0.00000 -0.00000 -0.00000 2.10919 A11 2.08387 0.00000 -0.00000 0.00001 0.00001 2.08387 A12 2.09010 -0.00000 0.00000 -0.00001 -0.00000 2.09010 A13 2.11110 -0.00002 0.00000 0.00000 0.00000 2.11111 A14 2.09411 0.00001 -0.00000 -0.00000 -0.00001 2.09410 A15 2.07780 0.00001 -0.00000 0.00000 0.00000 2.07780 A16 2.06105 0.00003 -0.00000 -0.00000 -0.00001 2.06105 A17 2.07684 -0.00009 -0.00000 0.00001 0.00001 2.07685 A18 2.14529 0.00007 0.00000 -0.00001 -0.00000 2.14529 A19 2.11459 0.00018 0.00000 -0.00001 -0.00001 2.11458 A20 2.09252 0.00001 0.00000 0.00006 0.00006 2.09258 A21 2.06759 -0.00001 0.00000 -0.00004 -0.00004 2.06755 A22 2.08222 -0.00009 -0.00001 0.00000 -0.00000 2.08222 A23 2.13951 0.00006 0.00001 -0.00001 -0.00001 2.13951 A24 2.06133 0.00003 -0.00000 0.00001 0.00001 2.06133 A25 2.08038 -0.00000 0.00000 0.00000 0.00001 2.08038 A26 2.07696 -0.00001 0.00000 0.00000 0.00000 2.07697 A27 2.12583 0.00002 -0.00000 -0.00001 -0.00001 2.12582 A28 2.12789 0.00003 0.00000 -0.00000 0.00000 2.12789 A29 2.07755 -0.00001 -0.00000 -0.00000 -0.00001 2.07754 A30 2.07774 -0.00001 -0.00000 0.00001 0.00001 2.07775 A31 2.11227 -0.00000 0.00000 -0.00001 -0.00001 2.11226 A32 2.06516 0.00000 0.00000 0.00001 0.00002 2.06518 A33 2.10576 0.00000 -0.00000 -0.00000 -0.00001 2.10575 A34 2.09640 0.00001 -0.00000 0.00001 0.00001 2.09640 A35 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A36 2.08687 -0.00000 -0.00000 -0.00000 -0.00000 2.08687 A37 2.10644 -0.00000 0.00000 0.00000 0.00000 2.10644 A38 2.08485 -0.00000 -0.00000 -0.00000 -0.00001 2.08484 A39 2.09185 0.00000 0.00000 0.00000 0.00001 2.09185 A40 2.11291 -0.00002 0.00000 -0.00001 -0.00001 2.11290 A41 2.08291 0.00001 -0.00000 0.00002 0.00002 2.08292 A42 2.08716 0.00001 -0.00000 -0.00001 -0.00001 2.08715 A43 2.18607 0.00005 -0.00002 -0.00002 -0.00004 2.18603 A44 2.00007 0.00006 0.00002 0.00002 0.00005 2.00012 A45 2.09633 0.00006 -0.00001 -0.00000 -0.00001 2.09632 D1 -0.00065 -0.00004 -0.00003 0.00009 0.00006 -0.00060 D2 3.14037 0.00001 -0.00001 0.00004 0.00002 3.14040 D3 -3.13620 -0.00013 -0.00002 -0.00000 -0.00002 -3.13622 D4 0.00483 -0.00009 0.00000 -0.00006 -0.00006 0.00477 D5 0.00652 0.00006 0.00003 -0.00004 -0.00001 0.00651 D6 -3.13366 0.00014 0.00002 -0.00006 -0.00004 -3.13370 D7 -3.14099 0.00015 0.00002 0.00005 0.00007 -3.14092 D8 0.00202 0.00023 0.00000 0.00003 0.00004 0.00206 D9 3.13186 0.00027 0.00000 0.00008 0.00008 3.13195 D10 -0.00454 0.00005 -0.00000 0.00007 0.00007 -0.00447 D11 -0.00366 0.00018 0.00001 -0.00001 0.00000 -0.00366 D12 -3.14006 -0.00005 0.00001 -0.00003 -0.00001 -3.14007 D13 -0.00412 -0.00001 0.00002 -0.00009 -0.00007 -0.00419 D14 3.14148 0.00002 0.00003 -0.00006 -0.00004 3.14144 D15 3.13805 -0.00005 -0.00000 -0.00003 -0.00003 3.13802 D16 0.00047 -0.00003 0.00000 -0.00001 -0.00000 0.00047 D17 0.00288 0.00003 -0.00001 0.00004 0.00003 0.00291 D18 -3.13117 0.00001 -0.00000 0.00005 0.00005 -3.13112 D19 3.14049 0.00001 -0.00001 0.00001 0.00001 3.14050 D20 0.00644 -0.00002 -0.00000 0.00002 0.00002 0.00646 D21 0.00327 -0.00000 0.00000 0.00001 0.00001 0.00328 D22 -3.11809 -0.00005 0.00001 0.00001 0.00001 -3.11808 D23 3.13729 0.00002 -0.00000 0.00000 -0.00000 3.13729 D24 0.01593 -0.00003 0.00000 -0.00000 0.00000 0.01593 D25 -0.00787 -0.00004 -0.00001 -0.00001 -0.00002 -0.00789 D26 3.13226 -0.00013 -0.00000 0.00001 0.00001 3.13226 D27 3.11368 0.00000 -0.00002 -0.00000 -0.00002 3.11365 D28 -0.02938 -0.00008 -0.00001 0.00001 0.00001 -0.02938 D29 0.01116 -0.00065 -0.00004 -0.00003 -0.00007 0.01109 D30 3.01094 0.00080 0.00007 0.00002 0.00009 3.01103 D31 -3.12895 -0.00056 -0.00005 -0.00005 -0.00010 -3.12905 D32 -0.12917 0.00088 0.00006 -0.00000 0.00006 -0.12911 D33 -0.02231 0.00065 0.00005 0.00000 0.00005 -0.02225 D34 3.13692 0.00056 0.00006 0.00003 0.00009 3.13701 D35 -3.02406 -0.00078 -0.00006 -0.00005 -0.00011 -3.02417 D36 0.13516 -0.00087 -0.00005 -0.00002 -0.00007 0.13509 D37 1.25664 -0.00552 -0.00000 0.00000 -0.00000 1.25664 D38 -1.92586 -0.00072 0.00001 -0.00013 -0.00012 -1.92598 D39 -2.02297 -0.00410 0.00011 0.00004 0.00015 -2.02282 D40 1.07771 0.00070 0.00012 -0.00008 0.00004 1.07775 D41 0.02034 -0.00023 -0.00003 0.00002 -0.00001 0.02032 D42 -3.12751 -0.00014 -0.00000 0.00002 0.00001 -3.12750 D43 -3.13810 -0.00015 -0.00004 -0.00001 -0.00005 -3.13814 D44 -0.00276 -0.00006 -0.00001 -0.00001 -0.00002 -0.00278 D45 3.13538 0.00012 0.00000 -0.00006 -0.00005 3.13532 D46 0.01597 0.00008 0.00000 0.00002 0.00002 0.01598 D47 0.01121 0.00004 0.00001 -0.00003 -0.00002 0.01119 D48 -3.10820 -0.00000 0.00001 0.00005 0.00005 -3.10814 D49 -0.00752 -0.00018 -0.00000 -0.00001 -0.00002 -0.00753 D50 3.12888 0.00004 -0.00000 0.00000 0.00000 3.12889 D51 3.14052 -0.00027 -0.00003 -0.00002 -0.00004 3.14047 D52 -0.00627 -0.00005 -0.00003 0.00000 -0.00003 -0.00630 D53 -0.00650 0.00004 0.00001 0.00003 0.00004 -0.00646 D54 3.13415 -0.00001 0.00000 0.00000 0.00001 3.13415 D55 3.12867 0.00013 0.00004 0.00003 0.00007 3.12873 D56 -0.01387 0.00008 0.00003 0.00000 0.00003 -0.01384 D57 0.00756 0.00001 -0.00000 -0.00002 -0.00002 0.00753 D58 -3.14101 -0.00002 -0.00001 -0.00006 -0.00007 -3.14109 D59 -3.13307 0.00005 0.00000 0.00001 0.00001 -3.13306 D60 0.00154 0.00003 -0.00000 -0.00003 -0.00004 0.00150 D61 0.00098 -0.00003 0.00000 -0.00002 -0.00002 0.00096 D62 3.13162 -0.00001 -0.00000 -0.00002 -0.00002 3.13160 D63 -3.13368 -0.00000 0.00001 0.00002 0.00003 -3.13365 D64 -0.00305 0.00002 0.00000 0.00002 0.00003 -0.00302 D65 -0.01051 0.00001 -0.00000 0.00004 0.00004 -0.01048 D66 3.10884 0.00005 -0.00000 -0.00003 -0.00003 3.10881 D67 -3.14111 -0.00002 0.00000 0.00004 0.00004 -3.14107 D68 -0.02175 0.00003 0.00000 -0.00003 -0.00003 -0.02178 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.441291D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4456 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3686 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4247 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3702 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4322 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4121 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4115 -DE/DX = 0.0 ! ! R14 R(7,20) 1.5004 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4436 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4315 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3991 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4293 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3695 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4241 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.371 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0863 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2136 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1136 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0121 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.5679 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.4191 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2845 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7155 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0917 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.3136 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5943 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8477 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3968 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.7542 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9573 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.9835 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.0492 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.0895 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9941 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 122.9163 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 121.157 -DE/DX = 0.0002 ! ! A20 A(6,7,20) 119.8924 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.4642 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3023 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 122.585 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 118.1052 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.1969 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.0012 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.8008 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.919 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0347 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0457 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0241 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.325 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6509 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1146 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.3151 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5691 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.69 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.453 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.854 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0607 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.3417 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.5855 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.2524 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.5955 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 120.1109 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0374 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9301 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.691 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.2765 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) 0.3736 -DE/DX = 0.0001 ! ! D6 D(2,1,6,7) -179.5455 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) -179.9652 -DE/DX = 0.0002 ! ! D8 D(10,1,6,7) 0.1156 -DE/DX = 0.0002 ! ! D9 D(2,1,10,9) 179.4426 -DE/DX = 0.0003 ! ! D10 D(2,1,10,11) -0.2599 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.2096 -DE/DX = 0.0002 ! ! D12 D(6,1,10,11) -179.9121 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.2362 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9937 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.7972 -DE/DX = -0.0001 ! ! D16 D(26,2,3,25) 0.027 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.165 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.4027 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9368 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.3691 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1873 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.6534 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.7535 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.9128 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.4507 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.4651 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) 178.4007 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.6836 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 0.6392 -DE/DX = -0.0006 ! ! D30 D(1,6,7,20) 172.5143 -DE/DX = 0.0008 ! ! D31 D(5,6,7,8) -179.2758 -DE/DX = -0.0006 ! ! D32 D(5,6,7,20) -7.4008 -DE/DX = 0.0009 ! ! D33 D(6,7,8,9) -1.278 -DE/DX = 0.0006 ! ! D34 D(6,7,8,15) 179.732 -DE/DX = 0.0006 ! ! D35 D(20,7,8,9) -173.2662 -DE/DX = -0.0008 ! ! D36 D(20,7,8,15) 7.7439 -DE/DX = -0.0009 ! ! D37 D(6,7,20,21) 71.9999 -DE/DX = -0.0055 ! ! D38 D(6,7,20,22) -110.3439 -DE/DX = -0.0007 ! ! D39 D(8,7,20,21) -115.9077 -DE/DX = -0.0041 ! ! D40 D(8,7,20,22) 61.7485 -DE/DX = 0.0007 ! ! D41 D(7,8,9,10) 1.1651 -DE/DX = -0.0002 ! ! D42 D(7,8,9,12) -179.1934 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) -179.7997 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) -0.1582 -DE/DX = -0.0001 ! ! D45 D(7,8,15,14) 179.6438 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) 0.9148 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) 0.6424 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.0866 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.4306 -DE/DX = -0.0002 ! ! D50 D(8,9,10,11) 179.2719 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.9383 -DE/DX = -0.0003 ! ! D52 D(12,9,10,11) -0.3592 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.3725 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.5735 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.2593 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.7947 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) 0.4329 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9669 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.5118 -DE/DX = 0.0001 ! ! D60 D(19,12,13,18) 0.0884 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0564 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.4287 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.5469 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.1745 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.6024 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.1235 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.9723 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.2463 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00810511 RMS(Int)= 0.00576277 Iteration 2 RMS(Cart)= 0.00016573 RMS(Int)= 0.00576026 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00576026 Iteration 1 RMS(Cart)= 0.00348151 RMS(Int)= 0.00245878 Iteration 2 RMS(Cart)= 0.00149131 RMS(Int)= 0.00274303 Iteration 3 RMS(Cart)= 0.00063777 RMS(Int)= 0.00300956 Iteration 4 RMS(Cart)= 0.00027258 RMS(Int)= 0.00314275 Iteration 5 RMS(Cart)= 0.00011647 RMS(Int)= 0.00320265 Iteration 6 RMS(Cart)= 0.00004976 RMS(Int)= 0.00322874 Iteration 7 RMS(Cart)= 0.00002126 RMS(Int)= 0.00323998 Iteration 8 RMS(Cart)= 0.00000908 RMS(Int)= 0.00324480 Iteration 9 RMS(Cart)= 0.00000388 RMS(Int)= 0.00324686 Iteration 10 RMS(Cart)= 0.00000166 RMS(Int)= 0.00324774 Iteration 11 RMS(Cart)= 0.00000071 RMS(Int)= 0.00324812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027751 -0.008441 0.014522 2 6 0 0.006209 0.033172 1.443532 3 6 0 1.195425 0.076461 2.119457 4 6 0 2.425637 0.075644 1.401036 5 6 0 2.439461 0.034617 0.031539 6 6 0 1.219056 -0.004462 -0.717186 7 6 0 1.187332 -0.039145 -2.129016 8 6 0 -0.039703 -0.049090 -2.827600 9 6 0 -1.277946 -0.066779 -2.085487 10 6 0 -1.236158 -0.043524 -0.687662 11 1 0 -2.171045 -0.044041 -0.130803 12 6 0 -2.514730 -0.097800 -2.801175 13 6 0 -2.537995 -0.102401 -4.170411 14 6 0 -1.318612 -0.085215 -4.905641 15 6 0 -0.110782 -0.065715 -4.257277 16 1 0 0.808591 -0.084655 -4.835655 17 1 0 -1.349354 -0.098403 -5.991620 18 1 0 -3.484738 -0.125336 -4.702729 19 1 0 -3.440396 -0.117908 -2.230978 20 6 0 2.453619 0.152792 -2.910556 21 8 0 3.306052 -0.694990 -3.078106 22 1 0 2.514451 1.119367 -3.460305 23 1 0 3.384349 0.011602 -0.500309 24 1 0 3.363402 0.100478 1.949241 25 1 0 1.208186 0.108256 3.205358 26 1 0 -0.938673 0.030933 1.981645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430019 0.000000 3 C 2.436005 1.368570 0.000000 4 C 2.819327 2.420175 1.424623 0.000000 5 C 2.467647 2.813262 2.430798 1.370182 0.000000 6 C 1.445662 2.478127 2.837895 2.439082 1.432308 7 C 2.464168 3.763426 4.250053 3.742705 2.498252 8 C 2.842438 4.272170 5.100458 4.896409 3.785226 9 C 2.444674 3.756730 4.880537 5.088483 4.279159 10 C 1.398049 2.468065 3.715765 4.217299 3.746136 11 H 2.148510 2.687923 4.051088 4.846684 4.614034 12 C 3.757818 4.938605 6.165082 6.488135 5.708398 13 C 4.880965 6.165039 7.316615 7.463938 6.515383 14 C 5.087261 6.487000 7.463145 7.336175 6.205902 15 C 4.272989 5.702866 6.510693 6.202412 4.990766 16 H 4.922347 6.331342 6.967724 6.444909 5.134543 17 H 6.150485 7.558858 8.502708 8.302543 7.116969 18 H 5.849520 7.070244 8.275680 8.498758 7.585184 19 H 4.086612 5.040231 6.360417 6.902126 6.301981 20 C 3.839176 4.996219 5.185548 4.312373 2.944501 21 O 4.598906 5.644855 5.662556 4.629440 3.309561 22 H 4.450749 5.614153 5.827626 4.972915 3.657222 23 H 3.450779 3.897539 3.414493 2.130338 1.084529 24 H 3.905755 3.395736 2.174782 1.086531 2.129692 25 H 3.423827 2.134109 1.086442 2.176885 3.405083 26 H 2.168156 1.087369 2.139028 3.414335 3.900604 6 7 8 9 10 6 C 0.000000 7 C 1.412612 0.000000 8 C 2.457705 1.411996 0.000000 9 C 2.848008 2.465817 1.443707 0.000000 10 C 2.455702 2.819721 2.451708 1.398644 0.000000 11 H 3.440668 3.907886 3.437347 2.149170 1.088166 12 C 4.277018 3.763044 2.475648 1.429268 2.470755 13 C 5.103899 4.248453 2.836802 2.436370 3.718573 14 C 4.897901 3.740525 2.440322 2.820507 4.218991 15 C 3.782124 2.493050 1.431539 2.465551 3.742875 16 H 4.139650 2.733389 2.180173 3.452156 4.624775 17 H 5.867300 4.621471 3.424710 3.906913 5.305450 18 H 6.166429 5.334760 3.923033 3.423932 4.602561 19 H 4.900503 4.629521 3.453319 2.167942 2.691844 20 C 2.521854 1.500376 2.502857 3.827993 4.312106 21 O 3.225884 2.412443 3.416726 4.732122 5.174003 22 H 3.235080 2.208105 2.879116 4.204681 4.806967 23 H 2.176186 2.735351 4.140543 4.925031 4.624632 24 H 3.423312 4.624603 5.867001 6.152164 5.303768 25 H 3.924178 5.336451 6.162675 5.848465 4.599289 26 H 3.455536 4.628426 4.893198 4.082428 2.686864 11 12 13 14 15 11 H 0.000000 12 C 2.692934 0.000000 13 C 4.056660 1.369442 0.000000 14 C 4.850507 2.420669 1.423992 0.000000 15 C 4.612259 2.810735 2.429044 1.370989 0.000000 16 H 5.569157 3.896633 3.412111 2.128355 1.086337 17 H 5.918387 3.396622 2.174784 1.086494 2.131449 18 H 4.757615 2.134849 1.086375 2.175979 3.403757 19 H 2.455085 1.087376 2.139152 3.414215 3.898069 20 C 5.399378 4.975868 5.154471 4.273961 2.904747 21 O 6.253713 5.857887 5.974711 5.009913 3.668949 22 H 5.864552 5.216188 5.246349 4.269940 2.988550 23 H 5.567947 6.332858 6.968271 6.444701 5.131932 24 H 5.914185 7.560305 8.503987 8.303322 7.114664 25 H 4.751039 7.069725 8.275278 8.497673 7.580294 26 H 2.446794 5.037449 6.357940 6.898735 6.294353 16 17 18 19 20 16 H 0.000000 17 H 2.448095 0.000000 18 H 4.295579 2.494360 0.000000 19 H 4.983909 4.302937 2.472160 0.000000 20 C 2.543326 4.900884 6.209133 5.939236 0.000000 21 O 3.114290 5.524245 7.005622 6.823871 1.213857 22 H 2.500243 4.776977 6.251654 6.205022 1.113639 23 H 5.043711 7.250830 8.053784 7.041955 2.587563 24 H 7.252320 9.236173 9.549698 7.988341 4.944498 25 H 8.053247 9.548200 9.198693 7.156411 6.241593 26 H 7.038598 7.984882 7.154559 4.901730 5.954504 21 22 23 24 25 21 O 0.000000 22 H 2.016085 0.000000 23 H 2.674031 3.278024 0.000000 24 H 5.090214 5.569743 2.451251 0.000000 25 H 6.672943 6.867295 4.298487 2.494564 0.000000 26 H 6.644225 6.536326 4.984875 4.302759 2.472338 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9534442 0.4466810 0.3069453 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3383572521 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.003084 -0.002518 -0.004447 Rot= 1.000000 0.000097 -0.000697 0.000512 Ang= 0.10 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) = -652.836992107 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220643 -0.000216328 0.000206861 2 6 0.000016369 -0.000024126 -0.000044676 3 6 -0.000009045 0.000065779 0.000032814 4 6 0.000295366 -0.000038702 -0.000016019 5 6 -0.000355571 -0.000063861 -0.000068502 6 6 0.000426235 -0.004354660 -0.000309488 7 6 -0.000281287 0.009814781 0.006076754 8 6 0.000791940 -0.000837100 -0.000887690 9 6 0.000141647 -0.000120369 -0.000043646 10 6 -0.000212102 0.000199836 0.000148104 11 1 0.000003778 -0.000000006 -0.000001947 12 6 0.000054880 0.000004023 -0.000057703 13 6 -0.000018368 0.000038571 -0.000044053 14 6 -0.000002863 -0.000016004 -0.000023303 15 6 0.000076502 0.000000072 -0.000198791 16 1 -0.000069588 -0.000052037 0.000048824 17 1 0.000005255 0.000000886 0.000000388 18 1 -0.000009898 0.000001065 0.000004545 19 1 0.000027531 -0.000024880 0.000024567 20 6 -0.006965078 -0.009071014 -0.014183956 21 8 0.003780166 0.003134253 0.006717222 22 1 0.001765234 0.001581225 0.002838736 23 1 0.000290650 0.000015802 -0.000221017 24 1 0.000004032 0.000005218 0.000010388 25 1 0.000022307 0.000000683 -0.000008794 26 1 0.000001269 -0.000043107 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.014183956 RMS 0.002703986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008790465 RMS 0.001085222 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00992 0.01432 0.01544 0.01701 0.01801 Eigenvalues --- 0.01853 0.01921 0.01945 0.01958 0.02030 Eigenvalues --- 0.02080 0.02105 0.02121 0.02162 0.02178 Eigenvalues --- 0.02205 0.02213 0.02307 0.02425 0.02488 Eigenvalues --- 0.02785 0.04469 0.13876 0.15177 0.15434 Eigenvalues --- 0.15958 0.15984 0.15995 0.16000 0.16010 Eigenvalues --- 0.16048 0.16180 0.19133 0.21200 0.21776 Eigenvalues --- 0.22052 0.22545 0.22689 0.22978 0.23796 Eigenvalues --- 0.24635 0.26498 0.28222 0.31872 0.33192 Eigenvalues --- 0.34992 0.35122 0.35131 0.35180 0.35204 Eigenvalues --- 0.35230 0.35253 0.35326 0.35934 0.36421 Eigenvalues --- 0.36825 0.38826 0.39034 0.40240 0.40292 Eigenvalues --- 0.41588 0.41728 0.44729 0.45619 0.48232 Eigenvalues --- 0.48637 0.49453 0.50257 0.50691 0.51095 Eigenvalues --- 0.849321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.58070606D-04 EMin= 9.92125938D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01875710 RMS(Int)= 0.00089317 Iteration 2 RMS(Cart)= 0.00090391 RMS(Int)= 0.00017649 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00017649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017649 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70234 0.00003 0.00000 -0.00033 -0.00033 2.70202 R2 2.73191 -0.00036 0.00000 0.00019 0.00019 2.73210 R3 2.64193 0.00040 0.00000 0.00090 0.00087 2.64280 R4 2.58622 0.00024 0.00000 0.00052 0.00052 2.58674 R5 2.05483 -0.00000 0.00000 0.00005 0.00005 2.05488 R6 2.69215 0.00017 0.00000 0.00045 0.00044 2.69259 R7 2.05308 -0.00001 0.00000 -0.00003 -0.00003 2.05305 R8 2.58927 -0.00005 0.00000 -0.00027 -0.00027 2.58900 R9 2.05325 0.00001 0.00000 -0.00004 -0.00004 2.05320 R10 2.70667 -0.00017 0.00000 -0.00023 -0.00022 2.70644 R11 2.04946 0.00036 0.00000 0.00116 0.00116 2.05062 R12 2.66945 -0.00098 0.00000 -0.00453 -0.00451 2.66494 R13 2.66829 -0.00057 0.00000 -0.00337 -0.00334 2.66494 R14 2.83530 0.00066 0.00000 0.00505 0.00505 2.84035 R15 2.72821 0.00004 0.00000 0.00031 0.00031 2.72852 R16 2.70522 0.00010 0.00000 -0.00006 -0.00006 2.70516 R17 2.64305 0.00061 0.00000 0.00093 0.00090 2.64396 R18 2.70092 -0.00000 0.00000 0.00001 0.00001 2.70094 R19 2.05634 -0.00000 0.00000 -0.00002 -0.00002 2.05631 R20 2.58787 0.00011 0.00000 0.00024 0.00023 2.58810 R21 2.05484 -0.00001 0.00000 -0.00001 -0.00001 2.05483 R22 2.69095 0.00006 0.00000 0.00065 0.00064 2.69160 R23 2.05295 0.00001 0.00000 0.00003 0.00003 2.05298 R24 2.59079 0.00000 0.00000 -0.00040 -0.00040 2.59039 R25 2.05318 -0.00000 0.00000 -0.00003 -0.00003 2.05315 R26 2.05288 -0.00008 0.00000 0.00027 0.00027 2.05315 R27 2.29386 -0.00046 0.00000 -0.00200 -0.00200 2.29186 R28 2.10447 0.00007 0.00000 0.00086 0.00086 2.10533 A1 2.07741 -0.00019 0.00000 -0.00177 -0.00176 2.07565 A2 2.12135 0.00055 0.00000 0.00244 0.00243 2.12378 A3 2.08439 -0.00036 0.00000 -0.00065 -0.00065 2.08374 A4 2.11192 -0.00004 0.00000 0.00033 0.00034 2.11225 A5 2.06443 0.00002 0.00000 0.00033 0.00033 2.06476 A6 2.10683 0.00002 0.00000 -0.00067 -0.00067 2.10617 A7 2.09588 0.00007 0.00000 0.00103 0.00102 2.09690 A8 2.09992 -0.00001 0.00000 -0.00055 -0.00055 2.09937 A9 2.08738 -0.00006 0.00000 -0.00048 -0.00048 2.08690 A10 2.10920 -0.00019 0.00000 -0.00129 -0.00129 2.10791 A11 2.08386 0.00009 0.00000 0.00042 0.00042 2.08428 A12 2.09009 0.00010 0.00000 0.00087 0.00087 2.09097 A13 2.11145 -0.00004 0.00000 -0.00010 -0.00009 2.11136 A14 2.09390 0.00007 0.00000 -0.00039 -0.00040 2.09351 A15 2.07764 -0.00003 0.00000 0.00051 0.00051 2.07815 A16 2.06048 0.00038 0.00000 0.00179 0.00177 2.06226 A17 2.07879 0.00004 0.00000 -0.00149 -0.00145 2.07734 A18 2.14392 -0.00042 0.00000 -0.00029 -0.00033 2.14359 A19 2.11083 0.00101 0.00000 0.00516 0.00501 2.11584 A20 2.09268 -0.00005 0.00000 0.00117 0.00089 2.09357 A21 2.06759 -0.00068 0.00000 -0.00047 -0.00075 2.06685 A22 2.08415 -0.00072 0.00000 -0.00276 -0.00273 2.08143 A23 2.13807 0.00048 0.00000 0.00040 0.00036 2.13843 A24 2.06081 0.00024 0.00000 0.00247 0.00245 2.06326 A25 2.08048 0.00011 0.00000 0.00041 0.00040 2.08088 A26 2.07721 -0.00021 0.00000 -0.00191 -0.00190 2.07531 A27 2.12546 0.00011 0.00000 0.00153 0.00152 2.12698 A28 2.12729 -0.00006 0.00000 -0.00024 -0.00027 2.12702 A29 2.07783 0.00003 0.00000 0.00002 0.00003 2.07786 A30 2.07803 0.00003 0.00000 0.00026 0.00027 2.07830 A31 2.11231 0.00007 0.00000 0.00005 0.00005 2.11236 A32 2.06515 -0.00007 0.00000 0.00029 0.00029 2.06544 A33 2.10572 -0.00000 0.00000 -0.00033 -0.00034 2.10539 A34 2.09630 0.00005 0.00000 0.00114 0.00113 2.09743 A35 2.09994 -0.00003 0.00000 -0.00055 -0.00055 2.09939 A36 2.08692 -0.00002 0.00000 -0.00059 -0.00059 2.08634 A37 2.10645 -0.00003 0.00000 -0.00066 -0.00066 2.10579 A38 2.08483 0.00002 0.00000 -0.00003 -0.00003 2.08480 A39 2.09185 0.00001 0.00000 0.00070 0.00070 2.09255 A40 2.11322 -0.00012 0.00000 -0.00106 -0.00105 2.11217 A41 2.08277 0.00006 0.00000 -0.00087 -0.00088 2.08189 A42 2.08697 0.00007 0.00000 0.00193 0.00193 2.08889 A43 2.18369 0.00096 0.00000 0.00019 -0.00099 2.18270 A44 1.99794 0.00038 0.00000 0.00551 0.00433 2.00227 A45 2.09404 -0.00005 0.00000 0.00463 0.00344 2.09748 D1 0.00012 -0.00004 0.00000 0.00097 0.00097 0.00109 D2 3.14029 0.00002 0.00000 0.00130 0.00130 3.14159 D3 -3.13375 -0.00013 0.00000 -0.00200 -0.00200 -3.13575 D4 0.00642 -0.00007 0.00000 -0.00167 -0.00167 0.00475 D5 0.00536 0.00009 0.00000 0.00020 0.00020 0.00556 D6 -3.13642 0.00015 0.00000 0.00087 0.00087 -3.13555 D7 3.13940 0.00018 0.00000 0.00312 0.00311 -3.14067 D8 -0.00238 0.00024 0.00000 0.00379 0.00378 0.00140 D9 3.12682 0.00041 0.00000 0.00741 0.00740 3.13422 D10 -0.00535 0.00006 0.00000 0.00308 0.00309 -0.00226 D11 -0.00703 0.00032 0.00000 0.00443 0.00442 -0.00261 D12 -3.13919 -0.00004 0.00000 0.00011 0.00011 -3.13908 D13 -0.00405 -0.00003 0.00000 -0.00173 -0.00173 -0.00578 D14 3.14113 0.00002 0.00000 -0.00070 -0.00070 3.14043 D15 3.13900 -0.00009 0.00000 -0.00207 -0.00207 3.13693 D16 0.00099 -0.00004 0.00000 -0.00104 -0.00104 -0.00005 D17 0.00236 0.00005 0.00000 0.00133 0.00133 0.00369 D18 -3.13126 0.00002 0.00000 0.00086 0.00086 -3.13039 D19 3.14039 0.00001 0.00000 0.00031 0.00031 3.14070 D20 0.00678 -0.00003 0.00000 -0.00016 -0.00016 0.00662 D21 0.00337 -0.00000 0.00000 -0.00016 -0.00016 0.00321 D22 -3.11714 -0.00007 0.00000 -0.00133 -0.00133 -3.11846 D23 3.13695 0.00003 0.00000 0.00031 0.00031 3.13727 D24 0.01645 -0.00004 0.00000 -0.00086 -0.00086 0.01559 D25 -0.00713 -0.00007 0.00000 -0.00059 -0.00059 -0.00772 D26 3.13466 -0.00013 0.00000 -0.00129 -0.00129 3.13337 D27 3.11357 -0.00000 0.00000 0.00056 0.00056 3.11413 D28 -0.02783 -0.00006 0.00000 -0.00014 -0.00014 -0.02797 D29 0.02333 -0.00082 0.00000 -0.01431 -0.01434 0.00899 D30 2.99597 0.00108 0.00000 0.02632 0.02636 3.02232 D31 -3.11845 -0.00076 0.00000 -0.01360 -0.01364 -3.13209 D32 -0.14582 0.00114 0.00000 0.02703 0.02706 -0.11876 D33 -0.03450 0.00087 0.00000 0.01663 0.01666 -0.01785 D34 3.12647 0.00077 0.00000 0.01024 0.01028 3.13675 D35 -3.00951 -0.00106 0.00000 -0.02357 -0.02358 -3.03309 D36 0.15146 -0.00116 0.00000 -0.02996 -0.02996 0.12151 D37 1.36135 -0.00879 0.00000 0.00000 0.00000 1.36136 D38 -1.91241 0.00253 0.00000 0.09070 0.09075 -1.82166 D39 -1.94505 -0.00678 0.00000 0.04017 0.04012 -1.90493 D40 1.06438 0.00454 0.00000 0.13087 0.13087 1.19524 D41 0.02472 -0.00032 0.00000 -0.00838 -0.00836 0.01636 D42 -3.12475 -0.00021 0.00000 -0.00589 -0.00588 -3.13062 D43 -3.13539 -0.00023 0.00000 -0.00229 -0.00228 -3.13767 D44 -0.00168 -0.00011 0.00000 0.00020 0.00020 -0.00147 D45 3.13294 0.00017 0.00000 0.00448 0.00448 3.13742 D46 0.01443 0.00012 0.00000 0.00446 0.00447 0.01889 D47 0.01048 0.00008 0.00000 -0.00177 -0.00178 0.00870 D48 -3.10803 0.00004 0.00000 -0.00179 -0.00179 -3.10983 D49 -0.00412 -0.00028 0.00000 -0.00216 -0.00215 -0.00627 D50 3.12804 0.00007 0.00000 0.00216 0.00216 3.13020 D51 -3.13761 -0.00040 0.00000 -0.00471 -0.00470 3.14088 D52 -0.00545 -0.00005 0.00000 -0.00039 -0.00038 -0.00583 D53 -0.00716 0.00005 0.00000 0.00092 0.00092 -0.00624 D54 3.13425 -0.00001 0.00000 0.00012 0.00012 3.13438 D55 3.12634 0.00017 0.00000 0.00348 0.00347 3.12981 D56 -0.01543 0.00011 0.00000 0.00268 0.00267 -0.01275 D57 0.00741 0.00003 0.00000 -0.00052 -0.00052 0.00689 D58 -3.14078 -0.00002 0.00000 -0.00123 -0.00123 3.14118 D59 -3.13400 0.00010 0.00000 0.00030 0.00030 -3.13371 D60 0.00099 0.00004 0.00000 -0.00041 -0.00041 0.00058 D61 0.00151 -0.00006 0.00000 -0.00107 -0.00107 0.00044 D62 3.13172 -0.00003 0.00000 0.00011 0.00011 3.13183 D63 -3.13354 -0.00000 0.00000 -0.00036 -0.00036 -3.13390 D64 -0.00333 0.00002 0.00000 0.00082 0.00082 -0.00251 D65 -0.01058 0.00000 0.00000 0.00224 0.00224 -0.00834 D66 3.10787 0.00005 0.00000 0.00222 0.00222 3.11010 D67 -3.14075 -0.00003 0.00000 0.00106 0.00106 -3.13969 D68 -0.02229 0.00002 0.00000 0.00105 0.00104 -0.02125 Item Value Threshold Converged? Maximum Force 0.003685 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.136510 0.001800 NO RMS Displacement 0.018938 0.001200 NO Predicted change in Energy=-3.912808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030640 -0.002116 0.013800 2 6 0 0.008011 0.032133 1.442712 3 6 0 1.199420 0.073612 2.115436 4 6 0 2.428456 0.076189 1.394548 5 6 0 2.437889 0.041785 0.024973 6 6 0 1.215125 0.006273 -0.719843 7 6 0 1.179244 -0.020009 -2.129369 8 6 0 -0.044819 -0.043265 -2.829276 9 6 0 -1.282481 -0.062520 -2.085913 10 6 0 -1.239987 -0.037702 -0.687657 11 1 0 -2.174392 -0.041462 -0.130025 12 6 0 -2.518438 -0.099756 -2.802744 13 6 0 -2.540339 -0.109833 -4.172097 14 6 0 -1.320834 -0.091594 -4.907757 15 6 0 -0.113617 -0.064347 -4.258977 16 1 0 0.807352 -0.080439 -4.835164 17 1 0 -1.351729 -0.109082 -5.993655 18 1 0 -3.486766 -0.138623 -4.704723 19 1 0 -3.444773 -0.120918 -2.233685 20 6 0 2.449877 0.142865 -2.915574 21 8 0 3.277736 -0.726200 -3.089525 22 1 0 2.580427 1.143320 -3.388066 23 1 0 3.381820 0.022481 -0.509960 24 1 0 3.367475 0.098730 1.940659 25 1 0 1.214776 0.100434 3.201421 26 1 0 -0.934909 0.025464 1.984274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429845 0.000000 3 C 2.436320 1.368844 0.000000 4 C 2.821303 2.421326 1.424857 0.000000 5 C 2.468945 2.813252 2.429990 1.370039 0.000000 6 C 1.445764 2.476780 2.836122 2.438793 1.432189 7 C 2.461161 3.759557 4.245885 3.740023 2.495836 8 C 2.843410 4.272981 5.100193 4.896127 3.783889 9 C 2.445312 3.758394 4.881566 5.089588 4.278770 10 C 1.398509 2.469989 3.717583 4.219718 3.747123 11 H 2.148931 2.691059 4.054373 4.850193 4.615635 12 C 3.759201 4.942088 6.167739 6.489990 5.707994 13 C 4.881795 6.167683 7.317958 7.463984 6.513151 14 C 5.088648 6.489191 7.463525 7.335147 6.203033 15 C 4.274036 5.703802 6.509703 6.200341 4.987352 16 H 4.921466 6.329562 6.963353 6.439086 5.127819 17 H 6.151930 7.560979 8.502887 8.301185 7.113920 18 H 5.850462 7.073442 8.277677 8.499241 7.583147 19 H 4.089206 5.045893 6.365628 6.906355 6.303469 20 C 3.841252 4.996962 5.184544 4.310691 2.942308 21 O 4.593504 5.639800 5.661335 4.633791 3.315908 22 H 4.438738 5.584665 5.774079 4.902577 3.589225 23 H 3.452508 3.898155 3.414409 2.130478 1.085141 24 H 3.907702 3.396820 2.175234 1.086509 2.130076 25 H 3.423814 2.134011 1.086425 2.176787 3.404302 26 H 2.168232 1.087397 2.138897 3.415052 3.900628 6 7 8 9 10 6 C 0.000000 7 C 1.410227 0.000000 8 C 2.457565 1.410228 0.000000 9 C 2.847616 2.462476 1.443872 0.000000 10 C 2.455717 2.816296 2.452548 1.399122 0.000000 11 H 3.440783 3.904447 3.438174 2.149755 1.088154 12 C 4.276589 3.759341 2.474406 1.429273 2.472222 13 C 5.102455 4.244538 2.834645 2.436515 3.719871 14 C 4.896866 3.738310 2.439392 2.822255 4.221219 15 C 3.781007 2.491723 1.431510 2.467479 3.744829 16 H 4.136383 2.731901 2.179717 3.453420 4.625499 17 H 5.866442 4.620224 3.424272 3.908634 5.307655 18 H 6.165066 5.330869 3.920891 3.423862 4.603805 19 H 4.901280 4.626294 3.452599 2.168122 2.694107 20 C 2.522797 1.503048 2.503118 3.828971 4.314083 21 O 3.225875 2.413353 3.401985 4.716279 5.162637 22 H 3.205673 2.213813 2.934647 4.251084 4.825203 23 H 2.176897 2.734160 4.138286 4.924079 4.625613 24 H 3.423365 4.622508 5.866532 6.153159 5.306162 25 H 3.922395 5.332269 6.162511 5.849679 4.601072 26 H 3.454746 4.625340 4.895636 4.085948 2.690033 11 12 13 14 15 11 H 0.000000 12 C 2.695402 0.000000 13 C 4.059179 1.369565 0.000000 14 C 4.853638 2.421859 1.424332 0.000000 15 C 4.614711 2.811589 2.428702 1.370778 0.000000 16 H 5.570517 3.897690 3.412852 2.129453 1.086478 17 H 5.921445 3.397531 2.175056 1.086478 2.131674 18 H 4.760213 2.134642 1.086390 2.175935 3.403284 19 H 2.458774 1.087369 2.139057 3.415060 3.898924 20 C 5.401585 4.975515 5.152180 4.271069 2.901580 21 O 6.241250 5.836977 5.949946 4.985533 3.647867 22 H 5.884458 5.280745 5.329854 4.365125 3.078119 23 H 5.569554 6.331259 6.964246 6.439611 5.126475 24 H 5.917742 7.561960 8.503619 8.301642 7.111967 25 H 4.754484 7.072974 8.277310 8.498527 7.579533 26 H 2.451745 5.043687 6.363695 6.903820 6.297680 16 17 18 19 20 16 H 0.000000 17 H 2.450419 0.000000 18 H 4.296493 2.494113 0.000000 19 H 4.984967 4.303295 2.471458 0.000000 20 C 2.536253 4.897987 6.206772 5.939819 0.000000 21 O 3.093066 5.499704 6.979440 6.803745 1.212799 22 H 2.595279 4.880518 6.339384 6.263699 1.114093 23 H 5.034469 7.245324 8.049812 7.042312 2.582632 24 H 7.245558 9.234036 9.549767 7.992503 4.942361 25 H 8.048939 9.548837 9.201563 7.162455 6.240585 26 H 7.039278 7.989944 7.161116 4.910399 5.956431 21 22 23 24 25 21 O 0.000000 22 H 2.017540 0.000000 23 H 2.688032 3.190926 0.000000 24 H 5.098168 5.486887 2.451846 0.000000 25 H 6.671966 6.809843 4.298431 2.494722 0.000000 26 H 6.637380 6.516843 4.985516 4.303229 2.471480 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9554414 0.4465493 0.3072913 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4811296989 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.003281 0.005536 -0.004038 Rot= 0.999999 0.000847 -0.000512 0.001092 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.837394636 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220193 -0.000123188 -0.000102387 2 6 0.000020783 0.000102045 0.000106266 3 6 -0.000014098 -0.000039015 0.000001825 4 6 -0.000018736 0.000027856 0.000032431 5 6 0.000051493 0.000038999 -0.000045949 6 6 0.000504753 -0.003387004 0.000312395 7 6 0.000148306 0.005892638 0.001259419 8 6 0.000003720 -0.000156725 -0.000013978 9 6 -0.000013873 -0.000006240 -0.000062171 10 6 -0.000048264 0.000034004 -0.000007902 11 1 0.000000753 -0.000005640 -0.000024719 12 6 -0.000044456 0.000006220 -0.000089543 13 6 -0.000026515 -0.000043463 0.000009752 14 6 -0.000009133 0.000028992 0.000036212 15 6 -0.000156431 -0.000065444 -0.000049784 16 1 -0.000051999 0.000010511 -0.000009039 17 1 0.000014090 0.000000638 -0.000000421 18 1 -0.000011834 0.000032619 0.000003013 19 1 0.000003164 0.000000789 0.000020766 20 6 -0.002782423 -0.003557508 -0.005111904 21 8 0.002131827 0.001250338 0.003505532 22 1 0.000101928 -0.000011700 0.000247311 23 1 -0.000025958 -0.000010040 -0.000011494 24 1 -0.000005612 0.000004143 0.000006599 25 1 0.000008543 -0.000023504 0.000012859 26 1 -0.000000223 -0.000000320 -0.000025092 ------------------------------------------------------------------- Cartesian Forces: Max 0.005892638 RMS 0.001205469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004631621 RMS 0.000522682 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.03D-04 DEPred=-3.91D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 9.6679D-01 5.2954D-01 Trust test= 1.03D+00 RLast= 1.77D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00973 0.01427 0.01545 0.01701 0.01801 Eigenvalues --- 0.01853 0.01920 0.01945 0.01958 0.02030 Eigenvalues --- 0.02080 0.02104 0.02121 0.02161 0.02178 Eigenvalues --- 0.02203 0.02213 0.02303 0.02426 0.02488 Eigenvalues --- 0.02786 0.04326 0.13878 0.15183 0.15435 Eigenvalues --- 0.15958 0.15985 0.15995 0.16000 0.16010 Eigenvalues --- 0.16048 0.16182 0.19256 0.21205 0.21846 Eigenvalues --- 0.22052 0.22566 0.22696 0.22981 0.23797 Eigenvalues --- 0.24642 0.26530 0.28242 0.31893 0.33189 Eigenvalues --- 0.34992 0.35122 0.35131 0.35180 0.35204 Eigenvalues --- 0.35231 0.35253 0.35326 0.35933 0.36409 Eigenvalues --- 0.36822 0.38826 0.39033 0.40240 0.40292 Eigenvalues --- 0.41588 0.41728 0.44726 0.45620 0.48250 Eigenvalues --- 0.48639 0.49518 0.50258 0.50659 0.51191 Eigenvalues --- 0.849341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.16905432D-06 EMin= 9.73104637D-03 Quartic linear search produced a step of 0.07628. Iteration 1 RMS(Cart)= 0.00291452 RMS(Int)= 0.00001817 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00001474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001474 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70202 0.00008 -0.00003 0.00016 0.00013 2.70215 R2 2.73210 -0.00018 0.00001 -0.00038 -0.00036 2.73174 R3 2.64280 0.00013 0.00007 0.00016 0.00022 2.64302 R4 2.58674 -0.00001 0.00004 -0.00005 -0.00001 2.58673 R5 2.05488 -0.00001 0.00000 -0.00003 -0.00002 2.05486 R6 2.69259 0.00000 0.00003 -0.00007 -0.00004 2.69255 R7 2.05305 0.00001 -0.00000 0.00003 0.00003 2.05307 R8 2.58900 0.00005 -0.00002 0.00012 0.00010 2.58910 R9 2.05320 -0.00000 -0.00000 -0.00000 -0.00001 2.05320 R10 2.70644 0.00000 -0.00002 0.00009 0.00007 2.70651 R11 2.05062 -0.00002 0.00009 -0.00014 -0.00006 2.05056 R12 2.66494 0.00014 -0.00034 0.00081 0.00046 2.66541 R13 2.66494 0.00026 -0.00025 0.00031 0.00006 2.66500 R14 2.84035 -0.00000 0.00039 -0.00044 -0.00005 2.84030 R15 2.72852 0.00004 0.00002 0.00002 0.00004 2.72857 R16 2.70516 0.00009 -0.00000 0.00010 0.00010 2.70526 R17 2.64396 0.00007 0.00007 -0.00003 0.00004 2.64399 R18 2.70094 0.00006 0.00000 0.00017 0.00017 2.70111 R19 2.05631 -0.00001 -0.00000 -0.00003 -0.00004 2.05628 R20 2.58810 -0.00007 0.00002 -0.00013 -0.00011 2.58799 R21 2.05483 0.00001 -0.00000 0.00001 0.00001 2.05484 R22 2.69160 -0.00003 0.00005 -0.00000 0.00004 2.69164 R23 2.05298 0.00001 0.00000 0.00002 0.00002 2.05300 R24 2.59039 0.00001 -0.00003 -0.00002 -0.00005 2.59034 R25 2.05315 0.00000 -0.00000 -0.00000 -0.00001 2.05314 R26 2.05315 -0.00004 0.00002 -0.00001 0.00001 2.05316 R27 2.29186 0.00006 -0.00015 0.00014 -0.00002 2.29184 R28 2.10533 -0.00010 0.00007 -0.00023 -0.00016 2.10517 A1 2.07565 0.00001 -0.00013 0.00018 0.00005 2.07570 A2 2.12378 -0.00000 0.00019 -0.00023 -0.00005 2.12374 A3 2.08374 -0.00000 -0.00005 0.00005 -0.00000 2.08374 A4 2.11225 0.00000 0.00003 0.00000 0.00003 2.11228 A5 2.06476 -0.00002 0.00003 -0.00012 -0.00010 2.06467 A6 2.10617 0.00002 -0.00005 0.00012 0.00007 2.10623 A7 2.09690 -0.00002 0.00008 -0.00015 -0.00008 2.09683 A8 2.09937 0.00002 -0.00004 0.00007 0.00003 2.09940 A9 2.08690 0.00000 -0.00004 0.00008 0.00005 2.08695 A10 2.10791 -0.00000 -0.00010 0.00011 0.00001 2.10792 A11 2.08428 -0.00001 0.00003 -0.00005 -0.00002 2.08426 A12 2.09097 0.00001 0.00007 -0.00006 0.00001 2.09097 A13 2.11136 -0.00002 -0.00001 -0.00001 -0.00001 2.11135 A14 2.09351 0.00004 -0.00003 -0.00011 -0.00014 2.09337 A15 2.07815 -0.00001 0.00004 0.00011 0.00014 2.07829 A16 2.06226 0.00004 0.00014 -0.00013 0.00001 2.06226 A17 2.07734 -0.00007 -0.00011 -0.00014 -0.00025 2.07709 A18 2.14359 0.00003 -0.00002 0.00027 0.00024 2.14383 A19 2.11584 0.00016 0.00038 0.00001 0.00037 2.11621 A20 2.09357 -0.00054 0.00007 -0.00211 -0.00207 2.09150 A21 2.06685 0.00052 -0.00006 0.00256 0.00247 2.06932 A22 2.08143 -0.00018 -0.00021 -0.00007 -0.00027 2.08115 A23 2.13843 0.00034 0.00003 0.00061 0.00063 2.13906 A24 2.06326 -0.00016 0.00019 -0.00053 -0.00035 2.06291 A25 2.08088 -0.00000 0.00003 -0.00005 -0.00002 2.08086 A26 2.07531 0.00008 -0.00015 0.00032 0.00018 2.07549 A27 2.12698 -0.00007 0.00012 -0.00027 -0.00016 2.12682 A28 2.12702 0.00010 -0.00002 0.00022 0.00020 2.12721 A29 2.07786 -0.00003 0.00000 0.00002 0.00002 2.07788 A30 2.07830 -0.00007 0.00002 -0.00024 -0.00022 2.07808 A31 2.11236 0.00003 0.00000 0.00006 0.00006 2.11243 A32 2.06544 -0.00003 0.00002 -0.00018 -0.00016 2.06528 A33 2.10539 0.00001 -0.00003 0.00012 0.00009 2.10548 A34 2.09743 -0.00005 0.00009 -0.00028 -0.00019 2.09724 A35 2.09939 0.00002 -0.00004 0.00009 0.00005 2.09945 A36 2.08634 0.00003 -0.00004 0.00019 0.00014 2.08648 A37 2.10579 0.00004 -0.00005 0.00015 0.00010 2.10589 A38 2.08480 -0.00001 -0.00000 0.00004 0.00003 2.08483 A39 2.09255 -0.00004 0.00005 -0.00018 -0.00013 2.09242 A40 2.11217 0.00006 -0.00008 0.00027 0.00019 2.11236 A41 2.08189 0.00000 -0.00007 0.00000 -0.00006 2.08183 A42 2.08889 -0.00007 0.00015 -0.00025 -0.00010 2.08879 A43 2.18270 0.00018 -0.00008 -0.00015 -0.00032 2.18238 A44 2.00227 -0.00002 0.00033 0.00026 0.00049 2.00276 A45 2.09748 -0.00002 0.00026 -0.00011 0.00005 2.09753 D1 0.00109 -0.00006 0.00007 -0.00086 -0.00078 0.00030 D2 3.14159 -0.00000 0.00010 -0.00001 0.00009 -3.14150 D3 -3.13575 -0.00012 -0.00015 -0.00003 -0.00018 -3.13594 D4 0.00475 -0.00006 -0.00013 0.00082 0.00069 0.00544 D5 0.00556 0.00006 0.00001 -0.00001 0.00001 0.00556 D6 -3.13555 0.00013 0.00007 0.00095 0.00102 -3.13453 D7 -3.14067 0.00012 0.00024 -0.00082 -0.00058 -3.14126 D8 0.00140 0.00019 0.00029 0.00014 0.00043 0.00183 D9 3.13422 0.00022 0.00056 -0.00055 0.00001 3.13423 D10 -0.00226 0.00003 0.00024 -0.00061 -0.00038 -0.00264 D11 -0.00261 0.00016 0.00034 0.00028 0.00061 -0.00199 D12 -3.13908 -0.00003 0.00001 0.00022 0.00023 -3.13885 D13 -0.00578 0.00002 -0.00013 0.00121 0.00108 -0.00471 D14 3.14043 0.00004 -0.00005 0.00088 0.00083 3.14125 D15 3.13693 -0.00004 -0.00016 0.00034 0.00018 3.13711 D16 -0.00005 -0.00002 -0.00008 0.00001 -0.00007 -0.00012 D17 0.00369 0.00001 0.00010 -0.00068 -0.00058 0.00311 D18 -3.13039 -0.00000 0.00007 -0.00058 -0.00052 -3.13091 D19 3.14070 -0.00001 0.00002 -0.00036 -0.00034 3.14036 D20 0.00662 -0.00002 -0.00001 -0.00026 -0.00027 0.00634 D21 0.00321 -0.00001 -0.00001 -0.00020 -0.00021 0.00301 D22 -3.11846 -0.00004 -0.00010 0.00025 0.00014 -3.11832 D23 3.13727 0.00001 0.00002 -0.00029 -0.00027 3.13700 D24 0.01559 -0.00002 -0.00007 0.00015 0.00008 0.01567 D25 -0.00772 -0.00003 -0.00005 0.00052 0.00048 -0.00724 D26 3.13337 -0.00011 -0.00010 -0.00048 -0.00058 3.13279 D27 3.11413 0.00000 0.00004 0.00008 0.00013 3.11426 D28 -0.02797 -0.00008 -0.00001 -0.00092 -0.00093 -0.02890 D29 0.00899 -0.00055 -0.00109 -0.00101 -0.00211 0.00689 D30 3.02232 0.00072 0.00201 0.00342 0.00543 3.02775 D31 -3.13209 -0.00047 -0.00104 -0.00000 -0.00104 -3.13313 D32 -0.11876 0.00080 0.00206 0.00443 0.00649 -0.11227 D33 -0.01785 0.00056 0.00127 0.00143 0.00271 -0.01514 D34 3.13675 0.00048 0.00078 0.00047 0.00126 3.13801 D35 -3.03309 -0.00062 -0.00180 -0.00260 -0.00441 -3.03750 D36 0.12151 -0.00071 -0.00229 -0.00356 -0.00585 0.11565 D37 1.36136 -0.00463 0.00000 0.00000 0.00000 1.36136 D38 -1.82166 -0.00037 0.00692 -0.00010 0.00683 -1.81483 D39 -1.90493 -0.00341 0.00306 0.00413 0.00719 -1.89774 D40 1.19524 0.00085 0.00998 0.00403 0.01402 1.20926 D41 0.01636 -0.00020 -0.00064 -0.00099 -0.00163 0.01473 D42 -3.13062 -0.00014 -0.00045 -0.00113 -0.00158 -3.13220 D43 -3.13767 -0.00012 -0.00017 -0.00007 -0.00024 -3.13791 D44 -0.00147 -0.00006 0.00002 -0.00021 -0.00019 -0.00166 D45 3.13742 0.00013 0.00034 0.00147 0.00181 3.13923 D46 0.01889 0.00007 0.00034 0.00006 0.00040 0.01929 D47 0.00870 0.00005 -0.00014 0.00052 0.00038 0.00908 D48 -3.10983 -0.00001 -0.00014 -0.00090 -0.00103 -3.11086 D49 -0.00627 -0.00016 -0.00016 0.00015 -0.00002 -0.00629 D50 3.13020 0.00004 0.00016 0.00020 0.00037 3.13057 D51 3.14088 -0.00022 -0.00036 0.00029 -0.00007 3.14081 D52 -0.00583 -0.00003 -0.00003 0.00035 0.00032 -0.00552 D53 -0.00624 0.00003 0.00007 -0.00016 -0.00009 -0.00633 D54 3.13438 0.00000 0.00001 0.00045 0.00046 3.13484 D55 3.12981 0.00009 0.00026 -0.00030 -0.00004 3.12977 D56 -0.01275 0.00007 0.00020 0.00031 0.00051 -0.01224 D57 0.00689 0.00001 -0.00004 0.00023 0.00019 0.00708 D58 3.14118 0.00001 -0.00009 0.00097 0.00088 -3.14113 D59 -3.13371 0.00004 0.00002 -0.00040 -0.00038 -3.13408 D60 0.00058 0.00003 -0.00003 0.00034 0.00031 0.00089 D61 0.00044 -0.00002 -0.00008 0.00008 0.00000 0.00044 D62 3.13183 -0.00000 0.00001 0.00046 0.00047 3.13230 D63 -3.13390 -0.00002 -0.00003 -0.00065 -0.00068 -3.13458 D64 -0.00251 0.00000 0.00006 -0.00028 -0.00021 -0.00273 D65 -0.00834 -0.00001 0.00017 -0.00047 -0.00030 -0.00864 D66 3.11010 0.00005 0.00017 0.00096 0.00113 3.11123 D67 -3.13969 -0.00003 0.00008 -0.00084 -0.00076 -3.14045 D68 -0.02125 0.00003 0.00008 0.00058 0.00066 -0.02059 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.020879 0.001800 NO RMS Displacement 0.002917 0.001200 NO Predicted change in Energy=-4.522139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030418 -0.002260 0.013183 2 6 0 0.008281 0.031713 1.442169 3 6 0 1.199683 0.073364 2.114884 4 6 0 2.428612 0.077724 1.393863 5 6 0 2.437935 0.044200 0.024214 6 6 0 1.215095 0.007587 -0.720493 7 6 0 1.178713 -0.017177 -2.130280 8 6 0 -0.045331 -0.042848 -2.830201 9 6 0 -1.282802 -0.062804 -2.086496 10 6 0 -1.239916 -0.038237 -0.688229 11 1 0 -2.174258 -0.042881 -0.130536 12 6 0 -2.519140 -0.100522 -2.802827 13 6 0 -2.541737 -0.110303 -4.172111 14 6 0 -1.322456 -0.091497 -4.908173 15 6 0 -0.114999 -0.064001 -4.259909 16 1 0 0.805673 -0.078602 -4.836623 17 1 0 -1.353670 -0.108310 -5.994069 18 1 0 -3.488426 -0.138643 -4.704319 19 1 0 -3.445140 -0.121759 -2.233212 20 6 0 2.451509 0.140463 -2.913995 21 8 0 3.275212 -0.732651 -3.087333 22 1 0 2.591476 1.142823 -3.379498 23 1 0 3.381877 0.026122 -0.510683 24 1 0 3.367659 0.100872 1.939892 25 1 0 1.215094 0.099194 3.200908 26 1 0 -0.934639 0.023851 1.983689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429914 0.000000 3 C 2.436395 1.368838 0.000000 4 C 2.821260 2.421250 1.424836 0.000000 5 C 2.468815 2.813178 2.430025 1.370091 0.000000 6 C 1.445573 2.476709 2.836182 2.438861 1.432225 7 C 2.461026 3.759613 4.246181 3.740433 2.496247 8 C 2.843713 4.273357 5.100729 4.896698 3.784425 9 C 2.445564 3.758631 4.881892 5.089916 4.279069 10 C 1.398627 2.470118 3.717733 4.219793 3.747127 11 H 2.149036 2.691179 4.054492 4.850232 4.615611 12 C 3.759428 4.942199 6.167963 6.490318 5.708388 13 C 4.882118 6.167893 7.318352 7.464569 6.513843 14 C 5.088916 6.489444 7.464027 7.335857 6.203821 15 C 4.274375 5.704214 6.510396 6.201224 4.988276 16 H 4.921939 6.330184 6.964322 6.440289 5.129044 17 H 6.152180 7.561228 8.503396 8.301916 7.114722 18 H 5.850748 7.073564 8.277974 8.499764 7.583813 19 H 4.089118 5.045602 6.365406 6.906260 6.303498 20 C 3.840404 4.995734 5.182779 4.308376 2.939817 21 O 4.590628 5.636797 5.658670 4.631906 3.314552 22 H 4.437998 5.581750 5.767934 4.893458 3.579916 23 H 3.452390 3.898052 3.414353 2.130416 1.085111 24 H 3.907656 3.396752 2.175201 1.086505 2.130122 25 H 3.423914 2.134037 1.086440 2.176810 3.404373 26 H 2.168223 1.087384 2.138924 3.415004 3.900540 6 7 8 9 10 6 C 0.000000 7 C 1.410473 0.000000 8 C 2.458065 1.410259 0.000000 9 C 2.847878 2.462327 1.443895 0.000000 10 C 2.455650 2.815975 2.452570 1.399140 0.000000 11 H 3.440685 3.904107 3.438099 2.149621 1.088136 12 C 4.276951 3.759439 2.474633 1.429364 2.472209 13 C 5.103073 4.244938 2.835016 2.436588 3.719861 14 C 4.897514 3.738724 2.439545 2.822101 4.221087 15 C 3.781764 2.492229 1.431561 2.467284 3.744730 16 H 4.137339 2.732622 2.179727 3.453285 4.625498 17 H 5.867077 4.620621 3.424339 3.908481 5.307522 18 H 6.165660 5.331287 3.921276 3.423964 4.603788 19 H 4.901309 4.626180 3.452727 2.168110 2.693875 20 C 2.521473 1.503020 2.504961 3.830294 4.314230 21 O 3.223967 2.413123 3.401169 4.714432 5.159873 22 H 3.202108 2.214057 2.942838 4.258571 4.828809 23 H 2.176995 2.734758 4.138922 4.924462 4.625649 24 H 3.423432 4.622956 5.867107 6.153485 5.306233 25 H 3.922471 5.332582 6.163045 5.849989 4.601233 26 H 3.454594 4.625222 4.895800 4.085968 2.690017 11 12 13 14 15 11 H 0.000000 12 C 2.695070 0.000000 13 C 4.058807 1.369506 0.000000 14 C 4.853220 2.421697 1.424355 0.000000 15 C 4.614404 2.811462 2.428767 1.370750 0.000000 16 H 5.570325 3.897587 3.412878 2.129370 1.086484 17 H 5.921036 3.397412 2.175095 1.086475 2.131568 18 H 4.759801 2.134630 1.086402 2.176053 3.403393 19 H 2.458171 1.087377 2.139065 3.414984 3.898805 20 C 5.401757 4.977729 5.155409 4.274735 2.905211 21 O 6.238202 5.835670 5.949871 4.986491 3.649049 22 H 5.888453 5.291205 5.343074 4.379413 3.091368 23 H 5.569552 6.331821 6.965190 6.440691 5.127666 24 H 5.917785 7.562297 8.504242 8.302420 7.112920 25 H 4.754620 7.073134 8.277625 8.498983 7.580210 26 H 2.451745 5.043495 6.363539 6.903728 6.297781 16 17 18 19 20 16 H 0.000000 17 H 2.450169 0.000000 18 H 4.296556 2.494305 0.000000 19 H 4.984879 4.303310 2.471545 0.000000 20 C 2.540327 4.901850 6.210152 5.941607 0.000000 21 O 3.096194 5.501406 6.979563 6.801900 1.212790 22 H 2.608484 4.895457 6.353151 6.273267 1.114007 23 H 5.036025 7.246448 8.050764 7.042523 2.579645 24 H 7.246871 9.234850 9.550331 7.992408 4.939749 25 H 8.049916 9.549305 9.201755 7.162140 6.238787 26 H 7.039590 7.989849 7.160844 4.909793 5.955410 21 22 23 24 25 21 O 0.000000 22 H 2.017488 0.000000 23 H 2.688166 3.178341 0.000000 24 H 5.096695 5.475768 2.451756 0.000000 25 H 6.669185 6.803333 4.298395 2.494734 0.000000 26 H 6.634034 6.515317 4.985399 4.303210 2.471568 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9557565 0.4464254 0.3073065 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4615234307 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000476 0.000790 -0.000321 Rot= 1.000000 0.000167 -0.000021 0.000184 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.837399720 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076130 0.000005349 -0.000053912 2 6 -0.000000411 0.000001911 0.000051077 3 6 -0.000020480 -0.000002005 -0.000000433 4 6 -0.000012929 0.000002577 -0.000007324 5 6 0.000010002 -0.000009049 -0.000009745 6 6 0.000443277 -0.003198284 0.000114293 7 6 0.000135008 0.005245718 0.001358682 8 6 0.000070530 -0.000015701 0.000021669 9 6 -0.000017516 -0.000009887 0.000026660 10 6 -0.000025760 -0.000003879 -0.000009661 11 1 -0.000001696 -0.000003730 -0.000002556 12 6 -0.000016307 0.000026815 -0.000030548 13 6 -0.000013562 -0.000020228 0.000010588 14 6 0.000007260 0.000018993 0.000022960 15 6 -0.000058030 -0.000000151 -0.000037311 16 1 -0.000016614 -0.000006634 0.000001223 17 1 0.000010638 -0.000013129 -0.000002550 18 1 0.000001688 0.000007440 0.000001988 19 1 0.000004501 -0.000007076 0.000013057 20 6 -0.002515238 -0.003150543 -0.004758212 21 8 0.001922364 0.001158817 0.003288647 22 1 0.000017339 -0.000032092 0.000016377 23 1 -0.000005068 0.000000201 -0.000004402 24 1 -0.000000816 0.000004432 0.000002539 25 1 0.000009453 -0.000006091 0.000000889 26 1 -0.000003762 0.000006226 -0.000013992 ------------------------------------------------------------------- Cartesian Forces: Max 0.005245718 RMS 0.001101270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004284867 RMS 0.000477179 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 14 out of 61 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= -5.08D-06 DEPred=-4.52D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 9.6679D-01 6.4988D-02 Trust test= 1.12D+00 RLast= 2.17D-02 DXMaxT set to 5.75D-01 ITU= 1 1 0 Eigenvalues --- 0.00985 0.01405 0.01544 0.01699 0.01802 Eigenvalues --- 0.01853 0.01924 0.01944 0.01958 0.02029 Eigenvalues --- 0.02079 0.02106 0.02131 0.02158 0.02177 Eigenvalues --- 0.02200 0.02213 0.02305 0.02427 0.02488 Eigenvalues --- 0.02788 0.04304 0.13861 0.15183 0.15412 Eigenvalues --- 0.15934 0.15982 0.15995 0.16001 0.16010 Eigenvalues --- 0.16046 0.16179 0.18899 0.21114 0.21699 Eigenvalues --- 0.22049 0.22569 0.22663 0.22919 0.23823 Eigenvalues --- 0.24645 0.25708 0.27974 0.31992 0.33167 Eigenvalues --- 0.34988 0.35087 0.35128 0.35131 0.35181 Eigenvalues --- 0.35206 0.35232 0.35272 0.35900 0.36278 Eigenvalues --- 0.36826 0.38822 0.38982 0.40244 0.40297 Eigenvalues --- 0.41588 0.41728 0.44783 0.45623 0.48175 Eigenvalues --- 0.48463 0.48977 0.50105 0.50374 0.50988 Eigenvalues --- 0.849351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.94527805D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06374 -0.06374 Iteration 1 RMS(Cart)= 0.00046044 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70215 0.00002 0.00001 0.00006 0.00007 2.70222 R2 2.73174 -0.00005 -0.00002 -0.00010 -0.00012 2.73161 R3 2.64302 0.00004 0.00001 0.00002 0.00004 2.64306 R4 2.58673 -0.00001 -0.00000 -0.00004 -0.00004 2.58669 R5 2.05486 -0.00000 -0.00000 -0.00001 -0.00001 2.05485 R6 2.69255 0.00001 -0.00000 0.00001 0.00001 2.69256 R7 2.05307 0.00000 0.00000 0.00000 0.00000 2.05308 R8 2.58910 0.00001 0.00001 0.00001 0.00002 2.58912 R9 2.05320 0.00000 -0.00000 0.00000 0.00000 2.05320 R10 2.70651 -0.00001 0.00000 -0.00002 -0.00001 2.70650 R11 2.05056 -0.00000 -0.00000 -0.00001 -0.00002 2.05055 R12 2.66541 0.00002 0.00003 0.00016 0.00019 2.66560 R13 2.66500 0.00000 0.00000 -0.00008 -0.00008 2.66493 R14 2.84030 0.00006 -0.00000 0.00012 0.00012 2.84042 R15 2.72857 0.00004 0.00000 0.00009 0.00009 2.72866 R16 2.70526 0.00003 0.00001 0.00004 0.00004 2.70530 R17 2.64399 0.00001 0.00000 -0.00005 -0.00005 2.64394 R18 2.70111 0.00001 0.00001 0.00003 0.00004 2.70115 R19 2.05628 0.00000 -0.00000 0.00000 -0.00000 2.05628 R20 2.58799 -0.00002 -0.00001 -0.00004 -0.00004 2.58795 R21 2.05484 0.00000 0.00000 0.00001 0.00001 2.05485 R22 2.69164 0.00000 0.00000 0.00002 0.00002 2.69166 R23 2.05300 -0.00000 0.00000 -0.00001 -0.00001 2.05300 R24 2.59034 -0.00001 -0.00000 -0.00004 -0.00004 2.59030 R25 2.05314 0.00000 -0.00000 0.00001 0.00001 2.05315 R26 2.05316 -0.00001 0.00000 -0.00001 -0.00001 2.05315 R27 2.29184 0.00000 -0.00000 0.00000 0.00000 2.29184 R28 2.10517 -0.00003 -0.00001 -0.00006 -0.00007 2.10509 A1 2.07570 0.00001 0.00000 0.00009 0.00010 2.07580 A2 2.12374 -0.00002 -0.00000 -0.00014 -0.00014 2.12359 A3 2.08374 0.00001 -0.00000 0.00005 0.00005 2.08378 A4 2.11228 -0.00001 0.00000 -0.00005 -0.00005 2.11223 A5 2.06467 -0.00001 -0.00001 -0.00007 -0.00007 2.06459 A6 2.10623 0.00002 0.00000 0.00012 0.00013 2.10636 A7 2.09683 -0.00001 -0.00000 -0.00004 -0.00005 2.09678 A8 2.09940 0.00001 0.00000 0.00008 0.00008 2.09948 A9 2.08695 -0.00001 0.00000 -0.00003 -0.00003 2.08692 A10 2.10792 0.00001 0.00000 0.00007 0.00007 2.10800 A11 2.08426 -0.00001 -0.00000 -0.00005 -0.00005 2.08421 A12 2.09097 -0.00000 0.00000 -0.00002 -0.00002 2.09095 A13 2.11135 -0.00002 -0.00000 -0.00004 -0.00004 2.11131 A14 2.09337 0.00002 -0.00001 0.00002 0.00001 2.09338 A15 2.07829 0.00000 0.00001 0.00002 0.00003 2.07832 A16 2.06226 0.00001 0.00000 -0.00003 -0.00003 2.06223 A17 2.07709 -0.00006 -0.00002 -0.00003 -0.00005 2.07705 A18 2.14383 0.00004 0.00002 0.00006 0.00008 2.14391 A19 2.11621 0.00011 0.00002 0.00001 0.00003 2.11624 A20 2.09150 -0.00015 -0.00013 -0.00054 -0.00067 2.09082 A21 2.06932 0.00015 0.00016 0.00053 0.00069 2.07001 A22 2.08115 -0.00009 -0.00002 -0.00002 -0.00004 2.08112 A23 2.13906 0.00013 0.00004 0.00014 0.00018 2.13925 A24 2.06291 -0.00004 -0.00002 -0.00012 -0.00014 2.06277 A25 2.08086 0.00001 -0.00000 0.00002 0.00002 2.08088 A26 2.07549 0.00002 0.00001 0.00006 0.00007 2.07556 A27 2.12682 -0.00002 -0.00001 -0.00008 -0.00009 2.12673 A28 2.12721 0.00002 0.00001 -0.00002 -0.00001 2.12720 A29 2.07788 -0.00001 0.00000 0.00003 0.00003 2.07791 A30 2.07808 -0.00001 -0.00001 -0.00001 -0.00002 2.07806 A31 2.11243 0.00000 0.00000 0.00001 0.00002 2.11244 A32 2.06528 -0.00002 -0.00001 -0.00010 -0.00011 2.06517 A33 2.10548 0.00001 0.00001 0.00008 0.00009 2.10557 A34 2.09724 -0.00001 -0.00001 -0.00005 -0.00006 2.09718 A35 2.09945 0.00000 0.00000 0.00003 0.00003 2.09947 A36 2.08648 0.00001 0.00001 0.00003 0.00004 2.08651 A37 2.10589 0.00002 0.00001 0.00005 0.00006 2.10594 A38 2.08483 0.00000 0.00000 0.00005 0.00005 2.08488 A39 2.09242 -0.00002 -0.00001 -0.00010 -0.00011 2.09232 A40 2.11236 0.00001 0.00001 0.00005 0.00006 2.11243 A41 2.08183 0.00000 -0.00000 -0.00006 -0.00007 2.08176 A42 2.08879 -0.00001 -0.00001 0.00000 -0.00000 2.08879 A43 2.18238 0.00009 -0.00002 0.00016 0.00013 2.18252 A44 2.00276 0.00003 0.00003 -0.00000 0.00003 2.00279 A45 2.09753 -0.00001 0.00000 -0.00015 -0.00015 2.09738 D1 0.00030 -0.00003 -0.00005 -0.00001 -0.00006 0.00025 D2 -3.14150 0.00000 0.00001 -0.00009 -0.00008 -3.14159 D3 -3.13594 -0.00010 -0.00001 -0.00013 -0.00014 -3.13607 D4 0.00544 -0.00007 0.00004 -0.00020 -0.00016 0.00528 D5 0.00556 0.00005 0.00000 0.00001 0.00001 0.00557 D6 -3.13453 0.00011 0.00006 0.00001 0.00008 -3.13445 D7 -3.14126 0.00012 -0.00004 0.00012 0.00008 -3.14118 D8 0.00183 0.00018 0.00003 0.00013 0.00015 0.00199 D9 3.13423 0.00021 0.00000 0.00011 0.00011 3.13434 D10 -0.00264 0.00004 -0.00002 0.00008 0.00005 -0.00258 D11 -0.00199 0.00014 0.00004 -0.00000 0.00004 -0.00196 D12 -3.13885 -0.00004 0.00001 -0.00004 -0.00003 -3.13888 D13 -0.00471 -0.00000 0.00007 0.00006 0.00012 -0.00458 D14 3.14125 0.00002 0.00005 0.00004 0.00009 3.14135 D15 3.13711 -0.00004 0.00001 0.00014 0.00015 3.13725 D16 -0.00012 -0.00002 -0.00000 0.00012 0.00011 -0.00000 D17 0.00311 0.00002 -0.00004 -0.00010 -0.00014 0.00297 D18 -3.13091 0.00000 -0.00003 -0.00014 -0.00017 -3.13109 D19 3.14036 0.00000 -0.00002 -0.00008 -0.00010 3.14026 D20 0.00634 -0.00002 -0.00002 -0.00012 -0.00014 0.00620 D21 0.00301 -0.00000 -0.00001 0.00009 0.00008 0.00309 D22 -3.11832 -0.00004 0.00001 -0.00003 -0.00002 -3.11834 D23 3.13700 0.00002 -0.00002 0.00014 0.00012 3.13712 D24 0.01567 -0.00002 0.00001 0.00001 0.00001 0.01569 D25 -0.00724 -0.00003 0.00003 -0.00005 -0.00002 -0.00726 D26 3.13279 -0.00010 -0.00004 -0.00006 -0.00009 3.13270 D27 3.11426 0.00000 0.00001 0.00008 0.00009 3.11434 D28 -0.02890 -0.00006 -0.00006 0.00007 0.00001 -0.02889 D29 0.00689 -0.00051 -0.00013 -0.00028 -0.00041 0.00647 D30 3.02775 0.00062 0.00035 -0.00029 0.00006 3.02780 D31 -3.13313 -0.00044 -0.00007 -0.00027 -0.00034 -3.13347 D32 -0.11227 0.00069 0.00041 -0.00028 0.00013 -0.11214 D33 -0.01514 0.00051 0.00017 0.00030 0.00048 -0.01467 D34 3.13801 0.00044 0.00008 0.00027 0.00035 3.13836 D35 -3.03750 -0.00059 -0.00028 0.00039 0.00010 -3.03739 D36 0.11565 -0.00066 -0.00037 0.00035 -0.00002 0.11563 D37 1.36136 -0.00428 0.00000 0.00000 -0.00000 1.36136 D38 -1.81483 -0.00054 0.00044 0.00015 0.00058 -1.81425 D39 -1.89774 -0.00319 0.00046 -0.00005 0.00041 -1.89733 D40 1.20926 0.00056 0.00089 0.00010 0.00100 1.21025 D41 0.01473 -0.00018 -0.00010 -0.00017 -0.00028 0.01445 D42 -3.13220 -0.00012 -0.00010 -0.00027 -0.00037 -3.13257 D43 -3.13791 -0.00011 -0.00002 -0.00014 -0.00015 -3.13807 D44 -0.00166 -0.00005 -0.00001 -0.00023 -0.00024 -0.00191 D45 3.13923 0.00010 0.00012 0.00005 0.00017 3.13940 D46 0.01929 0.00007 0.00003 0.00032 0.00035 0.01963 D47 0.00908 0.00003 0.00002 0.00002 0.00004 0.00913 D48 -3.11086 0.00000 -0.00007 0.00028 0.00022 -3.11064 D49 -0.00629 -0.00014 -0.00000 0.00003 0.00003 -0.00626 D50 3.13057 0.00004 0.00002 0.00006 0.00009 3.13066 D51 3.14081 -0.00021 -0.00000 0.00012 0.00012 3.14092 D52 -0.00552 -0.00003 0.00002 0.00016 0.00018 -0.00534 D53 -0.00633 0.00003 -0.00001 0.00033 0.00033 -0.00600 D54 3.13484 -0.00001 0.00003 -0.00003 0.00000 3.13484 D55 3.12977 0.00010 -0.00000 0.00024 0.00024 3.13001 D56 -0.01224 0.00006 0.00003 -0.00012 -0.00009 -0.01233 D57 0.00708 0.00000 0.00001 -0.00021 -0.00020 0.00688 D58 -3.14113 -0.00001 0.00006 -0.00010 -0.00005 -3.14118 D59 -3.13408 0.00004 -0.00002 0.00015 0.00013 -3.13395 D60 0.00089 0.00003 0.00002 0.00027 0.00029 0.00118 D61 0.00044 -0.00002 0.00000 -0.00001 -0.00001 0.00043 D62 3.13230 -0.00001 0.00003 -0.00030 -0.00027 3.13203 D63 -3.13458 -0.00001 -0.00004 -0.00012 -0.00016 -3.13474 D64 -0.00273 0.00000 -0.00001 -0.00041 -0.00043 -0.00315 D65 -0.00864 0.00001 -0.00002 0.00010 0.00008 -0.00855 D66 3.11123 0.00003 0.00007 -0.00017 -0.00009 3.11113 D67 -3.14045 -0.00001 -0.00005 0.00040 0.00035 -3.14010 D68 -0.02059 0.00002 0.00004 0.00013 0.00017 -0.02042 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002481 0.001800 NO RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-1.900931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030305 -0.002170 0.012982 2 6 0 0.008275 0.031684 1.442013 3 6 0 1.199640 0.073155 2.114763 4 6 0 2.428562 0.077593 1.393719 5 6 0 2.437964 0.044166 0.024058 6 6 0 1.215143 0.007676 -0.720673 7 6 0 1.178676 -0.016879 -2.130560 8 6 0 -0.045348 -0.042837 -2.830423 9 6 0 -1.282813 -0.062712 -2.086608 10 6 0 -1.239859 -0.038125 -0.688370 11 1 0 -2.174186 -0.042793 -0.130652 12 6 0 -2.519272 -0.100265 -2.802781 13 6 0 -2.542074 -0.110350 -4.172037 14 6 0 -1.322846 -0.091783 -4.908211 15 6 0 -0.115315 -0.064210 -4.260136 16 1 0 0.805270 -0.079086 -4.836972 17 1 0 -1.354095 -0.109090 -5.994103 18 1 0 -3.488831 -0.138603 -4.704124 19 1 0 -3.445137 -0.121439 -2.232936 20 6 0 2.452027 0.140779 -2.913492 21 8 0 3.275812 -0.732302 -3.086616 22 1 0 2.592715 1.143371 -3.378185 23 1 0 3.381923 0.026169 -0.510794 24 1 0 3.367588 0.100759 1.939783 25 1 0 1.215101 0.098813 3.200792 26 1 0 -0.934729 0.023896 1.983377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429952 0.000000 3 C 2.436374 1.368819 0.000000 4 C 2.821139 2.421204 1.424841 0.000000 5 C 2.468729 2.813208 2.430090 1.370102 0.000000 6 C 1.445507 2.476756 2.836235 2.438838 1.432217 7 C 2.461022 3.759718 4.246330 3.740547 2.496380 8 C 2.843736 4.273422 5.100815 4.896745 3.784503 9 C 2.445552 3.758588 4.881860 5.089860 4.279079 10 C 1.398646 2.470069 3.717674 4.219692 3.747093 11 H 2.149071 2.691088 4.054385 4.850102 4.615563 12 C 3.759402 4.942082 6.167870 6.490247 5.708420 13 C 4.882118 6.167820 7.318330 7.464596 6.513975 14 C 5.088894 6.489412 7.464068 7.335944 6.203987 15 C 4.274414 5.704294 6.510554 6.201411 4.988516 16 H 4.922008 6.330334 6.964577 6.440586 5.129375 17 H 6.152148 7.561196 8.503439 8.302003 7.114875 18 H 5.850735 7.073453 8.277911 8.499762 7.583930 19 H 4.088943 5.045270 6.365085 6.905982 6.303358 20 C 3.840138 4.995423 5.182316 4.307739 2.939172 21 O 4.590318 5.636396 5.658056 4.631109 3.313787 22 H 4.437625 5.581172 5.767018 4.892228 3.578750 23 H 3.452310 3.898074 3.414398 2.130425 1.085103 24 H 3.907536 3.396695 2.175174 1.086505 2.130120 25 H 3.423940 2.134067 1.086442 2.176798 3.404412 26 H 2.168206 1.087379 2.138977 3.415012 3.900564 6 7 8 9 10 6 C 0.000000 7 C 1.410572 0.000000 8 C 2.458136 1.410218 0.000000 9 C 2.847897 2.462308 1.443945 0.000000 10 C 2.455642 2.815968 2.452605 1.399114 0.000000 11 H 3.440673 3.904099 3.438127 2.149583 1.088135 12 C 4.276994 3.759475 2.474745 1.429386 2.472143 13 C 5.103187 4.245038 2.835160 2.436600 3.719800 14 C 4.897627 3.738792 2.439591 2.822037 4.220998 15 C 3.781941 2.492337 1.431584 2.467241 3.744702 16 H 4.137564 2.732758 2.179703 3.453240 4.625487 17 H 5.867169 4.620648 3.424336 3.908420 5.307437 18 H 6.165764 5.331384 3.921416 3.423983 4.603721 19 H 4.901206 4.626128 3.452786 2.168065 2.693673 20 C 2.521122 1.503084 2.505493 3.830689 4.314302 21 O 3.223602 2.413266 3.401632 4.714810 5.159918 22 H 3.201542 2.214103 2.943893 4.259404 4.829044 23 H 2.176999 2.734921 4.139036 4.924515 4.625639 24 H 3.423407 4.623081 5.867164 6.153437 5.306134 25 H 3.922525 5.332732 6.163144 5.849980 4.601214 26 H 3.454577 4.625216 4.895724 4.085761 2.689829 11 12 13 14 15 11 H 0.000000 12 C 2.694932 0.000000 13 C 4.058657 1.369483 0.000000 14 C 4.853067 2.421641 1.424365 0.000000 15 C 4.614331 2.811440 2.428796 1.370727 0.000000 16 H 5.570272 3.897559 3.412892 2.129346 1.086480 17 H 5.920895 3.397389 2.175137 1.086479 2.131486 18 H 4.759634 2.134624 1.086399 2.176082 3.403420 19 H 2.457865 1.087381 2.139101 3.414981 3.898785 20 C 5.401829 4.978371 5.156360 4.275822 2.906323 21 O 6.238240 5.836354 5.950863 4.987597 3.650101 22 H 5.888701 5.292460 5.344911 4.381575 3.093463 23 H 5.569525 6.331926 6.965420 6.440966 5.128002 24 H 5.917649 7.562238 8.504295 8.302546 7.113145 25 H 4.754560 7.073052 8.277604 8.499026 7.580371 26 H 2.451493 5.043163 6.363230 6.903478 6.297670 16 17 18 19 20 16 H 0.000000 17 H 2.450043 0.000000 18 H 4.296568 2.494396 0.000000 19 H 4.984853 4.303368 2.471633 0.000000 20 C 2.541638 4.902975 6.211136 5.942092 0.000000 21 O 3.097421 5.502537 6.980630 6.802432 1.212792 22 H 2.611019 4.897856 6.355058 6.274312 1.113967 23 H 5.036471 7.246712 8.050988 7.042464 2.578915 24 H 7.247223 9.234981 9.550355 7.992133 4.939043 25 H 8.050172 9.549350 9.201686 7.161825 6.238287 26 H 7.039557 7.989601 7.160482 4.909233 5.955091 21 22 23 24 25 21 O 0.000000 22 H 2.017371 0.000000 23 H 2.687266 3.176936 0.000000 24 H 5.095793 5.474327 2.451754 0.000000 25 H 6.668492 6.802342 4.298402 2.494664 0.000000 26 H 6.633651 6.514786 4.985416 4.303225 2.471737 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9557206 0.4464166 0.3072975 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4523844207 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000013 0.000017 -0.000037 Rot= 1.000000 -0.000006 0.000005 -0.000015 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) = -652.837399938 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023543 0.000000247 -0.000007884 2 6 -0.000003071 -0.000000756 0.000009211 3 6 -0.000002491 0.000004280 0.000000310 4 6 -0.000004808 -0.000001878 -0.000003556 5 6 0.000001095 0.000003401 -0.000000034 6 6 0.000422653 -0.003184947 0.000058829 7 6 0.000214737 0.005182552 0.001442368 8 6 0.000033509 0.000009556 0.000008349 9 6 -0.000006524 0.000003646 0.000017677 10 6 -0.000011822 -0.000001492 -0.000010540 11 1 0.000000688 -0.000000218 0.000000973 12 6 -0.000003044 -0.000003846 -0.000009495 13 6 -0.000006910 -0.000000611 0.000004243 14 6 0.000003722 -0.000000419 0.000006927 15 6 -0.000015535 -0.000005026 -0.000012399 16 1 -0.000006398 0.000000873 -0.000000985 17 1 0.000002109 -0.000001278 -0.000000920 18 1 0.000001354 0.000002532 -0.000000384 19 1 0.000001936 -0.000000428 0.000003840 20 6 -0.002537902 -0.003131162 -0.004791380 21 8 0.001887488 0.001138054 0.003289939 22 1 0.000001354 -0.000010036 -0.000001774 23 1 -0.000001079 -0.000001322 0.000001029 24 1 0.000000939 -0.000000559 0.000000999 25 1 0.000005638 -0.000002353 -0.000000685 26 1 -0.000001180 0.000001189 -0.000004657 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182552 RMS 0.001098944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004259708 RMS 0.000473787 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 14 out of 61 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= -2.18D-07 DEPred=-1.90D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.24D-03 DXMaxT set to 5.75D-01 ITU= 0 1 1 0 Eigenvalues --- 0.01021 0.01420 0.01543 0.01703 0.01802 Eigenvalues --- 0.01853 0.01920 0.01944 0.01960 0.02034 Eigenvalues --- 0.02070 0.02107 0.02137 0.02163 0.02176 Eigenvalues --- 0.02212 0.02216 0.02303 0.02428 0.02493 Eigenvalues --- 0.02785 0.04234 0.13881 0.14989 0.15197 Eigenvalues --- 0.15709 0.15988 0.15995 0.16001 0.16011 Eigenvalues --- 0.16017 0.16192 0.18172 0.21015 0.21409 Eigenvalues --- 0.22038 0.22375 0.22565 0.22838 0.23818 Eigenvalues --- 0.24422 0.24677 0.27998 0.31882 0.32856 Eigenvalues --- 0.34639 0.34995 0.35123 0.35131 0.35182 Eigenvalues --- 0.35206 0.35232 0.35272 0.35821 0.36173 Eigenvalues --- 0.36836 0.38718 0.38964 0.40251 0.40300 Eigenvalues --- 0.41582 0.41726 0.44751 0.45602 0.47486 Eigenvalues --- 0.48447 0.48909 0.50151 0.50338 0.50910 Eigenvalues --- 0.849321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.88154157D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15878 -0.18861 0.02983 Iteration 1 RMS(Cart)= 0.00013480 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70222 0.00000 0.00001 0.00001 0.00002 2.70223 R2 2.73161 -0.00002 -0.00001 -0.00003 -0.00004 2.73157 R3 2.64306 0.00003 -0.00000 0.00002 0.00002 2.64308 R4 2.58669 0.00000 -0.00001 0.00000 -0.00001 2.58669 R5 2.05485 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R6 2.69256 0.00000 0.00000 -0.00001 -0.00000 2.69256 R7 2.05308 -0.00000 -0.00000 -0.00000 -0.00000 2.05308 R8 2.58912 0.00000 0.00000 -0.00000 -0.00000 2.58912 R9 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 R10 2.70650 -0.00001 -0.00000 0.00000 -0.00000 2.70650 R11 2.05055 -0.00000 -0.00000 -0.00001 -0.00001 2.05054 R12 2.66560 -0.00002 0.00002 0.00004 0.00006 2.66565 R13 2.66493 -0.00003 -0.00001 -0.00003 -0.00004 2.66488 R14 2.84042 0.00002 0.00002 0.00005 0.00007 2.84049 R15 2.72866 0.00001 0.00001 0.00003 0.00005 2.72871 R16 2.70530 0.00001 0.00000 0.00002 0.00003 2.70533 R17 2.64394 0.00002 -0.00001 -0.00002 -0.00003 2.64391 R18 2.70115 0.00000 0.00000 0.00001 0.00002 2.70116 R19 2.05628 -0.00000 0.00000 -0.00000 -0.00000 2.05628 R20 2.58795 -0.00000 -0.00000 -0.00001 -0.00001 2.58793 R21 2.05485 -0.00000 0.00000 -0.00000 0.00000 2.05485 R22 2.69166 0.00000 0.00000 0.00000 0.00000 2.69166 R23 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 R24 2.59030 -0.00001 -0.00001 -0.00001 -0.00002 2.59028 R25 2.05315 0.00000 0.00000 0.00000 0.00000 2.05315 R26 2.05315 -0.00000 -0.00000 -0.00001 -0.00001 2.05314 R27 2.29184 -0.00001 0.00000 -0.00001 -0.00001 2.29183 R28 2.10509 -0.00001 -0.00001 -0.00002 -0.00002 2.10507 A1 2.07580 -0.00000 0.00001 0.00003 0.00004 2.07584 A2 2.12359 0.00000 -0.00002 -0.00003 -0.00005 2.12354 A3 2.08378 -0.00000 0.00001 0.00001 0.00001 2.08380 A4 2.11223 -0.00001 -0.00001 -0.00001 -0.00002 2.11221 A5 2.06459 -0.00000 -0.00001 -0.00003 -0.00004 2.06456 A6 2.10636 0.00001 0.00002 0.00004 0.00006 2.10642 A7 2.09678 0.00000 -0.00001 -0.00001 -0.00002 2.09676 A8 2.09948 0.00000 0.00001 0.00004 0.00005 2.09953 A9 2.08692 -0.00001 -0.00001 -0.00003 -0.00003 2.08689 A10 2.10800 0.00000 0.00001 0.00002 0.00003 2.10802 A11 2.08421 -0.00000 -0.00001 -0.00001 -0.00002 2.08419 A12 2.09095 -0.00000 -0.00000 -0.00000 -0.00001 2.09095 A13 2.11131 -0.00001 -0.00001 -0.00000 -0.00001 2.11131 A14 2.09338 0.00001 0.00001 -0.00001 -0.00001 2.09337 A15 2.07832 0.00001 0.00000 0.00001 0.00001 2.07833 A16 2.06223 0.00001 -0.00001 -0.00002 -0.00002 2.06221 A17 2.07705 -0.00006 0.00000 -0.00001 -0.00001 2.07704 A18 2.14391 0.00005 0.00001 0.00002 0.00003 2.14394 A19 2.11624 0.00012 -0.00001 0.00001 0.00000 2.11625 A20 2.09082 -0.00003 -0.00005 -0.00010 -0.00014 2.09068 A21 2.07001 0.00002 0.00004 0.00008 0.00012 2.07012 A22 2.08112 -0.00007 0.00000 -0.00001 -0.00001 2.08111 A23 2.13925 0.00007 0.00001 0.00006 0.00007 2.13932 A24 2.06277 0.00000 -0.00001 -0.00005 -0.00006 2.06271 A25 2.08088 0.00000 0.00000 0.00001 0.00001 2.08089 A26 2.07556 -0.00000 0.00001 0.00001 0.00002 2.07558 A27 2.12673 0.00000 -0.00001 -0.00002 -0.00003 2.12670 A28 2.12720 0.00002 -0.00001 -0.00000 -0.00001 2.12720 A29 2.07791 -0.00001 0.00000 -0.00000 -0.00000 2.07791 A30 2.07806 -0.00001 0.00000 0.00001 0.00001 2.07807 A31 2.11244 0.00000 0.00000 0.00001 0.00002 2.11246 A32 2.06517 -0.00000 -0.00001 -0.00003 -0.00005 2.06513 A33 2.10557 0.00000 0.00001 0.00002 0.00003 2.10560 A34 2.09718 -0.00000 -0.00000 -0.00002 -0.00003 2.09715 A35 2.09947 0.00000 0.00000 0.00002 0.00003 2.09950 A36 2.08651 -0.00000 0.00000 0.00000 0.00000 2.08652 A37 2.10594 0.00001 0.00001 0.00002 0.00002 2.10597 A38 2.08488 0.00000 0.00001 0.00001 0.00001 2.08490 A39 2.09232 -0.00001 -0.00001 -0.00003 -0.00004 2.09228 A40 2.11243 -0.00000 0.00000 0.00002 0.00003 2.11245 A41 2.08176 0.00001 -0.00001 0.00001 -0.00000 2.08176 A42 2.08879 -0.00000 0.00000 -0.00003 -0.00002 2.08876 A43 2.18252 0.00005 0.00003 0.00004 0.00007 2.18258 A44 2.00279 0.00004 -0.00001 -0.00002 -0.00003 2.00276 A45 2.09738 0.00002 -0.00002 -0.00002 -0.00004 2.09734 D1 0.00025 -0.00003 0.00001 -0.00005 -0.00004 0.00020 D2 -3.14159 0.00000 -0.00002 -0.00001 -0.00003 3.14157 D3 -3.13607 -0.00010 -0.00002 -0.00003 -0.00004 -3.13612 D4 0.00528 -0.00007 -0.00005 0.00001 -0.00003 0.00525 D5 0.00557 0.00005 0.00000 0.00002 0.00002 0.00559 D6 -3.13445 0.00011 -0.00002 0.00002 0.00000 -3.13445 D7 -3.14118 0.00012 0.00003 -0.00001 0.00002 -3.14116 D8 0.00199 0.00018 0.00001 -0.00001 0.00000 0.00199 D9 3.13434 0.00021 0.00002 -0.00002 0.00000 3.13434 D10 -0.00258 0.00004 0.00002 -0.00004 -0.00002 -0.00260 D11 -0.00196 0.00014 -0.00001 0.00001 -0.00000 -0.00196 D12 -3.13888 -0.00004 -0.00001 -0.00001 -0.00002 -3.13890 D13 -0.00458 -0.00001 -0.00001 0.00002 0.00001 -0.00457 D14 3.14135 0.00001 -0.00001 0.00010 0.00009 3.14144 D15 3.13725 -0.00004 0.00002 -0.00002 -0.00000 3.13725 D16 -0.00000 -0.00002 0.00002 0.00006 0.00008 0.00008 D17 0.00297 0.00002 -0.00000 0.00005 0.00004 0.00302 D18 -3.13109 0.00001 -0.00001 0.00005 0.00004 -3.13104 D19 3.14026 0.00000 -0.00001 -0.00003 -0.00003 3.14023 D20 0.00620 -0.00001 -0.00001 -0.00002 -0.00004 0.00617 D21 0.00309 -0.00001 0.00002 -0.00009 -0.00007 0.00302 D22 -3.11834 -0.00004 -0.00001 0.00003 0.00002 -3.11832 D23 3.13712 0.00001 0.00003 -0.00009 -0.00007 3.13705 D24 0.01569 -0.00002 -0.00000 0.00002 0.00002 0.01571 D25 -0.00726 -0.00003 -0.00002 0.00005 0.00004 -0.00722 D26 3.13270 -0.00010 0.00000 0.00005 0.00005 3.13275 D27 3.11434 0.00000 0.00001 -0.00006 -0.00005 3.11429 D28 -0.02889 -0.00006 0.00003 -0.00007 -0.00004 -0.02892 D29 0.00647 -0.00050 -0.00000 0.00001 0.00001 0.00648 D30 3.02780 0.00061 -0.00015 -0.00005 -0.00021 3.02760 D31 -3.13347 -0.00043 -0.00002 0.00001 -0.00001 -3.13348 D32 -0.11214 0.00068 -0.00017 -0.00005 -0.00022 -0.11236 D33 -0.01467 0.00050 -0.00001 -0.00002 -0.00002 -0.01469 D34 3.13836 0.00043 0.00002 0.00005 0.00007 3.13842 D35 -3.03739 -0.00060 0.00015 0.00006 0.00020 -3.03719 D36 0.11563 -0.00066 0.00017 0.00012 0.00030 0.11593 D37 1.36136 -0.00426 -0.00000 0.00000 -0.00000 1.36136 D38 -1.81425 -0.00055 -0.00011 0.00005 -0.00006 -1.81431 D39 -1.89733 -0.00317 -0.00015 -0.00007 -0.00022 -1.89754 D40 1.21025 0.00054 -0.00026 -0.00001 -0.00027 1.20998 D41 0.01445 -0.00018 0.00000 0.00002 0.00003 0.01448 D42 -3.13257 -0.00011 -0.00001 0.00007 0.00006 -3.13251 D43 -3.13807 -0.00011 -0.00002 -0.00004 -0.00006 -3.13813 D44 -0.00191 -0.00005 -0.00003 0.00000 -0.00003 -0.00193 D45 3.13940 0.00010 -0.00003 -0.00001 -0.00004 3.13937 D46 0.01963 0.00006 0.00004 -0.00012 -0.00008 0.01955 D47 0.00913 0.00003 -0.00000 0.00006 0.00005 0.00918 D48 -3.11064 -0.00000 0.00007 -0.00006 0.00001 -3.11063 D49 -0.00626 -0.00014 0.00000 -0.00002 -0.00002 -0.00628 D50 3.13066 0.00003 0.00000 0.00000 0.00000 3.13066 D51 3.14092 -0.00021 0.00002 -0.00007 -0.00005 3.14088 D52 -0.00534 -0.00003 0.00002 -0.00005 -0.00003 -0.00536 D53 -0.00600 0.00003 0.00005 -0.00009 -0.00004 -0.00604 D54 3.13484 -0.00000 -0.00001 0.00003 0.00001 3.13485 D55 3.13001 0.00010 0.00004 -0.00005 -0.00001 3.13000 D56 -0.01233 0.00007 -0.00003 0.00007 0.00004 -0.01229 D57 0.00688 0.00001 -0.00004 0.00012 0.00008 0.00696 D58 -3.14118 -0.00001 -0.00003 0.00015 0.00011 -3.14107 D59 -3.13395 0.00004 0.00003 -0.00000 0.00003 -3.13392 D60 0.00118 0.00002 0.00004 0.00002 0.00006 0.00124 D61 0.00043 -0.00002 -0.00000 -0.00005 -0.00006 0.00038 D62 3.13203 -0.00001 -0.00006 -0.00000 -0.00006 3.13197 D63 -3.13474 -0.00001 -0.00001 -0.00008 -0.00009 -3.13483 D64 -0.00315 0.00001 -0.00006 -0.00003 -0.00009 -0.00324 D65 -0.00855 0.00000 0.00002 -0.00003 -0.00001 -0.00856 D66 3.11113 0.00004 -0.00005 0.00008 0.00003 3.11116 D67 -3.14010 -0.00001 0.00008 -0.00009 -0.00001 -3.14011 D68 -0.02042 0.00002 0.00001 0.00003 0.00004 -0.02038 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.636818D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4455 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3986 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3688 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4248 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3701 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4322 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0851 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4106 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4102 -DE/DX = 0.0 ! ! R14 R(7,20) 1.5031 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4439 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4316 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3991 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4294 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3695 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4244 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3707 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0865 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2128 -DE/DX = 0.0 ! ! R28 R(20,22) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9344 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.6729 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.392 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0219 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2926 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6856 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1365 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.2914 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5717 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7793 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4166 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9694 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.9418 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.0789 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.157 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0061 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 122.8369 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.2517 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 119.7953 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.6027 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.2393 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 122.5698 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 118.1878 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.2257 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.9206 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.8529 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.8798 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0556 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0641 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0341 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3257 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6402 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1596 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.291 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5484 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.6618 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4548 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.8809 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0332 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.2763 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.6788 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.0489 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.7514 -DE/DX = 0.0 ! ! A45 A(21,20,22) 120.1712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0141 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 180.0004 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.6838 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.3025 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) 0.319 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.591 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) -179.9762 -DE/DX = 0.0001 ! ! D8 D(10,1,6,7) 0.1139 -DE/DX = 0.0002 ! ! D9 D(2,1,10,9) 179.5844 -DE/DX = 0.0002 ! ! D10 D(2,1,10,11) -0.1481 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.1121 -DE/DX = 0.0001 ! ! D12 D(6,1,10,11) -179.8446 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.2626 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9858 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.7514 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.0002 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.1703 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.398 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9237 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.3554 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1769 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.6677 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.7435 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.8989 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.4157 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.4906 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) 178.4387 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.655 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 0.371 -DE/DX = -0.0005 ! ! D30 D(1,6,7,20) 173.4804 -DE/DX = 0.0006 ! ! D31 D(5,6,7,8) -179.5346 -DE/DX = -0.0004 ! ! D32 D(5,6,7,20) -6.4251 -DE/DX = 0.0007 ! ! D33 D(6,7,8,9) -0.8403 -DE/DX = 0.0005 ! ! D34 D(6,7,8,15) 179.8146 -DE/DX = 0.0004 ! ! D35 D(20,7,8,9) -174.0298 -DE/DX = -0.0006 ! ! D36 D(20,7,8,15) 6.6251 -DE/DX = -0.0007 ! ! D37 D(6,7,20,21) 78.0 -DE/DX = -0.0043 ! ! D38 D(6,7,20,22) -103.9488 -DE/DX = -0.0005 ! ! D39 D(8,7,20,21) -108.7087 -DE/DX = -0.0032 ! ! D40 D(8,7,20,22) 69.3425 -DE/DX = 0.0005 ! ! D41 D(7,8,9,10) 0.8281 -DE/DX = -0.0002 ! ! D42 D(7,8,9,12) -179.483 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) -179.7981 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) -0.1092 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.8746 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) 1.125 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) 0.5229 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.2267 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.3589 -DE/DX = -0.0001 ! ! D50 D(8,9,10,11) 179.3736 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.9617 -DE/DX = -0.0002 ! ! D52 D(12,9,10,11) -0.3058 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.344 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.6132 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.3363 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.7065 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) 0.394 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9762 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.5622 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.0675 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0249 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.4519 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.6076 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.1806 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.4899 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.2547 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.9145 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.1698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00824403 RMS(Int)= 0.00576350 Iteration 2 RMS(Cart)= 0.00016720 RMS(Int)= 0.00576086 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00576086 Iteration 1 RMS(Cart)= 0.00353955 RMS(Int)= 0.00245953 Iteration 2 RMS(Cart)= 0.00151599 RMS(Int)= 0.00274388 Iteration 3 RMS(Cart)= 0.00064835 RMS(Int)= 0.00301054 Iteration 4 RMS(Cart)= 0.00027712 RMS(Int)= 0.00314382 Iteration 5 RMS(Cart)= 0.00011842 RMS(Int)= 0.00320377 Iteration 6 RMS(Cart)= 0.00005060 RMS(Int)= 0.00322989 Iteration 7 RMS(Cart)= 0.00002162 RMS(Int)= 0.00324115 Iteration 8 RMS(Cart)= 0.00000924 RMS(Int)= 0.00324597 Iteration 9 RMS(Cart)= 0.00000395 RMS(Int)= 0.00324803 Iteration 10 RMS(Cart)= 0.00000169 RMS(Int)= 0.00324892 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00324929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030260 -0.006388 0.015100 2 6 0 0.006443 0.032771 1.444062 3 6 0 1.196791 0.078723 2.118175 4 6 0 2.426487 0.082774 1.398614 5 6 0 2.437637 0.043913 0.029121 6 6 0 1.215967 0.002009 -0.717347 7 6 0 1.183404 -0.031103 -2.127602 8 6 0 -0.041381 -0.049337 -2.827179 9 6 0 -1.279905 -0.067747 -2.084893 10 6 0 -1.238842 -0.044069 -0.687015 11 1 0 -2.173805 -0.046823 -0.130353 12 6 0 -2.515739 -0.100942 -2.802384 13 6 0 -2.537289 -0.107397 -4.171613 14 6 0 -1.317318 -0.089294 -4.906432 15 6 0 -0.110400 -0.066364 -4.257077 16 1 0 0.810619 -0.082385 -4.833183 17 1 0 -1.347460 -0.103638 -5.992400 18 1 0 -3.483576 -0.131959 -4.704715 19 1 0 -3.442189 -0.120931 -2.233448 20 6 0 2.455777 0.144658 -2.908355 21 8 0 3.243920 -0.742220 -3.160738 22 1 0 2.584218 1.152011 -3.366237 23 1 0 3.382377 0.024796 -0.504303 24 1 0 3.364807 0.109613 1.945728 25 1 0 1.210889 0.108602 3.204115 26 1 0 -0.937286 0.026143 1.984172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429969 0.000000 3 C 2.436355 1.368747 0.000000 4 C 2.820933 2.420987 1.424759 0.000000 5 C 2.468449 2.812985 2.430033 1.370090 0.000000 6 C 1.445556 2.477010 2.836624 2.439092 1.432287 7 C 2.462674 3.761130 4.247218 3.740644 2.496033 8 C 2.842626 4.272298 5.099608 4.895422 3.783209 9 C 2.444452 3.757434 4.880702 5.088695 4.278041 10 C 1.398233 2.469439 3.717053 4.219073 3.746610 11 H 2.148855 2.690464 4.053709 4.849456 4.615091 12 C 3.758292 4.940808 6.166609 6.489047 5.707393 13 C 4.880980 6.166524 7.317065 7.463422 6.512983 14 C 5.087717 6.488144 7.462847 7.334800 6.202992 15 C 4.273350 5.703198 6.509504 6.200393 4.987599 16 H 4.921250 6.329594 6.963941 6.440000 5.128853 17 H 6.150978 7.559935 8.502229 8.300874 7.113890 18 H 5.849599 7.072116 8.276596 8.498563 7.582934 19 H 4.087830 5.043884 6.363696 6.904689 6.302281 20 C 3.840545 4.995526 5.182219 4.307513 2.939259 21 O 4.620352 5.682081 5.721155 4.704944 3.382794 22 H 4.428411 5.571050 5.758097 4.885893 3.574608 23 H 3.452078 3.897835 3.414247 2.130300 1.085099 24 H 3.907334 3.396496 2.175083 1.086508 2.130104 25 H 3.423958 2.134064 1.086442 2.176736 3.404362 26 H 2.168179 1.087377 2.138926 3.414828 3.900339 6 7 8 9 10 6 C 0.000000 7 C 1.411020 0.000000 8 C 2.456614 1.410616 0.000000 9 C 2.846827 2.463952 1.444047 0.000000 10 C 2.455429 2.818285 2.452396 1.398681 0.000000 11 H 3.440567 3.906418 3.438040 2.149354 1.088135 12 C 4.275934 3.760833 2.475021 1.429399 2.471535 13 C 5.102045 4.245864 2.835566 2.436594 3.719193 14 C 4.896356 3.738836 2.439857 2.821869 4.220388 15 C 3.780690 2.491955 1.431664 2.467008 3.744225 16 H 4.136610 2.731624 2.179689 3.453057 4.625199 17 H 5.865876 4.620303 3.424531 3.908256 5.306830 18 H 6.164637 5.332202 3.921820 3.423997 4.603093 19 H 4.900214 4.627676 3.452990 2.168034 2.692973 20 C 2.521506 1.503130 2.505996 3.831256 4.315110 21 O 3.261385 2.412216 3.374100 4.698654 5.167386 22 H 3.195503 2.212749 2.937276 4.249835 4.819193 23 H 2.176979 2.733808 4.138039 4.923789 4.625342 24 H 3.423603 4.622806 5.865835 6.152293 5.305520 25 H 3.922913 5.333617 6.161951 5.848825 4.600585 26 H 3.454748 4.626801 4.894635 4.084543 2.689072 11 12 13 14 15 11 H 0.000000 12 C 2.694364 0.000000 13 C 4.058026 1.369414 0.000000 14 C 4.852454 2.421439 1.424295 0.000000 15 C 4.613879 2.811225 2.428741 1.370708 0.000000 16 H 5.569979 3.897326 3.412739 2.129209 1.086476 17 H 5.920276 3.397217 2.175080 1.086481 2.131443 18 H 4.758943 2.134604 1.086397 2.176047 3.403380 19 H 2.457092 1.087381 2.139044 3.414809 3.898573 20 C 5.402498 4.978706 5.156555 4.275896 2.906689 21 O 6.246484 5.806318 5.903156 4.927338 3.593077 22 H 5.877664 5.281798 5.335221 4.374360 3.088527 23 H 5.569212 6.331252 6.964846 6.440411 5.127486 24 H 5.916993 7.561066 8.503158 8.301443 7.112160 25 H 4.753839 7.071753 8.276283 8.497762 7.579301 26 H 2.450616 5.041705 6.361724 6.902041 6.296467 16 17 18 19 20 16 H 0.000000 17 H 2.449804 0.000000 18 H 4.296402 2.494379 0.000000 19 H 4.984625 4.303244 2.471637 0.000000 20 C 2.542254 4.902815 6.211226 5.942393 0.000000 21 O 3.025460 5.432023 6.929321 6.778638 1.213022 22 H 2.611766 4.891981 6.344937 6.262681 1.113963 23 H 5.036331 7.246175 8.050424 7.041724 2.579229 24 H 7.246680 9.233894 9.549193 7.990861 4.938591 25 H 8.049525 9.548093 9.200297 7.160372 6.238055 26 H 7.038699 7.988166 7.158896 4.907596 5.955144 21 22 23 24 25 21 O 0.000000 22 H 2.016321 0.000000 23 H 2.768417 3.177788 0.000000 24 H 5.178439 5.469267 2.451561 0.000000 25 H 6.735612 6.792957 4.298226 2.494574 0.000000 26 H 6.674052 6.503495 4.985178 4.303075 2.471784 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9531413 0.4467852 0.3072601 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3311673977 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.003093 -0.003165 -0.004554 Rot= 1.000000 -0.000045 -0.000722 0.000294 Ang= -0.09 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) = -652.836335129 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244227 -0.000185626 0.000224008 2 6 -0.000007459 -0.000028811 -0.000050873 3 6 0.000005710 0.000052414 0.000031764 4 6 0.000247456 -0.000028347 0.000010234 5 6 -0.000365856 -0.000081426 -0.000063097 6 6 0.000138909 -0.003362478 -0.000243530 7 6 0.000285743 0.007761482 0.005589795 8 6 0.000756505 -0.000906667 -0.000935186 9 6 0.000134757 -0.000083753 -0.000008791 10 6 -0.000190587 0.000191579 0.000111412 11 1 0.000002490 -0.000008314 -0.000000709 12 6 0.000041847 0.000010375 -0.000065608 13 6 -0.000026665 0.000034847 -0.000035468 14 6 -0.000008400 -0.000013252 0.000016894 15 6 0.000089646 -0.000024873 -0.000259321 16 1 -0.000123287 -0.000046441 0.000074667 17 1 0.000007392 -0.000000104 0.000001209 18 1 -0.000011511 0.000000625 0.000006752 19 1 0.000026914 -0.000021074 0.000025085 20 6 -0.006882919 -0.006352575 -0.012985511 21 8 0.003450213 0.001932294 0.005769095 22 1 0.001888051 0.001167711 0.002998693 23 1 0.000269605 0.000016485 -0.000218850 24 1 0.000003695 0.000016025 0.000011219 25 1 0.000021851 -0.000001515 -0.000007927 26 1 0.000001672 -0.000038583 0.000004045 ------------------------------------------------------------------- Cartesian Forces: Max 0.012985511 RMS 0.002334575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007373855 RMS 0.000943557 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01021 0.01422 0.01543 0.01703 0.01802 Eigenvalues --- 0.01853 0.01920 0.01944 0.01960 0.02034 Eigenvalues --- 0.02070 0.02107 0.02137 0.02163 0.02176 Eigenvalues --- 0.02212 0.02216 0.02303 0.02429 0.02493 Eigenvalues --- 0.02785 0.04245 0.13883 0.14992 0.15195 Eigenvalues --- 0.15709 0.15988 0.15995 0.16001 0.16011 Eigenvalues --- 0.16016 0.16191 0.18173 0.21013 0.21409 Eigenvalues --- 0.22037 0.22357 0.22557 0.22837 0.23817 Eigenvalues --- 0.24421 0.24676 0.27999 0.31873 0.32856 Eigenvalues --- 0.34639 0.34995 0.35123 0.35131 0.35182 Eigenvalues --- 0.35206 0.35232 0.35272 0.35821 0.36173 Eigenvalues --- 0.36836 0.38718 0.38964 0.40251 0.40300 Eigenvalues --- 0.41581 0.41726 0.44748 0.45601 0.47480 Eigenvalues --- 0.48446 0.48908 0.50150 0.50338 0.50904 Eigenvalues --- 0.849321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.00110821D-04 EMin= 1.02119652D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02025152 RMS(Int)= 0.00101156 Iteration 2 RMS(Cart)= 0.00099029 RMS(Int)= 0.00019888 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00019887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019887 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70225 0.00002 0.00000 0.00003 0.00002 2.70227 R2 2.73170 -0.00034 0.00000 -0.00081 -0.00080 2.73090 R3 2.64228 0.00033 0.00000 0.00122 0.00120 2.64347 R4 2.58656 0.00021 0.00000 0.00039 0.00038 2.58694 R5 2.05484 0.00000 0.00000 -0.00003 -0.00003 2.05482 R6 2.69240 0.00013 0.00000 0.00032 0.00032 2.69272 R7 2.05308 -0.00001 0.00000 -0.00003 -0.00003 2.05305 R8 2.58909 -0.00002 0.00000 -0.00014 -0.00014 2.58896 R9 2.05320 0.00001 0.00000 0.00002 0.00002 2.05322 R10 2.70663 -0.00018 0.00000 -0.00031 -0.00031 2.70632 R11 2.05054 0.00034 0.00000 0.00102 0.00102 2.05156 R12 2.66644 -0.00079 0.00000 -0.00294 -0.00291 2.66353 R13 2.66568 -0.00039 0.00000 -0.00358 -0.00355 2.66213 R14 2.84050 0.00050 0.00000 0.00573 0.00573 2.84623 R15 2.72885 0.00008 0.00000 0.00124 0.00124 2.73009 R16 2.70545 0.00013 0.00000 0.00049 0.00049 2.70594 R17 2.64312 0.00052 0.00000 0.00029 0.00026 2.64339 R18 2.70117 0.00000 0.00000 0.00038 0.00038 2.70155 R19 2.05628 -0.00000 0.00000 -0.00006 -0.00006 2.05622 R20 2.58782 0.00007 0.00000 -0.00014 -0.00015 2.58767 R21 2.05485 -0.00001 0.00000 0.00001 0.00001 2.05486 R22 2.69153 0.00005 0.00000 0.00068 0.00067 2.69220 R23 2.05299 0.00001 0.00000 -0.00003 -0.00003 2.05297 R24 2.59026 0.00000 0.00000 -0.00066 -0.00066 2.58960 R25 2.05315 -0.00000 0.00000 0.00003 0.00003 2.05318 R26 2.05314 -0.00014 0.00000 0.00001 0.00001 2.05315 R27 2.29228 -0.00037 0.00000 -0.00199 -0.00199 2.29029 R28 2.10508 0.00004 0.00000 0.00033 0.00033 2.10542 A1 2.07607 -0.00013 0.00000 -0.00087 -0.00087 2.07520 A2 2.12318 0.00047 0.00000 0.00134 0.00134 2.12451 A3 2.08392 -0.00034 0.00000 -0.00045 -0.00046 2.08346 A4 2.11227 -0.00004 0.00000 -0.00007 -0.00006 2.11220 A5 2.06453 0.00002 0.00000 -0.00029 -0.00029 2.06424 A6 2.10639 0.00002 0.00000 0.00036 0.00036 2.10674 A7 2.09666 0.00005 0.00000 0.00061 0.00060 2.09726 A8 2.09958 -0.00000 0.00000 0.00031 0.00031 2.09990 A9 2.08694 -0.00005 0.00000 -0.00093 -0.00092 2.08601 A10 2.10803 -0.00017 0.00000 -0.00076 -0.00076 2.10727 A11 2.08418 0.00007 0.00000 0.00001 0.00001 2.08420 A12 2.09094 0.00009 0.00000 0.00075 0.00075 2.09169 A13 2.11161 -0.00001 0.00000 -0.00021 -0.00021 2.11140 A14 2.09320 0.00007 0.00000 -0.00040 -0.00040 2.09279 A15 2.07819 -0.00005 0.00000 0.00061 0.00061 2.07880 A16 2.06171 0.00030 0.00000 0.00131 0.00129 2.06301 A17 2.07874 0.00010 0.00000 -0.00137 -0.00133 2.07741 A18 2.14273 -0.00040 0.00000 0.00006 0.00003 2.14276 A19 2.11298 0.00083 0.00000 0.00478 0.00461 2.11760 A20 2.09077 0.00014 0.00000 -0.00215 -0.00243 2.08834 A21 2.07018 -0.00076 0.00000 0.00252 0.00225 2.07243 A22 2.08280 -0.00068 0.00000 -0.00293 -0.00290 2.07990 A23 2.13807 0.00050 0.00000 0.00199 0.00195 2.14003 A24 2.06224 0.00017 0.00000 0.00101 0.00100 2.06323 A25 2.08098 0.00014 0.00000 0.00064 0.00063 2.08161 A26 2.07580 -0.00017 0.00000 -0.00125 -0.00124 2.07455 A27 2.12638 0.00003 0.00000 0.00063 0.00063 2.12701 A28 2.12667 -0.00003 0.00000 -0.00030 -0.00033 2.12635 A29 2.07816 0.00002 0.00000 0.00008 0.00009 2.07825 A30 2.07832 0.00002 0.00000 0.00025 0.00026 2.07858 A31 2.11250 0.00007 0.00000 0.00033 0.00033 2.11284 A32 2.06510 -0.00007 0.00000 -0.00062 -0.00062 2.06449 A33 2.10558 -0.00000 0.00000 0.00028 0.00028 2.10586 A34 2.09706 0.00003 0.00000 0.00042 0.00042 2.09748 A35 2.09955 -0.00003 0.00000 -0.00006 -0.00005 2.09949 A36 2.08656 -0.00001 0.00000 -0.00036 -0.00036 2.08620 A37 2.10598 -0.00000 0.00000 -0.00005 -0.00005 2.10593 A38 2.08489 0.00001 0.00000 0.00024 0.00024 2.08513 A39 2.09227 -0.00001 0.00000 -0.00018 -0.00018 2.09209 A40 2.11274 -0.00011 0.00000 -0.00045 -0.00044 2.11229 A41 2.08163 0.00006 0.00000 -0.00101 -0.00101 2.08062 A42 2.08860 0.00005 0.00000 0.00148 0.00148 2.09008 A43 2.18043 0.00092 0.00000 0.00132 -0.00002 2.18042 A44 2.00076 0.00028 0.00000 0.00505 0.00371 2.00448 A45 2.09523 -0.00010 0.00000 0.00404 0.00270 2.09793 D1 0.00092 -0.00003 0.00000 0.00008 0.00009 0.00101 D2 3.14147 0.00002 0.00000 0.00097 0.00097 -3.14075 D3 -3.13366 -0.00010 0.00000 -0.00268 -0.00266 -3.13632 D4 0.00689 -0.00005 0.00000 -0.00179 -0.00178 0.00511 D5 0.00444 0.00007 0.00000 0.00028 0.00027 0.00471 D6 -3.13717 0.00012 0.00000 0.00148 0.00147 -3.13570 D7 3.13918 0.00014 0.00000 0.00298 0.00296 -3.14105 D8 -0.00243 0.00019 0.00000 0.00418 0.00416 0.00173 D9 3.12922 0.00034 0.00000 0.00776 0.00774 3.13696 D10 -0.00347 0.00004 0.00000 0.00272 0.00272 -0.00076 D11 -0.00533 0.00027 0.00000 0.00499 0.00498 -0.00035 D12 -3.13802 -0.00003 0.00000 -0.00005 -0.00004 -3.13807 D13 -0.00443 -0.00002 0.00000 -0.00084 -0.00083 -0.00527 D14 3.14112 0.00001 0.00000 0.00109 0.00108 -3.14098 D15 3.13823 -0.00007 0.00000 -0.00175 -0.00174 3.13649 D16 0.00060 -0.00003 0.00000 0.00018 0.00018 0.00078 D17 0.00246 0.00004 0.00000 0.00125 0.00125 0.00371 D18 -3.13118 0.00001 0.00000 0.00070 0.00070 -3.13048 D19 3.14012 0.00000 0.00000 -0.00065 -0.00065 3.13947 D20 0.00648 -0.00003 0.00000 -0.00120 -0.00120 0.00528 D21 0.00311 0.00001 0.00000 -0.00089 -0.00090 0.00222 D22 -3.11738 -0.00006 0.00000 -0.00070 -0.00070 -3.11808 D23 3.13672 0.00003 0.00000 -0.00034 -0.00034 3.13637 D24 0.01623 -0.00003 0.00000 -0.00015 -0.00015 0.01608 D25 -0.00646 -0.00006 0.00000 0.00013 0.00014 -0.00633 D26 3.13515 -0.00011 0.00000 -0.00112 -0.00111 3.13403 D27 3.11420 0.00000 0.00000 -0.00007 -0.00007 3.11414 D28 -0.02737 -0.00004 0.00000 -0.00132 -0.00132 -0.02869 D29 0.01876 -0.00068 0.00000 -0.01620 -0.01624 0.00253 D30 3.01255 0.00086 0.00000 0.02489 0.02485 3.03740 D31 -3.12285 -0.00063 0.00000 -0.01494 -0.01497 -3.13782 D32 -0.12907 0.00091 0.00000 0.02615 0.02612 -0.10295 D33 -0.02697 0.00073 0.00000 0.01900 0.01902 -0.00795 D34 3.12785 0.00065 0.00000 0.01293 0.01298 3.14082 D35 -3.02246 -0.00087 0.00000 -0.02123 -0.02131 -3.04377 D36 0.13236 -0.00095 0.00000 -0.02729 -0.02736 0.10500 D37 1.46607 -0.00737 0.00000 0.00000 0.00001 1.46608 D38 -1.80078 0.00275 0.00000 0.09635 0.09640 -1.70438 D39 -1.81972 -0.00574 0.00000 0.04029 0.04025 -1.77947 D40 1.19662 0.00439 0.00000 0.13665 0.13664 1.33325 D41 0.01888 -0.00028 0.00000 -0.00971 -0.00970 0.00917 D42 -3.12977 -0.00018 0.00000 -0.00672 -0.00670 -3.13647 D43 -3.13537 -0.00020 0.00000 -0.00391 -0.00391 -3.13929 D44 -0.00083 -0.00010 0.00000 -0.00091 -0.00092 -0.00174 D45 3.13698 0.00015 0.00000 0.00545 0.00545 -3.14076 D46 0.01799 0.00011 0.00000 0.00419 0.00419 0.02218 D47 0.00846 0.00007 0.00000 -0.00052 -0.00051 0.00795 D48 -3.11052 0.00004 0.00000 -0.00177 -0.00177 -3.11230 D49 -0.00287 -0.00023 0.00000 -0.00224 -0.00223 -0.00510 D50 3.12982 0.00007 0.00000 0.00279 0.00280 3.13261 D51 -3.13721 -0.00034 0.00000 -0.00532 -0.00531 3.14067 D52 -0.00452 -0.00004 0.00000 -0.00028 -0.00029 -0.00480 D53 -0.00675 0.00005 0.00000 0.00088 0.00088 -0.00587 D54 3.13495 -0.00001 0.00000 0.00066 0.00066 3.13562 D55 3.12761 0.00015 0.00000 0.00395 0.00396 3.13156 D56 -0.01388 0.00010 0.00000 0.00374 0.00374 -0.01013 D57 0.00683 0.00003 0.00000 0.00058 0.00058 0.00741 D58 -3.14076 -0.00002 0.00000 0.00082 0.00082 -3.13994 D59 -3.13487 0.00009 0.00000 0.00080 0.00080 -3.13407 D60 0.00073 0.00004 0.00000 0.00103 0.00104 0.00176 D61 0.00092 -0.00005 0.00000 -0.00204 -0.00204 -0.00112 D62 3.13209 -0.00003 0.00000 -0.00092 -0.00092 3.13116 D63 -3.13472 -0.00000 0.00000 -0.00228 -0.00228 -3.13700 D64 -0.00356 0.00002 0.00000 -0.00116 -0.00116 -0.00472 D65 -0.00867 -0.00000 0.00000 0.00200 0.00200 -0.00667 D66 3.11023 0.00004 0.00000 0.00323 0.00323 3.11346 D67 -3.13979 -0.00002 0.00000 0.00088 0.00087 -3.13891 D68 -0.02089 0.00002 0.00000 0.00211 0.00211 -0.01878 Item Value Threshold Converged? Maximum Force 0.003714 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.157630 0.001800 NO RMS Displacement 0.020398 0.001200 NO Predicted change in Energy=-4.138286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032216 0.000500 0.012993 2 6 0 0.008002 0.032026 1.442062 3 6 0 1.200208 0.075098 2.113488 4 6 0 2.428669 0.082755 1.391522 5 6 0 2.436137 0.051708 0.021877 6 6 0 1.212462 0.013502 -0.721182 7 6 0 1.175782 -0.010244 -2.129983 8 6 0 -0.046020 -0.043178 -2.830450 9 6 0 -1.284082 -0.062738 -2.086147 10 6 0 -1.242066 -0.037358 -0.688189 11 1 0 -2.176415 -0.043649 -0.130583 12 6 0 -2.520014 -0.102553 -2.803535 13 6 0 -2.542038 -0.115218 -4.172636 14 6 0 -1.322371 -0.097788 -4.908666 15 6 0 -0.115393 -0.066921 -4.260494 16 1 0 0.806112 -0.080482 -4.835894 17 1 0 -1.353039 -0.117964 -5.994541 18 1 0 -3.488480 -0.144008 -4.705219 19 1 0 -3.446039 -0.122726 -2.233903 20 6 0 2.454768 0.138854 -2.911322 21 8 0 3.219795 -0.765087 -3.169180 22 1 0 2.659041 1.169177 -3.282823 23 1 0 3.380127 0.035883 -0.514075 24 1 0 3.368052 0.106595 1.936964 25 1 0 1.217413 0.098161 3.199532 26 1 0 -0.934509 0.021073 1.984197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429982 0.000000 3 C 2.436496 1.368950 0.000000 4 C 2.821890 2.421726 1.424925 0.000000 5 C 2.468901 2.813033 2.429590 1.370017 0.000000 6 C 1.445132 2.476023 2.835365 2.438743 1.432123 7 C 2.460025 3.758325 4.244400 3.738900 2.494561 8 C 2.843812 4.273515 5.099960 4.895405 3.782311 9 C 2.444904 3.758553 4.881356 5.089192 4.277487 10 C 1.398866 2.470921 3.718432 4.220654 3.747173 11 H 2.149454 2.692697 4.056050 4.851761 4.616056 12 C 3.759334 4.943083 6.168365 6.490170 5.707030 13 C 4.881812 6.168405 7.318195 7.463710 6.511837 14 C 5.088898 6.489876 7.463507 7.334525 6.201531 15 C 4.274828 5.704749 6.509886 6.199994 4.986289 16 H 4.921489 6.329484 6.962286 6.437394 5.125660 17 H 6.152160 7.561613 8.502734 8.300333 7.112238 18 H 5.850484 7.074280 8.278078 8.499078 7.581875 19 H 4.088754 5.046491 6.366047 6.906383 6.302299 20 C 3.841335 4.995000 5.179451 4.303289 2.934553 21 O 4.613884 5.675786 5.717624 4.705817 3.385870 22 H 4.412604 5.535852 5.696084 4.804464 3.495635 23 H 3.452990 3.898424 3.414333 2.130438 1.085639 24 H 3.908292 3.397120 2.175248 1.086516 2.130502 25 H 3.424199 2.134420 1.086425 2.176300 3.403665 26 H 2.167994 1.087362 2.139310 3.415557 3.900371 6 7 8 9 10 6 C 0.000000 7 C 1.409479 0.000000 8 C 2.456828 1.408737 0.000000 9 C 2.846345 2.460815 1.444703 0.000000 10 C 2.455277 2.815226 2.453537 1.398820 0.000000 11 H 3.440431 3.903325 3.439166 2.149617 1.088105 12 C 4.275634 3.757806 2.474853 1.429601 2.472265 13 C 5.101507 4.243305 2.834918 2.436933 3.719860 14 C 4.896201 3.737581 2.439474 2.822996 4.221674 15 C 3.781058 2.491871 1.431923 2.468529 3.745882 16 H 4.135796 2.731948 2.179295 3.454032 4.626051 17 H 5.865782 4.619670 3.424232 3.909392 5.308125 18 H 6.164108 5.329641 3.921155 3.424253 4.603725 19 H 4.899849 4.624358 3.452872 2.167830 2.693329 20 C 2.521062 1.506162 2.508708 3.834130 4.317401 21 O 3.260104 2.414063 3.361761 4.685207 5.156850 22 H 3.160725 2.218136 2.998633 4.300915 4.838025 23 H 2.177651 2.733574 4.136463 4.923006 4.626051 24 H 3.423591 4.621662 5.865710 6.152760 5.307103 25 H 3.921631 5.330780 6.162542 5.849938 4.602366 26 H 3.453782 4.623936 4.896362 4.086187 2.690660 11 12 13 14 15 11 H 0.000000 12 C 2.695589 0.000000 13 C 4.059186 1.369337 0.000000 14 C 4.854111 2.421972 1.424651 0.000000 15 C 4.615682 2.811797 2.428715 1.370356 0.000000 16 H 5.571066 3.897959 3.413389 2.129797 1.086481 17 H 5.921948 3.397733 2.175561 1.086496 2.131031 18 H 4.760134 2.134490 1.086383 2.176133 3.403152 19 H 2.458079 1.087386 2.139149 3.415398 3.899152 20 C 5.404967 4.981802 5.159799 4.279270 2.910040 21 O 6.234791 5.789478 5.884553 4.909416 3.577971 22 H 5.898237 5.354403 5.430714 4.483326 3.190809 23 H 5.570328 6.330281 6.962754 6.437685 5.124928 24 H 5.919328 7.562103 8.503269 8.300873 7.111469 25 H 4.756874 7.074282 8.278156 8.498928 7.579948 26 H 2.453327 5.044947 6.364693 6.904790 6.298798 16 17 18 19 20 16 H 0.000000 17 H 2.450674 0.000000 18 H 4.297050 2.494622 0.000000 19 H 4.985271 4.303844 2.471772 0.000000 20 C 2.543649 4.906280 6.214521 5.945321 0.000000 21 O 3.012056 5.414078 6.909856 6.761709 1.211968 22 H 2.721585 5.010682 6.445129 6.327815 1.114139 23 H 5.031622 7.243069 8.048343 7.041272 2.571710 24 H 7.243628 9.232979 9.549526 7.992532 4.933661 25 H 8.047928 9.549079 9.202671 7.163714 6.235002 26 H 7.039440 7.990917 7.162283 4.911296 5.955432 21 22 23 24 25 21 O 0.000000 22 H 2.017111 0.000000 23 H 2.777920 3.077383 0.000000 24 H 5.182134 5.373821 2.452089 0.000000 25 H 6.731658 6.726536 4.297916 2.493872 0.000000 26 H 6.665851 6.478675 4.985746 4.303670 2.472600 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9548754 0.4465946 0.3075176 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4128379724 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.003173 0.005604 -0.004546 Rot= 0.999999 0.000706 -0.000505 0.000710 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.836763630 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133038 -0.000047088 0.000158027 2 6 0.000021503 0.000033998 -0.000136332 3 6 0.000081317 -0.000088732 0.000010572 4 6 0.000006481 0.000052594 0.000099715 5 6 0.000012870 -0.000055776 -0.000085735 6 6 0.000311807 -0.002190784 0.000082661 7 6 0.001006767 0.004033516 0.000845186 8 6 -0.000555167 -0.000292713 -0.000134859 9 6 0.000074241 -0.000112247 -0.000300454 10 6 0.000121585 0.000017718 0.000053580 11 1 -0.000003762 0.000012029 -0.000004998 12 6 0.000003493 0.000080385 0.000097476 13 6 0.000042873 -0.000009395 -0.000031948 14 6 -0.000042157 0.000022414 -0.000044145 15 6 0.000113142 0.000034738 0.000122878 16 1 -0.000033535 -0.000022094 0.000000249 17 1 -0.000038572 0.000013565 0.000013423 18 1 -0.000025260 -0.000043986 0.000008939 19 1 -0.000030333 0.000012370 -0.000037766 20 6 -0.002515504 -0.001761597 -0.003234014 21 8 0.001549845 0.000226869 0.002264070 22 1 0.000092992 0.000049827 0.000207751 23 1 -0.000020811 0.000005549 -0.000003802 24 1 -0.000005533 0.000012539 -0.000018997 25 1 -0.000058763 0.000031245 0.000011164 26 1 0.000023519 -0.000014945 0.000057359 ------------------------------------------------------------------- Cartesian Forces: Max 0.004033516 RMS 0.000809690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003002123 RMS 0.000343585 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.29D-04 DEPred=-4.14D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 9.6679D-01 5.5077D-01 Trust test= 1.04D+00 RLast= 1.84D-01 DXMaxT set to 5.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00966 0.01411 0.01543 0.01702 0.01802 Eigenvalues --- 0.01852 0.01920 0.01944 0.01959 0.02034 Eigenvalues --- 0.02072 0.02107 0.02138 0.02164 0.02176 Eigenvalues --- 0.02210 0.02213 0.02305 0.02428 0.02493 Eigenvalues --- 0.02784 0.04255 0.13892 0.14973 0.15196 Eigenvalues --- 0.15711 0.15989 0.15995 0.16001 0.16011 Eigenvalues --- 0.16016 0.16191 0.18209 0.21011 0.21409 Eigenvalues --- 0.22043 0.22441 0.22588 0.22860 0.23821 Eigenvalues --- 0.24419 0.24682 0.27995 0.31989 0.32880 Eigenvalues --- 0.34640 0.34995 0.35123 0.35131 0.35182 Eigenvalues --- 0.35206 0.35232 0.35272 0.35822 0.36176 Eigenvalues --- 0.36835 0.38729 0.38967 0.40258 0.40300 Eigenvalues --- 0.41582 0.41727 0.44745 0.45600 0.47532 Eigenvalues --- 0.48443 0.48926 0.50147 0.50336 0.50895 Eigenvalues --- 0.849641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.98787441D-06 EMin= 9.66366140D-03 Quartic linear search produced a step of 0.08836. Iteration 1 RMS(Cart)= 0.00428250 RMS(Int)= 0.00003010 Iteration 2 RMS(Cart)= 0.00002532 RMS(Int)= 0.00001983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001983 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70227 -0.00004 0.00000 -0.00030 -0.00029 2.70198 R2 2.73090 0.00003 -0.00007 0.00024 0.00017 2.73108 R3 2.64347 0.00002 0.00011 -0.00012 -0.00002 2.64346 R4 2.58694 0.00003 0.00003 0.00010 0.00013 2.58707 R5 2.05482 0.00001 -0.00000 0.00004 0.00003 2.05485 R6 2.69272 -0.00001 0.00003 -0.00017 -0.00014 2.69257 R7 2.05305 0.00001 -0.00000 0.00002 0.00001 2.05306 R8 2.58896 0.00007 -0.00001 0.00016 0.00015 2.58911 R9 2.05322 -0.00001 0.00000 -0.00004 -0.00003 2.05318 R10 2.70632 -0.00001 -0.00003 -0.00003 -0.00005 2.70627 R11 2.05156 -0.00002 0.00009 -0.00011 -0.00002 2.05154 R12 2.66353 0.00003 -0.00026 0.00033 0.00007 2.66360 R13 2.66213 0.00044 -0.00031 0.00112 0.00081 2.66294 R14 2.84623 -0.00049 0.00051 -0.00194 -0.00143 2.84480 R15 2.73009 -0.00015 0.00011 -0.00041 -0.00030 2.72979 R16 2.70594 -0.00007 0.00004 -0.00021 -0.00017 2.70578 R17 2.64339 0.00016 0.00002 0.00013 0.00015 2.64354 R18 2.70155 -0.00001 0.00003 -0.00006 -0.00003 2.70152 R19 2.05622 0.00000 -0.00001 0.00003 0.00002 2.05624 R20 2.58767 -0.00000 -0.00001 -0.00000 -0.00002 2.58766 R21 2.05486 0.00001 0.00000 0.00000 0.00000 2.05486 R22 2.69220 -0.00002 0.00006 -0.00005 0.00001 2.69221 R23 2.05297 0.00002 -0.00000 0.00004 0.00004 2.05300 R24 2.58960 0.00009 -0.00006 0.00014 0.00008 2.58968 R25 2.05318 -0.00001 0.00000 -0.00003 -0.00003 2.05315 R26 2.05315 -0.00003 0.00000 -0.00009 -0.00009 2.05306 R27 2.29029 0.00033 -0.00018 0.00059 0.00041 2.29070 R28 2.10542 -0.00001 0.00003 -0.00016 -0.00013 2.10529 A1 2.07520 -0.00005 -0.00008 -0.00009 -0.00017 2.07503 A2 2.12451 0.00010 0.00012 0.00029 0.00041 2.12492 A3 2.08346 -0.00004 -0.00004 -0.00020 -0.00024 2.08323 A4 2.11220 0.00005 -0.00001 0.00019 0.00018 2.11239 A5 2.06424 0.00004 -0.00003 0.00040 0.00038 2.06461 A6 2.10674 -0.00009 0.00003 -0.00059 -0.00056 2.10619 A7 2.09726 0.00001 0.00005 -0.00002 0.00003 2.09729 A8 2.09990 -0.00006 0.00003 -0.00043 -0.00040 2.09950 A9 2.08601 0.00006 -0.00008 0.00045 0.00037 2.08639 A10 2.10727 -0.00004 -0.00007 -0.00011 -0.00017 2.10710 A11 2.08420 0.00003 0.00000 0.00021 0.00021 2.08440 A12 2.09169 0.00001 0.00007 -0.00010 -0.00003 2.09166 A13 2.11140 -0.00000 -0.00002 0.00012 0.00010 2.11150 A14 2.09279 0.00001 -0.00004 -0.00015 -0.00019 2.09261 A15 2.07880 -0.00001 0.00005 0.00005 0.00010 2.07890 A16 2.06301 0.00004 0.00011 -0.00008 0.00003 2.06303 A17 2.07741 -0.00001 -0.00012 0.00016 0.00005 2.07747 A18 2.14276 -0.00002 0.00000 -0.00008 -0.00008 2.14268 A19 2.11760 0.00003 0.00041 -0.00036 0.00002 2.11762 A20 2.08834 -0.00015 -0.00021 -0.00028 -0.00055 2.08779 A21 2.07243 0.00021 0.00020 0.00154 0.00168 2.07411 A22 2.07990 -0.00006 -0.00026 0.00009 -0.00015 2.07975 A23 2.14003 0.00004 0.00017 -0.00004 0.00012 2.14015 A24 2.06323 0.00002 0.00009 -0.00005 0.00004 2.06327 A25 2.08161 -0.00003 0.00006 -0.00006 -0.00001 2.08161 A26 2.07455 0.00005 -0.00011 0.00028 0.00017 2.07473 A27 2.12701 -0.00002 0.00006 -0.00022 -0.00017 2.12684 A28 2.12635 0.00012 -0.00003 0.00037 0.00033 2.12668 A29 2.07825 -0.00005 0.00001 -0.00019 -0.00018 2.07807 A30 2.07858 -0.00007 0.00002 -0.00018 -0.00015 2.07843 A31 2.11284 -0.00003 0.00003 -0.00018 -0.00015 2.11269 A32 2.06449 0.00007 -0.00005 0.00044 0.00039 2.06487 A33 2.10586 -0.00003 0.00003 -0.00026 -0.00024 2.10562 A34 2.09748 -0.00000 0.00004 -0.00002 0.00001 2.09749 A35 2.09949 -0.00002 -0.00000 -0.00007 -0.00007 2.09942 A36 2.08620 0.00002 -0.00003 0.00009 0.00006 2.08626 A37 2.10593 -0.00001 -0.00000 0.00002 0.00001 2.10594 A38 2.08513 -0.00003 0.00002 -0.00027 -0.00025 2.08488 A39 2.09209 0.00005 -0.00002 0.00025 0.00023 2.09233 A40 2.11229 -0.00002 -0.00004 -0.00004 -0.00007 2.11222 A41 2.08062 0.00003 -0.00009 0.00030 0.00021 2.08083 A42 2.09008 -0.00001 0.00013 -0.00027 -0.00014 2.08994 A43 2.18042 -0.00000 -0.00000 -0.00110 -0.00122 2.17919 A44 2.00448 0.00001 0.00033 0.00128 0.00149 2.00596 A45 2.09793 0.00006 0.00024 -0.00022 -0.00011 2.09782 D1 0.00101 -0.00002 0.00001 0.00025 0.00026 0.00126 D2 -3.14075 0.00001 0.00009 0.00030 0.00039 -3.14036 D3 -3.13632 -0.00007 -0.00024 -0.00020 -0.00043 -3.13675 D4 0.00511 -0.00004 -0.00016 -0.00014 -0.00030 0.00481 D5 0.00471 0.00004 0.00002 0.00002 0.00004 0.00474 D6 -3.13570 0.00008 0.00013 0.00064 0.00077 -3.13493 D7 -3.14105 0.00009 0.00026 0.00045 0.00071 -3.14034 D8 0.00173 0.00013 0.00037 0.00107 0.00144 0.00317 D9 3.13696 0.00017 0.00068 0.00079 0.00148 3.13843 D10 -0.00076 0.00004 0.00024 0.00069 0.00093 0.00017 D11 -0.00035 0.00012 0.00044 0.00035 0.00079 0.00043 D12 -3.13807 -0.00001 -0.00000 0.00024 0.00024 -3.13783 D13 -0.00527 0.00000 -0.00007 0.00006 -0.00001 -0.00528 D14 -3.14098 -0.00001 0.00010 -0.00095 -0.00086 3.14135 D15 3.13649 -0.00003 -0.00015 0.00000 -0.00015 3.13634 D16 0.00078 -0.00004 0.00002 -0.00101 -0.00099 -0.00021 D17 0.00371 -0.00000 0.00011 -0.00066 -0.00055 0.00316 D18 -3.13048 -0.00001 0.00006 -0.00050 -0.00044 -3.13092 D19 3.13947 0.00001 -0.00006 0.00034 0.00028 3.13975 D20 0.00528 0.00000 -0.00011 0.00050 0.00039 0.00567 D21 0.00222 0.00002 -0.00008 0.00094 0.00086 0.00308 D22 -3.11808 -0.00002 -0.00006 0.00018 0.00012 -3.11796 D23 3.13637 0.00003 -0.00003 0.00078 0.00075 3.13712 D24 0.01608 -0.00002 -0.00001 0.00002 0.00001 0.01609 D25 -0.00633 -0.00004 0.00001 -0.00061 -0.00060 -0.00692 D26 3.13403 -0.00008 -0.00010 -0.00125 -0.00135 3.13268 D27 3.11414 0.00001 -0.00001 0.00014 0.00013 3.11427 D28 -0.02869 -0.00004 -0.00012 -0.00051 -0.00062 -0.02931 D29 0.00253 -0.00039 -0.00143 -0.00257 -0.00400 -0.00148 D30 3.03740 0.00052 0.00220 0.00751 0.00969 3.04709 D31 -3.13782 -0.00034 -0.00132 -0.00192 -0.00324 -3.14106 D32 -0.10295 0.00056 0.00231 0.00816 0.01046 -0.09249 D33 -0.00795 0.00039 0.00168 0.00260 0.00428 -0.00367 D34 3.14082 0.00033 0.00115 0.00141 0.00256 -3.13980 D35 -3.04377 -0.00049 -0.00188 -0.00728 -0.00918 -3.05295 D36 0.10500 -0.00055 -0.00242 -0.00847 -0.01090 0.09410 D37 1.46608 -0.00300 0.00000 0.00000 -0.00000 1.46608 D38 -1.70438 -0.00022 0.00852 -0.00136 0.00716 -1.69722 D39 -1.77947 -0.00213 0.00356 0.00970 0.01326 -1.76621 D40 1.33325 0.00066 0.01207 0.00834 0.02042 1.35367 D41 0.00917 -0.00014 -0.00086 -0.00113 -0.00199 0.00719 D42 -3.13647 -0.00011 -0.00059 -0.00145 -0.00204 -3.13851 D43 -3.13929 -0.00008 -0.00035 0.00000 -0.00034 -3.13963 D44 -0.00174 -0.00005 -0.00008 -0.00031 -0.00040 -0.00214 D45 -3.14076 0.00008 0.00048 0.00061 0.00109 -3.13967 D46 0.02218 0.00007 0.00037 0.00103 0.00140 0.02358 D47 0.00795 0.00002 -0.00005 -0.00057 -0.00062 0.00733 D48 -3.11230 0.00000 -0.00016 -0.00015 -0.00031 -3.11260 D49 -0.00510 -0.00011 -0.00020 -0.00032 -0.00051 -0.00561 D50 3.13261 0.00002 0.00025 -0.00022 0.00003 3.13264 D51 3.14067 -0.00015 -0.00047 0.00001 -0.00046 3.14021 D52 -0.00480 -0.00002 -0.00003 0.00011 0.00008 -0.00472 D53 -0.00587 0.00005 0.00008 0.00136 0.00143 -0.00443 D54 3.13562 0.00001 0.00006 0.00046 0.00052 3.13614 D55 3.13156 0.00008 0.00035 0.00103 0.00138 3.13295 D56 -0.01013 0.00004 0.00033 0.00013 0.00047 -0.00967 D57 0.00741 -0.00002 0.00005 -0.00150 -0.00145 0.00596 D58 -3.13994 -0.00004 0.00007 -0.00186 -0.00178 3.14146 D59 -3.13407 0.00002 0.00007 -0.00058 -0.00051 -3.13458 D60 0.00176 0.00000 0.00009 -0.00094 -0.00085 0.00092 D61 -0.00112 -0.00000 -0.00018 0.00059 0.00041 -0.00071 D62 3.13116 0.00001 -0.00008 0.00073 0.00065 3.13181 D63 -3.13700 0.00001 -0.00020 0.00094 0.00074 -3.13626 D64 -0.00472 0.00002 -0.00010 0.00109 0.00098 -0.00373 D65 -0.00667 0.00000 0.00018 0.00046 0.00064 -0.00603 D66 3.11346 0.00002 0.00029 0.00004 0.00033 3.11379 D67 -3.13891 -0.00001 0.00008 0.00032 0.00039 -3.13852 D68 -0.01878 0.00001 0.00019 -0.00010 0.00009 -0.01870 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.029021 0.001800 NO RMS Displacement 0.004286 0.001200 NO Predicted change in Energy=-7.129657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032391 0.001508 0.012694 2 6 0 0.008258 0.030673 1.441645 3 6 0 1.200572 0.074032 2.113002 4 6 0 2.428873 0.084357 1.390946 5 6 0 2.435991 0.054960 0.021184 6 6 0 1.212237 0.016910 -0.721699 7 6 0 1.175413 -0.003558 -2.130588 8 6 0 -0.046709 -0.040345 -2.831166 9 6 0 -1.284436 -0.061953 -2.086671 10 6 0 -1.242124 -0.037122 -0.688631 11 1 0 -2.176427 -0.044992 -0.130946 12 6 0 -2.520587 -0.103112 -2.803574 13 6 0 -2.542888 -0.116832 -4.172652 14 6 0 -1.323428 -0.097389 -4.908986 15 6 0 -0.116306 -0.063992 -4.261113 16 1 0 0.804954 -0.075735 -4.836859 17 1 0 -1.354592 -0.117820 -5.994829 18 1 0 -3.489436 -0.148311 -4.704938 19 1 0 -3.446590 -0.124333 -2.233942 20 6 0 2.455531 0.135460 -2.910472 21 8 0 3.211666 -0.775985 -3.169167 22 1 0 2.674398 1.165493 -3.274175 23 1 0 3.379937 0.041048 -0.514873 24 1 0 3.368381 0.108810 1.936111 25 1 0 1.217456 0.096073 3.199079 26 1 0 -0.933868 0.017573 1.984436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429827 0.000000 3 C 2.436545 1.369018 0.000000 4 C 2.822103 2.421740 1.424849 0.000000 5 C 2.468976 2.812861 2.429471 1.370096 0.000000 6 C 1.445223 2.475846 2.835301 2.438857 1.432096 7 C 2.460178 3.758227 4.244374 3.738997 2.494515 8 C 2.844204 4.273755 5.100352 4.895947 3.782696 9 C 2.445195 3.758810 4.881701 5.089587 4.277651 10 C 1.398857 2.471058 3.718638 4.220855 3.747112 11 H 2.149345 2.692883 4.056302 4.851976 4.616008 12 C 3.759445 4.943161 6.168559 6.490477 5.707180 13 C 4.881979 6.168504 7.318426 7.464081 6.512066 14 C 5.089154 6.490016 7.463798 7.334981 6.201856 15 C 4.275133 5.704904 6.510189 6.200461 4.986626 16 H 4.921918 6.329745 6.962723 6.438036 5.126202 17 H 6.152461 7.561783 8.503093 8.300913 7.112720 18 H 5.850611 7.074347 8.278279 8.499430 7.582099 19 H 4.089005 5.046776 6.366426 6.906839 6.302579 20 C 3.840911 4.994101 5.178223 4.301805 2.932826 21 O 4.610059 5.672046 5.715622 4.706122 3.386809 22 H 4.414190 5.534897 5.690793 4.795049 3.485615 23 H 3.453097 3.898242 3.414155 2.130387 1.085626 24 H 3.908490 3.397208 2.175292 1.086498 2.130539 25 H 3.424049 2.134247 1.086432 2.176467 3.403753 26 H 2.168107 1.087381 2.139054 3.415365 3.900219 6 7 8 9 10 6 C 0.000000 7 C 1.409519 0.000000 8 C 2.457250 1.409165 0.000000 9 C 2.846532 2.460934 1.444544 0.000000 10 C 2.455178 2.815111 2.453463 1.398900 0.000000 11 H 3.440329 3.903218 3.439027 2.149603 1.088116 12 C 4.275813 3.758089 2.474827 1.429584 2.472206 13 C 5.101757 4.243656 2.834844 2.436807 3.719777 14 C 4.896533 3.737981 2.439385 2.822807 4.221568 15 C 3.781405 2.492253 1.431835 2.468346 3.745773 16 H 4.136303 2.732463 2.179309 3.453879 4.625994 17 H 5.866230 4.620209 3.424225 3.909187 5.308003 18 H 6.164350 5.330013 3.921102 3.424150 4.603639 19 H 4.900152 4.624735 3.452958 2.168061 2.693559 20 C 2.520032 1.505406 2.509662 3.834706 4.317292 21 O 3.258296 2.412803 3.357443 4.679378 5.151235 22 H 3.157894 2.218429 3.009108 4.311515 4.844633 23 H 2.177679 2.733579 4.136876 4.923164 4.625986 24 H 3.423647 4.621664 5.866176 6.153100 5.307289 25 H 3.921581 5.330764 6.162839 5.850093 4.602344 26 H 3.453830 4.624169 4.896982 4.086947 2.691339 11 12 13 14 15 11 H 0.000000 12 C 2.695322 0.000000 13 C 4.058921 1.369328 0.000000 14 C 4.853866 2.421980 1.424658 0.000000 15 C 4.615489 2.811853 2.428769 1.370401 0.000000 16 H 5.570924 3.897977 3.413342 2.129714 1.086435 17 H 5.921641 3.397627 2.175403 1.086481 2.131201 18 H 4.759839 2.134455 1.086403 2.176194 3.403248 19 H 2.458089 1.087388 2.139002 3.415319 3.899212 20 C 5.404938 4.982980 5.161486 4.281215 2.911761 21 O 6.228698 5.783177 5.878465 4.904543 3.574168 22 H 5.905562 5.368305 5.447173 4.500010 3.205263 23 H 5.570277 6.330491 6.963054 6.438093 5.125336 24 H 5.919567 7.562371 8.503587 8.301261 7.111855 25 H 4.756828 7.074213 8.278160 8.499073 7.580173 26 H 2.454121 5.045521 6.365276 6.905378 6.299361 16 17 18 19 20 16 H 0.000000 17 H 2.450776 0.000000 18 H 4.297029 2.494455 0.000000 19 H 4.985295 4.303576 2.471483 0.000000 20 C 2.545579 4.908609 6.216370 5.946445 0.000000 21 O 3.010616 5.410015 6.903429 6.755122 1.212186 22 H 2.734493 5.028082 6.462663 6.341311 1.114070 23 H 5.032270 7.243681 8.048651 7.041592 2.569501 24 H 7.244193 9.233506 9.549832 7.992967 4.931873 25 H 8.048353 9.549300 9.202611 7.163772 6.233859 26 H 7.040049 7.991496 7.162833 4.912090 5.955002 21 22 23 24 25 21 O 0.000000 22 H 2.017181 0.000000 23 H 2.782289 3.062011 0.000000 24 H 5.183752 5.361461 2.451948 0.000000 25 H 6.729927 6.720815 4.297999 2.494339 0.000000 26 H 6.661443 6.479992 4.985581 4.303488 2.471784 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9556466 0.4464752 0.3076186 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4474676678 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000825 0.001689 -0.000426 Rot= 1.000000 0.000206 -0.000070 0.000340 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.836771469 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061431 -0.000037592 -0.000028647 2 6 0.000028312 0.000039120 0.000015203 3 6 -0.000005799 -0.000019657 -0.000000081 4 6 0.000018351 0.000011065 0.000008697 5 6 0.000009096 0.000001206 -0.000005508 6 6 0.000243278 -0.001942214 0.000010873 7 6 0.000333301 0.003072939 0.000810024 8 6 -0.000161382 -0.000046246 0.000016704 9 6 0.000030487 0.000029925 -0.000110922 10 6 0.000054362 0.000004177 0.000079321 11 1 -0.000003193 -0.000003327 -0.000010340 12 6 -0.000000997 -0.000013836 0.000032682 13 6 0.000034799 -0.000008279 -0.000028189 14 6 -0.000036693 0.000002221 -0.000016832 15 6 0.000041195 -0.000017345 0.000042789 16 1 0.000011341 0.000000193 0.000002898 17 1 -0.000006696 0.000007051 0.000003737 18 1 -0.000009823 0.000009843 0.000006066 19 1 -0.000003480 0.000002450 -0.000005006 20 6 -0.001671479 -0.001506210 -0.002847498 21 8 0.001171962 0.000388032 0.002023437 22 1 -0.000002722 0.000028793 -0.000007484 23 1 0.000000730 0.000004893 -0.000000664 24 1 -0.000000896 -0.000001520 -0.000006347 25 1 -0.000019215 -0.000000814 0.000004728 26 1 0.000006592 -0.000004867 0.000010360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003072939 RMS 0.000649490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563183 RMS 0.000285671 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 15 out of 61 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= -7.84D-06 DEPred=-7.13D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 9.6679D-01 1.0189D-01 Trust test= 1.10D+00 RLast= 3.40D-02 DXMaxT set to 5.75D-01 ITU= 1 1 0 Eigenvalues --- 0.00904 0.01395 0.01546 0.01701 0.01801 Eigenvalues --- 0.01850 0.01919 0.01945 0.01959 0.02032 Eigenvalues --- 0.02073 0.02108 0.02140 0.02164 0.02176 Eigenvalues --- 0.02208 0.02213 0.02315 0.02432 0.02494 Eigenvalues --- 0.02784 0.04315 0.13850 0.14971 0.15204 Eigenvalues --- 0.15684 0.15983 0.15995 0.16001 0.16011 Eigenvalues --- 0.16014 0.16197 0.18193 0.20999 0.21399 Eigenvalues --- 0.22032 0.22292 0.22581 0.22852 0.23779 Eigenvalues --- 0.24456 0.24679 0.27960 0.31612 0.32781 Eigenvalues --- 0.34632 0.34995 0.35124 0.35131 0.35182 Eigenvalues --- 0.35206 0.35231 0.35272 0.35821 0.36173 Eigenvalues --- 0.36825 0.38692 0.38961 0.40256 0.40314 Eigenvalues --- 0.41579 0.41726 0.44711 0.45569 0.47555 Eigenvalues --- 0.48406 0.48861 0.50098 0.50356 0.50852 Eigenvalues --- 0.850021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.19154045D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08698 -0.08698 Iteration 1 RMS(Cart)= 0.00041053 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70198 0.00002 -0.00003 0.00007 0.00004 2.70202 R2 2.73108 0.00001 0.00001 0.00004 0.00005 2.73113 R3 2.64346 -0.00001 -0.00000 -0.00006 -0.00006 2.64339 R4 2.58707 -0.00001 0.00001 -0.00004 -0.00002 2.58705 R5 2.05485 -0.00000 0.00000 -0.00000 0.00000 2.05485 R6 2.69257 0.00002 -0.00001 0.00003 0.00002 2.69259 R7 2.05306 0.00000 0.00000 0.00001 0.00001 2.05307 R8 2.58911 0.00001 0.00001 0.00001 0.00003 2.58913 R9 2.05318 -0.00000 -0.00000 -0.00001 -0.00001 2.05317 R10 2.70627 0.00001 -0.00000 0.00005 0.00005 2.70631 R11 2.05154 0.00000 -0.00000 -0.00000 -0.00001 2.05153 R12 2.66360 -0.00002 0.00001 0.00002 0.00002 2.66363 R13 2.66294 0.00005 0.00007 0.00008 0.00015 2.66308 R14 2.84480 -0.00010 -0.00012 -0.00020 -0.00033 2.84448 R15 2.72979 -0.00007 -0.00003 -0.00019 -0.00022 2.72957 R16 2.70578 -0.00003 -0.00001 -0.00006 -0.00007 2.70570 R17 2.64354 0.00008 0.00001 0.00013 0.00014 2.64368 R18 2.70152 -0.00001 -0.00000 -0.00002 -0.00003 2.70150 R19 2.05624 -0.00000 0.00000 -0.00001 -0.00001 2.05624 R20 2.58766 0.00002 -0.00000 0.00004 0.00004 2.58770 R21 2.05486 -0.00000 0.00000 -0.00000 -0.00000 2.05486 R22 2.69221 -0.00001 0.00000 -0.00003 -0.00003 2.69219 R23 2.05300 0.00001 0.00000 0.00001 0.00002 2.05302 R24 2.58968 0.00003 0.00001 0.00005 0.00006 2.58974 R25 2.05315 -0.00000 -0.00000 -0.00001 -0.00001 2.05314 R26 2.05306 0.00001 -0.00001 0.00003 0.00002 2.05309 R27 2.29070 0.00001 0.00004 -0.00002 0.00002 2.29072 R28 2.10529 0.00003 -0.00001 0.00009 0.00008 2.10537 A1 2.07503 -0.00002 -0.00001 -0.00006 -0.00008 2.07496 A2 2.12492 0.00003 0.00004 0.00004 0.00008 2.12500 A3 2.08323 -0.00000 -0.00002 0.00002 -0.00000 2.08323 A4 2.11239 0.00001 0.00002 0.00006 0.00008 2.11246 A5 2.06461 0.00000 0.00003 0.00003 0.00006 2.06467 A6 2.10619 -0.00002 -0.00005 -0.00008 -0.00013 2.10605 A7 2.09729 0.00000 0.00000 -0.00000 0.00000 2.09729 A8 2.09950 -0.00002 -0.00003 -0.00011 -0.00015 2.09935 A9 2.08639 0.00002 0.00003 0.00011 0.00015 2.08653 A10 2.10710 -0.00001 -0.00002 -0.00002 -0.00004 2.10706 A11 2.08440 0.00001 0.00002 0.00004 0.00006 2.08446 A12 2.09166 -0.00000 -0.00000 -0.00002 -0.00002 2.09164 A13 2.11150 -0.00000 0.00001 0.00002 0.00003 2.11154 A14 2.09261 0.00000 -0.00002 -0.00004 -0.00005 2.09255 A15 2.07890 0.00000 0.00001 0.00001 0.00002 2.07892 A16 2.06303 0.00002 0.00000 0.00001 0.00001 2.06304 A17 2.07747 -0.00003 0.00000 -0.00003 -0.00002 2.07745 A18 2.14268 0.00002 -0.00001 0.00002 0.00001 2.14269 A19 2.11762 0.00005 0.00000 -0.00005 -0.00004 2.11757 A20 2.08779 -0.00006 -0.00005 -0.00021 -0.00026 2.08753 A21 2.07411 0.00006 0.00015 0.00027 0.00041 2.07452 A22 2.07975 -0.00002 -0.00001 0.00010 0.00008 2.07983 A23 2.14015 -0.00002 0.00001 -0.00020 -0.00019 2.13996 A24 2.06327 0.00004 0.00000 0.00011 0.00011 2.06339 A25 2.08161 -0.00002 -0.00000 -0.00006 -0.00006 2.08155 A26 2.07473 -0.00000 0.00001 -0.00002 -0.00000 2.07472 A27 2.12684 0.00002 -0.00001 0.00008 0.00006 2.12690 A28 2.12668 0.00002 0.00003 0.00002 0.00005 2.12673 A29 2.07807 0.00000 -0.00002 0.00006 0.00005 2.07812 A30 2.07843 -0.00002 -0.00001 -0.00008 -0.00009 2.07833 A31 2.11269 -0.00001 -0.00001 -0.00004 -0.00005 2.11263 A32 2.06487 0.00001 0.00003 0.00005 0.00008 2.06496 A33 2.10562 -0.00000 -0.00002 -0.00001 -0.00003 2.10559 A34 2.09749 0.00001 0.00000 0.00005 0.00005 2.09754 A35 2.09942 -0.00001 -0.00001 -0.00008 -0.00009 2.09933 A36 2.08626 0.00001 0.00001 0.00003 0.00004 2.08630 A37 2.10594 -0.00002 0.00000 -0.00006 -0.00006 2.10588 A38 2.08488 0.00000 -0.00002 -0.00000 -0.00003 2.08485 A39 2.09233 0.00001 0.00002 0.00007 0.00009 2.09242 A40 2.11222 -0.00001 -0.00001 -0.00004 -0.00005 2.11217 A41 2.08083 -0.00000 0.00002 -0.00004 -0.00003 2.08080 A42 2.08994 0.00002 -0.00001 0.00009 0.00008 2.09002 A43 2.17919 -0.00002 -0.00011 -0.00012 -0.00023 2.17896 A44 2.00596 0.00002 0.00013 0.00007 0.00019 2.00616 A45 2.09782 0.00004 -0.00001 0.00005 0.00004 2.09786 D1 0.00126 -0.00003 0.00002 -0.00038 -0.00035 0.00091 D2 -3.14036 0.00000 0.00003 0.00000 0.00004 -3.14032 D3 -3.13675 -0.00006 -0.00004 0.00002 -0.00002 -3.13677 D4 0.00481 -0.00003 -0.00003 0.00040 0.00038 0.00519 D5 0.00474 0.00003 0.00000 0.00007 0.00007 0.00482 D6 -3.13493 0.00007 0.00007 0.00022 0.00029 -3.13465 D7 -3.14034 0.00006 0.00006 -0.00032 -0.00026 -3.14059 D8 0.00317 0.00011 0.00013 -0.00017 -0.00004 0.00313 D9 3.13843 0.00012 0.00013 -0.00028 -0.00015 3.13829 D10 0.00017 0.00002 0.00008 -0.00025 -0.00017 0.00001 D11 0.00043 0.00009 0.00007 0.00012 0.00019 0.00062 D12 -3.13783 -0.00002 0.00002 0.00015 0.00017 -3.13765 D13 -0.00528 0.00001 -0.00000 0.00042 0.00042 -0.00486 D14 3.14135 0.00001 -0.00007 0.00028 0.00020 3.14155 D15 3.13634 -0.00002 -0.00001 0.00003 0.00001 3.13636 D16 -0.00021 -0.00002 -0.00009 -0.00011 -0.00020 -0.00041 D17 0.00316 0.00001 -0.00005 -0.00015 -0.00019 0.00296 D18 -3.13092 -0.00000 -0.00004 -0.00010 -0.00014 -3.13106 D19 3.13975 0.00000 0.00002 -0.00001 0.00002 3.13977 D20 0.00567 -0.00001 0.00003 0.00003 0.00007 0.00574 D21 0.00308 -0.00000 0.00007 -0.00016 -0.00009 0.00299 D22 -3.11796 -0.00003 0.00001 -0.00009 -0.00008 -3.11803 D23 3.13712 0.00001 0.00006 -0.00021 -0.00014 3.13698 D24 0.01609 -0.00002 0.00000 -0.00013 -0.00013 0.01596 D25 -0.00692 -0.00002 -0.00005 0.00019 0.00014 -0.00678 D26 3.13268 -0.00006 -0.00012 0.00004 -0.00008 3.13260 D27 3.11427 0.00001 0.00001 0.00012 0.00013 3.11440 D28 -0.02931 -0.00004 -0.00005 -0.00004 -0.00010 -0.02941 D29 -0.00148 -0.00031 -0.00035 -0.00013 -0.00048 -0.00196 D30 3.04709 0.00038 0.00084 0.00008 0.00093 3.04802 D31 -3.14106 -0.00026 -0.00028 0.00003 -0.00025 -3.14132 D32 -0.09249 0.00042 0.00091 0.00024 0.00115 -0.09134 D33 -0.00367 0.00031 0.00037 0.00047 0.00084 -0.00283 D34 -3.13980 0.00027 0.00022 0.00023 0.00045 -3.13935 D35 -3.05295 -0.00036 -0.00080 0.00027 -0.00052 -3.05348 D36 0.09410 -0.00041 -0.00095 0.00004 -0.00091 0.09319 D37 1.46608 -0.00256 -0.00000 0.00000 -0.00000 1.46608 D38 -1.69722 -0.00034 0.00062 -0.00035 0.00027 -1.69695 D39 -1.76621 -0.00189 0.00115 0.00019 0.00135 -1.76487 D40 1.35367 0.00033 0.00178 -0.00015 0.00162 1.35529 D41 0.00719 -0.00012 -0.00017 -0.00050 -0.00068 0.00651 D42 -3.13851 -0.00007 -0.00018 -0.00024 -0.00042 -3.13893 D43 -3.13963 -0.00007 -0.00003 -0.00028 -0.00031 -3.13994 D44 -0.00214 -0.00003 -0.00003 -0.00001 -0.00005 -0.00219 D45 -3.13967 0.00007 0.00009 0.00056 0.00066 -3.13902 D46 0.02358 0.00004 0.00012 0.00014 0.00026 0.02384 D47 0.00733 0.00002 -0.00005 0.00033 0.00027 0.00761 D48 -3.11260 -0.00000 -0.00003 -0.00010 -0.00012 -3.11273 D49 -0.00561 -0.00008 -0.00004 0.00021 0.00017 -0.00545 D50 3.13264 0.00002 0.00000 0.00018 0.00019 3.13283 D51 3.14021 -0.00013 -0.00004 -0.00006 -0.00010 3.14011 D52 -0.00472 -0.00002 0.00001 -0.00009 -0.00008 -0.00480 D53 -0.00443 0.00001 0.00012 -0.00033 -0.00021 -0.00464 D54 3.13614 -0.00000 0.00005 0.00006 0.00010 3.13624 D55 3.13295 0.00006 0.00012 -0.00006 0.00006 3.13300 D56 -0.00967 0.00004 0.00004 0.00033 0.00037 -0.00930 D57 0.00596 0.00001 -0.00013 0.00037 0.00024 0.00621 D58 3.14146 0.00000 -0.00016 0.00053 0.00038 -3.14135 D59 -3.13458 0.00002 -0.00004 -0.00003 -0.00007 -3.13466 D60 0.00092 0.00002 -0.00007 0.00013 0.00006 0.00097 D61 -0.00071 -0.00001 0.00004 -0.00005 -0.00001 -0.00073 D62 3.13181 0.00000 0.00006 0.00010 0.00016 3.13197 D63 -3.13626 -0.00001 0.00006 -0.00021 -0.00015 -3.13641 D64 -0.00373 0.00001 0.00009 -0.00006 0.00002 -0.00371 D65 -0.00603 -0.00000 0.00006 -0.00030 -0.00025 -0.00628 D66 3.11379 0.00003 0.00003 0.00012 0.00015 3.11394 D67 -3.13852 -0.00002 0.00003 -0.00045 -0.00042 -3.13894 D68 -0.01870 0.00001 0.00001 -0.00003 -0.00002 -0.01872 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002288 0.001800 NO RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.589459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032419 0.001360 0.012646 2 6 0 0.008371 0.030542 1.441615 3 6 0 1.200690 0.073858 2.112939 4 6 0 2.428973 0.084635 1.390840 5 6 0 2.436000 0.055490 0.021057 6 6 0 1.212207 0.017149 -0.721795 7 6 0 1.175311 -0.002977 -2.130699 8 6 0 -0.046929 -0.040373 -2.831197 9 6 0 -1.284552 -0.061916 -2.086750 10 6 0 -1.242138 -0.037245 -0.688636 11 1 0 -2.176450 -0.045245 -0.130974 12 6 0 -2.520693 -0.103171 -2.803635 13 6 0 -2.542936 -0.116795 -4.172738 14 6 0 -1.323489 -0.097453 -4.909069 15 6 0 -0.116373 -0.064232 -4.261109 16 1 0 0.804973 -0.075906 -4.836742 17 1 0 -1.354692 -0.117661 -5.994909 18 1 0 -3.489520 -0.147997 -4.704991 19 1 0 -3.446742 -0.124248 -2.234075 20 6 0 2.455554 0.135250 -2.910184 21 8 0 3.210894 -0.776886 -3.168814 22 1 0 2.675609 1.165230 -3.273451 23 1 0 3.379936 0.041993 -0.515020 24 1 0 3.368521 0.109182 1.935919 25 1 0 1.217446 0.095716 3.199028 26 1 0 -0.933663 0.017117 1.984560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429849 0.000000 3 C 2.436605 1.369006 0.000000 4 C 2.822198 2.421738 1.424858 0.000000 5 C 2.469027 2.812825 2.429464 1.370111 0.000000 6 C 1.445250 2.475832 2.835325 2.438913 1.432120 7 C 2.460195 3.758231 4.244410 3.739062 2.494556 8 C 2.844186 4.273759 5.100400 4.896051 3.782788 9 C 2.445261 3.758931 4.881828 5.089732 4.277749 10 C 1.398823 2.471101 3.718679 4.220916 3.747127 11 H 2.149341 2.692996 4.056403 4.852083 4.616054 12 C 3.759505 4.943299 6.168690 6.490615 5.707265 13 C 4.882017 6.168617 7.318525 7.464170 6.512096 14 C 5.089195 6.490103 7.463875 7.335052 6.201878 15 C 4.275083 5.704876 6.510162 6.200441 4.986571 16 H 4.921764 6.329587 6.962549 6.437851 5.125985 17 H 6.152503 7.561865 8.503168 8.300984 7.112748 18 H 5.850637 7.074453 8.278373 8.499519 7.582132 19 H 4.089149 5.047026 6.366664 6.907074 6.302744 20 C 3.840686 4.993778 5.177858 4.301404 2.932392 21 O 4.609386 5.671345 5.715033 4.705748 3.386531 22 H 4.414345 5.534756 5.690314 4.794176 3.484641 23 H 3.453151 3.898205 3.414132 2.130364 1.085623 24 H 3.908580 3.397223 2.175333 1.086492 2.130534 25 H 3.424046 2.134153 1.086438 2.176572 3.403820 26 H 2.168164 1.087381 2.138963 3.415316 3.900185 6 7 8 9 10 6 C 0.000000 7 C 1.409531 0.000000 8 C 2.457297 1.409243 0.000000 9 C 2.846605 2.460961 1.444429 0.000000 10 C 2.455172 2.815098 2.453385 1.398974 0.000000 11 H 3.440343 3.903202 3.438908 2.149609 1.088113 12 C 4.275872 3.758102 2.474715 1.429571 2.472301 13 C 5.101769 4.243610 2.834717 2.436778 3.719861 14 C 4.896545 3.737949 2.439347 2.822812 4.221646 15 C 3.781335 2.492156 1.431796 2.468296 3.745749 16 H 4.136095 2.732240 2.179268 3.453804 4.625899 17 H 5.866249 4.620193 3.424221 3.909186 5.308076 18 H 6.164363 5.329977 3.920984 3.424103 4.603705 19 H 4.900285 4.624799 3.452871 2.168100 2.693740 20 C 2.519703 1.505233 2.509881 3.834750 4.317169 21 O 3.257782 2.412513 3.357060 4.678790 5.150519 22 H 3.157623 2.218442 3.010197 4.312426 4.845199 23 H 2.177710 2.733645 4.137012 4.923269 4.626012 24 H 3.423682 4.621703 5.866265 6.153228 5.307344 25 H 3.921614 5.330808 6.162855 5.850153 4.602300 26 H 3.453856 4.624234 4.897052 4.087167 2.691485 11 12 13 14 15 11 H 0.000000 12 C 2.695362 0.000000 13 C 4.058975 1.369351 0.000000 14 C 4.853912 2.422021 1.424644 0.000000 15 C 4.615441 2.811851 2.428740 1.370433 0.000000 16 H 5.570823 3.897990 3.413366 2.129800 1.086447 17 H 5.921677 3.397646 2.175369 1.086476 2.131280 18 H 4.759868 2.134429 1.086412 2.176211 3.403259 19 H 2.458235 1.087387 2.139003 3.415335 3.899209 20 C 5.404817 4.983095 5.161634 4.281455 2.911975 21 O 6.227941 5.782590 5.877936 4.904156 3.573750 22 H 5.906174 5.369463 5.448441 4.501378 3.206588 23 H 5.570326 6.330581 6.963082 6.438114 5.125294 24 H 5.919679 7.562494 8.503650 8.301296 7.111801 25 H 4.756818 7.074264 8.278197 8.499112 7.580125 26 H 2.454363 5.045786 6.365533 6.905593 6.299442 16 17 18 19 20 16 H 0.000000 17 H 2.450969 0.000000 18 H 4.297119 2.494454 0.000000 19 H 4.985308 4.303555 2.471400 0.000000 20 C 2.545708 4.908917 6.216548 5.946559 0.000000 21 O 3.010284 5.409803 6.902963 6.754539 1.212197 22 H 2.735612 5.029461 6.463953 6.342416 1.114112 23 H 5.032058 7.243713 8.048688 7.041756 2.569044 24 H 7.243961 9.233538 9.549898 7.993194 4.931420 25 H 8.048179 9.549340 9.202632 7.163913 6.233534 26 H 7.040005 7.991706 7.163084 4.912478 5.954768 21 22 23 24 25 21 O 0.000000 22 H 2.017250 0.000000 23 H 2.782402 3.060503 0.000000 24 H 5.183460 5.360308 2.451887 0.000000 25 H 6.729389 6.720349 4.298070 2.494544 0.000000 26 H 6.660710 6.480100 4.985545 4.303443 2.471513 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9557843 0.4464586 0.3076316 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4561143435 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000102 0.000108 -0.000012 Rot= 1.000000 0.000023 -0.000004 0.000023 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) = -652.836771638 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028216 0.000006557 -0.000019755 2 6 0.000010011 -0.000005722 0.000012736 3 6 -0.000008689 0.000000603 -0.000001648 4 6 0.000009309 -0.000000249 -0.000009737 5 6 -0.000000655 -0.000002694 0.000009618 6 6 0.000225205 -0.001903979 0.000002159 7 6 0.000232294 0.002971301 0.000895510 8 6 -0.000028634 -0.000004873 -0.000001821 9 6 0.000004704 -0.000007988 -0.000024057 10 6 0.000020283 0.000002317 0.000034676 11 1 -0.000001964 -0.000002504 -0.000003309 12 6 0.000002826 0.000009169 0.000014329 13 6 0.000015069 -0.000004223 -0.000013178 14 6 -0.000016697 0.000002828 -0.000000680 15 6 0.000011345 0.000008334 0.000003222 16 1 0.000000498 -0.000003172 0.000003334 17 1 0.000000084 -0.000003197 0.000000766 18 1 -0.000002391 0.000001813 0.000002752 19 1 0.000000108 -0.000002793 -0.000000758 20 6 -0.001612667 -0.001469825 -0.002898200 21 8 0.001173363 0.000399106 0.002001926 22 1 -0.000005162 0.000004438 -0.000005064 23 1 0.000002259 0.000002251 -0.000001744 24 1 0.000000423 0.000001445 -0.000001697 25 1 -0.000002724 0.000000209 -0.000000174 26 1 0.000000021 0.000000848 0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971301 RMS 0.000641225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002538847 RMS 0.000282415 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 15 out of 61 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= -1.69D-07 DEPred=-1.59D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.58D-03 DXMaxT set to 5.75D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00903 0.01391 0.01539 0.01699 0.01810 Eigenvalues --- 0.01855 0.01923 0.01947 0.01961 0.02033 Eigenvalues --- 0.02073 0.02108 0.02157 0.02175 0.02194 Eigenvalues --- 0.02208 0.02213 0.02388 0.02447 0.02507 Eigenvalues --- 0.02783 0.04212 0.13737 0.14945 0.15139 Eigenvalues --- 0.15610 0.15891 0.15996 0.16000 0.16008 Eigenvalues --- 0.16012 0.16169 0.18012 0.20913 0.21089 Eigenvalues --- 0.21935 0.22131 0.22580 0.22857 0.23799 Eigenvalues --- 0.24358 0.24727 0.27938 0.31070 0.32625 Eigenvalues --- 0.34519 0.34994 0.35124 0.35132 0.35182 Eigenvalues --- 0.35207 0.35232 0.35274 0.35805 0.36155 Eigenvalues --- 0.36823 0.38605 0.38955 0.40200 0.40279 Eigenvalues --- 0.41425 0.41629 0.44614 0.45187 0.47614 Eigenvalues --- 0.48298 0.48890 0.49892 0.50353 0.50726 Eigenvalues --- 0.850451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.04467039D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98856 0.01646 -0.00502 Iteration 1 RMS(Cart)= 0.00008541 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70202 0.00001 -0.00000 0.00002 0.00002 2.70204 R2 2.73113 0.00001 0.00000 0.00003 0.00003 2.73115 R3 2.64339 -0.00001 0.00000 -0.00005 -0.00005 2.64334 R4 2.58705 -0.00000 0.00000 -0.00001 -0.00001 2.58703 R5 2.05485 0.00000 0.00000 0.00000 0.00000 2.05486 R6 2.69259 0.00001 -0.00000 0.00002 0.00002 2.69261 R7 2.05307 -0.00000 -0.00000 0.00000 0.00000 2.05307 R8 2.58913 -0.00001 0.00000 -0.00001 -0.00001 2.58912 R9 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R10 2.70631 0.00000 -0.00000 0.00001 0.00001 2.70633 R11 2.05153 0.00000 -0.00000 0.00000 0.00000 2.05153 R12 2.66363 -0.00003 0.00000 -0.00004 -0.00003 2.66359 R13 2.66308 -0.00001 0.00000 0.00003 0.00003 2.66312 R14 2.84448 -0.00001 -0.00000 -0.00004 -0.00004 2.84443 R15 2.72957 -0.00002 0.00000 -0.00005 -0.00005 2.72953 R16 2.70570 -0.00001 0.00000 -0.00001 -0.00001 2.70569 R17 2.64368 0.00003 -0.00000 0.00005 0.00005 2.64373 R18 2.70150 -0.00001 0.00000 -0.00002 -0.00002 2.70148 R19 2.05624 0.00000 0.00000 -0.00000 -0.00000 2.05624 R20 2.58770 0.00001 -0.00000 0.00002 0.00002 2.58772 R21 2.05486 -0.00000 0.00000 -0.00000 -0.00000 2.05486 R22 2.69219 -0.00001 0.00000 -0.00003 -0.00003 2.69216 R23 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R24 2.58974 0.00001 -0.00000 0.00002 0.00002 2.58976 R25 2.05314 -0.00000 -0.00000 -0.00000 -0.00000 2.05314 R26 2.05309 -0.00000 -0.00000 -0.00000 -0.00000 2.05308 R27 2.29072 0.00000 0.00000 0.00001 0.00001 2.29073 R28 2.10537 0.00000 -0.00000 0.00002 0.00001 2.10538 A1 2.07496 -0.00001 0.00000 -0.00002 -0.00002 2.07494 A2 2.12500 0.00001 0.00000 0.00001 0.00002 2.12501 A3 2.08323 -0.00000 -0.00000 0.00001 0.00001 2.08323 A4 2.11246 0.00000 0.00000 0.00001 0.00001 2.11247 A5 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A6 2.10605 -0.00000 -0.00000 -0.00001 -0.00002 2.10604 A7 2.09729 0.00000 0.00000 0.00001 0.00001 2.09730 A8 2.09935 -0.00001 -0.00000 -0.00003 -0.00003 2.09932 A9 2.08653 0.00000 0.00000 0.00003 0.00003 2.08656 A10 2.10706 -0.00000 -0.00000 -0.00001 -0.00001 2.10705 A11 2.08446 0.00000 0.00000 0.00001 0.00001 2.08448 A12 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A13 2.11154 -0.00000 0.00000 0.00001 0.00001 2.11155 A14 2.09255 0.00000 -0.00000 -0.00001 -0.00001 2.09254 A15 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07891 A16 2.06304 0.00001 0.00000 0.00000 0.00000 2.06304 A17 2.07745 -0.00003 0.00000 0.00000 0.00000 2.07745 A18 2.14269 0.00002 -0.00000 -0.00000 -0.00000 2.14269 A19 2.11757 0.00005 0.00000 -0.00001 -0.00001 2.11757 A20 2.08753 -0.00001 0.00000 -0.00002 -0.00002 2.08752 A21 2.07452 0.00001 0.00000 0.00002 0.00003 2.07455 A22 2.07983 -0.00003 -0.00000 0.00000 0.00000 2.07983 A23 2.13996 0.00001 0.00000 -0.00004 -0.00004 2.13992 A24 2.06339 0.00002 -0.00000 0.00004 0.00004 2.06342 A25 2.08155 -0.00000 0.00000 0.00000 0.00000 2.08155 A26 2.07472 -0.00001 0.00000 -0.00001 -0.00001 2.07471 A27 2.12690 0.00001 -0.00000 0.00001 0.00001 2.12692 A28 2.12673 0.00001 0.00000 -0.00001 -0.00001 2.12672 A29 2.07812 0.00000 -0.00000 0.00004 0.00003 2.07815 A30 2.07833 -0.00001 0.00000 -0.00003 -0.00003 2.07831 A31 2.11263 -0.00000 -0.00000 -0.00001 -0.00001 2.11262 A32 2.06496 0.00000 0.00000 0.00002 0.00002 2.06497 A33 2.10559 0.00000 -0.00000 -0.00001 -0.00001 2.10559 A34 2.09754 0.00000 -0.00000 0.00002 0.00002 2.09756 A35 2.09933 -0.00001 0.00000 -0.00003 -0.00003 2.09930 A36 2.08630 0.00000 -0.00000 0.00001 0.00001 2.08631 A37 2.10588 -0.00000 0.00000 -0.00002 -0.00002 2.10586 A38 2.08485 0.00000 -0.00000 0.00001 0.00001 2.08486 A39 2.09242 0.00000 0.00000 0.00001 0.00001 2.09243 A40 2.11217 -0.00001 0.00000 -0.00001 -0.00001 2.11216 A41 2.08080 0.00000 0.00000 -0.00001 -0.00001 2.08079 A42 2.09002 0.00001 -0.00000 0.00003 0.00002 2.09004 A43 2.17896 0.00001 -0.00000 -0.00002 -0.00003 2.17894 A44 2.00616 0.00001 0.00001 0.00000 0.00001 2.00617 A45 2.09786 0.00002 -0.00000 0.00002 0.00002 2.09788 D1 0.00091 -0.00002 0.00001 0.00008 0.00009 0.00100 D2 -3.14032 0.00000 0.00000 0.00002 0.00002 -3.14030 D3 -3.13677 -0.00006 -0.00000 0.00005 0.00005 -3.13672 D4 0.00519 -0.00004 -0.00001 -0.00002 -0.00002 0.00516 D5 0.00482 0.00003 -0.00000 -0.00007 -0.00007 0.00475 D6 -3.13465 0.00006 0.00000 -0.00005 -0.00005 -3.13470 D7 -3.14059 0.00007 0.00001 -0.00004 -0.00003 -3.14062 D8 0.00313 0.00011 0.00001 -0.00002 -0.00001 0.00311 D9 3.13829 0.00012 0.00001 0.00001 0.00002 3.13830 D10 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 D11 0.00062 0.00008 0.00000 -0.00003 -0.00002 0.00060 D12 -3.13765 -0.00002 -0.00000 -0.00003 -0.00003 -3.13768 D13 -0.00486 -0.00000 -0.00000 -0.00003 -0.00003 -0.00490 D14 3.14155 0.00001 -0.00001 -0.00005 -0.00006 3.14149 D15 3.13636 -0.00002 -0.00000 0.00004 0.00004 3.13639 D16 -0.00041 -0.00001 -0.00000 0.00001 0.00001 -0.00040 D17 0.00296 0.00001 -0.00000 -0.00003 -0.00003 0.00293 D18 -3.13106 0.00000 -0.00000 -0.00005 -0.00005 -3.13111 D19 3.13977 0.00000 0.00000 -0.00001 -0.00001 3.13976 D20 0.00574 -0.00001 0.00000 -0.00002 -0.00002 0.00572 D21 0.00299 -0.00000 0.00001 0.00004 0.00005 0.00303 D22 -3.11803 -0.00002 0.00000 -0.00003 -0.00003 -3.11806 D23 3.13698 0.00001 0.00001 0.00005 0.00006 3.13704 D24 0.01596 -0.00001 0.00000 -0.00002 -0.00002 0.01594 D25 -0.00678 -0.00002 -0.00000 0.00001 0.00001 -0.00677 D26 3.13260 -0.00006 -0.00001 -0.00001 -0.00001 3.13259 D27 3.11440 0.00000 -0.00000 0.00008 0.00008 3.11448 D28 -0.02941 -0.00004 -0.00000 0.00007 0.00007 -0.02934 D29 -0.00196 -0.00030 -0.00001 0.00004 0.00002 -0.00193 D30 3.04802 0.00037 0.00004 0.00006 0.00010 3.04812 D31 -3.14132 -0.00026 -0.00001 0.00006 0.00004 -3.14128 D32 -0.09134 0.00041 0.00004 0.00008 0.00012 -0.09122 D33 -0.00283 0.00030 0.00001 -0.00001 0.00000 -0.00283 D34 -3.13935 0.00026 0.00001 -0.00005 -0.00004 -3.13939 D35 -3.05348 -0.00036 -0.00004 -0.00003 -0.00007 -3.05355 D36 0.09319 -0.00040 -0.00004 -0.00007 -0.00011 0.09308 D37 1.46608 -0.00254 0.00000 0.00000 -0.00000 1.46608 D38 -1.69695 -0.00033 0.00003 -0.00016 -0.00013 -1.69708 D39 -1.76487 -0.00189 0.00005 0.00002 0.00007 -1.76479 D40 1.35529 0.00032 0.00008 -0.00014 -0.00005 1.35524 D41 0.00651 -0.00011 -0.00000 -0.00004 -0.00004 0.00647 D42 -3.13893 -0.00007 -0.00001 -0.00009 -0.00010 -3.13903 D43 -3.13994 -0.00007 0.00000 -0.00000 -0.00000 -3.13994 D44 -0.00219 -0.00003 -0.00000 -0.00006 -0.00006 -0.00225 D45 -3.13902 0.00006 -0.00000 0.00005 0.00005 -3.13897 D46 0.02384 0.00004 0.00000 0.00015 0.00015 0.02399 D47 0.00761 0.00002 -0.00001 0.00001 0.00001 0.00761 D48 -3.11273 -0.00000 -0.00000 0.00011 0.00011 -3.11261 D49 -0.00545 -0.00008 -0.00000 0.00006 0.00005 -0.00539 D50 3.13283 0.00002 -0.00000 0.00006 0.00006 3.13289 D51 3.14011 -0.00012 -0.00000 0.00011 0.00011 3.14022 D52 -0.00480 -0.00002 0.00000 0.00012 0.00012 -0.00468 D53 -0.00464 0.00002 0.00001 0.00007 0.00008 -0.00456 D54 3.13624 -0.00000 0.00000 -0.00001 -0.00001 3.13623 D55 3.13300 0.00006 0.00001 0.00001 0.00002 3.13302 D56 -0.00930 0.00004 -0.00000 -0.00006 -0.00007 -0.00937 D57 0.00621 0.00000 -0.00001 -0.00003 -0.00004 0.00617 D58 -3.14135 -0.00001 -0.00001 -0.00001 -0.00002 -3.14136 D59 -3.13466 0.00002 -0.00000 0.00005 0.00005 -3.13461 D60 0.00097 0.00001 -0.00000 0.00007 0.00007 0.00104 D61 -0.00073 -0.00001 0.00000 -0.00002 -0.00002 -0.00075 D62 3.13197 -0.00000 0.00000 -0.00007 -0.00007 3.13189 D63 -3.13641 -0.00000 0.00001 -0.00004 -0.00004 -3.13644 D64 -0.00371 0.00001 0.00000 -0.00010 -0.00009 -0.00380 D65 -0.00628 0.00000 0.00001 0.00003 0.00003 -0.00625 D66 3.11394 0.00002 -0.00000 -0.00007 -0.00007 3.11387 D67 -3.13894 -0.00001 0.00001 0.00008 0.00009 -3.13885 D68 -0.01872 0.00001 0.00000 -0.00002 -0.00002 -0.01873 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-8.492208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4298 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4453 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3988 -DE/DX = 0.0 ! ! R4 R(2,3) 1.369 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4249 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3701 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4321 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0856 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4095 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4092 -DE/DX = 0.0 ! ! R14 R(7,20) 1.5052 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4444 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4318 -DE/DX = 0.0 ! ! R17 R(9,10) 1.399 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4296 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3694 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4246 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3704 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0864 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2122 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1141 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8863 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.7533 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.36 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0351 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2969 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.668 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.166 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.2838 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5496 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7255 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4309 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8422 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9821 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.8944 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.1132 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.2037 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0289 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.7673 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.3279 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 119.6068 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.8614 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.1655 -DE/DX = 0.0 ! ! A23 A(7,8,15) 122.6106 -DE/DX = 0.0 ! ! A24 A(9,8,15) 118.2233 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.264 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.8729 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.8627 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.8525 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0675 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0797 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0449 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3134 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6417 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1802 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.2828 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5362 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.658 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4534 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.8867 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0187 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.2211 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.749 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.8455 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.9445 -DE/DX = 0.0 ! ! A45 A(21,20,22) 120.1987 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0521 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.9271 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.7236 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.2972 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2761 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.602 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) -179.9427 -DE/DX = 0.0001 ! ! D8 D(10,1,6,7) 0.1792 -DE/DX = 0.0001 ! ! D9 D(2,1,10,9) 179.8105 -DE/DX = 0.0001 ! ! D10 D(2,1,10,11) 0.0004 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.0358 -DE/DX = 0.0001 ! ! D12 D(6,1,10,11) -179.7743 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.2787 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9977 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.7 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.0236 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.1696 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.3966 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.8953 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.329 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1712 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.6501 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.7357 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.9144 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.3884 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.4848 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) 178.442 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.6848 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -0.1121 -DE/DX = -0.0003 ! ! D30 D(1,6,7,20) 174.6388 -DE/DX = 0.0004 ! ! D31 D(5,6,7,8) -179.9843 -DE/DX = -0.0003 ! ! D32 D(5,6,7,20) -5.2334 -DE/DX = 0.0004 ! ! D33 D(6,7,8,9) -0.1624 -DE/DX = 0.0003 ! ! D34 D(6,7,8,15) -179.8715 -DE/DX = 0.0003 ! ! D35 D(20,7,8,9) -174.9515 -DE/DX = -0.0004 ! ! D36 D(20,7,8,15) 5.3394 -DE/DX = -0.0004 ! ! D37 D(6,7,20,21) 84.0 -DE/DX = -0.0025 ! ! D38 D(6,7,20,22) -97.228 -DE/DX = -0.0003 ! ! D39 D(8,7,20,21) -101.1194 -DE/DX = -0.0019 ! ! D40 D(8,7,20,22) 77.6526 -DE/DX = 0.0003 ! ! D41 D(7,8,9,10) 0.373 -DE/DX = -0.0001 ! ! D42 D(7,8,9,12) -179.8472 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) -179.9051 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) -0.1253 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.8524 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) 1.3657 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 0.4359 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.346 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.312 -DE/DX = -0.0001 ! ! D50 D(8,9,10,11) 179.498 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.915 -DE/DX = -0.0001 ! ! D52 D(12,9,10,11) -0.2749 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.2659 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.6933 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.5079 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.5329 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.3555 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9859 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.6027 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.0558 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.0417 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.4485 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.7028 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.2126 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.36 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.4155 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.848 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.0724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838144 RMS(Int)= 0.00576392 Iteration 2 RMS(Cart)= 0.00016958 RMS(Int)= 0.00576115 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00576115 Iteration 1 RMS(Cart)= 0.00359591 RMS(Int)= 0.00245972 Iteration 2 RMS(Cart)= 0.00153959 RMS(Int)= 0.00274410 Iteration 3 RMS(Cart)= 0.00065832 RMS(Int)= 0.00301078 Iteration 4 RMS(Cart)= 0.00028136 RMS(Int)= 0.00314406 Iteration 5 RMS(Cart)= 0.00012023 RMS(Int)= 0.00320400 Iteration 6 RMS(Cart)= 0.00005137 RMS(Int)= 0.00323013 Iteration 7 RMS(Cart)= 0.00002195 RMS(Int)= 0.00324138 Iteration 8 RMS(Cart)= 0.00000938 RMS(Int)= 0.00324620 Iteration 9 RMS(Cart)= 0.00000401 RMS(Int)= 0.00324826 Iteration 10 RMS(Cart)= 0.00000171 RMS(Int)= 0.00324914 Iteration 11 RMS(Cart)= 0.00000073 RMS(Int)= 0.00324952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032344 -0.002878 0.014960 2 6 0 0.006644 0.031843 1.443875 3 6 0 1.197975 0.079496 2.116530 4 6 0 2.427067 0.089444 1.395909 5 6 0 2.435812 0.054485 0.026289 6 6 0 1.213130 0.010918 -0.718226 7 6 0 1.179784 -0.018055 -2.127386 8 6 0 -0.043034 -0.047514 -2.827976 9 6 0 -1.281659 -0.067009 -2.085067 10 6 0 -1.241077 -0.042991 -0.687201 11 1 0 -2.176068 -0.048686 -0.130648 12 6 0 -2.517143 -0.103488 -2.803332 13 6 0 -2.538027 -0.113757 -4.172445 14 6 0 -1.317818 -0.095446 -4.907395 15 6 0 -0.111317 -0.067190 -4.258055 16 1 0 0.810550 -0.080541 -4.832812 17 1 0 -1.347908 -0.112914 -5.993313 18 1 0 -3.484150 -0.141066 -4.705736 19 1 0 -3.443851 -0.122962 -2.234791 20 6 0 2.459200 0.137392 -2.904953 21 8 0 3.176920 -0.778855 -3.244639 22 1 0 2.667555 1.172129 -3.261586 23 1 0 3.380508 0.039581 -0.508416 24 1 0 3.365914 0.117638 1.942016 25 1 0 1.213295 0.105894 3.202540 26 1 0 -0.936072 0.019951 1.985674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429868 0.000000 3 C 2.436609 1.368943 0.000000 4 C 2.822099 2.421583 1.424801 0.000000 5 C 2.468848 2.812636 2.429397 1.370094 0.000000 6 C 1.445323 2.476031 2.835626 2.439134 1.432185 7 C 2.461531 3.759342 4.245076 3.739101 2.494231 8 C 2.843307 4.272877 5.099448 4.895034 3.781787 9 C 2.444385 3.758049 4.880929 5.088843 4.276936 10 C 1.398455 2.470606 3.718183 4.220446 3.746743 11 H 2.149152 2.692553 4.055910 4.851629 4.615703 12 C 3.758607 4.942326 6.167709 6.489689 5.706442 13 C 4.881097 6.167625 7.317531 7.463244 6.511279 14 C 5.088280 6.489148 7.462931 7.334166 6.201086 15 C 4.274229 5.704009 6.509308 6.199616 4.985808 16 H 4.921118 6.328957 6.961973 6.437312 5.125483 17 H 6.151599 7.560921 8.502241 8.300120 7.111974 18 H 5.849704 7.073419 8.277334 8.498570 7.581310 19 H 4.088298 5.046035 6.365653 6.906140 6.301937 20 C 3.841010 4.993844 5.177772 4.301249 2.932508 21 O 4.639666 5.717521 5.778851 4.780263 3.455817 22 H 4.405208 5.524678 5.681342 4.787725 3.480368 23 H 3.453011 3.898007 3.413998 2.130256 1.085625 24 H 3.908481 3.397087 2.175286 1.086491 2.130513 25 H 3.424049 2.134102 1.086439 2.176563 3.403786 26 H 2.168169 1.087383 2.138884 3.415165 3.899998 6 7 8 9 10 6 C 0.000000 7 C 1.409852 0.000000 8 C 2.456096 1.409602 0.000000 9 C 2.845752 2.462294 1.444467 0.000000 10 C 2.454996 2.816971 2.453211 1.398661 0.000000 11 H 3.440271 3.905079 3.438809 2.149431 1.088113 12 C 4.275008 3.759185 2.474865 1.429565 2.471845 13 C 5.100819 4.244237 2.834956 2.436758 3.719410 14 C 4.895523 3.737975 2.439540 2.822703 4.221218 15 C 3.780297 2.491808 1.431843 2.468112 3.745389 16 H 4.135245 2.731221 2.179235 3.453639 4.625654 17 H 5.865219 4.619915 3.424373 3.909077 5.307648 18 H 6.163423 5.330601 3.921226 3.424084 4.603218 19 H 4.899528 4.626073 3.452987 2.168092 2.693259 20 C 2.520012 1.505217 2.510237 3.835104 4.317755 21 O 3.295902 2.411560 3.328148 4.661573 5.157585 22 H 3.151578 2.217298 3.003805 4.303017 4.835430 23 H 2.177698 2.732686 4.136253 4.922703 4.625779 24 H 3.423851 4.621430 5.865239 6.152352 5.306878 25 H 3.921916 5.331472 6.161900 5.849229 4.601760 26 H 3.454016 4.625533 4.896253 4.086310 2.690957 11 12 13 14 15 11 H 0.000000 12 C 2.694916 0.000000 13 C 4.058493 1.369311 0.000000 14 C 4.853462 2.421885 1.424569 0.000000 15 C 4.615086 2.811678 2.428666 1.370432 0.000000 16 H 5.570569 3.897801 3.413232 2.129726 1.086445 17 H 5.921217 3.397525 2.175303 1.086475 2.131283 18 H 4.759311 2.134398 1.086413 2.176177 3.403216 19 H 2.457683 1.087385 2.138950 3.415200 3.899037 20 C 5.405284 4.983206 5.161578 4.281338 2.912095 21 O 6.235749 5.750932 5.827846 4.840916 3.513685 22 H 5.895239 5.358945 5.438865 4.494289 3.201717 23 H 5.570102 6.330040 6.962592 6.437664 5.124845 24 H 5.919220 7.561587 8.502747 8.300433 7.110990 25 H 4.756240 7.073225 8.277141 8.498124 7.579250 26 H 2.453798 5.044760 6.364477 6.904597 6.298568 16 17 18 19 20 16 H 0.000000 17 H 2.450867 0.000000 18 H 4.297006 2.494430 0.000000 19 H 4.985122 4.303437 2.471340 0.000000 20 C 2.546013 4.908634 6.216411 5.946673 0.000000 21 O 2.934219 5.335986 6.849192 6.729383 1.212443 22 H 2.736129 5.023705 6.453955 6.330945 1.114127 23 H 5.031851 7.243292 8.048209 7.041213 2.569390 24 H 7.243443 9.232699 9.548975 7.992278 4.931088 25 H 8.047599 9.548369 9.201511 7.162817 6.233357 26 H 7.039357 7.990713 7.161955 4.911386 5.954821 21 22 23 24 25 21 O 0.000000 22 H 2.016452 0.000000 23 H 2.863251 3.061195 0.000000 24 H 5.266955 5.355104 2.451719 0.000000 25 H 6.797406 6.710936 4.297954 2.494560 0.000000 26 H 6.701565 6.468955 4.985352 4.303316 2.471421 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9539334 0.4467221 0.3075551 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3741846349 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.003023 -0.003777 -0.004601 Rot= 1.000000 -0.000185 -0.000746 0.000095 Ang= -0.09 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) = -652.836031932 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241824 -0.000153491 0.000223183 2 6 -0.000023335 -0.000029416 -0.000042295 3 6 0.000008082 0.000041778 0.000026949 4 6 0.000204798 -0.000017764 0.000023134 5 6 -0.000367182 -0.000106631 -0.000059184 6 6 -0.000172434 -0.002041505 -0.000171692 7 6 0.000844984 0.005271408 0.004809510 8 6 0.000657204 -0.000954881 -0.000965222 9 6 0.000128330 -0.000037733 0.000003822 10 6 -0.000144708 0.000183449 0.000094734 11 1 -0.000000175 -0.000019104 -0.000002363 12 6 0.000029285 0.000009684 -0.000058617 13 6 -0.000022478 0.000028905 -0.000036775 14 6 -0.000030971 -0.000008302 0.000060588 15 6 0.000110530 -0.000062201 -0.000308670 16 1 -0.000178208 -0.000034285 0.000101425 17 1 0.000010039 0.000001817 0.000002576 18 1 -0.000014631 0.000003133 0.000010420 19 1 0.000024637 -0.000017016 0.000022683 20 6 -0.006313493 -0.003656520 -0.011075007 21 8 0.002783810 0.000891066 0.004412773 22 1 0.001953788 0.000700630 0.003123531 23 1 0.000246297 0.000022292 -0.000207990 24 1 0.000002495 0.000024690 0.000011429 25 1 0.000019444 -0.000005490 -0.000007118 26 1 0.000002068 -0.000034512 0.000008178 ------------------------------------------------------------------- Cartesian Forces: Max 0.011075007 RMS 0.001883768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005541378 RMS 0.000769059 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00902 0.01391 0.01540 0.01699 0.01810 Eigenvalues --- 0.01855 0.01923 0.01947 0.01961 0.02033 Eigenvalues --- 0.02073 0.02108 0.02157 0.02175 0.02194 Eigenvalues --- 0.02208 0.02213 0.02388 0.02447 0.02507 Eigenvalues --- 0.02784 0.04223 0.13740 0.14950 0.15138 Eigenvalues --- 0.15610 0.15891 0.15995 0.16000 0.16008 Eigenvalues --- 0.16012 0.16168 0.18017 0.20910 0.21088 Eigenvalues --- 0.21927 0.22126 0.22572 0.22855 0.23798 Eigenvalues --- 0.24357 0.24727 0.27940 0.31063 0.32624 Eigenvalues --- 0.34519 0.34994 0.35124 0.35132 0.35182 Eigenvalues --- 0.35207 0.35232 0.35274 0.35805 0.36156 Eigenvalues --- 0.36823 0.38604 0.38955 0.40200 0.40279 Eigenvalues --- 0.41425 0.41629 0.44613 0.45185 0.47609 Eigenvalues --- 0.48298 0.48889 0.49892 0.50354 0.50723 Eigenvalues --- 0.850451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.43704941D-04 EMin= 9.02084826D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02272896 RMS(Int)= 0.00119049 Iteration 2 RMS(Cart)= 0.00116426 RMS(Int)= 0.00021906 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00021905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021905 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70206 0.00002 0.00000 0.00022 0.00022 2.70228 R2 2.73126 -0.00032 0.00000 -0.00024 -0.00023 2.73103 R3 2.64270 0.00023 0.00000 0.00009 0.00006 2.64275 R4 2.58693 0.00017 0.00000 0.00018 0.00017 2.58710 R5 2.05486 0.00000 0.00000 0.00004 0.00004 2.05489 R6 2.69248 0.00010 0.00000 0.00045 0.00044 2.69292 R7 2.05307 -0.00001 0.00000 -0.00001 -0.00001 2.05307 R8 2.58910 0.00000 0.00000 -0.00018 -0.00019 2.58892 R9 2.05317 0.00001 0.00000 -0.00006 -0.00006 2.05311 R10 2.70644 -0.00019 0.00000 -0.00015 -0.00014 2.70630 R11 2.05153 0.00032 0.00000 0.00105 0.00105 2.05258 R12 2.66423 -0.00058 0.00000 -0.00292 -0.00288 2.66135 R13 2.66376 -0.00017 0.00000 -0.00158 -0.00155 2.66221 R14 2.84445 0.00028 0.00000 0.00272 0.00272 2.84717 R15 2.72965 0.00011 0.00000 0.00006 0.00006 2.72971 R16 2.70579 0.00015 0.00000 0.00007 0.00007 2.70586 R17 2.64309 0.00043 0.00000 0.00119 0.00116 2.64424 R18 2.70149 -0.00000 0.00000 -0.00004 -0.00004 2.70144 R19 2.05624 -0.00000 0.00000 -0.00005 -0.00005 2.05619 R20 2.58762 0.00003 0.00000 0.00020 0.00019 2.58781 R21 2.05486 -0.00001 0.00000 -0.00004 -0.00004 2.05482 R22 2.69205 0.00002 0.00000 0.00014 0.00013 2.69218 R23 2.05302 0.00001 0.00000 0.00006 0.00006 2.05308 R24 2.58974 0.00001 0.00000 -0.00018 -0.00018 2.58956 R25 2.05314 -0.00000 0.00000 -0.00004 -0.00004 2.05310 R26 2.05308 -0.00020 0.00000 -0.00026 -0.00026 2.05283 R27 2.29118 -0.00026 0.00000 -0.00127 -0.00127 2.28991 R28 2.10540 0.00002 0.00000 0.00055 0.00055 2.10594 A1 2.07512 -0.00007 0.00000 -0.00125 -0.00124 2.07388 A2 2.12472 0.00039 0.00000 0.00181 0.00180 2.12652 A3 2.08333 -0.00032 0.00000 -0.00054 -0.00055 2.08279 A4 2.11252 -0.00005 0.00000 0.00029 0.00029 2.11281 A5 2.06465 0.00003 0.00000 0.00015 0.00015 2.06480 A6 2.10601 0.00002 0.00000 -0.00044 -0.00044 2.10557 A7 2.09722 0.00003 0.00000 0.00068 0.00067 2.09789 A8 2.09936 0.00000 0.00000 -0.00068 -0.00067 2.09868 A9 2.08660 -0.00003 0.00000 -0.00000 0.00000 2.08660 A10 2.10705 -0.00014 0.00000 -0.00105 -0.00105 2.10601 A11 2.08447 0.00006 0.00000 0.00044 0.00044 2.08491 A12 2.09163 0.00008 0.00000 0.00061 0.00061 2.09224 A13 2.11180 0.00001 0.00000 0.00016 0.00017 2.11196 A14 2.09239 0.00006 0.00000 -0.00060 -0.00060 2.09179 A15 2.07880 -0.00007 0.00000 0.00047 0.00047 2.07927 A16 2.06264 0.00022 0.00000 0.00117 0.00115 2.06379 A17 2.07882 0.00018 0.00000 -0.00083 -0.00077 2.07806 A18 2.14172 -0.00039 0.00000 -0.00034 -0.00039 2.14133 A19 2.11498 0.00061 0.00000 0.00370 0.00345 2.11843 A20 2.08760 0.00027 0.00000 -0.00270 -0.00313 2.08447 A21 2.07461 -0.00076 0.00000 0.00410 0.00369 2.07830 A22 2.08120 -0.00063 0.00000 -0.00262 -0.00257 2.07863 A23 2.13893 0.00053 0.00000 0.00116 0.00111 2.14003 A24 2.06304 0.00010 0.00000 0.00151 0.00148 2.06452 A25 2.08163 0.00017 0.00000 0.00067 0.00065 2.08229 A26 2.07489 -0.00012 0.00000 -0.00110 -0.00109 2.07380 A27 2.12665 -0.00005 0.00000 0.00045 0.00044 2.12709 A28 2.12631 -0.00001 0.00000 -0.00013 -0.00017 2.12614 A29 2.07835 0.00001 0.00000 0.00061 0.00062 2.07897 A30 2.07850 0.00000 0.00000 -0.00044 -0.00043 2.07807 A31 2.11266 0.00007 0.00000 -0.00002 -0.00002 2.11264 A32 2.06496 -0.00007 0.00000 0.00004 0.00004 2.06500 A33 2.10557 -0.00000 0.00000 -0.00002 -0.00002 2.10555 A34 2.09749 0.00001 0.00000 0.00071 0.00070 2.09819 A35 2.09934 -0.00002 0.00000 -0.00072 -0.00072 2.09862 A36 2.08635 0.00001 0.00000 0.00002 0.00002 2.08637 A37 2.10587 0.00003 0.00000 -0.00031 -0.00031 2.10556 A38 2.08486 -0.00001 0.00000 0.00016 0.00016 2.08502 A39 2.09242 -0.00003 0.00000 0.00015 0.00015 2.09258 A40 2.11239 -0.00009 0.00000 -0.00076 -0.00075 2.11164 A41 2.08068 0.00006 0.00000 -0.00109 -0.00110 2.07958 A42 2.08990 0.00004 0.00000 0.00185 0.00184 2.09174 A43 2.17711 0.00080 0.00000 -0.00046 -0.00190 2.17521 A44 2.00449 0.00015 0.00000 0.00579 0.00434 2.00883 A45 2.09609 -0.00011 0.00000 0.00443 0.00298 2.09907 D1 0.00171 -0.00001 0.00000 0.00156 0.00157 0.00328 D2 -3.14040 0.00002 0.00000 0.00166 0.00166 -3.13875 D3 -3.13428 -0.00006 0.00000 -0.00198 -0.00196 -3.13624 D4 0.00679 -0.00003 0.00000 -0.00188 -0.00186 0.00492 D5 0.00361 0.00004 0.00000 -0.00092 -0.00093 0.00268 D6 -3.13742 0.00007 0.00000 0.00132 0.00131 -3.13611 D7 3.13974 0.00009 0.00000 0.00254 0.00251 -3.14094 D8 -0.00130 0.00012 0.00000 0.00478 0.00475 0.00346 D9 3.13319 0.00026 0.00000 0.00881 0.00879 -3.14121 D10 -0.00085 0.00003 0.00000 0.00330 0.00329 0.00245 D11 -0.00278 0.00021 0.00000 0.00526 0.00526 0.00248 D12 -3.13681 -0.00002 0.00000 -0.00026 -0.00025 -3.13706 D13 -0.00476 -0.00002 0.00000 -0.00102 -0.00102 -0.00578 D14 3.14118 0.00000 0.00000 -0.00051 -0.00051 3.14067 D15 3.13736 -0.00005 0.00000 -0.00112 -0.00111 3.13625 D16 0.00012 -0.00002 0.00000 -0.00061 -0.00061 -0.00049 D17 0.00237 0.00002 0.00000 -0.00018 -0.00018 0.00219 D18 -3.13124 -0.00000 0.00000 -0.00087 -0.00088 -3.13212 D19 3.13965 -0.00000 0.00000 -0.00069 -0.00069 3.13896 D20 0.00604 -0.00003 0.00000 -0.00139 -0.00138 0.00465 D21 0.00313 0.00001 0.00000 0.00080 0.00080 0.00393 D22 -3.11712 -0.00004 0.00000 -0.00102 -0.00102 -3.11814 D23 3.13671 0.00003 0.00000 0.00150 0.00150 3.13821 D24 0.01646 -0.00002 0.00000 -0.00033 -0.00032 0.01613 D25 -0.00602 -0.00005 0.00000 -0.00024 -0.00023 -0.00625 D26 3.13499 -0.00007 0.00000 -0.00256 -0.00256 3.13243 D27 3.11439 0.00001 0.00000 0.00156 0.00157 3.11596 D28 -0.02778 -0.00002 0.00000 -0.00076 -0.00076 -0.02855 D29 0.01038 -0.00049 0.00000 -0.01892 -0.01895 -0.00857 D30 3.03310 0.00059 0.00000 0.03164 0.03157 3.06467 D31 -3.13063 -0.00046 0.00000 -0.01658 -0.01660 3.13596 D32 -0.10790 0.00062 0.00000 0.03399 0.03392 -0.07399 D33 -0.01514 0.00054 0.00000 0.02279 0.02281 0.00767 D34 3.13318 0.00048 0.00000 0.01458 0.01463 -3.13537 D35 -3.03873 -0.00060 0.00000 -0.02696 -0.02707 -3.06581 D36 0.10959 -0.00066 0.00000 -0.03516 -0.03526 0.07434 D37 1.57079 -0.00554 0.00000 0.00000 0.00001 1.57080 D38 -1.68359 0.00301 0.00000 0.10032 0.10035 -1.58325 D39 -1.68692 -0.00440 0.00000 0.04938 0.04935 -1.63757 D40 1.34188 0.00416 0.00000 0.14970 0.14969 1.49157 D41 0.01086 -0.00021 0.00000 -0.01251 -0.01250 -0.00164 D42 -3.13629 -0.00013 0.00000 -0.01029 -0.01027 3.13662 D43 -3.13717 -0.00016 0.00000 -0.00466 -0.00468 3.14134 D44 -0.00113 -0.00008 0.00000 -0.00244 -0.00245 -0.00358 D45 -3.14137 0.00012 0.00000 0.00772 0.00772 -3.13364 D46 0.02242 0.00008 0.00000 0.00793 0.00793 0.03035 D47 0.00689 0.00006 0.00000 -0.00039 -0.00038 0.00651 D48 -3.11251 0.00003 0.00000 -0.00017 -0.00017 -3.11268 D49 -0.00200 -0.00017 0.00000 -0.00141 -0.00139 -0.00338 D50 3.13204 0.00006 0.00000 0.00411 0.00412 3.13615 D51 -3.13786 -0.00025 0.00000 -0.00369 -0.00368 -3.14154 D52 -0.00383 -0.00002 0.00000 0.00183 0.00182 -0.00201 D53 -0.00527 0.00003 0.00000 0.00311 0.00311 -0.00216 D54 3.13633 -0.00001 0.00000 0.00104 0.00104 3.13737 D55 3.13062 0.00012 0.00000 0.00539 0.00540 3.13602 D56 -0.01096 0.00008 0.00000 0.00332 0.00333 -0.00763 D57 0.00604 0.00003 0.00000 -0.00091 -0.00091 0.00514 D58 -3.14105 -0.00001 0.00000 -0.00044 -0.00044 -3.14149 D59 -3.13556 0.00007 0.00000 0.00121 0.00121 -3.13435 D60 0.00053 0.00003 0.00000 0.00168 0.00168 0.00221 D61 -0.00020 -0.00004 0.00000 -0.00202 -0.00202 -0.00222 D62 3.13202 -0.00002 0.00000 -0.00149 -0.00150 3.13052 D63 -3.13633 -0.00000 0.00000 -0.00248 -0.00248 -3.13882 D64 -0.00412 0.00001 0.00000 -0.00196 -0.00196 -0.00607 D65 -0.00636 -0.00000 0.00000 0.00265 0.00265 -0.00371 D66 3.11293 0.00003 0.00000 0.00240 0.00240 3.11533 D67 -3.13853 -0.00002 0.00000 0.00212 0.00212 -3.13641 D68 -0.01925 0.00001 0.00000 0.00187 0.00187 -0.01738 Item Value Threshold Converged? Maximum Force 0.003732 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.172556 0.001800 NO RMS Displacement 0.022920 0.001200 NO Predicted change in Energy=-4.397938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034659 0.003655 0.012363 2 6 0 0.008665 0.028029 1.441482 3 6 0 1.201806 0.074658 2.111179 4 6 0 2.429542 0.092709 1.387950 5 6 0 2.434066 0.066387 0.018214 6 6 0 1.209336 0.024976 -0.722908 7 6 0 1.172377 0.007870 -2.130645 8 6 0 -0.048584 -0.039760 -2.831825 9 6 0 -1.286006 -0.061903 -2.086925 10 6 0 -1.244147 -0.037604 -0.688490 11 1 0 -2.178736 -0.049243 -0.131404 12 6 0 -2.521675 -0.104021 -2.804516 13 6 0 -2.543032 -0.120786 -4.173658 14 6 0 -1.323601 -0.102622 -4.910039 15 6 0 -0.116829 -0.065639 -4.261846 16 1 0 0.805586 -0.076882 -4.835513 17 1 0 -1.354589 -0.126705 -5.995786 18 1 0 -3.489693 -0.152750 -4.705798 19 1 0 -3.448080 -0.124484 -2.235555 20 6 0 2.458043 0.130597 -2.906544 21 8 0 3.146038 -0.805287 -3.251757 22 1 0 2.753389 1.172299 -3.170274 23 1 0 3.377911 0.058522 -0.519259 24 1 0 3.369654 0.120823 1.931823 25 1 0 1.219356 0.093590 3.197308 26 1 0 -0.932252 0.008991 1.986238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429983 0.000000 3 C 2.436989 1.369034 0.000000 4 C 2.823554 2.422332 1.425034 0.000000 5 C 2.469529 2.812424 2.428793 1.369996 0.000000 6 C 1.445200 2.475117 2.834533 2.439101 1.432111 7 C 2.459561 3.756957 4.242452 3.737402 2.492565 8 C 2.844553 4.274228 5.099986 4.895422 3.781209 9 C 2.444827 3.759511 4.881797 5.089594 4.276331 10 C 1.398484 2.471968 3.719333 4.221916 3.746931 11 H 2.149542 2.695304 4.058645 4.854360 4.616676 12 C 3.759209 4.944549 6.169303 6.490765 5.705805 13 C 4.881618 6.169531 7.318552 7.463482 6.509864 14 C 5.089471 6.491057 7.463687 7.334092 6.199702 15 C 4.275560 5.705477 6.509526 6.199134 4.984316 16 H 4.920813 6.328250 6.959633 6.434088 5.121635 17 H 6.152810 7.562762 8.502858 8.299840 7.110513 18 H 5.850023 7.075327 8.278470 8.498904 7.579923 19 H 4.089131 5.049054 6.368296 6.908213 6.302027 20 C 3.840534 4.991523 5.172892 4.294756 2.925562 21 O 4.628791 5.706489 5.771952 4.779817 3.458242 22 H 4.389547 5.487363 5.613018 4.695508 3.389906 23 H 3.454167 3.898366 3.413927 2.130263 1.086179 24 H 3.909911 3.397836 2.175744 1.086462 2.130772 25 H 3.424108 2.133774 1.086435 2.176770 3.403365 26 H 2.168383 1.087404 2.138721 3.415643 3.899808 6 7 8 9 10 6 C 0.000000 7 C 1.408326 0.000000 8 C 2.456437 1.408783 0.000000 9 C 2.845140 2.459762 1.444499 0.000000 10 C 2.454522 2.814511 2.454233 1.399273 0.000000 11 H 3.440119 3.902587 3.439463 2.149696 1.088089 12 C 4.274363 3.756680 2.474076 1.429541 2.472662 13 C 5.099921 4.242019 2.833611 2.436808 3.720272 14 C 4.895316 3.737265 2.438974 2.823658 4.222798 15 C 3.780344 2.491881 1.431882 2.469265 3.747066 16 H 4.133631 2.730939 2.178474 3.453942 4.626094 17 H 5.865148 4.619847 3.424012 3.909999 5.309193 18 H 6.162457 5.328425 3.919920 3.423884 4.603749 19 H 4.899180 4.623543 3.452432 2.168080 2.694119 20 C 2.517676 1.506658 2.513521 3.837543 4.319059 21 O 3.291691 2.411110 3.311795 4.642464 5.141343 22 H 3.112884 2.221783 3.071594 4.360460 4.858334 23 H 2.178375 2.731943 4.135032 4.921809 4.626154 24 H 3.423998 4.620004 5.865363 6.152959 5.308324 25 H 3.920829 5.328850 6.162459 5.850140 4.602769 26 H 3.453423 4.623656 4.898671 4.089111 2.693254 11 12 13 14 15 11 H 0.000000 12 C 2.695577 0.000000 13 C 4.059267 1.369411 0.000000 14 C 4.854839 2.422521 1.424640 0.000000 15 C 4.616522 2.812218 2.428432 1.370337 0.000000 16 H 5.570958 3.898249 3.413681 2.130646 1.086309 17 H 5.922516 3.398059 2.175450 1.086456 2.131274 18 H 4.759665 2.134082 1.086444 2.176277 3.403072 19 H 2.458525 1.087365 2.139012 3.415664 3.899558 20 C 5.406798 4.986286 5.165223 4.285933 2.916388 21 O 6.217831 5.728418 5.803789 4.818850 3.494804 22 H 5.920537 5.439584 5.543549 4.612381 3.310917 23 H 5.571209 6.328818 6.960198 6.434993 5.122068 24 H 5.922032 7.562488 8.502655 8.299859 7.109983 25 H 4.758965 7.075044 8.278446 8.499071 7.579559 26 H 2.457951 5.048798 6.368342 6.908274 6.301510 16 17 18 19 20 16 H 0.000000 17 H 2.452564 0.000000 18 H 4.297906 2.494677 0.000000 19 H 4.985551 4.303725 2.470756 0.000000 20 C 2.548447 4.913836 6.220383 5.949587 0.000000 21 O 2.918317 5.314679 6.824439 6.706606 1.211770 22 H 2.850862 5.152322 6.564272 6.404184 1.114417 23 H 5.026454 7.240388 8.045852 7.040833 2.559391 24 H 7.239501 9.231833 9.549005 7.994293 4.923508 25 H 8.045276 9.549173 9.202984 7.165787 6.228381 26 H 7.040152 7.994341 7.165893 4.916375 5.953840 21 22 23 24 25 21 O 0.000000 22 H 2.017835 0.000000 23 H 2.875148 2.942517 0.000000 24 H 5.270407 5.245644 2.451888 0.000000 25 H 6.790473 6.637994 4.298076 2.495190 0.000000 26 H 6.688205 6.444133 4.985727 4.303703 2.470478 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9567714 0.4464619 0.3079340 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5604316121 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.003848 0.006573 -0.004845 Rot= 0.999999 0.000710 -0.000559 0.000757 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.836484140 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341413 -0.000136896 0.000260463 2 6 -0.000094220 0.000086036 -0.000115082 3 6 0.000070428 -0.000006892 0.000035892 4 6 -0.000112057 0.000006119 0.000088389 5 6 0.000051311 0.000051861 -0.000116250 6 6 0.000028169 -0.000613037 0.000310656 7 6 0.000383844 0.001403441 0.000009533 8 6 0.000121529 -0.000070589 -0.000101793 9 6 -0.000072478 0.000056157 0.000100258 10 6 -0.000180790 -0.000020176 -0.000355473 11 1 0.000014824 0.000032589 0.000033980 12 6 -0.000016518 -0.000125517 -0.000083283 13 6 -0.000165509 0.000045547 0.000096666 14 6 0.000112855 -0.000031881 0.000068467 15 6 -0.000106930 -0.000133712 -0.000019080 16 1 -0.000109366 0.000035011 -0.000032741 17 1 -0.000006501 0.000043319 -0.000008179 18 1 0.000016815 -0.000021531 -0.000021150 19 1 -0.000018429 0.000037354 0.000000257 20 6 -0.001058842 -0.000389924 -0.000988006 21 8 0.000680608 -0.000010731 0.000570565 22 1 0.000134815 -0.000147925 0.000217292 23 1 -0.000062967 -0.000036987 0.000042921 24 1 -0.000002891 -0.000019345 0.000019022 25 1 0.000048538 -0.000013525 0.000001346 26 1 0.000002348 -0.000018767 -0.000014670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403441 RMS 0.000285200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941871 RMS 0.000136718 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-04 DEPred=-4.40D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 9.6679D-01 6.0927D-01 Trust test= 1.03D+00 RLast= 2.03D-01 DXMaxT set to 6.09D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00883 0.01391 0.01531 0.01699 0.01809 Eigenvalues --- 0.01854 0.01923 0.01947 0.01960 0.02033 Eigenvalues --- 0.02073 0.02107 0.02158 0.02175 0.02193 Eigenvalues --- 0.02207 0.02213 0.02382 0.02446 0.02506 Eigenvalues --- 0.02783 0.04171 0.13734 0.14968 0.15124 Eigenvalues --- 0.15610 0.15890 0.15996 0.16000 0.16008 Eigenvalues --- 0.16012 0.16167 0.18049 0.20916 0.21081 Eigenvalues --- 0.21946 0.22137 0.22588 0.22863 0.23799 Eigenvalues --- 0.24349 0.24746 0.27933 0.31083 0.32629 Eigenvalues --- 0.34521 0.34994 0.35124 0.35132 0.35182 Eigenvalues --- 0.35207 0.35232 0.35274 0.35801 0.36154 Eigenvalues --- 0.36825 0.38604 0.38956 0.40201 0.40287 Eigenvalues --- 0.41430 0.41629 0.44626 0.45193 0.47674 Eigenvalues --- 0.48297 0.48900 0.49906 0.50353 0.50752 Eigenvalues --- 0.850611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.82334800D-06 EMin= 8.82523872D-03 Quartic linear search produced a step of 0.08656. Iteration 1 RMS(Cart)= 0.00381961 RMS(Int)= 0.00002797 Iteration 2 RMS(Cart)= 0.00001999 RMS(Int)= 0.00002118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002118 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70228 -0.00008 0.00002 -0.00024 -0.00022 2.70206 R2 2.73103 -0.00009 -0.00002 -0.00026 -0.00028 2.73075 R3 2.64275 0.00021 0.00000 0.00041 0.00041 2.64316 R4 2.58710 0.00004 0.00001 0.00009 0.00011 2.58721 R5 2.05489 -0.00001 0.00000 -0.00003 -0.00002 2.05487 R6 2.69292 -0.00009 0.00004 -0.00024 -0.00020 2.69273 R7 2.05307 0.00000 -0.00000 -0.00001 -0.00001 2.05306 R8 2.58892 0.00009 -0.00002 0.00017 0.00016 2.58907 R9 2.05311 0.00001 -0.00000 0.00002 0.00002 2.05313 R10 2.70630 -0.00002 -0.00001 -0.00009 -0.00010 2.70620 R11 2.05258 -0.00008 0.00009 -0.00023 -0.00014 2.05244 R12 2.66135 0.00034 -0.00025 0.00099 0.00075 2.66210 R13 2.66221 0.00031 -0.00013 0.00039 0.00026 2.66247 R14 2.84717 -0.00015 0.00024 -0.00075 -0.00052 2.84665 R15 2.72971 0.00016 0.00001 0.00051 0.00051 2.73022 R16 2.70586 0.00006 0.00001 0.00006 0.00007 2.70594 R17 2.64424 -0.00016 0.00010 -0.00051 -0.00041 2.64383 R18 2.70144 0.00006 -0.00000 0.00017 0.00016 2.70160 R19 2.05619 0.00000 -0.00000 0.00003 0.00002 2.05621 R20 2.58781 -0.00014 0.00002 -0.00027 -0.00025 2.58756 R21 2.05482 0.00001 -0.00000 0.00004 0.00004 2.05486 R22 2.69218 0.00004 0.00001 0.00012 0.00013 2.69231 R23 2.05308 -0.00000 0.00001 -0.00003 -0.00002 2.05306 R24 2.58956 -0.00002 -0.00002 -0.00011 -0.00013 2.58944 R25 2.05310 0.00001 -0.00000 0.00003 0.00003 2.05313 R26 2.05283 -0.00008 -0.00002 -0.00016 -0.00018 2.05265 R27 2.28991 0.00023 -0.00011 0.00041 0.00030 2.29021 R28 2.10594 -0.00015 0.00005 -0.00054 -0.00050 2.10545 A1 2.07388 0.00010 -0.00011 0.00053 0.00043 2.07431 A2 2.12652 -0.00007 0.00016 -0.00041 -0.00025 2.12626 A3 2.08279 -0.00003 -0.00005 -0.00013 -0.00017 2.08261 A4 2.11281 -0.00001 0.00003 -0.00017 -0.00014 2.11267 A5 2.06480 -0.00001 0.00001 -0.00009 -0.00007 2.06472 A6 2.10557 0.00002 -0.00004 0.00025 0.00022 2.10579 A7 2.09789 -0.00005 0.00006 -0.00025 -0.00019 2.09770 A8 2.09868 0.00007 -0.00006 0.00048 0.00043 2.09911 A9 2.08660 -0.00002 0.00000 -0.00024 -0.00024 2.08637 A10 2.10601 0.00004 -0.00009 0.00031 0.00022 2.10623 A11 2.08491 -0.00004 0.00004 -0.00023 -0.00019 2.08472 A12 2.09224 0.00000 0.00005 -0.00009 -0.00004 2.09221 A13 2.11196 -0.00001 0.00001 -0.00008 -0.00007 2.11190 A14 2.09179 0.00000 -0.00005 -0.00015 -0.00020 2.09159 A15 2.07927 0.00001 0.00004 0.00020 0.00024 2.07951 A16 2.06379 -0.00006 0.00010 -0.00034 -0.00024 2.06355 A17 2.07806 0.00001 -0.00007 0.00012 0.00006 2.07812 A18 2.14133 0.00005 -0.00003 0.00022 0.00018 2.14151 A19 2.11843 -0.00006 0.00030 -0.00028 -0.00001 2.11842 A20 2.08447 -0.00016 -0.00027 -0.00112 -0.00145 2.08302 A21 2.07830 0.00024 0.00032 0.00179 0.00205 2.08035 A22 2.07863 -0.00006 -0.00022 -0.00006 -0.00028 2.07836 A23 2.14003 0.00028 0.00010 0.00098 0.00106 2.14110 A24 2.06452 -0.00022 0.00013 -0.00091 -0.00079 2.06373 A25 2.08229 0.00002 0.00006 0.00005 0.00010 2.08239 A26 2.07380 0.00013 -0.00009 0.00061 0.00052 2.07432 A27 2.12709 -0.00014 0.00004 -0.00066 -0.00062 2.12647 A28 2.12614 0.00012 -0.00002 0.00028 0.00026 2.12640 A29 2.07897 -0.00010 0.00005 -0.00038 -0.00033 2.07864 A30 2.07807 -0.00002 -0.00004 0.00010 0.00007 2.07814 A31 2.11264 0.00001 -0.00000 0.00002 0.00002 2.11266 A32 2.06500 0.00000 0.00000 -0.00007 -0.00007 2.06493 A33 2.10555 -0.00002 -0.00000 0.00005 0.00005 2.10560 A34 2.09819 -0.00008 0.00006 -0.00051 -0.00045 2.09774 A35 2.09862 0.00007 -0.00006 0.00045 0.00039 2.09901 A36 2.08637 0.00001 0.00000 0.00005 0.00005 2.08642 A37 2.10556 0.00010 -0.00003 0.00050 0.00047 2.10603 A38 2.08502 -0.00006 0.00001 -0.00014 -0.00013 2.08489 A39 2.09258 -0.00005 0.00001 -0.00035 -0.00034 2.09224 A40 2.11164 0.00006 -0.00006 0.00028 0.00022 2.11186 A41 2.07958 0.00006 -0.00010 0.00040 0.00031 2.07989 A42 2.09174 -0.00012 0.00016 -0.00065 -0.00050 2.09125 A43 2.17521 0.00025 -0.00016 0.00031 0.00001 2.17523 A44 2.00883 -0.00005 0.00038 0.00063 0.00087 2.00970 A45 2.09907 -0.00018 0.00026 -0.00095 -0.00083 2.09825 D1 0.00328 -0.00004 0.00014 -0.00124 -0.00110 0.00217 D2 -3.13875 0.00000 0.00014 -0.00003 0.00011 -3.13864 D3 -3.13624 -0.00004 -0.00017 -0.00121 -0.00138 -3.13762 D4 0.00492 -0.00000 -0.00016 -0.00000 -0.00016 0.00476 D5 0.00268 0.00004 -0.00008 0.00092 0.00083 0.00351 D6 -3.13611 0.00004 0.00011 0.00088 0.00099 -3.13512 D7 -3.14094 0.00004 0.00022 0.00089 0.00110 -3.13984 D8 0.00346 0.00004 0.00041 0.00085 0.00126 0.00471 D9 -3.14121 0.00006 0.00076 0.00057 0.00133 -3.13987 D10 0.00245 0.00001 0.00029 0.00014 0.00043 0.00287 D11 0.00248 0.00006 0.00045 0.00060 0.00106 0.00353 D12 -3.13706 0.00001 -0.00002 0.00017 0.00015 -3.13691 D13 -0.00578 0.00002 -0.00009 0.00050 0.00041 -0.00537 D14 3.14067 0.00003 -0.00004 0.00123 0.00119 -3.14133 D15 3.13625 -0.00002 -0.00010 -0.00074 -0.00083 3.13542 D16 -0.00049 -0.00001 -0.00005 -0.00000 -0.00005 -0.00054 D17 0.00219 0.00001 -0.00002 0.00060 0.00058 0.00277 D18 -3.13212 0.00002 -0.00008 0.00083 0.00075 -3.13136 D19 3.13896 -0.00000 -0.00006 -0.00013 -0.00019 3.13877 D20 0.00465 0.00000 -0.00012 0.00010 -0.00002 0.00463 D21 0.00393 -0.00001 0.00007 -0.00090 -0.00083 0.00310 D22 -3.11814 0.00001 -0.00009 0.00073 0.00064 -3.11751 D23 3.13821 -0.00002 0.00013 -0.00114 -0.00101 3.13720 D24 0.01613 0.00000 -0.00003 0.00049 0.00046 0.01659 D25 -0.00625 -0.00001 -0.00002 0.00014 0.00012 -0.00613 D26 3.13243 -0.00001 -0.00022 0.00018 -0.00004 3.13238 D27 3.11596 -0.00003 0.00014 -0.00148 -0.00135 3.11461 D28 -0.02855 -0.00003 -0.00007 -0.00144 -0.00151 -0.03006 D29 -0.00857 -0.00013 -0.00164 -0.00204 -0.00368 -0.01225 D30 3.06467 0.00019 0.00273 0.00470 0.00742 3.07209 D31 3.13596 -0.00013 -0.00144 -0.00208 -0.00352 3.13244 D32 -0.07399 0.00019 0.00294 0.00466 0.00758 -0.06641 D33 0.00767 0.00013 0.00197 0.00177 0.00375 0.01142 D34 -3.13537 0.00014 0.00127 0.00239 0.00366 -3.13172 D35 -3.06581 -0.00017 -0.00234 -0.00484 -0.00720 -3.07301 D36 0.07434 -0.00017 -0.00305 -0.00422 -0.00729 0.06704 D37 1.57080 -0.00094 0.00000 0.00000 -0.00000 1.57080 D38 -1.58325 0.00008 0.00869 -0.00084 0.00785 -1.57539 D39 -1.63757 -0.00064 0.00427 0.00651 0.01078 -1.62679 D40 1.49157 0.00039 0.01296 0.00567 0.01863 1.51020 D41 -0.00164 -0.00004 -0.00108 -0.00030 -0.00139 -0.00303 D42 3.13662 -0.00001 -0.00089 0.00080 -0.00009 3.13653 D43 3.14134 -0.00005 -0.00040 -0.00089 -0.00130 3.14004 D44 -0.00358 -0.00001 -0.00021 0.00021 -0.00001 -0.00359 D45 -3.13364 0.00002 0.00067 -0.00029 0.00037 -3.13327 D46 0.03035 -0.00002 0.00069 -0.00185 -0.00117 0.02919 D47 0.00651 0.00003 -0.00003 0.00032 0.00029 0.00680 D48 -3.11268 -0.00001 -0.00001 -0.00124 -0.00126 -3.11394 D49 -0.00338 -0.00006 -0.00012 -0.00087 -0.00099 -0.00437 D50 3.13615 -0.00000 0.00036 -0.00044 -0.00009 3.13607 D51 -3.14154 -0.00009 -0.00032 -0.00201 -0.00233 3.13931 D52 -0.00201 -0.00004 0.00016 -0.00158 -0.00142 -0.00343 D53 -0.00216 -0.00001 0.00027 -0.00068 -0.00041 -0.00257 D54 3.13737 0.00001 0.00009 0.00056 0.00065 3.13803 D55 3.13602 0.00002 0.00047 0.00045 0.00092 3.13694 D56 -0.00763 0.00004 0.00029 0.00169 0.00198 -0.00565 D57 0.00514 0.00002 -0.00008 0.00062 0.00054 0.00567 D58 -3.14149 0.00001 -0.00004 0.00049 0.00045 -3.14104 D59 -3.13435 -0.00000 0.00010 -0.00065 -0.00055 -3.13490 D60 0.00221 -0.00001 0.00015 -0.00078 -0.00063 0.00157 D61 -0.00222 -0.00001 -0.00018 -0.00008 -0.00025 -0.00247 D62 3.13052 0.00002 -0.00013 0.00073 0.00060 3.13112 D63 -3.13882 0.00001 -0.00022 0.00005 -0.00017 -3.13898 D64 -0.00607 0.00003 -0.00017 0.00086 0.00069 -0.00538 D65 -0.00371 -0.00002 0.00023 -0.00040 -0.00017 -0.00388 D66 3.11533 0.00003 0.00021 0.00119 0.00139 3.11672 D67 -3.13641 -0.00004 0.00018 -0.00121 -0.00103 -3.13744 D68 -0.01738 0.00000 0.00016 0.00037 0.00053 -0.01684 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.027269 0.001800 NO RMS Displacement 0.003819 0.001200 NO Predicted change in Energy=-6.168545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034312 0.005642 0.011659 2 6 0 0.008544 0.028368 1.440702 3 6 0 1.201626 0.073743 2.110704 4 6 0 2.429262 0.092602 1.387533 5 6 0 2.434042 0.069004 0.017665 6 6 0 1.209457 0.028667 -0.723653 7 6 0 1.172397 0.014388 -2.131815 8 6 0 -0.048576 -0.036484 -2.833022 9 6 0 -1.285988 -0.060246 -2.087629 10 6 0 -1.243908 -0.035961 -0.689419 11 1 0 -2.178354 -0.048740 -0.132094 12 6 0 -2.522209 -0.105539 -2.804244 13 6 0 -2.544650 -0.123348 -4.173221 14 6 0 -1.325462 -0.103755 -4.910098 15 6 0 -0.118275 -0.064062 -4.262978 16 1 0 0.803296 -0.072961 -4.837858 17 1 0 -1.356964 -0.128112 -5.995839 18 1 0 -3.491467 -0.157305 -4.704932 19 1 0 -3.448123 -0.126557 -2.234465 20 6 0 2.459819 0.129326 -2.905461 21 8 0 3.141649 -0.810936 -3.251566 22 1 0 2.767819 1.169293 -3.160300 23 1 0 3.378034 0.061134 -0.519399 24 1 0 3.369312 0.118990 1.931620 25 1 0 1.219474 0.090334 3.196861 26 1 0 -0.932557 0.007932 1.985066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429867 0.000000 3 C 2.436837 1.369090 0.000000 4 C 2.823082 2.422154 1.424929 0.000000 5 C 2.469175 2.812425 2.428927 1.370079 0.000000 6 C 1.445052 2.475202 2.834726 2.439081 1.432057 7 C 2.459818 3.757344 4.243035 3.737865 2.492989 8 C 2.845029 4.274598 5.100548 4.895858 3.781658 9 C 2.445004 3.759360 4.881821 5.089518 4.276400 10 C 1.398701 2.471880 3.719323 4.221663 3.746773 11 H 2.149544 2.694839 4.058252 4.853800 4.616329 12 C 3.759162 4.943906 6.168939 6.490556 5.705968 13 C 4.881767 6.169113 7.318548 7.463807 6.510599 14 C 5.089472 6.490739 7.463870 7.334621 6.200530 15 C 4.276030 5.705839 6.510373 6.200223 4.985573 16 H 4.921948 6.329472 6.961516 6.436355 5.124021 17 H 6.152831 7.562489 8.503127 8.300506 7.111456 18 H 5.850188 7.074841 8.278370 8.499154 7.580620 19 H 4.088600 5.047712 6.367164 6.907282 6.301603 20 C 3.839997 4.990800 5.171852 4.293260 2.923862 21 O 4.626247 5.704223 5.770640 4.779656 3.458738 22 H 4.389458 5.484937 5.606842 4.685794 3.379572 23 H 3.453868 3.898273 3.413847 2.130152 1.086103 24 H 3.909445 3.397643 2.175542 1.086472 2.130834 25 H 3.424130 2.134077 1.086430 2.176525 3.403369 26 H 2.168222 1.087391 2.138890 3.415559 3.899793 6 7 8 9 10 6 C 0.000000 7 C 1.408723 0.000000 8 C 2.456895 1.408920 0.000000 9 C 2.845274 2.459914 1.444771 0.000000 10 C 2.454455 2.814528 2.454354 1.399054 0.000000 11 H 3.439942 3.902615 3.439640 2.149551 1.088102 12 C 4.274600 3.757214 2.474764 1.429626 2.472120 13 C 5.100584 4.242964 2.834442 2.436782 3.719737 14 C 4.895884 3.737929 2.439100 2.823080 4.222011 15 C 3.781309 2.492759 1.431919 2.468949 3.746754 16 H 4.135454 2.732496 2.178619 3.453842 4.626225 17 H 5.865752 4.620460 3.423986 3.909443 5.308424 18 H 6.163105 5.329356 3.920733 3.424009 4.603324 19 H 4.898949 4.623808 3.453013 2.168129 2.693313 20 C 2.516709 1.506385 2.514913 3.838731 4.319231 21 O 3.290690 2.411007 3.309455 4.639208 5.137926 22 H 3.109143 2.221927 3.081086 4.369867 4.863316 23 H 2.178416 2.732564 4.135703 4.922111 4.626087 24 H 3.423975 4.620485 5.865829 6.152911 5.308075 25 H 3.921011 5.329425 6.163078 5.850286 4.602975 26 H 3.453377 4.623806 4.898711 4.088571 2.692905 11 12 13 14 15 11 H 0.000000 12 C 2.694782 0.000000 13 C 4.058380 1.369277 0.000000 14 C 4.853842 2.422154 1.424707 0.000000 15 C 4.616099 2.812210 2.428758 1.370270 0.000000 16 H 5.570910 3.898157 3.413652 2.130206 1.086213 17 H 5.921528 3.397732 2.175444 1.086471 2.131023 18 H 4.758876 2.134188 1.086431 2.176359 3.403299 19 H 2.457301 1.087385 2.138937 3.415439 3.899571 20 C 5.407025 4.988588 5.168730 4.289668 2.920072 21 O 6.214055 5.725117 5.801398 4.817252 3.493978 22 H 5.926067 5.453107 5.560509 4.630054 3.326651 23 H 5.570954 6.329389 6.961510 6.436482 5.123889 24 H 5.921457 7.562331 8.503103 8.300580 7.111246 25 H 4.758836 7.074731 8.278430 8.499245 7.580410 26 H 2.457151 5.047511 6.367149 6.907253 6.301293 16 17 18 19 20 16 H 0.000000 17 H 2.451669 0.000000 18 H 4.297647 2.494674 0.000000 19 H 4.985488 4.303590 2.471039 0.000000 20 C 2.553262 4.917778 6.223991 5.951427 0.000000 21 O 2.920415 5.313642 6.821857 6.702832 1.211930 22 H 2.866487 5.170820 6.582129 6.416723 1.114154 23 H 5.029547 7.242058 8.047139 7.040816 2.557550 24 H 7.242038 9.232732 9.549370 7.993371 4.921853 25 H 8.047147 9.549423 9.202860 7.164691 6.227224 26 H 7.040740 7.993339 7.164594 4.914326 5.953168 21 22 23 24 25 21 O 0.000000 22 H 2.017272 0.000000 23 H 2.877693 2.928265 0.000000 24 H 5.270864 5.233792 2.451717 0.000000 25 H 6.788907 6.631367 4.297770 2.494687 0.000000 26 H 6.685208 6.443317 4.985616 4.303634 2.471128 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9570567 0.4463665 0.3079669 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5444483679 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000488 0.001787 -0.000560 Rot= 1.000000 0.000151 -0.000054 0.000131 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.836490867 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135870 -0.000015337 0.000104482 2 6 -0.000036500 0.000021356 -0.000065493 3 6 0.000046655 -0.000036946 0.000016424 4 6 -0.000050539 0.000022289 0.000055212 5 6 0.000014437 -0.000036141 -0.000057360 6 6 0.000009306 -0.000358102 0.000111282 7 6 0.000113585 0.000622631 0.000027177 8 6 0.000025383 -0.000011391 0.000044846 9 6 -0.000006314 0.000000670 0.000047860 10 6 -0.000074947 -0.000024416 -0.000147406 11 1 0.000012256 0.000014777 0.000018275 12 6 -0.000018168 0.000000785 -0.000044777 13 6 -0.000062868 0.000010379 0.000047066 14 6 0.000061926 -0.000000792 -0.000007060 15 6 -0.000031276 -0.000017577 0.000020877 16 1 -0.000007992 0.000003658 -0.000021963 17 1 -0.000009462 0.000011385 -0.000003394 18 1 0.000009861 -0.000024316 -0.000012543 19 1 0.000000798 0.000010408 0.000004021 20 6 -0.000411202 -0.000238962 -0.000547682 21 8 0.000266947 0.000041018 0.000379647 22 1 0.000013711 -0.000009239 0.000001605 23 1 -0.000016360 0.000003406 0.000023089 24 1 0.000000980 -0.000001647 0.000003769 25 1 0.000009892 0.000011622 0.000001888 26 1 0.000004020 0.000000485 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622631 RMS 0.000133337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506191 RMS 0.000060334 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 16 out of 61 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= -6.73D-06 DEPred=-6.17D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 1.0247D+00 8.7815D-02 Trust test= 1.09D+00 RLast= 2.93D-02 DXMaxT set to 6.09D-01 ITU= 1 1 0 Eigenvalues --- 0.00879 0.01380 0.01496 0.01699 0.01801 Eigenvalues --- 0.01853 0.01920 0.01948 0.01957 0.02040 Eigenvalues --- 0.02078 0.02110 0.02157 0.02174 0.02183 Eigenvalues --- 0.02205 0.02213 0.02390 0.02446 0.02517 Eigenvalues --- 0.02782 0.04208 0.13725 0.14880 0.15106 Eigenvalues --- 0.15599 0.15869 0.15994 0.16000 0.16008 Eigenvalues --- 0.16015 0.16151 0.18038 0.20781 0.20922 Eigenvalues --- 0.21947 0.22137 0.22592 0.22866 0.23798 Eigenvalues --- 0.24119 0.24706 0.27968 0.31049 0.32593 Eigenvalues --- 0.34411 0.34995 0.35124 0.35132 0.35182 Eigenvalues --- 0.35207 0.35232 0.35273 0.35800 0.36153 Eigenvalues --- 0.36831 0.38599 0.38958 0.40161 0.40281 Eigenvalues --- 0.41337 0.41625 0.44583 0.44958 0.47406 Eigenvalues --- 0.48336 0.48846 0.49825 0.50346 0.50683 Eigenvalues --- 0.850601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.39247957D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06131 -0.06131 Iteration 1 RMS(Cart)= 0.00054828 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70206 -0.00004 -0.00001 -0.00010 -0.00011 2.70194 R2 2.73075 -0.00003 -0.00002 -0.00010 -0.00012 2.73063 R3 2.64316 0.00010 0.00003 0.00022 0.00025 2.64341 R4 2.58721 0.00002 0.00001 0.00005 0.00006 2.58726 R5 2.05487 -0.00000 -0.00000 -0.00001 -0.00001 2.05486 R6 2.69273 -0.00004 -0.00001 -0.00009 -0.00011 2.69262 R7 2.05306 0.00000 -0.00000 0.00000 0.00000 2.05306 R8 2.58907 0.00005 0.00001 0.00010 0.00011 2.58919 R9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 R10 2.70620 0.00000 -0.00001 -0.00002 -0.00002 2.70617 R11 2.05244 -0.00003 -0.00001 -0.00005 -0.00006 2.05238 R12 2.66210 0.00013 0.00005 0.00026 0.00031 2.66241 R13 2.66247 0.00002 0.00002 -0.00002 0.00000 2.66247 R14 2.84665 -0.00004 -0.00003 -0.00013 -0.00016 2.84650 R15 2.73022 0.00001 0.00003 0.00002 0.00006 2.73028 R16 2.70594 0.00001 0.00000 0.00002 0.00002 2.70596 R17 2.64383 -0.00006 -0.00003 -0.00014 -0.00017 2.64366 R18 2.70160 0.00003 0.00001 0.00009 0.00010 2.70170 R19 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R20 2.58756 -0.00003 -0.00002 -0.00005 -0.00007 2.58749 R21 2.05486 0.00000 0.00000 0.00000 0.00000 2.05486 R22 2.69231 0.00003 0.00001 0.00009 0.00010 2.69240 R23 2.05306 -0.00000 -0.00000 -0.00001 -0.00001 2.05305 R24 2.58944 -0.00001 -0.00001 -0.00003 -0.00004 2.58940 R25 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 R26 2.05265 0.00001 -0.00001 0.00003 0.00002 2.05266 R27 2.29021 0.00001 0.00002 0.00001 0.00002 2.29024 R28 2.10545 -0.00001 -0.00003 0.00001 -0.00003 2.10542 A1 2.07431 0.00004 0.00003 0.00011 0.00014 2.07445 A2 2.12626 -0.00003 -0.00002 -0.00009 -0.00010 2.12616 A3 2.08261 -0.00001 -0.00001 -0.00003 -0.00004 2.08258 A4 2.11267 0.00000 -0.00001 -0.00000 -0.00001 2.11266 A5 2.06472 0.00000 -0.00000 0.00000 -0.00000 2.06472 A6 2.10579 -0.00000 0.00001 0.00000 0.00002 2.10581 A7 2.09770 -0.00002 -0.00001 -0.00008 -0.00009 2.09760 A8 2.09911 0.00002 0.00003 0.00012 0.00014 2.09925 A9 2.08637 0.00000 -0.00001 -0.00003 -0.00005 2.08632 A10 2.10623 0.00001 0.00001 0.00007 0.00008 2.10631 A11 2.08472 -0.00001 -0.00001 -0.00005 -0.00006 2.08466 A12 2.09221 -0.00000 -0.00000 -0.00002 -0.00002 2.09219 A13 2.11190 -0.00001 -0.00000 -0.00003 -0.00004 2.11186 A14 2.09159 -0.00001 -0.00001 -0.00003 -0.00004 2.09155 A15 2.07951 0.00002 0.00001 0.00007 0.00008 2.07959 A16 2.06355 -0.00003 -0.00001 -0.00007 -0.00008 2.06347 A17 2.07812 -0.00002 0.00000 -0.00002 -0.00002 2.07810 A18 2.14151 0.00004 0.00001 0.00009 0.00010 2.14161 A19 2.11842 -0.00002 -0.00000 -0.00008 -0.00008 2.11834 A20 2.08302 0.00002 -0.00009 0.00005 -0.00004 2.08298 A21 2.08035 0.00001 0.00013 0.00003 0.00016 2.08051 A22 2.07836 0.00003 -0.00002 0.00012 0.00011 2.07846 A23 2.14110 0.00001 0.00007 -0.00000 0.00006 2.14116 A24 2.06373 -0.00004 -0.00005 -0.00012 -0.00017 2.06356 A25 2.08239 -0.00002 0.00001 -0.00009 -0.00009 2.08230 A26 2.07432 0.00002 0.00003 0.00008 0.00011 2.07444 A27 2.12647 -0.00001 -0.00004 0.00001 -0.00002 2.12645 A28 2.12640 0.00003 0.00002 0.00009 0.00011 2.12651 A29 2.07864 -0.00004 -0.00002 -0.00020 -0.00022 2.07842 A30 2.07814 0.00001 0.00000 0.00011 0.00011 2.07825 A31 2.11266 0.00000 0.00000 0.00001 0.00001 2.11267 A32 2.06493 -0.00001 -0.00000 -0.00004 -0.00005 2.06488 A33 2.10560 0.00000 0.00000 0.00003 0.00003 2.10563 A34 2.09774 -0.00002 -0.00003 -0.00008 -0.00011 2.09763 A35 2.09901 0.00003 0.00002 0.00015 0.00017 2.09919 A36 2.08642 -0.00001 0.00000 -0.00007 -0.00007 2.08635 A37 2.10603 0.00001 0.00003 0.00005 0.00008 2.10611 A38 2.08489 -0.00002 -0.00001 -0.00008 -0.00009 2.08480 A39 2.09224 0.00000 -0.00002 0.00003 0.00001 2.09225 A40 2.11186 0.00002 0.00001 0.00006 0.00008 2.11194 A41 2.07989 0.00001 0.00002 0.00008 0.00010 2.07999 A42 2.09125 -0.00003 -0.00003 -0.00014 -0.00017 2.09107 A43 2.17523 0.00005 0.00000 0.00016 0.00017 2.17539 A44 2.00970 -0.00001 0.00005 -0.00006 -0.00001 2.00970 A45 2.09825 -0.00004 -0.00005 -0.00011 -0.00016 2.09809 D1 0.00217 -0.00001 -0.00007 -0.00041 -0.00048 0.00169 D2 -3.13864 -0.00000 0.00001 -0.00029 -0.00028 -3.13891 D3 -3.13762 -0.00002 -0.00008 -0.00032 -0.00040 -3.13802 D4 0.00476 -0.00001 -0.00001 -0.00019 -0.00020 0.00456 D5 0.00351 0.00001 0.00005 0.00047 0.00052 0.00403 D6 -3.13512 0.00002 0.00006 0.00032 0.00038 -3.13474 D7 -3.13984 0.00002 0.00007 0.00037 0.00044 -3.13940 D8 0.00471 0.00002 0.00008 0.00022 0.00030 0.00501 D9 -3.13987 0.00003 0.00008 0.00008 0.00016 -3.13971 D10 0.00287 0.00001 0.00003 0.00024 0.00027 0.00314 D11 0.00353 0.00002 0.00006 0.00018 0.00024 0.00377 D12 -3.13691 0.00000 0.00001 0.00034 0.00035 -3.13656 D13 -0.00537 0.00001 0.00003 0.00027 0.00030 -0.00508 D14 -3.14133 -0.00000 0.00007 -0.00018 -0.00011 -3.14144 D15 3.13542 -0.00000 -0.00005 0.00014 0.00009 3.13550 D16 -0.00054 -0.00001 -0.00000 -0.00031 -0.00032 -0.00086 D17 0.00277 -0.00000 0.00004 -0.00019 -0.00016 0.00261 D18 -3.13136 -0.00000 0.00005 -0.00009 -0.00005 -3.13141 D19 3.13877 0.00000 -0.00001 0.00026 0.00025 3.13901 D20 0.00463 0.00000 -0.00000 0.00036 0.00035 0.00499 D21 0.00310 0.00001 -0.00005 0.00026 0.00021 0.00331 D22 -3.11751 -0.00001 0.00004 -0.00007 -0.00003 -3.11754 D23 3.13720 0.00001 -0.00006 0.00016 0.00010 3.13730 D24 0.01659 -0.00001 0.00003 -0.00017 -0.00014 0.01645 D25 -0.00613 -0.00001 0.00001 -0.00040 -0.00040 -0.00653 D26 3.13238 -0.00002 -0.00000 -0.00024 -0.00025 3.13214 D27 3.11461 -0.00000 -0.00008 -0.00007 -0.00016 3.11446 D28 -0.03006 -0.00001 -0.00009 0.00009 -0.00001 -0.03006 D29 -0.01225 -0.00007 -0.00023 -0.00053 -0.00076 -0.01301 D30 3.07209 0.00007 0.00045 -0.00048 -0.00002 3.07206 D31 3.13244 -0.00006 -0.00022 -0.00069 -0.00091 3.13154 D32 -0.06641 0.00008 0.00046 -0.00064 -0.00017 -0.06658 D33 0.01142 0.00007 0.00023 0.00044 0.00067 0.01208 D34 -3.13172 0.00006 0.00022 0.00043 0.00065 -3.13107 D35 -3.07301 -0.00007 -0.00044 0.00039 -0.00006 -3.07306 D36 0.06704 -0.00008 -0.00045 0.00037 -0.00007 0.06697 D37 1.57080 -0.00051 -0.00000 0.00000 -0.00000 1.57080 D38 -1.57539 -0.00006 0.00048 -0.00002 0.00047 -1.57493 D39 -1.62679 -0.00037 0.00066 0.00005 0.00071 -1.62608 D40 1.51020 0.00008 0.00114 0.00003 0.00117 1.51138 D41 -0.00303 -0.00002 -0.00009 -0.00004 -0.00012 -0.00315 D42 3.13653 -0.00001 -0.00001 -0.00003 -0.00004 3.13650 D43 3.14004 -0.00002 -0.00008 -0.00003 -0.00011 3.13993 D44 -0.00359 -0.00001 -0.00000 -0.00002 -0.00002 -0.00361 D45 -3.13327 0.00001 0.00002 -0.00016 -0.00014 -3.13340 D46 0.02919 0.00000 -0.00007 -0.00011 -0.00018 0.02901 D47 0.00680 0.00000 0.00002 -0.00017 -0.00015 0.00664 D48 -3.11394 -0.00000 -0.00008 -0.00012 -0.00020 -3.11413 D49 -0.00437 -0.00002 -0.00006 -0.00027 -0.00033 -0.00470 D50 3.13607 -0.00000 -0.00001 -0.00043 -0.00044 3.13563 D51 3.13931 -0.00003 -0.00014 -0.00027 -0.00042 3.13889 D52 -0.00343 -0.00001 -0.00009 -0.00044 -0.00053 -0.00396 D53 -0.00257 0.00001 -0.00002 0.00034 0.00031 -0.00226 D54 3.13803 0.00000 0.00004 0.00007 0.00011 3.13814 D55 3.13694 0.00002 0.00006 0.00034 0.00040 3.13734 D56 -0.00565 0.00001 0.00012 0.00007 0.00020 -0.00545 D57 0.00567 -0.00001 0.00003 -0.00046 -0.00042 0.00525 D58 -3.14104 -0.00001 0.00003 -0.00068 -0.00065 3.14149 D59 -3.13490 0.00000 -0.00003 -0.00018 -0.00022 -3.13511 D60 0.00157 -0.00001 -0.00004 -0.00041 -0.00044 0.00113 D61 -0.00247 0.00000 -0.00002 0.00026 0.00025 -0.00223 D62 3.13112 0.00001 0.00004 0.00029 0.00033 3.13145 D63 -3.13898 0.00001 -0.00001 0.00048 0.00047 -3.13851 D64 -0.00538 0.00001 0.00004 0.00051 0.00056 -0.00483 D65 -0.00388 -0.00000 -0.00001 0.00006 0.00005 -0.00383 D66 3.11672 0.00001 0.00009 0.00001 0.00009 3.11681 D67 -3.13744 -0.00000 -0.00006 0.00002 -0.00004 -3.13748 D68 -0.01684 0.00000 0.00003 -0.00003 0.00001 -0.01684 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002740 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-1.705683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034123 0.005977 0.011601 2 6 0 0.008522 0.028685 1.440592 3 6 0 1.201562 0.073399 2.110777 4 6 0 2.429187 0.091927 1.387687 5 6 0 2.434127 0.068486 0.017758 6 6 0 1.209599 0.028906 -0.723669 7 6 0 1.172505 0.015099 -2.131998 8 6 0 -0.048517 -0.036122 -2.833095 9 6 0 -1.285970 -0.059903 -2.087713 10 6 0 -1.243805 -0.035437 -0.689599 11 1 0 -2.178162 -0.047806 -0.132116 12 6 0 -2.522293 -0.105506 -2.804237 13 6 0 -2.544856 -0.123959 -4.173167 14 6 0 -1.325623 -0.104215 -4.910063 15 6 0 -0.118419 -0.064027 -4.263047 16 1 0 0.803021 -0.072738 -4.838158 17 1 0 -1.357202 -0.128775 -5.995803 18 1 0 -3.491608 -0.158755 -4.704931 19 1 0 -3.448131 -0.126428 -2.234328 20 6 0 2.459902 0.129971 -2.905532 21 8 0 3.141646 -0.810228 -3.252022 22 1 0 2.768396 1.169964 -3.159608 23 1 0 3.378179 0.060393 -0.519135 24 1 0 3.369196 0.117834 1.931879 25 1 0 1.219417 0.090093 3.196934 26 1 0 -0.932665 0.008584 1.984806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429807 0.000000 3 C 2.436802 1.369121 0.000000 4 C 2.822922 2.422068 1.424873 0.000000 5 C 2.469049 2.812401 2.428985 1.370139 0.000000 6 C 1.444988 2.475199 2.834807 2.439096 1.432044 7 C 2.459889 3.757451 4.243275 3.738092 2.493189 8 C 2.845044 4.274558 5.100643 4.895958 3.781775 9 C 2.445114 3.759321 4.881896 5.089582 4.276519 10 C 1.398831 2.471871 3.719378 4.221636 3.746778 11 H 2.149524 2.694596 4.058054 4.853554 4.616189 12 C 3.759303 4.943844 6.168992 6.490636 5.706139 13 C 4.881900 6.169062 7.318644 7.463967 6.510849 14 C 5.089489 6.490641 7.463940 7.334761 6.200723 15 C 4.276053 5.705804 6.510520 6.200436 4.985814 16 H 4.922110 6.329629 6.961888 6.436822 5.124487 17 H 6.152854 7.562405 8.503223 8.300685 7.111681 18 H 5.850387 7.074850 8.278504 8.499332 7.580882 19 H 4.088665 5.047529 6.367065 6.907209 6.301654 20 C 3.839948 4.990823 5.172038 4.293497 2.924050 21 O 4.626331 5.704460 5.770991 4.779998 3.458928 22 H 4.389253 5.484638 5.606637 4.685629 3.379444 23 H 3.453758 3.898220 3.413835 2.130153 1.086072 24 H 3.909291 3.397564 2.175457 1.086477 2.130879 25 H 3.424147 2.134192 1.086432 2.176447 3.403403 26 H 2.168161 1.087385 2.138924 3.415486 3.899764 6 7 8 9 10 6 C 0.000000 7 C 1.408885 0.000000 8 C 2.456982 1.408920 0.000000 9 C 2.845411 2.460017 1.444801 0.000000 10 C 2.454484 2.814538 2.454239 1.398964 0.000000 11 H 3.439876 3.902622 3.439595 2.149538 1.088100 12 C 4.274791 3.757390 2.474917 1.429678 2.472070 13 C 5.100817 4.243169 2.834646 2.436804 3.719652 14 C 4.896015 3.737984 2.439146 2.822976 4.221817 15 C 3.781463 2.492813 1.431932 2.468860 3.746578 16 H 4.135778 2.732679 2.178700 3.453837 4.626168 17 H 5.865896 4.620510 3.424028 3.909346 5.308237 18 H 6.163360 5.329556 3.920930 3.424097 4.603338 19 H 4.899048 4.623936 3.453122 2.168147 2.693236 20 C 2.516744 1.506301 2.514955 3.838807 4.319163 21 O 3.290824 2.411044 3.309363 4.639223 5.137947 22 H 3.108965 2.221838 3.081599 4.370288 4.863301 23 H 2.178432 2.732833 4.135936 4.922316 4.626120 24 H 3.423989 4.620725 5.865955 6.152989 5.308052 25 H 3.921093 5.329666 6.163184 5.850382 4.603082 26 H 3.453338 4.623836 4.898559 4.088389 2.692802 11 12 13 14 15 11 H 0.000000 12 C 2.694807 0.000000 13 C 4.058368 1.369240 0.000000 14 C 4.853739 2.422091 1.424758 0.000000 15 C 4.615994 2.812198 2.428841 1.370251 0.000000 16 H 5.570898 3.898156 3.413666 2.130090 1.086222 17 H 5.921432 3.397657 2.175442 1.086477 2.131014 18 H 4.759001 2.134256 1.086427 2.176361 3.403328 19 H 2.457295 1.087387 2.138927 3.415419 3.899562 20 C 5.406948 4.988785 5.169041 4.289894 2.920312 21 O 6.214134 5.725151 5.801360 4.817058 3.493853 22 H 5.925969 5.453852 5.561672 4.631266 3.327764 23 H 5.570855 6.329674 6.961916 6.436855 5.124310 24 H 5.921207 7.562427 8.503297 8.300771 7.111514 25 H 4.758691 7.074794 8.278524 8.499317 7.580559 26 H 2.456787 5.047262 6.366895 6.906978 6.301106 16 17 18 19 20 16 H 0.000000 17 H 2.451499 0.000000 18 H 4.297556 2.494582 0.000000 19 H 4.985489 4.303566 2.471197 0.000000 20 C 2.553701 4.918029 6.224281 5.951564 0.000000 21 O 2.920426 5.313413 6.821688 6.702869 1.211942 22 H 2.867846 5.172165 6.583402 6.417319 1.114140 23 H 5.030221 7.242480 8.047540 7.040973 2.557922 24 H 7.242580 9.232973 9.549575 7.993303 4.922144 25 H 8.047522 9.549518 9.202998 7.164601 6.227398 26 H 7.040742 7.993073 7.164410 4.913948 5.953121 21 22 23 24 25 21 O 0.000000 22 H 2.017180 0.000000 23 H 2.877950 2.928324 0.000000 24 H 5.271233 5.233657 2.451703 0.000000 25 H 6.789299 6.631070 4.297710 2.494531 0.000000 26 H 6.685419 6.442953 4.985557 4.303573 2.471307 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9570299 0.4463531 0.3079547 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5333342298 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000046 0.000007 -0.000078 Rot= 1.000000 -0.000021 -0.000008 -0.000027 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) = -652.836491058 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034399 0.000001195 0.000026228 2 6 -0.000019295 -0.000002574 -0.000028241 3 6 0.000025264 0.000002038 0.000002404 4 6 -0.000017836 -0.000000481 0.000018354 5 6 -0.000004600 0.000001322 -0.000023425 6 6 0.000033359 -0.000363715 0.000028720 7 6 0.000056239 0.000543937 0.000128116 8 6 0.000016956 0.000000291 0.000028490 9 6 0.000002792 0.000010697 0.000029118 10 6 -0.000022600 -0.000003016 -0.000041031 11 1 0.000003179 0.000000814 0.000008129 12 6 -0.000010873 -0.000012161 -0.000020965 13 6 -0.000015861 0.000006325 0.000023840 14 6 0.000028075 -0.000004387 -0.000007586 15 6 -0.000008774 -0.000001745 -0.000005925 16 1 -0.000002246 0.000002228 -0.000005359 17 1 -0.000002885 0.000003485 0.000000526 18 1 0.000002552 -0.000002465 -0.000002603 19 1 0.000002813 0.000002414 0.000004192 20 6 -0.000334269 -0.000216479 -0.000540525 21 8 0.000232411 0.000030752 0.000376945 22 1 0.000000951 0.000002804 -0.000007330 23 1 -0.000001262 0.000001924 0.000008557 24 1 0.000002490 -0.000002860 -0.000002930 25 1 -0.000002141 0.000001168 -0.000000822 26 1 0.000001162 -0.000001511 0.000003123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543937 RMS 0.000119271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480371 RMS 0.000053790 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 16 out of 61 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= -1.91D-07 DEPred=-1.71D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.18D-03 DXMaxT set to 6.09D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00886 0.01406 0.01495 0.01705 0.01797 Eigenvalues --- 0.01851 0.01912 0.01945 0.01968 0.02051 Eigenvalues --- 0.02073 0.02109 0.02151 0.02169 0.02179 Eigenvalues --- 0.02213 0.02265 0.02394 0.02447 0.02531 Eigenvalues --- 0.02779 0.04163 0.13613 0.14439 0.15104 Eigenvalues --- 0.15548 0.15656 0.15974 0.15999 0.16005 Eigenvalues --- 0.16013 0.16189 0.18040 0.20205 0.20940 Eigenvalues --- 0.21956 0.22118 0.22558 0.22843 0.23850 Eigenvalues --- 0.23964 0.24684 0.27778 0.31076 0.32512 Eigenvalues --- 0.34017 0.34996 0.35125 0.35132 0.35182 Eigenvalues --- 0.35207 0.35233 0.35273 0.35790 0.36152 Eigenvalues --- 0.36856 0.38283 0.38913 0.39187 0.40291 Eigenvalues --- 0.40743 0.41615 0.43798 0.44934 0.47753 Eigenvalues --- 0.48265 0.49033 0.49250 0.50361 0.50657 Eigenvalues --- 0.850821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.87114620D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06095 -0.06404 0.00310 Iteration 1 RMS(Cart)= 0.00008737 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70194 -0.00002 -0.00001 -0.00006 -0.00006 2.70188 R2 2.73063 -0.00001 -0.00001 -0.00003 -0.00003 2.73060 R3 2.64341 0.00002 0.00001 0.00005 0.00006 2.64347 R4 2.58726 0.00001 0.00000 0.00003 0.00003 2.58729 R5 2.05486 0.00000 -0.00000 0.00000 0.00000 2.05486 R6 2.69262 -0.00001 -0.00001 -0.00004 -0.00004 2.69258 R7 2.05306 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R8 2.58919 0.00001 0.00001 0.00003 0.00003 2.58922 R9 2.05314 0.00000 0.00000 0.00000 0.00000 2.05315 R10 2.70617 -0.00001 -0.00000 -0.00003 -0.00003 2.70614 R11 2.05238 -0.00001 -0.00000 -0.00001 -0.00002 2.05236 R12 2.66241 0.00002 0.00002 0.00006 0.00007 2.66248 R13 2.66247 -0.00002 -0.00000 -0.00005 -0.00005 2.66242 R14 2.84650 -0.00001 -0.00001 -0.00004 -0.00005 2.84645 R15 2.73028 0.00000 0.00000 0.00003 0.00003 2.73031 R16 2.70596 0.00001 0.00000 0.00003 0.00003 2.70599 R17 2.64366 -0.00002 -0.00001 -0.00007 -0.00008 2.64358 R18 2.70170 0.00001 0.00001 0.00003 0.00003 2.70173 R19 2.05621 0.00000 -0.00000 0.00001 0.00000 2.05622 R20 2.58749 -0.00001 -0.00000 -0.00003 -0.00003 2.58746 R21 2.05486 -0.00000 0.00000 -0.00000 -0.00000 2.05486 R22 2.69240 0.00002 0.00001 0.00004 0.00005 2.69245 R23 2.05305 -0.00000 -0.00000 -0.00000 -0.00000 2.05305 R24 2.58940 -0.00001 -0.00000 -0.00003 -0.00003 2.58937 R25 2.05314 -0.00000 0.00000 -0.00000 -0.00000 2.05314 R26 2.05266 0.00000 0.00000 -0.00000 0.00000 2.05266 R27 2.29024 -0.00000 0.00000 0.00000 0.00000 2.29024 R28 2.10542 0.00000 -0.00000 0.00001 0.00001 2.10543 A1 2.07445 0.00001 0.00001 0.00004 0.00005 2.07450 A2 2.12616 -0.00001 -0.00001 -0.00005 -0.00006 2.12610 A3 2.08258 0.00000 -0.00000 0.00001 0.00000 2.08258 A4 2.11266 -0.00000 -0.00000 -0.00002 -0.00002 2.11264 A5 2.06472 0.00000 -0.00000 0.00002 0.00002 2.06475 A6 2.10581 -0.00000 0.00000 -0.00001 -0.00001 2.10580 A7 2.09760 -0.00000 -0.00001 -0.00002 -0.00002 2.09758 A8 2.09925 -0.00000 0.00001 -0.00000 0.00001 2.09926 A9 2.08632 0.00000 -0.00000 0.00002 0.00002 2.08634 A10 2.10631 0.00000 0.00000 0.00002 0.00003 2.10634 A11 2.08466 0.00000 -0.00000 0.00001 0.00001 2.08467 A12 2.09219 -0.00000 -0.00000 -0.00003 -0.00004 2.09215 A13 2.11186 -0.00000 -0.00000 -0.00001 -0.00002 2.11185 A14 2.09155 -0.00001 -0.00000 -0.00004 -0.00004 2.09151 A15 2.07959 0.00001 0.00000 0.00005 0.00005 2.07965 A16 2.06347 -0.00000 -0.00000 -0.00002 -0.00002 2.06345 A17 2.07810 -0.00001 -0.00000 -0.00000 -0.00000 2.07810 A18 2.14161 0.00001 0.00001 0.00002 0.00002 2.14164 A19 2.11834 -0.00000 -0.00000 -0.00003 -0.00003 2.11831 A20 2.08298 0.00001 0.00000 0.00003 0.00003 2.08301 A21 2.08051 -0.00000 0.00000 -0.00000 0.00000 2.08051 A22 2.07846 0.00001 0.00001 0.00003 0.00004 2.07850 A23 2.14116 -0.00001 0.00000 -0.00000 -0.00000 2.14116 A24 2.06356 -0.00000 -0.00001 -0.00003 -0.00004 2.06352 A25 2.08230 -0.00000 -0.00001 -0.00001 -0.00001 2.08229 A26 2.07444 0.00000 0.00001 0.00001 0.00002 2.07445 A27 2.12645 0.00000 0.00000 -0.00001 -0.00001 2.12644 A28 2.12651 0.00000 0.00001 -0.00000 0.00000 2.12652 A29 2.07842 -0.00001 -0.00001 -0.00006 -0.00008 2.07834 A30 2.07825 0.00001 0.00001 0.00007 0.00007 2.07832 A31 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A32 2.06488 -0.00000 -0.00000 -0.00004 -0.00004 2.06484 A33 2.10563 0.00001 0.00000 0.00004 0.00004 2.10567 A34 2.09763 0.00000 -0.00001 -0.00001 -0.00001 2.09762 A35 2.09919 0.00000 0.00001 0.00003 0.00004 2.09923 A36 2.08635 -0.00000 -0.00000 -0.00003 -0.00003 2.08632 A37 2.10611 0.00000 0.00000 0.00001 0.00001 2.10612 A38 2.08480 -0.00000 -0.00000 -0.00002 -0.00002 2.08478 A39 2.09225 0.00000 0.00000 0.00001 0.00001 2.09226 A40 2.11194 0.00000 0.00000 0.00001 0.00002 2.11196 A41 2.07999 0.00000 0.00001 0.00005 0.00005 2.08004 A42 2.09107 -0.00001 -0.00001 -0.00006 -0.00007 2.09100 A43 2.17539 0.00001 0.00001 0.00005 0.00006 2.17545 A44 2.00970 -0.00000 -0.00000 -0.00000 -0.00001 2.00969 A45 2.09809 -0.00001 -0.00001 -0.00005 -0.00006 2.09803 D1 0.00169 -0.00000 -0.00003 0.00002 -0.00001 0.00168 D2 -3.13891 0.00000 -0.00002 0.00002 0.00001 -3.13891 D3 -3.13802 -0.00001 -0.00002 0.00000 -0.00002 -3.13804 D4 0.00456 -0.00001 -0.00001 0.00001 -0.00000 0.00456 D5 0.00403 0.00000 0.00003 -0.00002 0.00001 0.00404 D6 -3.13474 0.00001 0.00002 -0.00003 -0.00001 -3.13475 D7 -3.13940 0.00001 0.00002 -0.00000 0.00002 -3.13938 D8 0.00501 0.00002 0.00001 -0.00001 0.00000 0.00502 D9 -3.13971 0.00002 0.00001 -0.00000 0.00001 -3.13971 D10 0.00314 0.00000 0.00002 -0.00000 0.00001 0.00315 D11 0.00377 0.00002 0.00001 -0.00002 -0.00000 0.00377 D12 -3.13656 -0.00000 0.00002 -0.00002 0.00000 -3.13656 D13 -0.00508 -0.00000 0.00002 -0.00004 -0.00003 -0.00510 D14 -3.14144 0.00000 -0.00001 -0.00001 -0.00002 -3.14146 D15 3.13550 -0.00001 0.00001 -0.00005 -0.00004 3.13546 D16 -0.00086 -0.00000 -0.00002 -0.00002 -0.00004 -0.00090 D17 0.00261 0.00000 -0.00001 0.00007 0.00006 0.00267 D18 -3.13141 0.00000 -0.00001 0.00009 0.00009 -3.13133 D19 3.13901 0.00000 0.00002 0.00004 0.00005 3.13907 D20 0.00499 -0.00000 0.00002 0.00006 0.00008 0.00507 D21 0.00331 -0.00000 0.00002 -0.00007 -0.00005 0.00325 D22 -3.11754 -0.00001 -0.00000 -0.00002 -0.00003 -3.11757 D23 3.13730 0.00000 0.00001 -0.00009 -0.00008 3.13722 D24 0.01645 -0.00000 -0.00001 -0.00005 -0.00006 0.01640 D25 -0.00653 -0.00000 -0.00002 0.00004 0.00002 -0.00651 D26 3.13214 -0.00001 -0.00001 0.00005 0.00004 3.13217 D27 3.11446 0.00000 -0.00001 -0.00000 -0.00001 3.11445 D28 -0.03006 -0.00001 0.00000 0.00001 0.00001 -0.03005 D29 -0.01301 -0.00006 -0.00003 0.00004 0.00001 -0.01300 D30 3.07206 0.00007 -0.00002 0.00004 0.00002 3.07208 D31 3.13154 -0.00005 -0.00004 0.00003 -0.00001 3.13153 D32 -0.06658 0.00008 -0.00003 0.00004 0.00000 -0.06658 D33 0.01208 0.00006 0.00003 -0.00005 -0.00002 0.01207 D34 -3.13107 0.00005 0.00003 -0.00004 -0.00001 -3.13108 D35 -3.07306 -0.00007 0.00002 -0.00005 -0.00003 -3.07309 D36 0.06697 -0.00008 0.00002 -0.00005 -0.00003 0.06694 D37 1.57080 -0.00048 -0.00000 0.00000 -0.00000 1.57080 D38 -1.57493 -0.00007 0.00000 -0.00014 -0.00013 -1.57506 D39 -1.62608 -0.00036 0.00001 0.00000 0.00001 -1.62607 D40 1.51138 0.00006 0.00001 -0.00013 -0.00012 1.51126 D41 -0.00315 -0.00002 -0.00000 0.00002 0.00002 -0.00314 D42 3.13650 -0.00001 -0.00000 0.00014 0.00014 3.13664 D43 3.13993 -0.00001 -0.00000 0.00002 0.00001 3.13994 D44 -0.00361 -0.00000 -0.00000 0.00014 0.00014 -0.00347 D45 -3.13340 0.00001 -0.00001 -0.00006 -0.00007 -3.13347 D46 0.02901 0.00001 -0.00001 -0.00012 -0.00013 0.02888 D47 0.00664 0.00000 -0.00001 -0.00006 -0.00007 0.00658 D48 -3.11413 -0.00000 -0.00001 -0.00012 -0.00013 -3.11426 D49 -0.00470 -0.00002 -0.00002 0.00001 -0.00001 -0.00471 D50 3.13563 0.00000 -0.00003 0.00002 -0.00001 3.13562 D51 3.13889 -0.00003 -0.00002 -0.00012 -0.00014 3.13876 D52 -0.00396 -0.00001 -0.00003 -0.00011 -0.00014 -0.00410 D53 -0.00226 0.00000 0.00002 -0.00015 -0.00013 -0.00239 D54 3.13814 -0.00000 0.00000 -0.00003 -0.00002 3.13811 D55 3.13734 0.00001 0.00002 -0.00003 -0.00000 3.13733 D56 -0.00545 0.00001 0.00001 0.00010 0.00011 -0.00535 D57 0.00525 0.00000 -0.00003 0.00008 0.00005 0.00530 D58 3.14149 -0.00000 -0.00004 0.00002 -0.00002 3.14148 D59 -3.13511 0.00000 -0.00001 -0.00005 -0.00006 -3.13518 D60 0.00113 0.00000 -0.00003 -0.00011 -0.00013 0.00100 D61 -0.00223 -0.00000 0.00002 0.00001 0.00002 -0.00221 D62 3.13145 0.00000 0.00002 0.00008 0.00010 3.13155 D63 -3.13851 0.00000 0.00003 0.00006 0.00009 -3.13842 D64 -0.00483 0.00000 0.00003 0.00013 0.00016 -0.00466 D65 -0.00383 0.00000 0.00000 -0.00002 -0.00001 -0.00384 D66 3.11681 0.00001 0.00000 0.00005 0.00005 3.11686 D67 -3.13748 -0.00000 0.00000 -0.00009 -0.00009 -3.13757 D68 -0.01684 0.00000 -0.00000 -0.00002 -0.00003 -0.01686 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.305441D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4298 -DE/DX = 0.0 ! ! R2 R(1,6) 1.445 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3988 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3691 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4249 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3701 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.432 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0861 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4089 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4089 -DE/DX = 0.0 ! ! R14 R(7,20) 1.5063 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4448 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4319 -DE/DX = 0.0 ! ! R17 R(9,10) 1.399 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4297 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3692 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4248 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3703 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0862 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2119 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1141 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8572 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.82 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.3228 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0462 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2998 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.654 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1839 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.2782 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5372 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6827 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4422 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8736 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0008 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.8367 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.152 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.2279 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0665 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.7054 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.3718 -DE/DX = 0.0 ! ! A20 A(6,7,20) 119.3458 -DE/DX = 0.0 ! ! A21 A(8,7,20) 119.2043 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.0872 -DE/DX = 0.0 ! ! A23 A(7,8,15) 122.6795 -DE/DX = 0.0 ! ! A24 A(9,8,15) 118.2332 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3071 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.8565 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.8363 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.8403 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0847 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.075 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0472 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3089 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6438 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1856 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.2745 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5393 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.6711 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4505 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.8769 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0051 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.1746 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.8096 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.6407 -DE/DX = 0.0 ! ! A44 A(7,20,22) 115.1472 -DE/DX = 0.0 ! ! A45 A(21,20,22) 120.2116 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0968 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.8465 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.7953 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) 0.2614 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2308 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.6076 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -179.8743 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.2873 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) -179.8922 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 0.18 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.2162 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) -179.7116 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.2909 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9912 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.6511 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.0492 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.1496 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.4167 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.8521 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.2859 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1895 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.6217 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.7539 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.9427 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.374 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.4582 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 178.4453 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.7226 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -0.7453 -DE/DX = -0.0001 ! ! D30 D(1,6,7,20) 176.0161 -DE/DX = 0.0001 ! ! D31 D(5,6,7,8) 179.4239 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) -3.8147 -DE/DX = 0.0001 ! ! D33 D(6,7,8,9) 0.6924 -DE/DX = 0.0001 ! ! D34 D(6,7,8,15) -179.3968 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) -176.0735 -DE/DX = -0.0001 ! ! D36 D(20,7,8,15) 3.8372 -DE/DX = -0.0001 ! ! D37 D(6,7,20,21) 90.0 -DE/DX = -0.0005 ! ! D38 D(6,7,20,22) -90.2368 -DE/DX = -0.0001 ! ! D39 D(8,7,20,21) -93.1676 -DE/DX = -0.0004 ! ! D40 D(8,7,20,22) 86.5955 -DE/DX = 0.0001 ! ! D41 D(7,8,9,10) -0.1806 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 179.7079 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 179.9047 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -0.2068 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.5308 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 1.6619 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 0.3807 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.4266 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.2696 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) 179.6582 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.8454 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) -0.2269 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.1293 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.8019 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.7563 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) -0.3125 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.3008 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9943 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.6288 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.0647 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.1277 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.4191 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.8235 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.2766 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.2194 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.5803 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.7644 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.9646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00851179 RMS(Int)= 0.00576403 Iteration 2 RMS(Cart)= 0.00017282 RMS(Int)= 0.00576110 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00576110 Iteration 1 RMS(Cart)= 0.00364862 RMS(Int)= 0.00245948 Iteration 2 RMS(Cart)= 0.00156133 RMS(Int)= 0.00274383 Iteration 3 RMS(Cart)= 0.00066739 RMS(Int)= 0.00301041 Iteration 4 RMS(Cart)= 0.00028516 RMS(Int)= 0.00314361 Iteration 5 RMS(Cart)= 0.00012182 RMS(Int)= 0.00320351 Iteration 6 RMS(Cart)= 0.00005204 RMS(Int)= 0.00322960 Iteration 7 RMS(Cart)= 0.00002223 RMS(Int)= 0.00324084 Iteration 8 RMS(Cart)= 0.00000950 RMS(Int)= 0.00324565 Iteration 9 RMS(Cart)= 0.00000406 RMS(Int)= 0.00324771 Iteration 10 RMS(Cart)= 0.00000173 RMS(Int)= 0.00324860 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00324897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033883 0.001885 0.014053 2 6 0 0.006835 0.030519 1.442965 3 6 0 1.198905 0.079141 2.114555 4 6 0 2.427364 0.095996 1.392983 5 6 0 2.434120 0.066460 0.023169 6 6 0 1.210708 0.022085 -0.719877 7 6 0 1.176709 -0.000902 -2.128447 8 6 0 -0.044627 -0.043848 -2.829992 9 6 0 -1.283092 -0.064908 -2.086093 10 6 0 -1.242667 -0.040712 -0.688207 11 1 0 -2.177669 -0.050197 -0.131745 12 6 0 -2.518815 -0.105695 -2.803983 13 6 0 -2.540070 -0.121127 -4.172916 14 6 0 -1.320031 -0.102918 -4.908476 15 6 0 -0.113407 -0.067904 -4.260128 16 1 0 0.808504 -0.078574 -4.834451 17 1 0 -1.350560 -0.124838 -5.994303 18 1 0 -3.486352 -0.151991 -4.705757 19 1 0 -3.445279 -0.124518 -2.235020 20 6 0 2.463504 0.130610 -2.900293 21 8 0 3.106940 -0.803072 -3.328820 22 1 0 2.760902 1.175370 -3.148012 23 1 0 3.378958 0.056311 -0.512289 24 1 0 3.366660 0.125087 1.938248 25 1 0 1.215306 0.100641 3.200650 26 1 0 -0.935077 0.012517 1.986000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429779 0.000000 3 C 2.436769 1.369097 0.000000 4 C 2.822772 2.421930 1.424802 0.000000 5 C 2.468865 2.812264 2.428953 1.370149 0.000000 6 C 1.445015 2.475332 2.835030 2.439240 1.432070 7 C 2.460863 3.758268 4.243815 3.738181 2.493004 8 C 2.844433 4.273914 5.100004 4.895285 3.781122 9 C 2.444503 3.758626 4.881239 5.088943 4.275969 10 C 1.398621 2.471482 3.719020 4.221275 3.746506 11 H 2.149369 2.694121 4.057566 4.853091 4.615865 12 C 3.758695 4.943080 6.168276 6.489984 5.705611 13 C 4.881272 6.168293 7.317946 7.463362 6.510368 14 C 5.088856 6.489930 7.463320 7.334229 6.200279 15 C 4.275491 5.705210 6.510020 6.200003 4.985437 16 H 4.921796 6.329338 6.961750 6.436778 5.124464 17 H 6.152239 7.561721 8.502644 8.300209 7.111285 18 H 5.849771 7.074069 8.277783 8.498715 7.580399 19 H 4.088023 5.046653 6.366218 6.906444 6.301050 20 C 3.840173 4.990905 5.172094 4.293567 2.924313 21 O 4.656987 5.751127 5.835171 4.854438 3.527690 22 H 4.380245 5.474727 5.597871 4.679415 3.375330 23 H 3.453618 3.898063 3.413716 2.130063 1.086064 24 H 3.909143 3.397450 2.175398 1.086479 2.130867 25 H 3.424124 2.134191 1.086432 2.176412 3.403390 26 H 2.168141 1.087386 2.138889 3.415355 3.899629 6 7 8 9 10 6 C 0.000000 7 C 1.409168 0.000000 8 C 2.456176 1.409139 0.000000 9 C 2.844846 2.460998 1.444862 0.000000 10 C 2.454382 2.815894 2.454089 1.398680 0.000000 11 H 3.439799 3.903985 3.439542 2.149409 1.088103 12 C 4.274244 3.758222 2.475098 1.429700 2.471697 13 C 5.100227 4.243672 2.834899 2.436798 3.719263 14 C 4.895368 3.738005 2.439311 2.822881 4.221437 15 C 3.780840 2.492580 1.431991 2.468725 3.746277 16 H 4.135410 2.732044 2.178736 3.453756 4.626021 17 H 5.865258 4.620313 3.424162 3.909252 5.307860 18 H 6.162784 5.330055 3.921180 3.424117 4.602957 19 H 4.898507 4.624869 3.453250 2.168130 2.692798 20 C 2.517040 1.506281 2.515174 3.839027 4.319534 21 O 3.329139 2.410428 3.279882 4.621865 5.145202 22 H 3.103064 2.220990 3.075487 4.361175 4.853664 23 H 2.178433 2.732240 4.135542 4.922017 4.625988 24 H 3.424087 4.620581 5.865282 6.152366 5.307697 25 H 3.921316 5.330204 6.162544 5.849704 4.602696 26 H 3.453441 4.624770 4.897944 4.087670 2.692364 11 12 13 14 15 11 H 0.000000 12 C 2.694498 0.000000 13 C 4.058008 1.369184 0.000000 14 C 4.853399 2.421979 1.424738 0.000000 15 C 4.615738 2.812077 2.428813 1.370227 0.000000 16 H 5.570770 3.898023 3.413560 2.129961 1.086223 17 H 5.921087 3.397547 2.175408 1.086477 2.130998 18 H 4.758634 2.134247 1.086426 2.176339 3.403294 19 H 2.456853 1.087387 2.138891 3.415335 3.899441 20 C 5.407221 4.988849 5.169013 4.289810 2.920450 21 O 6.222154 5.693058 5.750328 4.752220 3.431973 22 H 5.915181 5.443794 5.552624 4.624636 3.323279 23 H 5.570660 6.329441 6.961793 6.436793 5.124288 24 H 5.920741 7.561801 8.502729 8.300282 7.111116 25 H 4.758138 7.074026 8.277771 8.498664 7.580045 26 H 2.456178 5.046399 6.366012 6.906180 6.300454 16 17 18 19 20 16 H 0.000000 17 H 2.451318 0.000000 18 H 4.297411 2.494533 0.000000 19 H 4.985361 4.303494 2.471231 0.000000 20 C 2.554163 4.917849 6.224174 5.951588 0.000000 21 O 2.841589 5.237758 6.766931 6.677455 1.212191 22 H 2.868503 5.166820 6.573936 6.406243 1.114151 23 H 5.030557 7.242488 8.047424 7.040647 2.558542 24 H 7.242588 9.232551 9.548997 7.992558 4.922113 25 H 8.047387 9.548909 9.202210 7.163676 6.227391 26 H 7.040378 7.992292 7.163496 4.912933 5.953163 21 22 23 24 25 21 O 0.000000 22 H 2.016597 0.000000 23 H 2.957258 2.929389 0.000000 24 H 5.354525 5.228774 2.451533 0.000000 25 H 6.857766 6.621889 4.297589 2.494510 0.000000 26 H 6.726841 6.431995 4.985405 4.303474 2.471292 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9558283 0.4465083 0.3078146 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4786125570 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002994 -0.004414 -0.004618 Rot= 1.000000 -0.000339 -0.000759 -0.000143 Ang= -0.10 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) = -652.836132644 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257948 -0.000114368 0.000240010 2 6 -0.000053488 -0.000030614 -0.000052021 3 6 0.000031326 0.000029531 0.000022338 4 6 0.000144075 -0.000005436 0.000049449 5 6 -0.000360252 -0.000147343 -0.000080143 6 6 -0.000461637 -0.000487765 -0.000051798 7 6 0.001330968 0.002575054 0.003764542 8 6 0.000528358 -0.000978971 -0.000951119 9 6 0.000123323 0.000003540 0.000034170 10 6 -0.000108760 0.000171871 0.000042549 11 1 0.000000238 -0.000029308 0.000001272 12 6 0.000004787 0.000011547 -0.000068091 13 6 -0.000029062 0.000021357 -0.000018118 14 6 -0.000037157 0.000001119 0.000100344 15 6 0.000118420 -0.000101028 -0.000351994 16 1 -0.000227733 -0.000021545 0.000123814 17 1 0.000009624 0.000006756 0.000004332 18 1 -0.000016009 0.000001149 0.000011440 19 1 0.000022881 -0.000011818 0.000021862 20 6 -0.005341861 -0.001312270 -0.008644954 21 8 0.001871404 0.000193083 0.002770623 22 1 0.001955119 0.000194558 0.003196089 23 1 0.000216185 0.000036307 -0.000182508 24 1 0.000002535 0.000031346 0.000009131 25 1 0.000014422 -0.000006765 -0.000006561 26 1 0.000004347 -0.000029986 0.000015344 ------------------------------------------------------------------- Cartesian Forces: Max 0.008644954 RMS 0.001414942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003868293 RMS 0.000592438 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00885 0.01407 0.01496 0.01705 0.01797 Eigenvalues --- 0.01851 0.01912 0.01945 0.01968 0.02051 Eigenvalues --- 0.02073 0.02109 0.02151 0.02169 0.02180 Eigenvalues --- 0.02213 0.02265 0.02394 0.02448 0.02531 Eigenvalues --- 0.02780 0.04166 0.13615 0.14445 0.15106 Eigenvalues --- 0.15548 0.15655 0.15973 0.15999 0.16005 Eigenvalues --- 0.16013 0.16188 0.18052 0.20204 0.20937 Eigenvalues --- 0.21952 0.22113 0.22552 0.22842 0.23850 Eigenvalues --- 0.23964 0.24684 0.27785 0.31070 0.32511 Eigenvalues --- 0.34018 0.34996 0.35125 0.35132 0.35182 Eigenvalues --- 0.35207 0.35233 0.35273 0.35790 0.36152 Eigenvalues --- 0.36856 0.38282 0.38913 0.39188 0.40291 Eigenvalues --- 0.40743 0.41615 0.43798 0.44932 0.47751 Eigenvalues --- 0.48266 0.49033 0.49250 0.50362 0.50656 Eigenvalues --- 0.850821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.60512532D-04 EMin= 8.84895646D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02380967 RMS(Int)= 0.00128919 Iteration 2 RMS(Cart)= 0.00124329 RMS(Int)= 0.00023376 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00023375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023375 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70189 0.00001 0.00000 -0.00107 -0.00107 2.70082 R2 2.73068 -0.00030 0.00000 -0.00116 -0.00115 2.72953 R3 2.64301 0.00014 0.00000 0.00138 0.00135 2.64436 R4 2.58722 0.00013 0.00000 0.00072 0.00071 2.58793 R5 2.05486 0.00000 0.00000 0.00005 0.00005 2.05491 R6 2.69249 0.00006 0.00000 -0.00058 -0.00058 2.69190 R7 2.05306 -0.00001 0.00000 -0.00006 -0.00006 2.05300 R8 2.58921 0.00003 0.00000 0.00059 0.00059 2.58980 R9 2.05315 0.00001 0.00000 0.00001 0.00001 2.05316 R10 2.70622 -0.00019 0.00000 -0.00080 -0.00080 2.70542 R11 2.05236 0.00028 0.00000 0.00059 0.00059 2.05296 R12 2.66294 -0.00033 0.00000 -0.00039 -0.00035 2.66259 R13 2.66289 0.00008 0.00000 -0.00159 -0.00155 2.66134 R14 2.84646 -0.00000 0.00000 0.00048 0.00048 2.84694 R15 2.73039 0.00015 0.00000 0.00098 0.00099 2.73138 R16 2.70607 0.00017 0.00000 0.00073 0.00074 2.70681 R17 2.64312 0.00032 0.00000 -0.00074 -0.00078 2.64234 R18 2.70174 0.00000 0.00000 0.00069 0.00069 2.70243 R19 2.05622 0.00000 0.00000 0.00005 0.00005 2.05627 R20 2.58738 -0.00003 0.00000 -0.00066 -0.00067 2.58672 R21 2.05486 -0.00001 0.00000 -0.00003 -0.00003 2.05483 R22 2.69236 -0.00000 0.00000 0.00107 0.00106 2.69342 R23 2.05305 0.00001 0.00000 -0.00004 -0.00004 2.05301 R24 2.58935 0.00001 0.00000 -0.00075 -0.00075 2.58861 R25 2.05314 -0.00000 0.00000 -0.00002 -0.00002 2.05313 R26 2.05266 -0.00026 0.00000 -0.00049 -0.00049 2.05217 R27 2.29071 -0.00013 0.00000 -0.00078 -0.00078 2.28993 R28 2.10544 -0.00001 0.00000 0.00034 0.00034 2.10578 A1 2.07463 -0.00001 0.00000 0.00021 0.00022 2.07485 A2 2.12590 0.00030 0.00000 0.00037 0.00036 2.12626 A3 2.08265 -0.00029 0.00000 -0.00057 -0.00058 2.08208 A4 2.11267 -0.00005 0.00000 -0.00019 -0.00019 2.11249 A5 2.06473 0.00004 0.00000 0.00057 0.00057 2.06530 A6 2.10578 0.00001 0.00000 -0.00038 -0.00038 2.10540 A7 2.09752 0.00001 0.00000 0.00004 0.00003 2.09756 A8 2.09929 0.00001 0.00000 -0.00023 -0.00022 2.09906 A9 2.08637 -0.00002 0.00000 0.00018 0.00019 2.08655 A10 2.10634 -0.00011 0.00000 -0.00032 -0.00032 2.10602 A11 2.08467 0.00005 0.00000 0.00042 0.00042 2.08508 A12 2.09215 0.00006 0.00000 -0.00009 -0.00009 2.09206 A13 2.11203 0.00003 0.00000 -0.00016 -0.00015 2.11187 A14 2.09139 0.00004 0.00000 -0.00129 -0.00129 2.09010 A15 2.07957 -0.00007 0.00000 0.00146 0.00146 2.08103 A16 2.06316 0.00014 0.00000 0.00043 0.00041 2.06356 A17 2.07908 0.00024 0.00000 -0.00039 -0.00032 2.07876 A18 2.14095 -0.00038 0.00000 -0.00004 -0.00009 2.14086 A19 2.11654 0.00037 0.00000 0.00202 0.00174 2.11828 A20 2.08308 0.00037 0.00000 -0.00312 -0.00358 2.07950 A21 2.08057 -0.00071 0.00000 0.00486 0.00441 2.08499 A22 2.07949 -0.00056 0.00000 -0.00171 -0.00165 2.07783 A23 2.14046 0.00055 0.00000 0.00173 0.00167 2.14213 A24 2.06324 0.00001 0.00000 -0.00002 -0.00004 2.06320 A25 2.08236 0.00020 0.00000 0.00054 0.00052 2.08288 A26 2.07459 -0.00006 0.00000 -0.00015 -0.00013 2.07445 A27 2.12624 -0.00014 0.00000 -0.00038 -0.00038 2.12585 A28 2.12625 0.00003 0.00000 0.00011 0.00006 2.12631 A29 2.07847 -0.00001 0.00000 -0.00100 -0.00099 2.07748 A30 2.07845 -0.00001 0.00000 0.00092 0.00094 2.07939 A31 2.11271 0.00007 0.00000 -0.00002 -0.00002 2.11269 A32 2.06482 -0.00006 0.00000 -0.00078 -0.00078 2.06405 A33 2.10566 -0.00000 0.00000 0.00079 0.00079 2.10645 A34 2.09757 -0.00001 0.00000 0.00005 0.00004 2.09761 A35 2.09926 -0.00001 0.00000 0.00040 0.00040 2.09966 A36 2.08635 0.00002 0.00000 -0.00045 -0.00045 2.08590 A37 2.10612 0.00007 0.00000 0.00037 0.00037 2.10649 A38 2.08478 -0.00002 0.00000 -0.00034 -0.00034 2.08444 A39 2.09225 -0.00004 0.00000 -0.00001 -0.00001 2.09224 A40 2.11213 -0.00008 0.00000 -0.00023 -0.00022 2.11191 A41 2.07996 0.00005 0.00000 -0.00003 -0.00004 2.07993 A42 2.09089 0.00002 0.00000 0.00030 0.00029 2.09118 A43 2.17409 0.00065 0.00000 0.00037 -0.00117 2.17292 A44 2.00847 0.00001 0.00000 0.00523 0.00369 2.01216 A45 2.09669 -0.00011 0.00000 0.00293 0.00139 2.09808 D1 0.00239 0.00000 0.00000 0.00073 0.00074 0.00313 D2 -3.13901 0.00001 0.00000 0.00182 0.00182 -3.13719 D3 -3.13561 -0.00001 0.00000 -0.00294 -0.00291 -3.13852 D4 0.00617 0.00000 0.00000 -0.00185 -0.00183 0.00434 D5 0.00291 0.00002 0.00000 -0.00010 -0.00011 0.00280 D6 -3.13748 0.00002 0.00000 0.00171 0.00171 -3.13577 D7 3.14101 0.00003 0.00000 0.00348 0.00345 -3.13873 D8 0.00062 0.00003 0.00000 0.00529 0.00527 0.00589 D9 3.13837 0.00015 0.00000 0.00935 0.00933 -3.13548 D10 0.00229 0.00001 0.00000 0.00352 0.00351 0.00580 D11 0.00038 0.00014 0.00000 0.00566 0.00566 0.00604 D12 -3.13570 -0.00001 0.00000 -0.00017 -0.00016 -3.13586 D13 -0.00497 -0.00001 0.00000 -0.00114 -0.00114 -0.00611 D14 3.14141 -0.00000 0.00000 -0.00022 -0.00022 3.14118 D15 3.13642 -0.00002 0.00000 -0.00226 -0.00224 3.13418 D16 -0.00038 -0.00001 0.00000 -0.00134 -0.00133 -0.00171 D17 0.00212 0.00000 0.00000 0.00092 0.00091 0.00303 D18 -3.13145 -0.00001 0.00000 0.00077 0.00077 -3.13069 D19 3.13896 -0.00001 0.00000 0.00001 0.00001 3.13896 D20 0.00539 -0.00002 0.00000 -0.00014 -0.00014 0.00524 D21 0.00335 0.00002 0.00000 -0.00028 -0.00029 0.00307 D22 -3.11662 -0.00003 0.00000 -0.00098 -0.00098 -3.11760 D23 3.13689 0.00003 0.00000 -0.00013 -0.00014 3.13675 D24 0.01691 -0.00001 0.00000 -0.00083 -0.00083 0.01609 D25 -0.00577 -0.00003 0.00000 -0.00012 -0.00010 -0.00587 D26 3.13457 -0.00003 0.00000 -0.00199 -0.00199 3.13258 D27 3.11435 0.00002 0.00000 0.00054 0.00055 3.11490 D28 -0.02849 0.00002 0.00000 -0.00133 -0.00134 -0.02983 D29 -0.00066 -0.00025 0.00000 -0.02027 -0.02028 -0.02094 D30 3.05711 0.00028 0.00000 0.03233 0.03223 3.08934 D31 -3.14099 -0.00025 0.00000 -0.01838 -0.01838 3.12381 D32 -0.08322 0.00028 0.00000 0.03422 0.03413 -0.04909 D33 -0.00027 0.00030 0.00000 0.02395 0.02396 0.02369 D34 3.14144 0.00027 0.00000 0.01616 0.01619 -3.12555 D35 -3.05816 -0.00028 0.00000 -0.02820 -0.02833 -3.08649 D36 0.08355 -0.00031 0.00000 -0.03599 -0.03610 0.04745 D37 1.67551 -0.00343 0.00000 0.00000 0.00001 1.67552 D38 -1.56162 0.00329 0.00000 0.10351 0.10351 -1.45812 D39 -1.54816 -0.00286 0.00000 0.05138 0.05138 -1.49678 D40 1.49789 0.00387 0.00000 0.15489 0.15488 1.65277 D41 0.00126 -0.00013 0.00000 -0.01269 -0.01270 -0.01144 D42 3.13937 -0.00008 0.00000 -0.00754 -0.00753 3.13183 D43 -3.14045 -0.00010 0.00000 -0.00525 -0.00528 3.13746 D44 -0.00235 -0.00005 0.00000 -0.00010 -0.00011 -0.00246 D45 -3.13587 0.00008 0.00000 0.00661 0.00662 -3.12926 D46 0.02731 0.00005 0.00000 0.00449 0.00449 0.03180 D47 0.00584 0.00005 0.00000 -0.00111 -0.00110 0.00475 D48 -3.11416 0.00002 0.00000 -0.00323 -0.00323 -3.11739 D49 -0.00132 -0.00009 0.00000 -0.00196 -0.00194 -0.00326 D50 3.13476 0.00005 0.00000 0.00387 0.00388 3.13864 D51 -3.13932 -0.00014 0.00000 -0.00726 -0.00727 3.13660 D52 -0.00324 0.00000 0.00000 -0.00144 -0.00144 -0.00469 D53 -0.00310 0.00002 0.00000 0.00046 0.00046 -0.00264 D54 3.13821 -0.00000 0.00000 0.00103 0.00103 3.13925 D55 3.13492 0.00007 0.00000 0.00574 0.00576 3.14068 D56 -0.00695 0.00005 0.00000 0.00632 0.00633 -0.00062 D57 0.00517 0.00002 0.00000 0.00035 0.00035 0.00553 D58 -3.14139 -0.00001 0.00000 -0.00041 -0.00041 3.14138 D59 -3.13613 0.00004 0.00000 -0.00024 -0.00023 -3.13637 D60 0.00048 0.00002 0.00000 -0.00100 -0.00099 -0.00051 D61 -0.00166 -0.00003 0.00000 -0.00157 -0.00158 -0.00323 D62 3.13168 -0.00001 0.00000 0.00073 0.00073 3.13240 D63 -3.13831 0.00000 0.00000 -0.00082 -0.00082 -3.13913 D64 -0.00498 0.00001 0.00000 0.00148 0.00148 -0.00350 D65 -0.00394 -0.00001 0.00000 0.00195 0.00195 -0.00200 D66 3.11592 0.00002 0.00000 0.00409 0.00409 3.12001 D67 -3.13724 -0.00002 0.00000 -0.00036 -0.00037 -3.13761 D68 -0.01737 0.00001 0.00000 0.00177 0.00177 -0.01560 Item Value Threshold Converged? Maximum Force 0.003738 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.180306 0.001800 NO RMS Displacement 0.023968 0.001200 NO Predicted change in Energy=-4.497629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034713 0.010254 0.010586 2 6 0 0.008171 0.027838 1.439046 3 6 0 1.201630 0.074147 2.109100 4 6 0 2.428572 0.098220 1.385762 5 6 0 2.432602 0.079074 0.015440 6 6 0 1.208010 0.038261 -0.725051 7 6 0 1.171040 0.028251 -2.133514 8 6 0 -0.048911 -0.033560 -2.834411 9 6 0 -1.286589 -0.057757 -2.088286 10 6 0 -1.244759 -0.033299 -0.690859 11 1 0 -2.178553 -0.048820 -0.132453 12 6 0 -2.523364 -0.108334 -2.804463 13 6 0 -2.546342 -0.130651 -4.172919 14 6 0 -1.326922 -0.110371 -4.910538 15 6 0 -0.119758 -0.064648 -4.264703 16 1 0 0.801104 -0.070024 -4.840291 17 1 0 -1.359217 -0.137143 -5.996196 18 1 0 -3.492918 -0.169302 -4.704690 19 1 0 -3.448521 -0.128429 -2.233449 20 6 0 2.463050 0.126094 -2.902142 21 8 0 3.076547 -0.824087 -3.337103 22 1 0 2.850292 1.160087 -3.052598 23 1 0 3.377332 0.075262 -0.520925 24 1 0 3.368978 0.124648 1.929256 25 1 0 1.219642 0.087427 3.195269 26 1 0 -0.932516 0.002281 1.983949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429212 0.000000 3 C 2.436470 1.369475 0.000000 4 C 2.822520 2.422010 1.424494 0.000000 5 C 2.468279 2.811965 2.428730 1.370462 0.000000 6 C 1.444405 2.474477 2.834385 2.439036 1.431648 7 C 2.459945 3.757053 4.242972 3.737858 2.492413 8 C 2.845370 4.274280 5.100368 4.895421 3.780508 9 C 2.444807 3.758431 4.881258 5.088787 4.275133 10 C 1.399333 2.471855 3.719695 4.221730 3.746261 11 H 2.149419 2.693928 4.057747 4.853060 4.615299 12 C 3.759248 4.943135 6.168628 6.490171 5.705135 13 C 4.881583 6.168048 7.317992 7.463316 6.509702 14 C 5.089383 6.489899 7.463440 7.334210 6.199611 15 C 4.276791 5.705933 6.510814 6.200667 4.985461 16 H 4.923011 6.329960 6.962416 6.437445 5.124660 17 H 6.152842 7.561732 8.502846 8.300364 7.110865 18 H 5.850235 7.074036 8.278030 8.498777 7.579782 19 H 4.087666 5.045826 6.365742 6.905815 6.299855 20 C 3.838779 4.988186 5.167826 4.288133 2.918119 21 O 4.645760 5.740411 5.829517 4.855510 3.531276 22 H 4.362163 5.434567 5.526344 4.583061 3.279621 23 H 3.453806 3.898074 3.413314 2.129819 1.086377 24 H 3.908900 3.397750 2.175384 1.086485 2.131096 25 H 3.423678 2.134369 1.086400 2.176223 3.403330 26 H 2.168012 1.087412 2.139020 3.415251 3.899352 6 7 8 9 10 6 C 0.000000 7 C 1.408984 0.000000 8 C 2.456504 1.408318 0.000000 9 C 2.844407 2.459549 1.445384 0.000000 10 C 2.454051 2.814450 2.454561 1.398267 0.000000 11 H 3.439123 3.902558 3.440376 2.149643 1.088131 12 C 4.274178 3.757320 2.475764 1.430063 2.471393 13 C 5.100146 4.243037 2.835171 2.436799 3.718648 14 C 4.895537 3.737767 2.439163 2.823030 4.221183 15 C 3.781891 2.493343 1.432383 2.469480 3.746862 16 H 4.136726 2.733707 2.178855 3.454293 4.626520 17 H 5.865696 4.620592 3.424107 3.909390 5.307587 18 H 6.162738 5.329398 3.921422 3.424310 4.602560 19 H 4.897585 4.623298 3.453622 2.167953 2.691692 20 C 2.514472 1.506536 2.517941 3.841348 4.320073 21 O 3.325341 2.409578 3.262839 4.602582 5.128513 22 H 3.061546 2.223883 3.142893 4.418917 4.875595 23 H 2.179218 2.733198 4.135601 4.922039 4.626487 24 H 3.423827 4.620208 5.865111 6.152091 5.308156 25 H 3.920645 5.329333 6.162866 5.849635 4.603242 26 H 3.452800 4.623756 4.898841 4.088040 2.693206 11 12 13 14 15 11 H 0.000000 12 C 2.694824 0.000000 13 C 4.057997 1.368831 0.000000 14 C 4.853778 2.422195 1.425299 0.000000 15 C 4.616750 2.812744 2.429216 1.369832 0.000000 16 H 5.571584 3.898480 3.413862 2.129568 1.085964 17 H 5.921368 3.397532 2.175694 1.086468 2.130629 18 H 4.758931 2.134155 1.086407 2.176553 3.403343 19 H 2.456287 1.087372 2.139037 3.415891 3.900093 20 C 5.407981 4.992877 5.174438 4.295749 2.926406 21 O 6.203781 5.670539 5.726808 4.730289 3.413731 22 H 5.939528 5.526902 5.660812 4.745011 3.433712 23 H 5.570831 6.329807 6.961995 6.436860 5.124948 24 H 5.920797 7.561883 8.502514 8.299970 7.111417 25 H 4.758153 7.074263 8.277705 8.498719 7.580785 26 H 2.456497 5.046972 6.366250 6.906678 6.301644 16 17 18 19 20 16 H 0.000000 17 H 2.451042 0.000000 18 H 4.297309 2.494333 0.000000 19 H 4.985815 4.303897 2.471978 0.000000 20 C 2.560654 4.924651 6.229767 5.954713 0.000000 21 O 2.829457 5.217151 6.742174 6.654210 1.211781 22 H 2.984660 5.297881 6.688273 6.481230 1.114332 23 H 5.031400 7.242831 8.047610 7.040348 2.551213 24 H 7.242834 9.232397 9.548889 7.991900 4.915599 25 H 8.047993 9.549030 9.202363 7.163053 6.223020 26 H 7.041372 7.992761 7.164007 4.912618 5.951394 21 22 23 24 25 21 O 0.000000 22 H 2.017196 0.000000 23 H 2.971559 2.804280 0.000000 24 H 5.359119 5.114689 2.450693 0.000000 25 H 6.852069 6.545645 4.297194 2.494759 0.000000 26 H 6.713350 6.404449 4.985430 4.303582 2.471099 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9585817 0.4462853 0.3081777 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6775384806 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.003476 0.007396 -0.005333 Rot= 1.000000 0.000601 -0.000588 0.000475 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.836592480 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298862 -0.000081531 -0.000206574 2 6 0.000171271 0.000055781 0.000287822 3 6 -0.000168565 -0.000056645 0.000006429 4 6 0.000121196 0.000028340 -0.000114843 5 6 0.000059050 -0.000053126 0.000182324 6 6 0.000012285 0.001054932 -0.000100018 7 6 0.000315531 -0.000896305 -0.000384037 8 6 -0.000414595 -0.000123197 -0.000351339 9 6 -0.000002068 -0.000254343 -0.000460845 10 6 0.000245965 0.000039786 0.000424480 11 1 -0.000029901 -0.000003357 -0.000092357 12 6 0.000083242 0.000194261 0.000191807 13 6 0.000151643 -0.000102088 -0.000250884 14 6 -0.000337322 0.000076625 0.000139860 15 6 0.000101335 0.000014643 0.000037233 16 1 -0.000041151 -0.000036629 0.000099124 17 1 0.000010530 -0.000039741 -0.000003543 18 1 -0.000041144 0.000022392 0.000025971 19 1 -0.000042335 -0.000031400 -0.000047349 20 6 0.000478410 0.000479910 0.001610491 21 8 -0.000365561 -0.000172577 -0.001181286 22 1 0.000016656 -0.000127846 0.000213815 23 1 -0.000034317 -0.000017749 -0.000030699 24 1 -0.000018248 0.000038640 0.000021951 25 1 0.000022218 -0.000025246 0.000014101 26 1 0.000004738 0.000016469 -0.000031630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610491 RMS 0.000328152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001242863 RMS 0.000167257 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.60D-04 DEPred=-4.50D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.0247D+00 6.2946D-01 Trust test= 1.02D+00 RLast= 2.10D-01 DXMaxT set to 6.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00865 0.01399 0.01499 0.01703 0.01798 Eigenvalues --- 0.01854 0.01912 0.01944 0.01966 0.02051 Eigenvalues --- 0.02072 0.02109 0.02151 0.02170 0.02180 Eigenvalues --- 0.02213 0.02259 0.02395 0.02447 0.02532 Eigenvalues --- 0.02783 0.04153 0.13627 0.14422 0.15108 Eigenvalues --- 0.15553 0.15657 0.15973 0.15999 0.16005 Eigenvalues --- 0.16013 0.16190 0.18061 0.20203 0.20945 Eigenvalues --- 0.21968 0.22125 0.22557 0.22839 0.23851 Eigenvalues --- 0.23960 0.24686 0.27770 0.31094 0.32512 Eigenvalues --- 0.34026 0.34996 0.35125 0.35132 0.35182 Eigenvalues --- 0.35207 0.35233 0.35273 0.35790 0.36154 Eigenvalues --- 0.36856 0.38298 0.38908 0.39181 0.40293 Eigenvalues --- 0.40742 0.41615 0.43789 0.44933 0.47780 Eigenvalues --- 0.48261 0.49032 0.49269 0.50358 0.50665 Eigenvalues --- 0.851091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.48446746D-06 EMin= 8.65394308D-03 Quartic linear search produced a step of 0.07849. Iteration 1 RMS(Cart)= 0.00354642 RMS(Int)= 0.00002597 Iteration 2 RMS(Cart)= 0.00001826 RMS(Int)= 0.00002040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002040 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70082 0.00024 -0.00008 0.00065 0.00056 2.70138 R2 2.72953 0.00008 -0.00009 0.00039 0.00030 2.72983 R3 2.64436 -0.00013 0.00011 -0.00057 -0.00047 2.64388 R4 2.58793 -0.00008 0.00006 -0.00019 -0.00014 2.58779 R5 2.05491 -0.00002 0.00000 -0.00005 -0.00004 2.05487 R6 2.69190 0.00008 -0.00005 0.00021 0.00016 2.69206 R7 2.05300 0.00001 -0.00000 0.00004 0.00003 2.05303 R8 2.58980 -0.00005 0.00005 -0.00017 -0.00012 2.58967 R9 2.05316 -0.00000 0.00000 -0.00002 -0.00002 2.05314 R10 2.70542 0.00010 -0.00006 0.00030 0.00024 2.70567 R11 2.05296 -0.00001 0.00005 -0.00005 -0.00001 2.05295 R12 2.66259 0.00005 -0.00003 0.00006 0.00004 2.66263 R13 2.66134 0.00055 -0.00012 0.00127 0.00115 2.66249 R14 2.84694 -0.00021 0.00004 -0.00105 -0.00101 2.84593 R15 2.73138 -0.00009 0.00008 -0.00049 -0.00042 2.73096 R16 2.70681 -0.00010 0.00006 -0.00041 -0.00036 2.70645 R17 2.64234 0.00032 -0.00006 0.00086 0.00079 2.64313 R18 2.70243 -0.00005 0.00005 -0.00022 -0.00017 2.70226 R19 2.05627 -0.00002 0.00000 -0.00005 -0.00005 2.05622 R20 2.58672 0.00006 -0.00005 0.00024 0.00018 2.58690 R21 2.05483 0.00001 -0.00000 0.00002 0.00001 2.05485 R22 2.69342 -0.00022 0.00008 -0.00061 -0.00053 2.69290 R23 2.05301 0.00002 -0.00000 0.00007 0.00007 2.05308 R24 2.58861 0.00017 -0.00006 0.00040 0.00034 2.58895 R25 2.05313 0.00000 -0.00000 0.00001 0.00000 2.05313 R26 2.05217 -0.00009 -0.00004 -0.00019 -0.00023 2.05194 R27 2.28993 0.00037 -0.00006 0.00057 0.00051 2.29044 R28 2.10578 -0.00014 0.00003 -0.00037 -0.00034 2.10544 A1 2.07485 -0.00007 0.00002 -0.00030 -0.00028 2.07457 A2 2.12626 0.00009 0.00003 0.00040 0.00043 2.12669 A3 2.08208 -0.00002 -0.00005 -0.00010 -0.00015 2.08193 A4 2.11249 0.00004 -0.00001 0.00025 0.00023 2.11272 A5 2.06530 -0.00005 0.00004 -0.00021 -0.00016 2.06513 A6 2.10540 0.00001 -0.00003 -0.00004 -0.00007 2.10533 A7 2.09756 0.00000 0.00000 -0.00001 -0.00000 2.09755 A8 2.09906 0.00002 -0.00002 -0.00005 -0.00007 2.09899 A9 2.08655 -0.00002 0.00001 0.00006 0.00008 2.08663 A10 2.10602 -0.00001 -0.00003 -0.00011 -0.00013 2.10589 A11 2.08508 -0.00003 0.00003 -0.00003 0.00000 2.08508 A12 2.09206 0.00003 -0.00001 0.00014 0.00013 2.09219 A13 2.11187 0.00006 -0.00001 0.00032 0.00031 2.11218 A14 2.09010 0.00001 -0.00010 -0.00002 -0.00012 2.08998 A15 2.08103 -0.00007 0.00011 -0.00029 -0.00018 2.08085 A16 2.06356 -0.00003 0.00003 -0.00015 -0.00012 2.06344 A17 2.07876 0.00004 -0.00003 0.00008 0.00007 2.07883 A18 2.14086 -0.00001 -0.00001 0.00007 0.00006 2.14092 A19 2.11828 -0.00000 0.00014 -0.00008 0.00002 2.11830 A20 2.07950 -0.00024 -0.00028 -0.00112 -0.00145 2.07804 A21 2.08499 0.00024 0.00035 0.00139 0.00168 2.08667 A22 2.07783 -0.00011 -0.00013 -0.00021 -0.00033 2.07750 A23 2.14213 0.00018 0.00013 0.00024 0.00037 2.14250 A24 2.06320 -0.00007 -0.00000 -0.00003 -0.00004 2.06315 A25 2.08288 -0.00000 0.00004 0.00001 0.00005 2.08293 A26 2.07445 0.00007 -0.00001 0.00021 0.00020 2.07466 A27 2.12585 -0.00007 -0.00003 -0.00022 -0.00025 2.12560 A28 2.12631 0.00010 0.00000 0.00026 0.00026 2.12657 A29 2.07748 0.00005 -0.00008 0.00065 0.00057 2.07805 A30 2.07939 -0.00015 0.00007 -0.00091 -0.00083 2.07856 A31 2.11269 0.00000 -0.00000 -0.00007 -0.00007 2.11262 A32 2.06405 0.00006 -0.00006 0.00047 0.00041 2.06446 A33 2.10645 -0.00007 0.00006 -0.00040 -0.00034 2.10611 A34 2.09761 -0.00006 0.00000 -0.00016 -0.00015 2.09746 A35 2.09966 -0.00001 0.00003 -0.00029 -0.00026 2.09940 A36 2.08590 0.00007 -0.00003 0.00045 0.00041 2.08632 A37 2.10649 0.00004 0.00003 0.00012 0.00015 2.10664 A38 2.08444 -0.00001 -0.00003 0.00003 0.00001 2.08444 A39 2.09224 -0.00003 -0.00000 -0.00016 -0.00016 2.09208 A40 2.11191 0.00000 -0.00002 -0.00007 -0.00009 2.11182 A41 2.07993 -0.00007 -0.00000 -0.00051 -0.00051 2.07941 A42 2.09118 0.00006 0.00002 0.00057 0.00059 2.09177 A43 2.17292 0.00016 -0.00009 -0.00002 -0.00024 2.17268 A44 2.01216 -0.00012 0.00029 0.00023 0.00039 2.01255 A45 2.09808 -0.00003 0.00011 -0.00020 -0.00022 2.09785 D1 0.00313 -0.00001 0.00006 -0.00060 -0.00054 0.00259 D2 -3.13719 -0.00001 0.00014 -0.00035 -0.00021 -3.13739 D3 -3.13852 0.00001 -0.00023 -0.00083 -0.00105 -3.13957 D4 0.00434 0.00001 -0.00014 -0.00058 -0.00072 0.00362 D5 0.00280 0.00001 -0.00001 0.00046 0.00045 0.00325 D6 -3.13577 -0.00003 0.00013 0.00037 0.00051 -3.13526 D7 -3.13873 -0.00002 0.00027 0.00068 0.00094 -3.13779 D8 0.00589 -0.00005 0.00041 0.00059 0.00100 0.00689 D9 -3.13548 -0.00004 0.00073 0.00081 0.00154 -3.13394 D10 0.00580 -0.00000 0.00028 0.00051 0.00078 0.00658 D11 0.00604 -0.00002 0.00044 0.00058 0.00103 0.00707 D12 -3.13586 0.00002 -0.00001 0.00028 0.00027 -3.13559 D13 -0.00611 0.00002 -0.00009 0.00080 0.00071 -0.00540 D14 3.14118 0.00001 -0.00002 0.00051 0.00049 -3.14151 D15 3.13418 0.00002 -0.00018 0.00055 0.00037 3.13455 D16 -0.00171 0.00001 -0.00010 0.00026 0.00015 -0.00156 D17 0.00303 -0.00003 0.00007 -0.00088 -0.00081 0.00222 D18 -3.13069 -0.00002 0.00006 -0.00114 -0.00109 -3.13177 D19 3.13896 -0.00002 0.00000 -0.00060 -0.00060 3.13836 D20 0.00524 -0.00001 -0.00001 -0.00086 -0.00087 0.00438 D21 0.00307 0.00002 -0.00002 0.00076 0.00074 0.00381 D22 -3.11760 0.00002 -0.00008 0.00031 0.00023 -3.11737 D23 3.13675 0.00002 -0.00001 0.00102 0.00101 3.13776 D24 0.01609 0.00002 -0.00006 0.00057 0.00050 0.01659 D25 -0.00587 -0.00001 -0.00001 -0.00055 -0.00056 -0.00643 D26 3.13258 0.00002 -0.00016 -0.00047 -0.00062 3.13196 D27 3.11490 -0.00001 0.00004 -0.00010 -0.00006 3.11485 D28 -0.02983 0.00002 -0.00010 -0.00001 -0.00012 -0.02994 D29 -0.02094 0.00013 -0.00159 -0.00183 -0.00342 -0.02436 D30 3.08934 -0.00012 0.00253 0.00550 0.00801 3.09735 D31 3.12381 0.00009 -0.00144 -0.00192 -0.00336 3.12046 D32 -0.04909 -0.00015 0.00268 0.00541 0.00808 -0.04101 D33 0.02369 -0.00013 0.00188 0.00187 0.00375 0.02744 D34 -3.12555 -0.00010 0.00127 0.00189 0.00317 -3.12239 D35 -3.08649 0.00012 -0.00222 -0.00544 -0.00768 -3.09418 D36 0.04745 0.00016 -0.00283 -0.00542 -0.00827 0.03918 D37 1.67552 0.00124 0.00000 0.00000 -0.00000 1.67552 D38 -1.45812 0.00031 0.00812 -0.00110 0.00702 -1.45110 D39 -1.49678 0.00100 0.00403 0.00716 0.01119 -1.48559 D40 1.65277 0.00007 0.01216 0.00606 0.01822 1.67099 D41 -0.01144 0.00005 -0.00100 -0.00068 -0.00167 -0.01311 D42 3.13183 -0.00000 -0.00059 -0.00270 -0.00329 3.12855 D43 3.13746 0.00002 -0.00041 -0.00070 -0.00112 3.13634 D44 -0.00246 -0.00003 -0.00001 -0.00272 -0.00273 -0.00519 D45 -3.12926 -0.00002 0.00052 0.00115 0.00167 -3.12758 D46 0.03180 0.00000 0.00035 0.00213 0.00248 0.03427 D47 0.00475 0.00001 -0.00009 0.00118 0.00109 0.00584 D48 -3.11739 0.00004 -0.00025 0.00215 0.00190 -3.11549 D49 -0.00326 0.00002 -0.00015 -0.00054 -0.00069 -0.00395 D50 3.13864 -0.00002 0.00030 -0.00024 0.00007 3.13871 D51 3.13660 0.00008 -0.00057 0.00155 0.00097 3.13757 D52 -0.00469 0.00004 -0.00011 0.00185 0.00173 -0.00296 D53 -0.00264 0.00004 0.00004 0.00286 0.00289 0.00026 D54 3.13925 0.00001 0.00008 0.00097 0.00105 3.14029 D55 3.14068 -0.00001 0.00045 0.00078 0.00124 -3.14127 D56 -0.00062 -0.00005 0.00050 -0.00111 -0.00061 -0.00123 D57 0.00553 -0.00003 0.00003 -0.00136 -0.00133 0.00420 D58 3.14138 -0.00002 -0.00003 -0.00049 -0.00052 3.14086 D59 -3.13637 0.00000 -0.00002 0.00058 0.00056 -3.13580 D60 -0.00051 0.00002 -0.00008 0.00145 0.00137 0.00086 D61 -0.00323 0.00001 -0.00012 -0.00028 -0.00040 -0.00364 D62 3.13240 -0.00002 0.00006 -0.00120 -0.00115 3.13126 D63 -3.13913 -0.00001 -0.00006 -0.00114 -0.00120 -3.14034 D64 -0.00350 -0.00003 0.00012 -0.00206 -0.00195 -0.00544 D65 -0.00200 -0.00000 0.00015 0.00034 0.00049 -0.00150 D66 3.12001 -0.00003 0.00032 -0.00065 -0.00033 3.11968 D67 -3.13761 0.00002 -0.00003 0.00127 0.00124 -3.13637 D68 -0.01560 -0.00000 0.00014 0.00028 0.00042 -0.01518 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.023364 0.001800 NO RMS Displacement 0.003547 0.001200 NO Predicted change in Energy=-6.124087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034924 0.011204 0.010088 2 6 0 0.008587 0.026670 1.438852 3 6 0 1.202094 0.072687 2.108690 4 6 0 2.428913 0.099472 1.385072 5 6 0 2.432483 0.082287 0.014788 6 6 0 1.207783 0.041762 -0.725788 7 6 0 1.170670 0.034488 -2.134284 8 6 0 -0.049610 -0.031167 -2.835484 9 6 0 -1.286839 -0.057471 -2.089113 10 6 0 -1.244696 -0.033260 -0.691273 11 1 0 -2.178767 -0.050466 -0.133431 12 6 0 -2.523878 -0.107802 -2.804675 13 6 0 -2.547359 -0.131334 -4.173200 14 6 0 -1.328354 -0.110952 -4.910963 15 6 0 -0.120834 -0.063446 -4.265542 16 1 0 0.800064 -0.069051 -4.840841 17 1 0 -1.360829 -0.139775 -5.996565 18 1 0 -3.494302 -0.170274 -4.704367 19 1 0 -3.448992 -0.128503 -2.233599 20 6 0 2.463959 0.124527 -2.900666 21 8 0 3.071223 -0.829575 -3.336542 22 1 0 2.862656 1.155143 -3.042799 23 1 0 3.377090 0.080313 -0.521794 24 1 0 3.369389 0.126664 1.928388 25 1 0 1.220264 0.083871 3.194898 26 1 0 -0.931904 -0.000594 1.983966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429511 0.000000 3 C 2.436827 1.369401 0.000000 4 C 2.822918 2.422018 1.424579 0.000000 5 C 2.468435 2.811819 2.428657 1.370396 0.000000 6 C 1.444565 2.474665 2.834652 2.439306 1.431777 7 C 2.460148 3.757366 4.243263 3.738083 2.492583 8 C 2.845925 4.275124 5.101216 4.896247 3.781231 9 C 2.445128 3.759222 4.881934 5.089343 4.275429 10 C 1.399082 2.472194 3.719919 4.221875 3.746134 11 H 2.149527 2.694910 4.058632 4.853766 4.615541 12 C 3.759248 4.943580 6.169003 6.490538 5.705350 13 C 4.881858 6.168707 7.318617 7.463976 6.510277 14 C 5.089658 6.490493 7.464075 7.334943 6.200343 15 C 4.277144 5.706574 6.511490 6.201386 4.986170 16 H 4.922921 6.330098 6.962593 6.437666 5.124922 17 H 6.153104 7.562303 8.503462 8.301081 7.111603 18 H 5.850326 7.074473 8.278461 8.499324 7.580303 19 H 4.087727 5.046368 6.366204 6.906266 6.300113 20 C 3.837935 4.986968 5.166105 4.285955 2.915930 21 O 4.642734 5.737358 5.827372 4.854825 3.531415 22 H 4.361730 5.431792 5.519694 4.572595 3.268778 23 H 3.453913 3.897926 3.413226 2.129682 1.086373 24 H 3.909291 3.397740 2.175452 1.086475 2.131109 25 H 3.424002 2.134275 1.086417 2.176360 3.403318 26 H 2.168158 1.087389 2.138895 3.415227 3.899183 6 7 8 9 10 6 C 0.000000 7 C 1.409004 0.000000 8 C 2.457066 1.408926 0.000000 9 C 2.844582 2.459644 1.445164 0.000000 10 C 2.453869 2.814402 2.454766 1.398685 0.000000 11 H 3.439203 3.902481 3.440170 2.149483 1.088105 12 C 4.274276 3.757572 2.475646 1.429974 2.471504 13 C 5.100559 4.243632 2.835184 2.436756 3.718920 14 C 4.896019 3.738478 2.439091 2.822662 4.221234 15 C 3.782347 2.493959 1.432194 2.469098 3.746915 16 H 4.136687 2.733774 2.178265 3.453593 4.626147 17 H 5.866159 4.621262 3.423963 3.909018 5.307631 18 H 6.163089 5.330030 3.921477 3.424203 4.602654 19 H 4.897759 4.623603 3.453627 2.168138 2.691981 20 C 2.512951 1.506003 2.519229 3.841904 4.319772 21 O 3.323803 2.409176 3.260078 4.598361 5.124326 22 H 3.057248 2.223530 3.151445 4.426992 4.879787 23 H 2.179218 2.733224 4.136165 4.922165 4.626286 24 H 3.424090 4.620408 5.865913 6.152616 5.308293 25 H 3.920931 5.329641 6.163709 5.850326 4.603484 26 H 3.452944 4.624071 4.899640 4.088911 2.693661 11 12 13 14 15 11 H 0.000000 12 C 2.694055 0.000000 13 C 4.057355 1.368928 0.000000 14 C 4.853007 2.421928 1.425021 0.000000 15 C 4.616232 2.812600 2.429230 1.370011 0.000000 16 H 5.570770 3.898212 3.413921 2.129984 1.085842 17 H 5.920585 3.397331 2.175450 1.086470 2.130694 18 H 4.757987 2.134117 1.086442 2.176588 3.403567 19 H 2.455660 1.087379 2.138925 3.415507 3.899956 20 C 5.407690 4.994167 5.176689 4.298648 2.929056 21 O 6.199139 5.666479 5.723285 4.727736 3.411630 22 H 5.944230 5.537732 5.674600 4.759999 3.446922 23 H 5.570949 6.329957 6.962517 6.437592 5.125601 24 H 5.921529 7.562239 8.503166 8.300721 7.112142 25 H 4.759121 7.074617 8.278294 8.499317 7.581451 26 H 2.457748 5.047471 6.366905 6.907199 6.302232 16 17 18 19 20 16 H 0.000000 17 H 2.451562 0.000000 18 H 4.297726 2.494476 0.000000 19 H 4.985550 4.303540 2.471536 0.000000 20 C 2.563259 4.927824 6.232264 5.955836 0.000000 21 O 2.828335 5.214847 6.738823 6.649901 1.212051 22 H 2.997648 5.314073 6.702869 6.491491 1.114150 23 H 5.031654 7.243579 8.048151 7.040545 2.548489 24 H 7.243079 9.233138 9.549443 7.992344 4.913204 25 H 8.048170 9.549609 9.202723 7.163493 6.221280 26 H 7.041476 7.993261 7.164390 4.913243 5.950392 21 22 23 24 25 21 O 0.000000 22 H 2.017149 0.000000 23 H 2.973929 2.788435 0.000000 24 H 5.359364 5.101691 2.450632 0.000000 25 H 6.849827 6.538649 4.297174 2.494918 0.000000 26 H 6.709697 6.403342 4.985259 4.303533 2.470893 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9592182 0.4461404 0.3082242 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6804563320 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000611 0.001373 -0.000458 Rot= 1.000000 0.000104 -0.000055 0.000135 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.836599003 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083380 -0.000032389 -0.000072939 2 6 0.000086085 0.000024506 0.000123000 3 6 -0.000147645 -0.000007181 -0.000005005 4 6 0.000053939 0.000002856 -0.000099100 5 6 0.000066768 0.000007011 0.000100796 6 6 -0.000091818 0.001241531 -0.000063872 7 6 -0.000165885 -0.001711229 -0.000554248 8 6 -0.000078518 -0.000001000 -0.000097365 9 6 -0.000038776 0.000034496 -0.000131066 10 6 0.000080683 -0.000006149 0.000128019 11 1 -0.000013865 0.000001258 -0.000023820 12 6 0.000058634 -0.000017593 0.000127005 13 6 0.000040881 -0.000005679 -0.000105887 14 6 -0.000103226 0.000004579 0.000049159 15 6 0.000020438 -0.000028024 0.000048251 16 1 -0.000010786 0.000007190 0.000000019 17 1 0.000014093 0.000000871 -0.000008517 18 1 -0.000000560 0.000006436 0.000009285 19 1 -0.000015122 -0.000001987 -0.000014452 20 6 0.001121970 0.000428480 0.001912037 21 8 -0.000760132 0.000110116 -0.001319293 22 1 -0.000018285 -0.000043572 0.000009686 23 1 -0.000021524 -0.000008043 -0.000003332 24 1 -0.000009972 0.000000197 0.000015691 25 1 0.000027815 -0.000008829 0.000000604 26 1 -0.000011813 0.000002148 -0.000024656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912037 RMS 0.000399453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001649188 RMS 0.000185093 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 17 out of 61 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= -6.52D-06 DEPred=-6.12D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 1.0586D+00 9.0173D-02 Trust test= 1.07D+00 RLast= 3.01D-02 DXMaxT set to 6.29D-01 ITU= 1 1 0 Eigenvalues --- 0.00868 0.01398 0.01496 0.01707 0.01799 Eigenvalues --- 0.01854 0.01911 0.01946 0.01970 0.02051 Eigenvalues --- 0.02067 0.02108 0.02151 0.02171 0.02181 Eigenvalues --- 0.02213 0.02250 0.02397 0.02452 0.02539 Eigenvalues --- 0.02783 0.04173 0.13639 0.14366 0.15105 Eigenvalues --- 0.15450 0.15628 0.15971 0.16000 0.16005 Eigenvalues --- 0.16012 0.16203 0.18039 0.20144 0.20965 Eigenvalues --- 0.21969 0.22127 0.22530 0.22851 0.23858 Eigenvalues --- 0.23936 0.24685 0.27717 0.30919 0.32519 Eigenvalues --- 0.33847 0.34996 0.35124 0.35131 0.35182 Eigenvalues --- 0.35207 0.35233 0.35276 0.35793 0.36145 Eigenvalues --- 0.36857 0.37665 0.38854 0.39137 0.40290 Eigenvalues --- 0.40701 0.41616 0.43763 0.44961 0.47140 Eigenvalues --- 0.48120 0.48915 0.49034 0.50393 0.50699 Eigenvalues --- 0.851561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.18086179D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03525 -0.03525 Iteration 1 RMS(Cart)= 0.00031095 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70138 0.00006 0.00002 0.00015 0.00017 2.70156 R2 2.72983 0.00003 0.00001 0.00009 0.00010 2.72993 R3 2.64388 -0.00008 -0.00002 -0.00018 -0.00020 2.64369 R4 2.58779 -0.00008 -0.00000 -0.00017 -0.00018 2.58762 R5 2.05487 -0.00000 -0.00000 -0.00000 -0.00001 2.05486 R6 2.69206 0.00006 0.00001 0.00016 0.00017 2.69223 R7 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R8 2.58967 -0.00005 -0.00000 -0.00011 -0.00011 2.58956 R9 2.05314 -0.00000 -0.00000 -0.00000 -0.00000 2.05314 R10 2.70567 0.00006 0.00001 0.00014 0.00015 2.70582 R11 2.05295 -0.00002 -0.00000 -0.00004 -0.00004 2.05291 R12 2.66263 0.00002 0.00000 0.00002 0.00002 2.66265 R13 2.66249 0.00013 0.00004 0.00023 0.00027 2.66275 R14 2.84593 0.00002 -0.00004 0.00006 0.00002 2.84596 R15 2.73096 -0.00000 -0.00001 -0.00003 -0.00004 2.73092 R16 2.70645 -0.00004 -0.00001 -0.00012 -0.00014 2.70632 R17 2.64313 0.00006 0.00003 0.00014 0.00017 2.64330 R18 2.70226 -0.00006 -0.00001 -0.00016 -0.00016 2.70210 R19 2.05622 -0.00000 -0.00000 0.00000 -0.00000 2.05622 R20 2.58690 0.00005 0.00001 0.00011 0.00012 2.58702 R21 2.05485 0.00000 0.00000 0.00001 0.00001 2.05486 R22 2.69290 -0.00007 -0.00002 -0.00016 -0.00018 2.69272 R23 2.05308 -0.00000 0.00000 -0.00001 -0.00001 2.05307 R24 2.58895 0.00003 0.00001 0.00007 0.00008 2.58903 R25 2.05313 0.00001 0.00000 0.00002 0.00002 2.05315 R26 2.05194 -0.00001 -0.00001 -0.00001 -0.00002 2.05193 R27 2.29044 0.00001 0.00002 0.00000 0.00002 2.29046 R28 2.10544 -0.00005 -0.00001 -0.00011 -0.00012 2.10531 A1 2.07457 0.00001 -0.00001 0.00005 0.00004 2.07461 A2 2.12669 -0.00002 0.00002 -0.00006 -0.00005 2.12664 A3 2.08193 0.00001 -0.00001 0.00001 0.00000 2.08193 A4 2.11272 0.00000 0.00001 -0.00002 -0.00001 2.11271 A5 2.06513 -0.00003 -0.00001 -0.00019 -0.00019 2.06494 A6 2.10533 0.00003 -0.00000 0.00021 0.00020 2.10554 A7 2.09755 0.00000 -0.00000 -0.00001 -0.00001 2.09755 A8 2.09899 0.00003 -0.00000 0.00018 0.00018 2.09917 A9 2.08663 -0.00003 0.00000 -0.00017 -0.00017 2.08646 A10 2.10589 0.00002 -0.00000 0.00007 0.00006 2.10595 A11 2.08508 -0.00003 0.00000 -0.00015 -0.00015 2.08493 A12 2.09219 0.00001 0.00000 0.00009 0.00009 2.09228 A13 2.11218 0.00000 0.00001 -0.00001 0.00000 2.11219 A14 2.08998 0.00001 -0.00000 0.00009 0.00009 2.09007 A15 2.08085 -0.00001 -0.00001 -0.00009 -0.00010 2.08075 A16 2.06344 -0.00003 -0.00000 -0.00008 -0.00009 2.06335 A17 2.07883 0.00001 0.00000 0.00001 0.00001 2.07884 A18 2.14092 0.00002 0.00000 0.00007 0.00008 2.14099 A19 2.11830 -0.00002 0.00000 -0.00001 -0.00001 2.11829 A20 2.07804 -0.00003 -0.00005 -0.00012 -0.00017 2.07787 A21 2.08667 0.00004 0.00006 0.00013 0.00019 2.08686 A22 2.07750 -0.00002 -0.00001 -0.00007 -0.00008 2.07743 A23 2.14250 0.00005 0.00001 0.00013 0.00014 2.14264 A24 2.06315 -0.00003 -0.00000 -0.00006 -0.00006 2.06310 A25 2.08293 0.00001 0.00000 0.00003 0.00003 2.08296 A26 2.07466 0.00003 0.00001 0.00010 0.00011 2.07477 A27 2.12560 -0.00004 -0.00001 -0.00013 -0.00014 2.12546 A28 2.12657 0.00002 0.00001 0.00003 0.00004 2.12661 A29 2.07805 0.00002 0.00002 0.00018 0.00020 2.07825 A30 2.07856 -0.00004 -0.00003 -0.00021 -0.00024 2.07832 A31 2.11262 -0.00001 -0.00000 -0.00004 -0.00004 2.11258 A32 2.06446 0.00002 0.00001 0.00014 0.00015 2.06461 A33 2.10611 -0.00002 -0.00001 -0.00010 -0.00011 2.10600 A34 2.09746 -0.00002 -0.00001 -0.00006 -0.00006 2.09740 A35 2.09940 0.00000 -0.00001 -0.00003 -0.00004 2.09936 A36 2.08632 0.00002 0.00001 0.00009 0.00010 2.08642 A37 2.10664 0.00001 0.00001 0.00006 0.00007 2.10670 A38 2.08444 0.00001 0.00000 0.00009 0.00009 2.08453 A39 2.09208 -0.00002 -0.00001 -0.00015 -0.00015 2.09193 A40 2.11182 0.00001 -0.00000 -0.00001 -0.00001 2.11181 A41 2.07941 0.00000 -0.00002 -0.00000 -0.00002 2.07939 A42 2.09177 -0.00001 0.00002 0.00002 0.00004 2.09181 A43 2.17268 0.00005 -0.00001 0.00017 0.00016 2.17285 A44 2.01255 -0.00002 0.00001 -0.00015 -0.00014 2.01242 A45 2.09785 -0.00001 -0.00001 -0.00002 -0.00003 2.09782 D1 0.00259 0.00000 -0.00002 -0.00034 -0.00036 0.00223 D2 -3.13739 -0.00000 -0.00001 -0.00013 -0.00014 -3.13753 D3 -3.13957 0.00003 -0.00004 -0.00025 -0.00028 -3.13986 D4 0.00362 0.00003 -0.00003 -0.00003 -0.00006 0.00356 D5 0.00325 -0.00001 0.00002 0.00021 0.00023 0.00347 D6 -3.13526 -0.00004 0.00002 0.00010 0.00012 -3.13515 D7 -3.13779 -0.00004 0.00003 0.00012 0.00015 -3.13763 D8 0.00689 -0.00007 0.00004 0.00001 0.00004 0.00693 D9 -3.13394 -0.00008 0.00005 -0.00006 -0.00000 -3.13395 D10 0.00658 -0.00002 0.00003 -0.00011 -0.00008 0.00650 D11 0.00707 -0.00005 0.00004 0.00004 0.00007 0.00714 D12 -3.13559 0.00001 0.00001 -0.00002 -0.00001 -3.13559 D13 -0.00540 0.00001 0.00003 0.00023 0.00026 -0.00514 D14 -3.14151 0.00000 0.00002 0.00036 0.00038 -3.14113 D15 3.13455 0.00002 0.00001 0.00002 0.00003 3.13458 D16 -0.00156 0.00001 0.00001 0.00014 0.00015 -0.00140 D17 0.00222 -0.00001 -0.00003 0.00000 -0.00002 0.00219 D18 -3.13177 -0.00000 -0.00004 0.00003 -0.00001 -3.13178 D19 3.13836 -0.00001 -0.00002 -0.00012 -0.00014 3.13822 D20 0.00438 0.00000 -0.00003 -0.00010 -0.00013 0.00425 D21 0.00381 0.00000 0.00003 -0.00013 -0.00010 0.00370 D22 -3.11737 0.00002 0.00001 0.00014 0.00015 -3.11722 D23 3.13776 -0.00001 0.00004 -0.00015 -0.00012 3.13765 D24 0.01659 0.00001 0.00002 0.00012 0.00014 0.01673 D25 -0.00643 0.00001 -0.00002 0.00002 -0.00000 -0.00643 D26 3.13196 0.00004 -0.00002 0.00013 0.00011 3.13207 D27 3.11485 -0.00001 -0.00000 -0.00025 -0.00025 3.11460 D28 -0.02994 0.00002 -0.00000 -0.00013 -0.00014 -0.03008 D29 -0.02436 0.00019 -0.00012 -0.00013 -0.00025 -0.02462 D30 3.09735 -0.00023 0.00028 -0.00005 0.00023 3.09758 D31 3.12046 0.00016 -0.00012 -0.00025 -0.00037 3.12009 D32 -0.04101 -0.00026 0.00028 -0.00017 0.00011 -0.04090 D33 0.02744 -0.00019 0.00013 0.00021 0.00034 0.02779 D34 -3.12239 -0.00016 0.00011 0.00034 0.00045 -3.12194 D35 -3.09418 0.00024 -0.00027 0.00013 -0.00014 -3.09431 D36 0.03918 0.00027 -0.00029 0.00026 -0.00003 0.03915 D37 1.67552 0.00165 -0.00000 0.00000 -0.00000 1.67552 D38 -1.45110 0.00021 0.00025 0.00005 0.00029 -1.45080 D39 -1.48559 0.00123 0.00039 0.00008 0.00047 -1.48511 D40 1.67099 -0.00021 0.00064 0.00012 0.00077 1.67175 D41 -0.01311 0.00007 -0.00006 -0.00016 -0.00022 -0.01334 D42 3.12855 0.00005 -0.00012 0.00029 0.00017 3.12872 D43 3.13634 0.00004 -0.00004 -0.00029 -0.00033 3.13601 D44 -0.00519 0.00002 -0.00010 0.00017 0.00007 -0.00512 D45 -3.12758 -0.00004 0.00006 -0.00000 0.00006 -3.12752 D46 0.03427 -0.00003 0.00009 -0.00031 -0.00022 0.03406 D47 0.00584 -0.00001 0.00004 0.00013 0.00016 0.00600 D48 -3.11549 -0.00000 0.00007 -0.00018 -0.00011 -3.11560 D49 -0.00395 0.00005 -0.00002 0.00004 0.00002 -0.00393 D50 3.13871 -0.00001 0.00000 0.00010 0.00010 3.13880 D51 3.13757 0.00007 0.00003 -0.00042 -0.00039 3.13718 D52 -0.00296 0.00001 0.00006 -0.00037 -0.00031 -0.00327 D53 0.00026 -0.00002 0.00010 -0.00036 -0.00026 -0.00000 D54 3.14029 -0.00000 0.00004 -0.00016 -0.00012 3.14017 D55 -3.14127 -0.00004 0.00004 0.00010 0.00015 -3.14112 D56 -0.00123 -0.00002 -0.00002 0.00031 0.00029 -0.00094 D57 0.00420 0.00000 -0.00005 0.00026 0.00022 0.00441 D58 3.14086 0.00001 -0.00002 0.00037 0.00036 3.14121 D59 -3.13580 -0.00001 0.00002 0.00005 0.00007 -3.13573 D60 0.00086 -0.00001 0.00005 0.00016 0.00021 0.00107 D61 -0.00364 0.00001 -0.00001 0.00004 0.00002 -0.00361 D62 3.13126 0.00000 -0.00004 -0.00004 -0.00008 3.13118 D63 -3.14034 0.00000 -0.00004 -0.00007 -0.00011 -3.14045 D64 -0.00544 -0.00001 -0.00007 -0.00015 -0.00022 -0.00566 D65 -0.00150 -0.00001 0.00002 -0.00023 -0.00022 -0.00172 D66 3.11968 -0.00001 -0.00001 0.00007 0.00006 3.11974 D67 -3.13637 0.00000 0.00004 -0.00016 -0.00011 -3.13648 D68 -0.01518 -0.00001 0.00001 0.00015 0.00017 -0.01502 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.535741D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4295 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4446 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3991 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3694 -DE/DX = -0.0001 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4246 -DE/DX = 0.0001 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3704 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4318 -DE/DX = 0.0001 ! ! R11 R(5,23) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,7) 1.409 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4089 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.506 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4452 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4322 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3987 -DE/DX = 0.0001 ! ! R18 R(9,12) 1.43 -DE/DX = -0.0001 ! ! R19 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3689 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.425 -DE/DX = -0.0001 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.37 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0858 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2121 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1142 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8639 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.8503 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2858 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0498 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.3233 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6268 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.181 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.2633 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5549 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6584 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4665 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8737 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0193 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.7468 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.2237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.2263 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.108 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.6655 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.3697 -DE/DX = 0.0 ! ! A20 A(6,7,20) 119.0631 -DE/DX = 0.0 ! ! A21 A(8,7,20) 119.5574 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.0323 -DE/DX = 0.0 ! ! A23 A(7,8,15) 122.7561 -DE/DX = 0.0 ! ! A24 A(9,8,15) 118.21 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3431 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.8691 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.7878 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.8436 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0637 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0927 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0441 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2846 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6712 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1755 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.2867 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5372 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7015 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4299 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.8675 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9986 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.1415 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.8497 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.4854 -DE/DX = 0.0 ! ! A44 A(7,20,22) 115.3108 -DE/DX = 0.0 ! ! A45 A(21,20,22) 120.1982 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1486 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.7595 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.8844 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) 0.2075 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.186 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.6374 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -179.7819 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.3948 -DE/DX = -0.0001 ! ! D9 D(2,1,10,9) -179.5617 -DE/DX = -0.0001 ! ! D10 D(2,1,10,11) 0.3772 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.4051 -DE/DX = -0.0001 ! ! D12 D(6,1,10,11) -179.656 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.3093 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9951 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.5967 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.0891 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.127 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.4374 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.8151 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.2507 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.218 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.6121 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.7807 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.9506 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.3685 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.4482 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 178.4677 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.7157 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -1.3958 -DE/DX = 0.0002 ! ! D30 D(1,6,7,20) 177.4652 -DE/DX = -0.0002 ! ! D31 D(5,6,7,8) 178.789 -DE/DX = 0.0002 ! ! D32 D(5,6,7,20) -2.3499 -DE/DX = -0.0003 ! ! D33 D(6,7,8,9) 1.5723 -DE/DX = -0.0002 ! ! D34 D(6,7,8,15) -178.8996 -DE/DX = -0.0002 ! ! D35 D(20,7,8,9) -177.2832 -DE/DX = 0.0002 ! ! D36 D(20,7,8,15) 2.2449 -DE/DX = 0.0003 ! ! D37 D(6,7,20,21) 96.0001 -DE/DX = 0.0016 ! ! D38 D(6,7,20,22) -83.1417 -DE/DX = 0.0002 ! ! D39 D(8,7,20,21) -85.1178 -DE/DX = 0.0012 ! ! D40 D(8,7,20,22) 95.7404 -DE/DX = -0.0002 ! ! D41 D(7,8,9,10) -0.7514 -DE/DX = 0.0001 ! ! D42 D(7,8,9,12) 179.2525 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 179.699 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -0.2971 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.1973 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 1.9637 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 0.3344 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.5045 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.2264 -DE/DX = 0.0001 ! ! D50 D(8,9,10,11) 179.8347 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.7695 -DE/DX = 0.0001 ! ! D52 D(12,9,10,11) -0.1693 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.0147 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.9255 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.9813 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) -0.0705 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.2405 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.958 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.6682 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.0493 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.2084 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.4078 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.928 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.3118 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0862 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.7446 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.7007 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.8699 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00862606 RMS(Int)= 0.00576391 Iteration 2 RMS(Cart)= 0.00017657 RMS(Int)= 0.00576084 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00576084 Iteration 1 RMS(Cart)= 0.00369440 RMS(Int)= 0.00245896 Iteration 2 RMS(Cart)= 0.00157995 RMS(Int)= 0.00274325 Iteration 3 RMS(Cart)= 0.00067505 RMS(Int)= 0.00300967 Iteration 4 RMS(Cart)= 0.00028832 RMS(Int)= 0.00314275 Iteration 5 RMS(Cart)= 0.00012313 RMS(Int)= 0.00320257 Iteration 6 RMS(Cart)= 0.00005258 RMS(Int)= 0.00322862 Iteration 7 RMS(Cart)= 0.00002245 RMS(Int)= 0.00323984 Iteration 8 RMS(Cart)= 0.00000959 RMS(Int)= 0.00324464 Iteration 9 RMS(Cart)= 0.00000409 RMS(Int)= 0.00324670 Iteration 10 RMS(Cart)= 0.00000175 RMS(Int)= 0.00324758 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00324795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034625 0.007338 0.012568 2 6 0 0.006988 0.029046 1.441404 3 6 0 1.199485 0.078326 2.112571 4 6 0 2.427271 0.102788 1.390394 5 6 0 2.432717 0.079421 0.020270 6 6 0 1.209048 0.034604 -0.721964 7 6 0 1.174547 0.017977 -2.130602 8 6 0 -0.045908 -0.039351 -2.832791 9 6 0 -1.284014 -0.062255 -2.087750 10 6 0 -1.243431 -0.038000 -0.689916 11 1 0 -2.178312 -0.051918 -0.133341 12 6 0 -2.520518 -0.107745 -2.804399 13 6 0 -2.542893 -0.128715 -4.173022 14 6 0 -1.323238 -0.110572 -4.909525 15 6 0 -0.116107 -0.068473 -4.262922 16 1 0 0.805256 -0.076558 -4.837429 17 1 0 -1.354673 -0.137270 -5.995224 18 1 0 -3.489512 -0.163353 -4.705053 19 1 0 -3.446281 -0.125933 -2.234275 20 6 0 2.467697 0.123864 -2.895229 21 8 0 3.036842 -0.812973 -3.413035 22 1 0 2.856495 1.159072 -3.030786 23 1 0 3.378037 0.074723 -0.514999 24 1 0 3.366945 0.132742 1.934947 25 1 0 1.216413 0.094194 3.198742 26 1 0 -0.934345 0.004438 1.985183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429607 0.000000 3 C 2.436818 1.369285 0.000000 4 C 2.822843 2.421943 1.424639 0.000000 5 C 2.468407 2.811818 2.428701 1.370334 0.000000 6 C 1.444646 2.474902 2.834889 2.439420 1.431882 7 C 2.460770 3.757998 4.243676 3.738171 2.492593 8 C 2.845764 4.275069 5.101123 4.896132 3.781223 9 C 2.444821 3.758983 4.881621 5.089043 4.275268 10 C 1.398839 2.471956 3.719584 4.221559 3.745960 11 H 2.149464 2.694793 4.058398 4.853565 4.615456 12 C 3.758750 4.943059 6.168438 6.490086 5.705114 13 C 4.881504 6.168352 7.318261 7.463760 6.510278 14 C 5.089344 6.490246 7.463889 7.334903 6.200498 15 C 4.276938 5.706487 6.511470 6.201458 4.986393 16 H 4.922896 6.330255 6.962895 6.438080 5.125447 17 H 6.152804 7.562091 8.503326 8.301089 7.111783 18 H 5.849900 7.073999 8.277989 8.499037 7.580265 19 H 4.087232 5.045761 6.365527 6.905733 6.299823 20 C 3.838030 4.987030 5.166092 4.285866 2.916048 21 O 4.673497 5.783994 5.890893 4.927791 3.598461 22 H 4.352823 5.421913 5.510701 4.565830 3.264074 23 H 3.453857 3.897893 3.413243 2.129617 1.086354 24 H 3.909213 3.397595 2.175407 1.086473 2.131106 25 H 3.424084 2.134290 1.086419 2.176321 3.403278 26 H 2.168113 1.087386 2.138905 3.415246 3.899181 6 7 8 9 10 6 C 0.000000 7 C 1.409158 0.000000 8 C 2.456822 1.409208 0.000000 9 C 2.844312 2.460243 1.445170 0.000000 10 C 2.453763 2.815196 2.454786 1.398633 0.000000 11 H 3.439211 3.903281 3.440107 2.149324 1.088105 12 C 4.273928 3.758099 2.475717 1.429893 2.471204 13 C 5.100347 4.244097 2.835338 2.436709 3.718717 14 C 4.895836 3.738698 2.439153 2.822460 4.220987 15 C 3.782201 2.494002 1.432149 2.468890 3.746753 16 H 4.136721 2.733537 2.178174 3.453402 4.626064 17 H 5.865959 4.621294 3.423951 3.908832 5.307402 18 H 6.162845 5.330490 3.921626 3.424137 4.602382 19 H 4.897443 4.624231 3.453730 2.168161 2.691714 20 C 2.513015 1.506022 2.519672 3.842134 4.319962 21 O 3.361708 2.408994 3.230870 4.581458 5.131929 22 H 3.051093 2.222921 3.146326 4.418685 4.870528 23 H 2.179210 2.732903 4.136251 4.922096 4.626150 24 H 3.424227 4.620440 5.865876 6.152360 5.307978 25 H 3.921166 5.330054 6.163658 5.850096 4.603257 26 H 3.453070 4.624640 4.899399 4.088459 2.693230 11 12 13 14 15 11 H 0.000000 12 C 2.693468 0.000000 13 C 4.056827 1.368967 0.000000 14 C 4.852476 2.421785 1.424894 0.000000 15 C 4.615886 2.812477 2.429198 1.370049 0.000000 16 H 5.570524 3.898071 3.413834 2.129987 1.085833 17 H 5.920079 3.397268 2.175398 1.086482 2.130646 18 H 4.757333 2.134135 1.086436 2.176543 3.403579 19 H 2.455025 1.087386 2.138892 3.415334 3.899842 20 C 5.407802 4.994415 5.177119 4.299248 2.929781 21 O 6.207530 5.634894 5.672674 4.662955 3.349280 22 H 5.933883 5.528865 5.667142 4.755190 3.444037 23 H 5.570881 6.329897 6.962754 6.438026 5.126058 24 H 5.921299 7.561842 8.503049 8.300832 7.112364 25 H 4.759021 7.074117 8.277982 8.499162 7.581458 26 H 2.457391 5.046644 6.366211 6.906624 6.301876 16 17 18 19 20 16 H 0.000000 17 H 2.451422 0.000000 18 H 4.297685 2.494546 0.000000 19 H 4.985421 4.303450 2.471439 0.000000 20 C 2.564375 4.928354 6.232680 5.956038 0.000000 21 O 2.747942 5.139035 6.684655 6.625133 1.212317 22 H 2.999721 5.310588 6.695057 6.481563 1.114090 23 H 5.032444 7.244056 8.048383 7.040418 2.548849 24 H 7.243696 9.233320 9.549255 7.991832 4.913179 25 H 8.048494 9.549507 9.202285 7.162880 6.221180 26 H 7.041364 7.992725 7.163539 4.912295 5.950342 21 22 23 24 25 21 O 0.000000 22 H 2.016830 0.000000 23 H 3.050087 2.788728 0.000000 24 H 5.440979 5.096314 2.450658 0.000000 25 H 6.917551 6.529231 4.297077 2.494685 0.000000 26 H 6.751240 6.392464 4.985227 4.303496 2.471142 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9586247 0.4461774 0.3080067 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6413337069 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002948 -0.004958 -0.004601 Rot= 1.000000 -0.000494 -0.000761 -0.000396 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.836632081 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220920 -0.000078266 0.000208881 2 6 -0.000033511 -0.000027866 0.000004303 3 6 -0.000034797 0.000017466 0.000019102 4 6 0.000116876 0.000004049 0.000002997 5 6 -0.000297229 -0.000188537 -0.000037499 6 6 -0.000703076 0.001104523 0.000021548 7 6 0.001713510 -0.000011801 0.002668903 8 6 0.000340722 -0.000967623 -0.000959779 9 6 0.000093475 0.000040130 -0.000011819 10 6 -0.000020977 0.000160446 0.000063440 11 1 -0.000005981 -0.000037178 -0.000004047 12 6 0.000014707 0.000012903 0.000003798 13 6 -0.000007267 0.000014814 -0.000064409 14 6 -0.000112723 0.000008532 0.000149944 15 6 0.000148199 -0.000138723 -0.000332246 16 1 -0.000278644 -0.000009051 0.000129150 17 1 0.000016247 0.000015847 0.000003288 18 1 -0.000017582 -0.000006335 0.000016610 19 1 0.000015410 -0.000005725 0.000011288 20 6 -0.004143400 0.000414298 -0.006051061 21 8 0.000898065 -0.000033447 0.001094998 22 1 0.001888094 -0.000338931 0.003198220 23 1 0.000166534 0.000046646 -0.000156420 24 1 -0.000002641 0.000034638 0.000016528 25 1 0.000025675 -0.000005748 -0.000006265 26 1 -0.000000605 -0.000025063 0.000010546 ------------------------------------------------------------------- Cartesian Forces: Max 0.006051061 RMS 0.001039266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003561993 RMS 0.000471661 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00866 0.01398 0.01497 0.01707 0.01799 Eigenvalues --- 0.01854 0.01911 0.01946 0.01970 0.02051 Eigenvalues --- 0.02067 0.02109 0.02151 0.02171 0.02181 Eigenvalues --- 0.02213 0.02250 0.02397 0.02453 0.02539 Eigenvalues --- 0.02784 0.04169 0.13642 0.14373 0.15108 Eigenvalues --- 0.15451 0.15628 0.15971 0.16000 0.16005 Eigenvalues --- 0.16012 0.16203 0.18059 0.20142 0.20962 Eigenvalues --- 0.21967 0.22124 0.22526 0.22851 0.23858 Eigenvalues --- 0.23936 0.24685 0.27728 0.30917 0.32518 Eigenvalues --- 0.33848 0.34996 0.35124 0.35131 0.35182 Eigenvalues --- 0.35207 0.35233 0.35276 0.35793 0.36145 Eigenvalues --- 0.36857 0.37666 0.38854 0.39137 0.40290 Eigenvalues --- 0.40701 0.41616 0.43764 0.44961 0.47135 Eigenvalues --- 0.48124 0.48916 0.49035 0.50394 0.50700 Eigenvalues --- 0.851561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.62458269D-04 EMin= 8.66430330D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02476185 RMS(Int)= 0.00135103 Iteration 2 RMS(Cart)= 0.00128936 RMS(Int)= 0.00024328 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00024328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024328 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70157 0.00003 0.00000 0.00052 0.00052 2.70208 R2 2.72999 -0.00027 0.00000 -0.00040 -0.00039 2.72959 R3 2.64342 0.00000 0.00000 -0.00042 -0.00045 2.64297 R4 2.58757 0.00005 0.00000 -0.00062 -0.00063 2.58695 R5 2.05486 0.00001 0.00000 -0.00003 -0.00003 2.05484 R6 2.69218 0.00005 0.00000 0.00056 0.00055 2.69273 R7 2.05303 -0.00001 0.00000 -0.00002 -0.00002 2.05302 R8 2.58956 0.00002 0.00000 -0.00018 -0.00018 2.58938 R9 2.05314 0.00001 0.00000 -0.00002 -0.00002 2.05312 R10 2.70587 -0.00016 0.00000 0.00038 0.00039 2.70625 R11 2.05291 0.00022 0.00000 0.00021 0.00021 2.05312 R12 2.66292 -0.00010 0.00000 0.00055 0.00059 2.66351 R13 2.66302 0.00037 0.00000 0.00166 0.00170 2.66471 R14 2.84597 -0.00027 0.00000 -0.00108 -0.00108 2.84489 R15 2.73098 0.00019 0.00000 0.00044 0.00044 2.73141 R16 2.70637 0.00016 0.00000 -0.00041 -0.00040 2.70597 R17 2.64303 0.00024 0.00000 0.00072 0.00068 2.64372 R18 2.70211 -0.00003 0.00000 -0.00049 -0.00049 2.70162 R19 2.05622 0.00000 0.00000 0.00001 0.00001 2.05623 R20 2.58697 -0.00005 0.00000 0.00019 0.00019 2.58716 R21 2.05486 -0.00001 0.00000 0.00007 0.00007 2.05493 R22 2.69266 -0.00006 0.00000 -0.00058 -0.00058 2.69208 R23 2.05307 0.00001 0.00000 -0.00007 -0.00007 2.05300 R24 2.58902 0.00005 0.00000 0.00015 0.00015 2.58916 R25 2.05315 -0.00000 0.00000 0.00013 0.00013 2.05329 R26 2.05193 -0.00030 0.00000 -0.00084 -0.00084 2.05109 R27 2.29095 -0.00002 0.00000 0.00003 0.00003 2.29098 R28 2.10532 -0.00005 0.00000 -0.00069 -0.00069 2.10464 A1 2.07468 0.00006 0.00000 0.00051 0.00052 2.07521 A2 2.12653 0.00020 0.00000 0.00009 0.00008 2.12661 A3 2.08197 -0.00026 0.00000 -0.00060 -0.00061 2.08137 A4 2.11273 -0.00006 0.00000 -0.00018 -0.00018 2.11255 A5 2.06493 0.00004 0.00000 -0.00080 -0.00080 2.06413 A6 2.10553 0.00002 0.00000 0.00097 0.00097 2.10650 A7 2.09751 -0.00002 0.00000 -0.00012 -0.00012 2.09739 A8 2.09919 0.00003 0.00000 0.00098 0.00098 2.10016 A9 2.08647 -0.00002 0.00000 -0.00086 -0.00086 2.08561 A10 2.10595 -0.00007 0.00000 0.00015 0.00015 2.10610 A11 2.08493 0.00002 0.00000 -0.00068 -0.00069 2.08424 A12 2.09228 0.00005 0.00000 0.00054 0.00054 2.09282 A13 2.11229 0.00004 0.00000 0.00007 0.00008 2.11237 A14 2.08999 0.00003 0.00000 -0.00055 -0.00056 2.08943 A15 2.08071 -0.00008 0.00000 0.00048 0.00047 2.08118 A16 2.06318 0.00004 0.00000 -0.00043 -0.00045 2.06273 A17 2.07941 0.00032 0.00000 0.00015 0.00022 2.07963 A18 2.14060 -0.00036 0.00000 0.00028 0.00023 2.14083 A19 2.11740 0.00015 0.00000 0.00086 0.00057 2.11796 A20 2.07793 0.00042 0.00000 -0.00532 -0.00578 2.07215 A21 2.08692 -0.00057 0.00000 0.00659 0.00612 2.09305 A22 2.07799 -0.00052 0.00000 -0.00204 -0.00199 2.07601 A23 2.14226 0.00060 0.00000 0.00274 0.00269 2.14495 A24 2.06292 -0.00009 0.00000 -0.00074 -0.00076 2.06216 A25 2.08301 0.00023 0.00000 0.00072 0.00070 2.08371 A26 2.07484 0.00002 0.00000 0.00097 0.00098 2.07583 A27 2.12533 -0.00025 0.00000 -0.00169 -0.00169 2.12364 A28 2.12650 0.00007 0.00000 0.00059 0.00055 2.12704 A29 2.07831 -0.00003 0.00000 0.00064 0.00066 2.07897 A30 2.07838 -0.00004 0.00000 -0.00122 -0.00121 2.07717 A31 2.11260 0.00006 0.00000 -0.00036 -0.00036 2.11225 A32 2.06460 -0.00005 0.00000 0.00052 0.00052 2.06511 A33 2.10598 -0.00001 0.00000 -0.00016 -0.00016 2.10582 A34 2.09736 -0.00003 0.00000 -0.00060 -0.00060 2.09676 A35 2.09938 -0.00001 0.00000 0.00000 0.00001 2.09938 A36 2.08644 0.00004 0.00000 0.00060 0.00060 2.08704 A37 2.10670 0.00010 0.00000 0.00103 0.00103 2.10773 A38 2.08453 -0.00003 0.00000 0.00020 0.00020 2.08473 A39 2.09193 -0.00007 0.00000 -0.00122 -0.00122 2.09071 A40 2.11192 -0.00006 0.00000 -0.00031 -0.00030 2.11163 A41 2.07934 0.00007 0.00000 -0.00053 -0.00054 2.07881 A42 2.09173 -0.00001 0.00000 0.00090 0.00089 2.09262 A43 2.17200 0.00053 0.00000 0.00106 -0.00054 2.17146 A44 2.01171 -0.00011 0.00000 0.00329 0.00169 2.01339 A45 2.09699 -0.00010 0.00000 0.00257 0.00097 2.09796 D1 0.00294 0.00002 0.00000 -0.00177 -0.00177 0.00118 D2 -3.13763 0.00001 0.00000 0.00074 0.00074 -3.13689 D3 -3.13745 0.00004 0.00000 -0.00490 -0.00487 3.14087 D4 0.00517 0.00003 0.00000 -0.00239 -0.00237 0.00280 D5 0.00235 -0.00000 0.00000 0.00176 0.00174 0.00409 D6 -3.13788 -0.00003 0.00000 0.00241 0.00241 -3.13546 D7 -3.14041 -0.00002 0.00000 0.00481 0.00476 -3.13565 D8 0.00254 -0.00005 0.00000 0.00546 0.00543 0.00798 D9 -3.13905 0.00005 0.00000 0.00927 0.00926 -3.12979 D10 0.00564 -0.00001 0.00000 0.00300 0.00299 0.00863 D11 0.00375 0.00006 0.00000 0.00613 0.00615 0.00990 D12 -3.13474 0.00001 0.00000 -0.00014 -0.00013 -3.13487 D13 -0.00501 -0.00001 0.00000 0.00085 0.00086 -0.00415 D14 -3.14144 -0.00001 0.00000 0.00228 0.00228 -3.13916 D15 3.13554 -0.00000 0.00000 -0.00172 -0.00170 3.13383 D16 -0.00089 -0.00000 0.00000 -0.00029 -0.00028 -0.00117 D17 0.00164 -0.00001 0.00000 0.00007 0.00007 0.00171 D18 -3.13191 -0.00002 0.00000 -0.00022 -0.00023 -3.13214 D19 3.13811 -0.00001 0.00000 -0.00134 -0.00134 3.13677 D20 0.00456 -0.00002 0.00000 -0.00164 -0.00164 0.00292 D21 0.00381 0.00003 0.00000 -0.00003 -0.00004 0.00376 D22 -3.11628 -0.00001 0.00000 0.00029 0.00029 -3.11599 D23 3.13732 0.00003 0.00000 0.00026 0.00025 3.13757 D24 0.01724 -0.00001 0.00000 0.00058 0.00058 0.01782 D25 -0.00570 -0.00002 0.00000 -0.00089 -0.00087 -0.00657 D26 3.13448 0.00001 0.00000 -0.00157 -0.00157 3.13291 D27 3.11449 0.00002 0.00000 -0.00122 -0.00121 3.11328 D28 -0.02851 0.00005 0.00000 -0.00190 -0.00191 -0.03043 D29 -0.01226 -0.00001 0.00000 -0.02149 -0.02149 -0.03375 D30 3.08268 -0.00005 0.00000 0.03182 0.03165 3.11433 D31 3.13076 -0.00004 0.00000 -0.02080 -0.02078 3.10998 D32 -0.05748 -0.00008 0.00000 0.03251 0.03236 -0.02513 D33 0.01543 0.00005 0.00000 0.02549 0.02549 0.04092 D34 -3.13263 0.00005 0.00000 0.01882 0.01885 -3.11378 D35 -3.07928 0.00006 0.00000 -0.02778 -0.02796 -3.10723 D36 0.05585 0.00006 0.00000 -0.03444 -0.03460 0.02125 D37 1.78023 -0.00131 0.00000 0.00000 0.00001 1.78024 D38 -1.43740 0.00356 0.00000 0.10548 0.10546 -1.33194 D39 -1.40718 -0.00133 0.00000 0.05221 0.05222 -1.35496 D40 1.65838 0.00355 0.00000 0.15769 0.15767 1.81605 D41 -0.00893 -0.00004 0.00000 -0.01356 -0.01358 -0.02251 D42 3.13144 -0.00002 0.00000 -0.00774 -0.00773 3.12371 D43 3.13883 -0.00004 0.00000 -0.00721 -0.00727 3.13156 D44 -0.00398 -0.00002 0.00000 -0.00139 -0.00141 -0.00539 D45 -3.12992 0.00003 0.00000 0.00747 0.00748 -3.12245 D46 0.03249 0.00001 0.00000 0.00406 0.00405 0.03655 D47 0.00526 0.00003 0.00000 0.00086 0.00088 0.00613 D48 -3.11551 0.00001 0.00000 -0.00256 -0.00254 -3.11805 D49 -0.00055 -0.00001 0.00000 -0.00207 -0.00205 -0.00260 D50 3.13794 0.00004 0.00000 0.00421 0.00422 -3.14102 D51 -3.14089 -0.00003 0.00000 -0.00806 -0.00807 3.13423 D52 -0.00240 0.00002 0.00000 -0.00179 -0.00180 -0.00420 D53 -0.00072 0.00000 0.00000 0.00064 0.00064 -0.00007 D54 3.14027 -0.00000 0.00000 0.00083 0.00083 3.14110 D55 3.13963 0.00002 0.00000 0.00661 0.00664 -3.13692 D56 -0.00257 0.00002 0.00000 0.00680 0.00682 0.00425 D57 0.00428 0.00001 0.00000 0.00069 0.00069 0.00497 D58 3.14153 0.00000 0.00000 0.00147 0.00146 -3.14019 D59 -3.13670 0.00002 0.00000 0.00049 0.00051 -3.13619 D60 0.00055 0.00001 0.00000 0.00127 0.00128 0.00183 D61 -0.00306 -0.00001 0.00000 -0.00126 -0.00127 -0.00432 D62 3.13131 -0.00000 0.00000 -0.00027 -0.00027 3.13104 D63 -3.14034 0.00001 0.00000 -0.00203 -0.00203 3.14082 D64 -0.00597 0.00001 0.00000 -0.00104 -0.00104 -0.00701 D65 -0.00182 -0.00002 0.00000 0.00046 0.00045 -0.00137 D66 3.11880 0.00000 0.00000 0.00388 0.00388 3.12268 D67 -3.13615 -0.00002 0.00000 -0.00055 -0.00055 -3.13671 D68 -0.01553 0.00000 0.00000 0.00288 0.00288 -0.01265 Item Value Threshold Converged? Maximum Force 0.003730 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.190979 0.001800 NO RMS Displacement 0.024841 0.001200 NO Predicted change in Energy=-4.516001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034959 0.016920 0.008003 2 6 0 0.008293 0.027508 1.437191 3 6 0 1.201361 0.072304 2.106980 4 6 0 2.428300 0.104238 1.383078 5 6 0 2.431942 0.092664 0.012893 6 6 0 1.207215 0.052921 -0.728280 7 6 0 1.170568 0.050228 -2.137269 8 6 0 -0.049913 -0.027424 -2.839263 9 6 0 -1.286577 -0.053874 -2.091504 10 6 0 -1.244095 -0.029481 -0.693367 11 1 0 -2.178705 -0.050149 -0.136541 12 6 0 -2.524690 -0.110260 -2.804074 13 6 0 -2.550493 -0.139054 -4.172594 14 6 0 -1.332661 -0.119099 -4.911468 15 6 0 -0.123791 -0.065990 -4.268773 16 1 0 0.795944 -0.069166 -4.845092 17 1 0 -1.365884 -0.152302 -5.997006 18 1 0 -3.498290 -0.180575 -4.701957 19 1 0 -3.448988 -0.130223 -2.231566 20 6 0 2.469349 0.123887 -2.894981 21 8 0 3.011633 -0.825306 -3.419112 22 1 0 2.944892 1.130385 -2.929724 23 1 0 3.376950 0.093272 -0.523173 24 1 0 3.368363 0.130742 1.927120 25 1 0 1.220859 0.077612 3.193202 26 1 0 -0.932733 -0.004357 1.981096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429882 0.000000 3 C 2.436649 1.368954 0.000000 4 C 2.822428 2.421828 1.424932 0.000000 5 C 2.468069 2.811929 2.428980 1.370239 0.000000 6 C 1.444439 2.475343 2.835332 2.439573 1.432087 7 C 2.461015 3.758745 4.244418 3.738670 2.493203 8 C 2.847650 4.277203 5.103033 4.897656 3.782699 9 C 2.445299 3.759654 4.881908 5.089011 4.275201 10 C 1.398600 2.472043 3.719214 4.220899 3.745260 11 H 2.149660 2.695482 4.058722 4.853614 4.615278 12 C 3.758019 4.941994 6.167271 6.489249 5.704794 13 C 4.881559 6.168047 7.318068 7.464118 6.511271 14 C 5.089570 6.490387 7.464349 7.335940 6.202129 15 C 4.278501 5.708258 6.513476 6.203673 4.988948 16 H 4.924464 6.332205 6.965320 6.440866 5.128615 17 H 6.153058 7.562273 8.503869 8.302246 7.113535 18 H 5.849563 7.073087 8.277215 8.499014 7.581037 19 H 4.085696 5.043555 6.363155 6.903849 6.298620 20 C 3.835403 4.983352 5.160433 4.278301 2.908282 21 O 4.662208 5.773303 5.883917 4.925988 3.599635 22 H 4.330076 5.376792 5.433951 4.463195 3.162116 23 H 3.453853 3.898102 3.413404 2.129284 1.086465 24 H 3.908781 3.397170 2.175239 1.086464 2.131338 25 H 3.424362 2.134573 1.086410 2.176045 3.403133 26 H 2.167844 1.087372 2.139178 3.415547 3.899266 6 7 8 9 10 6 C 0.000000 7 C 1.409468 0.000000 8 C 2.458266 1.410105 0.000000 9 C 2.844079 2.459775 1.445401 0.000000 10 C 2.452943 2.814570 2.455799 1.398995 0.000000 11 H 3.438784 3.902643 3.440492 2.148904 1.088108 12 C 4.273484 3.758366 2.476414 1.429636 2.470128 13 C 5.101031 4.245546 2.836042 2.436324 3.718024 14 C 4.896899 3.740455 2.438828 2.821095 4.219983 15 C 3.784284 2.496433 1.431937 2.468343 3.746991 16 H 4.139105 2.736221 2.177284 3.452445 4.626031 17 H 5.867063 4.623005 3.423261 3.907547 5.306459 18 H 6.163311 5.331897 3.922294 3.423769 4.601415 19 H 4.896288 4.624040 3.454501 2.168287 2.690308 20 C 2.508508 1.505452 2.524416 3.845017 4.319756 21 O 3.356752 2.408153 3.216505 4.564237 5.116077 22 H 3.004464 2.223275 3.212095 4.473300 4.888169 23 H 2.179781 2.734096 4.137901 4.922377 4.625807 24 H 3.424583 4.621260 5.867540 6.152389 5.307296 25 H 3.921583 5.330779 6.165754 5.850866 4.603573 26 H 3.453024 4.624693 4.900589 4.088243 2.692644 11 12 13 14 15 11 H 0.000000 12 C 2.690549 0.000000 13 C 4.054116 1.369066 0.000000 14 C 4.849791 2.421182 1.424587 0.000000 15 C 4.615005 2.812760 2.429706 1.370126 0.000000 16 H 5.569503 3.897956 3.414056 2.130225 1.085388 17 H 5.917446 3.396971 2.175305 1.086554 2.130032 18 H 4.754087 2.134198 1.086402 2.176608 3.404119 19 H 2.451359 1.087424 2.138916 3.414797 3.900163 20 C 5.407743 5.000351 5.186544 4.310515 2.940702 21 O 6.189972 5.616087 5.654725 4.647445 3.336070 22 H 5.953720 5.609930 5.775418 4.877087 3.555443 23 H 5.570939 6.330346 6.964684 6.440704 5.129334 24 H 5.921266 7.561108 8.503655 8.302309 7.114979 25 H 4.760309 7.073312 8.277982 8.499696 7.583519 26 H 2.457423 5.044145 6.364212 6.905110 6.302305 16 17 18 19 20 16 H 0.000000 17 H 2.450983 0.000000 18 H 4.298063 2.495016 0.000000 19 H 4.985348 4.303295 2.471396 0.000000 20 C 2.576914 4.940430 6.242641 5.960822 0.000000 21 O 2.741248 5.124561 6.666368 6.605530 1.212334 22 H 3.118579 5.443923 6.809847 6.554255 1.113727 23 H 5.036562 7.246905 8.050226 7.040027 2.539715 24 H 7.247079 9.234987 9.549476 7.989934 4.905194 25 H 8.050855 9.550080 9.201661 7.160919 6.215049 26 H 7.041972 7.991222 7.160750 4.908554 5.946994 21 22 23 24 25 21 O 0.000000 22 H 2.017098 0.000000 23 H 3.060017 2.655893 0.000000 24 H 5.442746 4.976700 2.450594 0.000000 25 H 6.909763 6.447546 4.296559 2.493504 0.000000 26 H 6.737524 6.359227 4.985405 4.303556 2.472625 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9610718 0.4459004 0.3082650 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7708585358 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002839 0.007878 -0.005607 Rot= 1.000000 0.000413 -0.000564 0.000060 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.837079556 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196216 0.000099030 0.000209650 2 6 -0.000224488 -0.000119045 -0.000327524 3 6 0.000384031 0.000003378 0.000072521 4 6 -0.000144560 0.000002235 0.000198056 5 6 -0.000114643 -0.000076084 -0.000205721 6 6 -0.000253114 0.002568993 0.000025100 7 6 -0.000094310 -0.003069026 -0.001303613 8 6 0.000004519 -0.000090391 0.000208983 9 6 0.000128170 -0.000321475 0.000143431 10 6 -0.000126433 0.000043678 -0.000235913 11 1 0.000033109 0.000014592 0.000074345 12 6 -0.000137279 0.000160934 -0.000234993 13 6 -0.000057647 0.000028775 0.000179650 14 6 0.000142344 -0.000022229 -0.000159203 15 6 0.000113868 0.000178549 0.000033369 16 1 -0.000043306 -0.000055713 -0.000023791 17 1 -0.000046368 -0.000002988 0.000033191 18 1 -0.000007768 -0.000066998 -0.000027002 19 1 0.000050027 0.000006163 0.000022495 20 6 0.001473042 0.000113436 0.003894023 21 8 -0.001379105 0.000480542 -0.002786694 22 1 0.000090073 0.000039320 0.000084244 23 1 0.000016375 0.000044163 0.000092746 24 1 0.000032405 -0.000003888 -0.000039005 25 1 -0.000067798 0.000049036 -0.000001283 26 1 0.000032639 -0.000004987 0.000072938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003894023 RMS 0.000769084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003368651 RMS 0.000382762 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-04 DEPred=-4.52D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.0586D+00 6.4057D-01 Trust test= 9.91D-01 RLast= 2.14D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00869 0.01401 0.01501 0.01706 0.01800 Eigenvalues --- 0.01854 0.01912 0.01945 0.01969 0.02051 Eigenvalues --- 0.02070 0.02109 0.02152 0.02171 0.02183 Eigenvalues --- 0.02213 0.02253 0.02403 0.02452 0.02543 Eigenvalues --- 0.02783 0.04206 0.13625 0.14361 0.15076 Eigenvalues --- 0.15448 0.15630 0.15972 0.16000 0.16005 Eigenvalues --- 0.16012 0.16205 0.17944 0.20140 0.20975 Eigenvalues --- 0.21969 0.22132 0.22534 0.22850 0.23857 Eigenvalues --- 0.23935 0.24685 0.27719 0.30912 0.32519 Eigenvalues --- 0.33841 0.34997 0.35124 0.35131 0.35182 Eigenvalues --- 0.35207 0.35233 0.35276 0.35789 0.36146 Eigenvalues --- 0.36856 0.37684 0.38860 0.39141 0.40291 Eigenvalues --- 0.40706 0.41617 0.43768 0.44961 0.47157 Eigenvalues --- 0.48133 0.48918 0.49034 0.50394 0.50695 Eigenvalues --- 0.851671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.24251031D-06 EMin= 8.69104777D-03 Quartic linear search produced a step of 0.03698. Iteration 1 RMS(Cart)= 0.00236891 RMS(Int)= 0.00001106 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000949 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70208 -0.00012 0.00002 -0.00048 -0.00047 2.70162 R2 2.72959 -0.00005 -0.00001 -0.00016 -0.00017 2.72943 R3 2.64297 0.00013 -0.00002 0.00031 0.00030 2.64327 R4 2.58695 0.00020 -0.00002 0.00049 0.00047 2.58741 R5 2.05484 0.00001 -0.00000 0.00003 0.00003 2.05487 R6 2.69273 -0.00017 0.00002 -0.00047 -0.00045 2.69229 R7 2.05302 -0.00000 -0.00000 -0.00001 -0.00001 2.05301 R8 2.58938 0.00010 -0.00001 0.00024 0.00024 2.58961 R9 2.05312 0.00001 -0.00000 0.00002 0.00002 2.05314 R10 2.70625 -0.00005 0.00001 -0.00021 -0.00019 2.70606 R11 2.05312 -0.00003 0.00001 -0.00007 -0.00006 2.05306 R12 2.66351 0.00001 0.00002 -0.00016 -0.00014 2.66337 R13 2.66471 -0.00018 0.00006 -0.00015 -0.00008 2.66463 R14 2.84489 -0.00041 -0.00004 -0.00156 -0.00160 2.84329 R15 2.73141 -0.00008 0.00002 -0.00020 -0.00018 2.73123 R16 2.70597 0.00004 -0.00001 0.00012 0.00011 2.70607 R17 2.64372 -0.00007 0.00003 -0.00024 -0.00022 2.64350 R18 2.70162 0.00013 -0.00002 0.00030 0.00028 2.70190 R19 2.05623 0.00001 0.00000 0.00004 0.00004 2.05627 R20 2.58716 -0.00008 0.00001 -0.00017 -0.00017 2.58699 R21 2.05493 -0.00003 0.00000 -0.00010 -0.00009 2.05484 R22 2.69208 0.00010 -0.00002 0.00024 0.00022 2.69230 R23 2.05300 0.00002 -0.00000 0.00005 0.00005 2.05305 R24 2.58916 0.00001 0.00001 0.00003 0.00004 2.58920 R25 2.05329 -0.00003 0.00000 -0.00009 -0.00008 2.05321 R26 2.05109 -0.00002 -0.00003 -0.00010 -0.00013 2.05095 R27 2.29098 0.00021 0.00000 0.00028 0.00029 2.29127 R28 2.10464 0.00007 -0.00003 0.00017 0.00014 2.10478 A1 2.07521 0.00003 0.00002 0.00008 0.00010 2.07530 A2 2.12661 -0.00001 0.00000 0.00005 0.00005 2.12666 A3 2.08137 -0.00002 -0.00002 -0.00013 -0.00015 2.08122 A4 2.11255 0.00002 -0.00001 0.00011 0.00010 2.11265 A5 2.06413 0.00007 -0.00003 0.00058 0.00055 2.06468 A6 2.10650 -0.00009 0.00004 -0.00069 -0.00065 2.10585 A7 2.09739 -0.00005 -0.00000 -0.00016 -0.00017 2.09722 A8 2.10016 -0.00005 0.00004 -0.00041 -0.00038 2.09979 A9 2.08561 0.00009 -0.00003 0.00058 0.00055 2.08616 A10 2.10610 -0.00001 0.00001 -0.00006 -0.00005 2.10605 A11 2.08424 0.00006 -0.00003 0.00039 0.00036 2.08460 A12 2.09282 -0.00005 0.00002 -0.00033 -0.00031 2.09250 A13 2.11237 0.00004 0.00000 0.00014 0.00015 2.11252 A14 2.08943 -0.00011 -0.00002 -0.00063 -0.00065 2.08878 A15 2.08118 0.00007 0.00002 0.00051 0.00053 2.08171 A16 2.06273 -0.00003 -0.00002 -0.00012 -0.00014 2.06259 A17 2.07963 -0.00000 0.00001 0.00022 0.00024 2.07986 A18 2.14083 0.00004 0.00001 -0.00011 -0.00010 2.14073 A19 2.11796 -0.00002 0.00002 -0.00034 -0.00034 2.11763 A20 2.07215 0.00030 -0.00021 0.00137 0.00113 2.07328 A21 2.09305 -0.00027 0.00023 -0.00106 -0.00086 2.09219 A22 2.07601 0.00012 -0.00007 0.00039 0.00032 2.07633 A23 2.14495 -0.00017 0.00010 -0.00044 -0.00035 2.14460 A24 2.06216 0.00005 -0.00003 0.00004 0.00001 2.06217 A25 2.08371 -0.00005 0.00003 -0.00016 -0.00013 2.08358 A26 2.07583 -0.00004 0.00004 -0.00006 -0.00003 2.07580 A27 2.12364 0.00009 -0.00006 0.00023 0.00017 2.12381 A28 2.12704 -0.00001 0.00002 0.00000 0.00002 2.12706 A29 2.07897 -0.00008 0.00002 -0.00065 -0.00063 2.07834 A30 2.07717 0.00009 -0.00004 0.00065 0.00061 2.07778 A31 2.11225 0.00002 -0.00001 0.00005 0.00004 2.11229 A32 2.06511 -0.00006 0.00002 -0.00032 -0.00030 2.06481 A33 2.10582 0.00004 -0.00001 0.00027 0.00026 2.10608 A34 2.09676 0.00002 -0.00002 0.00003 0.00001 2.09676 A35 2.09938 0.00001 0.00000 0.00019 0.00019 2.09957 A36 2.08704 -0.00003 0.00002 -0.00022 -0.00020 2.08684 A37 2.10773 -0.00004 0.00004 -0.00012 -0.00008 2.10765 A38 2.08473 -0.00003 0.00001 -0.00027 -0.00027 2.08446 A39 2.09071 0.00007 -0.00005 0.00040 0.00035 2.09106 A40 2.11163 -0.00000 -0.00001 0.00006 0.00005 2.11168 A41 2.07881 0.00005 -0.00002 0.00063 0.00061 2.07941 A42 2.09262 -0.00005 0.00003 -0.00073 -0.00069 2.09193 A43 2.17146 0.00023 -0.00002 0.00061 0.00053 2.17198 A44 2.01339 -0.00007 0.00006 0.00014 0.00014 2.01353 A45 2.09796 -0.00009 0.00004 -0.00073 -0.00075 2.09721 D1 0.00118 0.00005 -0.00007 0.00123 0.00117 0.00234 D2 -3.13689 0.00000 0.00003 0.00024 0.00027 -3.13662 D3 3.14087 0.00009 -0.00018 0.00049 0.00031 3.14118 D4 0.00280 0.00004 -0.00009 -0.00050 -0.00059 0.00221 D5 0.00409 -0.00004 0.00006 -0.00036 -0.00030 0.00380 D6 -3.13546 -0.00010 0.00009 -0.00034 -0.00025 -3.13571 D7 -3.13565 -0.00008 0.00018 0.00037 0.00054 -3.13511 D8 0.00798 -0.00014 0.00020 0.00039 0.00059 0.00857 D9 -3.12979 -0.00014 0.00034 0.00119 0.00154 -3.12825 D10 0.00863 -0.00000 0.00011 0.00120 0.00131 0.00994 D11 0.00990 -0.00010 0.00023 0.00045 0.00067 0.01057 D12 -3.13487 0.00004 -0.00000 0.00045 0.00045 -3.13442 D13 -0.00415 -0.00003 0.00003 -0.00121 -0.00118 -0.00533 D14 -3.13916 -0.00005 0.00008 -0.00189 -0.00181 -3.14097 D15 3.13383 0.00003 -0.00006 -0.00019 -0.00026 3.13358 D16 -0.00117 0.00000 -0.00001 -0.00088 -0.00089 -0.00206 D17 0.00171 -0.00001 0.00000 0.00029 0.00030 0.00201 D18 -3.13214 -0.00000 -0.00001 0.00021 0.00020 -3.13194 D19 3.13677 0.00001 -0.00005 0.00097 0.00092 3.13769 D20 0.00292 0.00002 -0.00006 0.00089 0.00082 0.00375 D21 0.00376 0.00002 -0.00000 0.00058 0.00058 0.00434 D22 -3.11599 0.00001 0.00001 -0.00089 -0.00087 -3.11686 D23 3.13757 0.00001 0.00001 0.00067 0.00068 3.13825 D24 0.01782 0.00000 0.00002 -0.00080 -0.00077 0.01705 D25 -0.00657 0.00001 -0.00003 -0.00053 -0.00056 -0.00713 D26 3.13291 0.00007 -0.00006 -0.00055 -0.00061 3.13230 D27 3.11328 0.00001 -0.00004 0.00092 0.00087 3.11415 D28 -0.03043 0.00008 -0.00007 0.00090 0.00082 -0.02960 D29 -0.03375 0.00040 -0.00079 -0.00067 -0.00146 -0.03521 D30 3.11433 -0.00042 0.00117 0.00455 0.00572 3.12005 D31 3.10998 0.00034 -0.00077 -0.00065 -0.00141 3.10856 D32 -0.02513 -0.00048 0.00120 0.00457 0.00577 -0.01936 D33 0.04092 -0.00041 0.00094 0.00015 0.00109 0.04201 D34 -3.11378 -0.00036 0.00070 -0.00032 0.00038 -3.11340 D35 -3.10723 0.00042 -0.00103 -0.00512 -0.00616 -3.11339 D36 0.02125 0.00047 -0.00128 -0.00559 -0.00687 0.01438 D37 1.78024 0.00337 0.00000 0.00000 -0.00000 1.78024 D38 -1.33194 0.00051 0.00390 -0.00076 0.00314 -1.32880 D39 -1.35496 0.00256 0.00193 0.00514 0.00707 -1.34789 D40 1.81605 -0.00030 0.00583 0.00438 0.01021 1.82626 D41 -0.02251 0.00017 -0.00050 0.00067 0.00017 -0.02235 D42 3.12371 0.00006 -0.00029 -0.00162 -0.00190 3.12181 D43 3.13156 0.00012 -0.00027 0.00112 0.00085 3.13241 D44 -0.00539 0.00001 -0.00005 -0.00117 -0.00122 -0.00662 D45 -3.12245 -0.00009 0.00028 -0.00039 -0.00011 -3.12256 D46 0.03655 -0.00002 0.00015 0.00183 0.00198 0.03853 D47 0.00613 -0.00004 0.00003 -0.00085 -0.00082 0.00531 D48 -3.11805 0.00003 -0.00009 0.00137 0.00127 -3.11678 D49 -0.00260 0.00009 -0.00008 -0.00098 -0.00106 -0.00365 D50 -3.14102 -0.00005 0.00016 -0.00098 -0.00083 3.14133 D51 3.13423 0.00020 -0.00030 0.00137 0.00108 3.13530 D52 -0.00420 0.00006 -0.00007 0.00137 0.00130 -0.00289 D53 -0.00007 0.00003 0.00002 0.00260 0.00263 0.00255 D54 3.14110 0.00002 0.00003 0.00092 0.00095 -3.14113 D55 -3.13692 -0.00008 0.00025 0.00026 0.00051 -3.13641 D56 0.00425 -0.00009 0.00025 -0.00142 -0.00117 0.00309 D57 0.00497 -0.00005 0.00003 -0.00199 -0.00196 0.00301 D58 -3.14019 -0.00005 0.00005 -0.00303 -0.00297 3.14002 D59 -3.13619 -0.00003 0.00002 -0.00027 -0.00025 -3.13644 D60 0.00183 -0.00004 0.00005 -0.00131 -0.00126 0.00057 D61 -0.00432 0.00002 -0.00005 -0.00010 -0.00015 -0.00447 D62 3.13104 0.00000 -0.00001 0.00022 0.00021 3.13124 D63 3.14082 0.00002 -0.00008 0.00093 0.00086 -3.14151 D64 -0.00701 0.00001 -0.00004 0.00125 0.00121 -0.00580 D65 -0.00137 0.00003 0.00002 0.00153 0.00154 0.00018 D66 3.12268 -0.00005 0.00014 -0.00070 -0.00055 3.12213 D67 -3.13671 0.00004 -0.00002 0.00121 0.00119 -3.13552 D68 -0.01265 -0.00003 0.00011 -0.00101 -0.00091 -0.01356 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.011466 0.001800 NO RMS Displacement 0.002370 0.001200 NO Predicted change in Energy=-3.686742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034946 0.017291 0.008112 2 6 0 0.008367 0.026054 1.437064 3 6 0 1.201547 0.071911 2.107087 4 6 0 2.428186 0.105347 1.383209 5 6 0 2.431643 0.094532 0.012892 6 6 0 1.207025 0.054811 -0.728263 7 6 0 1.170514 0.053618 -2.137185 8 6 0 -0.049937 -0.025765 -2.838947 9 6 0 -1.286584 -0.054220 -2.091417 10 6 0 -1.244158 -0.029789 -0.693393 11 1 0 -2.178449 -0.051162 -0.136010 12 6 0 -2.524702 -0.109993 -2.804325 13 6 0 -2.550255 -0.139418 -4.172748 14 6 0 -1.332236 -0.118343 -4.911510 15 6 0 -0.123569 -0.063342 -4.268552 16 1 0 0.795859 -0.066235 -4.845232 17 1 0 -1.365552 -0.151874 -5.996992 18 1 0 -3.497811 -0.183246 -4.702413 19 1 0 -3.448882 -0.130557 -2.231743 20 6 0 2.468150 0.121242 -2.895739 21 8 0 3.005565 -0.830002 -3.421516 22 1 0 2.950548 1.124655 -2.927537 23 1 0 3.376887 0.097120 -0.522684 24 1 0 3.368481 0.132493 1.926843 25 1 0 1.220517 0.077487 3.193311 26 1 0 -0.932322 -0.007194 1.981503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429635 0.000000 3 C 2.436718 1.369201 0.000000 4 C 2.822351 2.421716 1.424697 0.000000 5 C 2.467803 2.811622 2.428848 1.370364 0.000000 6 C 1.444350 2.475125 2.835406 2.439693 1.431984 7 C 2.461047 3.758537 4.244425 3.738661 2.492980 8 C 2.847424 4.276723 5.102843 4.897437 3.782287 9 C 2.445349 3.759457 4.882022 5.089008 4.274980 10 C 1.398756 2.472000 3.719476 4.220977 3.745105 11 H 2.149432 2.694937 4.058448 4.853205 4.614796 12 C 3.758309 4.942097 6.167656 6.489446 5.704726 13 C 4.881693 6.167976 7.318265 7.464144 6.511039 14 C 5.089601 6.490182 7.464379 7.335823 6.201761 15 C 4.278342 5.707841 6.513294 6.203411 4.988466 16 H 4.924648 6.332132 6.965515 6.441072 5.128645 17 H 6.153081 7.562043 8.503892 8.302167 7.113235 18 H 5.849846 7.073208 8.277582 8.499149 7.580877 19 H 4.085800 5.043535 6.363405 6.903872 6.298383 20 C 3.835186 4.983250 5.160910 4.279165 2.908983 21 O 4.661004 5.772505 5.885013 4.928856 3.602680 22 H 4.330989 5.377089 5.432745 4.460312 3.158566 23 H 3.453798 3.897766 3.412980 2.128974 1.086431 24 H 3.908723 3.397290 2.175262 1.086476 2.131271 25 H 3.424223 2.134562 1.086404 2.176168 3.403261 26 H 2.167984 1.087389 2.139024 3.415206 3.898979 6 7 8 9 10 6 C 0.000000 7 C 1.409396 0.000000 8 C 2.457933 1.410061 0.000000 9 C 2.843969 2.459889 1.445305 0.000000 10 C 2.452890 2.814629 2.455521 1.398881 0.000000 11 H 3.438520 3.902721 3.440505 2.149197 1.088132 12 C 4.273520 3.758519 2.476440 1.429785 2.470275 13 C 5.100917 4.245575 2.836113 2.436404 3.718040 14 C 4.896671 3.740349 2.438930 2.821192 4.219966 15 C 3.783925 2.496208 1.431993 2.468320 3.746813 16 H 4.139220 2.736466 2.177656 3.452565 4.626096 17 H 5.866889 4.622983 3.423448 3.907594 5.306393 18 H 6.163280 5.331957 3.922390 3.423956 4.601602 19 H 4.896149 4.624033 3.454346 2.168191 2.690257 20 C 2.508547 1.504605 2.523014 3.843924 4.319071 21 O 3.357269 2.407842 3.212830 4.559994 5.113037 22 H 3.003539 2.222677 3.214688 4.476843 4.890777 23 H 2.179990 2.734335 4.138031 4.922579 4.625938 24 H 3.424546 4.620996 5.867144 6.152309 5.307392 25 H 3.921662 5.330784 6.165456 5.850748 4.603542 26 H 3.453039 4.624847 4.900580 4.088568 2.693106 11 12 13 14 15 11 H 0.000000 12 C 2.691330 0.000000 13 C 4.054785 1.368978 0.000000 14 C 4.850360 2.421213 1.424705 0.000000 15 C 4.615255 2.812753 2.429768 1.370145 0.000000 16 H 5.569874 3.897863 3.413805 2.129764 1.085318 17 H 5.917943 3.396837 2.175211 1.086511 2.130227 18 H 4.755018 2.134256 1.086429 2.176614 3.404134 19 H 2.452020 1.087374 2.138951 3.414892 3.900104 20 C 5.407098 4.999040 5.184891 4.308558 2.938655 21 O 6.186690 5.610988 5.648752 4.641451 3.331173 22 H 5.956658 5.614080 5.779902 4.880925 3.558068 23 H 5.570750 6.330682 6.964907 6.440812 5.129373 24 H 5.920939 7.561240 8.503552 8.301972 7.114470 25 H 4.759611 7.073432 8.277959 8.499590 7.583258 26 H 2.457361 5.044838 6.364746 6.905499 6.302413 16 17 18 19 20 16 H 0.000000 17 H 2.450629 0.000000 18 H 4.297638 2.494684 0.000000 19 H 4.985206 4.303233 2.471716 0.000000 20 C 2.575311 4.938587 6.240952 5.959493 0.000000 21 O 2.737355 5.118555 6.659797 6.600354 1.212485 22 H 3.120650 5.447917 6.814846 6.558382 1.113802 23 H 5.037143 7.247122 8.050479 7.040159 2.541216 24 H 7.246991 9.234668 9.549487 7.989960 4.905917 25 H 8.051035 9.549975 9.201796 7.160850 6.215709 26 H 7.042329 7.991558 7.161526 4.909148 5.947033 21 22 23 24 25 21 O 0.000000 22 H 2.016860 0.000000 23 H 3.066050 2.649700 0.000000 24 H 5.446379 4.972329 2.449796 0.000000 25 H 6.911285 6.446266 4.296386 2.494137 0.000000 26 H 6.736214 6.360537 4.985089 4.303418 2.471915 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9617097 0.4458536 0.3083454 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.8342851752 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000404 0.000690 -0.000256 Rot= 1.000000 0.000054 -0.000061 0.000155 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.837083350 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074105 0.000007934 0.000024969 2 6 -0.000065071 0.000002876 -0.000057127 3 6 0.000116519 0.000000811 0.000010862 4 6 -0.000053445 0.000005264 0.000077261 5 6 -0.000042734 -0.000003562 -0.000060416 6 6 -0.000068822 0.002676699 0.000102446 7 6 -0.000543813 -0.003620183 -0.001427570 8 6 -0.000009806 -0.000014047 0.000094388 9 6 0.000026255 0.000033649 0.000061184 10 6 -0.000068492 -0.000000606 -0.000066731 11 1 0.000011794 -0.000009938 0.000009137 12 6 -0.000056753 -0.000025549 -0.000122728 13 6 -0.000023018 -0.000011448 0.000092669 14 6 0.000072658 0.000008294 -0.000022501 15 6 -0.000026626 -0.000009463 -0.000058544 16 1 0.000017086 0.000006109 0.000017164 17 1 -0.000011173 0.000000955 0.000007099 18 1 -0.000006217 0.000018731 -0.000000976 19 1 0.000006770 -0.000000157 0.000017899 20 6 0.002259081 0.000318439 0.004074532 21 8 -0.001638711 0.000572790 -0.002800626 22 1 0.000028139 0.000039470 0.000004685 23 1 0.000005498 0.000008351 0.000031523 24 1 0.000012470 -0.000001456 -0.000019480 25 1 -0.000027101 -0.000006321 -0.000001644 26 1 0.000011409 0.000002360 0.000012527 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074532 RMS 0.000842720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003572155 RMS 0.000397915 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 18 out of 61 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= -3.79D-06 DEPred=-3.69D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 1.0773D+00 5.9898D-02 Trust test= 1.03D+00 RLast= 2.00D-02 DXMaxT set to 6.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00874 0.01404 0.01502 0.01709 0.01796 Eigenvalues --- 0.01855 0.01914 0.01948 0.01974 0.02050 Eigenvalues --- 0.02067 0.02108 0.02153 0.02172 0.02185 Eigenvalues --- 0.02213 0.02253 0.02410 0.02492 0.02613 Eigenvalues --- 0.02781 0.04158 0.13691 0.14310 0.15121 Eigenvalues --- 0.15200 0.15605 0.15954 0.15999 0.16005 Eigenvalues --- 0.16016 0.16202 0.18134 0.20103 0.20918 Eigenvalues --- 0.21969 0.22111 0.22524 0.22848 0.23833 Eigenvalues --- 0.23935 0.24712 0.27134 0.30764 0.32518 Eigenvalues --- 0.33664 0.34998 0.35124 0.35135 0.35181 Eigenvalues --- 0.35199 0.35233 0.35271 0.35758 0.36161 Eigenvalues --- 0.36802 0.37020 0.38847 0.39101 0.40239 Eigenvalues --- 0.40628 0.41625 0.43724 0.44920 0.47185 Eigenvalues --- 0.47851 0.48875 0.49033 0.50425 0.50713 Eigenvalues --- 0.849741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.07444068D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01525 -0.01525 Iteration 1 RMS(Cart)= 0.00033479 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70162 -0.00002 -0.00001 -0.00007 -0.00008 2.70154 R2 2.72943 0.00000 -0.00000 -0.00003 -0.00004 2.72939 R3 2.64327 0.00007 0.00000 0.00020 0.00020 2.64347 R4 2.58741 0.00005 0.00001 0.00012 0.00012 2.58754 R5 2.05487 -0.00000 0.00000 -0.00001 -0.00001 2.05486 R6 2.69229 -0.00005 -0.00001 -0.00015 -0.00016 2.69213 R7 2.05301 -0.00000 -0.00000 -0.00001 -0.00001 2.05300 R8 2.58961 0.00004 0.00000 0.00010 0.00010 2.58971 R9 2.05314 0.00000 0.00000 0.00000 0.00000 2.05315 R10 2.70606 -0.00002 -0.00000 -0.00007 -0.00007 2.70598 R11 2.05306 -0.00001 -0.00000 -0.00003 -0.00003 2.05303 R12 2.66337 0.00010 -0.00000 0.00027 0.00026 2.66364 R13 2.66463 -0.00002 -0.00000 -0.00006 -0.00006 2.66457 R14 2.84329 -0.00004 -0.00002 -0.00019 -0.00021 2.84308 R15 2.73123 -0.00001 -0.00000 -0.00002 -0.00002 2.73121 R16 2.70607 0.00003 0.00000 0.00011 0.00011 2.70618 R17 2.64350 -0.00004 -0.00000 -0.00012 -0.00012 2.64338 R18 2.70190 0.00005 0.00000 0.00016 0.00016 2.70206 R19 2.05627 -0.00001 0.00000 -0.00001 -0.00001 2.05626 R20 2.58699 -0.00006 -0.00000 -0.00015 -0.00015 2.58684 R21 2.05484 0.00000 -0.00000 0.00001 0.00001 2.05484 R22 2.69230 0.00005 0.00000 0.00015 0.00015 2.69245 R23 2.05305 0.00001 0.00000 0.00001 0.00002 2.05307 R24 2.58920 -0.00003 0.00000 -0.00006 -0.00006 2.58914 R25 2.05321 -0.00001 -0.00000 -0.00002 -0.00002 2.05319 R26 2.05095 0.00001 -0.00000 0.00000 0.00000 2.05095 R27 2.29127 0.00004 0.00000 0.00004 0.00005 2.29131 R28 2.10478 0.00005 0.00000 0.00016 0.00016 2.10494 A1 2.07530 0.00001 0.00000 0.00004 0.00004 2.07534 A2 2.12666 -0.00003 0.00000 -0.00014 -0.00014 2.12652 A3 2.08122 0.00002 -0.00000 0.00010 0.00010 2.08132 A4 2.11265 0.00001 0.00000 0.00003 0.00003 2.11268 A5 2.06468 0.00001 0.00001 0.00011 0.00011 2.06479 A6 2.10585 -0.00002 -0.00001 -0.00013 -0.00014 2.10571 A7 2.09722 -0.00001 -0.00000 -0.00006 -0.00006 2.09716 A8 2.09979 -0.00002 -0.00001 -0.00015 -0.00016 2.09963 A9 2.08616 0.00004 0.00001 0.00021 0.00022 2.08639 A10 2.10605 0.00000 -0.00000 0.00001 0.00001 2.10607 A11 2.08460 0.00002 0.00001 0.00015 0.00016 2.08476 A12 2.09250 -0.00002 -0.00000 -0.00016 -0.00017 2.09233 A13 2.11252 0.00001 0.00000 0.00004 0.00005 2.11257 A14 2.08878 -0.00004 -0.00001 -0.00024 -0.00025 2.08853 A15 2.08171 0.00003 0.00001 0.00020 0.00020 2.08191 A16 2.06259 -0.00002 -0.00000 -0.00006 -0.00006 2.06253 A17 2.07986 -0.00005 0.00000 -0.00014 -0.00014 2.07973 A18 2.14073 0.00006 -0.00000 0.00020 0.00020 2.14092 A19 2.11763 -0.00000 -0.00001 -0.00005 -0.00006 2.11757 A20 2.07328 0.00002 0.00002 -0.00006 -0.00004 2.07324 A21 2.09219 -0.00001 -0.00001 0.00011 0.00010 2.09229 A22 2.07633 0.00005 0.00000 0.00018 0.00018 2.07652 A23 2.14460 -0.00005 -0.00001 -0.00018 -0.00018 2.14442 A24 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 A25 2.08358 -0.00001 -0.00000 -0.00009 -0.00009 2.08349 A26 2.07580 -0.00001 -0.00000 -0.00002 -0.00002 2.07578 A27 2.12381 0.00002 0.00000 0.00011 0.00011 2.12391 A28 2.12706 0.00000 0.00000 0.00000 0.00000 2.12707 A29 2.07834 -0.00002 -0.00001 -0.00014 -0.00015 2.07819 A30 2.07778 0.00001 0.00001 0.00013 0.00014 2.07792 A31 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A32 2.06481 -0.00002 -0.00000 -0.00014 -0.00014 2.06467 A33 2.10608 0.00002 0.00000 0.00014 0.00014 2.10623 A34 2.09676 0.00001 0.00000 0.00003 0.00003 2.09679 A35 2.09957 -0.00001 0.00000 -0.00000 -0.00000 2.09957 A36 2.08684 -0.00000 -0.00000 -0.00002 -0.00003 2.08681 A37 2.10765 -0.00001 -0.00000 -0.00002 -0.00002 2.10762 A38 2.08446 -0.00001 -0.00000 -0.00008 -0.00008 2.08438 A39 2.09106 0.00001 0.00001 0.00010 0.00011 2.09116 A40 2.11168 -0.00000 0.00000 0.00001 0.00001 2.11169 A41 2.07941 -0.00002 0.00001 -0.00011 -0.00010 2.07931 A42 2.09193 0.00002 -0.00001 0.00010 0.00009 2.09202 A43 2.17198 0.00003 0.00001 -0.00002 -0.00001 2.17198 A44 2.01353 0.00003 0.00000 0.00006 0.00007 2.01360 A45 2.09721 0.00002 -0.00001 -0.00006 -0.00007 2.09714 D1 0.00234 0.00002 0.00002 0.00001 0.00003 0.00238 D2 -3.13662 -0.00000 0.00000 0.00007 0.00007 -3.13655 D3 3.14118 0.00008 0.00000 -0.00009 -0.00008 3.14110 D4 0.00221 0.00005 -0.00001 -0.00003 -0.00004 0.00217 D5 0.00380 -0.00004 -0.00000 -0.00017 -0.00018 0.00362 D6 -3.13571 -0.00010 -0.00000 -0.00016 -0.00017 -3.13588 D7 -3.13511 -0.00010 0.00001 -0.00008 -0.00007 -3.13518 D8 0.00857 -0.00015 0.00001 -0.00007 -0.00006 0.00851 D9 -3.12825 -0.00018 0.00002 -0.00012 -0.00010 -3.12835 D10 0.00994 -0.00003 0.00002 -0.00012 -0.00010 0.00984 D11 0.01057 -0.00012 0.00001 -0.00022 -0.00021 0.01036 D12 -3.13442 0.00002 0.00001 -0.00022 -0.00021 -3.13463 D13 -0.00533 0.00001 -0.00002 0.00017 0.00015 -0.00518 D14 -3.14097 -0.00001 -0.00003 0.00007 0.00004 -3.14092 D15 3.13358 0.00004 -0.00000 0.00012 0.00011 3.13369 D16 -0.00206 0.00002 -0.00001 0.00002 0.00001 -0.00206 D17 0.00201 -0.00002 0.00000 -0.00019 -0.00019 0.00182 D18 -3.13194 -0.00001 0.00000 -0.00009 -0.00009 -3.13202 D19 3.13769 -0.00001 0.00001 -0.00010 -0.00008 3.13761 D20 0.00375 0.00001 0.00001 0.00001 0.00002 0.00377 D21 0.00434 0.00000 0.00001 0.00003 0.00004 0.00438 D22 -3.11686 0.00003 -0.00001 -0.00008 -0.00009 -3.11695 D23 3.13825 -0.00001 0.00001 -0.00008 -0.00007 3.13818 D24 0.01705 0.00001 -0.00001 -0.00018 -0.00019 0.01686 D25 -0.00713 0.00003 -0.00001 0.00016 0.00015 -0.00698 D26 3.13230 0.00009 -0.00001 0.00014 0.00013 3.13243 D27 3.11415 0.00000 0.00001 0.00025 0.00027 3.11442 D28 -0.02960 0.00006 0.00001 0.00024 0.00025 -0.02935 D29 -0.03521 0.00043 -0.00002 0.00026 0.00024 -0.03497 D30 3.12005 -0.00051 0.00009 0.00010 0.00019 3.12024 D31 3.10856 0.00037 -0.00002 0.00028 0.00026 3.10882 D32 -0.01936 -0.00056 0.00009 0.00011 0.00020 -0.01916 D33 0.04201 -0.00043 0.00002 -0.00017 -0.00015 0.04186 D34 -3.11340 -0.00037 0.00001 -0.00044 -0.00043 -3.11384 D35 -3.11339 0.00052 -0.00009 -0.00001 -0.00010 -3.11350 D36 0.01438 0.00057 -0.00010 -0.00028 -0.00038 0.01399 D37 1.78024 0.00357 -0.00000 0.00000 -0.00000 1.78024 D38 -1.32880 0.00047 0.00005 0.00041 0.00045 -1.32835 D39 -1.34789 0.00265 0.00011 -0.00016 -0.00005 -1.34794 D40 1.82626 -0.00045 0.00016 0.00025 0.00040 1.82666 D41 -0.02235 0.00015 0.00000 -0.00011 -0.00011 -0.02246 D42 3.12181 0.00009 -0.00003 0.00002 -0.00001 3.12180 D43 3.13241 0.00010 0.00001 0.00014 0.00016 3.13257 D44 -0.00662 0.00004 -0.00002 0.00027 0.00025 -0.00636 D45 -3.12256 -0.00007 -0.00000 0.00033 0.00033 -3.12224 D46 0.03853 -0.00005 0.00003 0.00000 0.00003 0.03856 D47 0.00531 -0.00002 -0.00001 0.00006 0.00005 0.00536 D48 -3.11678 -0.00000 0.00002 -0.00026 -0.00024 -3.11703 D49 -0.00365 0.00012 -0.00002 0.00031 0.00029 -0.00336 D50 3.14133 -0.00002 -0.00001 0.00031 0.00030 -3.14156 D51 3.13530 0.00018 0.00002 0.00018 0.00019 3.13550 D52 -0.00289 0.00003 0.00002 0.00018 0.00020 -0.00270 D53 0.00255 -0.00003 0.00004 -0.00044 -0.00040 0.00215 D54 -3.14113 0.00000 0.00001 -0.00005 -0.00003 -3.14116 D55 -3.13641 -0.00009 0.00001 -0.00031 -0.00030 -3.13671 D56 0.00309 -0.00005 -0.00002 0.00009 0.00007 0.00316 D57 0.00301 0.00000 -0.00003 0.00027 0.00024 0.00325 D58 3.14002 0.00003 -0.00005 0.00052 0.00048 3.14050 D59 -3.13644 -0.00004 -0.00000 -0.00014 -0.00014 -3.13658 D60 0.00057 -0.00001 -0.00002 0.00012 0.00010 0.00067 D61 -0.00447 0.00002 -0.00000 0.00008 0.00008 -0.00440 D62 3.13124 0.00001 0.00000 0.00012 0.00012 3.13137 D63 -3.14151 -0.00000 0.00001 -0.00017 -0.00016 3.14151 D64 -0.00580 -0.00002 0.00002 -0.00013 -0.00011 -0.00591 D65 0.00018 -0.00001 0.00002 -0.00024 -0.00022 -0.00004 D66 3.12213 -0.00003 -0.00001 0.00008 0.00007 3.12221 D67 -3.13552 0.00000 0.00002 -0.00028 -0.00027 -3.13578 D68 -0.01356 -0.00002 -0.00001 0.00004 0.00003 -0.01353 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-1.402957D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4296 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4443 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3988 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3692 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4247 -DE/DX = -0.0001 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3704 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.432 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4094 -DE/DX = 0.0001 ! ! R13 R(7,8) 1.4101 -DE/DX = 0.0 ! ! R14 R(7,20) 1.5046 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4453 -DE/DX = 0.0 ! ! R16 R(8,15) 1.432 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3989 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4298 -DE/DX = 0.0001 ! ! R19 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R20 R(12,13) 1.369 -DE/DX = -0.0001 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4247 -DE/DX = 0.0001 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3701 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0853 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2125 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1138 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9061 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.8487 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2449 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0461 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2974 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6564 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1619 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.3088 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5283 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.668 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.439 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8916 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0386 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.6781 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.2731 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.1778 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.1674 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.6547 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 121.3312 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.7903 -DE/DX = 0.0 ! ! A21 A(8,7,20) 119.8738 -DE/DX = 0.0 ! ! A22 A(7,8,9) 118.965 -DE/DX = 0.0 ! ! A23 A(7,8,15) 122.8768 -DE/DX = -0.0001 ! ! A24 A(9,8,15) 118.1537 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3802 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.9345 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.6851 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.8717 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0801 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0479 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.025 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3051 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6697 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1358 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.2967 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5671 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7594 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.431 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.8088 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9903 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.1417 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.8586 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.4455 -DE/DX = 0.0 ! ! A44 A(7,20,22) 115.367 -DE/DX = 0.0 ! ! A45 A(21,20,22) 120.1613 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1343 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.7152 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.9762 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) 0.1267 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 0.2175 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.6631 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) -179.6286 -DE/DX = -0.0001 ! ! D8 D(10,1,6,7) 0.4908 -DE/DX = -0.0002 ! ! D9 D(2,1,10,9) -179.2358 -DE/DX = -0.0002 ! ! D10 D(2,1,10,11) 0.5696 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.6056 -DE/DX = -0.0001 ! ! D12 D(6,1,10,11) -179.589 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.3053 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9641 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.5407 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.1181 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.115 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.4467 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.7764 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.2148 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2488 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.583 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8085 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.9767 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.4086 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.4675 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) 178.4278 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.6961 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -2.0176 -DE/DX = 0.0004 ! ! D30 D(1,6,7,20) 178.7655 -DE/DX = -0.0005 ! ! D31 D(5,6,7,8) 178.1075 -DE/DX = 0.0004 ! ! D32 D(5,6,7,20) -1.1094 -DE/DX = -0.0006 ! ! D33 D(6,7,8,9) 2.4071 -DE/DX = -0.0004 ! ! D34 D(6,7,8,15) -178.3849 -DE/DX = -0.0004 ! ! D35 D(20,7,8,9) -178.3843 -DE/DX = 0.0005 ! ! D36 D(20,7,8,15) 0.8237 -DE/DX = 0.0006 ! ! D37 D(6,7,20,21) 102.0001 -DE/DX = 0.0036 ! ! D38 D(6,7,20,22) -76.1345 -DE/DX = 0.0005 ! ! D39 D(8,7,20,21) -77.2285 -DE/DX = 0.0027 ! ! D40 D(8,7,20,22) 104.6368 -DE/DX = -0.0005 ! ! D41 D(7,8,9,10) -1.2804 -DE/DX = 0.0001 ! ! D42 D(7,8,9,12) 178.8665 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) 179.474 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) -0.3791 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -178.9097 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) 2.2074 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) 0.3044 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.5785 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.2093 -DE/DX = 0.0001 ! ! D50 D(8,9,10,11) -180.0148 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.6396 -DE/DX = 0.0002 ! ! D52 D(12,9,10,11) -0.1659 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.1464 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.9736 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.7033 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.1768 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) 0.1726 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9099 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.7047 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.0327 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.2562 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.4071 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 180.0045 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.3322 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0101 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.885 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.652 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.777 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00871543 RMS(Int)= 0.00576380 Iteration 2 RMS(Cart)= 0.00018014 RMS(Int)= 0.00576061 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00576061 Iteration 1 RMS(Cart)= 0.00372942 RMS(Int)= 0.00245833 Iteration 2 RMS(Cart)= 0.00159396 RMS(Int)= 0.00274253 Iteration 3 RMS(Cart)= 0.00068073 RMS(Int)= 0.00300878 Iteration 4 RMS(Cart)= 0.00029064 RMS(Int)= 0.00314172 Iteration 5 RMS(Cart)= 0.00012408 RMS(Int)= 0.00320147 Iteration 6 RMS(Cart)= 0.00005297 RMS(Int)= 0.00322747 Iteration 7 RMS(Cart)= 0.00002261 RMS(Int)= 0.00323867 Iteration 8 RMS(Cart)= 0.00000965 RMS(Int)= 0.00324346 Iteration 9 RMS(Cart)= 0.00000412 RMS(Int)= 0.00324551 Iteration 10 RMS(Cart)= 0.00000176 RMS(Int)= 0.00324639 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00324676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034472 0.013125 0.010694 2 6 0 0.006928 0.028509 1.439608 3 6 0 1.199222 0.077885 2.111076 4 6 0 2.426698 0.108746 1.388689 5 6 0 2.431973 0.091061 0.018399 6 6 0 1.208452 0.046742 -0.724251 7 6 0 1.173932 0.035447 -2.133372 8 6 0 -0.046477 -0.035137 -2.836177 9 6 0 -1.284026 -0.059609 -2.089996 10 6 0 -1.242997 -0.034872 -0.692051 11 1 0 -2.177868 -0.052683 -0.135530 12 6 0 -2.521671 -0.109850 -2.804317 13 6 0 -2.545956 -0.136415 -4.172730 14 6 0 -1.327092 -0.117990 -4.910286 15 6 0 -0.118907 -0.069155 -4.266003 16 1 0 0.801122 -0.074815 -4.841704 17 1 0 -1.359549 -0.148970 -5.995859 18 1 0 -3.493151 -0.175295 -4.703445 19 1 0 -3.446448 -0.127377 -2.232590 20 6 0 2.471308 0.118337 -2.890646 21 8 0 2.971545 -0.805325 -3.496804 22 1 0 2.944814 1.126234 -2.916828 23 1 0 3.378069 0.090979 -0.515645 24 1 0 3.366359 0.138930 1.933266 25 1 0 1.216522 0.088734 3.197285 26 1 0 -0.934442 -0.001815 1.983032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429597 0.000000 3 C 2.436760 1.369260 0.000000 4 C 2.822300 2.421636 1.424603 0.000000 5 C 2.467688 2.811510 2.428815 1.370415 0.000000 6 C 1.444345 2.475132 2.835513 2.439772 1.431956 7 C 2.461250 3.758740 4.244735 3.738945 2.493166 8 C 2.847305 4.276592 5.102925 4.897631 3.782491 9 C 2.445317 3.759312 4.882052 5.089113 4.275123 10 C 1.398816 2.471902 3.719498 4.220992 3.745130 11 H 2.149386 2.694621 4.058204 4.852972 4.614649 12 C 3.758399 4.942049 6.167769 6.489641 5.704970 13 C 4.881695 6.167881 7.318367 7.464367 6.511304 14 C 5.089607 6.490164 7.464593 7.336174 6.202113 15 C 4.278322 5.707834 6.513541 6.203814 4.988863 16 H 4.924603 6.332163 6.965841 6.441583 5.129112 17 H 6.153111 7.562071 8.504185 8.302628 7.113687 18 H 5.849878 7.073131 8.277690 8.499376 7.581151 19 H 4.085785 5.043326 6.363318 6.903859 6.298452 20 C 3.835071 4.983205 5.161110 4.279578 2.909438 21 O 4.691325 5.818281 5.947226 5.000042 3.667601 22 H 4.322677 5.367933 5.424568 4.454346 3.154385 23 H 3.453770 3.897628 3.412800 2.128828 1.086416 24 H 3.908677 3.397303 2.175276 1.086479 2.131216 25 H 3.424189 2.134520 1.086401 2.176223 3.403328 26 H 2.168015 1.087385 2.138988 3.415074 3.898866 6 7 8 9 10 6 C 0.000000 7 C 1.409589 0.000000 8 C 2.458003 1.410076 0.000000 9 C 2.844120 2.460178 1.445307 0.000000 10 C 2.453018 2.814941 2.455389 1.398766 0.000000 11 H 3.438552 3.903037 3.440440 2.149172 1.088125 12 C 4.273759 3.758825 2.476527 1.429875 2.470283 13 C 5.101091 4.245714 2.836200 2.436421 3.717948 14 C 4.896837 3.740310 2.439010 2.821223 4.219892 15 C 3.784088 2.496095 1.432064 2.468320 3.746717 16 H 4.139337 2.736093 2.177645 3.452531 4.625974 17 H 5.867093 4.622915 3.423552 3.907615 5.306315 18 H 6.163469 5.332106 3.922486 3.423993 4.601543 19 H 4.896273 4.624312 3.454363 2.168177 2.690170 20 C 2.508625 1.504500 2.523046 3.843857 4.318953 21 O 3.394343 2.407749 3.184034 4.543686 5.120801 22 H 2.997941 2.222531 3.209846 4.469113 4.882168 23 H 2.180071 2.734656 4.138634 4.923047 4.626144 24 H 3.424537 4.621145 5.867310 6.152409 5.307415 25 H 3.921769 5.331093 6.165482 5.850649 4.603417 26 H 3.453076 4.625084 4.900445 4.088411 2.693022 11 12 13 14 15 11 H 0.000000 12 C 2.691448 0.000000 13 C 4.054810 1.368887 0.000000 14 C 4.850400 2.421197 1.424767 0.000000 15 C 4.615236 2.812732 2.429772 1.370108 0.000000 16 H 5.569824 3.897837 3.413833 2.129756 1.085319 17 H 5.917970 3.396763 2.175205 1.086499 2.130249 18 H 4.755087 2.134185 1.086438 2.176667 3.404136 19 H 2.452047 1.087377 2.138950 3.414940 3.900088 20 C 5.406916 4.998936 5.184745 4.308438 2.938703 21 O 6.195247 5.580201 5.598851 4.576968 3.268716 22 H 5.947044 5.605625 5.772360 4.875567 3.554662 23 H 5.570777 6.331294 6.965634 6.441667 5.130270 24 H 5.920733 7.561447 8.503791 8.302330 7.114866 25 H 4.759153 7.073383 8.277926 8.499731 7.583467 26 H 2.457031 5.044767 6.364629 6.905469 6.302386 16 17 18 19 20 16 H 0.000000 17 H 2.450729 0.000000 18 H 4.297673 2.494651 0.000000 19 H 4.985187 4.303232 2.471761 0.000000 20 C 2.575549 4.938549 6.240771 5.959299 0.000000 21 O 2.655774 5.043258 6.606452 6.576357 1.212771 22 H 3.121391 5.443723 6.806862 6.548889 1.113890 23 H 5.038147 7.248127 8.051225 7.040568 2.542360 24 H 7.247505 9.235156 9.549740 7.989969 4.906288 25 H 8.051375 9.550211 9.201754 7.160554 6.215968 26 H 7.042338 7.991562 7.161429 4.908911 5.946957 21 22 23 24 25 21 O 0.000000 22 H 2.016930 0.000000 23 H 3.139416 2.650498 0.000000 24 H 5.525681 4.967482 2.449408 0.000000 25 H 6.977841 6.437839 4.296293 2.494406 0.000000 26 H 6.777238 6.350571 4.984952 4.303391 2.471691 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9617743 0.4457806 0.3080678 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.8242118640 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002829 -0.005682 -0.004475 Rot= 0.999999 -0.000621 -0.000754 -0.000599 Ang= -0.13 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) = -652.837459504 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250134 -0.000046444 0.000239845 2 6 -0.000096348 -0.000024439 -0.000044374 3 6 0.000058739 0.000021807 0.000010566 4 6 0.000020244 0.000002399 0.000081692 5 6 -0.000303532 -0.000218857 -0.000114493 6 6 -0.000761494 0.002490007 0.000219256 7 6 0.001888726 -0.002149710 0.001545267 8 6 0.000206221 -0.000933828 -0.000850796 9 6 0.000108736 0.000078606 0.000061891 10 6 -0.000016999 0.000158692 -0.000022275 11 1 -0.000000683 -0.000053965 0.000004788 12 6 -0.000038129 0.000008914 -0.000061441 13 6 -0.000024729 -0.000006662 0.000002795 14 6 -0.000073784 0.000026588 0.000178715 15 6 0.000107156 -0.000164740 -0.000411099 16 1 -0.000288795 -0.000004401 0.000159017 17 1 0.000008714 0.000021074 0.000005190 18 1 -0.000019183 0.000003126 0.000015674 19 1 0.000015964 -0.000005614 0.000020205 20 6 -0.003042511 0.001427858 -0.003731579 21 8 0.000085619 0.000126801 -0.000338567 22 1 0.001776667 -0.000819205 0.003129282 23 1 0.000126534 0.000054672 -0.000119491 24 1 0.000003860 0.000038984 -0.000000067 25 1 0.000001507 -0.000011998 -0.000005778 26 1 0.000007368 -0.000019662 0.000025777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003731579 RMS 0.000868012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003780409 RMS 0.000450057 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00870 0.01405 0.01502 0.01709 0.01796 Eigenvalues --- 0.01855 0.01914 0.01948 0.01974 0.02050 Eigenvalues --- 0.02067 0.02108 0.02153 0.02172 0.02185 Eigenvalues --- 0.02213 0.02253 0.02410 0.02492 0.02613 Eigenvalues --- 0.02782 0.04149 0.13691 0.14315 0.15123 Eigenvalues --- 0.15204 0.15606 0.15954 0.15999 0.16005 Eigenvalues --- 0.16016 0.16201 0.18160 0.20101 0.20916 Eigenvalues --- 0.21969 0.22109 0.22522 0.22848 0.23834 Eigenvalues --- 0.23936 0.24714 0.27145 0.30763 0.32518 Eigenvalues --- 0.33666 0.34998 0.35124 0.35135 0.35181 Eigenvalues --- 0.35199 0.35233 0.35271 0.35758 0.36161 Eigenvalues --- 0.36803 0.37022 0.38847 0.39101 0.40239 Eigenvalues --- 0.40629 0.41625 0.43725 0.44921 0.47183 Eigenvalues --- 0.47855 0.48876 0.49033 0.50427 0.50716 Eigenvalues --- 0.849741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.35125480D-04 EMin= 8.70025005D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02350978 RMS(Int)= 0.00128928 Iteration 2 RMS(Cart)= 0.00121836 RMS(Int)= 0.00024089 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00024089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024089 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70155 -0.00000 0.00000 -0.00043 -0.00043 2.70112 R2 2.72942 -0.00025 0.00000 -0.00092 -0.00091 2.72851 R3 2.64338 -0.00005 0.00000 0.00100 0.00097 2.64435 R4 2.58753 0.00005 0.00000 0.00054 0.00054 2.58807 R5 2.05486 0.00001 0.00000 -0.00005 -0.00005 2.05481 R6 2.69211 -0.00002 0.00000 -0.00093 -0.00094 2.69117 R7 2.05300 -0.00001 0.00000 -0.00006 -0.00006 2.05294 R8 2.58971 0.00007 0.00000 0.00074 0.00074 2.59045 R9 2.05315 0.00000 0.00000 0.00003 0.00003 2.05318 R10 2.70600 -0.00021 0.00000 -0.00037 -0.00036 2.70564 R11 2.05303 0.00017 0.00000 -0.00014 -0.00014 2.05289 R12 2.66374 0.00016 0.00000 0.00270 0.00273 2.66647 R13 2.66466 0.00056 0.00000 0.00159 0.00162 2.66628 R14 2.84309 -0.00050 0.00000 -0.00450 -0.00450 2.83859 R15 2.73123 0.00022 0.00000 0.00021 0.00021 2.73144 R16 2.70621 0.00020 0.00000 0.00043 0.00043 2.70664 R17 2.64328 0.00012 0.00000 -0.00049 -0.00052 2.64276 R18 2.70207 0.00000 0.00000 0.00082 0.00081 2.70289 R19 2.05626 0.00000 0.00000 -0.00004 -0.00004 2.05622 R20 2.58682 -0.00013 0.00000 -0.00096 -0.00097 2.58585 R21 2.05485 -0.00000 0.00000 0.00002 0.00002 2.05486 R22 2.69242 -0.00005 0.00000 0.00056 0.00055 2.69297 R23 2.05307 0.00001 0.00000 0.00007 0.00007 2.05314 R24 2.58913 0.00003 0.00000 -0.00018 -0.00018 2.58895 R25 2.05319 -0.00001 0.00000 -0.00007 -0.00007 2.05311 R26 2.05095 -0.00033 0.00000 -0.00098 -0.00098 2.04997 R27 2.29181 0.00011 0.00000 0.00082 0.00082 2.29263 R28 2.10495 -0.00006 0.00000 0.00038 0.00038 2.10533 A1 2.07536 0.00011 0.00000 0.00101 0.00102 2.07638 A2 2.12649 0.00012 0.00000 -0.00092 -0.00093 2.12556 A3 2.08133 -0.00023 0.00000 -0.00009 -0.00010 2.08123 A4 2.11269 -0.00007 0.00000 -0.00003 -0.00003 2.11266 A5 2.06479 0.00006 0.00000 0.00047 0.00047 2.06526 A6 2.10571 0.00001 0.00000 -0.00045 -0.00045 2.10526 A7 2.09715 -0.00004 0.00000 -0.00070 -0.00070 2.09645 A8 2.09963 0.00002 0.00000 -0.00033 -0.00033 2.09930 A9 2.08639 0.00002 0.00000 0.00103 0.00103 2.08742 A10 2.10606 -0.00004 0.00000 0.00028 0.00028 2.10635 A11 2.08476 0.00002 0.00000 0.00056 0.00056 2.08532 A12 2.09234 0.00002 0.00000 -0.00084 -0.00084 2.09149 A13 2.11261 0.00006 0.00000 0.00040 0.00041 2.11302 A14 2.08848 0.00001 0.00000 -0.00230 -0.00231 2.08617 A15 2.08190 -0.00007 0.00000 0.00193 0.00193 2.08383 A16 2.06247 -0.00002 0.00000 -0.00097 -0.00099 2.06149 A17 2.07992 0.00034 0.00000 -0.00016 -0.00010 2.07982 A18 2.14079 -0.00032 0.00000 0.00113 0.00109 2.14188 A19 2.11747 -0.00002 0.00000 -0.00060 -0.00083 2.11664 A20 2.07329 0.00041 0.00000 -0.00468 -0.00506 2.06823 A21 2.09235 -0.00040 0.00000 0.00584 0.00546 2.09781 A22 2.07671 -0.00046 0.00000 -0.00032 -0.00028 2.07643 A23 2.14433 0.00061 0.00000 0.00119 0.00114 2.14547 A24 2.06209 -0.00015 0.00000 -0.00095 -0.00097 2.06112 A25 2.08353 0.00026 0.00000 0.00005 0.00004 2.08357 A26 2.07581 0.00006 0.00000 0.00098 0.00100 2.07680 A27 2.12385 -0.00032 0.00000 -0.00104 -0.00104 2.12281 A28 2.12709 0.00011 0.00000 0.00063 0.00059 2.12768 A29 2.07819 -0.00006 0.00000 -0.00090 -0.00089 2.07730 A30 2.07791 -0.00005 0.00000 0.00027 0.00028 2.07820 A31 2.11231 0.00005 0.00000 -0.00031 -0.00031 2.11200 A32 2.06466 -0.00005 0.00000 -0.00069 -0.00069 2.06397 A33 2.10622 0.00000 0.00000 0.00099 0.00099 2.10721 A34 2.09678 -0.00004 0.00000 -0.00048 -0.00049 2.09629 A35 2.09958 -0.00000 0.00000 0.00023 0.00023 2.09981 A36 2.08682 0.00004 0.00000 0.00026 0.00026 2.08708 A37 2.10762 0.00013 0.00000 0.00089 0.00089 2.10851 A38 2.08438 -0.00006 0.00000 -0.00059 -0.00059 2.08379 A39 2.09117 -0.00008 0.00000 -0.00029 -0.00029 2.09087 A40 2.11175 -0.00004 0.00000 -0.00014 -0.00013 2.11163 A41 2.07929 0.00004 0.00000 -0.00073 -0.00073 2.07856 A42 2.09197 0.00000 0.00000 0.00092 0.00091 2.09288 A43 2.17160 0.00046 0.00000 0.00153 -0.00008 2.17152 A44 2.01336 -0.00022 0.00000 0.00233 0.00072 2.01407 A45 2.09677 -0.00007 0.00000 0.00146 -0.00015 2.09662 D1 0.00308 0.00003 0.00000 -0.00042 -0.00041 0.00267 D2 -3.13665 0.00001 0.00000 0.00124 0.00124 -3.13541 D3 -3.13969 0.00007 0.00000 -0.00437 -0.00434 3.13916 D4 0.00376 0.00005 0.00000 -0.00271 -0.00269 0.00108 D5 0.00250 -0.00002 0.00000 0.00065 0.00064 0.00314 D6 -3.13861 -0.00008 0.00000 0.00086 0.00087 -3.13775 D7 -3.13794 -0.00006 0.00000 0.00450 0.00447 -3.13347 D8 0.00412 -0.00012 0.00000 0.00471 0.00470 0.00882 D9 -3.13346 -0.00005 0.00000 0.00880 0.00879 -3.12466 D10 0.00899 -0.00003 0.00000 0.00291 0.00290 0.01190 D11 0.00695 -0.00001 0.00000 0.00484 0.00485 0.01181 D12 -3.13378 0.00001 0.00000 -0.00105 -0.00104 -3.13482 D13 -0.00505 -0.00001 0.00000 0.00039 0.00039 -0.00466 D14 -3.14123 -0.00002 0.00000 0.00068 0.00068 -3.14056 D15 3.13464 0.00002 0.00000 -0.00131 -0.00130 3.13334 D16 -0.00154 0.00001 0.00000 -0.00102 -0.00101 -0.00256 D17 0.00127 -0.00002 0.00000 -0.00062 -0.00063 0.00064 D18 -3.13214 -0.00002 0.00000 -0.00056 -0.00057 -3.13271 D19 3.13750 -0.00002 0.00000 -0.00092 -0.00092 3.13658 D20 0.00408 -0.00001 0.00000 -0.00086 -0.00086 0.00323 D21 0.00448 0.00003 0.00000 0.00090 0.00089 0.00537 D22 -3.11601 0.00000 0.00000 -0.00085 -0.00085 -3.11685 D23 3.13786 0.00003 0.00000 0.00084 0.00084 3.13870 D24 0.01737 0.00000 0.00000 -0.00090 -0.00090 0.01647 D25 -0.00626 -0.00001 0.00000 -0.00091 -0.00089 -0.00715 D26 3.13484 0.00005 0.00000 -0.00112 -0.00113 3.13371 D27 3.11431 0.00002 0.00000 0.00078 0.00079 3.11510 D28 -0.02778 0.00008 0.00000 0.00056 0.00056 -0.02722 D29 -0.02261 0.00021 0.00000 -0.01823 -0.01822 -0.04083 D30 3.10541 -0.00034 0.00000 0.02953 0.02938 3.13479 D31 3.11948 0.00015 0.00000 -0.01801 -0.01798 3.10150 D32 -0.03569 -0.00040 0.00000 0.02975 0.02962 -0.00607 D33 0.02950 -0.00018 0.00000 0.02183 0.02183 0.05133 D34 -3.12454 -0.00016 0.00000 0.01395 0.01396 -3.11058 D35 -3.09838 0.00037 0.00000 -0.02636 -0.02649 -3.12487 D36 0.03077 0.00039 0.00000 -0.03424 -0.03436 -0.00359 D37 1.88495 0.00052 0.00000 0.00000 0.00001 1.88496 D38 -1.31495 0.00378 0.00000 0.10577 0.10573 -1.20922 D39 -1.27001 -0.00002 0.00000 0.04700 0.04703 -1.22298 D40 1.81327 0.00324 0.00000 0.15277 0.15275 1.96602 D41 -0.01804 0.00004 0.00000 -0.01200 -0.01202 -0.03006 D42 3.12452 0.00003 0.00000 -0.00836 -0.00835 3.11617 D43 3.13542 0.00001 0.00000 -0.00451 -0.00455 3.13086 D44 -0.00522 0.00000 0.00000 -0.00087 -0.00088 -0.00610 D45 -3.12464 0.00000 0.00000 0.00838 0.00839 -3.11625 D46 0.03700 -0.00001 0.00000 0.00534 0.00534 0.04234 D47 0.00461 0.00002 0.00000 0.00057 0.00059 0.00519 D48 -3.11694 0.00000 0.00000 -0.00247 -0.00246 -3.11940 D49 0.00002 0.00005 0.00000 -0.00118 -0.00117 -0.00115 D50 3.14076 0.00003 0.00000 0.00471 0.00472 -3.13771 D51 3.14062 0.00006 0.00000 -0.00493 -0.00494 3.13568 D52 -0.00183 0.00004 0.00000 0.00096 0.00095 -0.00087 D53 0.00144 -0.00002 0.00000 0.00048 0.00048 0.00192 D54 -3.14106 -0.00000 0.00000 0.00129 0.00129 -3.13977 D55 -3.13917 -0.00003 0.00000 0.00421 0.00424 -3.13493 D56 0.00152 -0.00001 0.00000 0.00502 0.00504 0.00656 D57 0.00311 0.00001 0.00000 0.00023 0.00024 0.00335 D58 3.14081 0.00002 0.00000 0.00156 0.00156 -3.14081 D59 -3.13756 -0.00001 0.00000 -0.00060 -0.00059 -3.13814 D60 0.00015 0.00000 0.00000 0.00073 0.00073 0.00088 D61 -0.00384 0.00001 0.00000 -0.00055 -0.00056 -0.00439 D62 3.13150 0.00001 0.00000 0.00081 0.00080 3.13230 D63 -3.14157 0.00001 0.00000 -0.00187 -0.00186 3.13975 D64 -0.00623 0.00000 0.00000 -0.00051 -0.00051 -0.00673 D65 -0.00014 -0.00003 0.00000 0.00013 0.00012 -0.00001 D66 3.12126 -0.00001 0.00000 0.00318 0.00318 3.12444 D67 -3.13545 -0.00002 0.00000 -0.00123 -0.00124 -3.13669 D68 -0.01405 -0.00001 0.00000 0.00181 0.00182 -0.01223 Item Value Threshold Converged? Maximum Force 0.003713 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.180852 0.001800 NO RMS Displacement 0.023594 0.001200 NO Predicted change in Energy=-4.357103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033534 0.021510 0.005862 2 6 0 0.008413 0.026299 1.434610 3 6 0 1.201134 0.073404 2.106066 4 6 0 2.427268 0.112933 1.382800 5 6 0 2.431419 0.105214 0.012020 6 6 0 1.207828 0.063958 -0.730320 7 6 0 1.171106 0.064138 -2.140877 8 6 0 -0.050122 -0.025447 -2.841811 9 6 0 -1.286401 -0.054097 -2.093463 10 6 0 -1.243132 -0.029208 -0.695866 11 1 0 -2.176677 -0.054651 -0.137457 12 6 0 -2.526009 -0.113139 -2.804563 13 6 0 -2.553295 -0.144737 -4.172301 14 6 0 -1.335616 -0.123110 -4.912291 15 6 0 -0.126054 -0.065531 -4.271529 16 1 0 0.792453 -0.065856 -4.848707 17 1 0 -1.370552 -0.157401 -5.997649 18 1 0 -3.501461 -0.188826 -4.700948 19 1 0 -3.448835 -0.132441 -2.229731 20 6 0 2.471001 0.117554 -2.891729 21 8 0 2.948390 -0.815032 -3.503493 22 1 0 3.024329 1.081942 -2.821125 23 1 0 3.378214 0.112489 -0.520585 24 1 0 3.367781 0.141756 1.926011 25 1 0 1.218553 0.075519 3.192292 26 1 0 -0.932315 -0.011824 1.978598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429371 0.000000 3 C 2.436791 1.369546 0.000000 4 C 2.821322 2.420961 1.424107 0.000000 5 C 2.466381 2.810862 2.428918 1.370808 0.000000 6 C 1.443864 2.475264 2.836409 2.440227 1.431763 7 C 2.462004 3.759973 4.247059 3.741206 2.495003 8 C 2.848108 4.277135 5.104596 4.899382 3.784107 9 C 2.445927 3.759030 4.882635 5.089562 4.275585 10 C 1.399330 2.471512 3.719649 4.220532 3.744529 11 H 2.149280 2.693059 4.057019 4.851348 4.613291 12 C 3.758863 4.940984 6.167712 6.489998 5.705866 13 C 4.881996 6.166770 7.318552 7.465356 6.512940 14 C 5.089652 6.489367 7.465323 7.337791 6.204153 15 C 4.279276 5.708461 6.515707 6.206668 4.991854 16 H 4.925111 6.332715 6.968161 6.444863 5.132459 17 H 6.153192 7.561333 8.505118 8.304669 7.116183 18 H 5.850199 7.071815 8.277596 8.500169 7.582716 19 H 4.084833 5.040353 6.361110 6.902114 6.297564 20 C 3.831181 4.978943 5.156787 4.274754 2.904044 21 O 4.680517 5.808284 5.942169 5.000854 3.670551 22 H 4.297313 5.321786 5.349616 4.355277 3.054873 23 H 3.453324 3.896893 3.411817 2.127715 1.086343 24 H 3.907732 3.397081 2.175190 1.086496 2.131073 25 H 3.424029 2.134552 1.086368 2.176386 3.403830 26 H 2.168088 1.087357 2.138952 3.414284 3.898183 6 7 8 9 10 6 C 0.000000 7 C 1.411035 0.000000 8 C 2.459436 1.410933 0.000000 9 C 2.844868 2.460807 1.445418 0.000000 10 C 2.452972 2.815194 2.455274 1.398489 0.000000 11 H 3.438085 3.903263 3.440440 2.149082 1.088106 12 C 4.274972 3.760394 2.477719 1.430306 2.469701 13 C 5.102630 4.247525 2.837307 2.436145 3.716918 14 C 4.898263 3.741584 2.439041 2.820102 4.218485 15 C 3.786313 2.497822 1.432294 2.467895 3.746271 16 H 4.141316 2.737265 2.176969 3.451542 4.625045 17 H 5.868713 4.624261 3.423486 3.906459 5.304863 18 H 6.164997 5.333933 3.923624 3.423977 4.600675 19 H 4.896051 4.624975 3.455045 2.168139 2.688592 20 C 2.504030 1.502118 2.525668 3.845096 4.317191 21 O 3.390084 2.405909 3.170542 4.527766 5.105796 22 H 2.950837 2.221058 3.267872 4.516910 4.895162 23 H 2.181037 2.738432 4.142536 4.925478 4.626839 24 H 3.424550 4.622876 5.868743 6.152718 5.306975 25 H 3.922644 5.333393 6.166858 5.850710 4.603112 26 H 3.453142 4.626038 4.900489 4.087646 2.692521 11 12 13 14 15 11 H 0.000000 12 C 2.690523 0.000000 13 C 4.053385 1.368375 0.000000 14 C 4.848826 2.420672 1.425060 0.000000 15 C 4.614729 2.813189 2.430559 1.370011 0.000000 16 H 5.568818 3.897813 3.414348 2.129788 1.084799 17 H 5.916270 3.396003 2.175072 1.086461 2.129954 18 H 4.753789 2.133896 1.086476 2.177124 3.404845 19 H 2.449908 1.087388 2.139093 3.414953 3.900549 20 C 5.405237 5.003091 5.191552 4.316355 2.946534 21 O 6.178568 5.563290 5.582574 4.562474 3.256353 22 H 5.961912 5.677565 5.868587 4.983397 3.653120 23 H 5.570596 6.334612 6.970222 6.446920 5.136260 24 H 5.919248 7.561750 8.504742 8.303883 7.117539 25 H 4.757285 7.072455 8.277233 8.499853 7.585281 26 H 2.455191 5.042694 6.362296 6.903578 6.302145 16 17 18 19 20 16 H 0.000000 17 H 2.450926 0.000000 18 H 4.298215 2.494633 0.000000 19 H 4.985176 4.303148 2.472420 0.000000 20 C 2.584749 4.947713 6.247995 5.961979 0.000000 21 O 2.649326 5.030561 6.589887 6.558421 1.213207 22 H 3.226422 5.562487 6.909018 6.612588 1.114093 23 H 5.044859 7.254092 8.055815 7.042000 2.538776 24 H 7.250670 9.237190 9.550516 7.988218 4.900553 25 H 8.053522 9.550536 9.200634 7.157241 6.211739 26 H 7.042005 7.989604 7.158784 4.904840 5.943011 21 22 23 24 25 21 O 0.000000 22 H 2.017400 0.000000 23 H 3.153218 2.521420 0.000000 24 H 5.529091 4.851516 2.446794 0.000000 25 H 6.972729 6.358844 4.295458 2.495402 0.000000 26 H 6.764491 6.315750 4.984178 4.303159 2.471217 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9642493 0.4454603 0.3082789 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9545154590 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002294 0.007095 -0.005640 Rot= 1.000000 0.000325 -0.000554 -0.000095 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.837875854 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303824 -0.000109340 -0.000020261 2 6 0.000160547 -0.000014660 0.000118985 3 6 -0.000264479 0.000036971 -0.000035396 4 6 0.000064669 -0.000045477 -0.000142383 5 6 0.000085364 0.000016533 0.000119213 6 6 -0.000237939 0.003752490 -0.000289449 7 6 -0.000537225 -0.004320410 -0.001365413 8 6 -0.000058694 0.000000257 -0.000220388 9 6 -0.000010651 -0.000178053 -0.000197384 10 6 0.000264874 0.000037316 0.000248688 11 1 -0.000046038 0.000029255 -0.000023880 12 6 0.000167393 0.000116303 0.000417373 13 6 0.000082753 0.000027112 -0.000303408 14 6 -0.000186398 -0.000010343 0.000123774 15 6 0.000058124 0.000079642 0.000092847 16 1 -0.000034421 -0.000044957 -0.000017766 17 1 0.000026082 -0.000019295 -0.000033610 18 1 0.000027636 -0.000046986 -0.000000163 19 1 -0.000019729 -0.000024471 -0.000047430 20 6 0.003130701 -0.000459649 0.005576215 21 8 -0.002089458 0.001441399 -0.003951036 22 1 -0.000211225 -0.000240025 -0.000054115 23 1 -0.000065708 -0.000029643 0.000001572 24 1 -0.000025800 0.000007851 0.000028416 25 1 0.000057284 -0.000000857 0.000006232 26 1 -0.000033838 -0.000000962 -0.000031234 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576215 RMS 0.001127966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005043627 RMS 0.000566605 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.16D-04 DEPred=-4.36D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.0773D+00 6.1806D-01 Trust test= 9.56D-01 RLast= 2.06D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00896 0.01403 0.01502 0.01708 0.01795 Eigenvalues --- 0.01855 0.01915 0.01947 0.01975 0.02050 Eigenvalues --- 0.02067 0.02107 0.02154 0.02172 0.02186 Eigenvalues --- 0.02213 0.02253 0.02409 0.02491 0.02611 Eigenvalues --- 0.02787 0.04336 0.13682 0.14302 0.15119 Eigenvalues --- 0.15173 0.15605 0.15954 0.15999 0.16005 Eigenvalues --- 0.16016 0.16201 0.18024 0.20095 0.20921 Eigenvalues --- 0.21969 0.22112 0.22522 0.22848 0.23833 Eigenvalues --- 0.23928 0.24693 0.27127 0.30755 0.32516 Eigenvalues --- 0.33710 0.34998 0.35124 0.35135 0.35181 Eigenvalues --- 0.35200 0.35233 0.35271 0.35759 0.36170 Eigenvalues --- 0.36800 0.37012 0.38846 0.39101 0.40239 Eigenvalues --- 0.40627 0.41626 0.43718 0.44921 0.47176 Eigenvalues --- 0.47852 0.48878 0.49032 0.50439 0.50722 Eigenvalues --- 0.849741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.00403628D-06 EMin= 8.95883326D-03 Quartic linear search produced a step of -0.00877. Iteration 1 RMS(Cart)= 0.00135893 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70112 0.00000 0.00000 -0.00001 -0.00001 2.70111 R2 2.72851 0.00013 0.00001 0.00039 0.00039 2.72890 R3 2.64435 -0.00031 -0.00001 -0.00072 -0.00073 2.64362 R4 2.58807 -0.00017 -0.00000 -0.00031 -0.00032 2.58775 R5 2.05481 0.00001 0.00000 0.00004 0.00004 2.05484 R6 2.69117 0.00008 0.00001 0.00022 0.00023 2.69140 R7 2.05294 0.00001 0.00000 0.00002 0.00002 2.05295 R8 2.59045 -0.00006 -0.00001 -0.00012 -0.00013 2.59033 R9 2.05318 -0.00001 -0.00000 -0.00003 -0.00003 2.05315 R10 2.70564 0.00003 0.00000 -0.00000 -0.00000 2.70564 R11 2.05289 -0.00006 0.00000 -0.00007 -0.00006 2.05283 R12 2.66647 -0.00009 -0.00002 -0.00054 -0.00057 2.66590 R13 2.66628 0.00005 -0.00001 0.00041 0.00040 2.66668 R14 2.83859 -0.00004 0.00004 -0.00021 -0.00017 2.83843 R15 2.73144 -0.00005 -0.00000 -0.00007 -0.00007 2.73137 R16 2.70664 -0.00007 -0.00000 -0.00029 -0.00029 2.70635 R17 2.64276 0.00006 0.00000 0.00020 0.00020 2.64296 R18 2.70289 -0.00018 -0.00001 -0.00048 -0.00049 2.70240 R19 2.05622 0.00003 0.00000 0.00008 0.00008 2.05630 R20 2.58585 0.00021 0.00001 0.00044 0.00045 2.58630 R21 2.05486 -0.00001 -0.00000 -0.00001 -0.00001 2.05486 R22 2.69297 -0.00017 -0.00000 -0.00044 -0.00044 2.69253 R23 2.05314 -0.00002 -0.00000 -0.00007 -0.00007 2.05307 R24 2.58895 0.00002 0.00000 0.00008 0.00009 2.58903 R25 2.05311 0.00003 0.00000 0.00010 0.00010 2.05321 R26 2.04997 -0.00002 0.00001 -0.00006 -0.00005 2.04992 R27 2.29263 0.00006 -0.00001 0.00010 0.00009 2.29272 R28 2.10533 -0.00032 -0.00000 -0.00091 -0.00092 2.10441 A1 2.07638 0.00006 -0.00001 0.00017 0.00016 2.07654 A2 2.12556 -0.00003 0.00001 0.00008 0.00009 2.12565 A3 2.08123 -0.00003 0.00000 -0.00025 -0.00025 2.08098 A4 2.11266 -0.00001 0.00000 -0.00008 -0.00008 2.11258 A5 2.06526 -0.00004 -0.00000 -0.00023 -0.00023 2.06503 A6 2.10526 0.00005 0.00000 0.00030 0.00031 2.10557 A7 2.09645 0.00000 0.00001 -0.00000 0.00000 2.09645 A8 2.09930 0.00006 0.00000 0.00032 0.00032 2.09962 A9 2.08742 -0.00006 -0.00001 -0.00032 -0.00033 2.08709 A10 2.10635 0.00004 -0.00000 0.00013 0.00013 2.10648 A11 2.08532 -0.00006 -0.00000 -0.00027 -0.00028 2.08504 A12 2.09149 0.00002 0.00001 0.00015 0.00015 2.09165 A13 2.11302 -0.00000 -0.00000 -0.00002 -0.00002 2.11300 A14 2.08617 0.00003 0.00002 0.00036 0.00038 2.08655 A15 2.08383 -0.00003 -0.00002 -0.00035 -0.00037 2.08346 A16 2.06149 -0.00009 0.00001 -0.00021 -0.00020 2.06129 A17 2.07982 0.00006 0.00000 0.00042 0.00042 2.08024 A18 2.14188 0.00003 -0.00001 -0.00022 -0.00023 2.14165 A19 2.11664 -0.00002 0.00001 -0.00019 -0.00018 2.11646 A20 2.06823 0.00032 0.00004 0.00161 0.00165 2.06989 A21 2.09781 -0.00026 -0.00005 -0.00154 -0.00159 2.09622 A22 2.07643 -0.00007 0.00000 -0.00034 -0.00033 2.07610 A23 2.14547 0.00006 -0.00001 0.00036 0.00035 2.14582 A24 2.06112 0.00001 0.00001 -0.00001 -0.00000 2.06111 A25 2.08357 0.00007 -0.00000 0.00032 0.00031 2.08388 A26 2.07680 0.00002 -0.00001 0.00016 0.00015 2.07696 A27 2.12281 -0.00010 0.00001 -0.00047 -0.00046 2.12234 A28 2.12768 0.00001 -0.00001 -0.00003 -0.00003 2.12765 A29 2.07730 0.00004 0.00001 0.00034 0.00035 2.07765 A30 2.07820 -0.00005 -0.00000 -0.00032 -0.00032 2.07788 A31 2.11200 -0.00002 0.00000 -0.00010 -0.00010 2.11190 A32 2.06397 0.00006 0.00001 0.00038 0.00038 2.06436 A33 2.10721 -0.00004 -0.00001 -0.00028 -0.00028 2.10693 A34 2.09629 -0.00002 0.00000 -0.00010 -0.00010 2.09619 A35 2.09981 0.00003 -0.00000 0.00011 0.00011 2.09992 A36 2.08708 -0.00000 -0.00000 -0.00001 -0.00001 2.08707 A37 2.10851 0.00001 -0.00001 0.00015 0.00014 2.10865 A38 2.08379 0.00002 0.00001 0.00017 0.00017 2.08396 A39 2.09087 -0.00003 0.00000 -0.00032 -0.00031 2.09056 A40 2.11163 -0.00001 0.00000 -0.00009 -0.00009 2.11153 A41 2.07856 0.00004 0.00001 0.00025 0.00026 2.07882 A42 2.09288 -0.00003 -0.00001 -0.00018 -0.00019 2.09268 A43 2.17152 0.00042 0.00000 0.00152 0.00154 2.17306 A44 2.01407 -0.00015 -0.00001 -0.00105 -0.00105 2.01303 A45 2.09662 -0.00009 0.00000 -0.00043 -0.00042 2.09620 D1 0.00267 0.00002 0.00000 -0.00065 -0.00064 0.00203 D2 -3.13541 -0.00002 -0.00001 -0.00061 -0.00062 -3.13603 D3 3.13916 0.00011 0.00004 -0.00002 0.00002 3.13917 D4 0.00108 0.00007 0.00002 0.00002 0.00004 0.00112 D5 0.00314 -0.00003 -0.00001 0.00113 0.00113 0.00427 D6 -3.13775 -0.00013 -0.00001 0.00046 0.00046 -3.13729 D7 -3.13347 -0.00011 -0.00004 0.00052 0.00048 -3.13299 D8 0.00882 -0.00021 -0.00004 -0.00015 -0.00019 0.00864 D9 -3.12466 -0.00022 -0.00008 0.00081 0.00073 -3.12393 D10 0.01190 -0.00003 -0.00003 0.00033 0.00030 0.01220 D11 0.01181 -0.00013 -0.00004 0.00144 0.00140 0.01320 D12 -3.13482 0.00006 0.00001 0.00096 0.00097 -3.13386 D13 -0.00466 -0.00001 -0.00000 -0.00044 -0.00044 -0.00510 D14 -3.14056 -0.00001 -0.00001 0.00032 0.00031 -3.14024 D15 3.13334 0.00003 0.00001 -0.00047 -0.00046 3.13288 D16 -0.00256 0.00003 0.00001 0.00028 0.00029 -0.00227 D17 0.00064 -0.00000 0.00001 0.00103 0.00104 0.00168 D18 -3.13271 0.00001 0.00000 0.00043 0.00043 -3.13228 D19 3.13658 0.00000 0.00001 0.00029 0.00029 3.13687 D20 0.00323 0.00001 0.00001 -0.00032 -0.00031 0.00291 D21 0.00537 0.00000 -0.00001 -0.00051 -0.00052 0.00486 D22 -3.11685 0.00005 0.00001 0.00005 0.00006 -3.11680 D23 3.13870 -0.00001 -0.00001 0.00010 0.00009 3.13879 D24 0.01647 0.00004 0.00001 0.00065 0.00066 0.01713 D25 -0.00715 0.00001 0.00001 -0.00057 -0.00056 -0.00772 D26 3.13371 0.00012 0.00001 0.00013 0.00014 3.13385 D27 3.11510 -0.00003 -0.00001 -0.00112 -0.00113 3.11397 D28 -0.02722 0.00007 -0.00000 -0.00042 -0.00043 -0.02765 D29 -0.04083 0.00057 0.00016 -0.00130 -0.00114 -0.04197 D30 3.13479 -0.00065 -0.00026 0.00296 0.00270 3.13749 D31 3.10150 0.00047 0.00016 -0.00200 -0.00185 3.09965 D32 -0.00607 -0.00075 -0.00026 0.00225 0.00200 -0.00407 D33 0.05133 -0.00058 -0.00019 0.00145 0.00126 0.05259 D34 -3.11058 -0.00048 -0.00012 0.00219 0.00206 -3.10852 D35 -3.12487 0.00067 0.00023 -0.00281 -0.00258 -3.12744 D36 -0.00359 0.00078 0.00030 -0.00208 -0.00178 -0.00536 D37 1.88496 0.00504 -0.00000 0.00000 -0.00000 1.88496 D38 -1.20922 0.00054 -0.00093 -0.00089 -0.00182 -1.21104 D39 -1.22298 0.00383 -0.00041 0.00418 0.00377 -1.21922 D40 1.96602 -0.00067 -0.00134 0.00329 0.00195 1.96797 D41 -0.03006 0.00023 0.00011 -0.00019 -0.00008 -0.03014 D42 3.11617 0.00013 0.00007 -0.00052 -0.00045 3.11572 D43 3.13086 0.00013 0.00004 -0.00089 -0.00085 3.13001 D44 -0.00610 0.00003 0.00001 -0.00122 -0.00121 -0.00731 D45 -3.11625 -0.00014 -0.00007 -0.00057 -0.00064 -3.11690 D46 0.04234 -0.00006 -0.00005 0.00102 0.00098 0.04331 D47 0.00519 -0.00004 -0.00001 0.00015 0.00015 0.00534 D48 -3.11940 0.00004 0.00002 0.00174 0.00177 -3.11763 D49 -0.00115 0.00013 0.00001 -0.00126 -0.00125 -0.00241 D50 -3.13771 -0.00006 -0.00004 -0.00078 -0.00083 -3.13853 D51 3.13568 0.00023 0.00004 -0.00092 -0.00088 3.13480 D52 -0.00087 0.00003 -0.00001 -0.00044 -0.00045 -0.00133 D53 0.00192 0.00000 -0.00000 0.00145 0.00145 0.00337 D54 -3.13977 0.00000 -0.00001 -0.00005 -0.00006 -3.13983 D55 -3.13493 -0.00010 -0.00004 0.00111 0.00108 -3.13386 D56 0.00656 -0.00010 -0.00004 -0.00039 -0.00043 0.00613 D57 0.00335 -0.00003 -0.00000 -0.00058 -0.00058 0.00277 D58 -3.14081 -0.00003 -0.00001 -0.00149 -0.00150 3.14087 D59 -3.13814 -0.00003 0.00001 0.00095 0.00096 -3.13718 D60 0.00088 -0.00003 -0.00001 0.00004 0.00004 0.00092 D61 -0.00439 0.00002 0.00000 -0.00053 -0.00053 -0.00492 D62 3.13230 -0.00001 -0.00001 -0.00101 -0.00102 3.13128 D63 3.13975 0.00003 0.00002 0.00037 0.00039 3.14014 D64 -0.00673 -0.00001 0.00000 -0.00011 -0.00011 -0.00684 D65 -0.00001 0.00002 -0.00000 0.00073 0.00073 0.00072 D66 3.12444 -0.00006 -0.00003 -0.00087 -0.00089 3.12355 D67 -3.13669 0.00005 0.00001 0.00122 0.00123 -3.13546 D68 -0.01223 -0.00003 -0.00002 -0.00038 -0.00040 -0.01263 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005744 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy=-2.507591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033745 0.022120 0.006172 2 6 0 0.008044 0.026124 1.434922 3 6 0 1.200606 0.072630 2.106362 4 6 0 2.426897 0.111777 1.383105 5 6 0 2.431251 0.105504 0.012385 6 6 0 1.207739 0.065543 -0.730155 7 6 0 1.171532 0.067076 -2.140425 8 6 0 -0.049631 -0.023492 -2.841772 9 6 0 -1.285801 -0.052929 -2.093349 10 6 0 -1.242880 -0.027945 -0.695635 11 1 0 -2.176783 -0.053221 -0.137738 12 6 0 -2.525322 -0.112380 -2.804045 13 6 0 -2.552719 -0.145350 -4.171985 14 6 0 -1.335236 -0.124031 -4.911858 15 6 0 -0.125597 -0.064777 -4.271298 16 1 0 0.792733 -0.066215 -4.848707 17 1 0 -1.369921 -0.160367 -5.997210 18 1 0 -3.500797 -0.191153 -4.700570 19 1 0 -3.448220 -0.132340 -2.229358 20 6 0 2.470509 0.117885 -2.892870 21 8 0 2.946263 -0.814352 -3.506533 22 1 0 3.024360 1.081468 -2.823011 23 1 0 3.377904 0.112400 -0.520407 24 1 0 3.367242 0.139716 1.926624 25 1 0 1.218349 0.073874 3.192594 26 1 0 -0.932893 -0.012143 1.978577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429367 0.000000 3 C 2.436590 1.369379 0.000000 4 C 2.821124 2.420924 1.424227 0.000000 5 C 2.466413 2.811022 2.429055 1.370741 0.000000 6 C 1.444073 2.475557 2.836535 2.440155 1.431762 7 C 2.462233 3.760119 4.246891 3.740750 2.494586 8 C 2.848354 4.277371 5.104544 4.899090 3.783864 9 C 2.445663 3.758854 4.882168 5.088909 4.275008 10 C 1.398945 2.471237 3.719130 4.219947 3.744107 11 H 2.149186 2.693145 4.056918 4.851192 4.613210 12 C 3.758107 4.940240 6.166756 6.488987 5.705030 13 C 4.881626 6.166387 7.317965 7.464699 6.512437 14 C 5.089426 6.489112 7.464891 7.337290 6.203812 15 C 4.279339 5.708509 6.515539 6.206342 4.991634 16 H 4.925517 6.333108 6.968402 6.444972 5.132684 17 H 6.152989 7.561095 8.504692 8.304153 7.115816 18 H 5.849732 7.071312 8.276902 8.499438 7.582160 19 H 4.084127 5.039626 6.360194 6.901195 6.296837 20 C 3.832088 4.980154 5.158199 4.276202 2.905546 21 O 4.681797 5.810121 5.944632 5.003600 3.673439 22 H 4.298662 5.323712 5.351874 4.357600 3.056756 23 H 3.453228 3.897013 3.412056 2.127856 1.086309 24 H 3.907516 3.396893 2.175113 1.086481 2.131094 25 H 3.423989 2.134602 1.086377 2.176298 3.403800 26 H 2.167954 1.087377 2.139003 3.414401 3.898360 6 7 8 9 10 6 C 0.000000 7 C 1.410736 0.000000 8 C 2.459234 1.411145 0.000000 9 C 2.844306 2.460712 1.445379 0.000000 10 C 2.452645 2.815285 2.455558 1.398595 0.000000 11 H 3.438031 3.903389 3.440561 2.149014 1.088147 12 C 4.274158 3.760229 2.477573 1.430047 2.469247 13 C 5.102129 4.247635 2.837211 2.436053 3.716783 14 C 4.897887 3.741824 2.438882 2.819840 4.218329 15 C 3.786088 2.498109 1.432138 2.467728 3.746338 16 H 4.141504 2.737890 2.176968 3.451446 4.625277 17 H 5.868325 4.624446 3.423257 3.906246 5.304750 18 H 6.164447 5.334012 3.923492 3.423875 4.600471 19 H 4.895378 4.624909 3.455040 2.168146 2.688258 20 C 2.504927 1.502030 2.524619 3.844252 4.317217 21 O 3.391895 2.406831 3.169030 4.526282 5.105732 22 H 2.951654 2.219884 3.266605 4.516276 4.895494 23 H 2.180781 2.737626 4.141884 4.924595 4.626235 24 H 3.424534 4.622479 5.868498 6.152082 5.306372 25 H 3.922772 5.333229 6.166914 5.850473 4.602862 26 H 3.453342 4.626128 4.900617 4.087394 2.692165 11 12 13 14 15 11 H 0.000000 12 C 2.689642 0.000000 13 C 4.052773 1.368612 0.000000 14 C 4.848241 2.420602 1.424827 0.000000 15 C 4.614523 2.813144 2.430489 1.370057 0.000000 16 H 5.568790 3.897725 3.414127 2.129691 1.084773 17 H 5.915735 3.396109 2.175014 1.086514 2.129848 18 H 4.753049 2.134143 1.086440 2.176879 3.404736 19 H 2.449017 1.087384 2.139133 3.414759 3.900501 20 C 5.405307 5.001923 5.190207 4.314919 2.945029 21 O 6.178487 5.560980 5.579354 4.558807 3.253160 22 H 5.962390 5.676671 5.867591 4.982227 3.651526 23 H 5.570316 6.333531 6.969416 6.446273 5.135669 24 H 5.919040 7.560761 8.504131 8.303476 7.117302 25 H 4.757540 7.071736 8.276837 8.499536 7.585189 26 H 2.455146 5.041761 6.361682 6.903079 6.302019 16 17 18 19 20 16 H 0.000000 17 H 2.450509 0.000000 18 H 4.297901 2.494566 0.000000 19 H 4.985082 4.303118 2.472471 0.000000 20 C 2.583432 4.946034 6.246581 5.961058 0.000000 21 O 2.645531 5.025994 6.586250 6.556351 1.213256 22 H 3.225024 5.561240 6.908145 6.612113 1.113608 23 H 5.044720 7.253387 8.054964 7.041050 2.540074 24 H 7.250905 9.236770 9.549825 7.987286 4.902258 25 H 8.053775 9.550210 9.200143 7.156602 6.213107 26 H 7.042196 7.989127 7.158016 4.903880 5.943992 21 22 23 24 25 21 O 0.000000 22 H 2.016788 0.000000 23 H 3.156284 2.523108 0.000000 24 H 5.532329 4.854225 2.447207 0.000000 25 H 6.975165 6.361165 4.295525 2.494946 0.000000 26 H 6.765931 6.317522 4.984316 4.303129 2.471655 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9642919 0.4455108 0.3083091 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9878486170 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000075 0.000430 -0.000066 Rot= 1.000000 -0.000054 -0.000031 -0.000015 Ang= -0.01 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) = -652.837878447 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075277 0.000032021 -0.000058818 2 6 0.000072776 -0.000008691 0.000084765 3 6 -0.000106039 -0.000021451 0.000006104 4 6 0.000048170 0.000019255 -0.000090080 5 6 0.000068882 -0.000014890 0.000109571 6 6 -0.000171741 0.003741857 -0.000081203 7 6 -0.000756817 -0.004817558 -0.001739891 8 6 -0.000081226 -0.000005635 -0.000045915 9 6 -0.000022909 -0.000013901 -0.000135926 10 6 0.000079919 -0.000011884 0.000114032 11 1 -0.000011261 0.000004211 -0.000018056 12 6 0.000048385 0.000016817 0.000117866 13 6 0.000032392 0.000002694 -0.000098822 14 6 -0.000101542 -0.000008256 0.000014661 15 6 0.000048975 0.000003096 0.000060963 16 1 -0.000030132 0.000003726 -0.000010707 17 1 0.000004126 0.000007257 -0.000002215 18 1 -0.000001627 -0.000014720 0.000002337 19 1 -0.000005994 0.000002703 -0.000023793 20 6 0.003231280 -0.000299923 0.005585263 21 8 -0.002273042 0.001390029 -0.003800332 22 1 0.000010850 -0.000013750 -0.000007648 23 1 -0.000020537 -0.000000874 0.000017856 24 1 -0.000005889 -0.000002479 0.000018153 25 1 0.000029292 0.000009747 0.000000972 26 1 -0.000011015 0.000000595 -0.000019138 ------------------------------------------------------------------- Cartesian Forces: Max 0.005585263 RMS 0.001156216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005028328 RMS 0.000559758 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 19 out of 61 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= -2.59D-06 DEPred=-2.51D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.98D-03 DXNew= 1.0773D+00 2.9930D-02 Trust test= 1.03D+00 RLast= 9.98D-03 DXMaxT set to 6.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00890 0.01420 0.01491 0.01708 0.01796 Eigenvalues --- 0.01855 0.01916 0.01962 0.01975 0.02054 Eigenvalues --- 0.02069 0.02110 0.02154 0.02171 0.02184 Eigenvalues --- 0.02213 0.02251 0.02418 0.02492 0.02578 Eigenvalues --- 0.02788 0.04385 0.13740 0.13889 0.15012 Eigenvalues --- 0.15389 0.15691 0.15882 0.15998 0.16006 Eigenvalues --- 0.16018 0.16181 0.18339 0.20120 0.20983 Eigenvalues --- 0.22002 0.22116 0.22460 0.22833 0.23851 Eigenvalues --- 0.23873 0.24698 0.27212 0.30469 0.32193 Eigenvalues --- 0.32980 0.34997 0.35125 0.35134 0.35181 Eigenvalues --- 0.35188 0.35233 0.35265 0.35753 0.36008 Eigenvalues --- 0.36793 0.36879 0.38846 0.38983 0.40316 Eigenvalues --- 0.40633 0.41645 0.43668 0.44882 0.47100 Eigenvalues --- 0.47814 0.49024 0.49155 0.50317 0.50579 Eigenvalues --- 0.851301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.26344866D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03546 -0.03546 Iteration 1 RMS(Cart)= 0.00028205 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70111 0.00005 -0.00000 0.00016 0.00016 2.70127 R2 2.72890 0.00002 0.00001 0.00008 0.00009 2.72899 R3 2.64362 -0.00006 -0.00003 -0.00019 -0.00022 2.64341 R4 2.58775 -0.00005 -0.00001 -0.00013 -0.00014 2.58761 R5 2.05484 0.00000 0.00000 0.00000 0.00000 2.05485 R6 2.69140 0.00004 0.00001 0.00011 0.00012 2.69152 R7 2.05295 0.00000 0.00000 0.00000 0.00001 2.05296 R8 2.59033 -0.00005 -0.00000 -0.00012 -0.00013 2.59020 R9 2.05315 0.00000 -0.00000 0.00001 0.00001 2.05316 R10 2.70564 0.00009 -0.00000 0.00024 0.00024 2.70588 R11 2.05283 -0.00003 -0.00000 -0.00007 -0.00007 2.05276 R12 2.66590 0.00001 -0.00002 0.00000 -0.00002 2.66589 R13 2.66668 0.00010 0.00001 0.00024 0.00026 2.66694 R14 2.83843 -0.00002 -0.00001 -0.00008 -0.00008 2.83834 R15 2.73137 -0.00003 -0.00000 -0.00010 -0.00011 2.73127 R16 2.70635 -0.00001 -0.00001 -0.00007 -0.00008 2.70627 R17 2.64296 0.00007 0.00001 0.00019 0.00020 2.64316 R18 2.70240 -0.00004 -0.00002 -0.00013 -0.00015 2.70225 R19 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R20 2.58630 0.00005 0.00002 0.00014 0.00015 2.58645 R21 2.05486 -0.00001 -0.00000 -0.00002 -0.00002 2.05483 R22 2.69253 -0.00007 -0.00002 -0.00019 -0.00021 2.69233 R23 2.05307 0.00000 -0.00000 0.00000 -0.00000 2.05307 R24 2.58903 0.00005 0.00000 0.00012 0.00013 2.58916 R25 2.05321 0.00000 0.00000 0.00001 0.00001 2.05323 R26 2.04992 -0.00002 -0.00000 -0.00005 -0.00005 2.04987 R27 2.29272 -0.00004 0.00000 -0.00003 -0.00003 2.29269 R28 2.10441 -0.00001 -0.00003 -0.00002 -0.00005 2.10436 A1 2.07654 0.00000 0.00001 0.00002 0.00003 2.07657 A2 2.12565 -0.00001 0.00000 -0.00001 -0.00001 2.12564 A3 2.08098 0.00000 -0.00001 -0.00001 -0.00002 2.08097 A4 2.11258 0.00001 -0.00000 0.00004 0.00004 2.11263 A5 2.06503 -0.00003 -0.00001 -0.00019 -0.00020 2.06483 A6 2.10557 0.00002 0.00001 0.00015 0.00016 2.10573 A7 2.09645 -0.00000 0.00000 -0.00003 -0.00003 2.09642 A8 2.09962 0.00003 0.00001 0.00022 0.00023 2.09985 A9 2.08709 -0.00003 -0.00001 -0.00019 -0.00020 2.08689 A10 2.10648 0.00001 0.00000 0.00003 0.00003 2.10651 A11 2.08504 -0.00002 -0.00001 -0.00015 -0.00016 2.08488 A12 2.09165 0.00001 0.00001 0.00012 0.00013 2.09177 A13 2.11300 0.00001 -0.00000 0.00007 0.00007 2.11307 A14 2.08655 -0.00001 0.00001 -0.00006 -0.00004 2.08651 A15 2.08346 -0.00000 -0.00001 -0.00001 -0.00002 2.08344 A16 2.06129 -0.00004 -0.00001 -0.00014 -0.00015 2.06114 A17 2.08024 -0.00001 0.00002 -0.00000 0.00001 2.08026 A18 2.14165 0.00005 -0.00001 0.00014 0.00013 2.14178 A19 2.11646 0.00003 -0.00001 0.00000 -0.00000 2.11645 A20 2.06989 -0.00003 0.00006 -0.00016 -0.00011 2.06978 A21 2.09622 0.00004 -0.00006 0.00016 0.00010 2.09632 A22 2.07610 -0.00003 -0.00001 -0.00005 -0.00006 2.07603 A23 2.14582 0.00006 0.00001 0.00013 0.00014 2.14595 A24 2.06111 -0.00003 -0.00000 -0.00008 -0.00008 2.06104 A25 2.08388 -0.00000 0.00001 -0.00001 0.00000 2.08388 A26 2.07696 0.00003 0.00001 0.00009 0.00010 2.07706 A27 2.12234 -0.00002 -0.00002 -0.00009 -0.00010 2.12224 A28 2.12765 0.00003 -0.00000 0.00007 0.00007 2.12772 A29 2.07765 0.00001 0.00001 0.00015 0.00016 2.07781 A30 2.07788 -0.00004 -0.00001 -0.00022 -0.00023 2.07765 A31 2.11190 0.00000 -0.00000 0.00000 -0.00000 2.11190 A32 2.06436 0.00002 0.00001 0.00018 0.00019 2.06455 A33 2.10693 -0.00003 -0.00001 -0.00018 -0.00019 2.10674 A34 2.09619 -0.00002 -0.00000 -0.00007 -0.00007 2.09612 A35 2.09992 0.00001 0.00000 0.00000 0.00001 2.09992 A36 2.08707 0.00001 -0.00000 0.00007 0.00007 2.08714 A37 2.10865 0.00000 0.00000 0.00003 0.00003 2.10868 A38 2.08396 0.00000 0.00001 0.00004 0.00004 2.08401 A39 2.09056 -0.00001 -0.00001 -0.00006 -0.00007 2.09048 A40 2.11153 0.00001 -0.00000 0.00002 0.00002 2.11156 A41 2.07882 0.00002 0.00001 0.00009 0.00010 2.07892 A42 2.09268 -0.00003 -0.00001 -0.00012 -0.00013 2.09256 A43 2.17306 0.00006 0.00005 -0.00005 0.00001 2.17307 A44 2.01303 0.00008 -0.00004 0.00011 0.00008 2.01311 A45 2.09620 0.00004 -0.00001 -0.00007 -0.00009 2.09612 D1 0.00203 0.00004 -0.00002 0.00018 0.00015 0.00218 D2 -3.13603 -0.00000 -0.00002 0.00006 0.00004 -3.13599 D3 3.13917 0.00011 0.00000 -0.00018 -0.00018 3.13899 D4 0.00112 0.00007 0.00000 -0.00029 -0.00029 0.00082 D5 0.00427 -0.00005 0.00004 -0.00005 -0.00001 0.00427 D6 -3.13729 -0.00013 0.00002 0.00003 0.00004 -3.13725 D7 -3.13299 -0.00013 0.00002 0.00030 0.00032 -3.13267 D8 0.00864 -0.00020 -0.00001 0.00038 0.00037 0.00901 D9 -3.12393 -0.00024 0.00003 0.00009 0.00011 -3.12382 D10 0.01220 -0.00004 0.00001 0.00021 0.00022 0.01242 D11 0.01320 -0.00017 0.00005 -0.00027 -0.00022 0.01298 D12 -3.13386 0.00004 0.00003 -0.00015 -0.00011 -3.13397 D13 -0.00510 0.00000 -0.00002 -0.00008 -0.00010 -0.00520 D14 -3.14024 -0.00002 0.00001 -0.00022 -0.00021 -3.14045 D15 3.13288 0.00005 -0.00002 0.00003 0.00001 3.13289 D16 -0.00227 0.00002 0.00001 -0.00011 -0.00010 -0.00236 D17 0.00168 -0.00003 0.00004 -0.00014 -0.00011 0.00157 D18 -3.13228 -0.00001 0.00002 0.00004 0.00005 -3.13222 D19 3.13687 -0.00000 0.00001 -0.00001 0.00000 3.13687 D20 0.00291 0.00002 -0.00001 0.00018 0.00016 0.00308 D21 0.00486 0.00001 -0.00002 0.00028 0.00026 0.00512 D22 -3.11680 0.00005 0.00000 0.00016 0.00016 -3.11664 D23 3.13879 -0.00001 0.00000 0.00009 0.00010 3.13888 D24 0.01713 0.00002 0.00002 -0.00003 -0.00001 0.01713 D25 -0.00772 0.00003 -0.00002 -0.00018 -0.00020 -0.00791 D26 3.13385 0.00011 0.00000 -0.00025 -0.00025 3.13360 D27 3.11397 -0.00001 -0.00004 -0.00006 -0.00010 3.11388 D28 -0.02765 0.00007 -0.00002 -0.00013 -0.00015 -0.02780 D29 -0.04197 0.00059 -0.00004 -0.00020 -0.00025 -0.04222 D30 3.13749 -0.00072 0.00010 -0.00016 -0.00006 3.13743 D31 3.09965 0.00051 -0.00007 -0.00013 -0.00019 3.09946 D32 -0.00407 -0.00080 0.00007 -0.00008 -0.00001 -0.00408 D33 0.05259 -0.00060 0.00004 -0.00007 -0.00003 0.05256 D34 -3.10852 -0.00052 0.00007 -0.00012 -0.00004 -3.10856 D35 -3.12744 0.00073 -0.00009 -0.00013 -0.00022 -3.12766 D36 -0.00536 0.00081 -0.00006 -0.00017 -0.00024 -0.00560 D37 1.88496 0.00503 -0.00000 0.00000 0.00000 1.88496 D38 -1.21104 0.00065 -0.00006 0.00015 0.00008 -1.21096 D39 -1.21922 0.00374 0.00013 0.00006 0.00019 -1.21903 D40 1.96797 -0.00064 0.00007 0.00020 0.00027 1.96824 D41 -0.03014 0.00022 -0.00000 0.00018 0.00018 -0.02996 D42 3.11572 0.00013 -0.00002 0.00013 0.00011 3.11583 D43 3.13001 0.00014 -0.00003 0.00022 0.00019 3.13020 D44 -0.00731 0.00006 -0.00004 0.00016 0.00012 -0.00719 D45 -3.11690 -0.00012 -0.00002 -0.00023 -0.00025 -3.11715 D46 0.04331 -0.00008 0.00003 -0.00023 -0.00020 0.04312 D47 0.00534 -0.00004 0.00001 -0.00027 -0.00026 0.00508 D48 -3.11763 0.00000 0.00006 -0.00027 -0.00021 -3.11784 D49 -0.00241 0.00016 -0.00004 -0.00001 -0.00005 -0.00246 D50 -3.13853 -0.00005 -0.00003 -0.00013 -0.00016 -3.13870 D51 3.13480 0.00025 -0.00003 0.00005 0.00002 3.13482 D52 -0.00133 0.00004 -0.00002 -0.00007 -0.00009 -0.00142 D53 0.00337 -0.00003 0.00005 0.00012 0.00018 0.00354 D54 -3.13983 0.00001 -0.00000 -0.00006 -0.00006 -3.13989 D55 -3.13386 -0.00012 0.00004 0.00007 0.00010 -3.13375 D56 0.00613 -0.00008 -0.00002 -0.00012 -0.00013 0.00600 D57 0.00277 -0.00001 -0.00002 -0.00031 -0.00034 0.00243 D58 3.14087 0.00001 -0.00005 -0.00034 -0.00039 3.14048 D59 -3.13718 -0.00005 0.00003 -0.00013 -0.00009 -3.13728 D60 0.00092 -0.00003 0.00000 -0.00015 -0.00015 0.00077 D61 -0.00492 0.00003 -0.00002 0.00021 0.00019 -0.00473 D62 3.13128 0.00001 -0.00004 0.00029 0.00026 3.13154 D63 3.14014 0.00001 0.00001 0.00023 0.00025 3.14039 D64 -0.00684 -0.00001 -0.00000 0.00031 0.00031 -0.00653 D65 0.00072 -0.00000 0.00003 0.00009 0.00011 0.00083 D66 3.12355 -0.00004 -0.00003 0.00009 0.00006 3.12361 D67 -3.13546 0.00002 0.00004 0.00001 0.00005 -3.13541 D68 -0.01263 -0.00002 -0.00001 0.00001 -0.00000 -0.01264 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-1.415258D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4294 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4441 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3989 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3694 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4242 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3707 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4318 -DE/DX = 0.0001 ! ! R11 R(5,23) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4107 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4111 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.502 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4454 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4321 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3986 -DE/DX = 0.0001 ! ! R18 R(9,12) 1.43 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3686 -DE/DX = 0.0001 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4248 -DE/DX = -0.0001 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3701 -DE/DX = 0.0001 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0848 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2133 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1136 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9769 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.791 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0422 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.3175 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.64 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1178 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.2996 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5816 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6921 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4639 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8425 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.066 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.5506 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.3737 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.1032 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.1892 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.7075 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.264 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.5958 -DE/DX = 0.0 ! ! A21 A(8,7,20) 120.1046 -DE/DX = 0.0 ! ! A22 A(7,8,9) 118.9515 -DE/DX = 0.0 ! ! A23 A(7,8,15) 122.9462 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 118.0932 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3976 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.0008 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.6012 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.9053 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0404 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0535 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.003 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.279 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.718 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1027 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.3164 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5806 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.8167 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4023 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.7802 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.982 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.1074 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.902 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.5071 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 115.338 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 120.1036 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1164 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.6811 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.8614 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) 0.064 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 0.2448 -DE/DX = -0.0001 ! ! D6 D(2,1,6,7) -179.7535 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) -179.5069 -DE/DX = -0.0001 ! ! D8 D(10,1,6,7) 0.4948 -DE/DX = -0.0002 ! ! D9 D(2,1,10,9) -178.9881 -DE/DX = -0.0002 ! ! D10 D(2,1,10,11) 0.6989 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.7563 -DE/DX = -0.0002 ! ! D12 D(6,1,10,11) -179.5567 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.2921 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9227 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.5007 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.1299 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0963 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.4663 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.7295 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.167 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2783 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.5793 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8392 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.9816 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.4421 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.5561 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) 178.4174 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.5844 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -2.4049 -DE/DX = 0.0006 ! ! D30 D(1,6,7,20) 179.765 -DE/DX = -0.0007 ! ! D31 D(5,6,7,8) 177.5969 -DE/DX = 0.0005 ! ! D32 D(5,6,7,20) -0.2331 -DE/DX = -0.0008 ! ! D33 D(6,7,8,9) 3.0131 -DE/DX = -0.0006 ! ! D34 D(6,7,8,15) -178.1049 -DE/DX = -0.0005 ! ! D35 D(20,7,8,9) -179.1892 -DE/DX = 0.0007 ! ! D36 D(20,7,8,15) -0.3072 -DE/DX = 0.0008 ! ! D37 D(6,7,20,21) 108.0001 -DE/DX = 0.005 ! ! D38 D(6,7,20,22) -69.3874 -DE/DX = 0.0006 ! ! D39 D(8,7,20,21) -69.8559 -DE/DX = 0.0037 ! ! D40 D(8,7,20,22) 112.7566 -DE/DX = -0.0006 ! ! D41 D(7,8,9,10) -1.7271 -DE/DX = 0.0002 ! ! D42 D(7,8,9,12) 178.5175 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) 179.3364 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) -0.419 -DE/DX = 0.0001 ! ! D45 D(7,8,15,14) -178.585 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) 2.4817 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) 0.3061 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.6272 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.1379 -DE/DX = 0.0002 ! ! D50 D(8,9,10,11) -179.8248 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.611 -DE/DX = 0.0002 ! ! D52 D(12,9,10,11) -0.076 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.1929 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.899 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.5569 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.3513 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) 0.1585 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9584 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.7474 -DE/DX = -0.0001 ! ! D60 D(19,12,13,18) 0.0525 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.2818 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.4094 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9169 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.392 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0413 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.9662 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.6487 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.7238 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00877737 RMS(Int)= 0.00576355 Iteration 2 RMS(Cart)= 0.00018310 RMS(Int)= 0.00576026 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00576026 Iteration 1 RMS(Cart)= 0.00375293 RMS(Int)= 0.00245766 Iteration 2 RMS(Cart)= 0.00160317 RMS(Int)= 0.00274178 Iteration 3 RMS(Cart)= 0.00068440 RMS(Int)= 0.00300786 Iteration 4 RMS(Cart)= 0.00029211 RMS(Int)= 0.00314068 Iteration 5 RMS(Cart)= 0.00012467 RMS(Int)= 0.00320035 Iteration 6 RMS(Cart)= 0.00005321 RMS(Int)= 0.00322632 Iteration 7 RMS(Cart)= 0.00002271 RMS(Int)= 0.00323749 Iteration 8 RMS(Cart)= 0.00000969 RMS(Int)= 0.00324227 Iteration 9 RMS(Cart)= 0.00000414 RMS(Int)= 0.00324432 Iteration 10 RMS(Cart)= 0.00000176 RMS(Int)= 0.00324519 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00324556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033333 0.018227 0.008759 2 6 0 0.006661 0.029002 1.437613 3 6 0 1.198297 0.078572 2.110341 4 6 0 2.425576 0.114204 1.388446 5 6 0 2.431750 0.100695 0.017854 6 6 0 1.209158 0.056954 -0.726232 7 6 0 1.174734 0.048480 -2.136497 8 6 0 -0.046292 -0.032989 -2.839427 9 6 0 -1.283213 -0.058096 -2.092193 10 6 0 -1.241594 -0.032409 -0.694331 11 1 0 -2.176318 -0.053440 -0.137626 12 6 0 -2.522311 -0.111847 -2.803930 13 6 0 -2.548749 -0.142806 -4.172013 14 6 0 -1.330668 -0.124485 -4.910753 15 6 0 -0.121288 -0.071030 -4.269057 16 1 0 0.797409 -0.075526 -4.845813 17 1 0 -1.364506 -0.158804 -5.996204 18 1 0 -3.496568 -0.184340 -4.701415 19 1 0 -3.445853 -0.128554 -2.230197 20 6 0 2.473753 0.114041 -2.887650 21 8 0 2.913771 -0.780678 -3.579357 22 1 0 3.019469 1.081848 -2.812705 23 1 0 3.379119 0.103975 -0.513623 24 1 0 3.365140 0.144689 1.933185 25 1 0 1.214853 0.085461 3.196573 26 1 0 -0.935110 -0.005724 1.980064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429454 0.000000 3 C 2.436636 1.369312 0.000000 4 C 2.821166 2.420914 1.424295 0.000000 5 C 2.466478 2.811033 2.429073 1.370672 0.000000 6 C 1.444124 2.475682 2.836675 2.440248 1.431890 7 C 2.462207 3.760191 4.247010 3.740875 2.494803 8 C 2.848676 4.277817 5.105061 4.899664 3.784523 9 C 2.445818 3.759108 4.882403 5.089170 4.275332 10 C 1.398855 2.471254 3.719081 4.219903 3.744112 11 H 2.149174 2.693245 4.056945 4.851229 4.613265 12 C 3.758078 4.940266 6.166785 6.489121 5.705292 13 C 4.881814 6.166647 7.318287 7.465163 6.513036 14 C 5.089700 6.489511 7.465430 7.338000 6.204648 15 C 4.279651 5.708980 6.516164 6.207106 4.992504 16 H 4.926032 6.333849 6.969399 6.446154 5.133944 17 H 6.153287 7.561548 8.505314 8.304956 7.116726 18 H 5.849853 7.071478 8.277131 8.499842 7.582723 19 H 4.084086 5.039593 6.360133 6.901245 6.297023 20 C 3.831951 4.980128 5.158290 4.276367 2.905839 21 O 4.711502 5.854644 6.004483 5.071313 3.734848 22 H 4.290868 5.315138 5.344119 4.351862 3.052890 23 H 3.453269 3.896975 3.412010 2.127725 1.086272 24 H 3.907560 3.396816 2.175078 1.086486 2.131114 25 H 3.424127 2.134679 1.086381 2.176236 3.403722 26 H 2.167906 1.087379 2.139043 3.414470 3.898376 6 7 8 9 10 6 C 0.000000 7 C 1.410711 0.000000 8 C 2.459642 1.411259 0.000000 9 C 2.844468 2.460655 1.445325 0.000000 10 C 2.452588 2.815142 2.455644 1.398718 0.000000 11 H 3.438035 3.903258 3.440517 2.148951 1.088150 12 C 4.274247 3.760228 2.477529 1.429973 2.469202 13 C 5.102467 4.247851 2.837276 2.436064 3.716869 14 C 4.898352 3.742118 2.438931 2.819741 4.218368 15 C 3.786565 2.498353 1.432101 2.467584 3.746364 16 H 4.142226 2.738274 2.176976 3.451335 4.625386 17 H 5.868808 4.624721 3.423267 3.906156 5.304804 18 H 6.164751 5.334236 3.923558 3.423875 4.600513 19 H 4.895451 4.624926 3.455041 2.168184 2.688287 20 C 2.504834 1.501992 2.524791 3.844109 4.316932 21 O 3.427486 2.406989 3.141418 4.510926 5.113740 22 H 2.946354 2.219945 3.262279 4.509067 4.887303 23 H 2.180859 2.737903 4.142652 4.924987 4.626256 24 H 3.424683 4.622710 5.869179 6.152396 5.306336 25 H 3.922913 5.333350 6.167481 5.850811 4.602951 26 H 3.453382 4.626062 4.900840 4.087443 2.692031 11 12 13 14 15 11 H 0.000000 12 C 2.689294 0.000000 13 C 4.052526 1.368688 0.000000 14 C 4.847980 2.420511 1.424708 0.000000 15 C 4.614344 2.813036 2.430460 1.370121 0.000000 16 H 5.568713 3.897583 3.413987 2.129631 1.084746 17 H 5.915495 3.396076 2.174939 1.086521 2.129867 18 H 4.752722 2.134217 1.086441 2.176816 3.404745 19 H 2.448717 1.087372 2.139077 3.414587 3.900383 20 C 5.404983 5.001869 5.190480 4.315490 2.945636 21 O 6.187357 5.531691 5.531477 4.496495 3.192314 22 H 5.953245 5.668890 5.861104 4.978025 3.648896 23 H 5.570371 6.333953 6.970246 6.447406 5.136805 24 H 5.919060 7.560963 8.504715 8.304370 7.118253 25 H 4.757753 7.071871 8.277250 8.500146 7.585868 26 H 2.455093 5.041534 6.361656 6.903182 6.302228 16 17 18 19 20 16 H 0.000000 17 H 2.450350 0.000000 18 H 4.297782 2.494557 0.000000 19 H 4.984931 4.302991 2.472369 0.000000 20 C 2.584659 4.946694 6.246879 5.960942 0.000000 21 O 2.565177 4.952931 6.535065 6.533782 1.213506 22 H 3.226545 5.558158 6.901391 6.603391 1.113586 23 H 5.046317 7.254635 8.055793 7.041373 2.540826 24 H 7.252348 9.237796 9.550352 7.987367 4.902649 25 H 8.054822 9.550911 9.200462 7.156662 6.213165 26 H 7.042662 7.989284 7.157872 4.903591 5.943848 21 22 23 24 25 21 O 0.000000 22 H 2.016911 0.000000 23 H 3.224576 2.524155 0.000000 24 H 5.607866 4.849868 2.447186 0.000000 25 H 7.039159 6.353019 4.295340 2.494673 0.000000 26 H 6.805997 6.308101 4.984283 4.303135 2.471952 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9648659 0.4453525 0.3079740 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9992142624 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002765 -0.006189 -0.004275 Rot= 0.999999 -0.000775 -0.000731 -0.000835 Ang= -0.16 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) = -652.838507383 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232054 -0.000010238 0.000213600 2 6 -0.000068963 -0.000016468 0.000013258 3 6 -0.000021836 0.000004744 0.000019483 4 6 0.000012565 0.000010596 0.000010511 5 6 -0.000209545 -0.000245217 -0.000056761 6 6 -0.000851406 0.003490081 0.000258887 7 6 0.002043933 -0.003671455 0.000783691 8 6 0.000044721 -0.000868973 -0.000855622 9 6 0.000065724 0.000104848 -0.000016957 10 6 0.000044531 0.000150707 0.000003599 11 1 -0.000005448 -0.000059321 0.000001169 12 6 -0.000019600 -0.000002367 0.000016068 13 6 -0.000005530 -0.000012345 -0.000049446 14 6 -0.000170439 0.000026351 0.000202587 15 6 0.000141637 -0.000181736 -0.000337926 16 1 -0.000320837 -0.000001182 0.000153321 17 1 0.000015277 0.000039381 0.000006445 18 1 -0.000022387 -0.000010094 0.000020831 19 1 0.000008128 0.000005499 0.000009340 20 6 -0.002223328 0.001887945 -0.002008978 21 8 -0.000440657 0.000541762 -0.001310373 22 1 0.001660161 -0.001251281 0.002991117 23 1 0.000076532 0.000054841 -0.000092896 24 1 -0.000001615 0.000034938 0.000010173 25 1 0.000013974 -0.000002790 -0.000005986 26 1 0.000002352 -0.000018226 0.000020864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003671455 RMS 0.000887216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003931192 RMS 0.000492909 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00885 0.01420 0.01491 0.01708 0.01796 Eigenvalues --- 0.01855 0.01916 0.01962 0.01975 0.02054 Eigenvalues --- 0.02069 0.02110 0.02154 0.02171 0.02184 Eigenvalues --- 0.02213 0.02251 0.02418 0.02492 0.02578 Eigenvalues --- 0.02788 0.04385 0.13740 0.13891 0.15011 Eigenvalues --- 0.15391 0.15693 0.15881 0.15998 0.16006 Eigenvalues --- 0.16017 0.16180 0.18362 0.20120 0.20981 Eigenvalues --- 0.22003 0.22115 0.22461 0.22833 0.23852 Eigenvalues --- 0.23874 0.24701 0.27225 0.30470 0.32193 Eigenvalues --- 0.32979 0.34997 0.35125 0.35134 0.35181 Eigenvalues --- 0.35188 0.35233 0.35265 0.35753 0.36008 Eigenvalues --- 0.36795 0.36882 0.38846 0.38983 0.40316 Eigenvalues --- 0.40633 0.41645 0.43670 0.44882 0.47098 Eigenvalues --- 0.47820 0.49025 0.49155 0.50321 0.50579 Eigenvalues --- 0.851311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.63989490D-04 EMin= 8.84678456D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02119557 RMS(Int)= 0.00109251 Iteration 2 RMS(Cart)= 0.00102616 RMS(Int)= 0.00020832 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00020832 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70128 0.00002 0.00000 -0.00027 -0.00027 2.70101 R2 2.72900 -0.00023 0.00000 -0.00053 -0.00052 2.72847 R3 2.64345 -0.00014 0.00000 -0.00011 -0.00013 2.64332 R4 2.58762 -0.00002 0.00000 -0.00004 -0.00004 2.58758 R5 2.05485 0.00001 0.00000 -0.00001 -0.00001 2.05484 R6 2.69153 0.00000 0.00000 -0.00052 -0.00052 2.69100 R7 2.05296 -0.00001 0.00000 -0.00003 -0.00003 2.05293 R8 2.59019 0.00005 0.00000 0.00049 0.00049 2.59069 R9 2.05316 0.00000 0.00000 0.00001 0.00001 2.05317 R10 2.70588 -0.00015 0.00000 -0.00019 -0.00019 2.70569 R11 2.05276 0.00011 0.00000 -0.00036 -0.00036 2.05240 R12 2.66586 0.00031 0.00000 0.00244 0.00246 2.66832 R13 2.66689 0.00080 0.00000 0.00257 0.00260 2.66949 R14 2.83835 -0.00065 0.00000 -0.00514 -0.00514 2.83321 R15 2.73127 0.00026 0.00000 0.00014 0.00014 2.73141 R16 2.70628 0.00016 0.00000 -0.00005 -0.00005 2.70623 R17 2.64319 0.00009 0.00000 -0.00023 -0.00026 2.64294 R18 2.70226 -0.00003 0.00000 0.00007 0.00007 2.70233 R19 2.05631 0.00001 0.00000 0.00006 0.00006 2.05637 R20 2.58645 -0.00014 0.00000 -0.00033 -0.00033 2.58612 R21 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R22 2.69231 -0.00010 0.00000 -0.00019 -0.00019 2.69212 R23 2.05308 0.00001 0.00000 -0.00002 -0.00002 2.05306 R24 2.58915 0.00010 0.00000 0.00013 0.00013 2.58928 R25 2.05323 -0.00001 0.00000 0.00006 0.00006 2.05328 R26 2.04987 -0.00035 0.00000 -0.00107 -0.00107 2.04881 R27 2.29319 0.00019 0.00000 0.00110 0.00110 2.29430 R28 2.10437 -0.00007 0.00000 -0.00076 -0.00076 2.10361 A1 2.07655 0.00016 0.00000 0.00138 0.00138 2.07793 A2 2.12568 0.00005 0.00000 -0.00097 -0.00097 2.12471 A3 2.08095 -0.00021 0.00000 -0.00041 -0.00042 2.08053 A4 2.11262 -0.00007 0.00000 -0.00022 -0.00022 2.11240 A5 2.06483 0.00006 0.00000 0.00005 0.00005 2.06488 A6 2.10573 0.00002 0.00000 0.00017 0.00017 2.10590 A7 2.09644 -0.00005 0.00000 -0.00073 -0.00073 2.09570 A8 2.09985 0.00004 0.00000 0.00034 0.00034 2.10019 A9 2.08689 0.00001 0.00000 0.00038 0.00038 2.08727 A10 2.10650 -0.00000 0.00000 0.00059 0.00059 2.10709 A11 2.08488 -0.00001 0.00000 -0.00006 -0.00006 2.08482 A12 2.09178 0.00001 0.00000 -0.00053 -0.00053 2.09125 A13 2.11306 0.00006 0.00000 0.00029 0.00029 2.11335 A14 2.08649 0.00001 0.00000 -0.00143 -0.00143 2.08506 A15 2.08345 -0.00007 0.00000 0.00116 0.00116 2.08461 A16 2.06117 -0.00009 0.00000 -0.00131 -0.00132 2.05985 A17 2.08018 0.00039 0.00000 0.00067 0.00071 2.08089 A18 2.14184 -0.00030 0.00000 0.00064 0.00061 2.14245 A19 2.11693 -0.00015 0.00000 -0.00140 -0.00158 2.11535 A20 2.06983 0.00034 0.00000 -0.00287 -0.00315 2.06668 A21 2.09637 -0.00018 0.00000 0.00388 0.00359 2.09996 A22 2.07595 -0.00045 0.00000 -0.00058 -0.00054 2.07540 A23 2.14608 0.00069 0.00000 0.00169 0.00165 2.14773 A24 2.06103 -0.00024 0.00000 -0.00120 -0.00121 2.05982 A25 2.08392 0.00027 0.00000 0.00045 0.00044 2.08436 A26 2.07705 0.00013 0.00000 0.00140 0.00141 2.07846 A27 2.12222 -0.00041 0.00000 -0.00186 -0.00185 2.12036 A28 2.12784 0.00015 0.00000 0.00066 0.00062 2.12846 A29 2.07775 -0.00007 0.00000 -0.00041 -0.00040 2.07735 A30 2.07759 -0.00008 0.00000 -0.00025 -0.00024 2.07735 A31 2.11192 0.00004 0.00000 -0.00044 -0.00044 2.11147 A32 2.06454 -0.00003 0.00000 -0.00009 -0.00009 2.06445 A33 2.10673 -0.00001 0.00000 0.00053 0.00053 2.10726 A34 2.09611 -0.00007 0.00000 -0.00076 -0.00076 2.09535 A35 2.09993 0.00001 0.00000 0.00039 0.00040 2.10032 A36 2.08714 0.00007 0.00000 0.00036 0.00036 2.08751 A37 2.10868 0.00016 0.00000 0.00117 0.00117 2.10985 A38 2.08401 -0.00006 0.00000 -0.00032 -0.00032 2.08369 A39 2.09049 -0.00010 0.00000 -0.00085 -0.00085 2.08964 A40 2.11157 -0.00003 0.00000 -0.00019 -0.00018 2.11139 A41 2.07892 0.00005 0.00000 -0.00038 -0.00038 2.07854 A42 2.09253 -0.00003 0.00000 0.00058 0.00058 2.09311 A43 2.17303 0.00045 0.00000 0.00361 0.00221 2.17523 A44 2.01319 -0.00028 0.00000 -0.00036 -0.00176 2.01143 A45 2.09607 -0.00009 0.00000 0.00064 -0.00076 2.09531 D1 0.00289 0.00004 0.00000 -0.00121 -0.00121 0.00168 D2 -3.13609 0.00001 0.00000 0.00031 0.00030 -3.13578 D3 3.14139 0.00010 0.00000 -0.00393 -0.00392 3.13747 D4 0.00242 0.00007 0.00000 -0.00242 -0.00241 0.00001 D5 0.00316 -0.00003 0.00000 0.00247 0.00246 0.00562 D6 -3.13998 -0.00011 0.00000 0.00136 0.00136 -3.13862 D7 -3.13543 -0.00009 0.00000 0.00512 0.00510 -3.13032 D8 0.00462 -0.00017 0.00000 0.00401 0.00400 0.00862 D9 -3.12892 -0.00012 0.00000 0.00856 0.00856 -3.12037 D10 0.01157 -0.00004 0.00000 0.00273 0.00273 0.01430 D11 0.00957 -0.00006 0.00000 0.00583 0.00584 0.01541 D12 -3.13312 0.00002 0.00000 0.00001 0.00002 -3.13310 D13 -0.00507 -0.00001 0.00000 -0.00047 -0.00046 -0.00554 D14 -3.14077 -0.00002 0.00000 0.00072 0.00072 -3.14005 D15 3.13384 0.00003 0.00000 -0.00202 -0.00201 3.13183 D16 -0.00185 0.00001 0.00000 -0.00084 -0.00083 -0.00269 D17 0.00103 -0.00003 0.00000 0.00085 0.00085 0.00188 D18 -3.13234 -0.00002 0.00000 0.00018 0.00017 -3.13217 D19 3.13676 -0.00001 0.00000 -0.00032 -0.00032 3.13644 D20 0.00339 -0.00001 0.00000 -0.00100 -0.00100 0.00240 D21 0.00522 0.00004 0.00000 0.00050 0.00050 0.00572 D22 -3.11570 0.00001 0.00000 -0.00043 -0.00043 -3.11613 D23 3.13856 0.00003 0.00000 0.00118 0.00118 3.13974 D24 0.01764 0.00001 0.00000 0.00025 0.00025 0.01789 D25 -0.00720 -0.00000 0.00000 -0.00214 -0.00213 -0.00933 D26 3.13600 0.00008 0.00000 -0.00098 -0.00099 3.13502 D27 3.11376 0.00002 0.00000 -0.00124 -0.00123 3.11253 D28 -0.02623 0.00010 0.00000 -0.00008 -0.00009 -0.02632 D29 -0.02987 0.00037 0.00000 -0.01700 -0.01699 -0.04686 D30 3.12266 -0.00057 0.00000 0.02445 0.02436 -3.13616 D31 3.11010 0.00029 0.00000 -0.01817 -0.01815 3.09196 D32 -0.02056 -0.00065 0.00000 0.02328 0.02320 0.00265 D33 0.04020 -0.00035 0.00000 0.01987 0.01986 0.06006 D34 -3.11927 -0.00032 0.00000 0.01405 0.01404 -3.10523 D35 -3.11249 0.00061 0.00000 -0.02225 -0.02232 -3.13481 D36 0.01122 0.00065 0.00000 -0.02807 -0.02813 -0.01691 D37 1.98967 0.00184 0.00000 0.00000 0.00001 1.98968 D38 -1.19756 0.00393 0.00000 0.09883 0.09879 -1.09877 D39 -1.14112 0.00091 0.00000 0.04098 0.04101 -1.10011 D40 1.95484 0.00300 0.00000 0.13981 0.13979 2.09463 D41 -0.02552 0.00010 0.00000 -0.00987 -0.00989 -0.03541 D42 3.11855 0.00007 0.00000 -0.00739 -0.00739 3.11116 D43 3.13307 0.00006 0.00000 -0.00437 -0.00440 3.12868 D44 -0.00604 0.00003 0.00000 -0.00189 -0.00190 -0.00793 D45 -3.11955 -0.00003 0.00000 0.00636 0.00637 -3.11318 D46 0.04157 -0.00004 0.00000 0.00548 0.00548 0.04705 D47 0.00431 0.00000 0.00000 0.00059 0.00060 0.00492 D48 -3.11776 -0.00000 0.00000 -0.00029 -0.00028 -3.11804 D49 0.00092 0.00010 0.00000 -0.00287 -0.00287 -0.00195 D50 -3.13958 0.00002 0.00000 0.00295 0.00295 -3.13663 D51 3.13996 0.00013 0.00000 -0.00542 -0.00543 3.13454 D52 -0.00053 0.00006 0.00000 0.00040 0.00040 -0.00014 D53 0.00282 -0.00003 0.00000 0.00201 0.00201 0.00484 D54 -3.13979 -0.00000 0.00000 0.00101 0.00101 -3.13878 D55 -3.13623 -0.00007 0.00000 0.00454 0.00456 -3.13167 D56 0.00434 -0.00003 0.00000 0.00354 0.00356 0.00790 D57 0.00229 0.00000 0.00000 -0.00077 -0.00077 0.00152 D58 3.14079 0.00002 0.00000 -0.00059 -0.00059 3.14020 D59 -3.13826 -0.00003 0.00000 0.00025 0.00026 -3.13800 D60 0.00024 -0.00001 0.00000 0.00043 0.00043 0.00068 D61 -0.00416 0.00003 0.00000 -0.00058 -0.00058 -0.00475 D62 3.13168 0.00002 0.00000 0.00008 0.00008 3.13176 D63 3.14049 0.00002 0.00000 -0.00076 -0.00076 3.13973 D64 -0.00685 0.00001 0.00000 -0.00010 -0.00010 -0.00695 D65 0.00075 -0.00003 0.00000 0.00065 0.00064 0.00139 D66 3.12267 -0.00003 0.00000 0.00153 0.00153 3.12419 D67 -3.13507 -0.00002 0.00000 -0.00002 -0.00002 -3.13510 D68 -0.01315 -0.00002 0.00000 0.00086 0.00086 -0.01229 Item Value Threshold Converged? Maximum Force 0.003695 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.163269 0.001800 NO RMS Displacement 0.021213 0.001200 NO Predicted change in Energy=-3.958839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032371 0.026607 0.004379 2 6 0 0.007535 0.027770 1.433132 3 6 0 1.199202 0.074377 2.105971 4 6 0 2.425560 0.115912 1.383374 5 6 0 2.431306 0.112107 0.012458 6 6 0 1.208790 0.073435 -0.731839 7 6 0 1.173403 0.076098 -2.143407 8 6 0 -0.048713 -0.022664 -2.844984 9 6 0 -1.284294 -0.052097 -2.095552 10 6 0 -1.240960 -0.025566 -0.697894 11 1 0 -2.174930 -0.052700 -0.140123 12 6 0 -2.525331 -0.114042 -2.803309 13 6 0 -2.555149 -0.151156 -4.170995 14 6 0 -1.338607 -0.130153 -4.912003 15 6 0 -0.127549 -0.067330 -4.274188 16 1 0 0.789251 -0.068485 -4.852914 17 1 0 -1.374610 -0.169333 -5.997250 18 1 0 -3.503909 -0.199451 -4.698115 19 1 0 -3.446982 -0.132907 -2.226610 20 6 0 2.473174 0.117905 -2.889507 21 8 0 2.897142 -0.780293 -3.587721 22 1 0 3.085067 1.033398 -2.726306 23 1 0 3.379094 0.120200 -0.517833 24 1 0 3.365551 0.143815 1.927525 25 1 0 1.216338 0.073295 3.192198 26 1 0 -0.934123 -0.013322 1.975328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429310 0.000000 3 C 2.436337 1.369290 0.000000 4 C 2.819756 2.420143 1.424017 0.000000 5 C 2.465173 2.810710 2.429464 1.370933 0.000000 6 C 1.443846 2.476328 2.837826 2.440586 1.431789 7 C 2.463600 3.762076 4.249456 3.742682 2.496272 8 C 2.849836 4.278783 5.106727 4.901045 3.785978 9 C 2.446062 3.758565 4.882268 5.088631 4.275085 10 C 1.398785 2.470396 3.718338 4.218420 3.742872 11 H 2.148890 2.691609 4.055349 4.849121 4.611708 12 C 3.757359 4.937910 6.165118 6.487874 5.705080 13 C 4.881574 6.164869 7.317535 7.465240 6.514240 14 C 5.089365 6.488280 7.465538 7.339024 6.206549 15 C 4.280657 5.709711 6.518188 6.209666 4.995526 16 H 4.927211 6.335197 6.972413 6.450023 5.138171 17 H 6.153012 7.560407 8.505651 8.306399 7.119045 18 H 5.849456 7.069234 8.275858 8.499563 7.583755 19 H 4.081951 5.035198 6.356198 6.897872 6.295056 20 C 3.828925 4.977219 5.155550 4.273146 2.902273 21 O 4.704925 5.849082 6.002632 5.073200 3.738272 22 H 4.264821 5.270998 5.275141 4.262183 2.962603 23 H 3.452472 3.896437 3.411506 2.126930 1.086084 24 H 3.906162 3.396198 2.174794 1.086490 2.131032 25 H 3.423981 2.134852 1.086363 2.176208 3.404174 26 H 2.167808 1.087375 2.139121 3.413881 3.898038 6 7 8 9 10 6 C 0.000000 7 C 1.412014 0.000000 8 C 2.460880 1.412633 0.000000 9 C 2.844458 2.461503 1.445398 0.000000 10 C 2.451985 2.815847 2.455903 1.398581 0.000000 11 H 3.437382 3.903981 3.440635 2.148705 1.088184 12 C 4.274318 3.761948 2.478653 1.430010 2.467835 13 C 5.103476 4.250277 2.838492 2.435641 3.715548 14 C 4.899433 3.744043 2.438841 2.818055 4.216537 15 C 3.788648 2.500655 1.432074 2.466728 3.745839 16 H 4.144805 2.740421 2.176251 3.450059 4.624694 17 H 5.870046 4.626523 3.422908 3.904504 5.302990 18 H 6.165658 5.336638 3.924758 3.423703 4.599233 19 H 4.894194 4.625858 3.455832 2.168162 2.686080 20 C 2.501234 1.499272 2.526194 3.844194 4.314921 21 O 3.425703 2.406393 3.131090 4.499027 5.103392 22 H 2.901697 2.216000 3.309068 4.546149 4.893912 23 H 2.181331 2.740349 4.145589 4.926061 4.625860 24 H 3.424732 4.624131 5.870413 6.151795 5.304853 25 H 3.924045 5.335779 6.169046 5.850572 4.602272 26 H 3.453746 4.627487 4.900964 4.086097 2.690802 11 12 13 14 15 11 H 0.000000 12 C 2.686839 0.000000 13 C 4.049962 1.368514 0.000000 14 C 4.845231 2.419744 1.424607 0.000000 15 C 4.613293 2.813365 2.431237 1.370188 0.000000 16 H 5.567496 3.897359 3.414215 2.129572 1.084181 17 H 5.912703 3.395361 2.174675 1.086551 2.129438 18 H 4.750054 2.134292 1.086432 2.176943 3.405433 19 H 2.444990 1.087373 2.139237 3.414175 3.900707 20 C 5.403062 5.004626 5.196021 4.322233 2.952189 21 O 6.175859 5.519276 5.519375 4.485307 3.182501 22 H 5.961168 5.727051 5.941577 5.069518 3.732084 23 H 5.569537 6.335654 6.973842 6.451986 5.142171 24 H 5.916985 7.559746 8.504919 8.305618 7.120925 25 H 4.756147 7.069745 8.275936 8.499836 7.587670 26 H 2.452811 5.037604 6.357988 6.900187 6.301582 16 17 18 19 20 16 H 0.000000 17 H 2.449892 0.000000 18 H 4.297946 2.494508 0.000000 19 H 4.984707 4.302765 2.473057 0.000000 20 C 2.593319 4.954394 6.252783 5.962431 0.000000 21 O 2.559412 4.942365 6.522562 6.520709 1.214089 22 H 3.317737 5.659890 6.987314 6.654144 1.113182 23 H 5.053298 7.259859 8.059322 7.041257 2.538806 24 H 7.256496 9.239548 9.550205 7.983985 4.899061 25 H 8.057688 9.550803 9.198488 7.152101 6.210375 26 H 7.042581 7.986261 7.153551 4.897452 5.940834 21 22 23 24 25 21 O 0.000000 22 H 2.016638 0.000000 23 H 3.235333 2.407850 0.000000 24 H 5.611713 4.746385 2.445509 0.000000 25 H 7.037117 6.280338 4.294653 2.494692 0.000000 26 H 6.798114 6.273347 4.983726 4.302810 2.472400 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9665944 0.4451863 0.3081124 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1236596628 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001334 0.006255 -0.005270 Rot= 1.000000 0.000036 -0.000498 -0.000460 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.838888426 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040487 0.000021478 -0.000025573 2 6 0.000032309 0.000001876 0.000063557 3 6 -0.000058602 -0.000041402 0.000042118 4 6 0.000023356 0.000046252 -0.000093369 5 6 0.000095347 -0.000016473 0.000175178 6 6 -0.000154863 0.004427680 -0.000076844 7 6 -0.000649363 -0.005345539 -0.002100094 8 6 -0.000172151 -0.000019321 -0.000039025 9 6 -0.000021533 0.000031986 -0.000176854 10 6 0.000052076 -0.000016737 0.000108858 11 1 -0.000005951 0.000002797 -0.000013054 12 6 0.000029224 -0.000039553 0.000077678 13 6 0.000041257 0.000006027 -0.000078412 14 6 -0.000121147 -0.000010108 -0.000011067 15 6 0.000110007 0.000007253 0.000120704 16 1 -0.000026936 0.000000010 -0.000012947 17 1 -0.000000637 0.000019352 0.000006725 18 1 -0.000009937 -0.000007675 0.000004974 19 1 -0.000003763 0.000008594 -0.000013803 20 6 0.003373968 -0.001232866 0.006399921 21 8 -0.002467966 0.002185456 -0.004417876 22 1 0.000013517 -0.000019625 -0.000073767 23 1 -0.000049333 -0.000008004 0.000137073 24 1 0.000003600 -0.000017116 0.000007455 25 1 0.000009981 0.000012345 -0.000002564 26 1 -0.000001974 0.000003311 -0.000008995 ------------------------------------------------------------------- Cartesian Forces: Max 0.006399921 RMS 0.001327817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005965332 RMS 0.000666743 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.81D-04 DEPred=-3.96D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.0773D+00 5.6330D-01 Trust test= 9.63D-01 RLast= 1.88D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00923 0.01428 0.01491 0.01709 0.01796 Eigenvalues --- 0.01855 0.01916 0.01963 0.01976 0.02054 Eigenvalues --- 0.02070 0.02110 0.02154 0.02171 0.02185 Eigenvalues --- 0.02214 0.02251 0.02418 0.02493 0.02578 Eigenvalues --- 0.02788 0.04432 0.13737 0.13888 0.15007 Eigenvalues --- 0.15383 0.15691 0.15881 0.15998 0.16006 Eigenvalues --- 0.16018 0.16178 0.18271 0.20114 0.20983 Eigenvalues --- 0.22001 0.22115 0.22459 0.22833 0.23841 Eigenvalues --- 0.23871 0.24701 0.27229 0.30448 0.32205 Eigenvalues --- 0.32981 0.34997 0.35125 0.35134 0.35181 Eigenvalues --- 0.35188 0.35233 0.35265 0.35752 0.36009 Eigenvalues --- 0.36797 0.36876 0.38851 0.38983 0.40315 Eigenvalues --- 0.40634 0.41645 0.43678 0.44880 0.47075 Eigenvalues --- 0.47842 0.49021 0.49150 0.50333 0.50577 Eigenvalues --- 0.851301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.99115867D-06 EMin= 9.22935240D-03 Quartic linear search produced a step of -0.01042. Iteration 1 RMS(Cart)= 0.00103763 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70101 0.00006 0.00000 0.00009 0.00010 2.70110 R2 2.72847 0.00011 0.00001 0.00025 0.00025 2.72873 R3 2.64332 -0.00002 0.00000 -0.00007 -0.00007 2.64325 R4 2.58758 -0.00006 0.00000 -0.00008 -0.00008 2.58750 R5 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R6 2.69100 -0.00000 0.00001 0.00000 0.00001 2.69101 R7 2.05293 -0.00000 0.00000 -0.00001 -0.00001 2.05292 R8 2.59069 -0.00005 -0.00001 -0.00011 -0.00011 2.59058 R9 2.05317 0.00001 -0.00000 0.00002 0.00002 2.05319 R10 2.70569 0.00022 0.00000 0.00044 0.00044 2.70613 R11 2.05240 -0.00011 0.00000 -0.00022 -0.00022 2.05218 R12 2.66832 0.00026 -0.00003 0.00033 0.00031 2.66862 R13 2.66949 0.00015 -0.00003 0.00060 0.00057 2.67006 R14 2.83321 -0.00013 0.00005 -0.00067 -0.00062 2.83260 R15 2.73141 -0.00007 -0.00000 -0.00017 -0.00018 2.73123 R16 2.70623 -0.00005 0.00000 -0.00015 -0.00015 2.70607 R17 2.64294 0.00005 0.00000 0.00012 0.00012 2.64306 R18 2.70233 -0.00003 -0.00000 -0.00010 -0.00010 2.70223 R19 2.05637 -0.00000 -0.00000 0.00001 0.00001 2.05637 R20 2.58612 0.00002 0.00000 0.00006 0.00007 2.58618 R21 2.05484 -0.00000 -0.00000 -0.00002 -0.00002 2.05482 R22 2.69212 -0.00007 0.00000 -0.00018 -0.00017 2.69194 R23 2.05306 0.00001 0.00000 0.00002 0.00002 2.05307 R24 2.58928 0.00009 -0.00000 0.00022 0.00022 2.58950 R25 2.05328 -0.00001 -0.00000 -0.00002 -0.00002 2.05327 R26 2.04881 -0.00002 0.00001 -0.00008 -0.00007 2.04873 R27 2.29430 0.00006 -0.00001 0.00013 0.00012 2.29442 R28 2.10361 -0.00002 0.00001 -0.00004 -0.00003 2.10358 A1 2.07793 0.00006 -0.00001 0.00023 0.00021 2.07814 A2 2.12471 -0.00012 0.00001 -0.00032 -0.00031 2.12440 A3 2.08053 0.00006 0.00000 0.00009 0.00010 2.08063 A4 2.11240 0.00004 0.00000 0.00012 0.00012 2.11252 A5 2.06488 -0.00003 -0.00000 -0.00011 -0.00011 2.06477 A6 2.10590 -0.00001 -0.00000 -0.00001 -0.00001 2.10589 A7 2.09570 -0.00003 0.00001 -0.00018 -0.00017 2.09553 A8 2.10019 0.00003 -0.00000 0.00018 0.00018 2.10037 A9 2.08727 0.00001 -0.00000 0.00000 -0.00000 2.08727 A10 2.10709 0.00005 -0.00001 0.00013 0.00012 2.10721 A11 2.08482 -0.00003 0.00000 -0.00009 -0.00009 2.08472 A12 2.09125 -0.00002 0.00001 -0.00004 -0.00003 2.09122 A13 2.11335 0.00007 -0.00000 0.00024 0.00024 2.11359 A14 2.08506 -0.00013 0.00001 -0.00059 -0.00057 2.08448 A15 2.08461 0.00007 -0.00001 0.00034 0.00033 2.08494 A16 2.05985 -0.00018 0.00001 -0.00053 -0.00051 2.05933 A17 2.08089 -0.00011 -0.00001 -0.00011 -0.00012 2.08077 A18 2.14245 0.00029 -0.00001 0.00064 0.00064 2.14308 A19 2.11535 -0.00001 0.00002 -0.00021 -0.00020 2.11516 A20 2.06668 0.00031 0.00003 0.00125 0.00129 2.06797 A21 2.09996 -0.00023 -0.00004 -0.00104 -0.00108 2.09888 A22 2.07540 0.00006 0.00001 0.00022 0.00022 2.07563 A23 2.14773 -0.00003 -0.00002 -0.00004 -0.00006 2.14767 A24 2.05982 -0.00003 0.00001 -0.00018 -0.00017 2.05965 A25 2.08436 -0.00003 -0.00000 -0.00015 -0.00015 2.08420 A26 2.07846 0.00005 -0.00001 0.00025 0.00023 2.07869 A27 2.12036 -0.00002 0.00002 -0.00010 -0.00008 2.12028 A28 2.12846 0.00006 -0.00001 0.00016 0.00016 2.12862 A29 2.07735 -0.00002 0.00000 -0.00003 -0.00002 2.07733 A30 2.07735 -0.00005 0.00000 -0.00014 -0.00013 2.07722 A31 2.11147 -0.00000 0.00000 -0.00004 -0.00003 2.11144 A32 2.06445 0.00001 0.00000 0.00013 0.00013 2.06458 A33 2.10726 -0.00001 -0.00001 -0.00009 -0.00009 2.10717 A34 2.09535 -0.00003 0.00001 -0.00014 -0.00013 2.09522 A35 2.10032 0.00000 -0.00000 0.00003 0.00003 2.10035 A36 2.08751 0.00002 -0.00000 0.00011 0.00010 2.08761 A37 2.10985 0.00000 -0.00001 0.00008 0.00007 2.10992 A38 2.08369 -0.00000 0.00000 -0.00003 -0.00003 2.08366 A39 2.08964 -0.00000 0.00001 -0.00005 -0.00005 2.08959 A40 2.11139 0.00001 0.00000 0.00003 0.00003 2.11143 A41 2.07854 0.00002 0.00000 0.00024 0.00024 2.07878 A42 2.09311 -0.00003 -0.00001 -0.00027 -0.00027 2.09283 A43 2.17523 0.00019 -0.00002 0.00052 0.00051 2.17574 A44 2.01143 0.00009 0.00002 0.00002 0.00005 2.01148 A45 2.09531 -0.00004 0.00001 -0.00053 -0.00051 2.09480 D1 0.00168 0.00004 0.00001 -0.00011 -0.00010 0.00158 D2 -3.13578 -0.00001 -0.00000 -0.00003 -0.00004 -3.13582 D3 3.13747 0.00012 0.00004 -0.00063 -0.00059 3.13688 D4 0.00001 0.00008 0.00003 -0.00056 -0.00054 -0.00053 D5 0.00562 -0.00006 -0.00003 0.00025 0.00022 0.00584 D6 -3.13862 -0.00016 -0.00001 0.00001 -0.00001 -3.13863 D7 -3.13032 -0.00014 -0.00005 0.00076 0.00071 -3.12961 D8 0.00862 -0.00024 -0.00004 0.00052 0.00048 0.00910 D9 -3.12037 -0.00029 -0.00009 0.00023 0.00014 -3.12023 D10 0.01430 -0.00004 -0.00003 0.00027 0.00024 0.01454 D11 0.01541 -0.00020 -0.00006 -0.00029 -0.00035 0.01506 D12 -3.13310 0.00004 -0.00000 -0.00026 -0.00026 -3.13336 D13 -0.00554 0.00001 0.00000 0.00008 0.00009 -0.00545 D14 -3.14005 -0.00002 -0.00001 -0.00023 -0.00024 -3.14029 D15 3.13183 0.00005 0.00002 0.00001 0.00003 3.13185 D16 -0.00269 0.00002 0.00001 -0.00031 -0.00030 -0.00298 D17 0.00188 -0.00004 -0.00001 -0.00021 -0.00022 0.00166 D18 -3.13217 0.00000 -0.00000 0.00043 0.00043 -3.13174 D19 3.13644 -0.00001 0.00000 0.00010 0.00010 3.13655 D20 0.00240 0.00003 0.00001 0.00074 0.00075 0.00315 D21 0.00572 0.00001 -0.00001 0.00037 0.00036 0.00608 D22 -3.11613 0.00006 0.00000 0.00046 0.00046 -3.11567 D23 3.13974 -0.00002 -0.00001 -0.00028 -0.00029 3.13945 D24 0.01789 0.00002 -0.00000 -0.00019 -0.00019 0.01770 D25 -0.00933 0.00003 0.00002 -0.00038 -0.00036 -0.00968 D26 3.13502 0.00014 0.00001 -0.00013 -0.00012 3.13490 D27 3.11253 -0.00002 0.00001 -0.00048 -0.00047 3.11206 D28 -0.02632 0.00009 0.00000 -0.00023 -0.00023 -0.02655 D29 -0.04686 0.00070 0.00018 -0.00036 -0.00018 -0.04704 D30 -3.13616 -0.00083 -0.00025 -0.00026 -0.00051 -3.13668 D31 3.09196 0.00060 0.00019 -0.00061 -0.00042 3.09153 D32 0.00265 -0.00094 -0.00024 -0.00051 -0.00075 0.00189 D33 0.06006 -0.00070 -0.00021 -0.00001 -0.00022 0.05984 D34 -3.10523 -0.00062 -0.00015 -0.00024 -0.00039 -3.10562 D35 -3.13481 0.00087 0.00023 -0.00004 0.00019 -3.13462 D36 -0.01691 0.00096 0.00029 -0.00028 0.00002 -0.01689 D37 1.98968 0.00597 -0.00000 0.00000 -0.00000 1.98968 D38 -1.09877 0.00072 -0.00103 0.00002 -0.00101 -1.09978 D39 -1.10011 0.00444 -0.00043 0.00007 -0.00035 -1.10046 D40 2.09463 -0.00080 -0.00146 0.00009 -0.00136 2.09327 D41 -0.03541 0.00026 0.00010 0.00024 0.00034 -0.03507 D42 3.11116 0.00016 0.00008 0.00054 0.00062 3.11178 D43 3.12868 0.00017 0.00005 0.00046 0.00051 3.12918 D44 -0.00793 0.00008 0.00002 0.00076 0.00078 -0.00715 D45 -3.11318 -0.00014 -0.00007 -0.00011 -0.00017 -3.11335 D46 0.04705 -0.00009 -0.00006 -0.00011 -0.00017 0.04688 D47 0.00492 -0.00005 -0.00001 -0.00033 -0.00034 0.00458 D48 -3.11804 -0.00000 0.00000 -0.00033 -0.00033 -3.11837 D49 -0.00195 0.00019 0.00003 -0.00009 -0.00006 -0.00201 D50 -3.13663 -0.00005 -0.00003 -0.00012 -0.00016 -3.13678 D51 3.13454 0.00029 0.00006 -0.00040 -0.00034 3.13420 D52 -0.00014 0.00004 -0.00000 -0.00043 -0.00044 -0.00057 D53 0.00484 -0.00006 -0.00002 -0.00060 -0.00062 0.00421 D54 -3.13878 0.00000 -0.00001 -0.00020 -0.00021 -3.13899 D55 -3.13167 -0.00015 -0.00005 -0.00029 -0.00034 -3.13201 D56 0.00790 -0.00009 -0.00004 0.00011 0.00007 0.00797 D57 0.00152 -0.00001 0.00001 -0.00000 0.00000 0.00152 D58 3.14020 0.00002 0.00001 -0.00004 -0.00003 3.14017 D59 -3.13800 -0.00007 -0.00000 -0.00042 -0.00042 -3.13842 D60 0.00068 -0.00004 -0.00000 -0.00045 -0.00045 0.00022 D61 -0.00475 0.00004 0.00001 0.00046 0.00046 -0.00429 D62 3.13176 0.00002 -0.00000 0.00055 0.00055 3.13231 D63 3.13973 0.00001 0.00001 0.00049 0.00050 3.14023 D64 -0.00695 -0.00001 0.00000 0.00059 0.00059 -0.00636 D65 0.00139 -0.00001 -0.00001 -0.00028 -0.00028 0.00111 D66 3.12419 -0.00006 -0.00002 -0.00027 -0.00029 3.12391 D67 -3.13510 0.00001 0.00000 -0.00037 -0.00037 -3.13547 D68 -0.01229 -0.00003 -0.00001 -0.00037 -0.00038 -0.01267 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006081 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-1.023157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031991 0.027127 0.004365 2 6 0 0.007393 0.028379 1.433183 3 6 0 1.198718 0.074511 2.106576 4 6 0 2.425316 0.115563 1.384354 5 6 0 2.431655 0.111504 0.013501 6 6 0 1.209416 0.073478 -0.731733 7 6 0 1.174075 0.076029 -2.143464 8 6 0 -0.048430 -0.022637 -2.844987 9 6 0 -1.283969 -0.052101 -2.095665 10 6 0 -1.240501 -0.025284 -0.697952 11 1 0 -2.174494 -0.052297 -0.140210 12 6 0 -2.525062 -0.114702 -2.803157 13 6 0 -2.555081 -0.151692 -4.170877 14 6 0 -1.338655 -0.129891 -4.911875 15 6 0 -0.127444 -0.066961 -4.274111 16 1 0 0.789108 -0.067792 -4.853159 17 1 0 -1.374720 -0.168451 -5.997132 18 1 0 -3.503889 -0.200522 -4.697878 19 1 0 -3.446669 -0.133781 -2.226409 20 6 0 2.472620 0.117973 -2.891032 21 8 0 2.896399 -0.779941 -3.589837 22 1 0 3.084116 1.034009 -2.729524 23 1 0 3.379882 0.118800 -0.515779 24 1 0 3.365121 0.142690 1.928885 25 1 0 1.215512 0.073727 3.192804 26 1 0 -0.934538 -0.012320 1.974930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429362 0.000000 3 C 2.436428 1.369248 0.000000 4 C 2.819672 2.419988 1.424020 0.000000 5 C 2.465107 2.810596 2.429498 1.370873 0.000000 6 C 1.443981 2.476642 2.838330 2.440904 1.432022 7 C 2.463768 3.762422 4.250112 3.743350 2.497052 8 C 2.849833 4.278838 5.107131 4.901617 3.786789 9 C 2.446191 3.758571 4.882478 5.088953 4.275653 10 C 1.398746 2.470193 3.718215 4.218300 3.742941 11 H 2.148844 2.691228 4.054958 4.848787 4.611623 12 C 3.757352 4.937649 6.165048 6.488029 5.705592 13 C 4.881660 6.164754 7.317690 7.465680 6.515047 14 C 5.089345 6.488193 7.465835 7.339634 6.207483 15 C 4.280574 5.709682 6.518579 6.210324 4.996444 16 H 4.927347 6.335489 6.973230 6.451152 5.139502 17 H 6.152978 7.560328 8.505980 8.307062 7.120013 18 H 5.849529 7.069046 8.275914 8.499938 7.584533 19 H 4.081944 5.034824 6.355923 6.897825 6.295399 20 C 3.829445 4.978374 5.157596 4.275648 2.904829 21 O 4.705859 5.850681 6.005108 5.076064 3.740950 22 H 4.265921 5.273106 5.278563 4.266328 2.966633 23 H 3.452511 3.896193 3.411186 2.126432 1.085968 24 H 3.906086 3.396046 2.174748 1.086500 2.130968 25 H 3.424117 2.134918 1.086358 2.176205 3.404173 26 H 2.167781 1.087373 2.139077 3.413760 3.897921 6 7 8 9 10 6 C 0.000000 7 C 1.412175 0.000000 8 C 2.461149 1.412936 0.000000 9 C 2.844828 2.461845 1.445305 0.000000 10 C 2.452140 2.816016 2.455769 1.398646 0.000000 11 H 3.437524 3.904153 3.440472 2.148683 1.088186 12 C 4.274639 3.762338 2.478695 1.429957 2.467789 13 C 5.103906 4.250749 2.838651 2.435601 3.715550 14 C 4.899756 3.744371 2.438895 2.817815 4.216364 15 C 3.788846 2.500810 1.431992 2.466454 3.745603 16 H 4.145209 2.740680 2.176296 3.449879 4.624593 17 H 5.870325 4.626757 3.422912 3.904257 5.302813 18 H 6.166087 5.337121 3.924926 3.423681 4.599244 19 H 4.894501 4.626248 3.455867 2.168188 2.686099 20 C 2.502046 1.498945 2.525388 3.843630 4.314787 21 O 3.426805 2.406466 3.130548 4.498642 5.103572 22 H 2.903151 2.215728 3.307972 4.545501 4.894047 23 H 2.181654 2.741674 4.147112 4.927144 4.626218 24 H 3.425017 4.624841 5.871075 6.152153 5.304738 25 H 3.924542 5.336429 6.169421 5.850738 4.602149 26 H 3.453973 4.627659 4.900703 4.085759 2.690368 11 12 13 14 15 11 H 0.000000 12 C 2.686648 0.000000 13 C 4.049815 1.368550 0.000000 14 C 4.844939 2.419603 1.424515 0.000000 15 C 4.613000 2.813282 2.431308 1.370305 0.000000 16 H 5.567321 3.897234 3.414110 2.129479 1.084142 17 H 5.912416 3.395240 2.174567 1.086541 2.129507 18 H 4.749905 2.134347 1.086440 2.176929 3.405555 19 H 2.444850 1.087365 2.139207 3.414010 3.900616 20 C 5.402933 5.003867 5.195046 4.321002 2.950837 21 O 6.176030 5.518482 5.518237 4.483975 3.181226 22 H 5.961341 5.726066 5.940028 5.067368 3.729879 23 H 5.569688 6.336796 6.975435 6.453844 5.144016 24 H 5.916631 7.559943 8.505443 8.306371 7.121736 25 H 4.755734 7.069579 8.275988 8.500061 7.588025 26 H 2.452123 5.036901 6.357400 6.899653 6.301182 16 17 18 19 20 16 H 0.000000 17 H 2.449686 0.000000 18 H 4.297855 2.494484 0.000000 19 H 4.984574 4.302619 2.473032 0.000000 20 C 2.592038 4.952971 6.251783 5.961802 0.000000 21 O 2.558088 4.940794 6.521286 6.520044 1.214152 22 H 3.315245 5.657242 6.985721 6.653421 1.113164 23 H 5.055668 7.261817 8.060907 7.042148 2.542626 24 H 7.257841 9.240382 9.550659 7.983946 4.901915 25 H 8.058496 9.551067 9.198414 7.151703 6.212514 26 H 7.042502 7.985732 7.152857 4.896612 5.941657 21 22 23 24 25 21 O 0.000000 22 H 2.016381 0.000000 23 H 3.239031 2.413660 0.000000 24 H 5.614912 4.751230 2.444826 0.000000 25 H 7.039769 6.283931 4.294196 2.494608 0.000000 26 H 6.799408 6.275052 4.983478 4.302699 2.472516 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9665263 0.4451222 0.3080720 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0854181440 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000217 -0.000023 -0.000102 Rot= 1.000000 -0.000010 -0.000021 -0.000010 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) = -652.838889505 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008923 -0.000012094 -0.000068149 2 6 0.000021907 0.000004583 0.000054870 3 6 -0.000047910 0.000002942 0.000021374 4 6 0.000001000 -0.000004835 -0.000043514 5 6 -0.000003818 0.000001758 0.000032493 6 6 -0.000093807 0.004411415 -0.000046988 7 6 -0.000969714 -0.005414594 -0.002027125 8 6 -0.000050443 0.000000405 0.000031276 9 6 -0.000008079 0.000007279 -0.000056885 10 6 0.000021629 0.000004897 0.000073295 11 1 -0.000002199 -0.000001302 -0.000006783 12 6 0.000008959 -0.000003768 0.000032224 13 6 0.000026041 0.000004215 -0.000034389 14 6 -0.000032302 -0.000007951 0.000003645 15 6 0.000013188 -0.000004802 0.000029778 16 1 -0.000005304 0.000005656 -0.000013063 17 1 0.000007163 0.000003894 -0.000000444 18 1 -0.000003164 0.000002698 0.000006345 19 1 0.000001212 -0.000002297 0.000001994 20 6 0.003660167 -0.001182941 0.006355670 21 8 -0.002557272 0.002178206 -0.004331996 22 1 0.000024400 -0.000002749 -0.000009297 23 1 -0.000000253 0.000010267 0.000011847 24 1 0.000003469 -0.000001712 -0.000004969 25 1 -0.000000946 -0.000000659 -0.000001122 26 1 -0.000005001 0.000001489 -0.000010086 ------------------------------------------------------------------- Cartesian Forces: Max 0.006355670 RMS 0.001335481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005933525 RMS 0.000660058 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.08D-06 DEPred=-1.02D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-03 DXNew= 1.0773D+00 1.3024D-02 Trust test= 1.05D+00 RLast= 4.34D-03 DXMaxT set to 6.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00930 0.01417 0.01508 0.01709 0.01795 Eigenvalues --- 0.01857 0.01913 0.01971 0.01976 0.02062 Eigenvalues --- 0.02081 0.02109 0.02158 0.02172 0.02184 Eigenvalues --- 0.02214 0.02259 0.02418 0.02490 0.02575 Eigenvalues --- 0.02788 0.04486 0.13735 0.13890 0.14902 Eigenvalues --- 0.15413 0.15477 0.15882 0.15980 0.16000 Eigenvalues --- 0.16024 0.16103 0.19390 0.20023 0.21036 Eigenvalues --- 0.21780 0.22038 0.22438 0.22831 0.23601 Eigenvalues --- 0.23927 0.24652 0.24983 0.29892 0.32097 Eigenvalues --- 0.32957 0.34997 0.35125 0.35134 0.35181 Eigenvalues --- 0.35190 0.35232 0.35265 0.35758 0.35954 Eigenvalues --- 0.36859 0.36961 0.38923 0.38989 0.40316 Eigenvalues --- 0.40690 0.41633 0.43784 0.44719 0.46894 Eigenvalues --- 0.48345 0.48924 0.49111 0.50127 0.50484 Eigenvalues --- 0.852001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.81335349D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96857 0.03143 Iteration 1 RMS(Cart)= 0.00031057 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70110 0.00003 -0.00000 0.00010 0.00010 2.70120 R2 2.72873 0.00002 -0.00001 0.00008 0.00007 2.72880 R3 2.64325 -0.00003 0.00000 -0.00013 -0.00012 2.64312 R4 2.58750 -0.00004 0.00000 -0.00010 -0.00010 2.58741 R5 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R6 2.69101 0.00003 -0.00000 0.00008 0.00008 2.69109 R7 2.05292 -0.00000 0.00000 -0.00000 -0.00000 2.05292 R8 2.59058 -0.00001 0.00000 -0.00005 -0.00005 2.59053 R9 2.05319 0.00000 -0.00000 0.00000 0.00000 2.05319 R10 2.70613 0.00000 -0.00001 0.00005 0.00004 2.70617 R11 2.05218 -0.00001 0.00001 -0.00003 -0.00002 2.05216 R12 2.66862 -0.00002 -0.00001 -0.00002 -0.00003 2.66859 R13 2.67006 0.00002 -0.00002 0.00011 0.00009 2.67015 R14 2.83260 -0.00000 0.00002 -0.00008 -0.00006 2.83253 R15 2.73123 -0.00002 0.00001 -0.00008 -0.00007 2.73116 R16 2.70607 -0.00001 0.00000 -0.00004 -0.00004 2.70603 R17 2.64306 0.00002 -0.00000 0.00006 0.00005 2.64311 R18 2.70223 -0.00002 0.00000 -0.00007 -0.00007 2.70216 R19 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R20 2.58618 0.00002 -0.00000 0.00005 0.00005 2.58623 R21 2.05482 -0.00000 0.00000 -0.00000 -0.00000 2.05482 R22 2.69194 -0.00002 0.00001 -0.00008 -0.00008 2.69187 R23 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 R24 2.58950 0.00001 -0.00001 0.00004 0.00003 2.58953 R25 2.05327 0.00000 0.00000 -0.00000 0.00000 2.05327 R26 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R27 2.29442 -0.00001 -0.00000 -0.00000 -0.00001 2.29441 R28 2.10358 0.00001 0.00000 0.00002 0.00002 2.10360 A1 2.07814 0.00002 -0.00001 0.00012 0.00012 2.07826 A2 2.12440 -0.00004 0.00001 -0.00023 -0.00022 2.12417 A3 2.08063 0.00002 -0.00000 0.00011 0.00010 2.08073 A4 2.11252 0.00000 -0.00000 0.00001 0.00001 2.11253 A5 2.06477 -0.00001 0.00000 -0.00010 -0.00009 2.06467 A6 2.10589 0.00001 0.00000 0.00008 0.00008 2.10597 A7 2.09553 -0.00002 0.00001 -0.00012 -0.00011 2.09541 A8 2.10037 0.00001 -0.00001 0.00006 0.00006 2.10043 A9 2.08727 0.00001 0.00000 0.00006 0.00006 2.08733 A10 2.10721 0.00002 -0.00000 0.00012 0.00011 2.10733 A11 2.08472 -0.00001 0.00000 -0.00002 -0.00002 2.08470 A12 2.09122 -0.00002 0.00000 -0.00009 -0.00009 2.09113 A13 2.11359 0.00000 -0.00001 0.00005 0.00005 2.11364 A14 2.08448 -0.00001 0.00002 -0.00014 -0.00012 2.08436 A15 2.08494 0.00001 -0.00001 0.00009 0.00008 2.08502 A16 2.05933 -0.00003 0.00002 -0.00019 -0.00017 2.05916 A17 2.08077 -0.00004 0.00000 -0.00005 -0.00005 2.08072 A18 2.14308 0.00006 -0.00002 0.00024 0.00022 2.14330 A19 2.11516 0.00005 0.00001 -0.00007 -0.00007 2.11509 A20 2.06797 -0.00001 -0.00004 -0.00001 -0.00006 2.06791 A21 2.09888 0.00003 0.00003 0.00008 0.00012 2.09900 A22 2.07563 -0.00000 -0.00001 0.00010 0.00009 2.07572 A23 2.14767 0.00001 0.00000 -0.00006 -0.00005 2.14762 A24 2.05965 -0.00000 0.00001 -0.00004 -0.00004 2.05961 A25 2.08420 -0.00001 0.00000 -0.00004 -0.00004 2.08416 A26 2.07869 0.00001 -0.00001 0.00007 0.00006 2.07875 A27 2.12028 -0.00000 0.00000 -0.00003 -0.00002 2.12026 A28 2.12862 0.00001 -0.00000 -0.00003 -0.00004 2.12858 A29 2.07733 0.00000 0.00000 0.00008 0.00008 2.07741 A30 2.07722 -0.00001 0.00000 -0.00005 -0.00005 2.07717 A31 2.11144 -0.00000 0.00000 -0.00003 -0.00002 2.11141 A32 2.06458 -0.00000 -0.00000 0.00001 0.00001 2.06459 A33 2.10717 0.00000 0.00000 0.00001 0.00002 2.10719 A34 2.09522 -0.00000 0.00000 -0.00002 -0.00001 2.09521 A35 2.10035 -0.00001 -0.00000 -0.00004 -0.00005 2.10030 A36 2.08761 0.00001 -0.00000 0.00006 0.00006 2.08767 A37 2.10992 -0.00000 -0.00000 0.00000 -0.00000 2.10992 A38 2.08366 0.00001 0.00000 0.00006 0.00006 2.08372 A39 2.08959 -0.00001 0.00000 -0.00006 -0.00006 2.08954 A40 2.11143 0.00000 -0.00000 0.00002 0.00002 2.11145 A41 2.07878 0.00001 -0.00001 0.00010 0.00009 2.07887 A42 2.09283 -0.00002 0.00001 -0.00011 -0.00010 2.09273 A43 2.17574 0.00008 -0.00002 0.00002 0.00000 2.17574 A44 2.01148 0.00010 -0.00000 0.00016 0.00016 2.01164 A45 2.09480 0.00005 0.00002 -0.00019 -0.00017 2.09463 D1 0.00158 0.00004 0.00000 -0.00009 -0.00009 0.00149 D2 -3.13582 -0.00001 0.00000 -0.00011 -0.00011 -3.13593 D3 3.13688 0.00014 0.00002 0.00010 0.00012 3.13699 D4 -0.00053 0.00009 0.00002 0.00008 0.00010 -0.00043 D5 0.00584 -0.00006 -0.00001 0.00001 0.00000 0.00584 D6 -3.13863 -0.00015 0.00000 0.00012 0.00012 -3.13851 D7 -3.12961 -0.00016 -0.00002 -0.00018 -0.00020 -3.12981 D8 0.00910 -0.00025 -0.00002 -0.00007 -0.00008 0.00902 D9 -3.12023 -0.00030 -0.00000 -0.00026 -0.00027 -3.12049 D10 0.01454 -0.00005 -0.00001 -0.00018 -0.00019 0.01435 D11 0.01506 -0.00019 0.00001 -0.00007 -0.00006 0.01500 D12 -3.13336 0.00005 0.00001 0.00001 0.00002 -3.13334 D13 -0.00545 0.00001 -0.00000 0.00007 0.00007 -0.00538 D14 -3.14029 -0.00002 0.00001 0.00002 0.00002 -3.14026 D15 3.13185 0.00006 -0.00000 0.00009 0.00009 3.13194 D16 -0.00298 0.00003 0.00001 0.00003 0.00004 -0.00294 D17 0.00166 -0.00003 0.00001 0.00003 0.00004 0.00170 D18 -3.13174 -0.00001 -0.00001 -0.00005 -0.00006 -3.13180 D19 3.13655 -0.00000 -0.00000 0.00009 0.00009 3.13663 D20 0.00315 0.00002 -0.00002 0.00001 -0.00001 0.00313 D21 0.00608 0.00000 -0.00001 -0.00012 -0.00013 0.00595 D22 -3.11567 0.00005 -0.00001 -0.00025 -0.00026 -3.11593 D23 3.13945 -0.00002 0.00001 -0.00004 -0.00003 3.13942 D24 0.01770 0.00003 0.00001 -0.00017 -0.00016 0.01753 D25 -0.00968 0.00004 0.00001 0.00010 0.00011 -0.00957 D26 3.13490 0.00014 0.00000 -0.00002 -0.00001 3.13488 D27 3.11206 -0.00000 0.00001 0.00023 0.00024 3.11230 D28 -0.02655 0.00009 0.00001 0.00011 0.00012 -0.02643 D29 -0.04704 0.00070 0.00001 0.00018 0.00019 -0.04685 D30 -3.13668 -0.00083 0.00002 0.00029 0.00030 -3.13637 D31 3.09153 0.00061 0.00001 0.00030 0.00031 3.09184 D32 0.00189 -0.00093 0.00002 0.00040 0.00043 0.00232 D33 0.05984 -0.00070 0.00001 -0.00016 -0.00015 0.05969 D34 -3.10562 -0.00061 0.00001 -0.00026 -0.00024 -3.10586 D35 -3.13462 0.00086 -0.00001 -0.00026 -0.00027 -3.13489 D36 -0.01689 0.00095 -0.00000 -0.00036 -0.00036 -0.01726 D37 1.98968 0.00593 0.00000 0.00000 0.00000 1.98968 D38 -1.09978 0.00077 0.00003 0.00010 0.00013 -1.09965 D39 -1.10046 0.00441 0.00001 0.00011 0.00012 -1.10034 D40 2.09327 -0.00076 0.00004 0.00020 0.00025 2.09351 D41 -0.03507 0.00025 -0.00001 0.00002 0.00001 -0.03506 D42 3.11178 0.00015 -0.00002 0.00004 0.00002 3.11180 D43 3.12918 0.00017 -0.00002 0.00011 0.00009 3.12928 D44 -0.00715 0.00007 -0.00002 0.00013 0.00011 -0.00705 D45 -3.11335 -0.00013 0.00001 0.00007 0.00007 -3.11328 D46 0.04688 -0.00009 0.00001 -0.00013 -0.00012 0.04676 D47 0.00458 -0.00004 0.00001 -0.00003 -0.00002 0.00456 D48 -3.11837 0.00000 0.00001 -0.00022 -0.00021 -3.11859 D49 -0.00201 0.00019 0.00000 0.00010 0.00010 -0.00192 D50 -3.13678 -0.00005 0.00000 0.00002 0.00002 -3.13676 D51 3.13420 0.00029 0.00001 0.00007 0.00008 3.13428 D52 -0.00057 0.00005 0.00001 -0.00001 0.00001 -0.00057 D53 0.00421 -0.00004 0.00002 -0.00017 -0.00015 0.00406 D54 -3.13899 0.00000 0.00001 -0.00010 -0.00010 -3.13909 D55 -3.13201 -0.00014 0.00001 -0.00015 -0.00013 -3.13215 D56 0.00797 -0.00010 -0.00000 -0.00008 -0.00008 0.00789 D57 0.00152 -0.00001 -0.00000 0.00009 0.00009 0.00162 D58 3.14017 0.00002 0.00000 0.00009 0.00010 3.14026 D59 -3.13842 -0.00006 0.00001 0.00003 0.00004 -3.13838 D60 0.00022 -0.00003 0.00001 0.00003 0.00004 0.00027 D61 -0.00429 0.00003 -0.00001 0.00002 0.00000 -0.00428 D62 3.13231 0.00001 -0.00002 0.00014 0.00012 3.13244 D63 3.14023 0.00000 -0.00002 0.00002 -0.00000 3.14023 D64 -0.00636 -0.00002 -0.00002 0.00014 0.00012 -0.00623 D65 0.00111 -0.00001 0.00001 -0.00005 -0.00004 0.00107 D66 3.12391 -0.00005 0.00001 0.00015 0.00016 3.12407 D67 -3.13547 0.00002 0.00001 -0.00017 -0.00016 -3.13564 D68 -0.01267 -0.00003 0.00001 0.00002 0.00004 -0.01264 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-6.434133D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4294 -DE/DX = 0.0 ! ! R2 R(1,6) 1.444 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3987 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3692 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.424 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3709 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.432 -DE/DX = 0.0 ! ! R11 R(5,23) 1.086 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4122 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4129 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4989 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4453 -DE/DX = 0.0 ! ! R16 R(8,15) 1.432 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3986 -DE/DX = 0.0 ! ! R18 R(9,12) 1.43 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3685 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4245 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3703 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0841 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2142 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1132 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0688 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.7189 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2113 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0384 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.3025 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6586 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.065 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.3423 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5916 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7345 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4459 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8179 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0999 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.4321 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.4584 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.991 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2192 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.7896 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 121.1896 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.4859 -DE/DX = 0.0 ! ! A21 A(8,7,20) 120.2572 -DE/DX = 0.0 ! ! A22 A(7,8,9) 118.9247 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.0525 -DE/DX = 0.0 ! ! A24 A(9,8,15) 118.0092 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.4161 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.1001 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.4832 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.9608 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0223 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0157 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.9765 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2915 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7319 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.0473 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.3412 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.6112 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.8896 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3849 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.7249 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9759 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.1051 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.9104 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.6609 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 115.2492 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 120.023 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0907 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.6692 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7297 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.0301 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 0.3345 -DE/DX = -0.0001 ! ! D6 D(2,1,6,7) -179.8302 -DE/DX = -0.0002 ! ! D7 D(10,1,6,5) -179.3137 -DE/DX = -0.0002 ! ! D8 D(10,1,6,7) 0.5216 -DE/DX = -0.0003 ! ! D9 D(2,1,10,9) -178.7757 -DE/DX = -0.0003 ! ! D10 D(2,1,10,11) 0.8332 -DE/DX = -0.0001 ! ! D11 D(6,1,10,9) 0.8628 -DE/DX = -0.0002 ! ! D12 D(6,1,10,11) -179.5283 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.3122 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9252 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.442 -DE/DX = 0.0001 ! ! D16 D(26,2,3,25) -0.171 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0949 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.4356 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.7108 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.1803 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3482 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.5147 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8771 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.0141 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.5548 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.6163 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) 178.3079 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.5211 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -2.6952 -DE/DX = 0.0007 ! ! D30 D(1,6,7,20) -179.7184 -DE/DX = -0.0008 ! ! D31 D(5,6,7,8) 177.1317 -DE/DX = 0.0006 ! ! D32 D(5,6,7,20) 0.1086 -DE/DX = -0.0009 ! ! D33 D(6,7,8,9) 3.4287 -DE/DX = -0.0007 ! ! D34 D(6,7,8,15) -177.9387 -DE/DX = -0.0006 ! ! D35 D(20,7,8,9) -179.6004 -DE/DX = 0.0009 ! ! D36 D(20,7,8,15) -0.9679 -DE/DX = 0.001 ! ! D37 D(6,7,20,21) 114.0001 -DE/DX = 0.0059 ! ! D38 D(6,7,20,22) -63.0128 -DE/DX = 0.0008 ! ! D39 D(8,7,20,21) -63.0518 -DE/DX = 0.0044 ! ! D40 D(8,7,20,22) 119.9354 -DE/DX = -0.0008 ! ! D41 D(7,8,9,10) -2.0092 -DE/DX = 0.0003 ! ! D42 D(7,8,9,12) 178.2919 -DE/DX = 0.0002 ! ! D43 D(15,8,9,10) 179.289 -DE/DX = 0.0002 ! ! D44 D(15,8,9,12) -0.4099 -DE/DX = 0.0001 ! ! D45 D(7,8,15,14) -178.3821 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) 2.6861 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) 0.2623 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.6696 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.1153 -DE/DX = 0.0002 ! ! D50 D(8,9,10,11) -179.7243 -DE/DX = -0.0001 ! ! D51 D(12,9,10,1) 179.5761 -DE/DX = 0.0003 ! ! D52 D(12,9,10,11) -0.0328 -DE/DX = 0.0001 ! ! D53 D(8,9,12,13) 0.2413 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.8508 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.4511 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.4567 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) 0.0872 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9184 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.8184 -DE/DX = -0.0001 ! ! D60 D(19,12,13,18) 0.0128 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.2456 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.4683 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.922 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.3642 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0635 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.9868 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.6494 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.7261 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00881475 RMS(Int)= 0.00576308 Iteration 2 RMS(Cart)= 0.00018532 RMS(Int)= 0.00575973 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00575973 Iteration 1 RMS(Cart)= 0.00376610 RMS(Int)= 0.00245686 Iteration 2 RMS(Cart)= 0.00160803 RMS(Int)= 0.00274086 Iteration 3 RMS(Cart)= 0.00068623 RMS(Int)= 0.00300677 Iteration 4 RMS(Cart)= 0.00029281 RMS(Int)= 0.00313946 Iteration 5 RMS(Cart)= 0.00012493 RMS(Int)= 0.00319905 Iteration 6 RMS(Cart)= 0.00005330 RMS(Int)= 0.00322498 Iteration 7 RMS(Cart)= 0.00002274 RMS(Int)= 0.00323613 Iteration 8 RMS(Cart)= 0.00000970 RMS(Int)= 0.00324091 Iteration 9 RMS(Cart)= 0.00000414 RMS(Int)= 0.00324295 Iteration 10 RMS(Cart)= 0.00000177 RMS(Int)= 0.00324382 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00324419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031455 0.022756 0.006824 2 6 0 0.006047 0.031298 1.435722 3 6 0 1.196461 0.080568 2.110426 4 6 0 2.423993 0.117863 1.389485 5 6 0 2.432171 0.106442 0.018709 6 6 0 1.210934 0.064257 -0.727967 7 6 0 1.177071 0.056362 -2.139644 8 6 0 -0.045282 -0.032922 -2.842660 9 6 0 -1.281565 -0.057520 -2.094473 10 6 0 -1.239273 -0.029948 -0.696654 11 1 0 -2.173963 -0.052470 -0.139882 12 6 0 -2.522294 -0.114035 -2.803051 13 6 0 -2.551334 -0.148753 -4.170879 14 6 0 -1.334251 -0.130593 -4.910811 15 6 0 -0.123303 -0.074119 -4.271911 16 1 0 0.793667 -0.078390 -4.850285 17 1 0 -1.369505 -0.167049 -5.996169 18 1 0 -3.499933 -0.192568 -4.698697 19 1 0 -3.444466 -0.129490 -2.227101 20 6 0 2.475621 0.112394 -2.886222 21 8 0 2.865201 -0.739168 -3.659446 22 1 0 3.079885 1.032459 -2.720339 23 1 0 3.381169 0.110354 -0.509199 24 1 0 3.363121 0.147703 1.935043 25 1 0 1.211859 0.085599 3.196662 26 1 0 -0.936690 -0.005611 1.976337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429415 0.000000 3 C 2.436445 1.369211 0.000000 4 C 2.819579 2.419937 1.424072 0.000000 5 C 2.465076 2.810631 2.429594 1.370848 0.000000 6 C 1.444012 2.476770 2.838477 2.440899 1.432035 7 C 2.463531 3.762334 4.250183 3.743440 2.497252 8 C 2.850061 4.279171 5.107628 4.902153 3.787429 9 C 2.446358 3.758738 4.882710 5.089193 4.276009 10 C 1.398743 2.470142 3.718160 4.218216 3.742973 11 H 2.148841 2.691094 4.054793 4.848626 4.611602 12 C 3.757444 4.937694 6.165166 6.488212 5.705932 13 C 4.881845 6.164949 7.318016 7.466098 6.515604 14 C 5.089590 6.488535 7.466382 7.340291 6.208244 15 C 4.280817 5.710071 6.519197 6.211037 4.997246 16 H 4.927734 6.336107 6.974167 6.452225 5.140618 17 H 6.153236 7.560719 8.506607 8.307808 7.120834 18 H 5.849669 7.069166 8.276164 8.500308 7.585063 19 H 4.081941 5.034696 6.355822 6.897804 6.295569 20 C 3.829253 4.978410 5.157882 4.276022 2.905261 21 O 4.734203 5.893141 6.062019 5.140123 3.798867 22 H 4.258797 5.265324 5.271591 4.261142 2.963009 23 H 3.452530 3.896205 3.411198 2.126322 1.085956 24 H 3.905994 3.396000 2.174783 1.086501 2.130894 25 H 3.424157 2.134911 1.086357 2.176281 3.404260 26 H 2.167772 1.087373 2.139098 3.413771 3.897959 6 7 8 9 10 6 C 0.000000 7 C 1.412104 0.000000 8 C 2.461594 1.412922 0.000000 9 C 2.845122 2.461686 1.445263 0.000000 10 C 2.452217 2.815739 2.455802 1.398731 0.000000 11 H 3.437586 3.903884 3.440446 2.148680 1.088185 12 C 4.274898 3.762239 2.478656 1.429925 2.467817 13 C 5.104281 4.250764 2.838641 2.435590 3.715624 14 C 4.900216 3.744471 2.438900 2.817778 4.216429 15 C 3.789311 2.500913 1.431972 2.466390 3.745638 16 H 4.145837 2.740937 2.176341 3.449858 4.624699 17 H 5.870785 4.626850 3.422890 3.904223 5.302887 18 H 6.166436 5.337142 3.924918 3.423650 4.599281 19 H 4.894660 4.626099 3.455821 2.168159 2.686085 20 C 2.501962 1.498917 2.525463 3.843460 4.314499 21 O 3.460586 2.406751 3.104325 4.484356 5.111539 22 H 2.898264 2.216004 3.304037 4.538943 4.886628 23 H 2.181721 2.742137 4.148027 4.927714 4.626371 24 H 3.424981 4.624957 5.871650 6.152416 5.304660 25 H 3.924688 5.336499 6.169916 5.850963 4.602099 26 H 3.454045 4.627431 4.900825 4.085722 2.690173 11 12 13 14 15 11 H 0.000000 12 C 2.686558 0.000000 13 C 4.049767 1.368576 0.000000 14 C 4.844892 2.419581 1.424472 0.000000 15 C 4.612953 2.813236 2.431278 1.370320 0.000000 16 H 5.567350 3.897182 3.414026 2.129419 1.084144 17 H 5.912391 3.395251 2.174566 1.086541 2.129488 18 H 4.749802 2.134343 1.086440 2.176927 3.405555 19 H 2.444707 1.087364 2.139236 3.413987 3.900569 20 C 5.402609 5.003732 5.195077 4.321242 2.951158 21 O 6.184824 5.490838 5.472569 4.423989 3.122269 22 H 5.953044 5.718889 5.933798 5.063147 3.727238 23 H 5.569775 6.337427 6.976363 6.455032 5.145227 24 H 5.916475 7.560168 8.505936 8.307134 7.122544 25 H 4.755563 7.069676 8.276304 8.500620 7.588660 26 H 2.451821 5.036710 6.357345 6.899745 6.301341 16 17 18 19 20 16 H 0.000000 17 H 2.449535 0.000000 18 H 4.297792 2.494556 0.000000 19 H 4.984524 4.302644 2.473023 0.000000 20 C 2.592858 4.953267 6.251826 5.961576 0.000000 21 O 2.479109 4.870352 6.472539 6.498863 1.214416 22 H 3.316240 5.653932 6.979155 6.645342 1.113181 23 H 5.057254 7.263104 8.061838 7.042586 2.543670 24 H 7.259055 9.241262 9.551115 7.983954 4.902397 25 H 8.059475 9.551723 9.198645 7.151562 6.212833 26 H 7.042882 7.985877 7.152709 4.896241 5.941571 21 22 23 24 25 21 O 0.000000 22 H 2.016599 0.000000 23 H 3.303326 2.414578 0.000000 24 H 5.686191 4.747167 2.444594 0.000000 25 H 7.100704 6.276700 4.294174 2.494688 0.000000 26 H 6.837728 6.266516 4.983497 4.302741 2.472605 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9675290 0.4449220 0.3077161 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1310852430 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002650 -0.006720 -0.004052 Rot= 0.999999 -0.000879 -0.000707 -0.001018 Ang= -0.17 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) = -652.839669719 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240160 0.000027803 0.000211291 2 6 -0.000086989 -0.000017803 0.000005187 3 6 0.000009916 0.000008557 0.000018547 4 6 -0.000038780 0.000006868 0.000037424 5 6 -0.000188590 -0.000263670 -0.000075909 6 6 -0.000808079 0.004072302 0.000354172 7 6 0.002052436 -0.004557630 0.000228082 8 6 -0.000041400 -0.000791928 -0.000787175 9 6 0.000063073 0.000112768 -0.000009709 10 6 0.000056628 0.000149681 -0.000018382 11 1 -0.000003510 -0.000071620 0.000004849 12 6 -0.000032147 0.000004889 0.000014811 13 6 -0.000005470 -0.000033269 -0.000051019 14 6 -0.000197482 0.000034337 0.000226880 15 6 0.000103515 -0.000182010 -0.000372315 16 1 -0.000324322 -0.000003877 0.000179044 17 1 0.000012059 0.000046298 0.000003904 18 1 -0.000023561 -0.000007847 0.000020466 19 1 0.000007862 0.000004602 0.000010871 20 6 -0.001733357 0.002037181 -0.000942528 21 8 -0.000640854 0.000979733 -0.001809071 22 1 0.001528060 -0.001624441 0.002799007 23 1 0.000038622 0.000050905 -0.000069065 24 1 0.000001772 0.000036321 0.000004762 25 1 0.000007767 -0.000004959 -0.000006116 26 1 0.000002672 -0.000013191 0.000021993 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557630 RMS 0.000946287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003995643 RMS 0.000534320 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00923 0.01417 0.01509 0.01709 0.01795 Eigenvalues --- 0.01857 0.01912 0.01970 0.01976 0.02062 Eigenvalues --- 0.02081 0.02109 0.02158 0.02172 0.02184 Eigenvalues --- 0.02214 0.02259 0.02418 0.02490 0.02575 Eigenvalues --- 0.02789 0.04479 0.13735 0.13891 0.14900 Eigenvalues --- 0.15415 0.15478 0.15882 0.15980 0.16000 Eigenvalues --- 0.16024 0.16103 0.19404 0.20023 0.21035 Eigenvalues --- 0.21780 0.22040 0.22439 0.22832 0.23601 Eigenvalues --- 0.23927 0.24658 0.24987 0.29897 0.32097 Eigenvalues --- 0.32956 0.34997 0.35125 0.35134 0.35182 Eigenvalues --- 0.35190 0.35232 0.35265 0.35758 0.35955 Eigenvalues --- 0.36860 0.36964 0.38923 0.38990 0.40316 Eigenvalues --- 0.40690 0.41633 0.43785 0.44719 0.46893 Eigenvalues --- 0.48348 0.48924 0.49112 0.50129 0.50484 Eigenvalues --- 0.852011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.94043204D-04 EMin= 9.23406485D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01831290 RMS(Int)= 0.00087968 Iteration 2 RMS(Cart)= 0.00081816 RMS(Int)= 0.00018099 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00018098 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70120 0.00001 0.00000 -0.00029 -0.00029 2.70091 R2 2.72879 -0.00022 0.00000 -0.00042 -0.00042 2.72837 R3 2.64324 -0.00018 0.00000 0.00005 0.00004 2.64328 R4 2.58743 -0.00004 0.00000 0.00001 0.00001 2.58744 R5 2.05484 0.00001 0.00000 -0.00002 -0.00002 2.05482 R6 2.69111 -0.00003 0.00000 -0.00074 -0.00074 2.69037 R7 2.05292 -0.00001 0.00000 -0.00004 -0.00004 2.05288 R8 2.59053 0.00007 0.00000 0.00046 0.00046 2.59099 R9 2.05319 0.00000 0.00000 0.00004 0.00004 2.05323 R10 2.70615 -0.00016 0.00000 0.00038 0.00038 2.70653 R11 2.05216 0.00007 0.00000 -0.00077 -0.00077 2.05139 R12 2.66849 0.00046 0.00000 0.00350 0.00352 2.67201 R13 2.67004 0.00095 0.00000 0.00342 0.00343 2.67347 R14 2.83254 -0.00070 0.00000 -0.00613 -0.00613 2.82641 R15 2.73115 0.00029 0.00000 0.00006 0.00006 2.73121 R16 2.70604 0.00018 0.00000 -0.00015 -0.00015 2.70588 R17 2.64322 0.00004 0.00000 -0.00029 -0.00030 2.64291 R18 2.70217 -0.00002 0.00000 0.00010 0.00010 2.70227 R19 2.05637 0.00001 0.00000 0.00007 0.00007 2.05644 R20 2.58623 -0.00016 0.00000 -0.00037 -0.00037 2.58586 R21 2.05482 -0.00000 0.00000 -0.00002 -0.00002 2.05480 R22 2.69186 -0.00013 0.00000 -0.00032 -0.00032 2.69154 R23 2.05307 0.00001 0.00000 0.00001 0.00001 2.05308 R24 2.58953 0.00012 0.00000 0.00046 0.00046 2.58999 R25 2.05327 -0.00001 0.00000 0.00003 0.00003 2.05330 R26 2.04874 -0.00037 0.00000 -0.00118 -0.00118 2.04755 R27 2.29491 0.00026 0.00000 0.00145 0.00145 2.29636 R28 2.10361 -0.00010 0.00000 -0.00086 -0.00086 2.10275 A1 2.07822 0.00019 0.00000 0.00163 0.00163 2.07985 A2 2.12426 -0.00001 0.00000 -0.00125 -0.00126 2.12300 A3 2.08070 -0.00018 0.00000 -0.00039 -0.00040 2.08031 A4 2.11252 -0.00007 0.00000 -0.00013 -0.00013 2.11239 A5 2.06468 0.00006 0.00000 0.00005 0.00005 2.06473 A6 2.10598 0.00002 0.00000 0.00008 0.00008 2.10606 A7 2.09544 -0.00007 0.00000 -0.00084 -0.00085 2.09459 A8 2.10041 0.00004 0.00000 0.00057 0.00057 2.10099 A9 2.08732 0.00003 0.00000 0.00027 0.00027 2.08759 A10 2.10732 0.00001 0.00000 0.00066 0.00066 2.10798 A11 2.08470 -0.00001 0.00000 -0.00021 -0.00021 2.08449 A12 2.09113 -0.00000 0.00000 -0.00045 -0.00045 2.09068 A13 2.11360 0.00007 0.00000 0.00051 0.00052 2.11412 A14 2.08436 0.00001 0.00000 -0.00187 -0.00187 2.08248 A15 2.08505 -0.00008 0.00000 0.00136 0.00136 2.08641 A16 2.05924 -0.00013 0.00000 -0.00185 -0.00186 2.05738 A17 2.08049 0.00040 0.00000 0.00063 0.00064 2.08113 A18 2.14345 -0.00027 0.00000 0.00121 0.00120 2.14465 A19 2.11590 -0.00023 0.00000 -0.00187 -0.00197 2.11393 A20 2.06797 0.00019 0.00000 -0.00110 -0.00126 2.06671 A21 2.09904 0.00007 0.00000 0.00230 0.00214 2.10118 A22 2.07548 -0.00044 0.00000 -0.00025 -0.00024 2.07524 A23 2.14787 0.00074 0.00000 0.00170 0.00169 2.14955 A24 2.05964 -0.00030 0.00000 -0.00154 -0.00155 2.05808 A25 2.08420 0.00029 0.00000 0.00028 0.00028 2.08448 A26 2.07872 0.00017 0.00000 0.00172 0.00173 2.08045 A27 2.12026 -0.00047 0.00000 -0.00201 -0.00201 2.11824 A28 2.12876 0.00018 0.00000 0.00100 0.00098 2.12974 A29 2.07733 -0.00009 0.00000 -0.00072 -0.00071 2.07662 A30 2.07709 -0.00009 0.00000 -0.00030 -0.00029 2.07680 A31 2.11143 0.00005 0.00000 -0.00041 -0.00041 2.11102 A32 2.06458 -0.00004 0.00000 -0.00001 -0.00001 2.06457 A33 2.10718 -0.00001 0.00000 0.00042 0.00042 2.10760 A34 2.09521 -0.00009 0.00000 -0.00100 -0.00101 2.09420 A35 2.10030 0.00001 0.00000 0.00057 0.00057 2.10088 A36 2.08767 0.00007 0.00000 0.00043 0.00043 2.08810 A37 2.10991 0.00018 0.00000 0.00133 0.00133 2.11124 A38 2.08372 -0.00007 0.00000 -0.00050 -0.00050 2.08322 A39 2.08954 -0.00010 0.00000 -0.00083 -0.00083 2.08871 A40 2.11144 -0.00000 0.00000 -0.00009 -0.00009 2.11135 A41 2.07888 0.00003 0.00000 -0.00043 -0.00044 2.07844 A42 2.09271 -0.00002 0.00000 0.00053 0.00053 2.09324 A43 2.17588 0.00052 0.00000 0.00504 0.00381 2.17969 A44 2.01190 -0.00034 0.00000 -0.00171 -0.00294 2.00896 A45 2.09475 -0.00013 0.00000 -0.00022 -0.00145 2.09330 D1 0.00220 0.00004 0.00000 -0.00126 -0.00126 0.00094 D2 -3.13603 0.00000 0.00000 0.00025 0.00025 -3.13578 D3 3.13939 0.00011 0.00000 -0.00475 -0.00475 3.13465 D4 0.00117 0.00007 0.00000 -0.00324 -0.00324 -0.00207 D5 0.00473 -0.00004 0.00000 0.00317 0.00316 0.00790 D6 -3.14125 -0.00013 0.00000 0.00092 0.00093 -3.14032 D7 -3.13257 -0.00010 0.00000 0.00657 0.00657 -3.12601 D8 0.00463 -0.00020 0.00000 0.00433 0.00433 0.00896 D9 -3.12560 -0.00017 0.00000 0.00816 0.00817 -3.11744 D10 0.01350 -0.00006 0.00000 0.00280 0.00279 0.01630 D11 0.01159 -0.00010 0.00000 0.00467 0.00468 0.01627 D12 -3.13249 0.00001 0.00000 -0.00069 -0.00069 -3.13318 D13 -0.00525 -0.00001 0.00000 -0.00069 -0.00069 -0.00594 D14 -3.14057 -0.00002 0.00000 0.00023 0.00022 -3.14035 D15 3.13289 0.00003 0.00000 -0.00224 -0.00224 3.13065 D16 -0.00243 0.00002 0.00000 -0.00132 -0.00132 -0.00375 D17 0.00115 -0.00003 0.00000 0.00066 0.00066 0.00182 D18 -3.13192 -0.00002 0.00000 0.00110 0.00110 -3.13082 D19 3.13652 -0.00001 0.00000 -0.00025 -0.00025 3.13627 D20 0.00345 -0.00000 0.00000 0.00019 0.00019 0.00364 D21 0.00605 0.00004 0.00000 0.00138 0.00138 0.00743 D22 -3.11499 0.00002 0.00000 0.00103 0.00103 -3.11396 D23 3.13909 0.00003 0.00000 0.00094 0.00094 3.14004 D24 0.01805 0.00001 0.00000 0.00059 0.00059 0.01864 D25 -0.00886 -0.00000 0.00000 -0.00326 -0.00325 -0.01211 D26 3.13729 0.00009 0.00000 -0.00093 -0.00093 3.13636 D27 3.11218 0.00002 0.00000 -0.00295 -0.00294 3.10924 D28 -0.02486 0.00011 0.00000 -0.00061 -0.00062 -0.02547 D29 -0.03451 0.00047 0.00000 -0.01496 -0.01495 -0.04946 D30 3.13207 -0.00073 0.00000 0.01583 0.01579 -3.13533 D31 3.10247 0.00038 0.00000 -0.01733 -0.01731 3.08516 D32 -0.01413 -0.00082 0.00000 0.01346 0.01343 -0.00070 D33 0.04734 -0.00046 0.00000 0.01641 0.01640 0.06374 D34 -3.11657 -0.00042 0.00000 0.01137 0.01135 -3.10521 D35 -3.11968 0.00076 0.00000 -0.01497 -0.01499 -3.13467 D36 -0.00040 0.00080 0.00000 -0.02001 -0.02004 -0.02044 D37 2.09439 0.00259 0.00000 0.00000 0.00001 2.09440 D38 -1.08623 0.00400 0.00000 0.09278 0.09274 -0.99350 D39 -1.02246 0.00141 0.00000 0.03054 0.03057 -0.99189 D40 2.08010 0.00281 0.00000 0.12332 0.12330 2.20340 D41 -0.03060 0.00015 0.00000 -0.00733 -0.00734 -0.03794 D42 3.11453 0.00010 0.00000 -0.00521 -0.00521 3.10932 D43 3.13217 0.00009 0.00000 -0.00258 -0.00260 3.12957 D44 -0.00588 0.00005 0.00000 -0.00046 -0.00047 -0.00635 D45 -3.11568 -0.00005 0.00000 0.00503 0.00503 -3.11065 D46 0.04521 -0.00005 0.00000 0.00475 0.00475 0.04996 D47 0.00379 -0.00001 0.00000 0.00004 0.00005 0.00383 D48 -3.11851 -0.00001 0.00000 -0.00023 -0.00023 -3.11874 D49 0.00146 0.00013 0.00000 -0.00315 -0.00316 -0.00170 D50 -3.13765 0.00002 0.00000 0.00222 0.00222 -3.13543 D51 3.13943 0.00018 0.00000 -0.00532 -0.00533 3.13410 D52 0.00032 0.00007 0.00000 0.00005 0.00004 0.00037 D53 0.00334 -0.00004 0.00000 0.00096 0.00096 0.00430 D54 -3.13898 -0.00000 0.00000 0.00062 0.00062 -3.13836 D55 -3.13464 -0.00009 0.00000 0.00312 0.00313 -3.13151 D56 0.00623 -0.00005 0.00000 0.00278 0.00279 0.00901 D57 0.00147 -0.00000 0.00000 -0.00100 -0.00100 0.00047 D58 3.14058 0.00002 0.00000 -0.00066 -0.00066 3.13992 D59 -3.13937 -0.00004 0.00000 -0.00066 -0.00065 -3.14003 D60 -0.00026 -0.00002 0.00000 -0.00032 -0.00031 -0.00058 D61 -0.00372 0.00004 0.00000 0.00057 0.00057 -0.00315 D62 3.13258 0.00003 0.00000 0.00097 0.00096 3.13354 D63 3.14034 0.00002 0.00000 0.00023 0.00023 3.14057 D64 -0.00655 0.00000 0.00000 0.00063 0.00063 -0.00592 D65 0.00098 -0.00004 0.00000 -0.00009 -0.00009 0.00089 D66 3.12313 -0.00004 0.00000 0.00018 0.00018 3.12330 D67 -3.13530 -0.00002 0.00000 -0.00048 -0.00049 -3.13578 D68 -0.01315 -0.00002 0.00000 -0.00022 -0.00022 -0.01337 Item Value Threshold Converged? Maximum Force 0.003663 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.140484 0.001800 NO RMS Displacement 0.018286 0.001200 NO Predicted change in Energy=-3.567314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029876 0.031616 0.002776 2 6 0 0.006627 0.032184 1.431572 3 6 0 1.196669 0.077545 2.107211 4 6 0 2.423696 0.117812 1.386343 5 6 0 2.432396 0.113970 0.015282 6 6 0 1.211582 0.078597 -0.732822 7 6 0 1.177217 0.079674 -2.146369 8 6 0 -0.046834 -0.024206 -2.848076 9 6 0 -1.281867 -0.052298 -2.097887 10 6 0 -1.237864 -0.022699 -0.700322 11 1 0 -2.171851 -0.050006 -0.142512 12 6 0 -2.524664 -0.116950 -2.802241 13 6 0 -2.557392 -0.157338 -4.169633 14 6 0 -1.341922 -0.135725 -4.911793 15 6 0 -0.129036 -0.070986 -4.276842 16 1 0 0.785884 -0.072593 -4.857300 17 1 0 -1.379545 -0.175819 -5.996959 18 1 0 -3.506953 -0.207944 -4.695119 19 1 0 -3.444880 -0.134287 -2.223238 20 6 0 2.474408 0.120476 -2.889785 21 8 0 2.855973 -0.730331 -3.669019 22 1 0 3.131275 0.984916 -2.645998 23 1 0 3.382240 0.119073 -0.510257 24 1 0 3.362913 0.143468 1.932006 25 1 0 1.212083 0.076335 3.193438 26 1 0 -0.936394 -0.009066 1.971358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429262 0.000000 3 C 2.436220 1.369214 0.000000 4 C 2.818102 2.419008 1.423681 0.000000 5 C 2.463681 2.810146 2.429921 1.371094 0.000000 6 C 1.443790 2.477634 2.840073 2.441643 1.432236 7 C 2.465402 3.764863 4.253625 3.746361 2.499878 8 C 2.851449 4.280353 5.109944 4.904487 3.790052 9 C 2.446898 3.758248 4.882914 5.089204 4.276550 10 C 1.398762 2.469158 3.717425 4.216745 3.741869 11 H 2.148448 2.688915 4.052710 4.846093 4.609868 12 C 3.756882 4.935063 6.163511 6.487343 5.706506 13 C 4.881909 6.163084 7.317576 7.466981 6.518060 14 C 5.089445 6.487299 7.467017 7.342389 6.211594 15 C 4.281996 5.710957 6.521939 6.214800 5.001747 16 H 4.929165 6.337833 6.978231 6.457690 5.146636 17 H 6.153166 7.559617 8.507564 8.310476 7.124740 18 H 5.849588 7.066771 8.275099 8.500759 7.587317 19 H 4.079818 5.029736 6.351507 6.894404 6.294043 20 C 3.827041 4.977134 5.157948 4.276429 2.905378 21 O 4.731889 5.892048 6.063893 5.144210 3.803464 22 H 4.232925 5.224720 5.211432 4.184771 2.886068 23 H 3.451578 3.895255 3.410218 2.125064 1.085551 24 H 3.904543 3.395214 2.174317 1.086524 2.130860 25 H 3.424147 2.135239 1.086336 2.176079 3.404593 26 H 2.167659 1.087363 2.139139 3.412997 3.897450 6 7 8 9 10 6 C 0.000000 7 C 1.413965 0.000000 8 C 2.463428 1.414738 0.000000 9 C 2.845668 2.463100 1.445296 0.000000 10 C 2.451755 2.816762 2.455891 1.398570 0.000000 11 H 3.436950 3.904935 3.440413 2.148387 1.088223 12 C 4.275543 3.764672 2.479989 1.429979 2.466333 13 C 5.106124 4.254066 2.840271 2.435186 3.714215 14 C 4.902052 3.747002 2.438979 2.815783 4.214271 15 C 3.792058 2.503579 1.431893 2.465201 3.744773 16 H 4.149144 2.743260 2.175486 3.448241 4.623690 17 H 5.872802 4.629185 3.422655 3.902251 5.300743 18 H 6.168183 5.340440 3.926545 3.423573 4.597987 19 H 4.893802 4.627685 3.456770 2.168192 2.683774 20 C 2.499794 1.495672 2.525734 3.842728 4.312216 21 O 3.461162 2.406822 3.098201 4.477713 5.106213 22 H 2.857774 2.210754 3.340589 4.566406 4.887772 23 H 2.182414 2.746005 4.152647 4.929892 4.626185 24 H 3.425455 4.627578 5.873983 6.152426 5.303199 25 H 3.926261 5.339922 6.172104 5.851021 4.601458 26 H 3.454573 4.629352 4.900866 4.084112 2.688670 11 12 13 14 15 11 H 0.000000 12 C 2.683862 0.000000 13 C 4.046957 1.368380 0.000000 14 C 4.841711 2.418561 1.424302 0.000000 15 C 4.611530 2.813467 2.432255 1.370565 0.000000 16 H 5.565782 3.896789 3.414317 2.129440 1.083518 17 H 5.909156 3.394258 2.174117 1.086558 2.129217 18 H 4.746964 2.134516 1.086446 2.177045 3.406471 19 H 2.440722 1.087355 2.139303 3.413320 3.900784 20 C 5.400398 5.005473 5.199443 4.326492 2.956096 21 O 6.178844 5.484414 5.466577 4.418186 3.116803 22 H 5.954968 5.764388 5.998928 5.138010 3.795287 23 H 5.568820 6.340380 6.981882 6.461900 5.152897 24 H 5.913939 7.559397 8.507085 8.309694 7.126675 25 H 4.753477 7.067447 8.275165 8.500746 7.591138 26 H 2.448771 5.032046 6.353061 6.896249 6.300449 16 17 18 19 20 16 H 0.000000 17 H 2.449195 0.000000 18 H 4.298031 2.494331 0.000000 19 H 4.984119 4.302128 2.473757 0.000000 20 C 2.599905 4.959362 6.256499 5.962143 0.000000 21 O 2.475863 4.864812 6.466267 6.492018 1.215184 22 H 3.392498 5.737921 7.048963 6.684096 1.112727 23 H 5.067010 7.270864 8.067280 7.043299 2.546825 24 H 7.265153 9.244530 9.551824 7.980554 4.903023 25 H 8.063387 9.552147 9.196709 7.146471 6.212971 26 H 7.042787 7.982372 7.147674 4.889051 5.939786 21 22 23 24 25 21 O 0.000000 22 H 2.016044 0.000000 23 H 3.313039 2.318202 0.000000 24 H 5.691397 4.660452 2.442461 0.000000 25 H 7.102563 6.213519 4.292873 2.494351 0.000000 26 H 6.834920 6.233290 4.982513 4.302192 2.473202 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9683282 0.4447234 0.3076835 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1327141938 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000321 0.005053 -0.004952 Rot= 1.000000 -0.000165 -0.000436 -0.000765 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.840015161 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068996 -0.000077477 -0.000150219 2 6 0.000036259 0.000021514 0.000102292 3 6 -0.000095431 0.000027814 0.000043111 4 6 -0.000019925 -0.000029733 -0.000072523 5 6 -0.000085887 0.000021608 0.000043282 6 6 0.000028753 0.004672356 -0.000179804 7 6 -0.000984532 -0.005455147 -0.002047067 8 6 -0.000094009 0.000015775 0.000103272 9 6 0.000004398 0.000007024 -0.000075184 10 6 0.000066419 0.000025596 0.000180527 11 1 -0.000012053 -0.000001103 -0.000016901 12 6 0.000023004 0.000002221 0.000101720 13 6 0.000073415 0.000018866 -0.000091108 14 6 -0.000045955 -0.000025362 0.000033085 15 6 -0.000002888 -0.000008339 0.000027797 16 1 0.000012114 0.000006248 -0.000024491 17 1 0.000020328 0.000004562 -0.000007086 18 1 -0.000001801 0.000010365 0.000015898 19 1 0.000003175 -0.000018848 0.000009618 20 6 0.003726494 -0.002110140 0.006484571 21 8 -0.002582247 0.002932725 -0.004389710 22 1 0.000013546 -0.000050190 -0.000100025 23 1 0.000010666 0.000015535 0.000049530 24 1 0.000008440 -0.000002444 -0.000026215 25 1 -0.000022999 -0.000009715 -0.000000488 26 1 -0.000010289 0.000006289 -0.000013886 ------------------------------------------------------------------- Cartesian Forces: Max 0.006484571 RMS 0.001395488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006343849 RMS 0.000706929 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.45D-04 DEPred=-3.57D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.0773D+00 4.9564D-01 Trust test= 9.68D-01 RLast= 1.65D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00944 0.01422 0.01514 0.01709 0.01795 Eigenvalues --- 0.01858 0.01913 0.01970 0.01976 0.02062 Eigenvalues --- 0.02081 0.02109 0.02158 0.02173 0.02185 Eigenvalues --- 0.02214 0.02263 0.02418 0.02491 0.02576 Eigenvalues --- 0.02790 0.04540 0.13736 0.13891 0.14889 Eigenvalues --- 0.15412 0.15484 0.15882 0.15979 0.16000 Eigenvalues --- 0.16023 0.16103 0.19382 0.20017 0.21035 Eigenvalues --- 0.21787 0.22038 0.22437 0.22831 0.23585 Eigenvalues --- 0.23925 0.24665 0.25015 0.29889 0.32130 Eigenvalues --- 0.32957 0.34997 0.35125 0.35134 0.35181 Eigenvalues --- 0.35190 0.35232 0.35265 0.35759 0.35955 Eigenvalues --- 0.36858 0.36966 0.38922 0.38988 0.40313 Eigenvalues --- 0.40687 0.41634 0.43783 0.44701 0.46893 Eigenvalues --- 0.48347 0.48921 0.49113 0.50154 0.50483 Eigenvalues --- 0.852001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.19716939D-06 EMin= 9.44466976D-03 Quartic linear search produced a step of -0.01055. Iteration 1 RMS(Cart)= 0.00082660 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000189 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70091 0.00004 0.00000 0.00016 0.00017 2.70108 R2 2.72837 0.00011 0.00000 0.00035 0.00036 2.72872 R3 2.64328 -0.00016 -0.00000 -0.00045 -0.00045 2.64283 R4 2.58744 -0.00012 -0.00000 -0.00028 -0.00028 2.58716 R5 2.05482 0.00000 0.00000 0.00001 0.00001 2.05483 R6 2.69037 0.00005 0.00001 0.00016 0.00017 2.69054 R7 2.05288 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R8 2.59099 -0.00001 -0.00000 -0.00008 -0.00008 2.59091 R9 2.05323 -0.00001 -0.00000 -0.00002 -0.00002 2.05322 R10 2.70653 -0.00003 -0.00000 -0.00004 -0.00004 2.70649 R11 2.05139 -0.00001 0.00001 -0.00004 -0.00003 2.05137 R12 2.67201 -0.00003 -0.00004 -0.00017 -0.00021 2.67180 R13 2.67347 -0.00001 -0.00004 0.00021 0.00017 2.67364 R14 2.82641 0.00003 0.00006 -0.00011 -0.00004 2.82637 R15 2.73121 -0.00005 -0.00000 -0.00016 -0.00016 2.73105 R16 2.70588 -0.00001 0.00000 -0.00009 -0.00008 2.70580 R17 2.64291 -0.00002 0.00000 0.00001 0.00001 2.64293 R18 2.70227 -0.00007 -0.00000 -0.00023 -0.00023 2.70204 R19 2.05644 0.00000 -0.00000 0.00001 0.00001 2.05645 R20 2.58586 0.00006 0.00000 0.00015 0.00015 2.58602 R21 2.05480 0.00000 0.00000 0.00000 0.00000 2.05481 R22 2.69154 -0.00005 0.00000 -0.00020 -0.00019 2.69135 R23 2.05308 -0.00001 -0.00000 -0.00001 -0.00001 2.05307 R24 2.58999 -0.00003 -0.00000 0.00001 0.00001 2.59000 R25 2.05330 0.00001 -0.00000 0.00002 0.00001 2.05331 R26 2.04755 0.00002 0.00001 0.00003 0.00004 2.04759 R27 2.29636 -0.00005 -0.00002 -0.00004 -0.00005 2.29631 R28 2.10275 -0.00005 0.00001 -0.00016 -0.00016 2.10259 A1 2.07985 0.00008 -0.00002 0.00040 0.00039 2.08024 A2 2.12300 -0.00016 0.00001 -0.00071 -0.00069 2.12231 A3 2.08031 0.00008 0.00000 0.00031 0.00031 2.08062 A4 2.11239 -0.00000 0.00000 0.00001 0.00002 2.11240 A5 2.06473 -0.00002 -0.00000 -0.00016 -0.00016 2.06456 A6 2.10606 0.00002 -0.00000 0.00015 0.00015 2.10621 A7 2.09459 -0.00006 0.00001 -0.00035 -0.00034 2.09425 A8 2.10099 0.00001 -0.00001 0.00006 0.00005 2.10103 A9 2.08759 0.00005 -0.00000 0.00029 0.00029 2.08787 A10 2.10798 0.00007 -0.00001 0.00034 0.00033 2.10831 A11 2.08449 -0.00001 0.00000 -0.00000 -0.00000 2.08449 A12 2.09068 -0.00006 0.00000 -0.00033 -0.00033 2.09035 A13 2.11412 0.00003 -0.00001 0.00018 0.00017 2.11429 A14 2.08248 -0.00007 0.00002 -0.00045 -0.00044 2.08205 A15 2.08641 0.00004 -0.00001 0.00028 0.00027 2.08667 A16 2.05738 -0.00013 0.00002 -0.00059 -0.00057 2.05681 A17 2.08113 -0.00007 -0.00001 -0.00010 -0.00011 2.08102 A18 2.14465 0.00020 -0.00001 0.00069 0.00068 2.14534 A19 2.11393 -0.00000 0.00002 -0.00027 -0.00025 2.11369 A20 2.06671 0.00014 0.00001 0.00048 0.00049 2.06721 A21 2.10118 -0.00006 -0.00002 -0.00025 -0.00027 2.10091 A22 2.07524 0.00005 0.00000 0.00026 0.00026 2.07550 A23 2.14955 -0.00005 -0.00002 -0.00020 -0.00022 2.14933 A24 2.05808 0.00001 0.00002 -0.00006 -0.00005 2.05804 A25 2.08448 0.00000 -0.00000 -0.00002 -0.00002 2.08446 A26 2.08045 0.00001 -0.00002 0.00015 0.00013 2.08058 A27 2.11824 -0.00002 0.00002 -0.00013 -0.00011 2.11813 A28 2.12974 -0.00003 -0.00001 -0.00018 -0.00019 2.12954 A29 2.07662 0.00004 0.00001 0.00027 0.00028 2.07690 A30 2.07680 -0.00001 0.00000 -0.00009 -0.00009 2.07671 A31 2.11102 -0.00002 0.00000 -0.00010 -0.00009 2.11093 A32 2.06457 0.00000 0.00000 0.00004 0.00004 2.06460 A33 2.10760 0.00002 -0.00000 0.00006 0.00006 2.10766 A34 2.09420 0.00001 0.00001 0.00000 0.00001 2.09422 A35 2.10088 -0.00002 -0.00001 -0.00012 -0.00013 2.10075 A36 2.08810 0.00001 -0.00000 0.00012 0.00012 2.08822 A37 2.11124 -0.00001 -0.00001 -0.00000 -0.00001 2.11123 A38 2.08322 0.00003 0.00001 0.00016 0.00017 2.08339 A39 2.08871 -0.00002 0.00001 -0.00016 -0.00015 2.08856 A40 2.11135 0.00000 0.00000 0.00001 0.00001 2.11136 A41 2.07844 0.00001 0.00000 0.00017 0.00018 2.07862 A42 2.09324 -0.00002 -0.00001 -0.00018 -0.00018 2.09306 A43 2.17969 0.00012 -0.00004 0.00001 -0.00001 2.17967 A44 2.00896 0.00017 0.00003 0.00060 0.00065 2.00961 A45 2.09330 -0.00003 0.00002 -0.00062 -0.00059 2.09271 D1 0.00094 0.00003 0.00001 -0.00058 -0.00057 0.00037 D2 -3.13578 -0.00002 -0.00000 -0.00056 -0.00057 -3.13634 D3 3.13465 0.00015 0.00005 0.00035 0.00040 3.13505 D4 -0.00207 0.00010 0.00003 0.00037 0.00040 -0.00167 D5 0.00790 -0.00006 -0.00003 0.00038 0.00034 0.00824 D6 -3.14032 -0.00015 -0.00001 0.00071 0.00070 -3.13962 D7 -3.12601 -0.00018 -0.00007 -0.00053 -0.00060 -3.12660 D8 0.00896 -0.00027 -0.00005 -0.00019 -0.00024 0.00873 D9 -3.11744 -0.00032 -0.00009 -0.00076 -0.00085 -3.11828 D10 0.01630 -0.00006 -0.00003 -0.00066 -0.00069 0.01560 D11 0.01627 -0.00020 -0.00005 0.00017 0.00012 0.01639 D12 -3.13318 0.00006 0.00001 0.00027 0.00027 -3.13291 D13 -0.00594 0.00001 0.00001 0.00020 0.00021 -0.00573 D14 -3.14035 -0.00001 -0.00000 0.00029 0.00029 -3.14006 D15 3.13065 0.00006 0.00002 0.00019 0.00021 3.13086 D16 -0.00375 0.00004 0.00001 0.00028 0.00029 -0.00346 D17 0.00182 -0.00002 -0.00001 0.00039 0.00038 0.00220 D18 -3.13082 -0.00001 -0.00001 -0.00005 -0.00006 -3.13088 D19 3.13627 -0.00000 0.00000 0.00030 0.00030 3.13657 D20 0.00364 0.00001 -0.00000 -0.00014 -0.00014 0.00350 D21 0.00743 -0.00001 -0.00001 -0.00058 -0.00060 0.00684 D22 -3.11396 0.00004 -0.00001 -0.00074 -0.00075 -3.11471 D23 3.14004 -0.00002 -0.00001 -0.00014 -0.00015 3.13988 D24 0.01864 0.00003 -0.00001 -0.00030 -0.00030 0.01834 D25 -0.01211 0.00005 0.00003 0.00020 0.00023 -0.01188 D26 3.13636 0.00015 0.00001 -0.00015 -0.00014 3.13622 D27 3.10924 -0.00000 0.00003 0.00034 0.00038 3.10961 D28 -0.02547 0.00010 0.00001 0.00000 0.00001 -0.02547 D29 -0.04946 0.00075 0.00016 0.00010 0.00026 -0.04921 D30 -3.13533 -0.00088 -0.00017 0.00094 0.00077 -3.13456 D31 3.08516 0.00065 0.00018 0.00045 0.00063 3.08579 D32 -0.00070 -0.00098 -0.00014 0.00128 0.00114 0.00044 D33 0.06374 -0.00075 -0.00017 0.00004 -0.00013 0.06361 D34 -3.10521 -0.00065 -0.00012 -0.00006 -0.00018 -3.10539 D35 -3.13467 0.00092 0.00016 -0.00079 -0.00063 -3.13531 D36 -0.02044 0.00102 0.00021 -0.00089 -0.00068 -0.02112 D37 2.09440 0.00634 -0.00000 0.00000 -0.00000 2.09440 D38 -0.99350 0.00077 -0.00098 0.00008 -0.00090 -0.99440 D39 -0.99189 0.00473 -0.00032 0.00083 0.00051 -0.99138 D40 2.20340 -0.00085 -0.00130 0.00091 -0.00039 2.20301 D41 -0.03794 0.00027 0.00008 -0.00007 0.00001 -0.03794 D42 3.10932 0.00016 0.00005 -0.00006 -0.00001 3.10931 D43 3.12957 0.00018 0.00003 0.00002 0.00005 3.12962 D44 -0.00635 0.00007 0.00000 0.00003 0.00004 -0.00631 D45 -3.11065 -0.00014 -0.00005 0.00019 0.00013 -3.11052 D46 0.04996 -0.00010 -0.00005 -0.00013 -0.00018 0.04978 D47 0.00383 -0.00004 -0.00000 0.00010 0.00010 0.00393 D48 -3.11874 0.00000 0.00000 -0.00022 -0.00022 -3.11896 D49 -0.00170 0.00020 0.00003 -0.00004 -0.00001 -0.00170 D50 -3.13543 -0.00006 -0.00002 -0.00014 -0.00016 -3.13559 D51 3.13410 0.00031 0.00006 -0.00005 0.00001 3.13411 D52 0.00037 0.00005 -0.00000 -0.00015 -0.00015 0.00022 D53 0.00430 -0.00005 -0.00001 -0.00027 -0.00028 0.00403 D54 -3.13836 -0.00000 -0.00001 -0.00038 -0.00039 -3.13875 D55 -3.13151 -0.00016 -0.00003 -0.00026 -0.00029 -3.13180 D56 0.00901 -0.00011 -0.00003 -0.00037 -0.00040 0.00861 D57 0.00047 0.00000 0.00001 0.00037 0.00038 0.00084 D58 3.13992 0.00003 0.00001 0.00016 0.00016 3.14008 D59 -3.14003 -0.00005 0.00001 0.00048 0.00049 -3.13954 D60 -0.00058 -0.00002 0.00000 0.00027 0.00028 -0.00030 D61 -0.00315 0.00003 -0.00001 -0.00024 -0.00024 -0.00339 D62 3.13354 0.00001 -0.00001 0.00008 0.00007 3.13361 D63 3.14057 0.00000 -0.00000 -0.00003 -0.00003 3.14054 D64 -0.00592 -0.00002 -0.00001 0.00029 0.00028 -0.00564 D65 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 D66 3.12330 -0.00005 -0.00000 0.00032 0.00032 3.12363 D67 -3.13578 0.00001 0.00001 -0.00032 -0.00031 -3.13609 D68 -0.01337 -0.00003 0.00000 0.00001 0.00001 -0.01336 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004450 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-6.232439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029486 0.030882 0.002498 2 6 0 0.006377 0.032128 1.431397 3 6 0 1.195975 0.077849 2.107496 4 6 0 2.423162 0.118071 1.386718 5 6 0 2.432470 0.114278 0.015705 6 6 0 1.212153 0.078270 -0.733140 7 6 0 1.177691 0.079515 -2.146574 8 6 0 -0.046662 -0.024292 -2.847949 9 6 0 -1.281573 -0.052638 -2.097734 10 6 0 -1.237458 -0.023347 -0.700160 11 1 0 -2.171455 -0.050696 -0.142363 12 6 0 -2.524397 -0.117203 -2.801803 13 6 0 -2.557271 -0.156954 -4.169292 14 6 0 -1.341969 -0.135214 -4.911527 15 6 0 -0.129014 -0.070699 -4.276673 16 1 0 0.785754 -0.071912 -4.857410 17 1 0 -1.379541 -0.174729 -5.996724 18 1 0 -3.506948 -0.207349 -4.694573 19 1 0 -3.444510 -0.135101 -2.222651 20 6 0 2.474466 0.119703 -2.890705 21 8 0 2.855124 -0.731222 -3.670210 22 1 0 3.131971 0.983954 -2.648353 23 1 0 3.382757 0.120062 -0.508994 24 1 0 3.362299 0.144079 1.932485 25 1 0 1.210948 0.076884 3.193726 26 1 0 -0.936976 -0.008903 1.970626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429350 0.000000 3 C 2.436180 1.369066 0.000000 4 C 2.817649 2.418725 1.423772 0.000000 5 C 2.463403 2.810135 2.430193 1.371050 0.000000 6 C 1.443979 2.478154 2.840682 2.441706 1.432215 7 C 2.465390 3.765116 4.254109 3.746577 2.500226 8 C 2.851033 4.280047 5.109894 4.904356 3.790226 9 C 2.446563 3.757761 4.882543 5.088773 4.276517 10 C 1.398523 2.468550 3.716822 4.216065 3.741627 11 H 2.148412 2.688222 4.051910 4.845315 4.609591 12 C 3.756410 4.934278 6.162826 6.486710 5.706353 13 C 4.881476 6.162448 7.317107 7.466566 6.518073 14 C 5.088992 6.486812 7.466809 7.342225 6.211783 15 C 4.281534 5.710602 6.521907 6.214760 5.001993 16 H 4.928883 6.337772 6.978583 6.458044 5.147192 17 H 6.152690 7.559137 8.507377 8.310326 7.124904 18 H 5.849100 7.065997 8.274476 8.500248 7.587282 19 H 4.079367 5.028783 6.350560 6.893564 6.293753 20 C 3.827307 4.977921 5.159292 4.277731 2.906718 21 O 4.731866 5.892746 6.065414 5.145912 3.805190 22 H 4.234402 5.226822 5.214135 4.187358 2.888398 23 H 3.451518 3.895227 3.410252 2.124747 1.085536 24 H 3.904083 3.394972 2.174391 1.086516 2.130614 25 H 3.424139 2.135134 1.086334 2.176336 3.404899 26 H 2.167637 1.087367 2.139097 3.412858 3.897442 6 7 8 9 10 6 C 0.000000 7 C 1.413855 0.000000 8 C 2.463240 1.414829 0.000000 9 C 2.845685 2.463296 1.445210 0.000000 10 C 2.451940 2.817026 2.455808 1.398577 0.000000 11 H 3.437216 3.905201 3.440296 2.148341 1.088226 12 C 4.275439 3.764768 2.479906 1.429858 2.466155 13 C 5.105979 4.254085 2.840194 2.435085 3.714113 14 C 4.901840 3.746967 2.438950 2.815652 4.214149 15 C 3.791774 2.503471 1.431848 2.465055 3.744641 16 H 4.148972 2.743205 2.175573 3.448192 4.623686 17 H 5.872496 4.629010 3.422570 3.902132 5.300632 18 H 6.168018 5.340452 3.926463 3.423420 4.597801 19 H 4.893739 4.627806 3.456682 2.168110 2.683570 20 C 2.500047 1.495651 2.525598 3.842698 4.312462 21 O 3.461359 2.406770 3.097777 4.477211 5.106027 22 H 2.859022 2.211109 3.340675 4.566955 4.888969 23 H 2.182547 2.746932 4.153609 4.930507 4.626392 24 H 3.425349 4.627678 5.873833 6.151984 5.302511 25 H 3.926867 5.340405 6.172006 5.850555 4.600771 26 H 3.454954 4.629359 4.900159 4.083162 2.687675 11 12 13 14 15 11 H 0.000000 12 C 2.683581 0.000000 13 C 4.046764 1.368462 0.000000 14 C 4.841499 2.418553 1.424199 0.000000 15 C 4.611343 2.813408 2.432159 1.370569 0.000000 16 H 5.565717 3.896752 3.414170 2.129352 1.083540 17 H 5.908981 3.394338 2.174137 1.086566 2.129135 18 H 4.746651 2.134505 1.086438 2.177018 3.406428 19 H 2.440367 1.087357 2.139412 3.413317 3.900727 20 C 5.400648 5.005263 5.199009 4.325954 2.955549 21 O 6.178617 5.483648 5.465609 4.417203 3.115954 22 H 5.956242 5.764598 5.998533 5.137182 3.794437 23 H 5.568918 6.340957 6.982726 6.463011 5.154061 24 H 5.913152 7.558766 8.506680 8.309551 7.126643 25 H 4.752518 7.066601 8.274551 8.500442 7.591057 26 H 2.447532 5.030677 6.351840 6.895216 6.299633 16 17 18 19 20 16 H 0.000000 17 H 2.448900 0.000000 18 H 4.297924 2.494499 0.000000 19 H 4.984083 4.302243 2.473765 0.000000 20 C 2.599306 4.958570 6.256054 5.962004 0.000000 21 O 2.475162 4.863614 6.465271 6.491238 1.215155 22 H 3.391094 5.736539 7.048508 6.684580 1.112645 23 H 5.068531 7.271972 8.068105 7.043672 2.549028 24 H 7.265529 9.244406 9.551333 7.979709 4.904284 25 H 8.063729 9.551876 9.195901 7.145304 6.214388 26 H 7.042290 7.981355 7.146259 4.887456 5.940287 21 22 23 24 25 21 O 0.000000 22 H 2.015605 0.000000 23 H 3.316077 2.320789 0.000000 24 H 5.693291 4.662887 2.441682 0.000000 25 H 7.104222 6.216349 4.292872 2.494706 0.000000 26 H 6.835261 6.235147 4.982493 4.302165 2.473239 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9682583 0.4447507 0.3076934 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1425574476 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000112 -0.000145 -0.000055 Rot= 1.000000 0.000007 -0.000015 0.000030 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) = -652.840015810 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004070 0.000012798 -0.000038650 2 6 0.000001705 -0.000011533 0.000021689 3 6 0.000012047 0.000004659 0.000020177 4 6 -0.000016210 -0.000000808 0.000007370 5 6 -0.000034587 -0.000000166 0.000004528 6 6 -0.000102433 0.004686051 -0.000008034 7 6 -0.001030591 -0.005492237 -0.002043540 8 6 -0.000026928 0.000011336 0.000044436 9 6 0.000003768 -0.000002896 -0.000040510 10 6 -0.000001534 0.000005028 0.000049964 11 1 0.000003146 -0.000004469 -0.000003566 12 6 0.000000864 0.000001012 -0.000005031 13 6 0.000007768 -0.000009205 -0.000016493 14 6 -0.000018563 0.000006599 0.000000528 15 6 0.000003505 0.000002676 -0.000002634 16 1 0.000001314 -0.000003860 -0.000001168 17 1 0.000002749 -0.000003159 -0.000001257 18 1 -0.000002479 0.000006556 0.000002684 19 1 0.000003413 -0.000002270 0.000002528 20 6 0.003760898 -0.002039907 0.006432881 21 8 -0.002590607 0.002833068 -0.004398841 22 1 0.000002231 -0.000004953 0.000001766 23 1 0.000010182 0.000005299 -0.000004288 24 1 0.000009650 0.000000537 -0.000007938 25 1 0.000002087 -0.000000770 -0.000003495 26 1 -0.000005467 0.000000614 -0.000013106 ------------------------------------------------------------------- Cartesian Forces: Max 0.006432881 RMS 0.001392104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006309371 RMS 0.000701710 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 21 out of 61 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= -6.49D-07 DEPred=-6.23D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.95D-03 DXMaxT set to 6.41D-01 ITU= 0 1 0 Eigenvalues --- 0.00947 0.01426 0.01486 0.01711 0.01795 Eigenvalues --- 0.01857 0.01918 0.01965 0.01976 0.02067 Eigenvalues --- 0.02095 0.02112 0.02154 0.02174 0.02185 Eigenvalues --- 0.02214 0.02261 0.02418 0.02495 0.02572 Eigenvalues --- 0.02792 0.04657 0.13730 0.13885 0.14715 Eigenvalues --- 0.15176 0.15466 0.15890 0.15944 0.16002 Eigenvalues --- 0.16009 0.16138 0.19331 0.20057 0.21030 Eigenvalues --- 0.21245 0.22038 0.22422 0.22758 0.23478 Eigenvalues --- 0.23999 0.24199 0.24867 0.29900 0.31537 Eigenvalues --- 0.32959 0.35000 0.35125 0.35134 0.35185 Eigenvalues --- 0.35189 0.35232 0.35265 0.35759 0.35947 Eigenvalues --- 0.36863 0.36986 0.38886 0.38987 0.40434 Eigenvalues --- 0.40671 0.41628 0.43735 0.45176 0.46899 Eigenvalues --- 0.48429 0.48901 0.49109 0.50438 0.51220 Eigenvalues --- 0.854911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.22571041D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04141 -0.04141 Iteration 1 RMS(Cart)= 0.00020156 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70108 0.00002 0.00001 0.00006 0.00007 2.70115 R2 2.72872 -0.00000 0.00001 -0.00001 0.00001 2.72873 R3 2.64283 0.00001 -0.00002 -0.00001 -0.00003 2.64280 R4 2.58716 0.00001 -0.00001 0.00002 0.00001 2.58717 R5 2.05483 -0.00000 0.00000 -0.00001 -0.00000 2.05482 R6 2.69054 -0.00000 0.00001 -0.00000 0.00000 2.69054 R7 2.05287 -0.00000 -0.00000 -0.00001 -0.00001 2.05286 R8 2.59091 0.00000 -0.00000 0.00000 0.00000 2.59091 R9 2.05322 0.00000 -0.00000 0.00001 0.00001 2.05323 R10 2.70649 -0.00002 -0.00000 -0.00004 -0.00004 2.70645 R11 2.05137 0.00001 -0.00000 0.00003 0.00003 2.05139 R12 2.67180 -0.00003 -0.00001 -0.00003 -0.00004 2.67176 R13 2.67364 -0.00001 0.00001 0.00001 0.00002 2.67366 R14 2.82637 0.00002 -0.00000 0.00007 0.00007 2.82644 R15 2.73105 -0.00002 -0.00001 -0.00006 -0.00007 2.73098 R16 2.70580 0.00001 -0.00000 0.00002 0.00002 2.70582 R17 2.64293 0.00004 0.00000 0.00008 0.00008 2.64301 R18 2.70204 0.00001 -0.00001 0.00001 0.00000 2.70204 R19 2.05645 -0.00000 0.00000 -0.00001 -0.00001 2.05644 R20 2.58602 0.00001 0.00001 0.00002 0.00002 2.58604 R21 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R22 2.69135 -0.00001 -0.00001 -0.00003 -0.00004 2.69131 R23 2.05307 0.00000 -0.00000 0.00000 0.00000 2.05307 R24 2.59000 0.00001 0.00000 0.00002 0.00002 2.59002 R25 2.05331 0.00000 0.00000 0.00000 0.00000 2.05332 R26 2.04759 0.00000 0.00000 0.00001 0.00001 2.04760 R27 2.29631 0.00003 -0.00000 0.00002 0.00002 2.29633 R28 2.10259 -0.00000 -0.00001 -0.00001 -0.00001 2.10258 A1 2.08024 -0.00000 0.00002 0.00001 0.00003 2.08026 A2 2.12231 -0.00001 -0.00003 -0.00007 -0.00009 2.12221 A3 2.08062 0.00001 0.00001 0.00006 0.00007 2.08069 A4 2.11240 0.00000 0.00000 0.00003 0.00003 2.11244 A5 2.06456 -0.00002 -0.00001 -0.00011 -0.00012 2.06444 A6 2.10621 0.00001 0.00001 0.00008 0.00009 2.10629 A7 2.09425 -0.00001 -0.00001 -0.00007 -0.00008 2.09417 A8 2.10103 0.00001 0.00000 0.00005 0.00005 2.10108 A9 2.08787 0.00001 0.00001 0.00003 0.00004 2.08791 A10 2.10831 0.00001 0.00001 0.00002 0.00004 2.10835 A11 2.08449 0.00001 -0.00000 0.00006 0.00006 2.08455 A12 2.09035 -0.00001 -0.00001 -0.00009 -0.00010 2.09025 A13 2.11429 0.00001 0.00001 0.00006 0.00006 2.11435 A14 2.08205 -0.00001 -0.00002 -0.00004 -0.00006 2.08199 A15 2.08667 -0.00000 0.00001 -0.00001 -0.00000 2.08667 A16 2.05681 -0.00000 -0.00002 -0.00005 -0.00007 2.05674 A17 2.08102 -0.00003 -0.00000 -0.00003 -0.00004 2.08098 A18 2.14534 0.00003 0.00003 0.00008 0.00011 2.14545 A19 2.11369 0.00008 -0.00001 -0.00000 -0.00001 2.11368 A20 2.06721 -0.00002 0.00002 -0.00008 -0.00006 2.06715 A21 2.10091 0.00002 -0.00001 0.00009 0.00008 2.10099 A22 2.07550 -0.00001 0.00001 0.00006 0.00007 2.07558 A23 2.14933 0.00001 -0.00001 -0.00005 -0.00006 2.14927 A24 2.05804 0.00000 -0.00000 -0.00001 -0.00001 2.05803 A25 2.08446 -0.00001 -0.00000 -0.00005 -0.00005 2.08441 A26 2.08058 -0.00000 0.00001 -0.00001 -0.00000 2.08058 A27 2.11813 0.00002 -0.00000 0.00006 0.00005 2.11818 A28 2.12954 0.00001 -0.00001 -0.00003 -0.00003 2.12951 A29 2.07690 -0.00000 0.00001 0.00003 0.00004 2.07695 A30 2.07671 -0.00001 -0.00000 -0.00001 -0.00001 2.07670 A31 2.11093 0.00001 -0.00000 0.00003 0.00003 2.11095 A32 2.06460 -0.00001 0.00000 -0.00004 -0.00004 2.06457 A33 2.10766 0.00000 0.00000 0.00001 0.00001 2.10767 A34 2.09422 -0.00000 0.00000 -0.00002 -0.00002 2.09420 A35 2.10075 -0.00000 -0.00001 -0.00002 -0.00002 2.10073 A36 2.08822 0.00001 0.00000 0.00004 0.00004 2.08826 A37 2.11123 -0.00000 -0.00000 -0.00002 -0.00002 2.11121 A38 2.08339 0.00001 0.00001 0.00003 0.00004 2.08343 A39 2.08856 -0.00000 -0.00001 -0.00002 -0.00002 2.08853 A40 2.11136 0.00000 0.00000 0.00002 0.00002 2.11138 A41 2.07862 -0.00000 0.00001 -0.00002 -0.00001 2.07861 A42 2.09306 -0.00000 -0.00001 -0.00001 -0.00001 2.09304 A43 2.17967 0.00009 -0.00000 0.00002 0.00002 2.17970 A44 2.00961 0.00008 0.00003 -0.00003 0.00000 2.00961 A45 2.09271 0.00008 -0.00002 -0.00000 -0.00003 2.09268 D1 0.00037 0.00005 -0.00002 0.00022 0.00020 0.00057 D2 -3.13634 -0.00000 -0.00002 0.00010 0.00008 -3.13627 D3 3.13505 0.00015 0.00002 0.00012 0.00014 3.13519 D4 -0.00167 0.00010 0.00002 0.00000 0.00002 -0.00165 D5 0.00824 -0.00007 0.00001 -0.00025 -0.00024 0.00800 D6 -3.13962 -0.00017 0.00003 -0.00024 -0.00021 -3.13983 D7 -3.12660 -0.00017 -0.00002 -0.00016 -0.00018 -3.12678 D8 0.00873 -0.00027 -0.00001 -0.00015 -0.00015 0.00857 D9 -3.11828 -0.00031 -0.00004 0.00003 -0.00000 -3.11829 D10 0.01560 -0.00005 -0.00003 -0.00001 -0.00004 0.01556 D11 0.01639 -0.00021 0.00001 -0.00006 -0.00006 0.01633 D12 -3.13291 0.00005 0.00001 -0.00011 -0.00009 -3.13300 D13 -0.00573 0.00001 0.00001 -0.00005 -0.00004 -0.00578 D14 -3.14006 -0.00002 0.00001 -0.00006 -0.00005 -3.14011 D15 3.13086 0.00006 0.00001 0.00007 0.00008 3.13094 D16 -0.00346 0.00003 0.00001 0.00006 0.00007 -0.00339 D17 0.00220 -0.00003 0.00002 -0.00008 -0.00006 0.00213 D18 -3.13088 -0.00001 -0.00000 -0.00006 -0.00006 -3.13094 D19 3.13657 -0.00001 0.00001 -0.00007 -0.00006 3.13652 D20 0.00350 0.00002 -0.00001 -0.00005 -0.00006 0.00344 D21 0.00684 0.00001 -0.00002 0.00004 0.00002 0.00685 D22 -3.11471 0.00006 -0.00003 -0.00003 -0.00006 -3.11477 D23 3.13988 -0.00002 -0.00001 0.00002 0.00002 3.13990 D24 0.01834 0.00003 -0.00001 -0.00005 -0.00006 0.01828 D25 -0.01188 0.00005 0.00001 0.00012 0.00013 -0.01175 D26 3.13622 0.00015 -0.00001 0.00011 0.00011 3.13633 D27 3.10961 -0.00000 0.00002 0.00019 0.00021 3.10982 D28 -0.02547 0.00010 0.00000 0.00018 0.00018 -0.02529 D29 -0.04921 0.00075 0.00001 0.00029 0.00030 -0.04891 D30 -3.13456 -0.00089 0.00003 0.00002 0.00005 -3.13450 D31 3.08579 0.00065 0.00003 0.00030 0.00033 3.08612 D32 0.00044 -0.00099 0.00005 0.00003 0.00008 0.00052 D33 0.06361 -0.00075 -0.00001 -0.00022 -0.00023 0.06338 D34 -3.10539 -0.00065 -0.00001 -0.00018 -0.00018 -3.10557 D35 -3.13531 0.00092 -0.00003 0.00005 0.00002 -3.13529 D36 -0.02112 0.00102 -0.00003 0.00010 0.00007 -0.02105 D37 2.09440 0.00631 -0.00000 0.00000 0.00000 2.09440 D38 -0.99440 0.00082 -0.00004 0.00015 0.00011 -0.99429 D39 -0.99138 0.00468 0.00002 -0.00026 -0.00024 -0.99162 D40 2.20301 -0.00081 -0.00002 -0.00012 -0.00013 2.20288 D41 -0.03794 0.00027 0.00000 0.00002 0.00002 -0.03792 D42 3.10931 0.00017 -0.00000 -0.00000 -0.00000 3.10931 D43 3.12962 0.00018 0.00000 -0.00003 -0.00003 3.12959 D44 -0.00631 0.00007 0.00000 -0.00005 -0.00005 -0.00636 D45 -3.11052 -0.00014 0.00001 0.00007 0.00008 -3.11044 D46 0.04978 -0.00009 -0.00001 0.00012 0.00011 0.04990 D47 0.00393 -0.00005 0.00000 0.00012 0.00013 0.00406 D48 -3.11896 0.00001 -0.00001 0.00017 0.00016 -3.11879 D49 -0.00170 0.00021 -0.00000 0.00013 0.00013 -0.00158 D50 -3.13559 -0.00005 -0.00001 0.00017 0.00016 -3.13543 D51 3.13411 0.00031 0.00000 0.00015 0.00015 3.13425 D52 0.00022 0.00006 -0.00001 0.00019 0.00018 0.00040 D53 0.00403 -0.00004 -0.00001 -0.00004 -0.00005 0.00397 D54 -3.13875 0.00001 -0.00002 -0.00002 -0.00003 -3.13878 D55 -3.13180 -0.00015 -0.00001 -0.00006 -0.00007 -3.13187 D56 0.00861 -0.00010 -0.00002 -0.00004 -0.00005 0.00856 D57 0.00084 -0.00001 0.00002 0.00006 0.00007 0.00092 D58 3.14008 0.00002 0.00001 0.00017 0.00018 3.14026 D59 -3.13954 -0.00006 0.00002 0.00003 0.00005 -3.13948 D60 -0.00030 -0.00003 0.00001 0.00014 0.00016 -0.00014 D61 -0.00339 0.00003 -0.00001 0.00002 0.00001 -0.00338 D62 3.13361 0.00001 0.00000 -0.00012 -0.00012 3.13350 D63 3.14054 0.00000 -0.00000 -0.00009 -0.00009 3.14044 D64 -0.00564 -0.00002 0.00001 -0.00023 -0.00022 -0.00586 D65 0.00089 -0.00001 0.00000 -0.00011 -0.00011 0.00079 D66 3.12363 -0.00006 0.00001 -0.00016 -0.00015 3.12348 D67 -3.13609 0.00002 -0.00001 0.00003 0.00001 -3.13608 D68 -0.01336 -0.00003 0.00000 -0.00002 -0.00002 -0.01338 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000916 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-3.322599D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.444 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3691 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4238 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3711 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4322 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4139 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4148 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4957 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4452 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4318 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3986 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4299 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3685 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4242 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3706 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0835 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2152 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1126 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1888 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.5993 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2107 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0318 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2908 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6768 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9919 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.3804 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.6263 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7975 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4325 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.7683 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1399 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.2926 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.5577 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.8467 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2335 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.9187 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.1053 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 118.4422 -DE/DX = 0.0 ! ! A21 A(8,7,20) 120.3734 -DE/DX = 0.0 ! ! A22 A(7,8,9) 118.9175 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.1477 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.9169 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.4306 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.2085 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.36 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.0139 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9978 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9868 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.9471 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2931 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7597 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.9899 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.364 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.646 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.9644 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3696 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.6655 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9721 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.0959 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.9233 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.8861 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 115.1421 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 119.9034 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0213 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.6992 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.6249 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.0956 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 0.472 -DE/DX = -0.0001 ! ! D6 D(2,1,6,7) -179.8868 -DE/DX = -0.0002 ! ! D7 D(10,1,6,5) -179.1412 -DE/DX = -0.0002 ! ! D8 D(10,1,6,7) 0.5 -DE/DX = -0.0003 ! ! D9 D(2,1,10,9) -178.6645 -DE/DX = -0.0003 ! ! D10 D(2,1,10,11) 0.8939 -DE/DX = -0.0001 ! ! D11 D(6,1,10,9) 0.939 -DE/DX = -0.0002 ! ! D12 D(6,1,10,11) -179.5025 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.3286 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9121 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.3853 -DE/DX = 0.0001 ! ! D16 D(26,2,3,25) -0.1982 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.1258 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.3861 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.7125 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.2005 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3917 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.4598 -DE/DX = 0.0001 ! ! D23 D(24,4,5,6) 179.902 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.0506 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.6807 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.6924 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) 178.1678 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.4592 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -2.8193 -DE/DX = 0.0007 ! ! D30 D(1,6,7,20) -179.5968 -DE/DX = -0.0009 ! ! D31 D(5,6,7,8) 176.8027 -DE/DX = 0.0006 ! ! D32 D(5,6,7,20) 0.0252 -DE/DX = -0.001 ! ! D33 D(6,7,8,9) 3.6445 -DE/DX = -0.0007 ! ! D34 D(6,7,8,15) -177.9256 -DE/DX = -0.0006 ! ! D35 D(20,7,8,9) -179.6399 -DE/DX = 0.0009 ! ! D36 D(20,7,8,15) -1.21 -DE/DX = 0.001 ! ! D37 D(6,7,20,21) 120.0001 -DE/DX = 0.0063 ! ! D38 D(6,7,20,22) -56.9747 -DE/DX = 0.0008 ! ! D39 D(8,7,20,21) -56.8019 -DE/DX = 0.0047 ! ! D40 D(8,7,20,22) 126.2234 -DE/DX = -0.0008 ! ! D41 D(7,8,9,10) -2.1737 -DE/DX = 0.0003 ! ! D42 D(7,8,9,12) 178.1505 -DE/DX = 0.0002 ! ! D43 D(15,8,9,10) 179.3141 -DE/DX = 0.0002 ! ! D44 D(15,8,9,12) -0.3617 -DE/DX = 0.0001 ! ! D45 D(7,8,15,14) -178.2195 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) 2.8523 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) 0.2251 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.7031 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.0975 -DE/DX = 0.0002 ! ! D50 D(8,9,10,11) -179.656 -DE/DX = -0.0001 ! ! D51 D(12,9,10,1) 179.5711 -DE/DX = 0.0003 ! ! D52 D(12,9,10,11) 0.0126 -DE/DX = 0.0001 ! ! D53 D(8,9,12,13) 0.2307 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.8371 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.4387 -DE/DX = -0.0002 ! ! D56 D(10,9,12,19) 0.4935 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) 0.0484 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9134 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.8821 -DE/DX = -0.0001 ! ! D60 D(19,12,13,18) -0.0171 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.1943 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.5427 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9397 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.3234 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0513 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.9707 -DE/DX = -0.0001 ! ! D67 D(17,14,15,8) -179.685 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.7656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00883280 RMS(Int)= 0.00576240 Iteration 2 RMS(Cart)= 0.00018687 RMS(Int)= 0.00575902 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00575902 Iteration 1 RMS(Cart)= 0.00377119 RMS(Int)= 0.00245593 Iteration 2 RMS(Cart)= 0.00160952 RMS(Int)= 0.00273980 Iteration 3 RMS(Cart)= 0.00068664 RMS(Int)= 0.00300551 Iteration 4 RMS(Cart)= 0.00029290 RMS(Int)= 0.00313807 Iteration 5 RMS(Cart)= 0.00012494 RMS(Int)= 0.00319759 Iteration 6 RMS(Cart)= 0.00005329 RMS(Int)= 0.00322348 Iteration 7 RMS(Cart)= 0.00002273 RMS(Int)= 0.00323461 Iteration 8 RMS(Cart)= 0.00000970 RMS(Int)= 0.00323938 Iteration 9 RMS(Cart)= 0.00000414 RMS(Int)= 0.00324141 Iteration 10 RMS(Cart)= 0.00000176 RMS(Int)= 0.00324228 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00324265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029024 0.026600 0.004912 2 6 0 0.005186 0.035093 1.433867 3 6 0 1.194018 0.083794 2.111147 4 6 0 2.422041 0.119989 1.391551 5 6 0 2.432950 0.108612 0.020592 6 6 0 1.213544 0.068646 -0.729474 7 6 0 1.180464 0.059083 -2.142827 8 6 0 -0.043727 -0.035049 -2.845723 9 6 0 -1.279373 -0.058004 -2.096612 10 6 0 -1.236379 -0.027709 -0.698915 11 1 0 -2.171042 -0.050299 -0.142034 12 6 0 -2.521863 -0.116163 -2.801841 13 6 0 -2.553782 -0.153935 -4.169423 14 6 0 -1.337796 -0.136443 -4.910603 15 6 0 -0.125091 -0.078689 -4.274601 16 1 0 0.790167 -0.084078 -4.854551 17 1 0 -1.374586 -0.174309 -5.995888 18 1 0 -3.503267 -0.198991 -4.695540 19 1 0 -3.442545 -0.129986 -2.223486 20 6 0 2.477263 0.113150 -2.886114 21 8 0 2.825600 -0.683367 -3.735528 22 1 0 3.127796 0.981537 -2.639778 23 1 0 3.383902 0.110630 -0.502962 24 1 0 3.360608 0.148587 1.938180 25 1 0 1.207729 0.088680 3.197380 26 1 0 -0.938906 -0.001958 1.972087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429390 0.000000 3 C 2.436252 1.369088 0.000000 4 C 2.817660 2.418716 1.423787 0.000000 5 C 2.463389 2.810123 2.430224 1.371050 0.000000 6 C 1.443975 2.478164 2.840728 2.441690 1.432183 7 C 2.465096 3.764917 4.254067 3.746605 2.500311 8 C 2.851339 4.280444 5.110449 4.904950 3.790822 9 C 2.446821 3.758063 4.882930 5.089148 4.276875 10 C 1.398581 2.468641 3.716949 4.216147 3.741691 11 H 2.148430 2.688257 4.051967 4.845338 4.609604 12 C 3.756660 4.934580 6.163213 6.487102 5.706735 13 C 4.881811 6.162866 7.317655 7.467147 6.518639 14 C 5.089377 6.487321 7.467500 7.342975 6.212509 15 C 4.281886 5.711089 6.522593 6.215516 5.002733 16 H 4.929271 6.338344 6.979414 6.458982 5.148096 17 H 6.153089 7.559688 8.508135 8.311152 7.125687 18 H 5.849403 7.066376 8.274989 8.500806 7.587832 19 H 4.079511 5.028950 6.350784 6.893791 6.293986 20 C 3.827140 4.977901 5.159477 4.278027 2.907048 21 O 4.758553 5.932417 6.118350 5.205304 3.858736 22 H 4.227505 5.219295 5.207372 4.182340 2.884853 23 H 3.451530 3.895219 3.410260 2.124722 1.085551 24 H 3.904102 3.395007 2.174449 1.086522 2.130561 25 H 3.424217 2.135171 1.086330 2.176362 3.404930 26 H 2.167597 1.087365 2.139171 3.412895 3.897431 6 7 8 9 10 6 C 0.000000 7 C 1.413773 0.000000 8 C 2.463735 1.414768 0.000000 9 C 2.846004 2.463056 1.445170 0.000000 10 C 2.452007 2.816655 2.455862 1.398686 0.000000 11 H 3.437245 3.904834 3.440295 2.148373 1.088220 12 C 4.275760 3.764603 2.479851 1.429864 2.466291 13 C 5.106421 4.254064 2.840192 2.435132 3.714285 14 C 4.902371 3.747059 2.438981 2.815691 4.214312 15 C 3.792305 2.503581 1.431859 2.465043 3.744742 16 H 4.149559 2.743406 2.175587 3.448175 4.623785 17 H 5.873037 4.629129 3.422590 3.902173 5.300804 18 H 6.168437 5.340439 3.926464 3.423450 4.597949 19 H 4.893944 4.627577 3.456610 2.168085 2.683645 20 C 2.500013 1.495690 2.525666 3.842516 4.312171 21 O 3.492938 2.407156 3.073289 4.464071 5.113764 22 H 2.854294 2.211331 3.336828 4.560572 4.881757 23 H 2.182550 2.747172 4.154322 4.930952 4.626503 24 H 3.425296 4.627705 5.874432 6.152370 5.302607 25 H 3.926909 5.340358 6.172563 5.850943 4.600904 26 H 3.454917 4.629035 4.900380 4.083303 2.687639 11 12 13 14 15 11 H 0.000000 12 C 2.683651 0.000000 13 C 4.046862 1.368476 0.000000 14 C 4.841588 2.418534 1.424176 0.000000 15 C 4.611381 2.813351 2.432132 1.370579 0.000000 16 H 5.565763 3.896690 3.414129 2.129345 1.083544 17 H 5.909088 3.394343 2.174142 1.086568 2.129134 18 H 4.746720 2.134505 1.086440 2.177024 3.406426 19 H 2.440391 1.087355 2.139426 3.413299 3.900668 20 C 5.400318 5.005092 5.199003 4.326145 2.955832 21 O 6.187116 5.457916 5.422759 4.360480 3.059871 22 H 5.948201 5.757591 5.992449 5.133034 3.791833 23 H 5.568983 6.341477 6.983482 6.463960 5.155010 24 H 5.913206 7.559190 8.507312 8.310359 7.127440 25 H 4.752588 7.066998 8.275120 8.501162 7.591767 26 H 2.447449 5.030823 6.352092 6.895551 6.299944 16 17 18 19 20 16 H 0.000000 17 H 2.448867 0.000000 18 H 4.297915 2.494554 0.000000 19 H 4.984021 4.302259 2.473762 0.000000 20 C 2.599988 4.958838 6.256053 5.961738 0.000000 21 O 2.398822 4.796866 6.419564 6.471641 1.215435 22 H 3.391941 5.733315 7.042074 6.676688 1.112641 23 H 5.069684 7.273007 8.068871 7.044038 2.549787 24 H 7.266533 9.245310 9.551955 7.979973 4.904627 25 H 8.064601 9.552680 9.196435 7.145533 6.214597 26 H 7.042686 7.981738 7.146469 4.887477 5.940167 21 22 23 24 25 21 O 0.000000 22 H 2.015911 0.000000 23 H 3.375147 2.321649 0.000000 24 H 5.759284 4.658939 2.441548 0.000000 25 H 7.160920 6.209369 4.292871 2.494807 0.000000 26 H 6.871149 6.226927 4.982490 4.302283 2.473378 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9696356 0.4444980 0.3073237 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.2089797620 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002503 -0.007089 -0.003753 Rot= 0.999999 -0.000983 -0.000672 -0.001201 Ang= -0.19 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) = -652.840849162 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248920 0.000055719 0.000224536 2 6 -0.000092281 -0.000009213 -0.000004751 3 6 0.000021251 0.000007349 0.000013206 4 6 -0.000066126 0.000003654 0.000051008 5 6 -0.000154779 -0.000274484 -0.000087859 6 6 -0.000761177 0.004250186 0.000404136 7 6 0.002044390 -0.004909044 -0.000055332 8 6 -0.000085115 -0.000709898 -0.000746645 9 6 0.000052584 0.000119114 -0.000015431 10 6 0.000055602 0.000145106 -0.000041933 11 1 -0.000004181 -0.000078483 0.000008150 12 6 -0.000031668 0.000005747 0.000031004 13 6 -0.000010399 -0.000044623 -0.000059165 14 6 -0.000232004 0.000030550 0.000247364 15 6 0.000062234 -0.000180836 -0.000397044 16 1 -0.000332884 -0.000000292 0.000202592 17 1 0.000009182 0.000056786 0.000002037 18 1 -0.000024695 -0.000010023 0.000020835 19 1 0.000004801 0.000005911 0.000009829 20 6 -0.001576713 0.002105491 -0.000483464 21 8 -0.000559053 0.001296496 -0.001865572 22 1 0.001417601 -0.001929351 0.002569174 23 1 0.000005921 0.000043117 -0.000048965 24 1 0.000001324 0.000035704 0.000003119 25 1 0.000004271 -0.000004286 -0.000005495 26 1 0.000002994 -0.000010396 0.000024664 ------------------------------------------------------------------- Cartesian Forces: Max 0.004909044 RMS 0.000973263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003989782 RMS 0.000551185 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00941 0.01426 0.01487 0.01711 0.01795 Eigenvalues --- 0.01857 0.01918 0.01965 0.01976 0.02067 Eigenvalues --- 0.02095 0.02112 0.02154 0.02174 0.02185 Eigenvalues --- 0.02214 0.02261 0.02418 0.02495 0.02572 Eigenvalues --- 0.02792 0.04648 0.13729 0.13886 0.14715 Eigenvalues --- 0.15176 0.15467 0.15890 0.15945 0.16002 Eigenvalues --- 0.16009 0.16137 0.19342 0.20055 0.21030 Eigenvalues --- 0.21248 0.22040 0.22424 0.22758 0.23478 Eigenvalues --- 0.23999 0.24212 0.24867 0.29905 0.31536 Eigenvalues --- 0.32958 0.35000 0.35125 0.35134 0.35185 Eigenvalues --- 0.35189 0.35232 0.35265 0.35759 0.35948 Eigenvalues --- 0.36866 0.36987 0.38886 0.38987 0.40434 Eigenvalues --- 0.40672 0.41628 0.43736 0.45176 0.46898 Eigenvalues --- 0.48432 0.48901 0.49110 0.50440 0.51223 Eigenvalues --- 0.854921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.36703845D-04 EMin= 9.40836279D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01657910 RMS(Int)= 0.00074212 Iteration 2 RMS(Cart)= 0.00068939 RMS(Int)= 0.00015919 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015919 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70116 0.00000 0.00000 -0.00031 -0.00031 2.70085 R2 2.72872 -0.00022 0.00000 -0.00007 -0.00007 2.72865 R3 2.64294 -0.00021 0.00000 -0.00053 -0.00054 2.64240 R4 2.58720 -0.00005 0.00000 -0.00053 -0.00053 2.58667 R5 2.05482 0.00001 0.00000 0.00001 0.00001 2.05483 R6 2.69057 -0.00006 0.00000 -0.00050 -0.00050 2.69007 R7 2.05287 -0.00001 0.00000 -0.00000 -0.00000 2.05287 R8 2.59091 0.00008 0.00000 0.00038 0.00039 2.59129 R9 2.05323 0.00000 0.00000 -0.00003 -0.00003 2.05320 R10 2.70643 -0.00015 0.00000 0.00038 0.00038 2.70682 R11 2.05139 0.00003 0.00000 -0.00099 -0.00099 2.05040 R12 2.67164 0.00055 0.00000 0.00367 0.00368 2.67532 R13 2.67352 0.00108 0.00000 0.00354 0.00354 2.67707 R14 2.82644 -0.00068 0.00000 -0.00621 -0.00621 2.82023 R15 2.73098 0.00033 0.00000 0.00021 0.00021 2.73119 R16 2.70582 0.00020 0.00000 -0.00028 -0.00028 2.70554 R17 2.64313 -0.00000 0.00000 -0.00075 -0.00075 2.64238 R18 2.70205 -0.00003 0.00000 -0.00024 -0.00024 2.70181 R19 2.05644 0.00001 0.00000 0.00014 0.00014 2.05657 R20 2.58605 -0.00019 0.00000 -0.00027 -0.00027 2.58577 R21 2.05480 0.00000 0.00000 0.00002 0.00002 2.05482 R22 2.69130 -0.00015 0.00000 -0.00045 -0.00045 2.69085 R23 2.05307 0.00001 0.00000 -0.00003 -0.00003 2.05305 R24 2.59002 0.00015 0.00000 0.00038 0.00039 2.59040 R25 2.05332 -0.00000 0.00000 0.00005 0.00005 2.05337 R26 2.04760 -0.00039 0.00000 -0.00114 -0.00114 2.04646 R27 2.29684 0.00029 0.00000 0.00133 0.00133 2.29817 R28 2.10259 -0.00011 0.00000 -0.00103 -0.00103 2.10155 A1 2.08021 0.00021 0.00000 0.00226 0.00226 2.08247 A2 2.12232 -0.00004 0.00000 -0.00214 -0.00214 2.12018 A3 2.08065 -0.00017 0.00000 -0.00013 -0.00013 2.08052 A4 2.11243 -0.00007 0.00000 -0.00035 -0.00035 2.11208 A5 2.06445 0.00006 0.00000 0.00027 0.00027 2.06472 A6 2.10630 0.00001 0.00000 0.00007 0.00007 2.10637 A7 2.09420 -0.00008 0.00000 -0.00106 -0.00106 2.09313 A8 2.10107 0.00004 0.00000 0.00050 0.00050 2.10157 A9 2.08790 0.00004 0.00000 0.00056 0.00056 2.08846 A10 2.10834 0.00002 0.00000 0.00112 0.00112 2.10946 A11 2.08455 -0.00001 0.00000 -0.00053 -0.00053 2.08403 A12 2.09026 -0.00001 0.00000 -0.00059 -0.00059 2.08966 A13 2.11431 0.00008 0.00000 0.00042 0.00042 2.11473 A14 2.08199 0.00000 0.00000 -0.00205 -0.00205 2.07994 A15 2.08671 -0.00008 0.00000 0.00162 0.00162 2.08833 A16 2.05684 -0.00016 0.00000 -0.00243 -0.00244 2.05440 A17 2.08071 0.00042 0.00000 0.00064 0.00064 2.08136 A18 2.14561 -0.00026 0.00000 0.00178 0.00177 2.14738 A19 2.11458 -0.00029 0.00000 -0.00227 -0.00234 2.11224 A20 2.06721 -0.00005 0.00000 -0.00091 -0.00100 2.06621 A21 2.10103 0.00038 0.00000 0.00257 0.00248 2.10351 A22 2.07529 -0.00045 0.00000 -0.00013 -0.00013 2.07517 A23 2.14956 0.00083 0.00000 0.00175 0.00175 2.15131 A24 2.05806 -0.00038 0.00000 -0.00172 -0.00172 2.05633 A25 2.08445 0.00032 0.00000 0.00053 0.00052 2.08497 A26 2.08055 0.00022 0.00000 0.00200 0.00200 2.08255 A27 2.11818 -0.00054 0.00000 -0.00253 -0.00253 2.11565 A28 2.12971 0.00021 0.00000 0.00081 0.00079 2.13050 A29 2.07686 -0.00010 0.00000 -0.00051 -0.00051 2.07635 A30 2.07661 -0.00010 0.00000 -0.00031 -0.00031 2.07630 A31 2.11097 0.00005 0.00000 -0.00062 -0.00062 2.11035 A32 2.06456 -0.00004 0.00000 0.00009 0.00009 2.06465 A33 2.10766 -0.00001 0.00000 0.00052 0.00052 2.10818 A34 2.09420 -0.00011 0.00000 -0.00096 -0.00096 2.09324 A35 2.10072 0.00002 0.00000 0.00049 0.00049 2.10122 A36 2.08826 0.00008 0.00000 0.00047 0.00047 2.08872 A37 2.11121 0.00020 0.00000 0.00140 0.00140 2.11261 A38 2.08343 -0.00009 0.00000 -0.00037 -0.00037 2.08306 A39 2.08854 -0.00011 0.00000 -0.00102 -0.00103 2.08751 A40 2.11138 0.00002 0.00000 -0.00010 -0.00010 2.11128 A41 2.07862 -0.00000 0.00000 -0.00041 -0.00041 2.07821 A42 2.09302 -0.00002 0.00000 0.00052 0.00052 2.09355 A43 2.17985 0.00067 0.00000 0.00584 0.00475 2.18460 A44 2.00989 -0.00040 0.00000 -0.00148 -0.00256 2.00732 A45 2.09282 -0.00023 0.00000 -0.00149 -0.00258 2.09024 D1 0.00127 0.00004 0.00000 -0.00318 -0.00318 -0.00191 D2 -3.13637 0.00000 0.00000 -0.00121 -0.00121 -3.13758 D3 3.13759 0.00011 0.00000 -0.00435 -0.00435 3.13324 D4 -0.00005 0.00007 0.00000 -0.00238 -0.00238 -0.00243 D5 0.00690 -0.00004 0.00000 0.00512 0.00511 0.01201 D6 3.14063 -0.00013 0.00000 0.00290 0.00291 -3.13965 D7 -3.12955 -0.00010 0.00000 0.00627 0.00626 -3.12329 D8 0.00418 -0.00020 0.00000 0.00406 0.00406 0.00824 D9 -3.12340 -0.00019 0.00000 0.00565 0.00565 -3.11776 D10 0.01471 -0.00006 0.00000 0.00111 0.00111 0.01582 D11 0.01292 -0.00011 0.00000 0.00448 0.00449 0.01740 D12 -3.13215 0.00001 0.00000 -0.00005 -0.00005 -3.13220 D13 -0.00565 -0.00001 0.00000 -0.00036 -0.00036 -0.00601 D14 -3.14042 -0.00002 0.00000 0.00094 0.00094 -3.13948 D15 3.13189 0.00003 0.00000 -0.00238 -0.00238 3.12952 D16 -0.00287 0.00002 0.00000 -0.00107 -0.00107 -0.00395 D17 0.00159 -0.00003 0.00000 0.00188 0.00188 0.00347 D18 -3.13106 -0.00002 0.00000 0.00137 0.00137 -3.12969 D19 3.13641 -0.00001 0.00000 0.00059 0.00059 3.13699 D20 0.00376 -0.00000 0.00000 0.00008 0.00008 0.00383 D21 0.00696 0.00004 0.00000 0.00026 0.00026 0.00722 D22 -3.11383 0.00002 0.00000 0.00017 0.00017 -3.11366 D23 3.13958 0.00003 0.00000 0.00077 0.00077 3.14035 D24 0.01879 0.00001 0.00000 0.00069 0.00069 0.01948 D25 -0.01103 -0.00000 0.00000 -0.00372 -0.00371 -0.01474 D26 3.13874 0.00009 0.00000 -0.00141 -0.00141 3.13733 D27 3.10970 0.00001 0.00000 -0.00367 -0.00367 3.10603 D28 -0.02372 0.00011 0.00000 -0.00137 -0.00137 -0.02509 D29 -0.03658 0.00051 0.00000 -0.01335 -0.01334 -0.04991 D30 3.13396 -0.00081 0.00000 0.01068 0.01065 -3.13858 D31 3.09674 0.00041 0.00000 -0.01570 -0.01568 3.08105 D32 -0.01592 -0.00091 0.00000 0.00833 0.00830 -0.00762 D33 0.05104 -0.00051 0.00000 0.01400 0.01399 0.06503 D34 -3.11628 -0.00047 0.00000 0.00949 0.00947 -3.10681 D35 -3.12005 0.00083 0.00000 -0.01054 -0.01056 -3.13061 D36 -0.00418 0.00087 0.00000 -0.01506 -0.01508 -0.01926 D37 2.19911 0.00280 0.00000 0.00000 0.00001 2.19912 D38 -0.98085 0.00399 0.00000 0.08729 0.08726 -0.89360 D39 -0.91378 0.00150 0.00000 0.02391 0.02395 -0.88983 D40 2.18945 0.00270 0.00000 0.11121 0.11120 2.30064 D41 -0.03345 0.00017 0.00000 -0.00547 -0.00548 -0.03893 D42 3.11203 0.00011 0.00000 -0.00406 -0.00406 3.10797 D43 3.13251 0.00011 0.00000 -0.00124 -0.00125 3.13125 D44 -0.00520 0.00006 0.00000 0.00017 0.00016 -0.00503 D45 -3.11284 -0.00005 0.00000 0.00398 0.00398 -3.10886 D46 0.04835 -0.00005 0.00000 0.00315 0.00315 0.05151 D47 0.00328 -0.00002 0.00000 -0.00048 -0.00047 0.00280 D48 -3.11872 -0.00001 0.00000 -0.00130 -0.00130 -3.12002 D49 0.00180 0.00014 0.00000 -0.00376 -0.00376 -0.00196 D50 -3.13632 0.00002 0.00000 0.00077 0.00078 -3.13554 D51 3.13941 0.00020 0.00000 -0.00519 -0.00520 3.13422 D52 0.00130 0.00007 0.00000 -0.00065 -0.00066 0.00064 D53 0.00326 -0.00004 0.00000 0.00044 0.00045 0.00370 D54 -3.13868 -0.00000 0.00000 -0.00008 -0.00008 -3.13875 D55 -3.13437 -0.00010 0.00000 0.00187 0.00188 -3.13248 D56 0.00689 -0.00006 0.00000 0.00135 0.00136 0.00825 D57 0.00077 -0.00001 0.00000 -0.00075 -0.00075 0.00002 D58 3.14057 0.00003 0.00000 -0.00096 -0.00096 3.13961 D59 -3.14048 -0.00005 0.00000 -0.00022 -0.00021 -3.14069 D60 -0.00067 -0.00002 0.00000 -0.00043 -0.00043 -0.00110 D61 -0.00282 0.00005 0.00000 0.00044 0.00044 -0.00238 D62 3.13364 0.00004 0.00000 0.00180 0.00180 3.13544 D63 3.14055 0.00002 0.00000 0.00066 0.00066 3.14120 D64 -0.00618 0.00001 0.00000 0.00201 0.00201 -0.00417 D65 0.00071 -0.00004 0.00000 0.00018 0.00018 0.00089 D66 3.12254 -0.00004 0.00000 0.00100 0.00100 3.12354 D67 -3.13574 -0.00003 0.00000 -0.00118 -0.00119 -3.13692 D68 -0.01390 -0.00003 0.00000 -0.00036 -0.00036 -0.01426 Item Value Threshold Converged? Maximum Force 0.003631 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.122352 0.001800 NO RMS Displacement 0.016526 0.001200 NO Predicted change in Energy=-3.256496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026876 0.033892 0.000647 2 6 0 0.005102 0.037685 1.429512 3 6 0 1.192937 0.082408 2.108248 4 6 0 2.420911 0.118611 1.389092 5 6 0 2.433498 0.113437 0.017905 6 6 0 1.215063 0.080404 -0.734460 7 6 0 1.181717 0.078987 -2.149784 8 6 0 -0.044521 -0.027714 -2.851090 9 6 0 -1.278845 -0.054133 -2.099702 10 6 0 -1.234243 -0.021553 -0.702507 11 1 0 -2.168328 -0.047552 -0.144665 12 6 0 -2.523577 -0.119771 -2.800042 13 6 0 -2.559568 -0.162046 -4.167247 14 6 0 -1.345490 -0.140817 -4.910994 15 6 0 -0.130630 -0.075538 -4.279409 16 1 0 0.782339 -0.077269 -4.861861 17 1 0 -1.384906 -0.180592 -5.996146 18 1 0 -3.510174 -0.213692 -4.690699 19 1 0 -3.442083 -0.136101 -2.218284 20 6 0 2.476835 0.123540 -2.890021 21 8 0 2.822791 -0.669440 -3.744710 22 1 0 3.170819 0.933431 -2.575032 23 1 0 3.385709 0.115185 -0.502262 24 1 0 3.359169 0.142747 1.936434 25 1 0 1.205907 0.082894 3.194500 26 1 0 -0.939668 -0.001584 1.966392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429228 0.000000 3 C 2.435627 1.368808 0.000000 4 C 2.815425 2.417502 1.423522 0.000000 5 C 2.461720 2.809889 2.430943 1.371254 0.000000 6 C 1.443938 2.479637 2.842794 2.442335 1.432386 7 C 2.467201 3.767955 4.258047 3.749775 2.503401 8 C 2.852456 4.281388 5.112578 4.907026 3.793631 9 C 2.446761 3.756634 4.882130 5.088194 4.277130 10 C 1.398296 2.466777 3.715151 4.213618 3.740259 11 H 2.147921 2.684976 4.048532 4.841605 4.607511 12 C 3.755128 4.930328 6.159924 6.484877 5.706822 13 C 4.881010 6.159637 7.315933 7.467050 6.520897 14 C 5.088563 6.485212 7.467476 7.344668 6.216063 15 C 4.282712 5.711657 6.525254 6.219321 5.007732 16 H 4.930635 6.340243 6.984018 6.465114 5.155077 17 H 6.152379 7.557787 8.508562 8.313573 7.129900 18 H 5.848365 7.062388 8.272399 8.500120 7.589809 19 H 4.076296 5.021921 6.344291 6.888594 6.291682 20 C 3.825253 4.977468 5.160695 4.279480 2.908266 21 O 4.758463 5.933967 6.121994 5.209457 3.862864 22 H 4.203398 5.182712 5.154548 4.115893 2.817687 23 H 3.450401 3.894388 3.409411 2.123221 1.085027 24 H 3.901849 3.393784 2.173872 1.086505 2.130370 25 H 3.423866 2.135220 1.086330 2.176467 3.405682 26 H 2.167626 1.087369 2.138967 3.411922 3.897188 6 7 8 9 10 6 C 0.000000 7 C 1.415718 0.000000 8 C 2.465433 1.416642 0.000000 9 C 2.846325 2.464670 1.445281 0.000000 10 C 2.451635 2.818081 2.455990 1.398287 0.000000 11 H 3.436796 3.906318 3.440303 2.147881 1.088292 12 C 4.275995 3.767167 2.481290 1.429735 2.464079 13 C 5.107900 4.257402 2.841791 2.434468 3.712230 14 C 4.903958 3.749583 2.438959 2.813417 4.211646 15 C 3.794980 2.506280 1.431712 2.463733 3.743676 16 H 4.153017 2.745775 2.174708 3.446525 4.622762 17 H 5.874802 4.631354 3.422190 3.899937 5.298170 18 H 6.169779 5.343758 3.928040 3.423090 4.595917 19 H 4.892608 4.629307 3.457690 2.168035 2.680533 20 C 2.498074 1.492402 2.526188 3.842044 4.310263 21 O 3.494089 2.407707 3.071131 4.461846 5.112169 22 H 2.817862 2.206227 3.367257 4.582656 4.880873 23 H 2.183308 2.751948 4.159794 4.933412 4.626311 24 H 3.425602 4.630608 5.876609 6.151449 5.300041 25 H 3.928971 5.344340 6.174541 5.849902 4.599120 26 H 3.456036 4.631379 4.900010 4.080554 2.685180 11 12 13 14 15 11 H 0.000000 12 C 2.680008 0.000000 13 C 4.043185 1.368332 0.000000 14 C 4.837732 2.417530 1.423937 0.000000 15 C 4.609676 2.813660 2.433065 1.370783 0.000000 16 H 5.564104 3.896407 3.414383 2.129344 1.082942 17 H 5.905190 3.393427 2.173717 1.086595 2.128715 18 H 4.742844 2.134660 1.086425 2.177084 3.407281 19 H 2.435197 1.087365 2.139618 3.412684 3.900978 20 C 5.398499 5.007137 5.203674 4.331788 2.961234 21 O 6.185332 5.456939 5.422709 4.360530 3.059627 22 H 5.947732 5.795345 6.047525 5.196900 3.849998 23 H 5.567916 6.344657 6.989656 6.471994 5.164093 24 H 5.909349 7.557104 8.507600 8.312730 7.131833 25 H 4.748948 7.062908 8.272492 8.500512 7.594127 26 H 2.443006 5.024105 6.345971 6.890755 6.298416 16 17 18 19 20 16 H 0.000000 17 H 2.448311 0.000000 18 H 4.298089 2.494404 0.000000 19 H 4.983744 4.301883 2.474569 0.000000 20 C 2.607642 4.965234 6.261025 5.962569 0.000000 21 O 2.400446 4.797150 6.419426 6.470168 1.216140 22 H 3.457736 5.805144 7.101240 6.708327 1.112095 23 H 5.081406 7.282102 8.074922 7.044617 2.554900 24 H 7.273601 9.248600 9.551638 7.974739 4.906480 25 H 8.069078 9.552471 9.192700 7.137927 6.215972 26 H 7.042448 7.976984 7.139281 4.877672 5.939098 21 22 23 24 25 21 O 0.000000 22 H 2.014563 0.000000 23 H 3.383191 2.238768 0.000000 24 H 5.763917 4.584101 2.438996 0.000000 25 H 7.164702 6.154007 4.291693 2.494564 0.000000 26 H 6.871594 6.196361 4.981644 4.301363 2.473637 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9694517 0.4444508 0.3072306 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1754521818 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000417 0.003773 -0.004643 Rot= 0.999999 -0.000305 -0.000371 -0.000958 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.841166532 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003150 0.000117567 -0.000059824 2 6 -0.000028607 -0.000079003 0.000017684 3 6 0.000141709 -0.000009897 0.000097072 4 6 -0.000052873 0.000042368 0.000065172 5 6 -0.000153518 -0.000013699 0.000080374 6 6 -0.000083350 0.004613829 -0.000048597 7 6 -0.000906707 -0.005241085 -0.001813438 8 6 -0.000112811 0.000059172 0.000110614 9 6 0.000030604 -0.000008730 -0.000180147 10 6 -0.000018476 0.000009793 0.000171897 11 1 0.000017287 -0.000018251 -0.000017053 12 6 0.000003674 -0.000012496 -0.000044857 13 6 0.000015083 -0.000054165 -0.000081453 14 6 -0.000121716 0.000051826 -0.000018177 15 6 0.000061152 0.000022701 0.000029838 16 1 0.000031391 -0.000039191 0.000009419 17 1 -0.000002467 -0.000016097 -0.000002166 18 1 -0.000012248 0.000023450 -0.000001230 19 1 0.000014941 -0.000002685 -0.000003143 20 6 0.003518385 -0.002621153 0.005958127 21 8 -0.002394188 0.003216321 -0.004180362 22 1 -0.000038684 -0.000041291 -0.000034700 23 1 0.000042177 -0.000004568 0.000025800 24 1 0.000043225 -0.000008271 -0.000019912 25 1 0.000016625 0.000009057 -0.000015293 26 1 -0.000013758 0.000004497 -0.000045647 ------------------------------------------------------------------- Cartesian Forces: Max 0.005958127 RMS 0.001346479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006249386 RMS 0.000696712 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.17D-04 DEPred=-3.26D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.0773D+00 4.4817D-01 Trust test= 9.75D-01 RLast= 1.49D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00967 0.01427 0.01494 0.01712 0.01797 Eigenvalues --- 0.01857 0.01918 0.01965 0.01978 0.02067 Eigenvalues --- 0.02096 0.02115 0.02155 0.02174 0.02186 Eigenvalues --- 0.02214 0.02260 0.02420 0.02494 0.02573 Eigenvalues --- 0.02791 0.04621 0.13728 0.13884 0.14713 Eigenvalues --- 0.15186 0.15466 0.15890 0.15944 0.16002 Eigenvalues --- 0.16009 0.16138 0.19327 0.20080 0.21033 Eigenvalues --- 0.21267 0.22036 0.22421 0.22760 0.23473 Eigenvalues --- 0.24009 0.24247 0.24865 0.29904 0.31541 Eigenvalues --- 0.32958 0.35001 0.35125 0.35134 0.35185 Eigenvalues --- 0.35189 0.35232 0.35265 0.35758 0.35949 Eigenvalues --- 0.36873 0.36993 0.38884 0.38986 0.40439 Eigenvalues --- 0.40676 0.41629 0.43733 0.45198 0.46869 Eigenvalues --- 0.48456 0.48896 0.49112 0.50459 0.51205 Eigenvalues --- 0.854921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.58606308D-06 EMin= 9.66775845D-03 Quartic linear search produced a step of -0.00771. Iteration 1 RMS(Cart)= 0.00078953 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70085 0.00008 0.00000 0.00027 0.00028 2.70113 R2 2.72865 0.00002 0.00000 0.00011 0.00011 2.72876 R3 2.64240 0.00008 0.00000 0.00005 0.00006 2.64245 R4 2.58667 0.00013 0.00000 0.00021 0.00022 2.58689 R5 2.05483 -0.00001 -0.00000 -0.00003 -0.00003 2.05480 R6 2.69007 -0.00008 0.00000 -0.00010 -0.00010 2.68997 R7 2.05287 -0.00002 0.00000 -0.00004 -0.00004 2.05282 R8 2.59129 0.00002 -0.00000 -0.00000 -0.00001 2.59129 R9 2.05320 0.00003 0.00000 0.00007 0.00007 2.05327 R10 2.70682 0.00002 -0.00000 -0.00001 -0.00002 2.70680 R11 2.05040 0.00002 0.00001 0.00012 0.00013 2.05053 R12 2.67532 0.00008 -0.00003 -0.00008 -0.00011 2.67521 R13 2.67707 0.00001 -0.00003 0.00028 0.00025 2.67732 R14 2.82023 0.00009 0.00005 0.00019 0.00024 2.82047 R15 2.73119 -0.00012 -0.00000 -0.00035 -0.00035 2.73084 R16 2.70554 0.00002 0.00000 0.00002 0.00002 2.70556 R17 2.64238 0.00018 0.00001 0.00045 0.00046 2.64284 R18 2.70181 0.00007 0.00000 0.00010 0.00010 2.70190 R19 2.05657 -0.00002 -0.00000 -0.00007 -0.00007 2.05650 R20 2.58577 0.00005 0.00000 0.00013 0.00013 2.58590 R21 2.05482 -0.00001 -0.00000 -0.00004 -0.00004 2.05478 R22 2.69085 -0.00006 0.00000 -0.00021 -0.00021 2.69064 R23 2.05305 0.00001 0.00000 0.00003 0.00003 2.05308 R24 2.59040 0.00010 -0.00000 0.00024 0.00024 2.59064 R25 2.05337 0.00000 -0.00000 0.00001 0.00001 2.05337 R26 2.04646 0.00002 0.00001 0.00005 0.00006 2.04653 R27 2.29817 0.00016 -0.00001 0.00017 0.00016 2.29833 R28 2.10155 -0.00006 0.00001 -0.00020 -0.00020 2.10136 A1 2.08247 -0.00001 -0.00002 -0.00002 -0.00004 2.08243 A2 2.12018 -0.00002 0.00002 -0.00017 -0.00015 2.12003 A3 2.08052 0.00003 0.00000 0.00018 0.00018 2.08070 A4 2.11208 0.00005 0.00000 0.00027 0.00027 2.11235 A5 2.06472 -0.00007 -0.00000 -0.00047 -0.00047 2.06424 A6 2.10637 0.00002 -0.00000 0.00020 0.00020 2.10658 A7 2.09313 -0.00006 0.00001 -0.00032 -0.00032 2.09282 A8 2.10157 0.00005 -0.00000 0.00023 0.00023 2.10180 A9 2.08846 0.00001 -0.00000 0.00009 0.00009 2.08854 A10 2.10946 -0.00000 -0.00001 0.00001 -0.00000 2.10946 A11 2.08403 0.00004 0.00000 0.00029 0.00029 2.08432 A12 2.08966 -0.00004 0.00000 -0.00030 -0.00029 2.08937 A13 2.11473 0.00011 -0.00000 0.00045 0.00044 2.11517 A14 2.07994 -0.00010 0.00002 -0.00044 -0.00043 2.07952 A15 2.08833 -0.00001 -0.00001 -0.00000 -0.00001 2.08831 A16 2.05440 -0.00008 0.00002 -0.00037 -0.00035 2.05405 A17 2.08136 -0.00008 -0.00000 -0.00017 -0.00017 2.08118 A18 2.14738 0.00016 -0.00001 0.00054 0.00052 2.14790 A19 2.11224 0.00007 0.00002 -0.00003 -0.00001 2.11223 A20 2.06621 0.00020 0.00001 0.00093 0.00094 2.06715 A21 2.10351 -0.00020 -0.00002 -0.00083 -0.00085 2.10266 A22 2.07517 0.00007 0.00000 0.00034 0.00034 2.07551 A23 2.15131 -0.00008 -0.00001 -0.00031 -0.00032 2.15099 A24 2.05633 0.00001 0.00001 -0.00002 -0.00001 2.05633 A25 2.08497 -0.00007 -0.00000 -0.00029 -0.00029 2.08468 A26 2.08255 -0.00002 -0.00002 -0.00006 -0.00007 2.08248 A27 2.11565 0.00009 0.00002 0.00034 0.00036 2.11602 A28 2.13050 0.00002 -0.00001 -0.00000 -0.00001 2.13050 A29 2.07635 -0.00000 0.00000 0.00010 0.00010 2.07645 A30 2.07630 -0.00001 0.00000 -0.00010 -0.00010 2.07621 A31 2.11035 0.00005 0.00000 0.00017 0.00018 2.11053 A32 2.06465 -0.00003 -0.00000 -0.00011 -0.00011 2.06454 A33 2.10818 -0.00002 -0.00000 -0.00007 -0.00007 2.10811 A34 2.09324 -0.00003 0.00001 -0.00014 -0.00013 2.09311 A35 2.10122 0.00001 -0.00000 -0.00002 -0.00002 2.10120 A36 2.08872 0.00002 -0.00000 0.00016 0.00016 2.08888 A37 2.11261 -0.00002 -0.00001 -0.00006 -0.00007 2.11254 A38 2.08306 0.00001 0.00000 0.00006 0.00006 2.08312 A39 2.08751 0.00001 0.00001 -0.00000 0.00001 2.08752 A40 2.11128 0.00002 0.00000 0.00010 0.00010 2.11138 A41 2.07821 -0.00003 0.00000 -0.00014 -0.00014 2.07807 A42 2.09355 0.00001 -0.00000 0.00003 0.00002 2.09357 A43 2.18460 0.00007 -0.00004 0.00001 -0.00002 2.18459 A44 2.00732 0.00009 0.00002 -0.00002 0.00001 2.00733 A45 2.09024 0.00007 0.00002 -0.00001 0.00002 2.09025 D1 -0.00191 0.00007 0.00002 0.00122 0.00124 -0.00067 D2 -3.13758 0.00001 0.00001 0.00055 0.00056 -3.13702 D3 3.13324 0.00014 0.00003 0.00013 0.00017 3.13341 D4 -0.00243 0.00008 0.00002 -0.00053 -0.00051 -0.00294 D5 0.01201 -0.00009 -0.00004 -0.00114 -0.00118 0.01083 D6 -3.13965 -0.00019 -0.00002 -0.00118 -0.00120 -3.14085 D7 -3.12329 -0.00016 -0.00005 -0.00008 -0.00013 -3.12342 D8 0.00824 -0.00026 -0.00003 -0.00012 -0.00015 0.00808 D9 -3.11776 -0.00029 -0.00004 0.00083 0.00078 -3.11697 D10 0.01582 -0.00004 -0.00001 0.00036 0.00035 0.01618 D11 0.01740 -0.00021 -0.00003 -0.00025 -0.00029 0.01711 D12 -3.13220 0.00003 0.00000 -0.00072 -0.00072 -3.13292 D13 -0.00601 -0.00000 0.00000 -0.00038 -0.00038 -0.00639 D14 -3.13948 -0.00003 -0.00001 -0.00056 -0.00056 -3.14004 D15 3.12952 0.00006 0.00002 0.00030 0.00032 3.12983 D16 -0.00395 0.00003 0.00001 0.00012 0.00013 -0.00382 D17 0.00347 -0.00004 -0.00001 -0.00054 -0.00055 0.00292 D18 -3.12969 -0.00000 -0.00001 0.00015 0.00014 -3.12955 D19 3.13699 -0.00001 -0.00000 -0.00036 -0.00036 3.13663 D20 0.00383 0.00003 -0.00000 0.00033 0.00033 0.00416 D21 0.00722 0.00002 -0.00000 0.00059 0.00058 0.00780 D22 -3.11366 0.00007 -0.00000 0.00053 0.00052 -3.11313 D23 3.14035 -0.00002 -0.00001 -0.00010 -0.00011 3.14024 D24 0.01948 0.00003 -0.00001 -0.00016 -0.00017 0.01931 D25 -0.01474 0.00004 0.00003 0.00026 0.00029 -0.01445 D26 3.13733 0.00015 0.00001 0.00031 0.00032 3.13764 D27 3.10603 -0.00001 0.00003 0.00031 0.00034 3.10638 D28 -0.02509 0.00010 0.00001 0.00036 0.00037 -0.02471 D29 -0.04991 0.00074 0.00010 0.00055 0.00065 -0.04926 D30 -3.13858 -0.00088 -0.00008 -0.00084 -0.00092 -3.13950 D31 3.08105 0.00064 0.00012 0.00050 0.00062 3.08167 D32 -0.00762 -0.00098 -0.00006 -0.00088 -0.00095 -0.00857 D33 0.06503 -0.00075 -0.00011 -0.00057 -0.00068 0.06435 D34 -3.10681 -0.00064 -0.00007 -0.00011 -0.00018 -3.10699 D35 -3.13061 0.00092 0.00008 0.00090 0.00098 -3.12963 D36 -0.01926 0.00103 0.00012 0.00136 0.00147 -0.01779 D37 2.19912 0.00625 -0.00000 0.00000 -0.00000 2.19912 D38 -0.89360 0.00080 -0.00067 0.00059 -0.00009 -0.89368 D39 -0.88983 0.00463 -0.00018 -0.00140 -0.00159 -0.89142 D40 2.30064 -0.00082 -0.00086 -0.00081 -0.00167 2.29897 D41 -0.03893 0.00028 0.00004 0.00019 0.00024 -0.03869 D42 3.10797 0.00017 0.00003 0.00034 0.00037 3.10834 D43 3.13125 0.00017 0.00001 -0.00023 -0.00022 3.13103 D44 -0.00503 0.00007 -0.00000 -0.00009 -0.00009 -0.00512 D45 -3.10886 -0.00015 -0.00003 0.00015 0.00012 -3.10873 D46 0.05151 -0.00008 -0.00002 0.00083 0.00080 0.05231 D47 0.00280 -0.00004 0.00000 0.00061 0.00062 0.00342 D48 -3.12002 0.00003 0.00001 0.00129 0.00130 -3.11872 D49 -0.00196 0.00020 0.00003 0.00022 0.00025 -0.00172 D50 -3.13554 -0.00004 -0.00001 0.00068 0.00068 -3.13486 D51 3.13422 0.00031 0.00004 0.00007 0.00011 3.13433 D52 0.00064 0.00006 0.00001 0.00053 0.00054 0.00118 D53 0.00370 -0.00005 -0.00000 -0.00032 -0.00033 0.00338 D54 -3.13875 0.00000 0.00000 -0.00014 -0.00014 -3.13889 D55 -3.13248 -0.00015 -0.00001 -0.00017 -0.00019 -3.13267 D56 0.00825 -0.00010 -0.00001 0.00001 -0.00000 0.00824 D57 0.00002 -0.00001 0.00001 0.00022 0.00023 0.00025 D58 3.13961 0.00003 0.00001 0.00066 0.00067 3.14028 D59 -3.14069 -0.00006 0.00000 0.00004 0.00004 -3.14065 D60 -0.00110 -0.00002 0.00000 0.00048 0.00048 -0.00062 D61 -0.00238 0.00004 -0.00000 0.00031 0.00031 -0.00207 D62 3.13544 -0.00000 -0.00001 -0.00067 -0.00068 3.13476 D63 3.14120 0.00000 -0.00001 -0.00012 -0.00013 3.14107 D64 -0.00417 -0.00004 -0.00002 -0.00110 -0.00112 -0.00528 D65 0.00089 -0.00002 -0.00000 -0.00074 -0.00074 0.00015 D66 3.12354 -0.00008 -0.00001 -0.00142 -0.00143 3.12212 D67 -3.13692 0.00003 0.00001 0.00024 0.00025 -3.13667 D68 -0.01426 -0.00004 0.00000 -0.00044 -0.00044 -0.01470 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004467 0.001800 NO RMS Displacement 0.000790 0.001200 YES Predicted change in Energy=-7.969653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026709 0.034227 0.000772 2 6 0 0.005278 0.037132 1.429785 3 6 0 1.193007 0.082132 2.108923 4 6 0 2.420893 0.119058 1.389758 5 6 0 2.433448 0.113664 0.018576 6 6 0 1.215338 0.080390 -0.734288 7 6 0 1.181858 0.078361 -2.149551 8 6 0 -0.044645 -0.027830 -2.850741 9 6 0 -1.278956 -0.053956 -2.099676 10 6 0 -1.234186 -0.021297 -0.702244 11 1 0 -2.168211 -0.047713 -0.144393 12 6 0 -2.523561 -0.119544 -2.800351 13 6 0 -2.559466 -0.161664 -4.167633 14 6 0 -1.345325 -0.140598 -4.911072 15 6 0 -0.130500 -0.075991 -4.279075 16 1 0 0.782703 -0.079167 -4.861214 17 1 0 -1.384436 -0.180883 -5.996219 18 1 0 -3.510087 -0.212645 -4.691157 19 1 0 -3.442135 -0.135790 -2.218734 20 6 0 2.476278 0.123736 -2.891212 21 8 0 2.822057 -0.669384 -3.745962 22 1 0 3.169774 0.934357 -2.577396 23 1 0 3.385927 0.115486 -0.501242 24 1 0 3.359359 0.143279 1.936817 25 1 0 1.205917 0.082461 3.195153 26 1 0 -0.939732 -0.002402 1.966191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429374 0.000000 3 C 2.436042 1.368924 0.000000 4 C 2.815535 2.417336 1.423470 0.000000 5 C 2.461504 2.809516 2.430893 1.371251 0.000000 6 C 1.443997 2.479785 2.843300 2.442628 1.432377 7 C 2.467077 3.767982 4.258490 3.750143 2.503697 8 C 2.852245 4.281311 5.112939 4.907371 3.793936 9 C 2.446994 3.756947 4.882768 5.088710 4.277503 10 C 1.398326 2.466826 3.715457 4.213761 3.740232 11 H 2.147980 2.685012 4.048713 4.841623 4.607372 12 C 3.755557 4.930885 6.160724 6.485490 5.707248 13 C 4.881478 6.160237 7.316805 7.467756 6.521452 14 C 5.088764 6.485536 7.468136 7.345222 6.216526 15 C 4.282524 5.711595 6.525580 6.219592 5.007954 16 H 4.930204 6.339920 6.984066 6.465107 5.155045 17 H 6.152528 7.558067 8.509155 8.314034 7.130270 18 H 5.848852 7.063010 8.273275 8.500829 7.590367 19 H 4.076794 5.022574 6.345128 6.889214 6.292079 20 C 3.825772 4.978389 5.162351 4.281331 2.910121 21 O 4.759050 5.934793 6.123582 5.211353 3.864703 22 H 4.204128 5.184260 5.157081 4.118719 2.820422 23 H 3.450320 3.894071 3.409248 2.123013 1.085094 24 H 3.902002 3.393848 2.174038 1.086544 2.130220 25 H 3.424290 2.135442 1.086307 2.176456 3.405650 26 H 2.167446 1.087353 2.139180 3.411866 3.896796 6 7 8 9 10 6 C 0.000000 7 C 1.415660 0.000000 8 C 2.465491 1.416776 0.000000 9 C 2.846724 2.464873 1.445097 0.000000 10 C 2.451844 2.818137 2.455828 1.398530 0.000000 11 H 3.436975 3.906343 3.440094 2.148009 1.088255 12 C 4.276442 3.767338 2.481124 1.429786 2.464588 13 C 5.108384 4.257672 2.841907 2.434697 3.712814 14 C 4.904218 3.749746 2.439149 2.813514 4.211985 15 C 3.794897 2.506188 1.431722 2.463579 3.743640 16 H 4.152607 2.745406 2.174659 3.446327 4.622578 17 H 5.874947 4.631406 3.422352 3.900037 5.298511 18 H 6.170277 5.344042 3.928177 3.423288 4.596495 19 H 4.893094 4.629466 3.457459 2.167998 2.681024 20 C 2.498833 1.492529 2.525799 3.841860 4.310471 21 O 3.494837 2.407884 3.070992 4.461762 5.112470 22 H 2.818887 2.206262 3.366454 4.582159 4.881018 23 H 2.183346 2.752494 4.160471 4.934049 4.626506 24 H 3.425724 4.630781 5.876839 6.151922 5.300225 25 H 3.929454 5.344760 6.174861 5.850506 4.599410 26 H 3.455976 4.631090 4.899455 4.080319 2.684698 11 12 13 14 15 11 H 0.000000 12 C 2.680587 0.000000 13 C 4.043825 1.368402 0.000000 14 C 4.838078 2.417401 1.423827 0.000000 15 C 4.609627 2.813408 2.433031 1.370910 0.000000 16 H 5.563927 3.896174 3.414375 2.129498 1.082975 17 H 5.905583 3.393368 2.173659 1.086599 2.128836 18 H 4.743511 2.134725 1.086442 2.177096 3.407359 19 H 2.435884 1.087345 2.139621 3.412523 3.900706 20 C 5.398675 5.006579 5.202828 4.330630 2.959956 21 O 6.185511 5.456385 5.421842 4.359377 3.058417 22 H 5.947945 5.794350 6.046016 5.194968 3.848158 23 H 5.567983 6.345329 6.990489 6.472784 5.164683 24 H 5.909479 7.557684 8.508219 8.313135 7.131936 25 H 4.749132 7.063702 8.273350 8.501146 7.594419 26 H 2.442494 5.024157 6.346077 6.890598 6.297905 16 17 18 19 20 16 H 0.000000 17 H 2.448484 0.000000 18 H 4.298229 2.494511 0.000000 19 H 4.983489 4.301808 2.474551 0.000000 20 C 2.605815 4.963765 6.260153 5.962146 0.000000 21 O 2.398146 4.795505 6.418570 6.469718 1.216224 22 H 3.455599 5.802839 7.099587 6.707548 1.111991 23 H 5.081734 7.282786 8.075771 7.045236 2.557243 24 H 7.273367 9.248877 9.552278 7.975387 4.908165 25 H 8.069095 9.553042 9.193567 7.138781 6.217666 26 H 7.041742 7.976815 7.139412 4.877849 5.939646 21 22 23 24 25 21 O 0.000000 22 H 2.014557 0.000000 23 H 3.385585 2.242250 0.000000 24 H 5.765683 4.586923 2.438362 0.000000 25 H 7.166329 6.156687 4.291489 2.494879 0.000000 26 H 6.872016 6.197559 4.981309 4.301658 2.474138 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9694904 0.4443619 0.3071918 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1379348804 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000036 -0.000001 0.000024 Rot= 1.000000 -0.000009 -0.000014 0.000008 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) = -652.841167234 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003392 -0.000001830 0.000007435 2 6 -0.000002712 0.000008108 -0.000010281 3 6 0.000018482 0.000002580 -0.000009112 4 6 -0.000017854 -0.000004997 0.000033998 5 6 -0.000022553 0.000001085 -0.000027764 6 6 -0.000133739 0.004614422 0.000013285 7 6 -0.000949511 -0.005143883 -0.001942360 8 6 0.000002374 0.000006410 0.000038210 9 6 -0.000002332 -0.000002628 -0.000001238 10 6 -0.000018614 -0.000007806 -0.000001294 11 1 0.000001121 0.000001092 0.000004471 12 6 0.000004646 0.000003164 -0.000005622 13 6 -0.000007481 0.000005226 0.000017408 14 6 0.000021733 -0.000011193 0.000004210 15 6 -0.000007632 -0.000001947 -0.000045321 16 1 -0.000015567 0.000004555 0.000006506 17 1 0.000002781 0.000001999 -0.000000107 18 1 0.000001472 0.000001051 0.000005345 19 1 -0.000000650 -0.000001249 0.000003788 20 6 0.003542953 -0.002780807 0.006014187 21 8 -0.002432488 0.003308347 -0.004072319 22 1 0.000006746 -0.000001751 -0.000005621 23 1 0.000006540 0.000002423 -0.000004889 24 1 0.000006197 0.000003144 -0.000011641 25 1 -0.000001111 -0.000002526 -0.000005132 26 1 -0.000006192 -0.000002989 -0.000006143 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014187 RMS 0.001350954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006231427 RMS 0.000692996 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 22 out of 61 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= -7.02D-07 DEPred=-7.97D-07 R= 8.80D-01 Trust test= 8.80D-01 RLast= 5.84D-03 DXMaxT set to 6.41D-01 ITU= 0 1 0 Eigenvalues --- 0.00988 0.01431 0.01479 0.01710 0.01793 Eigenvalues --- 0.01860 0.01913 0.01965 0.01983 0.02069 Eigenvalues --- 0.02096 0.02111 0.02155 0.02177 0.02190 Eigenvalues --- 0.02217 0.02268 0.02423 0.02486 0.02573 Eigenvalues --- 0.02792 0.04625 0.13703 0.13901 0.14486 Eigenvalues --- 0.15100 0.15480 0.15851 0.15915 0.15997 Eigenvalues --- 0.16004 0.16118 0.19544 0.20096 0.21025 Eigenvalues --- 0.21980 0.22003 0.22418 0.22696 0.23567 Eigenvalues --- 0.24070 0.24789 0.25610 0.29846 0.31475 Eigenvalues --- 0.32979 0.35000 0.35126 0.35137 0.35175 Eigenvalues --- 0.35189 0.35222 0.35269 0.35711 0.35915 Eigenvalues --- 0.36815 0.36968 0.38851 0.39065 0.40524 Eigenvalues --- 0.40818 0.41533 0.43694 0.45311 0.46831 Eigenvalues --- 0.48859 0.49061 0.49351 0.50789 0.51527 Eigenvalues --- 0.850981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.32175072D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92013 0.07987 Iteration 1 RMS(Cart)= 0.00020732 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70113 -0.00002 -0.00002 -0.00002 -0.00004 2.70108 R2 2.72876 -0.00001 -0.00001 -0.00001 -0.00001 2.72874 R3 2.64245 0.00001 -0.00000 0.00001 0.00001 2.64246 R4 2.58689 0.00001 -0.00002 0.00004 0.00002 2.58691 R5 2.05480 0.00000 0.00000 0.00000 0.00001 2.05481 R6 2.68997 -0.00001 0.00001 -0.00005 -0.00004 2.68992 R7 2.05282 -0.00001 0.00000 -0.00002 -0.00001 2.05281 R8 2.59129 0.00001 0.00000 0.00002 0.00003 2.59131 R9 2.05327 -0.00000 -0.00001 0.00001 0.00000 2.05327 R10 2.70680 -0.00003 0.00000 -0.00006 -0.00006 2.70674 R11 2.05053 0.00001 -0.00001 0.00002 0.00001 2.05054 R12 2.67521 -0.00002 0.00001 0.00004 0.00005 2.67526 R13 2.67732 -0.00001 -0.00002 -0.00002 -0.00004 2.67728 R14 2.82047 0.00002 -0.00002 0.00007 0.00005 2.82052 R15 2.73084 0.00001 0.00003 -0.00000 0.00003 2.73086 R16 2.70556 0.00003 -0.00000 0.00007 0.00007 2.70563 R17 2.64284 0.00000 -0.00004 0.00001 -0.00002 2.64282 R18 2.70190 -0.00001 -0.00001 -0.00001 -0.00002 2.70189 R19 2.05650 0.00000 0.00001 -0.00000 0.00000 2.05651 R20 2.58590 -0.00001 -0.00001 -0.00002 -0.00003 2.58587 R21 2.05478 0.00000 0.00000 0.00000 0.00000 2.05479 R22 2.69064 0.00001 0.00002 0.00002 0.00004 2.69068 R23 2.05308 -0.00000 -0.00000 -0.00001 -0.00001 2.05307 R24 2.59064 -0.00002 -0.00002 -0.00002 -0.00004 2.59061 R25 2.05337 0.00000 -0.00000 0.00000 0.00000 2.05337 R26 2.04653 -0.00002 -0.00000 -0.00003 -0.00004 2.04649 R27 2.29833 0.00001 -0.00001 0.00003 0.00002 2.29835 R28 2.10136 0.00000 0.00002 -0.00002 -0.00001 2.10135 A1 2.08243 -0.00000 0.00000 0.00002 0.00002 2.08245 A2 2.12003 0.00000 0.00001 -0.00005 -0.00004 2.11999 A3 2.08070 0.00000 -0.00001 0.00004 0.00002 2.08072 A4 2.11235 -0.00000 -0.00002 0.00001 -0.00001 2.11234 A5 2.06424 -0.00001 0.00004 -0.00009 -0.00005 2.06419 A6 2.10658 0.00001 -0.00002 0.00008 0.00006 2.10664 A7 2.09282 0.00000 0.00003 -0.00003 -0.00001 2.09281 A8 2.10180 -0.00000 -0.00002 0.00002 -0.00000 2.10180 A9 2.08854 0.00000 -0.00001 0.00001 0.00001 2.08855 A10 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A11 2.08432 0.00002 -0.00002 0.00011 0.00008 2.08441 A12 2.08937 -0.00001 0.00002 -0.00010 -0.00008 2.08929 A13 2.11517 -0.00000 -0.00004 0.00005 0.00001 2.11518 A14 2.07952 0.00000 0.00003 -0.00008 -0.00004 2.07947 A15 2.08831 0.00000 0.00000 0.00003 0.00003 2.08835 A16 2.05405 0.00001 0.00003 -0.00004 -0.00001 2.05404 A17 2.08118 -0.00001 0.00001 -0.00000 0.00001 2.08119 A18 2.14790 -0.00000 -0.00004 0.00004 0.00000 2.14791 A19 2.11223 0.00006 0.00000 -0.00002 -0.00002 2.11220 A20 2.06715 -0.00006 -0.00008 -0.00017 -0.00025 2.06690 A21 2.10266 0.00007 0.00007 0.00019 0.00026 2.10292 A22 2.07551 -0.00003 -0.00003 0.00003 0.00001 2.07551 A23 2.15099 0.00004 0.00003 -0.00000 0.00002 2.15101 A24 2.05633 -0.00001 0.00000 -0.00003 -0.00003 2.05630 A25 2.08468 0.00001 0.00002 0.00001 0.00004 2.08471 A26 2.08248 0.00000 0.00001 0.00001 0.00001 2.08249 A27 2.11602 -0.00001 -0.00003 -0.00002 -0.00005 2.11597 A28 2.13050 0.00001 0.00000 -0.00004 -0.00004 2.13045 A29 2.07645 -0.00001 -0.00001 -0.00001 -0.00001 2.07644 A30 2.07621 0.00000 0.00001 0.00005 0.00006 2.07626 A31 2.11053 0.00000 -0.00001 0.00002 0.00001 2.11054 A32 2.06454 -0.00000 0.00001 -0.00004 -0.00003 2.06451 A33 2.10811 0.00000 0.00001 0.00002 0.00003 2.10814 A34 2.09311 0.00000 0.00001 -0.00001 0.00000 2.09311 A35 2.10120 -0.00001 0.00000 -0.00002 -0.00002 2.10118 A36 2.08888 0.00000 -0.00001 0.00003 0.00001 2.08889 A37 2.11254 0.00000 0.00001 0.00000 0.00001 2.11255 A38 2.08312 0.00000 -0.00000 0.00002 0.00001 2.08313 A39 2.08752 -0.00000 -0.00000 -0.00002 -0.00002 2.08750 A40 2.11138 -0.00000 -0.00001 0.00001 -0.00000 2.11138 A41 2.07807 0.00001 0.00001 -0.00001 0.00000 2.07808 A42 2.09357 -0.00000 -0.00000 0.00000 -0.00000 2.09357 A43 2.18459 0.00008 0.00000 -0.00000 -0.00000 2.18458 A44 2.00733 0.00008 -0.00000 0.00009 0.00009 2.00742 A45 2.09025 0.00006 -0.00000 -0.00008 -0.00009 2.09017 D1 -0.00067 0.00004 -0.00010 0.00010 0.00000 -0.00067 D2 -3.13702 -0.00000 -0.00004 0.00011 0.00007 -3.13695 D3 3.13341 0.00014 -0.00001 -0.00001 -0.00002 3.13339 D4 -0.00294 0.00010 0.00004 0.00001 0.00005 -0.00289 D5 0.01083 -0.00007 0.00009 -0.00012 -0.00003 0.01080 D6 -3.14085 -0.00016 0.00010 -0.00010 0.00000 -3.14085 D7 -3.12342 -0.00017 0.00001 -0.00002 -0.00001 -3.12343 D8 0.00808 -0.00026 0.00001 0.00001 0.00002 0.00810 D9 -3.11697 -0.00031 -0.00006 -0.00005 -0.00011 -3.11708 D10 0.01618 -0.00005 -0.00003 0.00002 -0.00000 0.01617 D11 0.01711 -0.00021 0.00002 -0.00015 -0.00013 0.01698 D12 -3.13292 0.00005 0.00006 -0.00008 -0.00002 -3.13295 D13 -0.00639 0.00001 0.00003 0.00001 0.00004 -0.00635 D14 -3.14004 -0.00002 0.00004 0.00000 0.00005 -3.13999 D15 3.12983 0.00006 -0.00003 -0.00001 -0.00003 3.12980 D16 -0.00382 0.00003 -0.00001 -0.00001 -0.00002 -0.00384 D17 0.00292 -0.00003 0.00004 -0.00009 -0.00004 0.00287 D18 -3.12955 -0.00001 -0.00001 -0.00007 -0.00008 -3.12963 D19 3.13663 -0.00001 0.00003 -0.00009 -0.00006 3.13657 D20 0.00416 0.00002 -0.00003 -0.00007 -0.00009 0.00407 D21 0.00780 0.00001 -0.00005 0.00006 0.00002 0.00782 D22 -3.11313 0.00005 -0.00004 0.00002 -0.00003 -3.11316 D23 3.14024 -0.00002 0.00001 0.00005 0.00005 3.14029 D24 0.01931 0.00003 0.00001 -0.00000 0.00001 0.01932 D25 -0.01445 0.00004 -0.00002 0.00004 0.00002 -0.01443 D26 3.13764 0.00014 -0.00003 0.00001 -0.00001 3.13763 D27 3.10638 -0.00001 -0.00003 0.00009 0.00006 3.10644 D28 -0.02471 0.00009 -0.00003 0.00006 0.00003 -0.02468 D29 -0.04926 0.00074 -0.00005 0.00016 0.00011 -0.04915 D30 -3.13950 -0.00087 0.00007 0.00023 0.00030 -3.13920 D31 3.08167 0.00063 -0.00005 0.00019 0.00014 3.08181 D32 -0.00857 -0.00097 0.00008 0.00026 0.00033 -0.00824 D33 0.06435 -0.00074 0.00005 -0.00019 -0.00013 0.06422 D34 -3.10699 -0.00064 0.00001 -0.00010 -0.00009 -3.10708 D35 -3.12963 0.00090 -0.00008 -0.00027 -0.00034 -3.12998 D36 -0.01779 0.00100 -0.00012 -0.00018 -0.00030 -0.01809 D37 2.19912 0.00623 0.00000 0.00000 0.00000 2.19912 D38 -0.89368 0.00080 0.00001 -0.00004 -0.00003 -0.89371 D39 -0.89142 0.00463 0.00013 0.00008 0.00020 -0.89122 D40 2.29897 -0.00080 0.00013 0.00004 0.00017 2.29914 D41 -0.03869 0.00027 -0.00002 0.00004 0.00002 -0.03867 D42 3.10834 0.00016 -0.00003 0.00004 0.00001 3.10835 D43 3.13103 0.00017 0.00002 -0.00004 -0.00002 3.13101 D44 -0.00512 0.00007 0.00001 -0.00004 -0.00004 -0.00516 D45 -3.10873 -0.00014 -0.00001 -0.00006 -0.00007 -3.10880 D46 0.05231 -0.00009 -0.00006 -0.00007 -0.00013 0.05217 D47 0.00342 -0.00005 -0.00005 0.00003 -0.00002 0.00340 D48 -3.11872 0.00000 -0.00010 0.00001 -0.00009 -3.11881 D49 -0.00172 0.00020 -0.00002 0.00013 0.00011 -0.00161 D50 -3.13486 -0.00005 -0.00005 0.00006 0.00000 -3.13486 D51 3.13433 0.00031 -0.00001 0.00014 0.00013 3.13445 D52 0.00118 0.00005 -0.00004 0.00006 0.00002 0.00120 D53 0.00338 -0.00004 0.00003 0.00001 0.00003 0.00341 D54 -3.13889 0.00001 0.00001 0.00002 0.00003 -3.13887 D55 -3.13267 -0.00015 0.00001 -0.00000 0.00001 -3.13266 D56 0.00824 -0.00010 0.00000 0.00001 0.00001 0.00825 D57 0.00025 -0.00001 -0.00002 0.00005 0.00003 0.00028 D58 3.14028 0.00002 -0.00005 0.00008 0.00002 3.14030 D59 -3.14065 -0.00006 -0.00000 0.00004 0.00004 -3.14061 D60 -0.00062 -0.00003 -0.00004 0.00007 0.00003 -0.00059 D61 -0.00207 0.00003 -0.00002 -0.00007 -0.00010 -0.00216 D62 3.13476 0.00001 0.00005 -0.00001 0.00005 3.13481 D63 3.14107 0.00000 0.00001 -0.00010 -0.00009 3.14099 D64 -0.00528 -0.00002 0.00009 -0.00004 0.00005 -0.00523 D65 0.00015 -0.00000 0.00006 0.00003 0.00009 0.00024 D66 3.12212 -0.00005 0.00011 0.00004 0.00016 3.12228 D67 -3.13667 0.00002 -0.00002 -0.00003 -0.00005 -3.13672 D68 -0.01470 -0.00003 0.00003 -0.00002 0.00002 -0.01468 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000889 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-3.769485D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4294 -DE/DX = 0.0 ! ! R2 R(1,6) 1.444 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3689 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4235 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3713 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4324 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0851 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4157 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4168 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4925 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4317 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3985 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4298 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3684 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4238 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3709 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.083 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2162 -DE/DX = 0.0 ! ! R28 R(20,22) 1.112 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3145 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.4687 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2153 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0288 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2725 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.698 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9096 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.4241 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.6648 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8632 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4228 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.712 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1904 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.1475 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.6516 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.6884 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.243 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.0659 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.0217 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 118.4389 -DE/DX = -0.0001 ! ! A21 A(8,7,20) 120.4733 -DE/DX = 0.0001 ! ! A22 A(7,8,9) 118.9178 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.2424 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.8188 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.4432 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.3171 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.2389 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.0684 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9721 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9578 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.9244 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2896 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.786 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.9262 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.3897 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.684 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.0396 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3539 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.6059 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9733 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.0648 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.9526 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.1676 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 115.0115 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 119.7627 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0381 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.7378 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.5314 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.1683 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 0.6205 -DE/DX = -0.0001 ! ! D6 D(2,1,6,7) -179.9576 -DE/DX = -0.0002 ! ! D7 D(10,1,6,5) -178.9588 -DE/DX = -0.0002 ! ! D8 D(10,1,6,7) 0.4631 -DE/DX = -0.0003 ! ! D9 D(2,1,10,9) -178.5894 -DE/DX = -0.0003 ! ! D10 D(2,1,10,11) 0.9268 -DE/DX = -0.0001 ! ! D11 D(6,1,10,9) 0.9806 -DE/DX = -0.0002 ! ! D12 D(6,1,10,11) -179.5033 -DE/DX = 0.0001 ! ! D13 D(1,2,3,4) -0.3661 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9111 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.3263 -DE/DX = 0.0001 ! ! D16 D(26,2,3,25) -0.2187 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.1671 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.3099 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.7156 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.2385 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.4469 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.3693 -DE/DX = 0.0001 ! ! D23 D(24,4,5,6) 179.9225 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.1062 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.8281 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7737 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) 177.9822 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.4159 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -2.8224 -DE/DX = 0.0007 ! ! D30 D(1,6,7,20) -179.8802 -DE/DX = -0.0009 ! ! D31 D(5,6,7,8) 176.5669 -DE/DX = 0.0006 ! ! D32 D(5,6,7,20) -0.4909 -DE/DX = -0.001 ! ! D33 D(6,7,8,9) 3.687 -DE/DX = -0.0007 ! ! D34 D(6,7,8,15) -178.0172 -DE/DX = -0.0006 ! ! D35 D(20,7,8,9) -179.3148 -DE/DX = 0.0009 ! ! D36 D(20,7,8,15) -1.0191 -DE/DX = 0.001 ! ! D37 D(6,7,20,21) 126.0001 -DE/DX = 0.0062 ! ! D38 D(6,7,20,22) -51.2041 -DE/DX = 0.0008 ! ! D39 D(8,7,20,21) -51.0745 -DE/DX = 0.0046 ! ! D40 D(8,7,20,22) 131.7213 -DE/DX = -0.0008 ! ! D41 D(7,8,9,10) -2.2169 -DE/DX = 0.0003 ! ! D42 D(7,8,9,12) 178.095 -DE/DX = 0.0002 ! ! D43 D(15,8,9,10) 179.3947 -DE/DX = 0.0002 ! ! D44 D(15,8,9,12) -0.2934 -DE/DX = 0.0001 ! ! D45 D(7,8,15,14) -178.1173 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) 2.9971 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) 0.196 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.6896 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.0983 -DE/DX = 0.0002 ! ! D50 D(8,9,10,11) -179.6145 -DE/DX = -0.0001 ! ! D51 D(12,9,10,1) 179.5836 -DE/DX = 0.0003 ! ! D52 D(12,9,10,11) 0.0674 -DE/DX = 0.0001 ! ! D53 D(8,9,12,13) 0.1935 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.8454 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.4888 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.4723 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) 0.0141 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9247 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.9461 -DE/DX = -0.0001 ! ! D60 D(19,12,13,18) -0.0355 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.1185 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.6085 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9702 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.3028 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0084 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.8842 -DE/DX = -0.0001 ! ! D67 D(17,14,15,8) -179.7179 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.8421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00883656 RMS(Int)= 0.00576151 Iteration 2 RMS(Cart)= 0.00018791 RMS(Int)= 0.00575810 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00575810 Iteration 1 RMS(Cart)= 0.00377034 RMS(Int)= 0.00245485 Iteration 2 RMS(Cart)= 0.00160853 RMS(Int)= 0.00273858 Iteration 3 RMS(Cart)= 0.00068601 RMS(Int)= 0.00300409 Iteration 4 RMS(Cart)= 0.00029255 RMS(Int)= 0.00313651 Iteration 5 RMS(Cart)= 0.00012475 RMS(Int)= 0.00319594 Iteration 6 RMS(Cart)= 0.00005320 RMS(Int)= 0.00322179 Iteration 7 RMS(Cart)= 0.00002269 RMS(Int)= 0.00323290 Iteration 8 RMS(Cart)= 0.00000967 RMS(Int)= 0.00323766 Iteration 9 RMS(Cart)= 0.00000413 RMS(Int)= 0.00323969 Iteration 10 RMS(Cart)= 0.00000176 RMS(Int)= 0.00324055 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00324092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026298 0.029954 0.002985 2 6 0 0.004133 0.040405 1.431978 3 6 0 1.191183 0.088119 2.112168 4 6 0 2.419867 0.120531 1.394175 5 6 0 2.433916 0.107372 0.023048 6 6 0 1.216627 0.070419 -0.730900 7 6 0 1.184589 0.057550 -2.146118 8 6 0 -0.041814 -0.038852 -2.848740 9 6 0 -1.276840 -0.059348 -2.098646 10 6 0 -1.233184 -0.025548 -0.701167 11 1 0 -2.167852 -0.046865 -0.144171 12 6 0 -2.521193 -0.118425 -2.800338 13 6 0 -2.556280 -0.158782 -4.167675 14 6 0 -1.341501 -0.142250 -4.910211 15 6 0 -0.126866 -0.084346 -4.277249 16 1 0 0.786720 -0.091630 -4.858714 17 1 0 -1.379984 -0.180907 -5.995440 18 1 0 -3.506752 -0.204485 -4.691949 19 1 0 -3.440278 -0.130362 -2.219420 20 6 0 2.479126 0.116081 -2.886718 21 8 0 2.794070 -0.615510 -3.806209 22 1 0 3.166360 0.930555 -2.569130 23 1 0 3.386996 0.105046 -0.495678 24 1 0 3.357794 0.147146 1.942047 25 1 0 1.202898 0.094435 3.198388 26 1 0 -0.941550 0.005116 1.967499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429355 0.000000 3 C 2.436042 1.368950 0.000000 4 C 2.815553 2.417358 1.423457 0.000000 5 C 2.461513 2.809522 2.430880 1.371262 0.000000 6 C 1.443983 2.479735 2.843237 2.442590 1.432339 7 C 2.466911 3.767829 4.258401 3.750140 2.503713 8 C 2.852597 4.281698 5.113415 4.907913 3.794441 9 C 2.447179 3.757147 4.883016 5.088988 4.277743 10 C 1.398386 2.466904 3.715553 4.213856 3.740291 11 H 2.147977 2.685029 4.048753 4.841662 4.607387 12 C 3.755681 4.931024 6.160935 6.485763 5.707503 13 C 4.881684 6.160480 7.317163 7.468215 6.521890 14 C 5.089097 6.485943 7.468693 7.345899 6.217164 15 C 4.282941 5.712092 6.526228 6.220360 5.008683 16 H 4.930709 6.340558 6.984919 6.466127 5.156011 17 H 6.152888 7.558525 8.509794 8.314815 7.130998 18 H 5.849010 7.063198 8.273586 8.501256 7.590782 19 H 4.076769 5.022533 6.345142 6.889290 6.292164 20 C 3.825565 4.978197 5.162213 4.281305 2.910130 21 O 4.783415 5.970978 6.171834 5.265527 3.913499 22 H 4.197609 5.176959 5.150298 4.113535 2.816645 23 H 3.450345 3.894072 3.409214 2.122998 1.085101 24 H 3.902022 3.393907 2.174081 1.086545 2.130186 25 H 3.424278 2.135453 1.086301 2.176438 3.405636 26 H 2.167399 1.087357 2.139246 3.411913 3.896808 6 7 8 9 10 6 C 0.000000 7 C 1.415639 0.000000 8 C 2.465940 1.416699 0.000000 9 C 2.846918 2.464660 1.445112 0.000000 10 C 2.451870 2.817874 2.455934 1.398569 0.000000 11 H 3.436961 3.906091 3.440174 2.148030 1.088257 12 C 4.276626 3.767199 2.481128 1.429782 2.464571 13 C 5.108697 4.257651 2.841921 2.434694 3.712817 14 C 4.904680 3.749835 2.439168 2.813530 4.212054 15 C 3.795460 2.506346 1.431761 2.463610 3.743763 16 H 4.153303 2.745675 2.174683 3.446345 4.622724 17 H 5.875452 4.631542 3.422368 3.900054 5.298586 18 H 6.170557 5.344024 3.928186 3.423272 4.596462 19 H 4.893134 4.629263 3.457452 2.167970 2.680921 20 C 2.498707 1.492562 2.525982 3.841758 4.310213 21 O 3.523684 2.408183 3.048199 4.449426 5.119386 22 H 2.814317 2.206466 3.363080 4.576383 4.874362 23 H 2.183353 2.752599 4.161051 4.934358 4.626591 24 H 3.425658 4.630760 5.877378 6.152209 5.300329 25 H 3.929385 5.344664 6.175340 5.850754 4.599502 26 H 3.455915 4.630881 4.899757 4.080455 2.684729 11 12 13 14 15 11 H 0.000000 12 C 2.680522 0.000000 13 C 4.043760 1.368382 0.000000 14 C 4.838088 2.417396 1.423840 0.000000 15 C 4.609703 2.813402 2.433023 1.370888 0.000000 16 H 5.564029 3.896141 3.414336 2.129446 1.082956 17 H 5.905596 3.393367 2.173681 1.086599 2.128805 18 H 4.743394 2.134695 1.086438 2.177113 3.407350 19 H 2.435713 1.087348 2.139617 3.412531 3.900702 20 C 5.398381 5.006560 5.203049 4.331103 2.960564 21 O 6.193105 5.432393 5.381961 4.306477 3.005974 22 H 5.940504 5.788097 6.040746 5.191568 3.846171 23 H 5.568030 6.345715 6.991115 6.473634 5.165595 24 H 5.909544 7.557992 8.508735 8.313878 7.132748 25 H 4.749170 7.063914 8.273719 8.501727 7.595089 26 H 2.442471 5.024222 6.346225 6.890905 6.298301 16 17 18 19 20 16 H 0.000000 17 H 2.448413 0.000000 18 H 4.298191 2.494551 0.000000 19 H 4.983461 4.301825 2.474533 0.000000 20 C 2.606943 4.964382 6.260379 5.961993 0.000000 21 O 2.326300 4.733323 6.376036 6.451385 1.216503 22 H 3.456840 5.800362 7.094018 6.700411 1.111989 23 H 5.082932 7.283766 8.076401 7.045450 2.557620 24 H 7.274461 9.249750 9.552776 7.975500 4.908156 25 H 8.069988 9.553720 9.193887 7.138785 6.217535 26 H 7.042262 7.977170 7.139498 4.877733 5.939424 21 22 23 24 25 21 O 0.000000 22 H 2.014766 0.000000 23 H 3.439531 2.242620 0.000000 24 H 5.825966 4.582695 2.438264 0.000000 25 H 7.218049 6.149678 4.291448 2.494945 0.000000 26 H 6.904762 6.189698 4.981319 4.301765 2.474211 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9711434 0.4440948 0.3068393 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.2311987884 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002344 -0.007367 -0.003454 Rot= 0.999998 -0.001063 -0.000633 -0.001358 Ang= -0.21 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) = -652.841971424 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260452 0.000077003 0.000227120 2 6 -0.000088721 -0.000001319 -0.000007137 3 6 0.000023365 0.000008415 0.000013137 4 6 -0.000081310 -0.000002197 0.000058784 5 6 -0.000131558 -0.000279805 -0.000095983 6 6 -0.000694654 0.004090397 0.000410503 7 6 0.002004657 -0.004854822 -0.000114859 8 6 -0.000101572 -0.000629433 -0.000708586 9 6 0.000045571 0.000118289 -0.000034120 10 6 0.000045972 0.000144411 -0.000048757 11 1 -0.000004939 -0.000083124 0.000009060 12 6 -0.000025379 0.000006806 0.000052740 13 6 -0.000012379 -0.000052618 -0.000082776 14 6 -0.000277748 0.000025118 0.000265488 15 6 0.000011653 -0.000181159 -0.000410123 16 1 -0.000335422 0.000006696 0.000224562 17 1 0.000007147 0.000064230 -0.000000620 18 1 -0.000026775 -0.000010899 0.000021002 19 1 0.000002493 0.000005999 0.000009012 20 6 -0.001667337 0.002279514 -0.000494701 21 8 -0.000267092 0.001388740 -0.001601766 22 1 0.001326559 -0.002180153 0.002320462 23 1 -0.000016984 0.000036395 -0.000036358 24 1 0.000000424 0.000033993 0.000001606 25 1 0.000000173 -0.000003184 -0.000003327 26 1 0.000003401 -0.000007294 0.000025637 ------------------------------------------------------------------- Cartesian Forces: Max 0.004854822 RMS 0.000956829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003929803 RMS 0.000544209 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00982 0.01431 0.01479 0.01710 0.01793 Eigenvalues --- 0.01860 0.01913 0.01965 0.01983 0.02069 Eigenvalues --- 0.02096 0.02111 0.02155 0.02177 0.02190 Eigenvalues --- 0.02217 0.02268 0.02422 0.02486 0.02574 Eigenvalues --- 0.02793 0.04620 0.13702 0.13902 0.14487 Eigenvalues --- 0.15099 0.15481 0.15852 0.15915 0.15997 Eigenvalues --- 0.16004 0.16118 0.19547 0.20094 0.21024 Eigenvalues --- 0.21980 0.22004 0.22420 0.22695 0.23565 Eigenvalues --- 0.24073 0.24792 0.25616 0.29849 0.31474 Eigenvalues --- 0.32977 0.35000 0.35126 0.35137 0.35175 Eigenvalues --- 0.35189 0.35222 0.35269 0.35712 0.35915 Eigenvalues --- 0.36818 0.36968 0.38851 0.39065 0.40524 Eigenvalues --- 0.40818 0.41533 0.43696 0.45310 0.46831 Eigenvalues --- 0.48859 0.49062 0.49350 0.50789 0.51531 Eigenvalues --- 0.850981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.99750892D-04 EMin= 9.82235850D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01492844 RMS(Int)= 0.00062679 Iteration 2 RMS(Cart)= 0.00058509 RMS(Int)= 0.00014733 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00014733 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70109 0.00000 0.00000 0.00005 0.00005 2.70114 R2 2.72873 -0.00022 0.00000 -0.00015 -0.00015 2.72858 R3 2.64257 -0.00023 0.00000 -0.00038 -0.00039 2.64218 R4 2.58694 -0.00007 0.00000 -0.00034 -0.00034 2.58660 R5 2.05481 0.00001 0.00000 -0.00004 -0.00004 2.05477 R6 2.68994 -0.00007 0.00000 -0.00058 -0.00058 2.68937 R7 2.05281 -0.00000 0.00000 -0.00002 -0.00002 2.05279 R8 2.59131 0.00009 0.00000 0.00041 0.00041 2.59172 R9 2.05327 0.00000 0.00000 0.00004 0.00004 2.05332 R10 2.70673 -0.00015 0.00000 0.00036 0.00036 2.70709 R11 2.05054 0.00000 0.00000 -0.00091 -0.00091 2.04963 R12 2.67517 0.00060 0.00000 0.00378 0.00378 2.67895 R13 2.67717 0.00120 0.00000 0.00367 0.00367 2.68084 R14 2.82053 -0.00058 0.00000 -0.00554 -0.00554 2.81500 R15 2.73087 0.00036 0.00000 -0.00005 -0.00005 2.73081 R16 2.70564 0.00022 0.00000 -0.00024 -0.00024 2.70539 R17 2.64291 -0.00002 0.00000 -0.00032 -0.00032 2.64259 R18 2.70190 -0.00003 0.00000 -0.00007 -0.00007 2.70182 R19 2.05651 0.00001 0.00000 0.00005 0.00005 2.05656 R20 2.58587 -0.00020 0.00000 -0.00014 -0.00014 2.58573 R21 2.05479 0.00000 0.00000 -0.00002 -0.00002 2.05477 R22 2.69067 -0.00018 0.00000 -0.00069 -0.00069 2.68997 R23 2.05307 0.00001 0.00000 0.00002 0.00002 2.05309 R24 2.59060 0.00019 0.00000 0.00069 0.00069 2.59130 R25 2.05338 -0.00000 0.00000 0.00007 0.00007 2.05345 R26 2.04649 -0.00040 0.00000 -0.00102 -0.00102 2.04547 R27 2.29886 0.00031 0.00000 0.00150 0.00150 2.30036 R28 2.10135 -0.00011 0.00000 -0.00119 -0.00119 2.10016 A1 2.08240 0.00023 0.00000 0.00226 0.00226 2.08466 A2 2.12009 -0.00006 0.00000 -0.00233 -0.00232 2.11777 A3 2.08068 -0.00017 0.00000 0.00005 0.00005 2.08073 A4 2.11234 -0.00007 0.00000 -0.00013 -0.00013 2.11221 A5 2.06419 0.00006 0.00000 -0.00020 -0.00020 2.06399 A6 2.10664 0.00001 0.00000 0.00033 0.00033 2.10697 A7 2.09283 -0.00009 0.00000 -0.00139 -0.00139 2.09144 A8 2.10178 0.00004 0.00000 0.00080 0.00080 2.10259 A9 2.08854 0.00004 0.00000 0.00059 0.00059 2.08913 A10 2.10944 0.00003 0.00000 0.00116 0.00116 2.11061 A11 2.08441 -0.00002 0.00000 -0.00037 -0.00037 2.08404 A12 2.08929 -0.00001 0.00000 -0.00080 -0.00080 2.08850 A13 2.11515 0.00008 0.00000 0.00078 0.00078 2.11593 A14 2.07947 -0.00000 0.00000 -0.00221 -0.00221 2.07726 A15 2.08837 -0.00008 0.00000 0.00142 0.00142 2.08980 A16 2.05412 -0.00018 0.00000 -0.00273 -0.00273 2.05139 A17 2.08099 0.00044 0.00000 0.00043 0.00043 2.08142 A18 2.14800 -0.00026 0.00000 0.00227 0.00227 2.15028 A19 2.11299 -0.00034 0.00000 -0.00216 -0.00219 2.11080 A20 2.06697 -0.00035 0.00000 -0.00076 -0.00079 2.06617 A21 2.10296 0.00071 0.00000 0.00260 0.00256 2.10552 A22 2.07529 -0.00047 0.00000 0.00015 0.00015 2.07543 A23 2.15127 0.00093 0.00000 0.00163 0.00162 2.15289 A24 2.05630 -0.00045 0.00000 -0.00185 -0.00185 2.05445 A25 2.08476 0.00034 0.00000 0.00026 0.00025 2.08501 A26 2.08247 0.00026 0.00000 0.00193 0.00194 2.08441 A27 2.11595 -0.00060 0.00000 -0.00219 -0.00219 2.11376 A28 2.13064 0.00022 0.00000 0.00084 0.00083 2.13147 A29 2.07636 -0.00011 0.00000 -0.00046 -0.00046 2.07590 A30 2.07618 -0.00011 0.00000 -0.00040 -0.00040 2.07578 A31 2.11055 0.00006 0.00000 -0.00035 -0.00035 2.11020 A32 2.06450 -0.00004 0.00000 -0.00011 -0.00011 2.06439 A33 2.10813 -0.00002 0.00000 0.00046 0.00046 2.10859 A34 2.09311 -0.00013 0.00000 -0.00118 -0.00118 2.09193 A35 2.10118 0.00003 0.00000 0.00055 0.00055 2.10173 A36 2.08889 0.00010 0.00000 0.00063 0.00063 2.08953 A37 2.11254 0.00021 0.00000 0.00135 0.00135 2.11389 A38 2.08313 -0.00010 0.00000 -0.00033 -0.00033 2.08280 A39 2.08750 -0.00012 0.00000 -0.00102 -0.00102 2.08648 A40 2.11139 0.00005 0.00000 0.00010 0.00010 2.11149 A41 2.07808 -0.00003 0.00000 -0.00091 -0.00091 2.07717 A42 2.09354 -0.00001 0.00000 0.00081 0.00081 2.09435 A43 2.18463 0.00087 0.00000 0.00709 0.00608 2.19071 A44 2.00759 -0.00046 0.00000 -0.00222 -0.00322 2.00436 A45 2.09019 -0.00037 0.00000 -0.00181 -0.00282 2.08737 D1 0.00003 0.00003 0.00000 -0.00207 -0.00207 -0.00204 D2 -3.13705 -0.00000 0.00000 -0.00090 -0.00090 -3.13795 D3 3.13580 0.00010 0.00000 -0.00398 -0.00398 3.13182 D4 -0.00128 0.00006 0.00000 -0.00281 -0.00281 -0.00409 D5 0.00970 -0.00003 0.00000 0.00432 0.00432 0.01401 D6 3.13961 -0.00012 0.00000 0.00169 0.00170 3.14131 D7 -3.12621 -0.00009 0.00000 0.00619 0.00619 -3.12002 D8 0.00371 -0.00018 0.00000 0.00357 0.00357 0.00728 D9 -3.12221 -0.00018 0.00000 0.00567 0.00567 -3.11653 D10 0.01532 -0.00006 0.00000 0.00091 0.00091 0.01623 D11 0.01357 -0.00012 0.00000 0.00377 0.00378 0.01735 D12 -3.13209 0.00000 0.00000 -0.00099 -0.00099 -3.13308 D13 -0.00622 -0.00001 0.00000 -0.00097 -0.00097 -0.00719 D14 -3.14030 -0.00002 0.00000 0.00034 0.00034 -3.13996 D15 3.13076 0.00003 0.00000 -0.00218 -0.00218 3.12857 D16 -0.00332 0.00001 0.00000 -0.00087 -0.00087 -0.00419 D17 0.00233 -0.00003 0.00000 0.00168 0.00167 0.00400 D18 -3.12975 -0.00002 0.00000 0.00177 0.00177 -3.12798 D19 3.13646 -0.00001 0.00000 0.00038 0.00037 3.13684 D20 0.00438 -0.00000 0.00000 0.00047 0.00047 0.00485 D21 0.00791 0.00003 0.00000 0.00077 0.00077 0.00868 D22 -3.11222 0.00002 0.00000 0.00090 0.00090 -3.11132 D23 3.13997 0.00002 0.00000 0.00068 0.00068 3.14065 D24 0.01983 0.00001 0.00000 0.00081 0.00081 0.02064 D25 -0.01371 -0.00000 0.00000 -0.00371 -0.00370 -0.01741 D26 3.14004 0.00009 0.00000 -0.00096 -0.00096 3.13908 D27 3.10632 0.00001 0.00000 -0.00388 -0.00388 3.10244 D28 -0.02312 0.00010 0.00000 -0.00113 -0.00114 -0.02425 D29 -0.03682 0.00049 0.00000 -0.01086 -0.01086 -0.04768 D30 3.12927 -0.00082 0.00000 0.00416 0.00414 3.13341 D31 3.09243 0.00039 0.00000 -0.01367 -0.01367 3.07876 D32 -0.02467 -0.00091 0.00000 0.00135 0.00133 -0.02334 D33 0.05188 -0.00050 0.00000 0.01080 0.01079 0.06267 D34 -3.11778 -0.00047 0.00000 0.00745 0.00744 -3.11034 D35 -3.11472 0.00082 0.00000 -0.00458 -0.00459 -3.11931 D36 -0.00119 0.00085 0.00000 -0.00793 -0.00794 -0.00913 D37 2.30383 0.00256 0.00000 0.00000 0.00001 2.30384 D38 -0.88026 0.00393 0.00000 0.08423 0.08421 -0.79605 D39 -0.81341 0.00127 0.00000 0.01500 0.01503 -0.79838 D40 2.28569 0.00265 0.00000 0.09924 0.09923 2.38492 D41 -0.03419 0.00017 0.00000 -0.00350 -0.00351 -0.03770 D42 3.11107 0.00012 0.00000 -0.00264 -0.00264 3.10843 D43 3.13394 0.00012 0.00000 -0.00039 -0.00040 3.13354 D44 -0.00399 0.00006 0.00000 0.00048 0.00047 -0.00352 D45 -3.11120 -0.00005 0.00000 0.00327 0.00327 -3.10793 D46 0.05063 -0.00005 0.00000 0.00331 0.00331 0.05395 D47 0.00261 -0.00002 0.00000 -0.00002 -0.00001 0.00260 D48 -3.11874 -0.00002 0.00000 0.00003 0.00003 -3.11871 D49 0.00176 0.00013 0.00000 -0.00379 -0.00380 -0.00203 D50 -3.13576 0.00001 0.00000 0.00097 0.00097 -3.13479 D51 3.13962 0.00019 0.00000 -0.00467 -0.00468 3.13494 D52 0.00210 0.00007 0.00000 0.00009 0.00009 0.00218 D53 0.00269 -0.00005 0.00000 -0.00014 -0.00014 0.00255 D54 -3.13876 -0.00000 0.00000 -0.00040 -0.00040 -3.13916 D55 -3.13517 -0.00010 0.00000 0.00073 0.00074 -3.13443 D56 0.00657 -0.00006 0.00000 0.00048 0.00048 0.00705 D57 0.00012 -0.00001 0.00000 -0.00064 -0.00064 -0.00051 D58 3.14062 0.00003 0.00000 -0.00017 -0.00017 3.14044 D59 3.14157 -0.00006 0.00000 -0.00038 -0.00037 3.14120 D60 -0.00112 -0.00002 0.00000 0.00009 0.00009 -0.00103 D61 -0.00160 0.00006 0.00000 0.00112 0.00111 -0.00048 D62 3.13495 0.00005 0.00000 0.00123 0.00123 3.13618 D63 3.14109 0.00002 0.00000 0.00065 0.00065 -3.14144 D64 -0.00555 0.00001 0.00000 0.00077 0.00077 -0.00478 D65 0.00016 -0.00004 0.00000 -0.00078 -0.00078 -0.00062 D66 3.12134 -0.00004 0.00000 -0.00084 -0.00084 3.12050 D67 -3.13638 -0.00003 0.00000 -0.00090 -0.00090 -3.13727 D68 -0.01520 -0.00003 0.00000 -0.00096 -0.00096 -0.01616 Item Value Threshold Converged? Maximum Force 0.003601 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.107631 0.001800 NO RMS Displacement 0.014852 0.001200 NO Predicted change in Energy=-3.056160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023852 0.037054 -0.001072 2 6 0 0.004178 0.043432 1.428022 3 6 0 1.190083 0.087436 2.110098 4 6 0 2.418706 0.118758 1.392558 5 6 0 2.434534 0.110226 0.021199 6 6 0 1.218550 0.080247 -0.735525 7 6 0 1.186170 0.073400 -2.152776 8 6 0 -0.042579 -0.033039 -2.853769 9 6 0 -1.276303 -0.056191 -2.101667 10 6 0 -1.230885 -0.019444 -0.704489 11 1 0 -2.164933 -0.043741 -0.146520 12 6 0 -2.522852 -0.121945 -2.798773 13 6 0 -2.562120 -0.166119 -4.165806 14 6 0 -1.349238 -0.146053 -4.910649 15 6 0 -0.132381 -0.082297 -4.281733 16 1 0 0.779294 -0.087762 -4.865210 17 1 0 -1.390134 -0.186596 -5.995759 18 1 0 -3.513781 -0.217064 -4.687449 19 1 0 -3.439749 -0.136080 -2.214477 20 6 0 2.478872 0.129180 -2.890891 21 8 0 2.797848 -0.596933 -3.814379 22 1 0 3.200532 0.884757 -2.512173 23 1 0 3.389003 0.106113 -0.493938 24 1 0 3.356438 0.140757 1.941015 25 1 0 1.200995 0.090393 3.196329 26 1 0 -0.942507 0.006930 1.961651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429383 0.000000 3 C 2.435819 1.368771 0.000000 4 C 2.813356 2.415963 1.423151 0.000000 5 C 2.459576 2.808958 2.431599 1.371477 0.000000 6 C 1.443901 2.481329 2.845775 2.443480 1.432532 7 C 2.468867 3.770958 4.262899 3.753745 2.507177 8 C 2.853620 4.282730 5.116048 4.910424 3.797639 9 C 2.447412 3.756097 4.882894 5.088547 4.278383 10 C 1.398183 2.465144 3.714082 4.211439 3.738814 11 H 2.147536 2.681758 4.045450 4.837863 4.605099 12 C 3.754653 4.927376 6.158469 6.484149 5.708049 13 C 4.881506 6.157980 7.316440 7.468949 6.524870 14 C 5.088627 6.484319 7.469509 7.348330 6.221394 15 C 4.283700 5.712772 6.529413 6.224633 5.014115 16 H 4.931578 6.342144 6.989589 6.472247 5.162946 17 H 6.152481 7.557086 8.511024 8.317916 7.135823 18 H 5.848616 7.059949 8.271983 8.501392 7.593480 19 H 4.074002 5.016041 6.339342 6.884559 6.290161 20 C 3.824025 4.978401 5.164553 4.283884 2.912489 21 O 4.785942 5.974733 6.176787 5.269550 3.917108 22 H 4.173833 5.142922 5.103236 4.055235 2.757649 23 H 3.448952 3.892930 3.408314 2.121439 1.084618 24 H 3.899848 3.392681 2.173598 1.086568 2.129913 25 H 3.424393 2.135764 1.086290 2.176514 3.406385 26 H 2.167283 1.087338 2.139266 3.410883 3.896207 6 7 8 9 10 6 C 0.000000 7 C 1.417637 0.000000 8 C 2.467841 1.418642 0.000000 9 C 2.847674 2.466410 1.445084 0.000000 10 C 2.451659 2.819274 2.455944 1.398399 0.000000 11 H 3.436606 3.907515 3.440014 2.147654 1.088286 12 C 4.277378 3.769922 2.482475 1.429743 2.462867 13 C 5.110870 4.261377 2.843806 2.434354 3.711391 14 C 4.906772 3.752641 2.439443 2.811366 4.209730 15 C 3.798293 2.509039 1.431633 2.462099 3.742638 16 H 4.156377 2.747511 2.173560 3.444364 4.621373 17 H 5.877626 4.633946 3.422219 3.897937 5.296304 18 H 6.172605 5.347754 3.930075 3.423223 4.595067 19 H 4.892223 4.631071 3.458334 2.167858 2.678200 20 C 2.497280 1.489632 2.526937 3.841689 4.308681 21 O 3.525918 2.409933 3.051028 4.452470 5.122070 22 H 2.780642 2.201164 3.387744 4.593032 4.870601 23 H 2.184011 2.757769 4.167005 4.937228 4.626388 24 H 3.426090 4.633975 5.879922 6.151776 5.297913 25 H 3.931906 5.349153 6.177816 5.850406 4.598095 26 H 3.456921 4.632946 4.898953 4.077494 2.681820 11 12 13 14 15 11 H 0.000000 12 C 2.677437 0.000000 13 C 4.040717 1.368310 0.000000 14 C 4.834537 2.416190 1.423473 0.000000 15 C 4.607900 2.813378 2.433946 1.371255 0.000000 16 H 5.562054 3.895574 3.414726 2.129815 1.082417 17 H 5.902060 3.392337 2.173177 1.086636 2.128545 18 H 4.740196 2.134967 1.086447 2.177179 3.408319 19 H 2.431076 1.087337 2.139818 3.411698 3.900657 20 C 5.396888 5.008871 5.208090 4.337003 2.966110 21 O 6.195838 5.437547 5.388725 4.313168 3.011563 22 H 5.936888 5.818308 6.086624 5.245537 3.895490 23 H 5.566810 6.349355 6.998042 6.482427 5.175234 24 H 5.905708 7.556498 8.509804 8.316907 7.137521 25 H 4.745746 7.060692 8.272114 8.501923 7.597969 26 H 2.437474 5.017543 6.340254 6.886025 6.296357 16 17 18 19 20 16 H 0.000000 17 H 2.448331 0.000000 18 H 4.298699 2.494491 0.000000 19 H 4.982875 4.301345 2.475404 0.000000 20 C 2.614108 4.970827 6.265732 5.963051 0.000000 21 O 2.331965 4.739829 6.383041 6.455981 1.217299 22 H 3.513540 5.861516 7.143377 6.724884 1.111358 23 H 5.094722 7.293550 8.083218 7.046331 2.564031 24 H 7.281386 9.253620 9.553245 7.970754 4.910964 25 H 8.074527 9.554326 9.191170 7.131944 6.220026 26 H 7.041278 7.972339 7.132472 4.867927 5.938682 21 22 23 24 25 21 O 0.000000 22 H 2.013281 0.000000 23 H 3.445151 2.171424 0.000000 24 H 5.829302 4.517602 2.435417 0.000000 25 H 7.223045 6.100505 4.290186 2.494852 0.000000 26 H 6.907780 6.160394 4.980134 4.301078 2.475075 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9700635 0.4440088 0.3066167 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0765397962 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000916 0.002846 -0.004249 Rot= 0.999999 -0.000421 -0.000300 -0.001112 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.842268654 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057367 -0.000004952 0.000054701 2 6 -0.000011210 0.000018848 -0.000047895 3 6 0.000035755 -0.000006970 -0.000010525 4 6 -0.000012848 0.000009577 0.000044314 5 6 -0.000078318 -0.000005190 0.000011879 6 6 -0.000132614 0.004234820 -0.000071780 7 6 -0.000747377 -0.004514128 -0.001657144 8 6 -0.000010005 0.000022422 0.000042227 9 6 -0.000008866 0.000003004 -0.000000051 10 6 -0.000016723 -0.000023057 0.000012891 11 1 -0.000004583 0.000008487 0.000004586 12 6 0.000030026 -0.000004848 0.000038400 13 6 0.000001574 0.000030284 0.000001730 14 6 0.000019620 -0.000037034 0.000000149 15 6 0.000023396 -0.000021820 -0.000030668 16 1 0.000015565 0.000006664 0.000004823 17 1 0.000005623 0.000007652 0.000001219 18 1 0.000004439 -0.000002813 0.000011756 19 1 -0.000004907 -0.000006503 0.000001164 20 6 0.003147324 -0.003188187 0.005176186 21 8 -0.002203855 0.003528299 -0.003494101 22 1 -0.000013252 -0.000039916 -0.000107394 23 1 0.000025455 -0.000008717 0.000049176 24 1 0.000011466 -0.000002133 -0.000023922 25 1 -0.000010086 -0.000001456 -0.000011609 26 1 -0.000008233 -0.000002334 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176186 RMS 0.001230301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005820541 RMS 0.000648345 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-04 DEPred=-3.06D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.0773D+00 4.0492D-01 Trust test= 9.73D-01 RLast= 1.35D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00987 0.01432 0.01479 0.01711 0.01793 Eigenvalues --- 0.01861 0.01913 0.01965 0.01983 0.02069 Eigenvalues --- 0.02096 0.02111 0.02155 0.02177 0.02189 Eigenvalues --- 0.02217 0.02269 0.02423 0.02485 0.02573 Eigenvalues --- 0.02793 0.04716 0.13704 0.13913 0.14488 Eigenvalues --- 0.15098 0.15481 0.15851 0.15917 0.15997 Eigenvalues --- 0.16004 0.16118 0.19538 0.20139 0.21029 Eigenvalues --- 0.21987 0.22001 0.22418 0.22696 0.23554 Eigenvalues --- 0.24080 0.24787 0.25676 0.29855 0.31475 Eigenvalues --- 0.32977 0.35000 0.35126 0.35137 0.35175 Eigenvalues --- 0.35189 0.35222 0.35269 0.35710 0.35917 Eigenvalues --- 0.36823 0.36979 0.38858 0.39065 0.40523 Eigenvalues --- 0.40813 0.41533 0.43698 0.45292 0.46826 Eigenvalues --- 0.48861 0.49067 0.49349 0.50791 0.51614 Eigenvalues --- 0.850981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.01038346D-07 EMin= 9.87337403D-03 Quartic linear search produced a step of -0.01157. Iteration 1 RMS(Cart)= 0.00076541 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000169 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70114 -0.00005 -0.00000 -0.00013 -0.00013 2.70101 R2 2.72858 0.00010 0.00000 0.00030 0.00030 2.72888 R3 2.64218 -0.00002 0.00000 -0.00008 -0.00008 2.64210 R4 2.58660 -0.00000 0.00000 0.00002 0.00002 2.58663 R5 2.05477 0.00001 0.00000 0.00002 0.00002 2.05479 R6 2.68937 -0.00004 0.00001 -0.00009 -0.00009 2.68928 R7 2.05279 -0.00001 0.00000 -0.00004 -0.00004 2.05275 R8 2.59172 0.00000 -0.00000 0.00000 -0.00000 2.59171 R9 2.05332 -0.00000 -0.00000 -0.00000 -0.00000 2.05331 R10 2.70709 0.00001 -0.00000 -0.00004 -0.00004 2.70705 R11 2.04963 -0.00000 0.00001 0.00003 0.00004 2.04967 R12 2.67895 0.00006 -0.00004 0.00000 -0.00004 2.67890 R13 2.68084 -0.00007 -0.00004 0.00007 0.00002 2.68087 R14 2.81500 0.00004 0.00006 0.00004 0.00010 2.81510 R15 2.73081 -0.00001 0.00000 -0.00003 -0.00003 2.73079 R16 2.70539 -0.00000 0.00000 0.00003 0.00003 2.70543 R17 2.64259 -0.00003 0.00000 -0.00005 -0.00005 2.64254 R18 2.70182 -0.00005 0.00000 -0.00014 -0.00014 2.70168 R19 2.05656 0.00001 -0.00000 0.00002 0.00002 2.05658 R20 2.58573 0.00001 0.00000 0.00001 0.00001 2.58574 R21 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R22 2.68997 0.00002 0.00001 0.00003 0.00003 2.69001 R23 2.05309 -0.00001 -0.00000 -0.00002 -0.00002 2.05306 R24 2.59130 -0.00002 -0.00001 -0.00002 -0.00003 2.59127 R25 2.05345 -0.00000 -0.00000 -0.00001 -0.00001 2.05344 R26 2.04547 0.00001 0.00001 -0.00001 -0.00000 2.04547 R27 2.30036 -0.00003 -0.00002 0.00002 -0.00000 2.30036 R28 2.10016 -0.00007 0.00001 -0.00026 -0.00024 2.09992 A1 2.08466 0.00002 -0.00003 0.00010 0.00008 2.08474 A2 2.11777 -0.00005 0.00003 -0.00024 -0.00021 2.11755 A3 2.08073 0.00003 -0.00000 0.00014 0.00014 2.08087 A4 2.11221 0.00001 0.00000 0.00006 0.00007 2.11227 A5 2.06399 -0.00001 0.00000 -0.00009 -0.00009 2.06390 A6 2.10697 0.00000 -0.00000 0.00003 0.00003 2.10700 A7 2.09144 -0.00000 0.00002 -0.00008 -0.00007 2.09137 A8 2.10259 -0.00001 -0.00001 -0.00003 -0.00004 2.10255 A9 2.08913 0.00001 -0.00001 0.00011 0.00010 2.08923 A10 2.11061 0.00000 -0.00001 0.00001 0.00000 2.11061 A11 2.08404 0.00002 0.00000 0.00022 0.00023 2.08427 A12 2.08850 -0.00003 0.00001 -0.00024 -0.00023 2.08827 A13 2.11593 0.00003 -0.00001 0.00020 0.00019 2.11612 A14 2.07726 -0.00007 0.00003 -0.00047 -0.00044 2.07682 A15 2.08980 0.00004 -0.00002 0.00027 0.00025 2.09005 A16 2.05139 -0.00007 0.00003 -0.00030 -0.00026 2.05113 A17 2.08142 -0.00005 -0.00000 -0.00007 -0.00008 2.08134 A18 2.15028 0.00011 -0.00003 0.00037 0.00035 2.15062 A19 2.11080 0.00001 0.00003 -0.00017 -0.00014 2.11066 A20 2.06617 0.00024 0.00001 0.00069 0.00070 2.06687 A21 2.10552 -0.00019 -0.00003 -0.00057 -0.00060 2.10492 A22 2.07543 0.00005 -0.00000 0.00017 0.00017 2.07561 A23 2.15289 -0.00008 -0.00002 -0.00021 -0.00023 2.15266 A24 2.05445 0.00003 0.00002 0.00005 0.00007 2.05452 A25 2.08501 0.00001 -0.00000 0.00001 0.00001 2.08502 A26 2.08441 -0.00001 -0.00002 0.00003 0.00001 2.08441 A27 2.11376 -0.00001 0.00003 -0.00004 -0.00002 2.11374 A28 2.13147 -0.00001 -0.00001 -0.00011 -0.00012 2.13135 A29 2.07590 0.00001 0.00001 0.00004 0.00004 2.07595 A30 2.07578 0.00001 0.00000 0.00008 0.00008 2.07586 A31 2.11020 -0.00001 0.00000 -0.00005 -0.00004 2.11016 A32 2.06439 0.00001 0.00000 0.00006 0.00007 2.06446 A33 2.10859 0.00000 -0.00001 -0.00002 -0.00002 2.10857 A34 2.09193 0.00002 0.00001 0.00005 0.00007 2.09199 A35 2.10173 -0.00002 -0.00001 -0.00009 -0.00010 2.10163 A36 2.08953 -0.00000 -0.00001 0.00004 0.00003 2.08956 A37 2.11389 -0.00001 -0.00002 -0.00001 -0.00003 2.11386 A38 2.08280 0.00001 0.00000 0.00004 0.00004 2.08285 A39 2.08648 -0.00000 0.00001 -0.00002 -0.00001 2.08647 A40 2.11149 -0.00002 -0.00000 -0.00007 -0.00007 2.11142 A41 2.07717 -0.00000 0.00001 0.00002 0.00003 2.07721 A42 2.09435 0.00002 -0.00001 0.00005 0.00004 2.09439 A43 2.19071 -0.00005 -0.00007 -0.00066 -0.00072 2.18999 A44 2.00436 0.00020 0.00004 0.00093 0.00097 2.00534 A45 2.08737 0.00004 0.00003 -0.00027 -0.00023 2.08714 D1 -0.00204 0.00003 0.00002 -0.00026 -0.00024 -0.00228 D2 -3.13795 -0.00001 0.00001 -0.00003 -0.00002 -3.13797 D3 3.13182 0.00013 0.00005 -0.00046 -0.00042 3.13140 D4 -0.00409 0.00009 0.00003 -0.00023 -0.00020 -0.00429 D5 0.01401 -0.00005 -0.00005 0.00023 0.00018 0.01419 D6 3.14131 -0.00014 -0.00002 0.00043 0.00041 -3.14146 D7 -3.12002 -0.00015 -0.00007 0.00043 0.00036 -3.11966 D8 0.00728 -0.00023 -0.00004 0.00063 0.00059 0.00787 D9 -3.11653 -0.00028 -0.00007 0.00011 0.00005 -3.11648 D10 0.01623 -0.00005 -0.00001 0.00021 0.00020 0.01643 D11 0.01735 -0.00019 -0.00004 -0.00009 -0.00013 0.01722 D12 -3.13308 0.00005 0.00001 0.00001 0.00002 -3.13306 D13 -0.00719 0.00001 0.00001 0.00018 0.00019 -0.00701 D14 -3.13996 -0.00001 -0.00000 0.00016 0.00016 -3.13980 D15 3.12857 0.00005 0.00003 -0.00006 -0.00004 3.12854 D16 -0.00419 0.00003 0.00001 -0.00008 -0.00007 -0.00426 D17 0.00400 -0.00003 -0.00002 -0.00006 -0.00008 0.00392 D18 -3.12798 -0.00000 -0.00002 0.00007 0.00005 -3.12793 D19 3.13684 -0.00001 -0.00000 -0.00005 -0.00006 3.13678 D20 0.00485 0.00002 -0.00001 0.00009 0.00008 0.00493 D21 0.00868 0.00001 -0.00001 0.00004 0.00003 0.00872 D22 -3.11132 0.00005 -0.00001 0.00001 -0.00000 -3.11132 D23 3.14065 -0.00002 -0.00001 -0.00009 -0.00010 3.14054 D24 0.02064 0.00003 -0.00001 -0.00013 -0.00014 0.02050 D25 -0.01741 0.00004 0.00004 -0.00012 -0.00008 -0.01750 D26 3.13908 0.00013 0.00001 -0.00033 -0.00032 3.13876 D27 3.10244 -0.00001 0.00004 -0.00010 -0.00005 3.10238 D28 -0.02425 0.00008 0.00001 -0.00031 -0.00029 -0.02454 D29 -0.04768 0.00067 0.00013 -0.00092 -0.00080 -0.04848 D30 3.13341 -0.00081 -0.00005 0.00068 0.00063 3.13404 D31 3.07876 0.00057 0.00016 -0.00071 -0.00055 3.07821 D32 -0.02334 -0.00090 -0.00002 0.00089 0.00088 -0.02246 D33 0.06267 -0.00067 -0.00012 0.00067 0.00054 0.06322 D34 -3.11034 -0.00057 -0.00009 0.00102 0.00093 -3.10941 D35 -3.11931 0.00084 0.00005 -0.00094 -0.00089 -3.12019 D36 -0.00913 0.00094 0.00009 -0.00059 -0.00050 -0.00963 D37 2.30384 0.00582 -0.00000 0.00000 -0.00000 2.30384 D38 -0.79605 0.00069 -0.00097 0.00020 -0.00077 -0.79682 D39 -0.79838 0.00435 -0.00017 0.00159 0.00141 -0.79697 D40 2.38492 -0.00078 -0.00115 0.00179 0.00064 2.38555 D41 -0.03770 0.00025 0.00004 -0.00012 -0.00008 -0.03778 D42 3.10843 0.00015 0.00003 0.00004 0.00007 3.10849 D43 3.13354 0.00015 0.00000 -0.00044 -0.00044 3.13310 D44 -0.00352 0.00006 -0.00001 -0.00029 -0.00030 -0.00382 D45 -3.10793 -0.00014 -0.00004 -0.00026 -0.00030 -3.10822 D46 0.05395 -0.00009 -0.00004 -0.00041 -0.00044 0.05350 D47 0.00260 -0.00004 0.00000 0.00009 0.00009 0.00269 D48 -3.11871 0.00001 -0.00000 -0.00006 -0.00006 -3.11877 D49 -0.00203 0.00018 0.00004 -0.00017 -0.00013 -0.00216 D50 -3.13479 -0.00006 -0.00001 -0.00027 -0.00028 -3.13507 D51 3.13494 0.00028 0.00005 -0.00033 -0.00027 3.13467 D52 0.00218 0.00004 -0.00000 -0.00042 -0.00043 0.00176 D53 0.00255 -0.00004 0.00000 0.00013 0.00014 0.00269 D54 -3.13916 0.00001 0.00000 0.00002 0.00003 -3.13913 D55 -3.13443 -0.00014 -0.00001 0.00029 0.00028 -3.13415 D56 0.00705 -0.00009 -0.00001 0.00018 0.00017 0.00722 D57 -0.00051 -0.00000 0.00001 0.00023 0.00023 -0.00028 D58 3.14044 0.00002 0.00000 -0.00013 -0.00013 3.14031 D59 3.14120 -0.00005 0.00000 0.00034 0.00035 3.14154 D60 -0.00103 -0.00003 -0.00000 -0.00002 -0.00002 -0.00105 D61 -0.00048 0.00002 -0.00001 -0.00044 -0.00045 -0.00093 D62 3.13618 0.00001 -0.00001 0.00004 0.00003 3.13621 D63 -3.14144 0.00000 -0.00001 -0.00008 -0.00009 -3.14153 D64 -0.00478 -0.00001 -0.00001 0.00040 0.00039 -0.00439 D65 -0.00062 0.00000 0.00001 0.00027 0.00028 -0.00034 D66 3.12050 -0.00005 0.00001 0.00042 0.00043 3.12092 D67 -3.13727 0.00001 0.00001 -0.00021 -0.00020 -3.13747 D68 -0.01616 -0.00003 0.00001 -0.00006 -0.00005 -0.01621 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004465 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-4.738260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023823 0.037383 -0.001035 2 6 0 0.004005 0.043584 1.427996 3 6 0 1.189792 0.087177 2.110328 4 6 0 2.418477 0.118473 1.392985 5 6 0 2.434491 0.110226 0.021628 6 6 0 1.218766 0.080621 -0.735486 7 6 0 1.186346 0.074454 -2.152716 8 6 0 -0.042477 -0.032322 -2.853553 9 6 0 -1.276211 -0.055841 -2.101506 10 6 0 -1.230865 -0.019200 -0.704347 11 1 0 -2.164906 -0.043506 -0.146350 12 6 0 -2.522651 -0.122021 -2.798612 13 6 0 -2.561796 -0.166420 -4.165647 14 6 0 -1.348883 -0.146450 -4.910476 15 6 0 -0.132093 -0.082037 -4.281531 16 1 0 0.779629 -0.087182 -4.864935 17 1 0 -1.389708 -0.187146 -5.995579 18 1 0 -3.513439 -0.217814 -4.687253 19 1 0 -3.439607 -0.136408 -2.214401 20 6 0 2.478613 0.129409 -2.891764 21 8 0 2.795515 -0.597002 -3.815731 22 1 0 3.201538 0.884334 -2.514536 23 1 0 3.389278 0.106091 -0.492968 24 1 0 3.356265 0.140097 1.941359 25 1 0 1.200446 0.089849 3.196540 26 1 0 -0.942816 0.007069 1.961405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429314 0.000000 3 C 2.435815 1.368783 0.000000 4 C 2.813307 2.415887 1.423105 0.000000 5 C 2.459498 2.808838 2.431558 1.371475 0.000000 6 C 1.444062 2.481465 2.845969 2.443589 1.432511 7 C 2.468930 3.770992 4.263064 3.753942 2.507373 8 C 2.853431 4.282473 5.115944 4.910409 3.797678 9 C 2.447273 3.755824 4.882742 5.088474 4.278386 10 C 1.398142 2.464900 3.713932 4.211348 3.738800 11 H 2.147532 2.681477 4.045203 4.837684 4.605030 12 C 3.754463 4.927031 6.158221 6.483986 5.707973 13 C 4.881274 6.157619 7.316187 7.468780 6.524776 14 C 5.088438 6.484030 7.469347 7.348253 6.221371 15 C 4.283530 5.712530 6.529309 6.224608 5.014130 16 H 4.931387 6.341898 6.989487 6.472224 5.162949 17 H 6.152285 7.556794 8.510864 8.317846 7.135805 18 H 5.848349 7.059533 8.271669 8.501178 7.593356 19 H 4.073914 5.015767 6.339133 6.884428 6.290126 20 C 3.824523 4.979094 5.165634 4.285185 2.913790 21 O 4.785710 5.974909 6.177752 5.271127 3.918652 22 H 4.175880 5.145351 5.106070 4.058134 2.760387 23 H 3.449055 3.892825 3.408116 2.121186 1.084641 24 H 3.899800 3.392714 2.173697 1.086567 2.129771 25 H 3.424335 2.135734 1.086267 2.176517 3.406368 26 H 2.167173 1.087350 2.139302 3.410836 3.896098 6 7 8 9 10 6 C 0.000000 7 C 1.417614 0.000000 8 C 2.467731 1.418654 0.000000 9 C 2.847725 2.466533 1.445070 0.000000 10 C 2.451861 2.819477 2.455916 1.398374 0.000000 11 H 3.436818 3.907724 3.440026 2.147689 1.088294 12 C 4.277354 3.769939 2.482404 1.429668 2.462769 13 C 5.110742 4.261277 2.843685 2.434263 3.711287 14 C 4.906621 3.752523 2.439397 2.811371 4.209708 15 C 3.798120 2.508909 1.431651 2.462153 3.742658 16 H 4.156122 2.747303 2.173597 3.444416 4.621385 17 H 5.877450 4.633798 3.422182 3.897939 5.296279 18 H 6.172463 5.347642 3.929942 3.423086 4.594903 19 H 4.892314 4.631167 3.458300 2.167838 2.678161 20 C 2.497826 1.489687 2.526562 3.841553 4.308957 21 O 3.526077 2.409543 3.049402 4.450884 5.121162 22 H 2.782510 2.201777 3.388041 4.593992 4.872305 23 H 2.184168 2.758383 4.167549 4.937652 4.626673 24 H 3.426067 4.634038 5.879826 6.151665 5.297820 25 H 3.932079 5.349297 6.177654 5.850157 4.597835 26 H 3.457032 4.632911 4.898570 4.077052 2.681399 11 12 13 14 15 11 H 0.000000 12 C 2.677432 0.000000 13 C 4.040716 1.368316 0.000000 14 C 4.834604 2.416257 1.423491 0.000000 15 C 4.607986 2.813434 2.433928 1.371240 0.000000 16 H 5.562126 3.895633 3.414734 2.129825 1.082416 17 H 5.902122 3.392403 2.173217 1.086633 2.128521 18 H 4.740120 2.134901 1.086434 2.177205 3.408305 19 H 2.431118 1.087344 2.139816 3.411751 3.900721 20 C 5.397172 5.008447 5.207305 4.336015 2.965122 21 O 6.194876 5.435350 5.385966 4.310163 3.008829 22 H 5.938680 5.818917 6.086565 5.244939 3.894771 23 H 5.567000 6.349720 6.998437 6.482926 5.175776 24 H 5.905554 7.556301 8.509579 8.316741 7.137391 25 H 4.745344 7.060325 8.271755 8.501684 7.597812 26 H 2.436943 5.017002 6.339713 6.885580 6.295988 16 17 18 19 20 16 H 0.000000 17 H 2.448341 0.000000 18 H 4.298729 2.494572 0.000000 19 H 4.982942 4.301391 2.475293 0.000000 20 C 2.612826 4.969686 6.264905 5.962786 0.000000 21 O 2.329065 4.736646 6.380144 6.453925 1.217298 22 H 3.511960 5.860484 7.143273 6.725831 1.111230 23 H 5.095264 7.294067 8.083591 7.046688 2.565945 24 H 7.281232 9.253450 9.552981 7.970614 4.912175 25 H 8.074392 9.554092 9.190733 7.131590 6.221151 26 H 7.040925 7.971890 7.131854 4.867434 5.939226 21 22 23 24 25 21 O 0.000000 22 H 2.013037 0.000000 23 H 3.447846 2.174315 0.000000 24 H 5.831109 4.520269 2.434788 0.000000 25 H 7.224122 6.103439 4.289956 2.495107 0.000000 26 H 6.907628 6.162736 4.980040 4.301186 2.475072 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9702748 0.4440052 0.3066387 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0974833779 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000069 0.000159 -0.000003 Rot= 1.000000 -0.000007 -0.000023 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) = -652.842269032 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008199 -0.000009294 0.000010901 2 6 0.000001647 0.000001285 -0.000002433 3 6 0.000010597 0.000004016 -0.000007118 4 6 -0.000008432 -0.000006742 0.000027166 5 6 -0.000015347 0.000008250 -0.000029814 6 6 -0.000201690 0.004282878 0.000004511 7 6 -0.000723585 -0.004571439 -0.001632058 8 6 0.000006808 0.000010643 0.000002315 9 6 0.000012669 0.000001852 0.000002180 10 6 -0.000002495 0.000006623 -0.000005025 11 1 0.000001877 -0.000000369 -0.000000746 12 6 -0.000001420 -0.000002079 -0.000002274 13 6 0.000000154 -0.000008724 -0.000005688 14 6 -0.000008391 0.000009812 0.000010488 15 6 -0.000010638 0.000005081 -0.000026107 16 1 -0.000015305 -0.000002701 0.000008271 17 1 -0.000000438 -0.000002001 -0.000000773 18 1 -0.000001141 0.000001396 -0.000000676 19 1 0.000000957 -0.000000003 0.000000191 20 6 0.003060464 -0.003227702 0.005146871 21 8 -0.002110270 0.003498952 -0.003497060 22 1 -0.000003897 -0.000001827 -0.000000392 23 1 0.000002392 0.000000394 -0.000005594 24 1 -0.000000583 0.000001047 -0.000003906 25 1 -0.000004188 0.000001541 0.000004125 26 1 0.000002056 -0.000000891 0.000002644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005146871 RMS 0.001228266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005785805 RMS 0.000643347 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 23 out of 61 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= -3.77D-07 DEPred=-4.74D-07 R= 7.96D-01 Trust test= 7.96D-01 RLast= 3.74D-03 DXMaxT set to 6.41D-01 ITU= 0 1 0 Eigenvalues --- 0.01021 0.01436 0.01508 0.01710 0.01791 Eigenvalues --- 0.01861 0.01913 0.01969 0.01986 0.02069 Eigenvalues --- 0.02095 0.02111 0.02155 0.02178 0.02210 Eigenvalues --- 0.02217 0.02268 0.02422 0.02489 0.02572 Eigenvalues --- 0.02793 0.04733 0.13629 0.13843 0.14418 Eigenvalues --- 0.15100 0.15467 0.15851 0.15925 0.15998 Eigenvalues --- 0.16005 0.16143 0.19436 0.20619 0.21086 Eigenvalues --- 0.21970 0.22053 0.22457 0.22731 0.23396 Eigenvalues --- 0.24197 0.24745 0.27474 0.29755 0.31475 Eigenvalues --- 0.32933 0.35001 0.35126 0.35138 0.35180 Eigenvalues --- 0.35186 0.35224 0.35272 0.35571 0.35931 Eigenvalues --- 0.36824 0.36986 0.39006 0.39051 0.40578 Eigenvalues --- 0.40723 0.41538 0.43833 0.44999 0.46826 Eigenvalues --- 0.48836 0.49115 0.49439 0.50791 0.53807 Eigenvalues --- 0.851601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.22901549D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73233 0.26767 Iteration 1 RMS(Cart)= 0.00020560 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70101 0.00000 0.00003 -0.00004 -0.00000 2.70101 R2 2.72888 -0.00001 -0.00008 0.00004 -0.00005 2.72884 R3 2.64210 0.00000 0.00002 -0.00002 0.00000 2.64211 R4 2.58663 -0.00000 -0.00001 0.00000 -0.00000 2.58662 R5 2.05479 -0.00000 -0.00001 0.00000 -0.00000 2.05479 R6 2.68928 -0.00001 0.00002 -0.00004 -0.00002 2.68926 R7 2.05275 0.00000 0.00001 -0.00000 0.00001 2.05276 R8 2.59171 0.00002 0.00000 0.00004 0.00004 2.59175 R9 2.05331 -0.00000 0.00000 -0.00001 -0.00001 2.05331 R10 2.70705 -0.00002 0.00001 -0.00005 -0.00004 2.70701 R11 2.04967 0.00000 -0.00001 0.00002 0.00001 2.04968 R12 2.67890 0.00000 0.00001 0.00004 0.00005 2.67895 R13 2.68087 0.00002 -0.00001 0.00001 0.00001 2.68088 R14 2.81510 0.00001 -0.00003 0.00005 0.00002 2.81512 R15 2.73079 0.00001 0.00001 0.00001 0.00002 2.73081 R16 2.70543 0.00002 -0.00001 0.00005 0.00004 2.70547 R17 2.64254 0.00001 0.00001 -0.00002 -0.00001 2.64253 R18 2.70168 0.00001 0.00004 -0.00002 0.00001 2.70170 R19 2.05658 -0.00000 -0.00000 -0.00000 -0.00001 2.05657 R20 2.58574 -0.00000 -0.00000 -0.00001 -0.00001 2.58573 R21 2.05478 -0.00000 -0.00000 0.00000 -0.00000 2.05478 R22 2.69001 -0.00001 -0.00001 -0.00001 -0.00002 2.68999 R23 2.05306 0.00000 0.00001 -0.00001 0.00000 2.05306 R24 2.59127 0.00000 0.00001 -0.00001 0.00000 2.59127 R25 2.05344 0.00000 0.00000 0.00000 0.00000 2.05344 R26 2.04547 -0.00002 0.00000 -0.00003 -0.00003 2.04544 R27 2.30036 0.00002 0.00000 0.00002 0.00002 2.30038 R28 2.09992 -0.00000 0.00006 -0.00007 -0.00001 2.09991 A1 2.08474 0.00000 -0.00002 0.00005 0.00002 2.08477 A2 2.11755 0.00001 0.00006 -0.00004 0.00002 2.11757 A3 2.08087 -0.00001 -0.00004 -0.00001 -0.00004 2.08082 A4 2.11227 0.00000 -0.00002 0.00001 -0.00001 2.11226 A5 2.06390 0.00000 0.00002 -0.00001 0.00001 2.06391 A6 2.10700 -0.00000 -0.00001 0.00000 -0.00000 2.10699 A7 2.09137 -0.00000 0.00002 -0.00003 -0.00001 2.09136 A8 2.10255 -0.00000 0.00001 -0.00002 -0.00001 2.10254 A9 2.08923 0.00001 -0.00003 0.00005 0.00002 2.08925 A10 2.11061 -0.00000 -0.00000 0.00000 0.00000 2.11061 A11 2.08427 0.00000 -0.00006 0.00008 0.00002 2.08429 A12 2.08827 -0.00000 0.00006 -0.00008 -0.00002 2.08825 A13 2.11612 -0.00000 -0.00005 0.00005 0.00000 2.11612 A14 2.07682 0.00000 0.00012 -0.00010 0.00001 2.07683 A15 2.09005 -0.00000 -0.00007 0.00005 -0.00002 2.09004 A16 2.05113 0.00001 0.00007 -0.00008 -0.00001 2.05112 A17 2.08134 0.00001 0.00002 0.00005 0.00007 2.08141 A18 2.15062 -0.00002 -0.00009 0.00003 -0.00006 2.15056 A19 2.11066 0.00004 0.00004 -0.00007 -0.00003 2.11063 A20 2.06687 -0.00003 -0.00019 0.00013 -0.00005 2.06682 A21 2.10492 0.00005 0.00016 -0.00006 0.00010 2.10502 A22 2.07561 -0.00003 -0.00005 0.00001 -0.00004 2.07557 A23 2.15266 0.00005 0.00006 0.00003 0.00009 2.15275 A24 2.05452 -0.00002 -0.00002 -0.00004 -0.00006 2.05446 A25 2.08502 0.00002 -0.00000 0.00005 0.00005 2.08507 A26 2.08441 0.00001 -0.00000 0.00002 0.00002 2.08443 A27 2.11374 -0.00002 0.00000 -0.00007 -0.00007 2.11368 A28 2.13135 0.00002 0.00003 -0.00003 0.00000 2.13135 A29 2.07595 -0.00001 -0.00001 0.00000 -0.00001 2.07594 A30 2.07586 -0.00001 -0.00002 0.00003 0.00001 2.07587 A31 2.11016 0.00001 0.00001 0.00001 0.00003 2.11018 A32 2.06446 -0.00000 -0.00002 -0.00002 -0.00003 2.06443 A33 2.10857 -0.00000 0.00001 0.00000 0.00001 2.10858 A34 2.09199 -0.00001 -0.00002 -0.00002 -0.00003 2.09196 A35 2.10163 0.00000 0.00003 -0.00000 0.00002 2.10165 A36 2.08956 0.00000 -0.00001 0.00002 0.00001 2.08957 A37 2.11386 0.00001 0.00001 0.00001 0.00002 2.11388 A38 2.08285 -0.00000 -0.00001 0.00001 0.00000 2.08285 A39 2.08647 -0.00000 0.00000 -0.00003 -0.00002 2.08645 A40 2.11142 0.00001 0.00002 0.00001 0.00003 2.11144 A41 2.07721 -0.00000 -0.00001 -0.00001 -0.00002 2.07719 A42 2.09439 -0.00001 -0.00001 0.00000 -0.00001 2.09438 A43 2.18999 0.00010 0.00019 -0.00000 0.00019 2.19018 A44 2.00534 0.00003 -0.00026 0.00015 -0.00011 2.00523 A45 2.08714 0.00004 0.00006 -0.00014 -0.00007 2.08707 D1 -0.00228 0.00004 0.00006 -0.00005 0.00002 -0.00226 D2 -3.13797 -0.00001 0.00001 -0.00003 -0.00002 -3.13799 D3 3.13140 0.00014 0.00011 0.00007 0.00018 3.13158 D4 -0.00429 0.00009 0.00005 0.00008 0.00014 -0.00415 D5 0.01419 -0.00006 -0.00005 0.00006 0.00002 0.01421 D6 -3.14146 -0.00015 -0.00011 0.00015 0.00004 -3.14142 D7 -3.11966 -0.00016 -0.00010 -0.00005 -0.00014 -3.11980 D8 0.00787 -0.00025 -0.00016 0.00004 -0.00012 0.00776 D9 -3.11648 -0.00029 -0.00001 -0.00018 -0.00019 -3.11668 D10 0.01643 -0.00005 -0.00005 -0.00011 -0.00016 0.01627 D11 0.01722 -0.00019 0.00004 -0.00007 -0.00003 0.01718 D12 -3.13306 0.00005 -0.00001 0.00001 0.00000 -3.13306 D13 -0.00701 0.00001 -0.00005 -0.00001 -0.00006 -0.00707 D14 -3.13980 -0.00002 -0.00004 -0.00001 -0.00005 -3.13985 D15 3.12854 0.00005 0.00001 -0.00003 -0.00002 3.12852 D16 -0.00426 0.00003 0.00002 -0.00003 -0.00001 -0.00427 D17 0.00392 -0.00003 0.00002 0.00005 0.00007 0.00399 D18 -3.12793 -0.00001 -0.00001 0.00000 -0.00001 -3.12794 D19 3.13678 -0.00000 0.00002 0.00005 0.00007 3.13685 D20 0.00493 0.00002 -0.00002 0.00000 -0.00002 0.00491 D21 0.00872 0.00000 -0.00001 -0.00003 -0.00004 0.00868 D22 -3.11132 0.00005 0.00000 -0.00003 -0.00002 -3.11135 D23 3.14054 -0.00002 0.00003 0.00002 0.00005 3.14059 D24 0.02050 0.00003 0.00004 0.00003 0.00006 0.02057 D25 -0.01750 0.00004 0.00002 -0.00002 -0.00000 -0.01750 D26 3.13876 0.00013 0.00009 -0.00012 -0.00003 3.13873 D27 3.10238 -0.00001 0.00001 -0.00003 -0.00002 3.10236 D28 -0.02454 0.00009 0.00008 -0.00013 -0.00005 -0.02459 D29 -0.04848 0.00069 0.00021 0.00008 0.00029 -0.04818 D30 3.13404 -0.00082 -0.00017 -0.00010 -0.00027 3.13377 D31 3.07821 0.00059 0.00015 0.00018 0.00032 3.07853 D32 -0.02246 -0.00091 -0.00023 -0.00000 -0.00024 -0.02270 D33 0.06322 -0.00069 -0.00015 -0.00018 -0.00032 0.06289 D34 -3.10941 -0.00060 -0.00025 -0.00005 -0.00030 -3.10971 D35 -3.12019 0.00085 0.00024 0.00001 0.00025 -3.11995 D36 -0.00963 0.00094 0.00013 0.00013 0.00027 -0.00936 D37 2.30384 0.00579 0.00000 0.00000 0.00000 2.30384 D38 -0.79682 0.00075 0.00021 -0.00028 -0.00007 -0.79689 D39 -0.79697 0.00429 -0.00038 -0.00017 -0.00055 -0.79753 D40 2.38555 -0.00075 -0.00017 -0.00045 -0.00062 2.38493 D41 -0.03778 0.00025 0.00002 0.00015 0.00017 -0.03761 D42 3.10849 0.00015 -0.00002 0.00017 0.00015 3.10864 D43 3.13310 0.00017 0.00012 0.00003 0.00015 3.13324 D44 -0.00382 0.00007 0.00008 0.00005 0.00013 -0.00369 D45 -3.10822 -0.00013 0.00008 -0.00013 -0.00005 -3.10828 D46 0.05350 -0.00008 0.00012 -0.00012 -0.00000 0.05350 D47 0.00269 -0.00004 -0.00002 -0.00001 -0.00003 0.00266 D48 -3.11877 0.00000 0.00001 0.00000 0.00002 -3.11875 D49 -0.00216 0.00019 0.00003 -0.00003 0.00001 -0.00216 D50 -3.13507 -0.00005 0.00007 -0.00010 -0.00003 -3.13510 D51 3.13467 0.00029 0.00007 -0.00005 0.00002 3.13469 D52 0.00176 0.00005 0.00011 -0.00012 -0.00001 0.00175 D53 0.00269 -0.00004 -0.00004 -0.00007 -0.00010 0.00258 D54 -3.13913 0.00001 -0.00001 -0.00006 -0.00007 -3.13920 D55 -3.13415 -0.00014 -0.00008 -0.00005 -0.00012 -3.13427 D56 0.00722 -0.00009 -0.00005 -0.00004 -0.00008 0.00714 D57 -0.00028 -0.00001 -0.00006 0.00004 -0.00002 -0.00030 D58 3.14031 0.00002 0.00004 0.00003 0.00006 3.14037 D59 3.14154 -0.00006 -0.00009 0.00003 -0.00006 3.14149 D60 -0.00105 -0.00003 0.00001 0.00002 0.00002 -0.00103 D61 -0.00093 0.00003 0.00012 -0.00000 0.00012 -0.00081 D62 3.13621 0.00001 -0.00001 0.00001 -0.00000 3.13621 D63 -3.14153 0.00001 0.00002 0.00002 0.00004 -3.14149 D64 -0.00439 -0.00002 -0.00010 0.00002 -0.00008 -0.00447 D65 -0.00034 -0.00001 -0.00008 -0.00002 -0.00009 -0.00043 D66 3.12092 -0.00005 -0.00011 -0.00003 -0.00014 3.12078 D67 -3.13747 0.00002 0.00005 -0.00002 0.00003 -3.13744 D68 -0.01621 -0.00003 0.00001 -0.00003 -0.00002 -0.01623 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-3.864089D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4441 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3688 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4231 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3715 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4325 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0846 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4176 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4187 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4897 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4317 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3984 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4297 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4235 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3712 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0824 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2173 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1112 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4469 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.3268 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2248 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0243 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2528 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.722 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.8268 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.4672 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.7041 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9289 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4199 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.6488 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.2445 -DE/DX = 0.0 ! ! A14 A(4,5,23) 118.9929 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.7512 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.5211 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2522 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.2215 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.9319 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.4229 -DE/DX = 0.0 ! ! A21 A(8,7,20) 120.6032 -DE/DX = 0.0 ! ! A22 A(7,8,9) 118.9234 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.3384 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.7154 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.4628 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.4281 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.1085 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.1172 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9429 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9381 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.9031 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2848 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8121 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.8625 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.4146 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.7229 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.1152 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3384 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.5459 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9754 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.0151 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.9995 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.4773 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 114.8975 -DE/DX = 0.0 ! ! A45 A(21,20,22) 119.5845 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1306 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.7924 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.4162 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.2456 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 0.8131 -DE/DX = -0.0001 ! ! D6 D(2,1,6,7) -179.9926 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) -178.7433 -DE/DX = -0.0002 ! ! D8 D(10,1,6,7) 0.451 -DE/DX = -0.0002 ! ! D9 D(2,1,10,9) -178.5614 -DE/DX = -0.0003 ! ! D10 D(2,1,10,11) 0.9412 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.9864 -DE/DX = -0.0002 ! ! D12 D(6,1,10,11) -179.511 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.4014 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.8974 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.252 -DE/DX = 0.0001 ! ! D16 D(26,2,3,25) -0.244 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.2245 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.2172 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.7244 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.2827 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.4995 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.2656 -DE/DX = 0.0001 ! ! D23 D(24,4,5,6) 179.94 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.1748 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -1.0024 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8378 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) 177.7535 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.4063 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -2.7775 -DE/DX = 0.0007 ! ! D30 D(1,6,7,20) 179.5672 -DE/DX = -0.0008 ! ! D31 D(5,6,7,8) 176.3683 -DE/DX = 0.0006 ! ! D32 D(5,6,7,20) -1.2869 -DE/DX = -0.0009 ! ! D33 D(6,7,8,9) 3.622 -DE/DX = -0.0007 ! ! D34 D(6,7,8,15) -178.1559 -DE/DX = -0.0006 ! ! D35 D(20,7,8,9) -178.7739 -DE/DX = 0.0008 ! ! D36 D(20,7,8,15) -0.5518 -DE/DX = 0.0009 ! ! D37 D(6,7,20,21) 132.0001 -DE/DX = 0.0058 ! ! D38 D(6,7,20,22) -45.6546 -DE/DX = 0.0007 ! ! D39 D(8,7,20,21) -45.6632 -DE/DX = 0.0043 ! ! D40 D(8,7,20,22) 136.6822 -DE/DX = -0.0007 ! ! D41 D(7,8,9,10) -2.1646 -DE/DX = 0.0003 ! ! D42 D(7,8,9,12) 178.1036 -DE/DX = 0.0002 ! ! D43 D(15,8,9,10) 179.5132 -DE/DX = 0.0002 ! ! D44 D(15,8,9,12) -0.2186 -DE/DX = 0.0001 ! ! D45 D(7,8,15,14) -178.0882 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) 3.0656 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) 0.1541 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.6922 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.1239 -DE/DX = 0.0002 ! ! D50 D(8,9,10,11) -179.6265 -DE/DX = -0.0001 ! ! D51 D(12,9,10,1) 179.6032 -DE/DX = 0.0003 ! ! D52 D(12,9,10,11) 0.1006 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.1539 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.8591 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.5733 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.4137 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) -0.016 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9266 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.9972 -DE/DX = -0.0001 ! ! D60 D(19,12,13,18) -0.0601 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.0534 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.6916 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9964 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.2515 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0193 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.8157 -DE/DX = -0.0001 ! ! D67 D(17,14,15,8) -179.7637 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.9287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00882967 RMS(Int)= 0.00576050 Iteration 2 RMS(Cart)= 0.00018856 RMS(Int)= 0.00575708 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00575708 Iteration 1 RMS(Cart)= 0.00376509 RMS(Int)= 0.00245367 Iteration 2 RMS(Cart)= 0.00160571 RMS(Int)= 0.00273724 Iteration 3 RMS(Cart)= 0.00068460 RMS(Int)= 0.00300252 Iteration 4 RMS(Cart)= 0.00029187 RMS(Int)= 0.00313479 Iteration 5 RMS(Cart)= 0.00012443 RMS(Int)= 0.00319415 Iteration 6 RMS(Cart)= 0.00005305 RMS(Int)= 0.00321995 Iteration 7 RMS(Cart)= 0.00002262 RMS(Int)= 0.00323104 Iteration 8 RMS(Cart)= 0.00000964 RMS(Int)= 0.00323579 Iteration 9 RMS(Cart)= 0.00000411 RMS(Int)= 0.00323781 Iteration 10 RMS(Cart)= 0.00000175 RMS(Int)= 0.00323868 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00323904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023399 0.032913 0.000985 2 6 0 0.002972 0.047036 1.429991 3 6 0 1.188111 0.093288 2.113291 4 6 0 2.417551 0.119513 1.397054 5 6 0 2.434960 0.103160 0.025770 6 6 0 1.220000 0.069980 -0.732379 7 6 0 1.189189 0.052662 -2.149568 8 6 0 -0.039719 -0.043929 -2.851702 9 6 0 -1.274135 -0.061354 -2.100571 10 6 0 -1.229853 -0.023330 -0.703404 11 1 0 -2.164535 -0.042156 -0.146272 12 6 0 -2.520406 -0.120796 -2.798613 13 6 0 -2.558883 -0.163485 -4.165709 14 6 0 -1.345400 -0.148270 -4.909681 15 6 0 -0.128721 -0.090971 -4.279838 16 1 0 0.783328 -0.100660 -4.862644 17 1 0 -1.385673 -0.187423 -5.994863 18 1 0 -3.510423 -0.209394 -4.688017 19 1 0 -3.437825 -0.130617 -2.215035 20 6 0 2.481304 0.120999 -2.887795 21 8 0 2.769319 -0.537363 -3.870699 22 1 0 3.197879 0.880188 -2.507033 23 1 0 3.390276 0.094475 -0.487802 24 1 0 3.354802 0.143421 1.946244 25 1 0 1.197628 0.102327 3.199485 26 1 0 -0.944458 0.015202 1.962620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429319 0.000000 3 C 2.435823 1.368792 0.000000 4 C 2.813315 2.415891 1.423097 0.000000 5 C 2.459487 2.808835 2.431558 1.371492 0.000000 6 C 1.444035 2.481437 2.845944 2.443577 1.432488 7 C 2.468934 3.770992 4.263052 3.753914 2.507308 8 C 2.853769 4.282872 5.116400 4.910887 3.798094 9 C 2.447400 3.756011 4.882950 5.088677 4.278525 10 C 1.398163 2.464991 3.714016 4.211399 3.738790 11 H 2.147507 2.681538 4.045269 4.837717 4.605005 12 C 3.754521 4.927139 6.158387 6.484195 5.708148 13 C 4.881454 6.157863 7.316538 7.469224 6.525187 14 C 5.088728 6.484419 7.469883 7.348905 6.221979 15 C 4.283911 5.713015 6.529939 6.225344 5.014819 16 H 4.931890 6.342557 6.990360 6.473251 5.163916 17 H 6.152604 7.557232 8.511481 8.318603 7.136505 18 H 5.848486 7.059725 8.271978 8.501596 7.593751 19 H 4.073794 5.015661 6.339071 6.884415 6.290109 20 C 3.824440 4.979043 5.165653 4.285323 2.913988 21 O 4.807747 6.007622 6.221421 5.320193 3.962895 22 H 4.169491 5.138262 5.099585 4.053323 2.756974 23 H 3.449040 3.892815 3.408110 2.121203 1.084647 24 H 3.899806 3.392724 2.173700 1.086565 2.129777 25 H 3.424343 2.135736 1.086273 2.176526 3.406385 26 H 2.167181 1.087350 2.139310 3.410843 3.896100 6 7 8 9 10 6 C 0.000000 7 C 1.417629 0.000000 8 C 2.468075 1.418639 0.000000 9 C 2.847790 2.466448 1.445090 0.000000 10 C 2.451800 2.819384 2.456019 1.398386 0.000000 11 H 3.436739 3.907639 3.440086 2.147664 1.088292 12 C 4.277424 3.769939 2.482445 1.429681 2.462708 13 C 5.110989 4.261406 2.843781 2.434297 3.711269 14 C 4.907011 3.752697 2.439460 2.811358 4.209719 15 C 3.798608 2.509097 1.431680 2.462125 3.742720 16 H 4.156788 2.747547 2.173595 3.444379 4.621489 17 H 5.877884 4.633988 3.422228 3.897928 5.296295 18 H 6.172683 5.347779 3.930040 3.423124 4.594863 19 H 4.892222 4.631105 3.458321 2.167822 2.677999 20 C 2.497860 1.489702 2.526670 3.841393 4.308721 21 O 3.552226 2.409820 3.028618 4.439534 5.127316 22 H 2.778100 2.201685 3.384499 4.588096 4.865617 23 H 2.184151 2.758260 4.167979 4.937817 4.626657 24 H 3.426047 4.633983 5.880320 6.151886 5.297877 25 H 3.932061 5.349290 6.178129 5.850384 4.597933 26 H 3.457007 4.632919 4.898953 4.077262 2.681533 11 12 13 14 15 11 H 0.000000 12 C 2.677264 0.000000 13 C 4.040557 1.368303 0.000000 14 C 4.834491 2.416196 1.423470 0.000000 15 C 4.607959 2.813374 2.433920 1.371237 0.000000 16 H 5.562147 3.895547 3.414680 2.129779 1.082400 17 H 5.902011 3.392354 2.173200 1.086634 2.128506 18 H 4.739918 2.134907 1.086435 2.177199 3.408304 19 H 2.430817 1.087344 2.139801 3.411697 3.900661 20 C 5.396887 5.008345 5.207445 4.336380 2.965628 21 O 6.201572 5.413325 5.349444 4.261665 2.960625 22 H 5.931222 5.812553 6.081181 5.241357 3.892590 23 H 5.566977 6.349989 6.999002 6.483715 5.176608 24 H 5.905603 7.556558 8.510102 8.317493 7.138206 25 H 4.745430 7.060506 8.272128 8.502256 7.598476 26 H 2.437069 5.017116 6.339930 6.885927 6.296426 16 17 18 19 20 16 H 0.000000 17 H 2.448267 0.000000 18 H 4.298675 2.494572 0.000000 19 H 4.982857 4.301355 2.475302 0.000000 20 C 2.613864 4.970162 6.265042 5.962550 0.000000 21 O 2.262482 4.679582 6.341193 6.437026 1.217577 22 H 3.512980 5.857790 7.137590 6.718598 1.111228 23 H 5.096421 7.294990 8.084169 7.046770 2.566495 24 H 7.282377 9.254337 9.553492 7.970642 4.912376 25 H 8.075319 9.554759 9.191061 7.131529 6.221185 26 H 7.041512 7.972281 7.132012 4.867334 5.939155 21 22 23 24 25 21 O 0.000000 22 H 2.013132 0.000000 23 H 3.496971 2.175237 0.000000 24 H 5.885838 4.516539 2.434797 0.000000 25 H 7.270964 6.096755 4.289971 2.495136 0.000000 26 H 6.937224 6.155075 4.980037 4.301203 2.475067 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9720764 0.4437206 0.3063055 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.2025660455 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002246 -0.007780 -0.003132 Rot= 0.999998 -0.001146 -0.000592 -0.001506 Ang= -0.23 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) = -652.842978508 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273584 0.000104611 0.000221795 2 6 -0.000086121 0.000002302 -0.000012453 3 6 0.000027272 0.000006352 0.000020279 4 6 -0.000079926 -0.000001137 0.000052888 5 6 -0.000113916 -0.000282867 -0.000088200 6 6 -0.000614423 0.003651980 0.000384295 7 6 0.001916301 -0.004494833 -0.000016671 8 6 -0.000093223 -0.000559470 -0.000681473 9 6 0.000040188 0.000114078 -0.000057639 10 6 0.000028809 0.000140352 -0.000045097 11 1 -0.000006225 -0.000085531 0.000009288 12 6 -0.000016879 0.000007019 0.000072835 13 6 -0.000014497 -0.000053513 -0.000113132 14 6 -0.000325717 0.000015364 0.000279727 15 6 -0.000046347 -0.000192243 -0.000415294 16 1 -0.000337091 0.000017294 0.000246170 17 1 0.000005166 0.000067790 -0.000003798 18 1 -0.000029077 -0.000010563 0.000020566 19 1 0.000001925 0.000004326 0.000008762 20 6 -0.001919649 0.002655445 -0.000805914 21 8 0.000157870 0.001224548 -0.001136583 22 1 0.001259842 -0.002386192 0.002061679 23 1 -0.000030790 0.000029661 -0.000028094 24 1 0.000000259 0.000030138 0.000003634 25 1 -0.000001639 -0.000001024 -0.000002551 26 1 0.000004304 -0.000003886 0.000024982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004494833 RMS 0.000914010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003828752 RMS 0.000526273 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01016 0.01435 0.01509 0.01710 0.01791 Eigenvalues --- 0.01861 0.01913 0.01969 0.01985 0.02069 Eigenvalues --- 0.02095 0.02111 0.02155 0.02178 0.02210 Eigenvalues --- 0.02217 0.02268 0.02422 0.02489 0.02573 Eigenvalues --- 0.02793 0.04726 0.13630 0.13842 0.14418 Eigenvalues --- 0.15099 0.15467 0.15852 0.15925 0.15998 Eigenvalues --- 0.16005 0.16143 0.19438 0.20618 0.21085 Eigenvalues --- 0.21970 0.22052 0.22457 0.22730 0.23395 Eigenvalues --- 0.24198 0.24746 0.27479 0.29757 0.31474 Eigenvalues --- 0.32931 0.35001 0.35126 0.35138 0.35180 Eigenvalues --- 0.35186 0.35224 0.35271 0.35572 0.35931 Eigenvalues --- 0.36826 0.36986 0.39007 0.39051 0.40578 Eigenvalues --- 0.40723 0.41538 0.43835 0.44997 0.46825 Eigenvalues --- 0.48837 0.49116 0.49438 0.50791 0.53810 Eigenvalues --- 0.851611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.74249233D-04 EMin= 1.01641498D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01442662 RMS(Int)= 0.00057595 Iteration 2 RMS(Cart)= 0.00054239 RMS(Int)= 0.00013734 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013734 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70102 0.00000 0.00000 0.00005 0.00005 2.70107 R2 2.72883 -0.00024 0.00000 0.00002 0.00002 2.72885 R3 2.64214 -0.00023 0.00000 -0.00032 -0.00032 2.64182 R4 2.58664 -0.00007 0.00000 -0.00033 -0.00032 2.58632 R5 2.05479 0.00001 0.00000 -0.00003 -0.00003 2.05477 R6 2.68926 -0.00007 0.00000 -0.00048 -0.00048 2.68879 R7 2.05276 -0.00000 0.00000 -0.00008 -0.00008 2.05268 R8 2.59174 0.00008 0.00000 0.00020 0.00020 2.59194 R9 2.05331 0.00000 0.00000 0.00008 0.00008 2.05339 R10 2.70701 -0.00013 0.00000 0.00058 0.00058 2.70759 R11 2.04969 -0.00001 0.00000 -0.00100 -0.00100 2.04869 R12 2.67893 0.00060 0.00000 0.00363 0.00363 2.68256 R13 2.68084 0.00130 0.00000 0.00341 0.00341 2.68425 R14 2.81513 -0.00043 0.00000 -0.00497 -0.00497 2.81016 R15 2.73082 0.00040 0.00000 -0.00006 -0.00006 2.73077 R16 2.70548 0.00024 0.00000 -0.00040 -0.00040 2.70508 R17 2.64257 -0.00003 0.00000 -0.00033 -0.00033 2.64224 R18 2.70171 -0.00003 0.00000 -0.00016 -0.00016 2.70154 R19 2.05657 0.00001 0.00000 0.00009 0.00009 2.05666 R20 2.58572 -0.00020 0.00000 -0.00010 -0.00010 2.58562 R21 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R22 2.68997 -0.00021 0.00000 -0.00057 -0.00057 2.68939 R23 2.05307 0.00002 0.00000 0.00000 0.00000 2.05307 R24 2.59126 0.00023 0.00000 0.00070 0.00070 2.59196 R25 2.05344 0.00000 0.00000 0.00006 0.00006 2.05351 R26 2.04544 -0.00042 0.00000 -0.00081 -0.00081 2.04463 R27 2.30089 0.00029 0.00000 0.00135 0.00135 2.30224 R28 2.09992 -0.00011 0.00000 -0.00117 -0.00117 2.09874 A1 2.08473 0.00023 0.00000 0.00217 0.00217 2.08690 A2 2.11765 -0.00007 0.00000 -0.00255 -0.00254 2.11511 A3 2.08079 -0.00016 0.00000 0.00036 0.00036 2.08115 A4 2.11227 -0.00006 0.00000 -0.00012 -0.00012 2.11215 A5 2.06391 0.00005 0.00000 -0.00033 -0.00033 2.06358 A6 2.10700 0.00001 0.00000 0.00044 0.00044 2.10744 A7 2.09138 -0.00010 0.00000 -0.00133 -0.00133 2.09004 A8 2.10253 0.00005 0.00000 0.00092 0.00092 2.10345 A9 2.08925 0.00005 0.00000 0.00040 0.00040 2.08965 A10 2.11060 0.00003 0.00000 0.00116 0.00116 2.11175 A11 2.08429 -0.00002 0.00000 -0.00047 -0.00047 2.08382 A12 2.08826 -0.00001 0.00000 -0.00070 -0.00070 2.08756 A13 2.11611 0.00009 0.00000 0.00076 0.00076 2.11687 A14 2.07681 -0.00001 0.00000 -0.00226 -0.00226 2.07455 A15 2.09005 -0.00008 0.00000 0.00149 0.00149 2.09154 A16 2.05117 -0.00020 0.00000 -0.00270 -0.00270 2.04847 A17 2.08136 0.00046 0.00000 -0.00005 -0.00005 2.08131 A18 2.15054 -0.00027 0.00000 0.00271 0.00271 2.15324 A19 2.11115 -0.00036 0.00000 -0.00187 -0.00190 2.10925 A20 2.06688 -0.00070 0.00000 -0.00141 -0.00144 2.06545 A21 2.10507 0.00106 0.00000 0.00313 0.00311 2.10818 A22 2.07548 -0.00050 0.00000 0.00032 0.00031 2.07579 A23 2.15292 0.00103 0.00000 0.00125 0.00125 2.15417 A24 2.05443 -0.00053 0.00000 -0.00163 -0.00163 2.05280 A25 2.08513 0.00035 0.00000 0.00005 0.00004 2.08517 A26 2.08443 0.00030 0.00000 0.00184 0.00184 2.08627 A27 2.11362 -0.00065 0.00000 -0.00189 -0.00188 2.11174 A28 2.13149 0.00022 0.00000 0.00077 0.00076 2.13225 A29 2.07588 -0.00011 0.00000 -0.00043 -0.00043 2.07544 A30 2.07581 -0.00011 0.00000 -0.00035 -0.00035 2.07546 A31 2.11021 0.00007 0.00000 -0.00043 -0.00043 2.10977 A32 2.06442 -0.00005 0.00000 -0.00000 -0.00000 2.06441 A33 2.10856 -0.00003 0.00000 0.00044 0.00044 2.10900 A34 2.09195 -0.00016 0.00000 -0.00103 -0.00103 2.09092 A35 2.10166 0.00005 0.00000 0.00045 0.00045 2.10211 A36 2.08958 0.00011 0.00000 0.00058 0.00058 2.09015 A37 2.11388 0.00022 0.00000 0.00122 0.00122 2.11509 A38 2.08285 -0.00010 0.00000 -0.00032 -0.00032 2.08253 A39 2.08645 -0.00012 0.00000 -0.00089 -0.00089 2.08555 A40 2.11148 0.00008 0.00000 0.00004 0.00004 2.11151 A41 2.07718 -0.00007 0.00000 -0.00116 -0.00116 2.07602 A42 2.09434 -0.00001 0.00000 0.00113 0.00113 2.09546 A43 2.19003 0.00113 0.00000 0.00712 0.00617 2.19620 A44 2.00519 -0.00051 0.00000 -0.00168 -0.00262 2.00257 A45 2.08689 -0.00053 0.00000 -0.00195 -0.00289 2.08400 D1 -0.00157 0.00003 0.00000 -0.00244 -0.00244 -0.00400 D2 -3.13810 -0.00000 0.00000 -0.00093 -0.00093 -3.13903 D3 3.13400 0.00008 0.00000 -0.00514 -0.00513 3.12886 D4 -0.00254 0.00005 0.00000 -0.00363 -0.00363 -0.00616 D5 0.01310 -0.00002 0.00000 0.00463 0.00463 0.01773 D6 3.13905 -0.00010 0.00000 0.00174 0.00174 3.14079 D7 -3.12259 -0.00007 0.00000 0.00728 0.00728 -3.11531 D8 0.00336 -0.00015 0.00000 0.00439 0.00440 0.00775 D9 -3.12181 -0.00016 0.00000 0.00618 0.00618 -3.11562 D10 0.01541 -0.00006 0.00000 0.00152 0.00151 0.01692 D11 0.01377 -0.00010 0.00000 0.00350 0.00350 0.01727 D12 -3.13220 -0.00001 0.00000 -0.00117 -0.00117 -3.13337 D13 -0.00693 -0.00001 0.00000 -0.00068 -0.00068 -0.00761 D14 -3.14016 -0.00002 0.00000 0.00076 0.00076 -3.13940 D15 3.12948 0.00002 0.00000 -0.00222 -0.00223 3.12725 D16 -0.00375 0.00001 0.00000 -0.00079 -0.00079 -0.00454 D17 0.00345 -0.00002 0.00000 0.00148 0.00148 0.00492 D18 -3.12807 -0.00001 0.00000 0.00208 0.00208 -3.12599 D19 3.13674 -0.00001 0.00000 0.00005 0.00005 3.13680 D20 0.00523 -0.00000 0.00000 0.00065 0.00065 0.00588 D21 0.00877 0.00003 0.00000 0.00094 0.00094 0.00971 D22 -3.11041 0.00002 0.00000 0.00121 0.00122 -3.10920 D23 3.14026 0.00002 0.00000 0.00034 0.00034 3.14061 D24 0.02108 0.00001 0.00000 0.00062 0.00062 0.02170 D25 -0.01677 -0.00001 0.00000 -0.00392 -0.00392 -0.02069 D26 3.14113 0.00007 0.00000 -0.00088 -0.00088 3.14026 D27 3.10224 0.00000 0.00000 -0.00425 -0.00425 3.09800 D28 -0.02304 0.00008 0.00000 -0.00121 -0.00121 -0.02424 D29 -0.03586 0.00042 0.00000 -0.01160 -0.01160 -0.04746 D30 3.11906 -0.00076 0.00000 0.00170 0.00168 3.12073 D31 3.08914 0.00034 0.00000 -0.01472 -0.01472 3.07443 D32 -0.03912 -0.00085 0.00000 -0.00142 -0.00144 -0.04056 D33 0.05056 -0.00044 0.00000 0.01093 0.01093 0.06149 D34 -3.12042 -0.00042 0.00000 0.00832 0.00831 -3.11211 D35 -3.10465 0.00076 0.00000 -0.00269 -0.00271 -3.10736 D36 0.00756 0.00078 0.00000 -0.00531 -0.00532 0.00223 D37 2.40855 0.00197 0.00000 0.00000 0.00000 2.40856 D38 -0.78342 0.00383 0.00000 0.08147 0.08145 -0.70197 D39 -0.71976 0.00080 0.00000 0.01329 0.01331 -0.70645 D40 2.37146 0.00266 0.00000 0.09476 0.09475 2.46621 D41 -0.03313 0.00016 0.00000 -0.00308 -0.00309 -0.03622 D42 3.11135 0.00011 0.00000 -0.00262 -0.00262 3.10873 D43 3.13619 0.00011 0.00000 -0.00066 -0.00067 3.13552 D44 -0.00252 0.00006 0.00000 -0.00019 -0.00020 -0.00271 D45 -3.11067 -0.00005 0.00000 0.00261 0.00261 -3.10806 D46 0.05196 -0.00005 0.00000 0.00231 0.00231 0.05428 D47 0.00187 -0.00002 0.00000 0.00005 0.00005 0.00192 D48 -3.11868 -0.00003 0.00000 -0.00024 -0.00024 -3.11893 D49 0.00121 0.00011 0.00000 -0.00414 -0.00415 -0.00294 D50 -3.13600 0.00001 0.00000 0.00052 0.00052 -3.13549 D51 3.13986 0.00016 0.00000 -0.00461 -0.00462 3.13524 D52 0.00265 0.00007 0.00000 0.00005 0.00005 0.00269 D53 0.00186 -0.00004 0.00000 0.00041 0.00041 0.00228 D54 -3.13909 -0.00000 0.00000 -0.00011 -0.00011 -3.13920 D55 -3.13679 -0.00009 0.00000 0.00088 0.00089 -3.13590 D56 0.00544 -0.00006 0.00000 0.00036 0.00036 0.00581 D57 -0.00046 -0.00001 0.00000 -0.00047 -0.00047 -0.00092 D58 3.14069 0.00002 0.00000 -0.00052 -0.00052 3.14017 D59 3.14048 -0.00005 0.00000 0.00007 0.00007 3.14055 D60 -0.00156 -0.00001 0.00000 0.00002 0.00002 -0.00154 D61 -0.00025 0.00005 0.00000 0.00032 0.00032 0.00007 D62 3.13636 0.00005 0.00000 0.00129 0.00129 3.13765 D63 -3.14139 0.00002 0.00000 0.00037 0.00037 -3.14102 D64 -0.00479 0.00001 0.00000 0.00134 0.00135 -0.00345 D65 -0.00050 -0.00004 0.00000 -0.00011 -0.00011 -0.00061 D66 3.11985 -0.00003 0.00000 0.00016 0.00016 3.12001 D67 -3.13709 -0.00003 0.00000 -0.00109 -0.00109 -3.13818 D68 -0.01675 -0.00003 0.00000 -0.00082 -0.00082 -0.01756 Item Value Threshold Converged? Maximum Force 0.003575 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.095991 0.001800 NO RMS Displacement 0.014338 0.001200 NO Predicted change in Energy=-2.921301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020956 0.040939 -0.003060 2 6 0 0.002949 0.050896 1.426048 3 6 0 1.186937 0.092205 2.111313 4 6 0 2.416458 0.116497 1.395648 5 6 0 2.435803 0.104941 0.024235 6 6 0 1.222132 0.079973 -0.736872 7 6 0 1.190496 0.068816 -2.156027 8 6 0 -0.040691 -0.037826 -2.856360 9 6 0 -1.273883 -0.057923 -2.103344 10 6 0 -1.227705 -0.016427 -0.706512 11 1 0 -2.161717 -0.037817 -0.148257 12 6 0 -2.522162 -0.124077 -2.797005 13 6 0 -2.564418 -0.171264 -4.163790 14 6 0 -1.352655 -0.153401 -4.909924 15 6 0 -0.133946 -0.089503 -4.283850 16 1 0 0.776626 -0.097108 -4.868199 17 1 0 -1.395183 -0.194921 -5.994966 18 1 0 -3.517033 -0.222766 -4.683615 19 1 0 -3.437582 -0.135829 -2.210334 20 6 0 2.481178 0.136851 -2.891478 21 8 0 2.775269 -0.515020 -3.877792 22 1 0 3.227912 0.834277 -2.456237 23 1 0 3.392507 0.093491 -0.485569 24 1 0 3.353417 0.134514 1.945644 25 1 0 1.195728 0.097431 3.197496 26 1 0 -0.945596 0.018469 1.956623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429343 0.000000 3 C 2.435612 1.368621 0.000000 4 C 2.811242 2.414592 1.422845 0.000000 5 C 2.457745 2.808342 2.432226 1.371598 0.000000 6 C 1.444047 2.483038 2.848429 2.444461 1.432796 7 C 2.470559 3.773838 4.267405 3.757612 2.511102 8 C 2.854455 4.283550 5.118765 4.913346 3.801478 9 C 2.447610 3.754831 4.882777 5.088417 4.279590 10 C 1.397991 2.463099 3.712471 4.209118 3.737649 11 H 2.147124 2.678075 4.041788 4.833957 4.602969 12 C 3.753584 4.923513 6.155955 6.482760 5.709051 13 C 4.881178 6.155243 7.315668 7.469891 6.528250 14 C 5.088075 6.482588 7.470450 7.351142 6.226161 15 C 4.284267 5.713265 6.532676 6.229261 5.020061 16 H 4.932016 6.343346 6.994125 6.478461 5.170068 17 H 6.151997 7.555571 8.512435 8.321464 7.141229 18 H 5.848050 7.056426 8.270283 8.501697 7.596545 19 H 4.071442 5.009531 6.333626 6.880157 6.288714 20 C 3.822674 4.978960 5.167686 4.287663 2.916240 21 O 4.810563 6.011384 6.225825 5.323225 3.965527 22 H 4.147602 5.107466 5.057545 4.001335 2.704090 23 H 3.447798 3.891683 3.407101 2.119476 1.084119 24 H 3.897768 3.391550 2.173217 1.086606 2.129484 25 H 3.424481 2.136098 1.086231 2.176511 3.406968 26 H 2.166984 1.087335 2.139407 3.409942 3.895569 6 7 8 9 10 6 C 0.000000 7 C 1.419551 0.000000 8 C 2.469985 1.420444 0.000000 9 C 2.848921 2.468198 1.445060 0.000000 10 C 2.451921 2.820648 2.455872 1.398211 0.000000 11 H 3.436681 3.908943 3.439850 2.147328 1.088340 12 C 4.278495 3.772518 2.483679 1.429595 2.461172 13 C 5.113203 4.264754 2.845413 2.433878 3.709925 14 C 4.909007 3.755123 2.439617 2.809308 4.207498 15 C 3.801147 2.511343 1.431466 2.460703 3.741523 16 H 4.159050 2.748581 2.172330 3.442462 4.619902 17 H 5.879919 4.636027 3.422013 3.895921 5.294115 18 H 6.174797 5.351126 3.931668 3.422965 4.593576 19 H 4.891891 4.632919 3.459165 2.167744 2.675686 20 C 2.496149 1.487070 2.528156 3.841819 4.307364 21 O 3.554100 2.411814 3.033260 4.444461 5.131220 22 H 2.747424 2.197071 3.406528 4.602902 4.861868 23 H 2.184918 2.764036 4.174296 4.941186 4.626798 24 H 3.426550 4.637483 5.882934 6.151686 5.295602 25 H 3.934495 5.353601 6.180307 5.849959 4.596441 26 H 3.457997 4.634577 4.897634 4.073934 2.678263 11 12 13 14 15 11 H 0.000000 12 C 2.674552 0.000000 13 C 4.037881 1.368252 0.000000 14 C 4.831295 2.415167 1.423166 0.000000 15 C 4.606262 2.813446 2.434808 1.371606 0.000000 16 H 5.560147 3.895199 3.415299 2.130434 1.081973 17 H 5.898835 3.391468 2.172757 1.086669 2.128321 18 H 4.737146 2.135136 1.086438 2.177283 3.409230 19 H 2.426850 1.087343 2.140015 3.411014 3.900721 20 C 5.395576 5.011030 5.212653 4.342424 2.971332 21 O 6.205721 5.420674 5.358378 4.270342 2.968077 22 H 5.927513 5.839342 6.121922 5.289394 3.936449 23 H 5.566006 6.354006 7.006023 6.492491 5.186165 24 H 5.901764 7.555264 8.511137 8.320386 7.142722 25 H 4.741813 7.057324 8.270394 8.502201 7.600889 26 H 2.431592 5.010275 6.333722 6.880748 6.293960 16 17 18 19 20 16 H 0.000000 17 H 2.448658 0.000000 18 H 4.299462 2.494527 0.000000 19 H 4.982500 4.300968 2.476083 0.000000 20 C 2.620622 4.976735 6.270536 5.964063 0.000000 21 O 2.269390 4.688023 6.350420 6.443891 1.218294 22 H 3.562842 5.912264 7.181423 6.740207 1.110608 23 H 5.107505 7.304698 8.091067 7.048229 2.573092 24 H 7.288481 9.258024 9.553942 7.966361 4.915135 25 H 8.078919 9.555085 9.188283 7.125069 6.223306 26 H 7.039716 7.967146 7.124832 4.857709 5.938087 21 22 23 24 25 21 O 0.000000 22 H 2.011544 0.000000 23 H 3.501207 2.111726 0.000000 24 H 5.888001 4.458921 2.431873 0.000000 25 H 7.275283 6.052884 4.288452 2.494820 0.000000 26 H 6.940449 6.128379 4.978862 4.300593 2.476140 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9706822 0.4436772 0.3060702 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0279057619 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001015 0.002733 -0.003888 Rot= 0.999999 -0.000506 -0.000265 -0.001253 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.843262351 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010445 -0.000055966 0.000101062 2 6 0.000003177 0.000017994 -0.000033176 3 6 0.000050878 0.000016206 -0.000026685 4 6 -0.000040748 -0.000026842 0.000135515 5 6 -0.000180715 0.000034542 -0.000065091 6 6 -0.000247724 0.003711843 -0.000015703 7 6 -0.000403480 -0.003891773 -0.001234994 8 6 0.000026651 0.000104404 0.000007593 9 6 0.000043858 0.000023994 0.000003169 10 6 -0.000016936 0.000016948 0.000011470 11 1 0.000009022 0.000009146 0.000001056 12 6 0.000039606 -0.000032143 0.000041130 13 6 0.000020650 -0.000019140 -0.000061052 14 6 -0.000075296 0.000025093 0.000041114 15 6 0.000017978 -0.000009051 -0.000111916 16 1 -0.000038576 -0.000008947 0.000043724 17 1 0.000004787 -0.000006596 -0.000001020 18 1 -0.000001876 0.000008101 0.000004777 19 1 0.000003837 -0.000005937 0.000000359 20 6 0.002494633 -0.003240962 0.004129526 21 8 -0.001681754 0.003414461 -0.002842444 22 1 -0.000049850 -0.000083340 -0.000158666 23 1 0.000052220 -0.000009991 0.000036932 24 1 0.000004346 0.000000458 -0.000034395 25 1 -0.000027944 0.000009916 0.000011480 26 1 0.000003700 -0.000002417 0.000016235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129526 RMS 0.001057250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005101331 RMS 0.000569462 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.84D-04 DEPred=-2.92D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.0773D+00 3.8972D-01 Trust test= 9.72D-01 RLast= 1.30D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01032 0.01439 0.01524 0.01710 0.01790 Eigenvalues --- 0.01862 0.01913 0.01969 0.01988 0.02068 Eigenvalues --- 0.02094 0.02111 0.02155 0.02178 0.02212 Eigenvalues --- 0.02217 0.02270 0.02424 0.02489 0.02572 Eigenvalues --- 0.02793 0.04734 0.13627 0.13848 0.14413 Eigenvalues --- 0.15093 0.15469 0.15851 0.15926 0.15998 Eigenvalues --- 0.16005 0.16143 0.19424 0.20581 0.21087 Eigenvalues --- 0.21968 0.22069 0.22458 0.22725 0.23377 Eigenvalues --- 0.24196 0.24731 0.27543 0.29771 0.31476 Eigenvalues --- 0.32930 0.35001 0.35126 0.35138 0.35181 Eigenvalues --- 0.35186 0.35224 0.35271 0.35575 0.35933 Eigenvalues --- 0.36832 0.36994 0.39000 0.39050 0.40576 Eigenvalues --- 0.40712 0.41535 0.43815 0.44948 0.46798 Eigenvalues --- 0.48840 0.49108 0.49438 0.50791 0.53911 Eigenvalues --- 0.851591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.89709904D-06 EMin= 1.03243438D-02 Quartic linear search produced a step of -0.01248. Iteration 1 RMS(Cart)= 0.00108572 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70107 -0.00002 -0.00000 -0.00007 -0.00007 2.70100 R2 2.72885 0.00007 -0.00000 0.00011 0.00011 2.72896 R3 2.64182 -0.00006 0.00000 -0.00012 -0.00011 2.64171 R4 2.58632 -0.00005 0.00000 -0.00005 -0.00005 2.58627 R5 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R6 2.68879 -0.00007 0.00001 -0.00018 -0.00018 2.68861 R7 2.05268 0.00001 0.00000 0.00001 0.00002 2.05269 R8 2.59194 0.00009 -0.00000 0.00020 0.00020 2.59215 R9 2.05339 -0.00001 -0.00000 -0.00003 -0.00003 2.05336 R10 2.70759 -0.00004 -0.00001 -0.00025 -0.00026 2.70733 R11 2.04869 0.00003 0.00001 0.00016 0.00017 2.04886 R12 2.68256 0.00019 -0.00005 0.00031 0.00026 2.68283 R13 2.68425 0.00004 -0.00004 0.00022 0.00018 2.68443 R14 2.81016 0.00011 0.00006 0.00017 0.00023 2.81039 R15 2.73077 0.00000 0.00000 0.00007 0.00007 2.73084 R16 2.70508 0.00008 0.00001 0.00022 0.00023 2.70531 R17 2.64224 -0.00003 0.00000 -0.00006 -0.00006 2.64218 R18 2.70154 -0.00003 0.00000 -0.00010 -0.00010 2.70144 R19 2.05666 -0.00001 -0.00000 -0.00002 -0.00003 2.05664 R20 2.58562 0.00001 0.00000 0.00001 0.00001 2.58563 R21 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R22 2.68939 -0.00006 0.00001 -0.00016 -0.00015 2.68924 R23 2.05307 -0.00000 -0.00000 -0.00001 -0.00002 2.05305 R24 2.59196 0.00002 -0.00001 0.00007 0.00006 2.59202 R25 2.05351 0.00000 -0.00000 0.00001 0.00001 2.05351 R26 2.04463 -0.00006 0.00001 -0.00020 -0.00019 2.04444 R27 2.30224 0.00007 -0.00002 0.00019 0.00017 2.30241 R28 2.09874 -0.00015 0.00001 -0.00048 -0.00047 2.09827 A1 2.08690 0.00008 -0.00003 0.00036 0.00033 2.08723 A2 2.11511 -0.00005 0.00003 -0.00025 -0.00022 2.11489 A3 2.08115 -0.00002 -0.00000 -0.00010 -0.00011 2.08104 A4 2.11215 0.00002 0.00000 0.00003 0.00003 2.11218 A5 2.06358 0.00001 0.00000 -0.00004 -0.00004 2.06354 A6 2.10744 -0.00002 -0.00001 0.00001 0.00001 2.10744 A7 2.09004 -0.00004 0.00002 -0.00026 -0.00024 2.08980 A8 2.10345 -0.00001 -0.00001 -0.00002 -0.00003 2.10342 A9 2.08965 0.00005 -0.00001 0.00028 0.00027 2.08992 A10 2.11175 0.00001 -0.00001 0.00010 0.00008 2.11184 A11 2.08382 0.00003 0.00001 0.00028 0.00028 2.08410 A12 2.08756 -0.00004 0.00001 -0.00037 -0.00036 2.08720 A13 2.11687 0.00007 -0.00001 0.00029 0.00028 2.11715 A14 2.07455 -0.00009 0.00003 -0.00048 -0.00045 2.07410 A15 2.09154 0.00003 -0.00002 0.00019 0.00017 2.09171 A16 2.04847 -0.00013 0.00003 -0.00053 -0.00050 2.04797 A17 2.08131 0.00004 0.00000 0.00034 0.00034 2.08165 A18 2.15324 0.00009 -0.00003 0.00020 0.00017 2.15341 A19 2.10925 -0.00008 0.00002 -0.00038 -0.00036 2.10889 A20 2.06545 0.00031 0.00002 0.00120 0.00122 2.06667 A21 2.10818 -0.00020 -0.00004 -0.00077 -0.00081 2.10737 A22 2.07579 0.00000 -0.00000 0.00001 0.00000 2.07580 A23 2.15417 0.00004 -0.00002 0.00030 0.00028 2.15445 A24 2.05280 -0.00005 0.00002 -0.00028 -0.00026 2.05253 A25 2.08517 0.00007 -0.00000 0.00028 0.00027 2.08544 A26 2.08627 0.00001 -0.00002 0.00013 0.00011 2.08638 A27 2.11174 -0.00008 0.00002 -0.00040 -0.00038 2.11136 A28 2.13225 0.00001 -0.00001 -0.00009 -0.00010 2.13215 A29 2.07544 -0.00001 0.00001 -0.00004 -0.00004 2.07541 A30 2.07546 0.00000 0.00000 0.00013 0.00013 2.07559 A31 2.10977 0.00003 0.00001 0.00014 0.00014 2.10991 A32 2.06441 -0.00002 0.00000 -0.00015 -0.00014 2.06427 A33 2.10900 -0.00001 -0.00001 0.00001 0.00000 2.10900 A34 2.09092 -0.00002 0.00001 -0.00017 -0.00016 2.09076 A35 2.10211 0.00000 -0.00001 0.00003 0.00003 2.10214 A36 2.09015 0.00001 -0.00001 0.00014 0.00013 2.09029 A37 2.11509 0.00001 -0.00002 0.00012 0.00010 2.11519 A38 2.08253 0.00000 0.00000 0.00007 0.00007 2.08260 A39 2.08555 -0.00001 0.00001 -0.00019 -0.00017 2.08538 A40 2.11151 0.00001 -0.00000 0.00007 0.00007 2.11159 A41 2.07602 -0.00002 0.00001 -0.00008 -0.00007 2.07596 A42 2.09546 0.00001 -0.00001 0.00000 -0.00001 2.09545 A43 2.19620 0.00009 -0.00008 0.00029 0.00022 2.19643 A44 2.00257 0.00012 0.00003 0.00053 0.00058 2.00315 A45 2.08400 -0.00009 0.00004 -0.00083 -0.00078 2.08322 D1 -0.00400 0.00003 0.00003 -0.00027 -0.00024 -0.00425 D2 -3.13903 -0.00001 0.00001 -0.00041 -0.00040 -3.13943 D3 3.12886 0.00013 0.00006 0.00071 0.00078 3.12964 D4 -0.00616 0.00009 0.00005 0.00058 0.00062 -0.00554 D5 0.01773 -0.00005 -0.00006 0.00052 0.00046 0.01819 D6 3.14079 -0.00011 -0.00002 0.00105 0.00103 -3.14136 D7 -3.11531 -0.00014 -0.00009 -0.00045 -0.00054 -3.11585 D8 0.00775 -0.00021 -0.00005 0.00009 0.00003 0.00778 D9 -3.11562 -0.00027 -0.00008 -0.00119 -0.00127 -3.11689 D10 0.01692 -0.00006 -0.00002 -0.00096 -0.00098 0.01595 D11 0.01727 -0.00017 -0.00004 -0.00021 -0.00025 0.01702 D12 -3.13337 0.00004 0.00001 0.00002 0.00004 -3.13333 D13 -0.00761 0.00000 0.00001 -0.00029 -0.00028 -0.00789 D14 -3.13940 -0.00002 -0.00001 -0.00023 -0.00023 -3.13964 D15 3.12725 0.00004 0.00003 -0.00015 -0.00013 3.12713 D16 -0.00454 0.00002 0.00001 -0.00009 -0.00008 -0.00462 D17 0.00492 -0.00001 -0.00002 0.00061 0.00059 0.00551 D18 -3.12599 -0.00000 -0.00003 0.00005 0.00003 -3.12597 D19 3.13680 0.00001 -0.00000 0.00054 0.00054 3.13734 D20 0.00588 0.00002 -0.00001 -0.00001 -0.00002 0.00586 D21 0.00971 -0.00000 -0.00001 -0.00034 -0.00035 0.00936 D22 -3.10920 0.00004 -0.00002 -0.00034 -0.00036 -3.10955 D23 3.14061 -0.00001 -0.00000 0.00022 0.00021 3.14082 D24 0.02170 0.00003 -0.00001 0.00022 0.00021 0.02191 D25 -0.02069 0.00004 0.00005 -0.00021 -0.00017 -0.02086 D26 3.14026 0.00010 0.00001 -0.00077 -0.00076 3.13950 D27 3.09800 -0.00001 0.00005 -0.00022 -0.00017 3.09783 D28 -0.02424 0.00006 0.00002 -0.00078 -0.00077 -0.02501 D29 -0.04746 0.00060 0.00014 0.00069 0.00084 -0.04662 D30 3.12073 -0.00073 -0.00002 -0.00150 -0.00152 3.11921 D31 3.07443 0.00053 0.00018 0.00125 0.00143 3.07586 D32 -0.04056 -0.00080 0.00002 -0.00094 -0.00093 -0.04149 D33 0.06149 -0.00062 -0.00014 -0.00132 -0.00146 0.06003 D34 -3.11211 -0.00053 -0.00010 -0.00053 -0.00063 -3.11274 D35 -3.10736 0.00076 0.00003 0.00096 0.00099 -3.10637 D36 0.00223 0.00085 0.00007 0.00175 0.00181 0.00404 D37 2.40856 0.00510 -0.00000 0.00000 -0.00000 2.40855 D38 -0.70197 0.00062 -0.00102 0.00036 -0.00066 -0.70263 D39 -0.70645 0.00377 -0.00017 -0.00220 -0.00237 -0.70882 D40 2.46621 -0.00071 -0.00118 -0.00184 -0.00302 2.46319 D41 -0.03622 0.00023 0.00004 0.00117 0.00120 -0.03502 D42 3.10873 0.00015 0.00003 0.00132 0.00135 3.11009 D43 3.13552 0.00015 0.00001 0.00041 0.00042 3.13594 D44 -0.00271 0.00007 0.00000 0.00056 0.00057 -0.00215 D45 -3.10806 -0.00013 -0.00003 -0.00081 -0.00084 -3.10890 D46 0.05428 -0.00008 -0.00003 -0.00064 -0.00067 0.05361 D47 0.00192 -0.00004 -0.00000 -0.00002 -0.00002 0.00190 D48 -3.11893 0.00001 0.00000 0.00015 0.00015 -3.11878 D49 -0.00294 0.00015 0.00005 -0.00042 -0.00037 -0.00331 D50 -3.13549 -0.00006 -0.00001 -0.00066 -0.00066 -3.13615 D51 3.13524 0.00024 0.00006 -0.00058 -0.00052 3.13472 D52 0.00269 0.00003 -0.00000 -0.00081 -0.00081 0.00189 D53 0.00228 -0.00005 -0.00001 -0.00065 -0.00065 0.00163 D54 -3.13920 -0.00000 0.00000 -0.00047 -0.00046 -3.13966 D55 -3.13590 -0.00013 -0.00001 -0.00049 -0.00050 -3.13640 D56 0.00581 -0.00008 -0.00000 -0.00031 -0.00032 0.00549 D57 -0.00092 -0.00000 0.00001 0.00017 0.00018 -0.00075 D58 3.14017 0.00002 0.00001 0.00034 0.00035 3.14051 D59 3.14055 -0.00005 -0.00000 -0.00002 -0.00002 3.14053 D60 -0.00154 -0.00002 -0.00000 0.00015 0.00015 -0.00139 D61 0.00007 0.00003 -0.00000 0.00039 0.00039 0.00046 D62 3.13765 0.00000 -0.00002 -0.00009 -0.00010 3.13755 D63 -3.14102 0.00001 -0.00000 0.00023 0.00022 -3.14080 D64 -0.00345 -0.00002 -0.00002 -0.00025 -0.00027 -0.00372 D65 -0.00061 -0.00001 0.00000 -0.00046 -0.00046 -0.00107 D66 3.12001 -0.00006 -0.00000 -0.00063 -0.00063 3.11937 D67 -3.13818 0.00002 0.00001 0.00002 0.00003 -3.13815 D68 -0.01756 -0.00003 0.00001 -0.00015 -0.00014 -0.01771 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.005513 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-9.904309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020737 0.039977 -0.002928 2 6 0 0.002649 0.051266 1.426141 3 6 0 1.186345 0.093129 2.111824 4 6 0 2.415908 0.116306 1.396380 5 6 0 2.435576 0.103818 0.024874 6 6 0 1.222413 0.078532 -0.736772 7 6 0 1.191255 0.067324 -2.156076 8 6 0 -0.040146 -0.037923 -2.856440 9 6 0 -1.273295 -0.058322 -2.103293 10 6 0 -1.227379 -0.017034 -0.706476 11 1 0 -2.161427 -0.038027 -0.148294 12 6 0 -2.521649 -0.124748 -2.796682 13 6 0 -2.564385 -0.171165 -4.163483 14 6 0 -1.352851 -0.152423 -4.909811 15 6 0 -0.133929 -0.088893 -4.284042 16 1 0 0.776387 -0.096412 -4.868605 17 1 0 -1.395504 -0.193422 -5.994871 18 1 0 -3.517156 -0.222557 -4.683016 19 1 0 -3.436849 -0.137155 -2.209685 20 6 0 2.481312 0.136807 -2.892740 21 8 0 2.775550 -0.514728 -3.879342 22 1 0 3.227628 0.835315 -2.459154 23 1 0 3.392708 0.091875 -0.484309 24 1 0 3.352921 0.134746 1.946236 25 1 0 1.194666 0.099585 3.198011 26 1 0 -0.946123 0.019549 1.956367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429305 0.000000 3 C 2.435580 1.368594 0.000000 4 C 2.810895 2.414319 1.422751 0.000000 5 C 2.457300 2.808104 2.432293 1.371704 0.000000 6 C 1.444104 2.483296 2.848861 2.444626 1.432658 7 C 2.470975 3.774297 4.267980 3.757941 2.511217 8 C 2.854640 4.283723 5.119091 4.913498 3.801481 9 C 2.447467 3.754590 4.882620 5.088067 4.279148 10 C 1.397932 2.462862 3.712279 4.208720 3.737207 11 H 2.147038 2.677694 4.041400 4.833408 4.602450 12 C 3.753233 4.922936 6.155495 6.482234 5.708547 13 C 4.881080 6.154919 7.315552 7.469808 6.528212 14 C 5.088127 6.482527 7.470687 7.351449 6.226472 15 C 4.284548 5.713535 6.533250 6.229845 5.020583 16 H 4.932425 6.343840 6.995025 6.479454 5.170990 17 H 6.152059 7.555536 8.512729 8.321862 7.141628 18 H 5.847828 7.055906 8.269972 8.501479 7.596432 19 H 4.070746 5.008481 6.332645 6.879151 6.287822 20 C 3.823694 4.980343 5.169574 4.289668 2.918159 21 O 4.811809 6.013109 6.228092 5.325486 3.967504 22 H 4.149395 5.109867 5.060782 4.005123 2.707920 23 H 3.447612 3.891526 3.407043 2.119370 1.084210 24 H 3.897408 3.391429 2.173293 1.086589 2.129345 25 H 3.424437 2.136063 1.086239 2.176600 3.407151 26 H 2.166932 1.087343 2.139393 3.409721 3.895338 6 7 8 9 10 6 C 0.000000 7 C 1.419690 0.000000 8 C 2.469941 1.420540 0.000000 9 C 2.848626 2.468316 1.445097 0.000000 10 C 2.451843 2.821037 2.456075 1.398181 0.000000 11 H 3.436607 3.909318 3.440042 2.147373 1.088326 12 C 4.278149 3.772655 2.483741 1.429541 2.460833 13 C 5.113172 4.265137 2.845681 2.433933 3.709749 14 C 4.909132 3.755505 2.439803 2.809222 4.207386 15 C 3.801423 2.511724 1.431587 2.460642 3.741627 16 H 4.159518 2.748952 2.172316 3.442325 4.620032 17 H 5.880055 4.636341 3.422123 3.895840 5.294006 18 H 6.174708 5.351504 3.931930 3.422990 4.593277 19 H 4.891290 4.632930 3.459152 2.167602 2.675037 20 C 2.497282 1.487194 2.527765 3.841663 4.307877 21 O 3.555269 2.412140 3.033450 4.444751 5.132078 22 H 2.749583 2.197380 3.405690 4.602557 4.862660 23 H 2.184971 2.764381 4.174726 4.941180 4.626708 24 H 3.426479 4.637490 5.882892 6.151247 5.295193 25 H 3.934938 5.354186 6.180618 5.849751 4.596186 26 H 3.458183 4.634961 4.897674 4.073567 2.677906 11 12 13 14 15 11 H 0.000000 12 C 2.674180 0.000000 13 C 4.037554 1.368256 0.000000 14 C 4.831038 2.414988 1.423085 0.000000 15 C 4.606272 2.813313 2.434834 1.371639 0.000000 16 H 5.560171 3.894960 3.415193 2.130373 1.081872 17 H 5.898580 3.391361 2.172731 1.086672 2.128246 18 H 4.736640 2.135148 1.086430 2.177286 3.409292 19 H 2.426079 1.087341 2.140019 3.410860 3.900586 20 C 5.396070 5.010714 5.212359 4.342008 2.970883 21 O 6.206586 5.420753 5.358514 4.270460 2.968196 22 H 5.928298 5.838650 6.120878 5.287923 3.935027 23 H 5.565807 6.354024 7.006602 6.493464 5.187275 24 H 5.901267 7.554680 8.510979 8.320585 7.143144 25 H 4.741314 7.056747 8.270149 8.502360 7.601435 26 H 2.431024 5.009450 6.333065 6.880364 6.293975 16 17 18 19 20 16 H 0.000000 17 H 2.448468 0.000000 18 H 4.299403 2.494638 0.000000 19 H 4.982256 4.300918 2.476108 0.000000 20 C 2.620153 4.976140 6.270235 5.963745 0.000000 21 O 2.269423 4.687898 6.350544 6.443929 1.218384 22 H 3.561200 5.910409 7.180304 6.739672 1.110359 23 H 5.109074 7.305796 8.091615 7.047853 2.575500 24 H 7.289309 9.258316 9.553670 7.965337 4.916848 25 H 8.079831 9.555308 9.187798 7.123914 6.225278 26 H 7.039939 7.966774 7.123920 4.856363 5.939268 21 22 23 24 25 21 O 0.000000 22 H 2.010951 0.000000 23 H 3.503584 2.116593 0.000000 24 H 5.890038 4.462506 2.431249 0.000000 25 H 7.277741 6.056216 4.288465 2.495244 0.000000 26 H 6.942032 6.130457 4.978714 4.300599 2.476098 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704400 0.4436596 0.3060342 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9924875190 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000173 -0.000502 -0.000058 Rot= 1.000000 -0.000029 -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) = -652.843263155 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028227 0.000015984 0.000023282 2 6 -0.000006906 -0.000006184 -0.000032754 3 6 0.000039236 -0.000011729 -0.000007603 4 6 0.000011845 0.000016513 0.000032138 5 6 -0.000011323 0.000001475 -0.000043474 6 6 -0.000208729 0.003715413 -0.000043242 7 6 -0.000561800 -0.003771281 -0.001278484 8 6 0.000002662 -0.000018445 -0.000002948 9 6 0.000025585 -0.000005061 0.000006228 10 6 0.000003330 0.000000656 -0.000009884 11 1 -0.000004425 -0.000000970 -0.000009042 12 6 -0.000010536 0.000006745 0.000005905 13 6 0.000000382 0.000001806 -0.000009430 14 6 0.000009382 0.000002006 0.000007679 15 6 -0.000026362 -0.000004109 0.000003364 16 1 0.000016252 -0.000000973 -0.000003013 17 1 -0.000002433 -0.000001247 -0.000001239 18 1 -0.000001610 -0.000002791 -0.000000935 19 1 -0.000002750 -0.000001343 -0.000004651 20 6 0.002565194 -0.003368915 0.004076665 21 8 -0.001814589 0.003423680 -0.002733129 22 1 0.000006384 0.000010801 0.000021656 23 1 0.000003091 -0.000000862 -0.000004935 24 1 0.000000288 -0.000005236 -0.000004527 25 1 -0.000010695 0.000004691 0.000004245 26 1 0.000006754 -0.000000624 0.000008128 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076665 RMS 0.001056527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005072307 RMS 0.000564029 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 24 out of 61 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= -8.04D-07 DEPred=-9.90D-07 R= 8.12D-01 Trust test= 8.12D-01 RLast= 7.07D-03 DXMaxT set to 6.41D-01 ITU= 0 1 0 Eigenvalues --- 0.01068 0.01456 0.01558 0.01710 0.01781 Eigenvalues --- 0.01860 0.01913 0.01970 0.01993 0.02062 Eigenvalues --- 0.02097 0.02112 0.02156 0.02178 0.02214 Eigenvalues --- 0.02223 0.02277 0.02413 0.02487 0.02574 Eigenvalues --- 0.02793 0.04748 0.13660 0.13884 0.14547 Eigenvalues --- 0.15152 0.15370 0.15874 0.15915 0.15998 Eigenvalues --- 0.16015 0.16151 0.18913 0.21009 0.21179 Eigenvalues --- 0.21750 0.22085 0.22429 0.22852 0.23695 Eigenvalues --- 0.24181 0.24889 0.27952 0.29799 0.31472 Eigenvalues --- 0.33044 0.34999 0.35126 0.35137 0.35181 Eigenvalues --- 0.35187 0.35226 0.35269 0.35556 0.35921 Eigenvalues --- 0.36800 0.36936 0.39027 0.39101 0.40589 Eigenvalues --- 0.40781 0.41450 0.43857 0.45495 0.47264 Eigenvalues --- 0.48790 0.49221 0.49713 0.50972 0.55089 Eigenvalues --- 0.855761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.60185062D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82088 0.17912 Iteration 1 RMS(Cart)= 0.00022503 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70100 -0.00001 0.00001 -0.00004 -0.00003 2.70096 R2 2.72896 -0.00000 -0.00002 0.00003 0.00002 2.72898 R3 2.64171 0.00002 0.00002 0.00000 0.00002 2.64173 R4 2.58627 0.00003 0.00001 0.00004 0.00005 2.58632 R5 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R6 2.68861 -0.00001 0.00003 -0.00005 -0.00002 2.68859 R7 2.05269 0.00000 -0.00000 0.00002 0.00001 2.05271 R8 2.59215 0.00001 -0.00004 0.00006 0.00002 2.59217 R9 2.05336 -0.00000 0.00001 -0.00001 -0.00001 2.05335 R10 2.70733 -0.00002 0.00005 -0.00007 -0.00002 2.70731 R11 2.04886 0.00000 -0.00003 0.00003 -0.00000 2.04886 R12 2.68283 -0.00007 -0.00005 -0.00005 -0.00010 2.68273 R13 2.68443 -0.00002 -0.00003 -0.00001 -0.00004 2.68439 R14 2.81039 -0.00002 -0.00004 0.00003 -0.00001 2.81038 R15 2.73084 -0.00001 -0.00001 -0.00002 -0.00003 2.73081 R16 2.70531 -0.00000 -0.00004 0.00003 -0.00001 2.70529 R17 2.64218 0.00001 0.00001 -0.00000 0.00001 2.64219 R18 2.70144 0.00002 0.00002 0.00002 0.00004 2.70148 R19 2.05664 -0.00000 0.00000 -0.00001 -0.00000 2.05664 R20 2.58563 0.00001 -0.00000 0.00002 0.00002 2.58565 R21 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R22 2.68924 -0.00000 0.00003 -0.00003 -0.00000 2.68924 R23 2.05305 0.00000 0.00000 0.00000 0.00001 2.05306 R24 2.59202 -0.00001 -0.00001 -0.00001 -0.00002 2.59200 R25 2.05351 0.00000 -0.00000 0.00000 0.00000 2.05351 R26 2.04444 0.00002 0.00003 0.00000 0.00004 2.04448 R27 2.30241 -0.00006 -0.00003 -0.00003 -0.00006 2.30235 R28 2.09827 0.00002 0.00008 -0.00005 0.00003 2.09831 A1 2.08723 -0.00003 -0.00006 -0.00006 -0.00012 2.08712 A2 2.11489 0.00005 0.00004 0.00015 0.00019 2.11507 A3 2.08104 -0.00002 0.00002 -0.00009 -0.00007 2.08097 A4 2.11218 0.00001 -0.00001 0.00004 0.00004 2.11222 A5 2.06354 0.00001 0.00001 0.00007 0.00008 2.06362 A6 2.10744 -0.00001 -0.00000 -0.00011 -0.00011 2.10733 A7 2.08980 0.00001 0.00004 0.00002 0.00007 2.08987 A8 2.10342 -0.00002 0.00001 -0.00012 -0.00011 2.10331 A9 2.08992 0.00001 -0.00005 0.00010 0.00005 2.08997 A10 2.11184 -0.00002 -0.00002 -0.00008 -0.00009 2.11174 A11 2.08410 0.00001 -0.00005 0.00010 0.00005 2.08415 A12 2.08720 0.00001 0.00006 -0.00002 0.00004 2.08724 A13 2.11715 -0.00000 -0.00005 0.00006 0.00001 2.11716 A14 2.07410 0.00000 0.00008 -0.00008 -0.00000 2.07410 A15 2.09171 -0.00000 -0.00003 0.00003 -0.00000 2.09171 A16 2.04797 0.00004 0.00009 0.00001 0.00010 2.04808 A17 2.08165 0.00001 -0.00006 0.00009 0.00003 2.08168 A18 2.15341 -0.00005 -0.00003 -0.00010 -0.00013 2.15328 A19 2.10889 0.00005 0.00006 -0.00002 0.00004 2.10894 A20 2.06667 -0.00005 -0.00022 0.00009 -0.00013 2.06654 A21 2.10737 0.00003 0.00015 -0.00008 0.00007 2.10744 A22 2.07580 -0.00002 -0.00000 -0.00005 -0.00005 2.07574 A23 2.15445 0.00001 -0.00005 0.00006 0.00001 2.15446 A24 2.05253 0.00001 0.00005 -0.00001 0.00004 2.05257 A25 2.08544 0.00000 -0.00005 0.00007 0.00002 2.08546 A26 2.08638 -0.00001 -0.00002 -0.00002 -0.00004 2.08634 A27 2.11136 0.00000 0.00007 -0.00005 0.00001 2.11137 A28 2.13215 0.00000 0.00002 -0.00001 0.00001 2.13217 A29 2.07541 0.00001 0.00001 0.00005 0.00006 2.07547 A30 2.07559 -0.00001 -0.00002 -0.00005 -0.00007 2.07552 A31 2.10991 -0.00000 -0.00003 0.00002 -0.00000 2.10991 A32 2.06427 0.00001 0.00003 0.00002 0.00005 2.06432 A33 2.10900 -0.00000 -0.00000 -0.00004 -0.00005 2.10896 A34 2.09076 -0.00000 0.00003 -0.00002 0.00001 2.09077 A35 2.10214 0.00000 -0.00000 0.00000 -0.00000 2.10214 A36 2.09029 -0.00000 -0.00002 0.00001 -0.00001 2.09028 A37 2.11519 -0.00000 -0.00002 0.00001 -0.00001 2.11518 A38 2.08260 -0.00000 -0.00001 -0.00001 -0.00002 2.08258 A39 2.08538 0.00000 0.00003 0.00000 0.00004 2.08541 A40 2.11159 0.00000 -0.00001 0.00001 -0.00000 2.11159 A41 2.07596 -0.00001 0.00001 -0.00007 -0.00006 2.07590 A42 2.09545 0.00000 0.00000 0.00006 0.00006 2.09551 A43 2.19643 -0.00000 -0.00004 -0.00015 -0.00019 2.19624 A44 2.00315 0.00004 -0.00010 0.00015 0.00004 2.00319 A45 2.08322 0.00007 0.00014 0.00000 0.00014 2.08336 D1 -0.00425 0.00004 0.00004 0.00009 0.00013 -0.00411 D2 -3.13943 -0.00000 0.00007 0.00003 0.00011 -3.13932 D3 3.12964 0.00012 -0.00014 0.00010 -0.00004 3.12960 D4 -0.00554 0.00008 -0.00011 0.00005 -0.00006 -0.00561 D5 0.01819 -0.00006 -0.00008 -0.00009 -0.00018 0.01801 D6 -3.14136 -0.00013 -0.00018 0.00012 -0.00006 -3.14142 D7 -3.11585 -0.00014 0.00010 -0.00011 -0.00001 -3.11586 D8 0.00778 -0.00021 -0.00001 0.00011 0.00011 0.00789 D9 -3.11689 -0.00024 0.00023 0.00002 0.00024 -3.11665 D10 0.01595 -0.00004 0.00018 -0.00003 0.00014 0.01609 D11 0.01702 -0.00016 0.00004 0.00003 0.00007 0.01709 D12 -3.13333 0.00004 -0.00001 -0.00002 -0.00003 -3.13335 D13 -0.00789 0.00001 0.00005 -0.00003 0.00002 -0.00787 D14 -3.13964 -0.00002 0.00004 -0.00014 -0.00010 -3.13974 D15 3.12713 0.00005 0.00002 0.00003 0.00005 3.12718 D16 -0.00462 0.00002 0.00001 -0.00008 -0.00007 -0.00468 D17 0.00551 -0.00003 -0.00011 -0.00003 -0.00013 0.00538 D18 -3.12597 -0.00001 -0.00001 0.00007 0.00006 -3.12591 D19 3.13734 -0.00001 -0.00010 0.00008 -0.00002 3.13732 D20 0.00586 0.00002 0.00000 0.00017 0.00017 0.00603 D21 0.00936 0.00001 0.00006 0.00002 0.00008 0.00944 D22 -3.10955 0.00005 0.00006 0.00007 0.00013 -3.10942 D23 3.14082 -0.00002 -0.00004 -0.00007 -0.00011 3.14071 D24 0.02191 0.00002 -0.00004 -0.00002 -0.00006 0.02185 D25 -0.02086 0.00004 0.00003 0.00004 0.00007 -0.02079 D26 3.13950 0.00011 0.00014 -0.00019 -0.00005 3.13944 D27 3.09783 -0.00000 0.00003 -0.00001 0.00002 3.09784 D28 -0.02501 0.00007 0.00014 -0.00024 -0.00010 -0.02511 D29 -0.04662 0.00059 -0.00015 -0.00018 -0.00033 -0.04695 D30 3.11921 -0.00071 0.00027 0.00005 0.00032 3.11953 D31 3.07586 0.00051 -0.00026 0.00005 -0.00020 3.07566 D32 -0.04149 -0.00079 0.00017 0.00028 0.00045 -0.04104 D33 0.06003 -0.00059 0.00026 0.00010 0.00037 0.06040 D34 -3.11274 -0.00051 0.00011 0.00019 0.00031 -3.11244 D35 -3.10637 0.00074 -0.00018 -0.00013 -0.00030 -3.10667 D36 0.00404 0.00082 -0.00032 -0.00004 -0.00036 0.00368 D37 2.40855 0.00507 0.00000 0.00000 0.00000 2.40856 D38 -0.70263 0.00066 0.00012 -0.00011 0.00000 -0.70262 D39 -0.70882 0.00377 0.00042 0.00023 0.00065 -0.70817 D40 2.46319 -0.00064 0.00054 0.00011 0.00065 2.46384 D41 -0.03502 0.00022 -0.00022 0.00003 -0.00018 -0.03520 D42 3.11009 0.00013 -0.00024 0.00010 -0.00014 3.10994 D43 3.13594 0.00014 -0.00008 -0.00005 -0.00013 3.13581 D44 -0.00215 0.00005 -0.00010 0.00001 -0.00009 -0.00224 D45 -3.10890 -0.00011 0.00015 -0.00005 0.00011 -3.10880 D46 0.05361 -0.00007 0.00012 0.00000 0.00012 0.05373 D47 0.00190 -0.00004 0.00000 0.00004 0.00005 0.00194 D48 -3.11878 0.00000 -0.00003 0.00009 0.00006 -3.11871 D49 -0.00331 0.00016 0.00007 -0.00010 -0.00003 -0.00334 D50 -3.13615 -0.00004 0.00012 -0.00005 0.00007 -3.13608 D51 3.13472 0.00025 0.00009 -0.00017 -0.00007 3.13465 D52 0.00189 0.00005 0.00014 -0.00012 0.00002 0.00191 D53 0.00163 -0.00003 0.00012 -0.00003 0.00008 0.00171 D54 -3.13966 0.00001 0.00008 -0.00008 0.00001 -3.13965 D55 -3.13640 -0.00012 0.00009 0.00003 0.00012 -3.13628 D56 0.00549 -0.00008 0.00006 -0.00001 0.00005 0.00554 D57 -0.00075 -0.00001 -0.00003 0.00000 -0.00003 -0.00077 D58 3.14051 0.00001 -0.00006 -0.00002 -0.00008 3.14043 D59 3.14053 -0.00005 0.00000 0.00004 0.00005 3.14058 D60 -0.00139 -0.00003 -0.00003 0.00002 -0.00000 -0.00140 D61 0.00046 0.00003 -0.00007 0.00005 -0.00002 0.00044 D62 3.13755 0.00001 0.00002 -0.00009 -0.00007 3.13747 D63 -3.14080 0.00001 -0.00004 0.00007 0.00003 -3.14077 D64 -0.00372 -0.00001 0.00005 -0.00007 -0.00002 -0.00374 D65 -0.00107 -0.00000 0.00008 -0.00008 0.00001 -0.00107 D66 3.11937 -0.00005 0.00011 -0.00013 -0.00001 3.11936 D67 -3.13815 0.00002 -0.00001 0.00007 0.00006 -3.13809 D68 -0.01771 -0.00002 0.00003 0.00002 0.00004 -0.01766 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-6.362813D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4441 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3979 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3686 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4228 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3717 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4327 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0842 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4197 -DE/DX = -0.0001 ! ! R13 R(7,8) 1.4205 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4872 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4316 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3982 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4295 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4231 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3716 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0819 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2184 -DE/DX = -0.0001 ! ! R28 R(20,22) 1.1104 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5897 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.174 -DE/DX = 0.0001 ! ! A3 A(6,1,10) 119.2348 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.019 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2323 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7477 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7369 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5171 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.7436 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9994 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4103 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.5877 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.3037 -DE/DX = 0.0 ! ! A14 A(4,5,23) 118.8374 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.8462 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.3401 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2699 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.3815 -DE/DX = -0.0001 ! ! A19 A(6,7,8) 120.8306 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.4112 -DE/DX = -0.0001 ! ! A21 A(8,7,20) 120.7434 -DE/DX = 0.0 ! ! A22 A(7,8,9) 118.9345 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.4411 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.6015 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.4869 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.5407 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.972 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.1635 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9121 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9225 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8891 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2739 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8369 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.7917 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.4436 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.7647 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.1917 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3243 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.4834 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9851 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.9435 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.0605 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.846 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.772 -DE/DX = 0.0 ! ! A45 A(21,20,22) 119.3596 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.2433 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.8761 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.3152 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.3176 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 1.042 -DE/DX = -0.0001 ! ! D6 D(2,1,6,7) -179.9869 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) -178.5251 -DE/DX = -0.0001 ! ! D8 D(10,1,6,7) 0.446 -DE/DX = -0.0002 ! ! D9 D(2,1,10,9) -178.5848 -DE/DX = -0.0002 ! ! D10 D(2,1,10,11) 0.9136 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.9753 -DE/DX = -0.0002 ! ! D12 D(6,1,10,11) -179.5264 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.4522 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.888 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.1713 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.2645 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.316 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.1046 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.7561 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.3355 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.5361 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.1642 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.9557 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.2553 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -1.1951 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8798 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) 177.4923 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.4328 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -2.6714 -DE/DX = 0.0006 ! ! D30 D(1,6,7,20) 178.7175 -DE/DX = -0.0007 ! ! D31 D(5,6,7,8) 176.234 -DE/DX = 0.0005 ! ! D32 D(5,6,7,20) -2.377 -DE/DX = -0.0008 ! ! D33 D(6,7,8,9) 3.4394 -DE/DX = -0.0006 ! ! D34 D(6,7,8,15) -178.347 -DE/DX = -0.0005 ! ! D35 D(20,7,8,9) -177.9819 -DE/DX = 0.0007 ! ! D36 D(20,7,8,15) 0.2316 -DE/DX = 0.0008 ! ! D37 D(6,7,20,21) 138.0 -DE/DX = 0.0051 ! ! D38 D(6,7,20,22) -40.2575 -DE/DX = 0.0007 ! ! D39 D(8,7,20,21) -40.6123 -DE/DX = 0.0038 ! ! D40 D(8,7,20,22) 141.1302 -DE/DX = -0.0006 ! ! D41 D(7,8,9,10) -2.0062 -DE/DX = 0.0002 ! ! D42 D(7,8,9,12) 178.1948 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) 179.6759 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) -0.123 -DE/DX = 0.0001 ! ! D45 D(7,8,15,14) -178.127 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) 3.0715 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) 0.1088 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.6928 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.1897 -DE/DX = 0.0002 ! ! D50 D(8,9,10,11) -179.688 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.6063 -DE/DX = 0.0002 ! ! D52 D(12,9,10,11) 0.108 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.0932 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.8894 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.7027 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.3147 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) -0.0427 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9382 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.9394 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.0797 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0264 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.7681 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9546 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.2129 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0614 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.7268 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.8028 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.0145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00881521 RMS(Int)= 0.00575945 Iteration 2 RMS(Cart)= 0.00018896 RMS(Int)= 0.00575604 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00575604 Iteration 1 RMS(Cart)= 0.00375681 RMS(Int)= 0.00245247 Iteration 2 RMS(Cart)= 0.00160166 RMS(Int)= 0.00273587 Iteration 3 RMS(Cart)= 0.00068269 RMS(Int)= 0.00300093 Iteration 4 RMS(Cart)= 0.00029098 RMS(Int)= 0.00313306 Iteration 5 RMS(Cart)= 0.00012402 RMS(Int)= 0.00319233 Iteration 6 RMS(Cart)= 0.00005286 RMS(Int)= 0.00321809 Iteration 7 RMS(Cart)= 0.00002253 RMS(Int)= 0.00322916 Iteration 8 RMS(Cart)= 0.00000960 RMS(Int)= 0.00323390 Iteration 9 RMS(Cart)= 0.00000409 RMS(Int)= 0.00323592 Iteration 10 RMS(Cart)= 0.00000174 RMS(Int)= 0.00323678 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00323715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020456 0.035811 -0.001136 2 6 0 0.001813 0.054697 1.427861 3 6 0 1.185007 0.098873 2.114327 4 6 0 2.415227 0.117039 1.399905 5 6 0 2.435999 0.096610 0.028501 6 6 0 1.223459 0.068003 -0.734011 7 6 0 1.193975 0.045853 -2.153206 8 6 0 -0.037633 -0.049538 -2.854639 9 6 0 -1.271440 -0.063574 -2.102419 10 6 0 -1.226540 -0.020731 -0.705643 11 1 0 -2.161233 -0.036127 -0.148359 12 6 0 -2.519627 -0.123225 -2.796781 13 6 0 -2.561625 -0.168357 -4.163641 14 6 0 -1.349501 -0.154842 -4.909084 15 6 0 -0.130735 -0.098309 -4.282371 16 1 0 0.779987 -0.110613 -4.866259 17 1 0 -1.391607 -0.194705 -5.994210 18 1 0 -3.514277 -0.214365 -4.683906 19 1 0 -3.435349 -0.130802 -2.210517 20 6 0 2.483776 0.127720 -2.889039 21 8 0 2.749705 -0.450352 -3.928343 22 1 0 3.224747 0.829745 -2.451930 23 1 0 3.393547 0.080030 -0.479770 24 1 0 3.351785 0.137412 1.950459 25 1 0 1.192285 0.111486 3.200477 26 1 0 -0.947405 0.027682 1.957547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429295 0.000000 3 C 2.435631 1.368624 0.000000 4 C 2.811061 2.414381 1.422734 0.000000 5 C 2.457386 2.808064 2.432212 1.371713 0.000000 6 C 1.444115 2.483201 2.848764 2.444650 1.432653 7 C 2.471102 3.774303 4.267871 3.757808 2.510985 8 C 2.854831 4.283950 5.119326 4.913799 3.801673 9 C 2.447494 3.754735 4.882772 5.088262 4.279204 10 C 1.397915 2.463002 3.712424 4.208893 3.737235 11 H 2.147039 2.677963 4.041694 4.833691 4.602547 12 C 3.753236 4.923100 6.155697 6.482490 5.708658 13 C 4.881155 6.155150 7.315842 7.470177 6.528439 14 C 5.088287 6.482811 7.471037 7.351901 6.226796 15 C 4.284755 5.713820 6.533590 6.230294 5.020930 16 H 4.932704 6.344196 6.995463 6.480019 5.171460 17 H 6.152246 7.555856 8.513136 8.322385 7.142022 18 H 5.847881 7.056131 8.270269 8.501859 7.596662 19 H 4.070703 5.008622 6.332828 6.879376 6.287897 20 C 3.823560 4.980070 5.169265 4.289505 2.918097 21 O 4.830435 6.041101 6.266082 5.368802 4.006769 22 H 4.143436 5.103017 5.054247 3.999988 2.704099 23 H 3.447675 3.891472 3.406955 2.119352 1.084211 24 H 3.897570 3.391498 2.173307 1.086584 2.129378 25 H 3.424440 2.136028 1.086248 2.176621 3.407121 26 H 2.166966 1.087342 2.139352 3.409728 3.895303 6 7 8 9 10 6 C 0.000000 7 C 1.419674 0.000000 8 C 2.470068 1.420551 0.000000 9 C 2.848574 2.468364 1.445100 0.000000 10 C 2.451769 2.821128 2.456118 1.398154 0.000000 11 H 3.436564 3.909418 3.440031 2.147285 1.088326 12 C 4.278116 3.772746 2.483761 1.429569 2.460780 13 C 5.113227 4.265239 2.845723 2.433967 3.709717 14 C 4.909279 3.755584 2.439842 2.809234 4.207377 15 C 3.801626 2.511769 1.431595 2.460612 3.741630 16 H 4.159813 2.748913 2.172290 3.442293 4.620060 17 H 5.880245 4.636422 3.422166 3.895853 5.294001 18 H 6.174751 5.351616 3.931977 3.423030 4.593236 19 H 4.891226 4.633048 3.459187 2.167650 2.674995 20 C 2.497220 1.487192 2.527866 3.841486 4.307633 21 O 3.577971 2.411976 3.013759 4.433194 5.136233 22 H 2.745296 2.197217 3.402711 4.597377 4.856623 23 H 2.184964 2.763997 4.174900 4.941227 4.626703 24 H 3.426510 4.637305 5.883203 6.151457 5.295370 25 H 3.934852 5.354085 6.180863 5.849897 4.596300 26 H 3.458144 4.635097 4.898039 4.073899 2.678217 11 12 13 14 15 11 H 0.000000 12 C 2.673980 0.000000 13 C 4.037362 1.368250 0.000000 14 C 4.830891 2.414957 1.423064 0.000000 15 C 4.606175 2.813255 2.434795 1.371626 0.000000 16 H 5.560117 3.894913 3.415168 2.130378 1.081892 17 H 5.898427 3.391325 2.172697 1.086673 2.128258 18 H 4.736421 2.135153 1.086434 2.177270 3.409261 19 H 2.425867 1.087341 2.139977 3.410807 3.900528 20 C 5.395765 5.010541 5.212326 4.342170 2.971217 21 O 6.211053 5.399380 5.324013 4.225242 2.923389 22 H 5.921567 5.833087 6.116230 5.284957 3.933327 23 H 5.565870 6.354170 7.006902 6.493882 5.187692 24 H 5.901569 7.554978 8.511412 8.321108 7.143647 25 H 4.741579 7.056946 8.270453 8.502740 7.601803 26 H 2.431520 5.009819 6.333490 6.880816 6.294395 16 17 18 19 20 16 H 0.000000 17 H 2.448503 0.000000 18 H 4.299387 2.494596 0.000000 19 H 4.982212 4.300849 2.476059 0.000000 20 C 2.620897 4.976408 6.270185 5.963495 0.000000 21 O 2.207917 4.635043 6.313798 6.427125 1.218622 22 H 3.562318 5.908297 7.175398 6.733336 1.110379 23 H 5.109631 7.306315 8.091939 7.047962 2.575759 24 H 7.289946 9.258933 9.554128 7.965604 4.916734 25 H 8.080318 9.555758 9.188112 7.124083 6.224983 26 H 7.040408 7.967259 7.124347 4.856721 5.939058 21 22 23 24 25 21 O 0.000000 22 H 2.010998 0.000000 23 H 3.548027 2.116597 0.000000 24 H 5.938711 4.458306 2.431265 0.000000 25 H 7.318558 6.049504 4.288445 2.495326 0.000000 26 H 6.967126 6.123205 4.978666 4.300595 2.475918 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9725552 0.4433710 0.3057647 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1333043923 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001983 -0.007836 -0.002756 Rot= 0.999998 -0.001207 -0.000557 -0.001632 Ang= -0.24 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) = -652.843832094 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285509 0.000124450 0.000216055 2 6 -0.000080582 0.000009421 -0.000018808 3 6 0.000031358 0.000007277 0.000027021 4 6 -0.000076923 -0.000004801 0.000050226 5 6 -0.000101637 -0.000282449 -0.000078615 6 6 -0.000502512 0.003020403 0.000345368 7 6 0.001768155 -0.003941940 0.000154941 8 6 -0.000069145 -0.000498698 -0.000645953 9 6 0.000037445 0.000103040 -0.000089240 10 6 0.000002057 0.000133935 -0.000031570 11 1 -0.000007247 -0.000084084 0.000010398 12 6 -0.000006089 0.000007907 0.000089452 13 6 -0.000019596 -0.000044385 -0.000138934 14 6 -0.000362720 -0.000000153 0.000289045 15 6 -0.000102187 -0.000222122 -0.000419619 16 1 -0.000340257 0.000036947 0.000262924 17 1 0.000005020 0.000067145 -0.000006890 18 1 -0.000030644 -0.000009029 0.000021725 19 1 0.000001783 0.000001001 0.000010184 20 6 -0.002244039 0.003275727 -0.001245954 21 8 0.000645903 0.000807747 -0.000597551 22 1 0.001204058 -0.002557183 0.001795506 23 1 -0.000038644 0.000024233 -0.000020911 24 1 0.000001721 0.000027201 0.000002664 25 1 -0.000004154 0.000000179 -0.000003387 26 1 0.000003368 -0.000001771 0.000021925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003941940 RMS 0.000875543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003695271 RMS 0.000513377 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01065 0.01456 0.01559 0.01709 0.01781 Eigenvalues --- 0.01860 0.01913 0.01970 0.01993 0.02062 Eigenvalues --- 0.02097 0.02112 0.02156 0.02178 0.02214 Eigenvalues --- 0.02223 0.02278 0.02413 0.02488 0.02574 Eigenvalues --- 0.02793 0.04745 0.13659 0.13884 0.14548 Eigenvalues --- 0.15152 0.15371 0.15875 0.15915 0.15998 Eigenvalues --- 0.16015 0.16150 0.18913 0.21010 0.21178 Eigenvalues --- 0.21750 0.22084 0.22428 0.22851 0.23694 Eigenvalues --- 0.24181 0.24891 0.27951 0.29803 0.31471 Eigenvalues --- 0.33042 0.34999 0.35126 0.35137 0.35181 Eigenvalues --- 0.35187 0.35226 0.35268 0.35557 0.35921 Eigenvalues --- 0.36802 0.36936 0.39027 0.39101 0.40589 Eigenvalues --- 0.40780 0.41450 0.43859 0.45495 0.47264 Eigenvalues --- 0.48790 0.49221 0.49713 0.50971 0.55085 Eigenvalues --- 0.855761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.54753784D-04 EMin= 1.06496384D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01371723 RMS(Int)= 0.00050104 Iteration 2 RMS(Cart)= 0.00047786 RMS(Int)= 0.00012697 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012697 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70098 -0.00000 0.00000 0.00006 0.00006 2.70103 R2 2.72898 -0.00025 0.00000 -0.00000 -0.00000 2.72898 R3 2.64168 -0.00024 0.00000 -0.00036 -0.00036 2.64132 R4 2.58633 -0.00007 0.00000 -0.00045 -0.00045 2.58588 R5 2.05478 0.00001 0.00000 -0.00002 -0.00002 2.05476 R6 2.68858 -0.00008 0.00000 -0.00058 -0.00057 2.68800 R7 2.05271 -0.00000 0.00000 -0.00010 -0.00010 2.05262 R8 2.59216 0.00008 0.00000 0.00031 0.00031 2.59247 R9 2.05335 0.00000 0.00000 0.00007 0.00007 2.05342 R10 2.70732 -0.00011 0.00000 0.00045 0.00045 2.70777 R11 2.04886 -0.00002 0.00000 -0.00089 -0.00089 2.04797 R12 2.68280 0.00058 0.00000 0.00406 0.00406 2.68686 R13 2.68445 0.00136 0.00000 0.00336 0.00336 2.68782 R14 2.81039 -0.00023 0.00000 -0.00402 -0.00402 2.80637 R15 2.73084 0.00043 0.00000 0.00013 0.00013 2.73097 R16 2.70532 0.00025 0.00000 -0.00016 -0.00016 2.70516 R17 2.64213 -0.00002 0.00000 -0.00040 -0.00040 2.64173 R18 2.70149 -0.00003 0.00000 -0.00030 -0.00030 2.70120 R19 2.05664 0.00001 0.00000 0.00007 0.00007 2.05671 R20 2.58562 -0.00020 0.00000 -0.00012 -0.00012 2.58550 R21 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R22 2.68920 -0.00024 0.00000 -0.00068 -0.00068 2.68852 R23 2.05306 0.00002 0.00000 -0.00002 -0.00002 2.05304 R24 2.59200 0.00027 0.00000 0.00078 0.00078 2.59278 R25 2.05352 0.00000 0.00000 0.00008 0.00008 2.05359 R26 2.04448 -0.00043 0.00000 -0.00098 -0.00098 2.04350 R27 2.30286 0.00027 0.00000 0.00150 0.00150 2.30437 R28 2.09831 -0.00011 0.00000 -0.00159 -0.00159 2.09673 A1 2.08710 0.00023 0.00000 0.00263 0.00263 2.08973 A2 2.11512 -0.00008 0.00000 -0.00308 -0.00308 2.11205 A3 2.08095 -0.00015 0.00000 0.00044 0.00044 2.08138 A4 2.11223 -0.00005 0.00000 -0.00017 -0.00017 2.11206 A5 2.06361 0.00005 0.00000 -0.00055 -0.00055 2.06306 A6 2.10733 0.00000 0.00000 0.00071 0.00071 2.10804 A7 2.08988 -0.00010 0.00000 -0.00163 -0.00163 2.08825 A8 2.10330 0.00005 0.00000 0.00114 0.00114 2.10445 A9 2.08997 0.00006 0.00000 0.00047 0.00047 2.09044 A10 2.11173 0.00003 0.00000 0.00137 0.00137 2.11310 A11 2.08416 -0.00001 0.00000 -0.00037 -0.00037 2.08379 A12 2.08725 -0.00001 0.00000 -0.00100 -0.00100 2.08625 A13 2.11718 0.00010 0.00000 0.00095 0.00095 2.11813 A14 2.07406 -0.00001 0.00000 -0.00258 -0.00258 2.07148 A15 2.09171 -0.00008 0.00000 0.00162 0.00162 2.09332 A16 2.04808 -0.00020 0.00000 -0.00325 -0.00325 2.04483 A17 2.08183 0.00048 0.00000 0.00004 0.00003 2.08186 A18 2.15310 -0.00027 0.00000 0.00317 0.00317 2.15627 A19 2.10908 -0.00036 0.00000 -0.00200 -0.00202 2.10706 A20 2.06660 -0.00105 0.00000 -0.00144 -0.00144 2.06516 A21 2.10750 0.00140 0.00000 0.00346 0.00345 2.11095 A22 2.07585 -0.00053 0.00000 0.00031 0.00031 2.07615 A23 2.15450 0.00113 0.00000 0.00166 0.00166 2.15616 A24 2.05248 -0.00059 0.00000 -0.00200 -0.00200 2.05048 A25 2.08553 0.00036 0.00000 0.00026 0.00026 2.08579 A26 2.08637 0.00034 0.00000 0.00198 0.00198 2.08835 A27 2.11128 -0.00070 0.00000 -0.00224 -0.00224 2.10905 A28 2.13225 0.00022 0.00000 0.00063 0.00063 2.13288 A29 2.07544 -0.00011 0.00000 -0.00056 -0.00056 2.07487 A30 2.07549 -0.00011 0.00000 -0.00009 -0.00009 2.07540 A31 2.10994 0.00009 0.00000 -0.00024 -0.00025 2.10969 A32 2.06431 -0.00005 0.00000 -0.00027 -0.00027 2.06404 A33 2.10894 -0.00003 0.00000 0.00051 0.00051 2.10946 A34 2.09075 -0.00018 0.00000 -0.00123 -0.00123 2.08952 A35 2.10215 0.00005 0.00000 0.00051 0.00051 2.10266 A36 2.09029 0.00012 0.00000 0.00071 0.00071 2.09100 A37 2.11518 0.00023 0.00000 0.00130 0.00130 2.11649 A38 2.08258 -0.00011 0.00000 -0.00021 -0.00021 2.08237 A39 2.08541 -0.00012 0.00000 -0.00109 -0.00109 2.08433 A40 2.11165 0.00011 0.00000 0.00019 0.00019 2.11184 A41 2.07588 -0.00010 0.00000 -0.00144 -0.00144 2.07444 A42 2.09545 -0.00002 0.00000 0.00126 0.00126 2.09671 A43 2.19582 0.00141 0.00000 0.00884 0.00797 2.20379 A44 2.00289 -0.00057 0.00000 -0.00148 -0.00235 2.00054 A45 2.08291 -0.00071 0.00000 -0.00332 -0.00419 2.07872 D1 -0.00342 0.00002 0.00000 -0.00310 -0.00310 -0.00652 D2 -3.13943 -0.00001 0.00000 -0.00156 -0.00156 -3.14099 D3 3.13202 0.00005 0.00000 -0.00472 -0.00472 3.12730 D4 -0.00399 0.00003 0.00000 -0.00318 -0.00318 -0.00717 D5 0.01691 -0.00000 0.00000 0.00559 0.00558 0.02249 D6 3.13905 -0.00007 0.00000 0.00298 0.00298 -3.14115 D7 -3.11866 -0.00004 0.00000 0.00719 0.00718 -3.11147 D8 0.00349 -0.00010 0.00000 0.00458 0.00459 0.00808 D9 -3.12178 -0.00012 0.00000 0.00456 0.00456 -3.11722 D10 0.01523 -0.00006 0.00000 0.00041 0.00040 0.01563 D11 0.01368 -0.00008 0.00000 0.00295 0.00296 0.01664 D12 -3.13249 -0.00002 0.00000 -0.00120 -0.00120 -3.13369 D13 -0.00773 -0.00001 0.00000 -0.00095 -0.00095 -0.00869 D14 -3.14004 -0.00002 0.00000 0.00087 0.00087 -3.13917 D15 3.12814 0.00001 0.00000 -0.00253 -0.00254 3.12560 D16 -0.00417 0.00001 0.00000 -0.00072 -0.00072 -0.00488 D17 0.00484 -0.00001 0.00000 0.00237 0.00237 0.00721 D18 -3.12603 -0.00001 0.00000 0.00224 0.00224 -3.12379 D19 3.13722 -0.00001 0.00000 0.00057 0.00057 3.13779 D20 0.00635 -0.00000 0.00000 0.00044 0.00044 0.00678 D21 0.00953 0.00003 0.00000 0.00039 0.00039 0.00992 D22 -3.10849 0.00001 0.00000 0.00083 0.00083 -3.10766 D23 3.14038 0.00002 0.00000 0.00052 0.00052 3.14091 D24 0.02236 0.00001 0.00000 0.00097 0.00097 0.02333 D25 -0.02006 -0.00001 0.00000 -0.00428 -0.00427 -0.02434 D26 -3.14135 0.00004 0.00000 -0.00152 -0.00151 3.14033 D27 3.09772 0.00000 0.00000 -0.00478 -0.00478 3.09294 D28 -0.02356 0.00006 0.00000 -0.00202 -0.00202 -0.02558 D29 -0.03464 0.00032 0.00000 -0.01020 -0.01019 -0.04483 D30 3.10482 -0.00066 0.00000 -0.00285 -0.00286 3.10196 D31 3.08627 0.00025 0.00000 -0.01305 -0.01304 3.07323 D32 -0.05746 -0.00073 0.00000 -0.00570 -0.00571 -0.06317 D33 0.04806 -0.00035 0.00000 0.00834 0.00834 0.05640 D34 -3.12315 -0.00033 0.00000 0.00723 0.00723 -3.11592 D35 -3.09134 0.00066 0.00000 0.00083 0.00082 -3.09052 D36 0.02063 0.00067 0.00000 -0.00028 -0.00029 0.02034 D37 2.51327 0.00114 0.00000 0.00000 0.00000 2.51327 D38 -0.68912 0.00370 0.00000 0.07844 0.07843 -0.61069 D39 -0.63046 0.00016 0.00000 0.00733 0.00734 -0.62311 D40 2.45034 0.00272 0.00000 0.08577 0.08577 2.53611 D41 -0.03071 0.00014 0.00000 -0.00089 -0.00090 -0.03161 D42 3.11264 0.00009 0.00000 -0.00076 -0.00076 3.11188 D43 3.13877 0.00009 0.00000 0.00009 0.00008 3.13885 D44 -0.00106 0.00005 0.00000 0.00022 0.00022 -0.00084 D45 -3.11119 -0.00003 0.00000 0.00101 0.00102 -3.11017 D46 0.05220 -0.00005 0.00000 0.00060 0.00060 0.05280 D47 0.00115 -0.00002 0.00000 -0.00004 -0.00004 0.00111 D48 -3.11865 -0.00003 0.00000 -0.00046 -0.00045 -3.11910 D49 0.00002 0.00008 0.00000 -0.00480 -0.00481 -0.00479 D50 -3.13699 0.00002 0.00000 -0.00065 -0.00065 -3.13764 D51 3.13983 0.00012 0.00000 -0.00493 -0.00494 3.13489 D52 0.00282 0.00006 0.00000 -0.00077 -0.00078 0.00204 D53 0.00099 -0.00004 0.00000 -0.00010 -0.00010 0.00090 D54 -3.13954 -0.00000 0.00000 -0.00047 -0.00047 -3.14001 D55 -3.13881 -0.00008 0.00000 0.00003 0.00004 -3.13878 D56 0.00384 -0.00005 0.00000 -0.00034 -0.00033 0.00351 D57 -0.00094 -0.00001 0.00000 -0.00020 -0.00020 -0.00114 D58 3.14075 0.00002 0.00000 -0.00016 -0.00016 3.14059 D59 3.13957 -0.00004 0.00000 0.00017 0.00018 3.13974 D60 -0.00193 -0.00001 0.00000 0.00022 0.00022 -0.00171 D61 0.00101 0.00005 0.00000 0.00039 0.00039 0.00140 D62 3.13762 0.00005 0.00000 0.00121 0.00121 3.13883 D63 -3.14067 0.00001 0.00000 0.00034 0.00034 -3.14033 D64 -0.00406 0.00002 0.00000 0.00116 0.00116 -0.00289 D65 -0.00113 -0.00003 0.00000 -0.00026 -0.00026 -0.00140 D66 3.11842 -0.00001 0.00000 0.00012 0.00012 3.11854 D67 -3.13774 -0.00004 0.00000 -0.00109 -0.00109 -3.13883 D68 -0.01818 -0.00002 0.00000 -0.00070 -0.00070 -0.01888 Item Value Threshold Converged? Maximum Force 0.003548 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.082976 0.001800 NO RMS Displacement 0.013619 0.001200 NO Predicted change in Energy=-2.816566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017583 0.042883 -0.005188 2 6 0 0.001408 0.059763 1.423912 3 6 0 1.183045 0.099107 2.112877 4 6 0 2.413470 0.112936 1.399316 5 6 0 2.436773 0.095914 0.027743 6 6 0 1.226094 0.075762 -0.738432 7 6 0 1.196004 0.059152 -2.159840 8 6 0 -0.038080 -0.043985 -2.859430 9 6 0 -1.270646 -0.060907 -2.105104 10 6 0 -1.223985 -0.014411 -0.708713 11 1 0 -2.157944 -0.031426 -0.150168 12 6 0 -2.520958 -0.127242 -2.794698 13 6 0 -2.567389 -0.176080 -4.161226 14 6 0 -1.357249 -0.159416 -4.909138 15 6 0 -0.136183 -0.096672 -4.286602 16 1 0 0.772850 -0.106526 -4.872204 17 1 0 -1.401802 -0.201079 -5.994139 18 1 0 -3.521324 -0.227328 -4.678620 19 1 0 -3.434347 -0.137218 -2.204837 20 6 0 2.484622 0.145345 -2.892955 21 8 0 2.761302 -0.424569 -3.934889 22 1 0 3.250186 0.785836 -2.408432 23 1 0 3.396074 0.075098 -0.476043 24 1 0 3.349644 0.127357 1.950785 25 1 0 1.189270 0.109455 3.199008 26 1 0 -0.949365 0.033671 1.950832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429325 0.000000 3 C 2.435337 1.368388 0.000000 4 C 2.808479 2.412773 1.422430 0.000000 5 C 2.455150 2.807418 2.433029 1.371877 0.000000 6 C 1.444113 2.485125 2.851730 2.445651 1.432890 7 C 2.472971 3.777610 4.272923 3.762008 2.515229 8 C 2.855638 4.284781 5.122056 4.916466 3.805290 9 C 2.447568 3.753217 4.882373 5.087622 4.280022 10 C 1.397725 2.460727 3.710532 4.206077 3.735731 11 H 2.146552 2.673732 4.037402 4.829033 4.599923 12 C 3.751959 4.918737 6.152655 6.480434 5.709209 13 C 4.880790 6.152082 7.314769 7.470751 6.531698 14 C 5.087667 6.480857 7.471855 7.354528 6.231580 15 C 4.285329 5.714313 6.536973 6.234928 5.027003 16 H 4.933047 6.345380 7.000136 6.486274 5.178716 17 H 6.151676 7.554106 8.514414 8.325748 7.147441 18 H 5.847238 7.052160 8.268137 8.501698 7.599557 19 H 4.067576 5.001104 6.326042 6.873825 6.285604 20 C 3.822399 4.980865 5.172485 4.292983 2.921508 21 O 4.835625 6.047176 6.272209 5.372489 4.009822 22 H 4.123819 5.076278 5.018656 3.956240 2.659433 23 H 3.446128 3.890221 3.405963 2.117525 1.083740 24 H 3.895020 3.390110 2.172838 1.086622 2.128947 25 H 3.424586 2.136457 1.086198 2.176596 3.407839 26 H 2.166636 1.087333 2.139558 3.408681 3.894621 6 7 8 9 10 6 C 0.000000 7 C 1.421823 0.000000 8 C 2.472065 1.422331 0.000000 9 C 2.849594 2.470177 1.445170 0.000000 10 C 2.451919 2.822681 2.456183 1.397944 0.000000 11 H 3.436460 3.911003 3.440070 2.147077 1.088366 12 C 4.279000 3.775393 2.485118 1.429412 2.458903 13 C 5.115609 4.268958 2.847723 2.433607 3.708196 14 C 4.911594 3.758392 2.440253 2.807099 4.205039 15 C 3.804608 2.514383 1.431509 2.459109 3.740504 16 H 4.162538 2.750168 2.170893 3.440175 4.618495 17 H 5.882595 4.638767 3.422106 3.893769 5.291710 18 H 6.176968 5.355325 3.933962 3.422898 4.591652 19 H 4.890340 4.634732 3.460032 2.167342 2.671923 20 C 2.496138 1.485067 2.530019 3.842563 4.306995 21 O 3.581135 2.415563 3.022912 4.442631 5.143828 22 H 2.718465 2.193065 3.421212 4.609437 4.852592 23 H 2.185786 2.770512 4.181881 4.944757 4.626780 24 H 3.426954 4.641127 5.885933 6.150835 5.292553 25 H 3.937756 5.359088 6.183413 5.849257 4.594499 26 H 3.459268 4.636903 4.896437 4.069740 2.674118 11 12 13 14 15 11 H 0.000000 12 C 2.671048 0.000000 13 C 4.034496 1.368189 0.000000 14 C 4.827555 2.413734 1.422705 0.000000 15 C 4.604547 2.813159 2.435731 1.372038 0.000000 16 H 5.558130 3.894308 3.415776 2.131076 1.081374 17 H 5.895127 3.390337 2.172277 1.086714 2.127997 18 H 4.733293 2.135395 1.086423 2.177377 3.410268 19 H 2.421170 1.087343 2.140230 3.409996 3.900420 20 C 5.395141 5.013960 5.218682 4.349465 2.978161 21 O 6.219136 5.412090 5.339282 4.240511 2.937115 22 H 5.917393 5.855683 6.151565 5.326865 3.971630 23 H 5.564589 6.358331 7.014739 6.503953 5.198722 24 H 5.896841 7.553039 8.512346 8.324399 7.148858 25 H 4.737158 7.053107 8.268437 8.502886 7.604845 26 H 2.424686 5.001585 6.326077 6.874797 6.291568 16 17 18 19 20 16 H 0.000000 17 H 2.448835 0.000000 18 H 4.300233 2.494725 0.000000 19 H 4.981596 4.300480 2.476952 0.000000 20 C 2.628883 4.984139 6.276853 5.965530 0.000000 21 O 2.221182 4.649935 6.329569 6.439078 1.219418 22 H 3.606061 5.955862 7.213433 6.751035 1.109541 23 H 5.122550 7.317463 8.099600 7.049005 2.584017 24 H 7.297105 9.263148 9.554320 7.960009 4.920407 25 H 8.084832 9.556360 9.184778 7.116194 6.228261 26 H 7.038430 7.961304 7.115668 4.844990 5.938603 21 22 23 24 25 21 O 0.000000 22 H 2.008522 0.000000 23 H 3.551931 2.064112 0.000000 24 H 5.940701 4.409791 2.427835 0.000000 25 H 7.324544 6.012341 4.286859 2.495115 0.000000 26 H 6.972857 6.099603 4.977376 4.300029 2.477386 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9700769 0.4433544 0.3054361 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.8443100098 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001449 0.001789 -0.003661 Rot= 0.999999 -0.000603 -0.000199 -0.001357 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.844108657 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090979 0.000026063 0.000084385 2 6 -0.000010183 -0.000015231 -0.000079324 3 6 0.000087251 -0.000023536 -0.000015093 4 6 0.000031499 0.000034159 0.000088158 5 6 -0.000102772 0.000004622 -0.000072591 6 6 -0.000221384 0.002959289 -0.000112230 7 6 -0.000351057 -0.002929265 -0.000832308 8 6 0.000006680 -0.000002748 -0.000015062 9 6 0.000063213 -0.000002899 0.000015413 10 6 0.000009854 0.000006687 -0.000006334 11 1 -0.000005633 0.000003727 -0.000022348 12 6 -0.000000051 -0.000001673 0.000037479 13 6 0.000019169 0.000006548 -0.000052736 14 6 -0.000007291 0.000013300 0.000001583 15 6 -0.000004640 -0.000045142 0.000047168 16 1 0.000093278 0.000006531 -0.000012663 17 1 -0.000004586 -0.000011289 0.000000081 18 1 -0.000003327 -0.000002453 -0.000002015 19 1 -0.000005802 -0.000006410 -0.000013776 20 6 0.002065918 -0.003032006 0.002858233 21 8 -0.001590669 0.003056781 -0.001916411 22 1 -0.000001837 -0.000044792 -0.000002521 23 1 0.000037981 -0.000004021 0.000000319 24 1 0.000000762 -0.000013726 -0.000019044 25 1 -0.000033870 0.000015815 0.000013457 26 1 0.000018477 0.000001669 0.000028179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003056781 RMS 0.000843377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004175301 RMS 0.000468061 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.77D-04 DEPred=-2.82D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.0773D+00 3.6188D-01 Trust test= 9.82D-01 RLast= 1.21D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01061 0.01456 0.01554 0.01710 0.01780 Eigenvalues --- 0.01860 0.01913 0.01970 0.01993 0.02062 Eigenvalues --- 0.02097 0.02112 0.02156 0.02178 0.02214 Eigenvalues --- 0.02222 0.02277 0.02415 0.02485 0.02574 Eigenvalues --- 0.02792 0.04743 0.13668 0.13889 0.14551 Eigenvalues --- 0.15150 0.15385 0.15875 0.15916 0.15998 Eigenvalues --- 0.16016 0.16151 0.18920 0.21011 0.21275 Eigenvalues --- 0.21752 0.22089 0.22434 0.22878 0.23731 Eigenvalues --- 0.24180 0.24915 0.28102 0.29807 0.31477 Eigenvalues --- 0.33042 0.34999 0.35126 0.35137 0.35181 Eigenvalues --- 0.35187 0.35226 0.35269 0.35559 0.35927 Eigenvalues --- 0.36821 0.36942 0.39029 0.39110 0.40589 Eigenvalues --- 0.40794 0.41450 0.43877 0.45546 0.47334 Eigenvalues --- 0.48790 0.49235 0.49737 0.51007 0.55275 Eigenvalues --- 0.855811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.29529276D-06 EMin= 1.06149415D-02 Quartic linear search produced a step of -0.00125. Iteration 1 RMS(Cart)= 0.00106876 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70103 -0.00002 -0.00000 -0.00011 -0.00011 2.70093 R2 2.72898 0.00006 0.00000 0.00024 0.00024 2.72922 R3 2.64132 0.00004 0.00000 0.00003 0.00003 2.64135 R4 2.58588 0.00006 0.00000 0.00012 0.00012 2.58600 R5 2.05476 -0.00000 0.00000 0.00000 0.00000 2.05476 R6 2.68800 -0.00002 0.00000 -0.00010 -0.00010 2.68790 R7 2.05262 0.00001 0.00000 0.00005 0.00005 2.05267 R8 2.59247 0.00004 -0.00000 0.00014 0.00014 2.59261 R9 2.05342 -0.00001 -0.00000 -0.00005 -0.00005 2.05337 R10 2.70777 -0.00004 -0.00000 -0.00018 -0.00018 2.70759 R11 2.04797 0.00003 0.00000 0.00012 0.00012 2.04810 R12 2.68686 -0.00010 -0.00001 -0.00034 -0.00034 2.68651 R13 2.68782 -0.00017 -0.00000 -0.00004 -0.00005 2.68777 R14 2.80637 -0.00005 0.00001 -0.00005 -0.00005 2.80633 R15 2.73097 -0.00008 -0.00000 -0.00018 -0.00018 2.73079 R16 2.70516 -0.00005 0.00000 -0.00004 -0.00004 2.70512 R17 2.64173 0.00002 0.00000 0.00006 0.00006 2.64180 R18 2.70120 0.00002 0.00000 0.00005 0.00005 2.70124 R19 2.05671 -0.00001 -0.00000 -0.00002 -0.00002 2.05669 R20 2.58550 0.00007 0.00000 0.00012 0.00012 2.58562 R21 2.05478 -0.00000 -0.00000 -0.00001 -0.00001 2.05477 R22 2.68852 -0.00001 0.00000 -0.00007 -0.00007 2.68845 R23 2.05304 0.00000 0.00000 0.00002 0.00002 2.05306 R24 2.59278 -0.00001 -0.00000 0.00001 0.00001 2.59279 R25 2.05359 0.00000 -0.00000 -0.00000 -0.00000 2.05359 R26 2.04350 0.00009 0.00000 0.00013 0.00013 2.04363 R27 2.30437 -0.00015 -0.00000 -0.00011 -0.00011 2.30426 R28 2.09673 -0.00003 0.00000 -0.00019 -0.00019 2.09654 A1 2.08973 -0.00005 -0.00000 -0.00028 -0.00028 2.08945 A2 2.11205 0.00010 0.00000 0.00049 0.00049 2.11254 A3 2.08138 -0.00004 -0.00000 -0.00021 -0.00021 2.08117 A4 2.11206 0.00002 0.00000 0.00017 0.00017 2.11223 A5 2.06306 0.00002 0.00000 0.00026 0.00026 2.06332 A6 2.10804 -0.00005 -0.00000 -0.00042 -0.00042 2.10762 A7 2.08825 0.00002 0.00000 0.00010 0.00010 2.08835 A8 2.10445 -0.00004 -0.00000 -0.00039 -0.00039 2.10405 A9 2.09044 0.00003 -0.00000 0.00030 0.00030 2.09073 A10 2.11310 -0.00004 -0.00000 -0.00025 -0.00025 2.11285 A11 2.08379 0.00004 0.00000 0.00028 0.00028 2.08407 A12 2.08625 0.00000 0.00000 -0.00003 -0.00003 2.08621 A13 2.11813 0.00002 -0.00000 0.00017 0.00017 2.11829 A14 2.07148 -0.00003 0.00000 -0.00018 -0.00018 2.07131 A15 2.09332 0.00001 -0.00000 0.00001 0.00001 2.09333 A16 2.04483 0.00003 0.00000 0.00010 0.00011 2.04493 A17 2.08186 -0.00000 -0.00000 0.00011 0.00011 2.08197 A18 2.15627 -0.00003 -0.00000 -0.00019 -0.00020 2.15607 A19 2.10706 0.00005 0.00000 0.00002 0.00002 2.10708 A20 2.06516 0.00027 0.00000 0.00100 0.00100 2.06616 A21 2.11095 -0.00032 -0.00000 -0.00103 -0.00103 2.10992 A22 2.07615 0.00005 -0.00000 -0.00004 -0.00004 2.07612 A23 2.15616 -0.00014 -0.00000 -0.00020 -0.00020 2.15596 A24 2.05048 0.00010 0.00000 0.00025 0.00025 2.05073 A25 2.08579 -0.00001 -0.00000 0.00005 0.00005 2.08584 A26 2.08835 -0.00006 -0.00000 -0.00018 -0.00018 2.08817 A27 2.10905 0.00007 0.00000 0.00013 0.00013 2.10918 A28 2.13288 -0.00002 -0.00000 0.00001 0.00001 2.13289 A29 2.07487 0.00003 0.00000 0.00015 0.00015 2.07502 A30 2.07540 -0.00001 0.00000 -0.00016 -0.00016 2.07524 A31 2.10969 -0.00001 0.00000 0.00001 0.00001 2.10970 A32 2.06404 0.00002 0.00000 0.00018 0.00018 2.06422 A33 2.10946 -0.00001 -0.00000 -0.00019 -0.00019 2.10927 A34 2.08952 0.00001 0.00000 0.00007 0.00008 2.08960 A35 2.10266 -0.00001 -0.00000 -0.00006 -0.00006 2.10260 A36 2.09100 -0.00001 -0.00000 -0.00002 -0.00002 2.09098 A37 2.11649 -0.00002 -0.00000 -0.00008 -0.00008 2.11640 A38 2.08237 0.00001 0.00000 -0.00005 -0.00005 2.08232 A39 2.08433 0.00002 0.00000 0.00013 0.00013 2.08445 A40 2.11184 -0.00002 -0.00000 -0.00007 -0.00007 2.11177 A41 2.07444 -0.00003 0.00000 -0.00018 -0.00018 2.07426 A42 2.09671 0.00005 -0.00000 0.00026 0.00026 2.09696 A43 2.20379 -0.00031 -0.00001 -0.00141 -0.00142 2.20237 A44 2.00054 0.00019 0.00000 0.00095 0.00096 2.00150 A45 2.07872 0.00017 0.00001 0.00044 0.00045 2.07917 D1 -0.00652 0.00003 0.00000 0.00023 0.00023 -0.00629 D2 -3.14099 -0.00000 0.00000 0.00001 0.00001 -3.14098 D3 3.12730 0.00010 0.00001 0.00014 0.00015 3.12745 D4 -0.00717 0.00006 0.00000 -0.00008 -0.00007 -0.00724 D5 0.02249 -0.00005 -0.00001 -0.00027 -0.00027 0.02221 D6 -3.14115 -0.00010 -0.00000 0.00059 0.00058 -3.14057 D7 -3.11147 -0.00011 -0.00001 -0.00018 -0.00019 -3.11167 D8 0.00808 -0.00016 -0.00001 0.00067 0.00066 0.00874 D9 -3.11722 -0.00019 -0.00001 0.00037 0.00037 -3.11685 D10 0.01563 -0.00003 -0.00000 0.00004 0.00004 0.01568 D11 0.01664 -0.00013 -0.00000 0.00029 0.00028 0.01692 D12 -3.13369 0.00003 0.00000 -0.00004 -0.00004 -3.13373 D13 -0.00869 0.00001 0.00000 -0.00007 -0.00007 -0.00875 D14 -3.13917 -0.00002 -0.00000 -0.00040 -0.00041 -3.13958 D15 3.12560 0.00004 0.00000 0.00016 0.00016 3.12577 D16 -0.00488 0.00002 0.00000 -0.00018 -0.00018 -0.00506 D17 0.00721 -0.00003 -0.00000 -0.00005 -0.00005 0.00716 D18 -3.12379 -0.00000 -0.00000 0.00014 0.00014 -3.12366 D19 3.13779 0.00000 -0.00000 0.00028 0.00028 3.13807 D20 0.00678 0.00002 -0.00000 0.00047 0.00047 0.00725 D21 0.00992 0.00001 -0.00000 -0.00000 -0.00000 0.00992 D22 -3.10766 0.00004 -0.00000 -0.00005 -0.00005 -3.10770 D23 3.14091 -0.00002 -0.00000 -0.00019 -0.00019 3.14072 D24 0.02333 0.00001 -0.00000 -0.00023 -0.00024 0.02310 D25 -0.02434 0.00003 0.00001 0.00015 0.00016 -0.02418 D26 3.14033 0.00008 0.00000 -0.00074 -0.00074 3.13959 D27 3.09294 -0.00000 0.00001 0.00020 0.00020 3.09315 D28 -0.02558 0.00005 0.00000 -0.00070 -0.00069 -0.02628 D29 -0.04483 0.00046 0.00001 -0.00136 -0.00135 -0.04618 D30 3.10196 -0.00058 0.00000 0.00093 0.00094 3.10289 D31 3.07323 0.00041 0.00002 -0.00045 -0.00043 3.07280 D32 -0.06317 -0.00063 0.00001 0.00185 0.00185 -0.06132 D33 0.05640 -0.00047 -0.00001 0.00110 0.00109 0.05749 D34 -3.11592 -0.00039 -0.00001 0.00153 0.00152 -3.11440 D35 -3.09052 0.00060 -0.00000 -0.00125 -0.00125 -3.09177 D36 0.02034 0.00068 0.00000 -0.00082 -0.00082 0.01952 D37 2.51327 0.00418 -0.00000 0.00000 0.00000 2.51327 D38 -0.61069 0.00056 -0.00010 0.00114 0.00104 -0.60965 D39 -0.62311 0.00313 -0.00001 0.00229 0.00228 -0.62083 D40 2.53611 -0.00049 -0.00011 0.00343 0.00332 2.53943 D41 -0.03161 0.00018 0.00000 -0.00014 -0.00014 -0.03175 D42 3.11188 0.00011 0.00000 0.00017 0.00017 3.11205 D43 3.13885 0.00011 -0.00000 -0.00054 -0.00054 3.13831 D44 -0.00084 0.00004 -0.00000 -0.00022 -0.00022 -0.00107 D45 -3.11017 -0.00010 -0.00000 -0.00018 -0.00018 -3.11035 D46 0.05280 -0.00007 -0.00000 -0.00025 -0.00025 0.05255 D47 0.00111 -0.00002 0.00000 0.00024 0.00024 0.00135 D48 -3.11910 0.00001 0.00000 0.00017 0.00017 -3.11893 D49 -0.00479 0.00012 0.00001 -0.00055 -0.00054 -0.00533 D50 -3.13764 -0.00004 0.00000 -0.00022 -0.00022 -3.13786 D51 3.13489 0.00019 0.00001 -0.00087 -0.00086 3.13403 D52 0.00204 0.00003 0.00000 -0.00054 -0.00054 0.00150 D53 0.00090 -0.00003 0.00000 0.00012 0.00012 0.00102 D54 -3.14001 0.00000 0.00000 -0.00011 -0.00011 -3.14011 D55 -3.13878 -0.00009 -0.00000 0.00044 0.00044 -3.13833 D56 0.00351 -0.00007 0.00000 0.00021 0.00022 0.00372 D57 -0.00114 -0.00000 0.00000 -0.00003 -0.00003 -0.00117 D58 3.14059 0.00001 0.00000 -0.00017 -0.00017 3.14042 D59 3.13974 -0.00003 -0.00000 0.00021 0.00021 3.13995 D60 -0.00171 -0.00002 -0.00000 0.00006 0.00006 -0.00165 D61 0.00140 0.00002 -0.00000 0.00004 0.00004 0.00144 D62 3.13883 -0.00000 -0.00000 -0.00040 -0.00040 3.13843 D63 -3.14033 0.00001 -0.00000 0.00018 0.00018 -3.14014 D64 -0.00289 -0.00002 -0.00000 -0.00026 -0.00026 -0.00315 D65 -0.00140 -0.00001 0.00000 -0.00015 -0.00015 -0.00155 D66 3.11854 -0.00004 -0.00000 -0.00008 -0.00009 3.11846 D67 -3.13883 0.00002 0.00000 0.00029 0.00029 -3.13853 D68 -0.01888 -0.00002 0.00000 0.00036 0.00036 -0.01853 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.007823 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-1.148228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017952 0.043130 -0.004765 2 6 0 0.001502 0.059500 1.424277 3 6 0 1.183299 0.098691 2.113099 4 6 0 2.413636 0.112798 1.399496 5 6 0 2.436518 0.096133 0.027840 6 6 0 1.225811 0.076092 -0.738116 7 6 0 1.195796 0.060730 -2.159357 8 6 0 -0.038129 -0.042889 -2.859104 9 6 0 -1.270686 -0.060226 -2.104958 10 6 0 -1.224254 -0.013824 -0.708521 11 1 0 -2.158382 -0.030953 -0.150287 12 6 0 -2.520788 -0.127271 -2.794914 13 6 0 -2.566809 -0.176535 -4.161502 14 6 0 -1.356550 -0.159577 -4.909145 15 6 0 -0.135686 -0.096170 -4.286269 16 1 0 0.773731 -0.105870 -4.871404 17 1 0 -1.400895 -0.201967 -5.994126 18 1 0 -3.520608 -0.228482 -4.679100 19 1 0 -3.434444 -0.137668 -2.205479 20 6 0 2.483830 0.145700 -2.893592 21 8 0 2.757163 -0.424476 -3.936200 22 1 0 3.251698 0.783649 -2.409588 23 1 0 3.395813 0.075560 -0.476111 24 1 0 3.349978 0.126965 1.950639 25 1 0 1.189262 0.109014 3.199260 26 1 0 -0.948967 0.033365 1.951743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429269 0.000000 3 C 2.435455 1.368450 0.000000 4 C 2.808812 2.412850 1.422377 0.000000 5 C 2.455258 2.807255 2.432873 1.371948 0.000000 6 C 1.444243 2.484985 2.851622 2.445743 1.432794 7 C 2.473006 3.777403 4.272643 3.761819 2.514851 8 C 2.855706 4.284789 5.121986 4.916408 3.804950 9 C 2.447618 3.753438 4.882551 5.087766 4.279794 10 C 1.397742 2.461033 3.710865 4.206426 3.735716 11 H 2.146650 2.674423 4.038138 4.829684 4.600107 12 C 3.752087 4.919188 6.153042 6.480683 5.709005 13 C 4.880921 6.152469 7.315032 7.470827 6.531326 14 C 5.087817 6.481092 7.471912 7.354417 6.231098 15 C 4.285387 5.714315 6.536789 6.234632 5.026405 16 H 4.932863 6.345021 6.999492 6.485468 5.177669 17 H 6.151833 7.554323 8.514432 8.325585 7.146934 18 H 5.847374 7.052617 8.268480 8.501827 7.599211 19 H 4.067953 5.001973 6.326890 6.874490 6.285743 20 C 3.822925 4.981303 5.173060 4.293788 2.922235 21 O 4.834883 6.046702 6.272541 5.373669 4.010917 22 H 4.125791 5.078059 5.020174 3.957463 2.660498 23 H 3.446303 3.890125 3.405842 2.117536 1.083806 24 H 3.895329 3.390265 2.172945 1.086598 2.128971 25 H 3.424541 2.136302 1.086226 2.176754 3.407891 26 H 2.166751 1.087334 2.139361 3.408576 3.894464 6 7 8 9 10 6 C 0.000000 7 C 1.421641 0.000000 8 C 2.471901 1.422305 0.000000 9 C 2.849445 2.470045 1.445073 0.000000 10 C 2.451894 2.822610 2.456165 1.397979 0.000000 11 H 3.436534 3.910918 3.439958 2.146997 1.088354 12 C 4.278877 3.775219 2.484923 1.429437 2.459046 13 C 5.115405 4.268732 2.847512 2.433688 3.708370 14 C 4.911377 3.758237 2.440189 2.807261 4.205234 15 C 3.804306 2.514203 1.431487 2.459195 3.740594 16 H 4.161918 2.749745 2.170814 3.440197 4.618443 17 H 5.882393 4.638670 3.422104 3.893928 5.291901 18 H 6.176780 5.355111 3.933763 3.422962 4.591820 19 H 4.890483 4.634717 3.459937 2.167475 2.672294 20 C 2.496705 1.485043 2.529235 3.841972 4.306957 21 O 3.580970 2.414635 3.019834 4.439560 5.141812 22 H 2.720050 2.193618 3.421723 4.610519 4.854250 23 H 2.185761 2.770129 4.181464 4.944471 4.626772 24 H 3.426963 4.640793 5.885724 6.150890 5.292878 25 H 3.937683 5.358839 6.183311 5.849334 4.594660 26 H 3.459310 4.637014 4.896906 4.070513 2.674885 11 12 13 14 15 11 H 0.000000 12 C 2.671080 0.000000 13 C 4.034583 1.368250 0.000000 14 C 4.827651 2.413808 1.422668 0.000000 15 C 4.604552 2.813151 2.435649 1.372044 0.000000 16 H 5.558044 3.894371 3.415869 2.131292 1.081442 17 H 5.895209 3.390383 2.172214 1.086713 2.128079 18 H 4.733373 2.135425 1.086434 2.177341 3.410208 19 H 2.421474 1.087340 2.140170 3.409975 3.900412 20 C 5.395097 5.013029 5.217316 4.347893 2.976561 21 O 6.216959 5.408108 5.334502 4.235496 2.932389 22 H 5.919205 5.856607 6.151925 5.326670 3.971194 23 H 5.564763 6.357999 7.014166 6.503233 5.197911 24 H 5.897530 7.553199 8.512271 8.324071 7.148333 25 H 4.737697 7.053398 8.268641 8.502914 7.604652 26 H 2.425974 5.002717 6.327182 6.875692 6.292138 16 17 18 19 20 16 H 0.000000 17 H 2.449231 0.000000 18 H 4.300391 2.494631 0.000000 19 H 4.981656 4.300384 2.476787 0.000000 20 C 2.626684 4.982496 6.275455 5.964878 0.000000 21 O 2.215879 4.644783 6.324612 6.435343 1.219361 22 H 3.604456 5.955415 7.213821 6.752405 1.109441 23 H 5.121214 7.316687 8.099039 7.049013 2.584734 24 H 7.295995 9.262736 9.554305 7.960636 4.921091 25 H 8.084211 9.556357 9.185060 7.116931 6.228973 26 H 7.038637 7.962189 7.116879 4.846580 5.939191 21 22 23 24 25 21 O 0.000000 22 H 2.008650 0.000000 23 H 3.553889 2.064097 0.000000 24 H 5.942254 4.410496 2.427727 0.000000 25 H 7.325142 6.013980 4.286996 2.495611 0.000000 26 H 6.972294 6.101616 4.977285 4.299965 2.476701 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9707137 0.4433135 0.3054812 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9010565103 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000256 0.000203 0.000056 Rot= 1.000000 -0.000025 -0.000037 -0.000011 Ang= -0.01 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) = -652.844109514 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004656 0.000011631 -0.000000412 2 6 -0.000015060 0.000001355 -0.000016161 3 6 0.000018483 -0.000008059 0.000002639 4 6 0.000006009 0.000009338 -0.000009566 5 6 0.000007665 -0.000002683 0.000004824 6 6 -0.000230544 0.003087010 -0.000027616 7 6 -0.000350361 -0.003003814 -0.000949964 8 6 0.000011515 0.000002405 -0.000014123 9 6 0.000004334 -0.000002972 -0.000005475 10 6 0.000001000 -0.000005493 0.000010359 11 1 -0.000004862 -0.000000142 -0.000001133 12 6 -0.000009113 0.000002883 0.000003331 13 6 -0.000003037 0.000004462 0.000000230 14 6 -0.000002280 -0.000012041 0.000013544 15 6 -0.000025201 0.000005471 -0.000018215 16 1 -0.000025539 0.000004502 0.000001327 17 1 0.000004174 0.000004615 -0.000002086 18 1 -0.000000506 -0.000000298 0.000003745 19 1 0.000000986 -0.000000360 0.000002953 20 6 0.001922665 -0.003193918 0.003027745 21 8 -0.001312655 0.003085200 -0.002020573 22 1 0.000010348 0.000013769 -0.000007162 23 1 -0.000004207 0.000000444 0.000007509 24 1 0.000003631 -0.000003418 0.000000227 25 1 -0.000002104 0.000002058 -0.000004971 26 1 -0.000000684 -0.000001945 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.003193918 RMS 0.000862506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004184564 RMS 0.000465556 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 25 out of 61 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= -8.57D-07 DEPred=-1.15D-06 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-03 DXNew= 1.0773D+00 1.9504D-02 Trust test= 7.46D-01 RLast= 6.50D-03 DXMaxT set to 6.41D-01 ITU= 1 1 0 Eigenvalues --- 0.01074 0.01457 0.01569 0.01710 0.01788 Eigenvalues --- 0.01861 0.01913 0.01972 0.01992 0.02065 Eigenvalues --- 0.02102 0.02116 0.02155 0.02178 0.02215 Eigenvalues --- 0.02217 0.02278 0.02412 0.02490 0.02574 Eigenvalues --- 0.02793 0.04777 0.13596 0.13946 0.14598 Eigenvalues --- 0.15146 0.15382 0.15838 0.15927 0.15998 Eigenvalues --- 0.16017 0.16150 0.18840 0.21015 0.21230 Eigenvalues --- 0.21740 0.22120 0.22471 0.23004 0.23911 Eigenvalues --- 0.24201 0.24955 0.29481 0.29834 0.31882 Eigenvalues --- 0.33110 0.35005 0.35126 0.35137 0.35181 Eigenvalues --- 0.35194 0.35227 0.35272 0.35601 0.35981 Eigenvalues --- 0.36897 0.37159 0.39021 0.39140 0.40587 Eigenvalues --- 0.40879 0.41450 0.44008 0.45931 0.47875 Eigenvalues --- 0.48842 0.49218 0.49809 0.51060 0.59604 Eigenvalues --- 0.852491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.88869061D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82431 0.17569 Iteration 1 RMS(Cart)= 0.00024430 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70093 -0.00001 0.00002 -0.00004 -0.00002 2.70091 R2 2.72922 -0.00001 -0.00004 0.00001 -0.00004 2.72919 R3 2.64135 -0.00003 -0.00001 -0.00002 -0.00002 2.64132 R4 2.58600 0.00002 -0.00002 0.00004 0.00002 2.58602 R5 2.05476 0.00000 -0.00000 -0.00000 -0.00000 2.05476 R6 2.68790 -0.00000 0.00002 -0.00002 -0.00000 2.68790 R7 2.05267 -0.00000 -0.00001 -0.00000 -0.00001 2.05266 R8 2.59261 -0.00002 -0.00002 -0.00001 -0.00003 2.59257 R9 2.05337 0.00000 0.00001 0.00000 0.00001 2.05338 R10 2.70759 0.00001 0.00003 0.00000 0.00004 2.70763 R11 2.04810 -0.00001 -0.00002 -0.00000 -0.00002 2.04807 R12 2.68651 0.00000 0.00006 -0.00002 0.00004 2.68655 R13 2.68777 0.00007 0.00001 0.00001 0.00001 2.68778 R14 2.80633 0.00004 0.00001 0.00007 0.00008 2.80640 R15 2.73079 0.00003 0.00003 0.00003 0.00006 2.73085 R16 2.70512 0.00002 0.00001 0.00001 0.00001 2.70513 R17 2.64180 -0.00001 -0.00001 -0.00001 -0.00002 2.64178 R18 2.70124 -0.00000 -0.00001 0.00001 0.00000 2.70125 R19 2.05669 0.00000 0.00000 0.00000 0.00001 2.05670 R20 2.58562 -0.00002 -0.00002 0.00000 -0.00002 2.58560 R21 2.05477 0.00000 0.00000 -0.00000 0.00000 2.05478 R22 2.68845 -0.00001 0.00001 -0.00001 0.00000 2.68845 R23 2.05306 -0.00000 -0.00000 -0.00000 -0.00001 2.05306 R24 2.59279 -0.00000 -0.00000 -0.00001 -0.00001 2.59278 R25 2.05359 0.00000 0.00000 0.00001 0.00001 2.05360 R26 2.04363 -0.00002 -0.00002 0.00000 -0.00002 2.04361 R27 2.30426 -0.00001 0.00002 -0.00004 -0.00002 2.30424 R28 2.09654 0.00001 0.00003 -0.00000 0.00003 2.09657 A1 2.08945 -0.00000 0.00005 -0.00003 0.00002 2.08947 A2 2.11254 0.00000 -0.00009 0.00007 -0.00002 2.11252 A3 2.08117 0.00000 0.00004 -0.00004 0.00000 2.08117 A4 2.11223 -0.00000 -0.00003 0.00001 -0.00002 2.11221 A5 2.06332 -0.00000 -0.00005 0.00003 -0.00002 2.06330 A6 2.10762 0.00000 0.00007 -0.00004 0.00003 2.10765 A7 2.08835 0.00000 -0.00002 0.00003 0.00001 2.08836 A8 2.10405 -0.00000 0.00007 -0.00007 0.00000 2.10406 A9 2.09073 0.00000 -0.00005 0.00004 -0.00002 2.09072 A10 2.11285 -0.00001 0.00004 -0.00006 -0.00002 2.11283 A11 2.08407 0.00001 -0.00005 0.00005 0.00000 2.08407 A12 2.08621 0.00000 0.00001 0.00001 0.00001 2.08623 A13 2.11829 0.00001 -0.00003 0.00004 0.00001 2.11831 A14 2.07131 -0.00001 0.00003 -0.00008 -0.00005 2.07126 A15 2.09333 0.00000 -0.00000 0.00004 0.00004 2.09337 A16 2.04493 0.00000 -0.00002 0.00001 -0.00001 2.04492 A17 2.08197 0.00003 -0.00002 0.00006 0.00004 2.08201 A18 2.15607 -0.00003 0.00003 -0.00007 -0.00003 2.15604 A19 2.10708 -0.00001 -0.00000 -0.00001 -0.00001 2.10707 A20 2.06616 -0.00011 -0.00018 -0.00008 -0.00025 2.06590 A21 2.10992 0.00013 0.00018 0.00009 0.00027 2.11019 A22 2.07612 -0.00003 0.00001 -0.00006 -0.00005 2.07607 A23 2.15596 0.00007 0.00004 0.00010 0.00014 2.15609 A24 2.05073 -0.00005 -0.00004 -0.00005 -0.00009 2.05064 A25 2.08584 0.00002 -0.00001 0.00006 0.00006 2.08589 A26 2.08817 0.00003 0.00003 0.00002 0.00006 2.08822 A27 2.10918 -0.00005 -0.00002 -0.00009 -0.00011 2.10907 A28 2.13289 0.00000 -0.00000 -0.00002 -0.00002 2.13287 A29 2.07502 0.00000 -0.00003 0.00006 0.00003 2.07505 A30 2.07524 -0.00001 0.00003 -0.00004 -0.00001 2.07523 A31 2.10970 0.00000 -0.00000 0.00000 0.00000 2.10970 A32 2.06422 -0.00000 -0.00003 -0.00000 -0.00003 2.06419 A33 2.10927 0.00000 0.00003 -0.00000 0.00003 2.10930 A34 2.08960 -0.00001 -0.00001 -0.00002 -0.00004 2.08956 A35 2.10260 0.00000 0.00001 -0.00000 0.00001 2.10261 A36 2.09098 0.00001 0.00000 0.00002 0.00003 2.09101 A37 2.11640 0.00001 0.00001 0.00002 0.00003 2.11644 A38 2.08232 -0.00000 0.00001 0.00001 0.00002 2.08234 A39 2.08445 -0.00001 -0.00002 -0.00003 -0.00005 2.08440 A40 2.11177 0.00002 0.00001 0.00002 0.00003 2.11180 A41 2.07426 0.00001 0.00003 -0.00002 0.00001 2.07427 A42 2.09696 -0.00002 -0.00005 -0.00000 -0.00005 2.09692 A43 2.20237 0.00009 0.00025 -0.00003 0.00022 2.20259 A44 2.00150 -0.00001 -0.00017 0.00008 -0.00009 2.00141 A45 2.07917 -0.00003 -0.00008 -0.00005 -0.00012 2.07904 D1 -0.00629 0.00003 -0.00004 0.00007 0.00003 -0.00626 D2 -3.14098 -0.00000 -0.00000 0.00008 0.00008 -3.14091 D3 3.12745 0.00010 -0.00003 -0.00008 -0.00011 3.12734 D4 -0.00724 0.00006 0.00001 -0.00007 -0.00006 -0.00730 D5 0.02221 -0.00005 0.00005 -0.00008 -0.00003 0.02219 D6 -3.14057 -0.00011 -0.00010 -0.00001 -0.00011 -3.14068 D7 -3.11167 -0.00011 0.00003 0.00007 0.00011 -3.11156 D8 0.00874 -0.00018 -0.00012 0.00014 0.00002 0.00876 D9 -3.11685 -0.00021 -0.00006 0.00006 -0.00000 -3.11686 D10 0.01568 -0.00003 -0.00001 0.00009 0.00008 0.01575 D11 0.01692 -0.00014 -0.00005 -0.00009 -0.00014 0.01678 D12 -3.13373 0.00003 0.00001 -0.00007 -0.00006 -3.13379 D13 -0.00875 0.00001 0.00001 0.00002 0.00003 -0.00872 D14 -3.13958 -0.00001 0.00007 -0.00008 -0.00001 -3.13959 D15 3.12577 0.00004 -0.00003 0.00001 -0.00002 3.12575 D16 -0.00506 0.00002 0.00003 -0.00009 -0.00006 -0.00512 D17 0.00716 -0.00002 0.00001 -0.00011 -0.00010 0.00705 D18 -3.12366 -0.00000 -0.00002 0.00008 0.00006 -3.12360 D19 3.13807 -0.00000 -0.00005 -0.00001 -0.00006 3.13801 D20 0.00725 0.00001 -0.00008 0.00019 0.00010 0.00736 D21 0.00992 0.00000 0.00000 0.00011 0.00011 0.01003 D22 -3.10770 0.00004 0.00001 0.00012 0.00013 -3.10758 D23 3.14072 -0.00001 0.00003 -0.00009 -0.00005 3.14066 D24 0.02310 0.00002 0.00004 -0.00008 -0.00003 0.02306 D25 -0.02418 0.00003 -0.00003 -0.00001 -0.00004 -0.02422 D26 3.13959 0.00010 0.00013 -0.00008 0.00005 3.13963 D27 3.09315 -0.00000 -0.00004 -0.00003 -0.00006 3.09308 D28 -0.02628 0.00006 0.00012 -0.00010 0.00003 -0.02625 D29 -0.04618 0.00050 0.00024 -0.00008 0.00016 -0.04602 D30 3.10289 -0.00059 -0.00016 -0.00007 -0.00023 3.10266 D31 3.07280 0.00043 0.00008 -0.00001 0.00007 3.07287 D32 -0.06132 -0.00066 -0.00033 0.00000 -0.00032 -0.06164 D33 0.05749 -0.00050 -0.00019 -0.00003 -0.00022 0.05726 D34 -3.11440 -0.00044 -0.00027 -0.00002 -0.00029 -3.11469 D35 -3.09177 0.00062 0.00022 -0.00005 0.00017 -3.09160 D36 0.01952 0.00068 0.00014 -0.00003 0.00011 0.01964 D37 2.51327 0.00418 -0.00000 0.00000 0.00000 2.51327 D38 -0.60965 0.00053 -0.00018 -0.00012 -0.00030 -0.60995 D39 -0.62083 0.00309 -0.00040 0.00002 -0.00039 -0.62122 D40 2.53943 -0.00056 -0.00058 -0.00011 -0.00069 2.53874 D41 -0.03175 0.00018 0.00002 0.00008 0.00011 -0.03165 D42 3.11205 0.00011 -0.00003 0.00003 0.00000 3.11205 D43 3.13831 0.00012 0.00009 0.00006 0.00016 3.13847 D44 -0.00107 0.00005 0.00004 0.00001 0.00005 -0.00102 D45 -3.11035 -0.00009 0.00003 -0.00006 -0.00003 -3.11038 D46 0.05255 -0.00006 0.00004 -0.00014 -0.00010 0.05245 D47 0.00135 -0.00003 -0.00004 -0.00004 -0.00008 0.00127 D48 -3.11893 -0.00000 -0.00003 -0.00013 -0.00016 -3.11909 D49 -0.00533 0.00014 0.00010 -0.00002 0.00008 -0.00525 D50 -3.13786 -0.00004 0.00004 -0.00004 -0.00001 -3.13786 D51 3.13403 0.00021 0.00015 0.00003 0.00018 3.13421 D52 0.00150 0.00004 0.00010 0.00001 0.00010 0.00160 D53 0.00102 -0.00003 -0.00002 -0.00001 -0.00003 0.00099 D54 -3.14011 0.00000 0.00002 -0.00002 -0.00000 -3.14011 D55 -3.13833 -0.00010 -0.00008 -0.00006 -0.00013 -3.13847 D56 0.00372 -0.00007 -0.00004 -0.00007 -0.00011 0.00361 D57 -0.00117 -0.00001 0.00000 0.00002 0.00003 -0.00114 D58 3.14042 0.00001 0.00003 0.00000 0.00003 3.14045 D59 3.13995 -0.00004 -0.00004 0.00004 0.00000 3.13995 D60 -0.00165 -0.00002 -0.00001 0.00001 0.00000 -0.00165 D61 0.00144 0.00002 -0.00001 -0.00005 -0.00006 0.00138 D62 3.13843 0.00001 0.00007 0.00004 0.00011 3.13854 D63 -3.14014 0.00000 -0.00003 -0.00003 -0.00006 -3.14020 D64 -0.00315 -0.00001 0.00005 0.00007 0.00011 -0.00304 D65 -0.00155 -0.00000 0.00003 0.00006 0.00009 -0.00146 D66 3.11846 -0.00003 0.00001 0.00015 0.00016 3.11862 D67 -3.13853 0.00001 -0.00005 -0.00003 -0.00008 -3.13862 D68 -0.01853 -0.00002 -0.00006 0.00005 -0.00001 -0.01853 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001799 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-8.514589D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4442 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3685 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3719 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4328 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0838 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4216 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4223 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.485 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4315 -DE/DX = 0.0 ! ! R17 R(9,10) 1.398 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4294 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4227 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.372 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2194 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1094 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7167 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.0395 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2423 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0217 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2194 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7577 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6535 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5534 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.7902 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0574 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4086 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.5312 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.3693 -DE/DX = 0.0 ! ! A14 A(4,5,23) 118.6773 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.9392 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.1659 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2882 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.5339 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7269 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.3822 -DE/DX = -0.0001 ! ! A21 A(8,7,20) 120.8895 -DE/DX = 0.0001 ! ! A22 A(7,8,9) 118.9529 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.5271 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.4984 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5097 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.6431 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.8471 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2054 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8901 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9025 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8769 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.271 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8521 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.7253 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.4702 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.8045 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.261 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3081 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.4303 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9953 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.8462 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.1472 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.1867 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 114.6774 -DE/DX = 0.0 ! ! A45 A(21,20,22) 119.1275 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3603 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.9651 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.1897 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.4151 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 1.2728 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9413 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) -178.2854 -DE/DX = -0.0001 ! ! D8 D(10,1,6,7) 0.5006 -DE/DX = -0.0002 ! ! D9 D(2,1,10,9) -178.5826 -DE/DX = -0.0002 ! ! D10 D(2,1,10,11) 0.8981 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.9695 -DE/DX = -0.0001 ! ! D12 D(6,1,10,11) -179.5497 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.5015 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.8847 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.0933 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.2899 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.4101 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -178.9723 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.798 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.4157 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.5683 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.0583 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.9499 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.3233 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -1.3852 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.885 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) 177.2243 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.5055 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -2.6458 -DE/DX = 0.0005 ! ! D30 D(1,6,7,20) 177.7827 -DE/DX = -0.0006 ! ! D31 D(5,6,7,8) 176.0584 -DE/DX = 0.0004 ! ! D32 D(5,6,7,20) -3.5131 -DE/DX = -0.0007 ! ! D33 D(6,7,8,9) 3.2938 -DE/DX = -0.0005 ! ! D34 D(6,7,8,15) -178.4421 -DE/DX = -0.0004 ! ! D35 D(20,7,8,9) -177.1454 -DE/DX = 0.0006 ! ! D36 D(20,7,8,15) 1.1186 -DE/DX = 0.0007 ! ! D37 D(6,7,20,21) 144.0 -DE/DX = 0.0042 ! ! D38 D(6,7,20,22) -34.9304 -DE/DX = 0.0005 ! ! D39 D(8,7,20,21) -35.5709 -DE/DX = 0.0031 ! ! D40 D(8,7,20,22) 145.4987 -DE/DX = -0.0006 ! ! D41 D(7,8,9,10) -1.8193 -DE/DX = 0.0002 ! ! D42 D(7,8,9,12) 178.3073 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) 179.8121 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) -0.0613 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -178.2102 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) 3.0108 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) 0.0774 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.7017 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.3053 -DE/DX = 0.0001 ! ! D50 D(8,9,10,11) -179.786 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.5665 -DE/DX = 0.0002 ! ! D52 D(12,9,10,11) 0.0858 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.0584 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.9151 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.8133 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.2132 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) -0.0668 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9327 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.9061 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.0945 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0826 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.8188 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9169 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.1806 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0887 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.6745 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.8247 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.0614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00879525 RMS(Int)= 0.00575837 Iteration 2 RMS(Cart)= 0.00018921 RMS(Int)= 0.00575497 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00575497 Iteration 1 RMS(Cart)= 0.00374640 RMS(Int)= 0.00245126 Iteration 2 RMS(Cart)= 0.00159676 RMS(Int)= 0.00273449 Iteration 3 RMS(Cart)= 0.00068043 RMS(Int)= 0.00299933 Iteration 4 RMS(Cart)= 0.00028995 RMS(Int)= 0.00313132 Iteration 5 RMS(Cart)= 0.00012355 RMS(Int)= 0.00319051 Iteration 6 RMS(Cart)= 0.00005265 RMS(Int)= 0.00321623 Iteration 7 RMS(Cart)= 0.00002243 RMS(Int)= 0.00322728 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00323201 Iteration 9 RMS(Cart)= 0.00000407 RMS(Int)= 0.00323402 Iteration 10 RMS(Cart)= 0.00000174 RMS(Int)= 0.00323488 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00323525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017527 0.038797 -0.003422 2 6 0 0.000699 0.063240 1.425521 3 6 0 1.181945 0.104708 2.115168 4 6 0 2.412916 0.113297 1.402606 5 6 0 2.436962 0.088278 0.031121 6 6 0 1.226923 0.064984 -0.735861 7 6 0 1.198805 0.038144 -2.157082 8 6 0 -0.035633 -0.055134 -2.857572 9 6 0 -1.268821 -0.065831 -2.104212 10 6 0 -1.223313 -0.017712 -0.707899 11 1 0 -2.157997 -0.028959 -0.150437 12 6 0 -2.518904 -0.125787 -2.794871 13 6 0 -2.564515 -0.173598 -4.161491 14 6 0 -1.353798 -0.162075 -4.908443 15 6 0 -0.132941 -0.105981 -4.284874 16 1 0 0.776644 -0.120461 -4.869634 17 1 0 -1.397747 -0.203017 -5.993498 18 1 0 -3.518314 -0.219821 -4.679629 19 1 0 -3.432903 -0.131151 -2.205899 20 6 0 2.486540 0.135785 -2.890355 21 8 0 2.733981 -0.355975 -3.978665 22 1 0 3.248740 0.778002 -2.403008 23 1 0 3.396697 0.062722 -0.471736 24 1 0 3.348793 0.129367 1.954496 25 1 0 1.186961 0.121473 3.201248 26 1 0 -0.950307 0.042121 1.952244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429268 0.000000 3 C 2.435467 1.368457 0.000000 4 C 2.808828 2.412845 1.422360 0.000000 5 C 2.455230 2.807197 2.432815 1.371924 0.000000 6 C 1.444233 2.484995 2.851661 2.445804 1.432829 7 C 2.473401 3.777715 4.272802 3.761794 2.514712 8 C 2.855753 4.284883 5.122128 4.916592 3.805107 9 C 2.447448 3.753313 4.882469 5.087735 4.279746 10 C 1.397641 2.460942 3.710789 4.206370 3.735638 11 H 2.146583 2.674343 4.038075 4.829640 4.600039 12 C 3.751821 4.918927 6.152877 6.480650 5.708998 13 C 4.880758 6.152327 7.315044 7.471031 6.531566 14 C 5.087750 6.481090 7.472100 7.354815 6.231519 15 C 4.285454 5.714465 6.537114 6.235134 5.026922 16 H 4.933162 6.345456 7.000174 6.486372 5.178574 17 H 6.151788 7.554362 8.514692 8.326078 7.147439 18 H 5.847162 7.052406 8.268435 8.502002 7.599434 19 H 4.067503 5.001462 6.326458 6.874203 6.285517 20 C 3.822844 4.981110 5.172833 4.293652 2.922283 21 O 4.850690 6.070568 6.305224 5.411227 4.045239 22 H 4.119823 5.071321 5.013869 3.952611 2.657007 23 H 3.446276 3.890037 3.405725 2.117437 1.083794 24 H 3.895350 3.390269 2.172937 1.086603 2.128966 25 H 3.424549 2.136309 1.086221 2.176728 3.407831 26 H 2.166731 1.087335 2.139384 3.408583 3.894411 6 7 8 9 10 6 C 0.000000 7 C 1.421752 0.000000 8 C 2.471868 1.422401 0.000000 9 C 2.849252 2.470381 1.445136 0.000000 10 C 2.451790 2.823102 2.456233 1.397883 0.000000 11 H 3.436457 3.911426 3.440014 2.146912 1.088359 12 C 4.278684 3.775581 2.485067 1.429445 2.458799 13 C 5.115356 4.269083 2.847716 2.433688 3.708157 14 C 4.911427 3.758439 2.440301 2.807168 4.205049 15 C 3.804465 2.514323 1.431519 2.459090 3.740516 16 H 4.162357 2.749784 2.170819 3.440126 4.618487 17 H 5.882471 4.638786 3.422171 3.893840 5.291723 18 H 6.176706 5.355464 3.933965 3.422967 4.591571 19 H 4.890139 4.635058 3.460043 2.167454 2.671921 20 C 2.496696 1.485087 2.529601 3.842057 4.306934 21 O 3.600584 2.414593 3.003017 4.429467 5.145144 22 H 2.715791 2.193195 3.418750 4.605398 4.848280 23 H 2.185792 2.769788 4.181746 4.944549 4.626741 24 H 3.427025 4.640673 5.885948 6.150900 5.292837 25 H 3.937717 5.358991 6.183464 5.849261 4.594586 26 H 3.459302 4.637377 4.896981 4.070374 2.674784 11 12 13 14 15 11 H 0.000000 12 C 2.670705 0.000000 13 C 4.034196 1.368217 0.000000 14 C 4.827326 2.413705 1.422640 0.000000 15 C 4.604385 2.813063 2.435642 1.372034 0.000000 16 H 5.557996 3.894266 3.415792 2.131202 1.081433 17 H 5.894883 3.390306 2.172202 1.086717 2.128038 18 H 4.732914 2.135410 1.086432 2.177342 3.410211 19 H 2.420899 1.087341 2.140149 3.409893 3.900323 20 C 5.395000 5.013183 5.217726 4.348516 2.977383 21 O 6.220428 5.389541 5.304785 4.196668 2.894046 22 H 5.912536 5.851163 6.147499 5.323938 3.969712 23 H 5.564735 6.358210 7.014713 6.504008 5.198734 24 H 5.897504 7.553242 8.512597 8.324616 7.148958 25 H 4.737633 7.053227 8.268650 8.503114 7.604992 26 H 2.425868 5.002379 6.326924 6.875575 6.292191 16 17 18 19 20 16 H 0.000000 17 H 2.449054 0.000000 18 H 4.300306 2.494662 0.000000 19 H 4.981554 4.300340 2.476791 0.000000 20 C 2.628107 4.983168 6.275844 5.964858 0.000000 21 O 2.163437 4.599362 6.292938 6.420568 1.219620 22 H 3.605931 5.953475 7.209138 6.746093 1.109459 23 H 5.122475 7.317594 8.099603 7.048996 2.585236 24 H 7.297062 9.263409 9.554617 7.960412 4.920986 25 H 8.084926 9.556640 9.185005 7.116474 6.228703 26 H 7.038950 7.962105 7.116531 4.845974 5.938978 21 22 23 24 25 21 O 0.000000 22 H 2.008376 0.000000 23 H 3.593474 2.064783 0.000000 24 H 5.984643 4.406652 2.427620 0.000000 25 H 7.360188 6.007466 4.286863 2.495590 0.000000 26 H 6.993436 6.094403 4.977203 4.299986 2.476736 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9726353 0.4430456 0.3052489 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0286042055 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001905 -0.008161 -0.002416 Rot= 0.999998 -0.001254 -0.000500 -0.001737 Ang= -0.25 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) = -652.844508226 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296499 0.000139403 0.000199027 2 6 -0.000064887 0.000013887 -0.000013564 3 6 0.000020934 0.000010395 0.000034198 4 6 -0.000065317 -0.000010521 0.000039709 5 6 -0.000087086 -0.000276494 -0.000059395 6 6 -0.000363334 0.002248773 0.000291446 7 6 0.001544562 -0.003265705 0.000354755 8 6 -0.000035969 -0.000455454 -0.000602812 9 6 0.000035377 0.000091059 -0.000122586 10 6 -0.000027533 0.000127620 -0.000014871 11 1 -0.000006511 -0.000079874 0.000011134 12 6 0.000007444 0.000006182 0.000099630 13 6 -0.000022696 -0.000028112 -0.000161227 14 6 -0.000385912 -0.000011327 0.000283053 15 6 -0.000138660 -0.000277430 -0.000398292 16 1 -0.000334455 0.000065486 0.000264027 17 1 0.000004031 0.000058472 -0.000008565 18 1 -0.000031302 -0.000006504 0.000020785 19 1 0.000002385 -0.000003190 0.000011123 20 6 -0.002560541 0.004136886 -0.001684280 21 8 0.001100136 0.000170874 -0.000072481 22 1 0.001154050 -0.002700400 0.001531928 23 1 -0.000041046 0.000019976 -0.000021278 24 1 0.000001287 0.000024472 0.000003661 25 1 -0.000004179 0.000000821 -0.000002630 26 1 0.000002723 0.000000705 0.000017505 ------------------------------------------------------------------- Cartesian Forces: Max 0.004136886 RMS 0.000867917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003539144 RMS 0.000512330 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01072 0.01457 0.01570 0.01710 0.01789 Eigenvalues --- 0.01861 0.01913 0.01972 0.01992 0.02065 Eigenvalues --- 0.02102 0.02116 0.02155 0.02178 0.02214 Eigenvalues --- 0.02217 0.02279 0.02412 0.02491 0.02574 Eigenvalues --- 0.02793 0.04778 0.13596 0.13946 0.14598 Eigenvalues --- 0.15145 0.15383 0.15838 0.15927 0.15998 Eigenvalues --- 0.16017 0.16149 0.18838 0.21015 0.21231 Eigenvalues --- 0.21739 0.22118 0.22469 0.23002 0.23907 Eigenvalues --- 0.24202 0.24956 0.29476 0.29839 0.31882 Eigenvalues --- 0.33107 0.35005 0.35126 0.35137 0.35181 Eigenvalues --- 0.35194 0.35227 0.35272 0.35601 0.35981 Eigenvalues --- 0.36898 0.37159 0.39021 0.39140 0.40587 Eigenvalues --- 0.40879 0.41450 0.44009 0.45931 0.47876 Eigenvalues --- 0.48843 0.49218 0.49808 0.51060 0.59593 Eigenvalues --- 0.852491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.46071763D-04 EMin= 1.07194206D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01381297 RMS(Int)= 0.00049563 Iteration 2 RMS(Cart)= 0.00047586 RMS(Int)= 0.00012241 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00012241 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70093 0.00000 0.00000 -0.00003 -0.00003 2.70089 R2 2.72920 -0.00026 0.00000 0.00016 0.00016 2.72936 R3 2.64116 -0.00021 0.00000 -0.00025 -0.00025 2.64091 R4 2.58601 -0.00007 0.00000 -0.00030 -0.00030 2.58571 R5 2.05476 0.00001 0.00000 -0.00002 -0.00002 2.05474 R6 2.68787 -0.00007 0.00000 -0.00063 -0.00063 2.68724 R7 2.05266 -0.00000 0.00000 -0.00005 -0.00005 2.05261 R8 2.59256 0.00007 0.00000 0.00038 0.00038 2.59294 R9 2.05338 0.00000 0.00000 0.00004 0.00004 2.05342 R10 2.70765 -0.00009 0.00000 0.00038 0.00038 2.70804 R11 2.04807 -0.00003 0.00000 -0.00081 -0.00081 2.04726 R12 2.68672 0.00051 0.00000 0.00367 0.00367 2.69039 R13 2.68795 0.00136 0.00000 0.00303 0.00303 2.69098 R14 2.80641 -0.00005 0.00000 -0.00323 -0.00323 2.80318 R15 2.73091 0.00043 0.00000 0.00003 0.00003 2.73094 R16 2.70518 0.00026 0.00000 -0.00019 -0.00019 2.70499 R17 2.64162 0.00000 0.00000 -0.00030 -0.00030 2.64132 R18 2.70126 -0.00003 0.00000 -0.00022 -0.00022 2.70104 R19 2.05670 0.00001 0.00000 0.00006 0.00006 2.05676 R20 2.58555 -0.00019 0.00000 0.00001 0.00001 2.58557 R21 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R22 2.68840 -0.00025 0.00000 -0.00074 -0.00074 2.68766 R23 2.05306 0.00002 0.00000 -0.00000 -0.00000 2.05306 R24 2.59277 0.00029 0.00000 0.00078 0.00078 2.59355 R25 2.05360 0.00001 0.00000 0.00009 0.00009 2.05369 R26 2.04361 -0.00042 0.00000 -0.00079 -0.00079 2.04282 R27 2.30475 0.00022 0.00000 0.00124 0.00124 2.30599 R28 2.09657 -0.00010 0.00000 -0.00170 -0.00170 2.09488 A1 2.08948 0.00022 0.00000 0.00228 0.00228 2.09176 A2 2.11253 -0.00008 0.00000 -0.00257 -0.00256 2.10997 A3 2.08116 -0.00015 0.00000 0.00028 0.00027 2.08143 A4 2.11224 -0.00004 0.00000 0.00000 0.00000 2.11224 A5 2.06329 0.00004 0.00000 -0.00037 -0.00037 2.06292 A6 2.10765 0.00000 0.00000 0.00036 0.00036 2.10801 A7 2.08835 -0.00010 0.00000 -0.00148 -0.00148 2.08688 A8 2.10406 0.00005 0.00000 0.00080 0.00080 2.10486 A9 2.09072 0.00006 0.00000 0.00067 0.00067 2.09139 A10 2.11282 0.00002 0.00000 0.00106 0.00106 2.11388 A11 2.08408 -0.00001 0.00000 -0.00014 -0.00014 2.08394 A12 2.08623 -0.00001 0.00000 -0.00092 -0.00092 2.08531 A13 2.11837 0.00010 0.00000 0.00111 0.00110 2.11947 A14 2.07120 -0.00001 0.00000 -0.00276 -0.00276 2.06844 A15 2.09335 -0.00009 0.00000 0.00164 0.00164 2.09499 A16 2.04487 -0.00020 0.00000 -0.00308 -0.00308 2.04179 A17 2.08240 0.00046 0.00000 -0.00003 -0.00004 2.08236 A18 2.15568 -0.00027 0.00000 0.00307 0.00308 2.15876 A19 2.10678 -0.00032 0.00000 -0.00166 -0.00168 2.10510 A20 2.06597 -0.00134 0.00000 -0.00180 -0.00180 2.06417 A21 2.11026 0.00164 0.00000 0.00360 0.00360 2.11386 A22 2.07639 -0.00055 0.00000 0.00012 0.00011 2.07651 A23 2.15597 0.00118 0.00000 0.00172 0.00173 2.15770 A24 2.05049 -0.00062 0.00000 -0.00184 -0.00184 2.04864 A25 2.08597 0.00036 0.00000 0.00034 0.00034 2.08631 A26 2.08828 0.00035 0.00000 0.00179 0.00179 2.09008 A27 2.10893 -0.00071 0.00000 -0.00214 -0.00213 2.10680 A28 2.13289 0.00020 0.00000 0.00060 0.00059 2.13348 A29 2.07505 -0.00010 0.00000 -0.00036 -0.00036 2.07469 A30 2.07523 -0.00010 0.00000 -0.00025 -0.00025 2.07498 A31 2.10973 0.00010 0.00000 -0.00018 -0.00018 2.10955 A32 2.06417 -0.00006 0.00000 -0.00015 -0.00015 2.06402 A33 2.10928 -0.00004 0.00000 0.00033 0.00033 2.10961 A34 2.08953 -0.00019 0.00000 -0.00120 -0.00120 2.08833 A35 2.10263 0.00006 0.00000 0.00049 0.00049 2.10312 A36 2.09103 0.00013 0.00000 0.00070 0.00070 2.09173 A37 2.11644 0.00023 0.00000 0.00121 0.00121 2.11765 A38 2.08234 -0.00011 0.00000 -0.00023 -0.00023 2.08210 A39 2.08440 -0.00012 0.00000 -0.00097 -0.00097 2.08342 A40 2.11190 0.00014 0.00000 0.00022 0.00022 2.11212 A41 2.07423 -0.00011 0.00000 -0.00182 -0.00182 2.07241 A42 2.09684 -0.00002 0.00000 0.00162 0.00162 2.09846 A43 2.20187 0.00165 0.00000 0.00862 0.00778 2.20965 A44 2.00080 -0.00059 0.00000 -0.00057 -0.00141 1.99939 A45 2.07829 -0.00084 0.00000 -0.00331 -0.00415 2.07414 D1 -0.00557 0.00001 0.00000 -0.00300 -0.00301 -0.00857 D2 -3.14101 -0.00001 0.00000 -0.00155 -0.00155 3.14062 D3 3.12976 0.00002 0.00000 -0.00506 -0.00506 3.12471 D4 -0.00568 0.00001 0.00000 -0.00360 -0.00360 -0.00929 D5 0.02108 0.00001 0.00000 0.00540 0.00540 0.02648 D6 3.13980 -0.00003 0.00000 0.00381 0.00382 -3.13957 D7 -3.11436 -0.00000 0.00000 0.00743 0.00743 -3.10694 D8 0.00436 -0.00005 0.00000 0.00584 0.00584 0.01020 D9 -3.12199 -0.00006 0.00000 0.00510 0.00510 -3.11689 D10 0.01489 -0.00005 0.00000 0.00064 0.00064 0.01553 D11 0.01337 -0.00005 0.00000 0.00307 0.00307 0.01644 D12 -3.13293 -0.00003 0.00000 -0.00140 -0.00140 -3.13433 D13 -0.00857 -0.00001 0.00000 -0.00095 -0.00096 -0.00953 D14 -3.13989 -0.00001 0.00000 0.00058 0.00058 -3.13932 D15 3.12671 0.00000 0.00000 -0.00245 -0.00245 3.12427 D16 -0.00460 0.00000 0.00000 -0.00092 -0.00092 -0.00552 D17 0.00651 -0.00000 0.00000 0.00235 0.00235 0.00886 D18 -3.12373 -0.00001 0.00000 0.00265 0.00265 -3.12108 D19 3.13791 -0.00000 0.00000 0.00083 0.00083 3.13874 D20 0.00767 -0.00001 0.00000 0.00113 0.00113 0.00880 D21 0.01011 0.00002 0.00000 0.00033 0.00033 0.01044 D22 -3.10665 -0.00000 0.00000 0.00096 0.00096 -3.10569 D23 3.14034 0.00003 0.00000 0.00003 0.00003 3.14037 D24 0.02357 0.00000 0.00000 0.00066 0.00066 0.02424 D25 -0.02349 -0.00002 0.00000 -0.00411 -0.00411 -0.02760 D26 -3.14116 0.00001 0.00000 -0.00240 -0.00240 3.13962 D27 3.09296 0.00000 0.00000 -0.00481 -0.00481 3.08815 D28 -0.02471 0.00004 0.00000 -0.00310 -0.00310 -0.02781 D29 -0.03371 0.00018 0.00000 -0.01198 -0.01197 -0.04568 D30 3.08796 -0.00052 0.00000 -0.00350 -0.00352 3.08444 D31 3.08347 0.00013 0.00000 -0.01376 -0.01375 3.06972 D32 -0.07804 -0.00056 0.00000 -0.00529 -0.00530 -0.08334 D33 0.04494 -0.00022 0.00000 0.00928 0.00927 0.05421 D34 -3.12540 -0.00021 0.00000 0.00931 0.00930 -3.11610 D35 -3.07623 0.00053 0.00000 0.00065 0.00064 -3.07558 D36 0.03661 0.00054 0.00000 0.00068 0.00067 0.03729 D37 2.61799 0.00017 0.00000 0.00000 0.00000 2.61799 D38 -0.59641 0.00354 0.00000 0.07712 0.07712 -0.51929 D39 -0.54356 -0.00055 0.00000 0.00843 0.00844 -0.53513 D40 2.52522 0.00282 0.00000 0.08555 0.08555 2.61078 D41 -0.02716 0.00010 0.00000 -0.00046 -0.00047 -0.02762 D42 3.11474 0.00007 0.00000 -0.00029 -0.00029 3.11445 D43 3.14145 0.00006 0.00000 -0.00055 -0.00055 3.14090 D44 0.00016 0.00003 0.00000 -0.00037 -0.00037 -0.00021 D45 -3.11277 -0.00002 0.00000 0.00018 0.00018 -3.11259 D46 0.05092 -0.00006 0.00000 -0.00085 -0.00085 0.05007 D47 0.00047 -0.00000 0.00000 0.00024 0.00024 0.00071 D48 -3.11903 -0.00004 0.00000 -0.00079 -0.00079 -3.11982 D49 -0.00190 0.00003 0.00000 -0.00577 -0.00577 -0.00767 D50 -3.13878 0.00002 0.00000 -0.00130 -0.00130 -3.14008 D51 3.13939 0.00006 0.00000 -0.00594 -0.00595 3.13344 D52 0.00251 0.00005 0.00000 -0.00148 -0.00148 0.00103 D53 0.00028 -0.00003 0.00000 0.00031 0.00031 0.00059 D54 -3.14000 -0.00000 0.00000 -0.00046 -0.00046 -3.14046 D55 -3.14101 -0.00005 0.00000 0.00049 0.00049 -3.14052 D56 0.00190 -0.00003 0.00000 -0.00028 -0.00028 0.00162 D57 -0.00130 -0.00001 0.00000 -0.00010 -0.00010 -0.00140 D58 3.14076 0.00002 0.00000 -0.00042 -0.00042 3.14034 D59 3.13894 -0.00003 0.00000 0.00069 0.00069 3.13963 D60 -0.00218 -0.00000 0.00000 0.00037 0.00038 -0.00181 D61 0.00195 0.00003 0.00000 -0.00004 -0.00004 0.00191 D62 3.13870 0.00004 0.00000 0.00061 0.00061 3.13931 D63 -3.14011 0.00001 0.00000 0.00027 0.00027 -3.13984 D64 -0.00336 0.00002 0.00000 0.00093 0.00093 -0.00244 D65 -0.00153 -0.00003 0.00000 -0.00003 -0.00003 -0.00156 D66 3.11769 0.00001 0.00000 0.00096 0.00097 3.11865 D67 -3.13827 -0.00004 0.00000 -0.00069 -0.00069 -3.13896 D68 -0.01905 -0.00000 0.00000 0.00031 0.00031 -0.01874 Item Value Threshold Converged? Maximum Force 0.003517 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.087285 0.001800 NO RMS Displacement 0.013715 0.001200 NO Predicted change in Energy=-2.772247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015071 0.046525 -0.007089 2 6 0 0.000407 0.068591 1.421909 3 6 0 1.180294 0.104459 2.113882 4 6 0 2.411382 0.108285 1.402150 5 6 0 2.437473 0.086985 0.030440 6 6 0 1.229223 0.072849 -0.739956 7 6 0 1.200361 0.052983 -2.163218 8 6 0 -0.036202 -0.048255 -2.862113 9 6 0 -1.268158 -0.062352 -2.106762 10 6 0 -1.221138 -0.010341 -0.710797 11 1 0 -2.155284 -0.022992 -0.152401 12 6 0 -2.520179 -0.129797 -2.792963 13 6 0 -2.569920 -0.182094 -4.159281 14 6 0 -1.361077 -0.167548 -4.908471 15 6 0 -0.138130 -0.104100 -4.288805 16 1 0 0.770217 -0.115432 -4.874778 17 1 0 -1.407268 -0.211472 -5.993365 18 1 0 -3.524880 -0.234410 -4.674687 19 1 0 -3.432054 -0.137931 -2.200741 20 6 0 2.487477 0.155245 -2.893481 21 8 0 2.745615 -0.327441 -3.984103 22 1 0 3.272752 0.731813 -2.364501 23 1 0 3.398832 0.056698 -0.468110 24 1 0 3.346984 0.117389 1.954706 25 1 0 1.184090 0.118932 3.199973 26 1 0 -0.951860 0.048828 1.946376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429252 0.000000 3 C 2.435317 1.368300 0.000000 4 C 2.806678 2.411382 1.422025 0.000000 5 C 2.453165 2.806388 2.433421 1.372123 0.000000 6 C 1.444317 2.486698 2.854433 2.446911 1.433032 7 C 2.475118 3.780644 4.277457 3.765830 2.518678 8 C 2.856675 4.285771 5.124813 4.919259 3.808441 9 C 2.447592 3.752055 4.882272 5.087297 4.280378 10 C 1.397511 2.459032 3.709295 4.204024 3.734212 11 H 2.146267 2.670926 4.034645 4.825795 4.597711 12 C 3.750700 4.915064 6.150244 6.478885 5.709371 13 C 4.880596 6.149724 7.314287 7.471760 6.534535 14 C 5.087348 6.479437 7.473018 7.357409 6.235913 15 C 4.286131 5.715003 6.540347 6.239558 5.032507 16 H 4.933286 6.346238 7.004134 6.491787 5.184774 17 H 6.151445 7.552898 8.516029 8.329344 7.152436 18 H 5.846722 7.048968 8.266690 8.502035 7.602051 19 H 4.064715 4.994801 6.320481 6.869293 6.283320 20 C 3.821756 4.981527 5.175422 4.296561 2.925145 21 O 4.855706 6.076017 6.310483 5.414175 4.047624 22 H 4.103266 5.048267 4.982757 3.913873 2.617104 23 H 3.444906 3.888651 3.404538 2.115559 1.083365 24 H 3.893209 3.389075 2.172568 1.086625 2.128600 25 H 3.424686 2.136622 1.086194 2.176816 3.408508 26 H 2.166473 1.087322 2.139447 3.407509 3.893565 6 7 8 9 10 6 C 0.000000 7 C 1.423693 0.000000 8 C 2.473765 1.424006 0.000000 9 C 2.850148 2.471857 1.445153 0.000000 10 C 2.451945 2.824393 2.456352 1.397724 0.000000 11 H 3.436465 3.912737 3.440012 2.146641 1.088391 12 C 4.279476 3.777884 2.486276 1.429328 2.457070 13 C 5.117642 4.272534 2.849611 2.433466 3.706852 14 C 4.913650 3.761119 2.440718 2.805223 4.202947 15 C 3.807268 2.516814 1.431418 2.457645 3.739496 16 H 4.164480 2.750626 2.169251 3.437980 4.616847 17 H 5.884745 4.641087 3.422163 3.891950 5.289671 18 H 6.178836 5.358916 3.935855 3.422958 4.590192 19 H 4.889358 4.636500 3.460819 2.167255 2.669151 20 C 2.495528 1.483377 2.532065 3.843314 4.306431 21 O 3.603356 2.418296 3.012527 4.439038 5.152690 22 H 2.692469 2.190007 3.435885 4.617033 4.845676 23 H 2.186634 2.776091 4.188285 4.947742 4.626826 24 H 3.427551 4.644291 5.888560 6.150395 5.290459 25 H 3.940457 5.363621 6.185948 5.848745 4.593033 26 H 3.460358 4.639056 4.895857 4.066981 2.671438 11 12 13 14 15 11 H 0.000000 12 C 2.667793 0.000000 13 C 4.031417 1.368223 0.000000 14 C 4.824092 2.412533 1.422250 0.000000 15 C 4.602751 2.812892 2.436485 1.372447 0.000000 16 H 5.555893 3.893696 3.416561 2.132198 1.081013 17 H 5.891681 3.389368 2.171747 1.086765 2.127854 18 H 4.729859 2.135710 1.086430 2.177423 3.411152 19 H 2.416412 1.087341 2.140352 3.409050 3.900140 20 C 5.394489 5.016769 5.224299 4.356116 2.984627 21 O 6.228438 5.402450 5.320406 4.212475 2.908387 22 H 5.909881 5.872308 6.180071 5.362183 4.004475 23 H 5.563653 6.361951 7.021949 6.513358 5.208999 24 H 5.893604 7.551494 8.513535 8.327679 7.153776 25 H 4.733918 7.049735 8.266912 8.503341 7.607878 26 H 2.420383 4.995284 6.320640 6.870459 6.289915 16 17 18 19 20 16 H 0.000000 17 H 2.449878 0.000000 18 H 4.301401 2.494738 0.000000 19 H 4.980971 4.299903 2.477566 0.000000 20 C 2.635865 4.991272 6.282751 5.967134 0.000000 21 O 2.177257 4.614869 6.309095 6.432721 1.220279 22 H 3.644448 5.996752 7.244195 6.762966 1.108561 23 H 5.134002 7.327957 8.106654 7.049887 2.592818 24 H 7.303136 9.267303 9.554849 7.955394 4.923932 25 H 8.088747 9.557289 9.182022 7.109324 6.231397 26 H 7.037093 7.957050 7.109088 4.835786 5.938398 21 22 23 24 25 21 O 0.000000 22 H 2.005743 0.000000 23 H 3.596730 2.016922 0.000000 24 H 5.985731 4.363322 2.424131 0.000000 25 H 7.365362 5.975073 4.285299 2.495757 0.000000 26 H 6.998821 6.074329 4.975774 4.299399 2.477641 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9701386 0.4430195 0.3049298 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7332783909 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001293 0.001859 -0.003279 Rot= 0.999999 -0.000684 -0.000174 -0.001454 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.844781065 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024532 -0.000010969 0.000021608 2 6 0.000005648 0.000004649 -0.000004228 3 6 -0.000005436 0.000006789 0.000002271 4 6 0.000002079 -0.000011684 0.000001144 5 6 -0.000043430 -0.000001368 0.000022565 6 6 -0.000204174 0.002286529 -0.000058037 7 6 -0.000148386 -0.002201125 -0.000545391 8 6 0.000004674 0.000029402 -0.000008635 9 6 0.000002732 0.000000425 -0.000007805 10 6 0.000000816 0.000001824 0.000023171 11 1 0.000003233 0.000006564 -0.000001039 12 6 0.000011716 -0.000009162 0.000010690 13 6 0.000012066 0.000006006 -0.000007363 14 6 -0.000003269 0.000000025 -0.000026005 15 6 0.000055695 -0.000034835 0.000050689 16 1 0.000049801 0.000021284 -0.000019121 17 1 0.000003335 -0.000006962 0.000003587 18 1 0.000000990 0.000003187 0.000003136 19 1 0.000000979 -0.000001875 0.000000759 20 6 0.001367181 -0.002487403 0.001863939 21 8 -0.001100290 0.002443137 -0.001310123 22 1 -0.000005673 -0.000054771 -0.000017900 23 1 0.000022086 0.000005518 0.000002669 24 1 0.000001212 0.000000340 -0.000008723 25 1 -0.000010830 0.000003410 0.000000039 26 1 0.000001779 0.000001067 0.000008102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002487403 RMS 0.000629260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003162070 RMS 0.000355970 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-04 DEPred=-2.77D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.0773D+00 3.6096D-01 Trust test= 9.84D-01 RLast= 1.20D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01072 0.01456 0.01576 0.01711 0.01788 Eigenvalues --- 0.01862 0.01913 0.01972 0.01992 0.02065 Eigenvalues --- 0.02102 0.02115 0.02155 0.02179 0.02215 Eigenvalues --- 0.02217 0.02282 0.02413 0.02491 0.02574 Eigenvalues --- 0.02793 0.04716 0.13598 0.13946 0.14598 Eigenvalues --- 0.15143 0.15388 0.15838 0.15927 0.15997 Eigenvalues --- 0.16017 0.16150 0.18840 0.21015 0.21255 Eigenvalues --- 0.21737 0.22121 0.22470 0.23011 0.23917 Eigenvalues --- 0.24202 0.24958 0.29586 0.29878 0.31922 Eigenvalues --- 0.33112 0.35005 0.35126 0.35137 0.35181 Eigenvalues --- 0.35194 0.35227 0.35272 0.35603 0.35984 Eigenvalues --- 0.36898 0.37185 0.39021 0.39144 0.40587 Eigenvalues --- 0.40884 0.41453 0.44014 0.45940 0.47900 Eigenvalues --- 0.48842 0.49227 0.49811 0.51062 0.60192 Eigenvalues --- 0.852491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.27077604D-06 EMin= 1.07189271D-02 Quartic linear search produced a step of 0.00218. Iteration 1 RMS(Cart)= 0.00077683 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70089 -0.00000 -0.00000 -0.00006 -0.00006 2.70083 R2 2.72936 0.00006 0.00000 0.00016 0.00016 2.72952 R3 2.64091 0.00001 -0.00000 -0.00003 -0.00003 2.64089 R4 2.58571 -0.00002 -0.00000 0.00001 0.00001 2.58572 R5 2.05474 0.00000 -0.00000 0.00001 0.00001 2.05475 R6 2.68724 0.00000 -0.00000 -0.00002 -0.00002 2.68722 R7 2.05261 0.00000 -0.00000 -0.00000 -0.00000 2.05261 R8 2.59294 0.00000 0.00000 0.00003 0.00003 2.59297 R9 2.05342 -0.00000 0.00000 -0.00001 -0.00001 2.05341 R10 2.70804 -0.00000 0.00000 -0.00008 -0.00008 2.70796 R11 2.04726 0.00002 -0.00000 0.00008 0.00007 2.04734 R12 2.69039 0.00002 0.00001 -0.00012 -0.00011 2.69028 R13 2.69098 -0.00015 0.00001 0.00000 0.00001 2.69099 R14 2.80318 -0.00004 -0.00001 -0.00002 -0.00003 2.80315 R15 2.73094 -0.00005 0.00000 -0.00007 -0.00007 2.73088 R16 2.70499 -0.00005 -0.00000 -0.00001 -0.00001 2.70498 R17 2.64132 0.00001 -0.00000 0.00005 0.00005 2.64136 R18 2.70104 -0.00001 -0.00000 -0.00004 -0.00004 2.70100 R19 2.05676 -0.00000 0.00000 -0.00001 -0.00001 2.05675 R20 2.58557 0.00003 0.00000 0.00003 0.00003 2.58560 R21 2.05478 -0.00000 -0.00000 0.00000 0.00000 2.05478 R22 2.68766 0.00002 -0.00000 -0.00000 -0.00001 2.68766 R23 2.05306 -0.00000 -0.00000 -0.00000 -0.00000 2.05305 R24 2.59355 -0.00000 0.00000 0.00001 0.00001 2.59356 R25 2.05369 -0.00000 0.00000 -0.00001 -0.00001 2.05368 R26 2.04282 0.00005 -0.00000 0.00004 0.00003 2.04285 R27 2.30599 -0.00003 0.00000 -0.00000 0.00000 2.30599 R28 2.09488 -0.00004 -0.00000 -0.00013 -0.00014 2.09474 A1 2.09176 0.00001 0.00000 -0.00002 -0.00002 2.09174 A2 2.10997 -0.00001 -0.00001 0.00004 0.00003 2.11001 A3 2.08143 0.00000 0.00000 -0.00001 -0.00001 2.08142 A4 2.11224 0.00000 0.00000 0.00005 0.00005 2.11228 A5 2.06292 0.00001 -0.00000 0.00008 0.00008 2.06299 A6 2.10801 -0.00001 0.00000 -0.00012 -0.00012 2.10788 A7 2.08688 -0.00000 -0.00000 -0.00001 -0.00001 2.08686 A8 2.10486 -0.00001 0.00000 -0.00015 -0.00015 2.10471 A9 2.09139 0.00001 0.00000 0.00017 0.00017 2.09156 A10 2.11388 0.00001 0.00000 -0.00003 -0.00003 2.11385 A11 2.08394 0.00000 -0.00000 0.00013 0.00013 2.08407 A12 2.08531 -0.00001 -0.00000 -0.00010 -0.00010 2.08521 A13 2.11947 0.00001 0.00000 0.00008 0.00008 2.11955 A14 2.06844 -0.00002 -0.00001 -0.00010 -0.00011 2.06833 A15 2.09499 0.00001 0.00000 0.00003 0.00003 2.09503 A16 2.04179 -0.00003 -0.00001 -0.00005 -0.00006 2.04173 A17 2.08236 -0.00003 -0.00000 0.00000 0.00000 2.08236 A18 2.15876 0.00006 0.00001 0.00006 0.00007 2.15883 A19 2.10510 0.00001 -0.00000 -0.00000 -0.00001 2.10509 A20 2.06417 0.00035 -0.00000 0.00096 0.00096 2.06512 A21 2.11386 -0.00037 0.00001 -0.00095 -0.00094 2.11292 A22 2.07651 0.00007 0.00000 0.00004 0.00004 2.07655 A23 2.15770 -0.00016 0.00000 -0.00015 -0.00015 2.15755 A24 2.04864 0.00008 -0.00000 0.00012 0.00011 2.04876 A25 2.08631 -0.00002 0.00000 0.00001 0.00001 2.08632 A26 2.09008 -0.00004 0.00000 -0.00006 -0.00005 2.09002 A27 2.10680 0.00006 -0.00000 0.00005 0.00005 2.10685 A28 2.13348 -0.00002 0.00000 -0.00003 -0.00003 2.13345 A29 2.07469 0.00001 -0.00000 0.00003 0.00003 2.07472 A30 2.07498 0.00001 -0.00000 0.00000 -0.00000 2.07498 A31 2.10955 -0.00001 -0.00000 -0.00002 -0.00002 2.10953 A32 2.06402 0.00000 -0.00000 0.00003 0.00003 2.06406 A33 2.10961 0.00000 0.00000 -0.00002 -0.00002 2.10959 A34 2.08833 0.00002 -0.00000 0.00006 0.00006 2.08839 A35 2.10312 -0.00001 0.00000 -0.00007 -0.00007 2.10305 A36 2.09173 -0.00001 0.00000 0.00001 0.00002 2.09175 A37 2.11765 -0.00003 0.00000 -0.00004 -0.00004 2.11761 A38 2.08210 0.00002 -0.00000 0.00004 0.00004 2.08214 A39 2.08342 0.00001 -0.00000 0.00000 0.00000 2.08343 A40 2.11212 -0.00003 0.00000 -0.00006 -0.00006 2.11206 A41 2.07241 0.00000 -0.00000 0.00007 0.00006 2.07248 A42 2.09846 0.00002 0.00000 -0.00000 0.00000 2.09846 A43 2.20965 -0.00025 0.00002 -0.00089 -0.00088 2.20877 A44 1.99939 0.00015 -0.00000 0.00068 0.00068 2.00007 A45 2.07414 0.00011 -0.00001 0.00020 0.00019 2.07433 D1 -0.00857 0.00002 -0.00001 -0.00012 -0.00013 -0.00870 D2 3.14062 -0.00001 -0.00000 -0.00015 -0.00015 3.14047 D3 3.12471 0.00008 -0.00001 0.00010 0.00009 3.12480 D4 -0.00929 0.00005 -0.00001 0.00008 0.00007 -0.00922 D5 0.02648 -0.00003 0.00001 0.00013 0.00014 0.02662 D6 -3.13957 -0.00007 0.00001 0.00052 0.00053 -3.13904 D7 -3.10694 -0.00009 0.00002 -0.00009 -0.00008 -3.10702 D8 0.01020 -0.00013 0.00001 0.00030 0.00031 0.01051 D9 -3.11689 -0.00016 0.00001 -0.00032 -0.00031 -3.11720 D10 0.01553 -0.00003 0.00000 -0.00020 -0.00020 0.01533 D11 0.01644 -0.00010 0.00001 -0.00010 -0.00009 0.01635 D12 -3.13433 0.00003 -0.00000 0.00002 0.00002 -3.13431 D13 -0.00953 0.00000 -0.00000 -0.00003 -0.00004 -0.00957 D14 -3.13932 -0.00001 0.00000 -0.00011 -0.00011 -3.13943 D15 3.12427 0.00003 -0.00001 -0.00001 -0.00001 3.12425 D16 -0.00552 0.00002 -0.00000 -0.00009 -0.00009 -0.00561 D17 0.00886 -0.00001 0.00001 0.00019 0.00020 0.00906 D18 -3.12108 -0.00000 0.00001 -0.00006 -0.00006 -3.12113 D19 3.13874 0.00000 0.00000 0.00027 0.00027 3.13901 D20 0.00880 0.00001 0.00000 0.00001 0.00002 0.00882 D21 0.01044 -0.00000 0.00000 -0.00018 -0.00018 0.01026 D22 -3.10569 0.00002 0.00000 -0.00043 -0.00043 -3.10612 D23 3.14037 -0.00001 0.00000 0.00007 0.00007 3.14044 D24 0.02424 0.00001 0.00000 -0.00017 -0.00017 0.02407 D25 -0.02760 0.00002 -0.00001 0.00002 0.00001 -0.02758 D26 3.13962 0.00007 -0.00001 -0.00039 -0.00039 3.13923 D27 3.08815 0.00000 -0.00001 0.00027 0.00026 3.08841 D28 -0.02781 0.00004 -0.00001 -0.00014 -0.00015 -0.02796 D29 -0.04568 0.00036 -0.00003 -0.00014 -0.00017 -0.04585 D30 3.08444 -0.00045 -0.00001 0.00024 0.00024 3.08468 D31 3.06972 0.00032 -0.00003 0.00028 0.00025 3.06997 D32 -0.08334 -0.00049 -0.00001 0.00066 0.00065 -0.08269 D33 0.05421 -0.00037 0.00002 -0.00020 -0.00018 0.05403 D34 -3.11610 -0.00031 0.00002 0.00011 0.00013 -3.11597 D35 -3.07558 0.00046 0.00000 -0.00062 -0.00061 -3.07620 D36 0.03729 0.00052 0.00000 -0.00030 -0.00030 0.03698 D37 2.61799 0.00316 0.00000 0.00000 0.00000 2.61799 D38 -0.51929 0.00044 0.00017 0.00104 0.00121 -0.51808 D39 -0.53513 0.00235 0.00002 0.00040 0.00042 -0.53471 D40 2.61078 -0.00037 0.00019 0.00144 0.00162 2.61240 D41 -0.02762 0.00014 -0.00000 0.00041 0.00040 -0.02722 D42 3.11445 0.00009 -0.00000 0.00035 0.00035 3.11480 D43 3.14090 0.00009 -0.00000 0.00012 0.00012 3.14102 D44 -0.00021 0.00003 -0.00000 0.00006 0.00006 -0.00015 D45 -3.11259 -0.00008 0.00000 -0.00039 -0.00039 -3.11299 D46 0.05007 -0.00006 -0.00000 -0.00079 -0.00079 0.04928 D47 0.00071 -0.00002 0.00000 -0.00009 -0.00009 0.00062 D48 -3.11982 -0.00000 -0.00000 -0.00048 -0.00048 -3.12030 D49 -0.00767 0.00009 -0.00001 -0.00026 -0.00027 -0.00793 D50 -3.14008 -0.00004 -0.00000 -0.00038 -0.00038 -3.14046 D51 3.13344 0.00015 -0.00001 -0.00020 -0.00021 3.13323 D52 0.00103 0.00002 -0.00000 -0.00032 -0.00032 0.00071 D53 0.00059 -0.00002 0.00000 0.00000 0.00000 0.00059 D54 -3.14046 0.00000 -0.00000 -0.00003 -0.00003 -3.14049 D55 -3.14052 -0.00008 0.00000 -0.00006 -0.00005 -3.14057 D56 0.00162 -0.00005 -0.00000 -0.00009 -0.00009 0.00153 D57 -0.00140 -0.00000 -0.00000 -0.00004 -0.00004 -0.00144 D58 3.14034 0.00001 -0.00000 0.00000 0.00000 3.14035 D59 3.13963 -0.00003 0.00000 -0.00000 -0.00000 3.13963 D60 -0.00181 -0.00002 0.00000 0.00004 0.00004 -0.00177 D61 0.00191 0.00001 -0.00000 0.00001 0.00001 0.00192 D62 3.13931 0.00000 0.00000 0.00007 0.00007 3.13938 D63 -3.13984 0.00000 0.00000 -0.00003 -0.00003 -3.13986 D64 -0.00244 -0.00001 0.00000 0.00003 0.00003 -0.00241 D65 -0.00156 -0.00000 -0.00000 0.00005 0.00005 -0.00151 D66 3.11865 -0.00002 0.00000 0.00045 0.00046 3.11911 D67 -3.13896 0.00001 -0.00000 -0.00000 -0.00000 -3.13896 D68 -0.01874 -0.00001 0.00000 0.00040 0.00040 -0.01835 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.005172 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-6.440499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015121 0.046342 -0.006877 2 6 0 0.000325 0.068679 1.422084 3 6 0 1.180169 0.104671 2.114133 4 6 0 2.411286 0.108311 1.402472 5 6 0 2.437407 0.086939 0.030749 6 6 0 1.229269 0.072687 -0.739742 7 6 0 1.200450 0.053208 -2.162953 8 6 0 -0.036101 -0.047871 -2.861902 9 6 0 -1.268060 -0.062442 -2.106633 10 6 0 -1.221141 -0.010540 -0.710637 11 1 0 -2.155327 -0.023190 -0.152314 12 6 0 -2.519971 -0.130169 -2.792966 13 6 0 -2.569531 -0.182294 -4.159314 14 6 0 -1.360649 -0.167236 -4.908422 15 6 0 -0.137781 -0.103471 -4.288617 16 1 0 0.770636 -0.113988 -4.874530 17 1 0 -1.406716 -0.210960 -5.993326 18 1 0 -3.524449 -0.234826 -4.674773 19 1 0 -3.431926 -0.138695 -2.200870 20 6 0 2.486920 0.155099 -2.894373 21 8 0 2.742878 -0.327895 -3.985375 22 1 0 3.273715 0.730081 -2.366078 23 1 0 3.398872 0.056914 -0.467698 24 1 0 3.346926 0.117568 1.954948 25 1 0 1.183725 0.119451 3.200220 26 1 0 -0.951920 0.049044 1.946609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429219 0.000000 3 C 2.435325 1.368306 0.000000 4 C 2.806699 2.411367 1.422014 0.000000 5 C 2.453153 2.806335 2.433403 1.372138 0.000000 6 C 1.444400 2.486727 2.854477 2.446940 1.432989 7 C 2.475140 3.780612 4.277444 3.765822 2.518636 8 C 2.856655 4.285725 5.124793 4.919246 3.808391 9 C 2.447584 3.752045 4.882277 5.087295 4.280328 10 C 1.397497 2.459015 3.709298 4.204032 3.734184 11 H 2.146268 2.670955 4.034683 4.825827 4.597700 12 C 3.750696 4.915087 6.150270 6.478880 5.709300 13 C 4.880575 6.149728 7.314283 7.471711 6.534412 14 C 5.087357 6.479446 7.473017 7.357364 6.235804 15 C 4.286115 5.714964 6.540300 6.239478 5.032372 16 H 4.933271 6.346187 7.004066 6.491680 5.184618 17 H 6.151447 7.552898 8.516014 8.329280 7.152307 18 H 5.846681 7.048958 8.266676 8.501976 7.601920 19 H 4.064775 4.994912 6.320593 6.869368 6.283319 20 C 3.822259 4.982210 5.176415 4.297765 2.926334 21 O 4.855415 6.076140 6.311352 5.415637 4.049030 22 H 4.104848 5.050021 4.984613 3.915655 2.618745 23 H 3.444970 3.888642 3.404523 2.115539 1.083405 24 H 3.893224 3.389111 2.172634 1.086617 2.128545 25 H 3.424624 2.136535 1.086193 2.176908 3.408566 26 H 2.166497 1.087328 2.139384 3.407456 3.893520 6 7 8 9 10 6 C 0.000000 7 C 1.423636 0.000000 8 C 2.473713 1.424010 0.000000 9 C 2.850142 2.471859 1.445118 0.000000 10 C 2.451996 2.824427 2.456349 1.397748 0.000000 11 H 3.436532 3.912766 3.439998 2.146659 1.088387 12 C 4.279449 3.777840 2.486189 1.429308 2.457105 13 C 5.117555 4.272432 2.849494 2.433452 3.706889 14 C 4.913567 3.761040 2.440681 2.805277 4.203025 15 C 3.807147 2.516716 1.431414 2.457695 3.739551 16 H 4.164333 2.750517 2.169301 3.438050 4.616912 17 H 5.884642 4.640997 3.422134 3.892000 5.289745 18 H 6.178743 5.358812 3.935737 3.422915 4.590196 19 H 4.889408 4.636503 3.460757 2.167258 2.669229 20 C 2.496179 1.483362 2.531380 3.842881 4.306490 21 O 3.603555 2.417757 3.010537 4.437089 5.151511 22 H 2.693863 2.190399 3.435977 4.617698 4.846931 23 H 2.186649 2.776142 4.188344 4.947789 4.626888 24 H 3.427512 4.644202 5.888487 6.150361 5.290463 25 H 3.940503 5.363608 6.185894 5.848678 4.592938 26 H 3.460437 4.639096 4.895905 4.067081 2.671514 11 12 13 14 15 11 H 0.000000 12 C 2.667855 0.000000 13 C 4.031492 1.368239 0.000000 14 C 4.824192 2.412583 1.422247 0.000000 15 C 4.602818 2.812919 2.436460 1.372454 0.000000 16 H 5.555971 3.893747 3.416565 2.132219 1.081030 17 H 5.891782 3.389420 2.171765 1.086761 2.127858 18 H 4.729896 2.135679 1.086428 2.177428 3.411142 19 H 2.416532 1.087341 2.140357 3.409082 3.900168 20 C 5.394546 5.016037 5.223180 4.354777 2.983259 21 O 6.227167 5.399863 5.317250 4.209128 2.905258 22 H 5.911232 5.872740 6.179940 5.361532 4.003657 23 H 5.563722 6.361963 7.021900 6.513318 5.208940 24 H 5.893653 7.551460 8.513435 8.327558 7.153611 25 H 4.733825 7.049678 8.266845 8.503300 7.607808 26 H 2.420513 4.995445 6.320797 6.870610 6.290001 16 17 18 19 20 16 H 0.000000 17 H 2.449891 0.000000 18 H 4.301425 2.494784 0.000000 19 H 4.981023 4.299932 2.477498 0.000000 20 C 2.634210 4.989780 6.281594 5.966573 0.000000 21 O 2.173958 4.611363 6.305816 6.430276 1.220280 22 H 3.642827 5.995741 7.244042 6.763704 1.108488 23 H 5.133907 7.327891 8.106600 7.049960 2.594233 24 H 7.302921 9.267151 9.554746 7.955459 4.925132 25 H 8.088679 9.557240 9.181935 7.109335 6.232467 26 H 7.037166 7.957198 7.109232 4.836037 5.939021 21 22 23 24 25 21 O 0.000000 22 H 2.005797 0.000000 23 H 3.598951 2.018085 0.000000 24 H 5.987549 4.364837 2.423962 0.000000 25 H 7.366400 5.977007 4.285372 2.496026 0.000000 26 H 6.998717 6.076107 4.975774 4.299400 2.477394 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704970 0.4429912 0.3049522 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7628207391 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000103 -0.000020 0.000011 Rot= 1.000000 -0.000002 -0.000026 0.000007 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) = -652.844781654 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008418 0.000000630 -0.000020013 2 6 0.000006520 -0.000004699 0.000018761 3 6 -0.000016915 -0.000000268 0.000002506 4 6 0.000002815 0.000002209 -0.000016946 5 6 0.000007436 0.000001359 0.000013812 6 6 -0.000208039 0.002325443 -0.000026750 7 6 -0.000186073 -0.002159267 -0.000619286 8 6 0.000002634 0.000001228 0.000001577 9 6 -0.000007834 0.000005099 -0.000002283 10 6 0.000000619 0.000001133 0.000000826 11 1 0.000001768 -0.000000993 0.000001386 12 6 0.000002696 -0.000006321 -0.000001623 13 6 0.000000228 -0.000003401 -0.000001266 14 6 -0.000008919 0.000006456 -0.000002776 15 6 0.000003729 0.000002812 0.000009277 16 1 -0.000008398 -0.000000216 -0.000002783 17 1 -0.000000434 -0.000002777 0.000001034 18 1 -0.000000832 0.000000851 -0.000001220 19 1 0.000001114 0.000001504 0.000000844 20 6 0.001332314 -0.002680058 0.001981557 21 8 -0.000941590 0.002504436 -0.001327553 22 1 0.000002447 0.000001662 -0.000000940 23 1 0.000001279 0.000002805 -0.000009289 24 1 -0.000001111 -0.000000376 0.000004428 25 1 0.000006984 -0.000000768 0.000000161 26 1 -0.000000857 0.000001517 -0.000003439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680058 RMS 0.000643908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003176832 RMS 0.000353089 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 26 out of 61 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= -5.89D-07 DEPred=-6.44D-07 R= 9.14D-01 Trust test= 9.14D-01 RLast= 3.47D-03 DXMaxT set to 6.41D-01 ITU= 0 1 0 Eigenvalues --- 0.01050 0.01458 0.01577 0.01713 0.01788 Eigenvalues --- 0.01861 0.01913 0.01966 0.01995 0.02061 Eigenvalues --- 0.02099 0.02118 0.02156 0.02179 0.02215 Eigenvalues --- 0.02220 0.02281 0.02412 0.02490 0.02574 Eigenvalues --- 0.02793 0.04741 0.13653 0.13947 0.14599 Eigenvalues --- 0.15100 0.15483 0.15836 0.15929 0.15997 Eigenvalues --- 0.16017 0.16132 0.19019 0.21000 0.21291 Eigenvalues --- 0.21764 0.22147 0.22468 0.23048 0.23915 Eigenvalues --- 0.24206 0.24956 0.29633 0.29989 0.32255 Eigenvalues --- 0.33139 0.35005 0.35126 0.35137 0.35181 Eigenvalues --- 0.35194 0.35228 0.35272 0.35636 0.35977 Eigenvalues --- 0.36893 0.37524 0.39043 0.39223 0.40592 Eigenvalues --- 0.40874 0.41450 0.44020 0.45944 0.47840 Eigenvalues --- 0.48854 0.49289 0.49812 0.51061 0.63191 Eigenvalues --- 0.852481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.26769578D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04204 -0.04204 Iteration 1 RMS(Cart)= 0.00014584 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70083 0.00001 -0.00000 0.00004 0.00004 2.70087 R2 2.72952 -0.00001 0.00001 -0.00003 -0.00002 2.72950 R3 2.64089 -0.00001 -0.00000 -0.00001 -0.00001 2.64088 R4 2.58572 -0.00001 0.00000 -0.00002 -0.00002 2.58571 R5 2.05475 -0.00000 0.00000 -0.00000 -0.00000 2.05475 R6 2.68722 0.00001 -0.00000 0.00002 0.00002 2.68724 R7 2.05261 0.00000 -0.00000 0.00000 0.00000 2.05261 R8 2.59297 -0.00001 0.00000 -0.00002 -0.00002 2.59295 R9 2.05341 0.00000 -0.00000 0.00000 0.00000 2.05341 R10 2.70796 0.00000 -0.00000 0.00002 0.00002 2.70798 R11 2.04734 0.00001 0.00000 0.00001 0.00001 2.04735 R12 2.69028 -0.00000 -0.00000 0.00001 0.00000 2.69028 R13 2.69099 0.00002 0.00000 -0.00000 -0.00000 2.69099 R14 2.80315 0.00001 -0.00000 0.00001 0.00001 2.80316 R15 2.73088 0.00001 -0.00000 0.00001 0.00001 2.73088 R16 2.70498 0.00000 -0.00000 -0.00001 -0.00001 2.70497 R17 2.64136 -0.00000 0.00000 0.00000 0.00001 2.64137 R18 2.70100 -0.00000 -0.00000 -0.00000 -0.00000 2.70100 R19 2.05675 -0.00000 -0.00000 -0.00000 -0.00000 2.05675 R20 2.58560 -0.00000 0.00000 0.00000 0.00000 2.58560 R21 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05477 R22 2.68766 -0.00001 -0.00000 -0.00001 -0.00001 2.68764 R23 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R24 2.59356 0.00001 0.00000 0.00002 0.00002 2.59358 R25 2.05368 -0.00000 -0.00000 -0.00000 -0.00000 2.05368 R26 2.04285 -0.00001 0.00000 -0.00001 -0.00001 2.04285 R27 2.30599 -0.00000 0.00000 -0.00000 -0.00000 2.30599 R28 2.09474 0.00000 -0.00001 0.00001 -0.00000 2.09474 A1 2.09174 0.00000 -0.00000 0.00001 0.00001 2.09175 A2 2.11001 -0.00000 0.00000 -0.00002 -0.00002 2.10999 A3 2.08142 0.00000 -0.00000 0.00001 0.00001 2.08142 A4 2.11228 -0.00000 0.00000 -0.00001 -0.00001 2.11227 A5 2.06299 -0.00000 0.00000 -0.00003 -0.00003 2.06297 A6 2.10788 0.00000 -0.00001 0.00004 0.00003 2.10792 A7 2.08686 -0.00000 -0.00000 -0.00001 -0.00001 2.08685 A8 2.10471 0.00001 -0.00001 0.00006 0.00005 2.10476 A9 2.09156 -0.00001 0.00001 -0.00005 -0.00004 2.09152 A10 2.11385 0.00000 -0.00000 0.00002 0.00002 2.11387 A11 2.08407 -0.00001 0.00001 -0.00005 -0.00004 2.08403 A12 2.08521 0.00000 -0.00000 0.00003 0.00002 2.08523 A13 2.11955 -0.00000 0.00000 -0.00001 -0.00001 2.11954 A14 2.06833 0.00001 -0.00000 0.00004 0.00003 2.06836 A15 2.09503 -0.00001 0.00000 -0.00002 -0.00002 2.09501 A16 2.04173 0.00000 -0.00000 -0.00000 -0.00001 2.04172 A17 2.08236 0.00002 0.00000 0.00000 0.00000 2.08236 A18 2.15883 -0.00002 0.00000 0.00000 0.00000 2.15883 A19 2.10509 -0.00001 -0.00000 0.00000 0.00000 2.10509 A20 2.06512 -0.00004 0.00004 -0.00013 -0.00009 2.06503 A21 2.11292 0.00004 -0.00004 0.00013 0.00009 2.11301 A22 2.07655 0.00001 0.00000 0.00000 0.00000 2.07655 A23 2.15755 0.00001 -0.00001 0.00003 0.00002 2.15757 A24 2.04876 -0.00002 0.00000 -0.00003 -0.00002 2.04873 A25 2.08632 0.00000 0.00000 -0.00001 -0.00001 2.08631 A26 2.09002 0.00001 -0.00000 0.00001 0.00001 2.09003 A27 2.10685 -0.00001 0.00000 -0.00000 0.00000 2.10685 A28 2.13345 0.00000 -0.00000 0.00000 0.00000 2.13346 A29 2.07472 -0.00000 0.00000 -0.00001 -0.00001 2.07471 A30 2.07498 0.00000 -0.00000 0.00001 0.00001 2.07499 A31 2.10953 0.00000 -0.00000 0.00001 0.00001 2.10954 A32 2.06406 -0.00000 0.00000 -0.00002 -0.00001 2.06404 A33 2.10959 -0.00000 -0.00000 0.00001 0.00000 2.10960 A34 2.08839 -0.00000 0.00000 -0.00002 -0.00002 2.08837 A35 2.10305 0.00000 -0.00000 0.00002 0.00001 2.10306 A36 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A37 2.11761 0.00000 -0.00000 0.00001 0.00000 2.11761 A38 2.08214 -0.00000 0.00000 -0.00000 0.00000 2.08214 A39 2.08343 -0.00000 0.00000 -0.00001 -0.00001 2.08342 A40 2.11206 0.00001 -0.00000 0.00002 0.00001 2.11207 A41 2.07248 0.00000 0.00000 0.00003 0.00003 2.07251 A42 2.09846 -0.00001 0.00000 -0.00005 -0.00005 2.09841 A43 2.20877 0.00002 -0.00004 0.00007 0.00004 2.20881 A44 2.00007 -0.00000 0.00003 -0.00002 0.00001 2.00008 A45 2.07433 -0.00001 0.00001 -0.00005 -0.00005 2.07429 D1 -0.00870 0.00002 -0.00001 0.00009 0.00008 -0.00862 D2 3.14047 -0.00000 -0.00001 0.00001 0.00001 3.14047 D3 3.12480 0.00007 0.00000 0.00005 0.00005 3.12485 D4 -0.00922 0.00005 0.00000 -0.00003 -0.00002 -0.00924 D5 0.02662 -0.00004 0.00001 -0.00011 -0.00011 0.02651 D6 -3.13904 -0.00008 0.00002 -0.00010 -0.00007 -3.13911 D7 -3.10702 -0.00009 -0.00000 -0.00008 -0.00008 -3.10710 D8 0.01051 -0.00013 0.00001 -0.00006 -0.00004 0.01047 D9 -3.11720 -0.00016 -0.00001 0.00001 -0.00001 -3.11721 D10 0.01533 -0.00003 -0.00001 -0.00003 -0.00004 0.01528 D11 0.01635 -0.00010 -0.00000 -0.00003 -0.00004 0.01631 D12 -3.13431 0.00003 0.00000 -0.00007 -0.00007 -3.13438 D13 -0.00957 0.00000 -0.00000 0.00001 0.00001 -0.00956 D14 -3.13943 -0.00001 -0.00000 -0.00002 -0.00002 -3.13945 D15 3.12425 0.00003 -0.00000 0.00008 0.00008 3.12433 D16 -0.00561 0.00002 -0.00000 0.00006 0.00006 -0.00556 D17 0.00906 -0.00002 0.00001 -0.00007 -0.00006 0.00899 D18 -3.12113 -0.00000 -0.00000 -0.00004 -0.00004 -3.12117 D19 3.13901 -0.00000 0.00001 -0.00005 -0.00004 3.13897 D20 0.00882 0.00001 0.00000 -0.00001 -0.00001 0.00880 D21 0.01026 0.00000 -0.00001 0.00004 0.00003 0.01029 D22 -3.10612 0.00003 -0.00002 0.00000 -0.00002 -3.10613 D23 3.14044 -0.00001 0.00000 0.00000 0.00001 3.14045 D24 0.02407 0.00001 -0.00001 -0.00003 -0.00004 0.02403 D25 -0.02758 0.00002 0.00000 0.00005 0.00005 -0.02753 D26 3.13923 0.00007 -0.00002 0.00003 0.00002 3.13925 D27 3.08841 -0.00000 0.00001 0.00009 0.00010 3.08852 D28 -0.02796 0.00005 -0.00001 0.00007 0.00007 -0.02789 D29 -0.04585 0.00038 -0.00001 0.00012 0.00011 -0.04574 D30 3.08468 -0.00044 0.00001 0.00027 0.00028 3.08496 D31 3.06997 0.00032 0.00001 0.00014 0.00015 3.07011 D32 -0.08269 -0.00049 0.00003 0.00029 0.00032 -0.08236 D33 0.05403 -0.00038 -0.00001 -0.00009 -0.00010 0.05393 D34 -3.11597 -0.00033 0.00001 -0.00007 -0.00006 -3.11603 D35 -3.07620 0.00046 -0.00003 -0.00025 -0.00027 -3.07647 D36 0.03698 0.00051 -0.00001 -0.00022 -0.00024 0.03675 D37 2.61799 0.00318 0.00000 0.00000 0.00000 2.61799 D38 -0.51808 0.00041 0.00005 -0.00011 -0.00006 -0.51814 D39 -0.53471 0.00236 0.00002 0.00016 0.00017 -0.53454 D40 2.61240 -0.00041 0.00007 0.00005 0.00012 2.61251 D41 -0.02722 0.00014 0.00002 -0.00000 0.00002 -0.02720 D42 3.11480 0.00008 0.00001 0.00012 0.00014 3.11493 D43 3.14102 0.00009 0.00000 -0.00002 -0.00002 3.14100 D44 -0.00015 0.00004 0.00000 0.00010 0.00010 -0.00005 D45 -3.11299 -0.00007 -0.00002 -0.00006 -0.00007 -3.11306 D46 0.04928 -0.00005 -0.00003 -0.00002 -0.00005 0.04923 D47 0.00062 -0.00003 -0.00000 -0.00003 -0.00004 0.00058 D48 -3.12030 0.00000 -0.00002 0.00000 -0.00002 -3.12032 D49 -0.00793 0.00010 -0.00001 0.00006 0.00005 -0.00788 D50 -3.14046 -0.00003 -0.00002 0.00010 0.00009 -3.14037 D51 3.13323 0.00016 -0.00001 -0.00006 -0.00007 3.13316 D52 0.00071 0.00003 -0.00001 -0.00002 -0.00004 0.00067 D53 0.00059 -0.00002 0.00000 -0.00009 -0.00009 0.00050 D54 -3.14049 0.00000 -0.00000 -0.00004 -0.00004 -3.14053 D55 -3.14057 -0.00008 -0.00000 0.00004 0.00003 -3.14054 D56 0.00153 -0.00005 -0.00000 0.00009 0.00008 0.00162 D57 -0.00144 -0.00001 -0.00000 0.00000 0.00000 -0.00144 D58 3.14035 0.00001 0.00000 0.00004 0.00004 3.14038 D59 3.13963 -0.00003 -0.00000 -0.00005 -0.00005 3.13958 D60 -0.00177 -0.00002 0.00000 -0.00001 -0.00001 -0.00178 D61 0.00192 0.00002 0.00000 0.00007 0.00007 0.00199 D62 3.13938 0.00000 0.00000 -0.00005 -0.00005 3.13933 D63 -3.13986 0.00000 -0.00000 0.00003 0.00003 -3.13983 D64 -0.00241 -0.00001 0.00000 -0.00009 -0.00009 -0.00249 D65 -0.00151 -0.00000 0.00000 -0.00005 -0.00005 -0.00155 D66 3.11911 -0.00003 0.00002 -0.00009 -0.00007 3.11904 D67 -3.13896 0.00001 -0.00000 0.00007 0.00007 -3.13889 D68 -0.01835 -0.00001 0.00002 0.00003 0.00005 -0.01830 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.779861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4292 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4444 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3975 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.422 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3721 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.433 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4236 -DE/DX = 0.0 ! ! R13 R(7,8) 1.424 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4834 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4314 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3977 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4293 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3682 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4222 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3725 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0868 -DE/DX = 0.0 ! ! R26 R(15,16) 1.081 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2203 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1085 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8477 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.8944 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2563 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0248 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2009 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7729 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5684 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5907 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.8375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1145 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4086 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.4737 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4412 -DE/DX = 0.0 ! ! A14 A(4,5,23) 118.5067 -DE/DX = 0.0 ! ! A15 A(6,5,23) 120.0363 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.9824 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.3105 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.6917 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6129 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.3228 -DE/DX = 0.0 ! ! A21 A(8,7,20) 121.0612 -DE/DX = 0.0 ! ! A22 A(7,8,9) 118.9773 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.6185 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.3852 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5372 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.7494 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.7134 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2378 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8725 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8878 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8674 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2617 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8709 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.6558 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.4959 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.8483 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.3301 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.298 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.3715 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0121 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.7443 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.233 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.5532 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.5955 -DE/DX = 0.0 ! ! A45 A(21,20,22) 118.8505 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.4987 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9355 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.0377 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.5281 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5251 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8536 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) -178.0189 -DE/DX = -0.0001 ! ! D8 D(10,1,6,7) 0.6024 -DE/DX = -0.0001 ! ! D9 D(2,1,10,9) -178.6023 -DE/DX = -0.0002 ! ! D10 D(2,1,10,11) 0.8782 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.9368 -DE/DX = -0.0001 ! ! D12 D(6,1,10,11) -179.5827 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.5482 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.8761 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.0064 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.3215 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.5189 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -178.8279 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.8519 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.5052 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.5877 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -177.9674 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.934 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.3789 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -1.5803 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8647 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) 176.9531 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.602 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -2.6271 -DE/DX = 0.0004 ! ! D30 D(1,6,7,20) 176.7392 -DE/DX = -0.0004 ! ! D31 D(5,6,7,8) 175.8961 -DE/DX = 0.0003 ! ! D32 D(5,6,7,20) -4.7375 -DE/DX = -0.0005 ! ! D33 D(6,7,8,9) 3.0956 -DE/DX = -0.0004 ! ! D34 D(6,7,8,15) -178.5321 -DE/DX = -0.0003 ! ! D35 D(20,7,8,9) -176.2532 -DE/DX = 0.0005 ! ! D36 D(20,7,8,15) 2.1191 -DE/DX = 0.0005 ! ! D37 D(6,7,20,21) 149.9999 -DE/DX = 0.0032 ! ! D38 D(6,7,20,22) -29.684 -DE/DX = 0.0004 ! ! D39 D(8,7,20,21) -30.6367 -DE/DX = 0.0024 ! ! D40 D(8,7,20,22) 149.6794 -DE/DX = -0.0004 ! ! D41 D(7,8,9,10) -1.5595 -DE/DX = 0.0001 ! ! D42 D(7,8,9,12) 178.4647 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) 179.967 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) -0.0087 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -178.3609 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) 2.8234 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 0.0354 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.7802 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.4546 -DE/DX = 0.0001 ! ! D50 D(8,9,10,11) -179.935 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.5209 -DE/DX = 0.0002 ! ! D52 D(12,9,10,11) 0.0405 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.0339 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.9368 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.9415 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.0878 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) -0.0827 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9285 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.8873 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.1015 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.1101 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.8733 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.901 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.1379 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0863 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.7118 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.8492 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.0511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00877256 RMS(Int)= 0.00575736 Iteration 2 RMS(Cart)= 0.00018941 RMS(Int)= 0.00575398 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00575398 Iteration 1 RMS(Cart)= 0.00373512 RMS(Int)= 0.00245012 Iteration 2 RMS(Cart)= 0.00159158 RMS(Int)= 0.00273320 Iteration 3 RMS(Cart)= 0.00067808 RMS(Int)= 0.00299785 Iteration 4 RMS(Cart)= 0.00028889 RMS(Int)= 0.00312970 Iteration 5 RMS(Cart)= 0.00012308 RMS(Int)= 0.00318882 Iteration 6 RMS(Cart)= 0.00005243 RMS(Int)= 0.00321451 Iteration 7 RMS(Cart)= 0.00002234 RMS(Int)= 0.00322554 Iteration 8 RMS(Cart)= 0.00000952 RMS(Int)= 0.00323026 Iteration 9 RMS(Cart)= 0.00000405 RMS(Int)= 0.00323227 Iteration 10 RMS(Cart)= 0.00000173 RMS(Int)= 0.00323313 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00323349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014674 0.041928 -0.005818 2 6 0 -0.000315 0.072322 1.423038 3 6 0 1.178996 0.110593 2.115827 4 6 0 2.410651 0.108695 1.405129 5 6 0 2.437822 0.079005 0.033600 6 6 0 1.230317 0.061443 -0.737880 7 6 0 1.203496 0.030556 -2.161075 8 6 0 -0.033800 -0.060082 -2.860433 9 6 0 -1.266355 -0.067871 -2.105948 10 6 0 -1.220230 -0.014295 -0.710127 11 1 0 -2.154878 -0.021031 -0.152477 12 6 0 -2.518247 -0.128582 -2.792980 13 6 0 -2.567427 -0.179379 -4.159359 14 6 0 -1.358123 -0.169782 -4.907794 15 6 0 -0.135250 -0.113377 -4.287279 16 1 0 0.773335 -0.128910 -4.872816 17 1 0 -1.403839 -0.212317 -5.992759 18 1 0 -3.522352 -0.226236 -4.675357 19 1 0 -3.430545 -0.132009 -2.201363 20 6 0 2.489375 0.144348 -2.891796 21 8 0 2.720326 -0.256158 -4.021392 22 1 0 3.271384 0.722863 -2.360261 23 1 0 3.399653 0.044142 -0.463836 24 1 0 3.345853 0.119943 1.958312 25 1 0 1.181755 0.131808 3.201811 26 1 0 -0.953043 0.057802 1.946850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429251 0.000000 3 C 2.435352 1.368282 0.000000 4 C 2.806676 2.411307 1.421995 0.000000 5 C 2.453093 2.806260 2.433375 1.372119 0.000000 6 C 1.444403 2.486794 2.854592 2.447020 1.433024 7 C 2.475722 3.781106 4.277721 3.765785 2.518433 8 C 2.856501 4.285647 5.124760 4.919232 3.808370 9 C 2.447306 3.751833 4.882108 5.087161 4.280206 10 C 1.397346 2.458879 3.709163 4.203894 3.734056 11 H 2.146147 2.670787 4.034507 4.825663 4.597556 12 C 3.750362 4.914788 6.150056 6.478769 5.709226 13 C 4.880311 6.149518 7.314215 7.471799 6.534538 14 C 5.087145 6.479328 7.473075 7.357595 6.236062 15 C 4.285973 5.714929 6.540426 6.239747 5.032664 16 H 4.933337 6.346401 7.004503 6.492292 5.185235 17 H 6.151250 7.552810 8.516130 8.329593 7.152637 18 H 5.846393 7.048709 8.266578 8.502060 7.602047 19 H 4.064338 4.994448 6.320194 6.869082 6.283098 20 C 3.822253 4.982122 5.176342 4.297794 2.926580 21 O 4.867640 6.095212 6.338428 5.447581 4.078615 22 H 4.099421 5.043865 4.978788 3.911039 2.615330 23 H 3.444912 3.888557 3.404467 2.115495 1.083410 24 H 3.893204 3.389046 2.172595 1.086619 2.128547 25 H 3.424676 2.136554 1.086195 2.176875 3.408527 26 H 2.166496 1.087328 2.139376 3.407417 3.893449 6 7 8 9 10 6 C 0.000000 7 C 1.423782 0.000000 8 C 2.473457 1.424155 0.000000 9 C 2.849860 2.472426 1.445164 0.000000 10 C 2.451874 2.825191 2.456324 1.397611 0.000000 11 H 3.436429 3.913541 3.439989 2.146559 1.088387 12 C 4.279167 3.778359 2.486306 1.429311 2.456865 13 C 5.117360 4.272830 2.849686 2.433459 3.706670 14 C 4.913418 3.761183 2.440810 2.805201 4.202809 15 C 3.807042 2.516685 1.431441 2.457575 3.739387 16 H 4.164464 2.750275 2.169307 3.437968 4.616863 17 H 5.884511 4.641011 3.422228 3.891923 5.289530 18 H 6.178539 5.359216 3.935931 3.422932 4.589961 19 H 4.889053 4.637066 3.460841 2.167242 2.668920 20 C 2.496288 1.483370 2.531637 3.842929 4.306508 21 O 3.619730 2.417387 2.995243 4.426963 5.152762 22 H 2.689898 2.189778 3.433281 4.613135 4.841585 23 H 2.186646 2.775592 4.188454 4.947799 4.626812 24 H 3.427589 4.644032 5.888528 6.150280 5.290340 25 H 3.940619 5.363886 6.185887 5.848540 4.592835 26 H 3.460471 4.639661 4.895802 4.066833 2.671351 11 12 13 14 15 11 H 0.000000 12 C 2.667556 0.000000 13 C 4.031176 1.368208 0.000000 14 C 4.823898 2.412473 1.422204 0.000000 15 C 4.602609 2.812798 2.436433 1.372457 0.000000 16 H 5.555868 3.893614 3.416469 2.132137 1.081029 17 H 5.891481 3.389322 2.171722 1.086760 2.127855 18 H 4.729539 2.135675 1.086430 2.177407 3.411129 19 H 2.416107 1.087341 2.140319 3.408978 3.900046 20 C 5.394470 5.016027 5.223291 4.355017 2.983698 21 O 6.228275 5.382185 5.290111 4.174556 2.871480 22 H 5.905253 5.867881 6.175963 5.359019 4.002232 23 H 5.563633 6.362098 7.022315 6.513906 5.209518 24 H 5.893501 7.551437 8.513659 8.327950 7.154015 25 H 4.733681 7.049492 8.266804 8.503390 7.607962 26 H 2.420289 4.995057 6.320466 6.870374 6.289870 16 17 18 19 20 16 H 0.000000 17 H 2.449758 0.000000 18 H 4.301324 2.494762 0.000000 19 H 4.980892 4.299846 2.477490 0.000000 20 C 2.635129 4.990019 6.281662 5.966450 0.000000 21 O 2.128824 4.571318 6.276910 6.415694 1.220545 22 H 3.643996 5.993940 7.239842 6.758100 1.108489 23 H 5.134842 7.328595 8.107045 7.049939 2.594926 24 H 7.303704 9.267659 9.554981 7.955247 4.925210 25 H 8.089153 9.557397 9.181863 7.108952 6.232341 26 H 7.037265 7.956983 7.108844 4.835464 5.938875 21 22 23 24 25 21 O 0.000000 22 H 2.005369 0.000000 23 H 3.634264 2.018302 0.000000 24 H 6.024084 4.361092 2.423930 0.000000 25 H 7.395430 5.970975 4.285291 2.495947 0.000000 26 H 7.015136 6.069539 4.975697 4.299361 2.477452 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9725104 0.4427291 0.3047917 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9044599515 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001664 -0.008276 -0.002027 Rot= 0.999997 -0.001300 -0.000459 -0.001821 Ang= -0.26 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) = -652.844993623 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304433 0.000153581 0.000170090 2 6 -0.000048895 0.000016803 -0.000000730 3 6 0.000001128 0.000012233 0.000037552 4 6 -0.000045848 -0.000012831 0.000019400 5 6 -0.000067622 -0.000266468 -0.000025117 6 6 -0.000197050 0.001396809 0.000242919 7 6 0.001244615 -0.002536651 0.000522150 8 6 0.000005483 -0.000425949 -0.000548744 9 6 0.000030267 0.000073488 -0.000145775 10 6 -0.000057778 0.000120175 -0.000003510 11 1 -0.000005237 -0.000073681 0.000013969 12 6 0.000021361 0.000005544 0.000101167 13 6 -0.000026621 -0.000000744 -0.000170402 14 6 -0.000381564 -0.000027613 0.000263601 15 6 -0.000154657 -0.000354852 -0.000364507 16 1 -0.000316902 0.000102177 0.000254703 17 1 0.000002149 0.000045626 -0.000009560 18 1 -0.000029922 -0.000002965 0.000018466 19 1 0.000002348 -0.000009346 0.000012044 20 6 -0.002807781 0.005213731 -0.001996083 21 8 0.001465246 -0.000644121 0.000348368 22 1 0.001101967 -0.002825672 0.001266444 23 1 -0.000041751 0.000015662 -0.000019907 24 1 0.000001143 0.000021994 0.000006378 25 1 0.000001215 -0.000000139 -0.000002458 26 1 0.000000274 0.000003209 0.000009543 ------------------------------------------------------------------- Cartesian Forces: Max 0.005213731 RMS 0.000908121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003368664 RMS 0.000524277 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01048 0.01458 0.01579 0.01713 0.01788 Eigenvalues --- 0.01861 0.01913 0.01966 0.01995 0.02061 Eigenvalues --- 0.02099 0.02118 0.02156 0.02178 0.02215 Eigenvalues --- 0.02221 0.02281 0.02412 0.02491 0.02574 Eigenvalues --- 0.02793 0.04745 0.13653 0.13947 0.14599 Eigenvalues --- 0.15099 0.15483 0.15836 0.15929 0.15997 Eigenvalues --- 0.16017 0.16132 0.19016 0.21001 0.21292 Eigenvalues --- 0.21762 0.22144 0.22466 0.23046 0.23911 Eigenvalues --- 0.24207 0.24958 0.29630 0.29991 0.32256 Eigenvalues --- 0.33134 0.35005 0.35126 0.35137 0.35181 Eigenvalues --- 0.35194 0.35228 0.35272 0.35637 0.35977 Eigenvalues --- 0.36893 0.37524 0.39043 0.39223 0.40592 Eigenvalues --- 0.40873 0.41449 0.44020 0.45943 0.47841 Eigenvalues --- 0.48854 0.49289 0.49810 0.51061 0.63174 Eigenvalues --- 0.852481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.40411709D-04 EMin= 1.04823605D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01389735 RMS(Int)= 0.00050479 Iteration 2 RMS(Cart)= 0.00048608 RMS(Int)= 0.00012034 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00012034 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70089 0.00001 0.00000 0.00006 0.00006 2.70095 R2 2.72953 -0.00026 0.00000 0.00027 0.00027 2.72979 R3 2.64060 -0.00017 0.00000 -0.00017 -0.00017 2.64043 R4 2.58568 -0.00006 0.00000 -0.00035 -0.00035 2.58533 R5 2.05475 0.00000 0.00000 -0.00002 -0.00002 2.05473 R6 2.68718 -0.00005 0.00000 -0.00055 -0.00054 2.68664 R7 2.05261 -0.00000 0.00000 -0.00005 -0.00005 2.05256 R8 2.59293 0.00006 0.00000 0.00032 0.00032 2.59325 R9 2.05341 0.00000 0.00000 0.00004 0.00004 2.05345 R10 2.70802 -0.00006 0.00000 0.00043 0.00043 2.70845 R11 2.04735 -0.00003 0.00000 -0.00071 -0.00071 2.04663 R12 2.69056 0.00044 0.00000 0.00341 0.00340 2.69396 R13 2.69126 0.00128 0.00000 0.00272 0.00272 2.69398 R14 2.80316 0.00011 0.00000 -0.00256 -0.00256 2.80060 R15 2.73096 0.00041 0.00000 -0.00007 -0.00007 2.73090 R16 2.70503 0.00025 0.00000 -0.00022 -0.00022 2.70481 R17 2.64110 0.00003 0.00000 -0.00016 -0.00016 2.64094 R18 2.70101 -0.00003 0.00000 -0.00026 -0.00026 2.70074 R19 2.05675 0.00001 0.00000 0.00004 0.00004 2.05680 R20 2.58554 -0.00018 0.00000 0.00009 0.00009 2.58563 R21 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05477 R22 2.68758 -0.00025 0.00000 -0.00075 -0.00075 2.68683 R23 2.05306 0.00002 0.00000 0.00000 0.00000 2.05306 R24 2.59357 0.00029 0.00000 0.00082 0.00082 2.59439 R25 2.05368 0.00001 0.00000 0.00008 0.00008 2.05376 R26 2.04285 -0.00041 0.00000 -0.00071 -0.00071 2.04214 R27 2.30650 0.00017 0.00000 0.00113 0.00113 2.30763 R28 2.09474 -0.00009 0.00000 -0.00183 -0.00183 2.09291 A1 2.09179 0.00020 0.00000 0.00220 0.00220 2.09399 A2 2.10996 -0.00007 0.00000 -0.00259 -0.00258 2.10738 A3 2.08142 -0.00013 0.00000 0.00037 0.00036 2.08179 A4 2.11231 -0.00003 0.00000 0.00006 0.00005 2.11236 A5 2.06295 0.00002 0.00000 -0.00044 -0.00044 2.06251 A6 2.10791 0.00001 0.00000 0.00038 0.00038 2.10829 A7 2.08683 -0.00010 0.00000 -0.00150 -0.00150 2.08533 A8 2.10477 0.00005 0.00000 0.00086 0.00086 2.10563 A9 2.09153 0.00005 0.00000 0.00063 0.00063 2.09216 A10 2.11385 0.00002 0.00000 0.00106 0.00106 2.11491 A11 2.08404 -0.00001 0.00000 -0.00017 -0.00017 2.08387 A12 2.08524 -0.00000 0.00000 -0.00090 -0.00090 2.08434 A13 2.11965 0.00009 0.00000 0.00113 0.00112 2.12077 A14 2.06828 -0.00001 0.00000 -0.00274 -0.00273 2.06555 A15 2.09496 -0.00008 0.00000 0.00160 0.00160 2.09657 A16 2.04160 -0.00018 0.00000 -0.00307 -0.00307 2.03853 A17 2.08299 0.00041 0.00000 -0.00036 -0.00037 2.08262 A18 2.15829 -0.00023 0.00000 0.00341 0.00342 2.16171 A19 2.10437 -0.00024 0.00000 -0.00128 -0.00130 2.10306 A20 2.06509 -0.00152 0.00000 -0.00162 -0.00163 2.06346 A21 2.11309 0.00174 0.00000 0.00324 0.00323 2.11632 A22 2.07710 -0.00055 0.00000 0.00012 0.00012 2.07721 A23 2.15728 0.00117 0.00000 0.00158 0.00159 2.15887 A24 2.04851 -0.00061 0.00000 -0.00168 -0.00168 2.04684 A25 2.08639 0.00033 0.00000 0.00020 0.00020 2.08659 A26 2.09012 0.00034 0.00000 0.00165 0.00165 2.09177 A27 2.10667 -0.00067 0.00000 -0.00185 -0.00185 2.10482 A28 2.13342 0.00019 0.00000 0.00057 0.00056 2.13398 A29 2.07474 -0.00010 0.00000 -0.00039 -0.00039 2.07435 A30 2.07502 -0.00009 0.00000 -0.00020 -0.00020 2.07482 A31 2.10958 0.00010 0.00000 -0.00013 -0.00013 2.10945 A32 2.06403 -0.00006 0.00000 -0.00015 -0.00015 2.06387 A33 2.10958 -0.00004 0.00000 0.00029 0.00029 2.10987 A34 2.08832 -0.00019 0.00000 -0.00113 -0.00113 2.08719 A35 2.10309 0.00006 0.00000 0.00046 0.00046 2.10355 A36 2.09177 0.00013 0.00000 0.00067 0.00067 2.09244 A37 2.11762 0.00021 0.00000 0.00108 0.00108 2.11870 A38 2.08214 -0.00010 0.00000 -0.00019 -0.00019 2.08195 A39 2.08342 -0.00011 0.00000 -0.00089 -0.00089 2.08252 A40 2.11221 0.00014 0.00000 0.00021 0.00021 2.11242 A41 2.07245 -0.00012 0.00000 -0.00175 -0.00175 2.07070 A42 2.09832 -0.00002 0.00000 0.00158 0.00158 2.09990 A43 2.20776 0.00181 0.00000 0.00836 0.00753 2.21530 A44 1.99915 -0.00057 0.00000 0.00050 -0.00033 1.99882 A45 2.07321 -0.00093 0.00000 -0.00335 -0.00418 2.06904 D1 -0.00794 -0.00001 0.00000 -0.00308 -0.00309 -0.01102 D2 3.14036 -0.00001 0.00000 -0.00177 -0.00178 3.13859 D3 3.12727 -0.00002 0.00000 -0.00513 -0.00513 3.12214 D4 -0.00761 -0.00002 0.00000 -0.00382 -0.00382 -0.01143 D5 0.02541 0.00003 0.00000 0.00528 0.00527 0.03068 D6 3.14138 0.00000 0.00000 0.00463 0.00463 -3.13717 D7 -3.10990 0.00004 0.00000 0.00730 0.00730 -3.10261 D8 0.00607 0.00002 0.00000 0.00665 0.00665 0.01272 D9 -3.12234 -0.00000 0.00000 0.00505 0.00505 -3.11729 D10 0.01442 -0.00004 0.00000 0.00046 0.00045 0.01488 D11 0.01291 -0.00001 0.00000 0.00303 0.00303 0.01593 D12 -3.13352 -0.00005 0.00000 -0.00157 -0.00157 -3.13509 D13 -0.00941 -0.00001 0.00000 -0.00091 -0.00091 -0.01033 D14 -3.13975 -0.00001 0.00000 0.00059 0.00059 -3.13916 D15 3.12530 -0.00001 0.00000 -0.00226 -0.00226 3.12304 D16 -0.00504 -0.00001 0.00000 -0.00076 -0.00076 -0.00580 D17 0.00845 0.00001 0.00000 0.00254 0.00254 0.01099 D18 -3.12131 -0.00000 0.00000 0.00256 0.00256 -3.11875 D19 3.13887 -0.00000 0.00000 0.00105 0.00105 3.13992 D20 0.00912 -0.00001 0.00000 0.00107 0.00107 0.01018 D21 0.01037 0.00002 0.00000 -0.00007 -0.00006 0.01031 D22 -3.10521 -0.00001 0.00000 0.00034 0.00034 -3.10487 D23 3.14012 0.00003 0.00000 -0.00008 -0.00008 3.14004 D24 0.02454 -0.00000 0.00000 0.00033 0.00033 0.02486 D25 -0.02680 -0.00003 0.00000 -0.00375 -0.00375 -0.03054 D26 -3.14156 -0.00002 0.00000 -0.00301 -0.00301 3.13862 D27 3.08840 0.00000 0.00000 -0.00422 -0.00422 3.08418 D28 -0.02637 0.00001 0.00000 -0.00348 -0.00348 -0.02985 D29 -0.03345 0.00003 0.00000 -0.01284 -0.01283 -0.04628 D30 3.07028 -0.00035 0.00000 -0.00266 -0.00267 3.06761 D31 3.08071 0.00001 0.00000 -0.01363 -0.01363 3.06709 D32 -0.09874 -0.00037 0.00000 -0.00345 -0.00347 -0.10221 D33 0.04162 -0.00008 0.00000 0.00945 0.00945 0.05106 D34 -3.12675 -0.00006 0.00000 0.01072 0.01072 -3.11603 D35 -3.06106 0.00038 0.00000 -0.00090 -0.00091 -3.06197 D36 0.05376 0.00039 0.00000 0.00037 0.00036 0.05412 D37 2.72271 -0.00086 0.00000 0.00000 -0.00000 2.72271 D38 -0.50456 0.00337 0.00000 0.07658 0.07658 -0.42798 D39 -0.45694 -0.00128 0.00000 0.01013 0.01013 -0.44681 D40 2.59897 0.00295 0.00000 0.08671 0.08672 2.68569 D41 -0.02271 0.00006 0.00000 0.00013 0.00013 -0.02258 D42 3.11761 0.00005 0.00000 0.00055 0.00055 3.11816 D43 -3.13919 0.00002 0.00000 -0.00111 -0.00111 -3.14030 D44 0.00113 0.00001 0.00000 -0.00069 -0.00069 0.00044 D45 -3.11545 -0.00000 0.00000 -0.00095 -0.00095 -3.11639 D46 0.04770 -0.00006 0.00000 -0.00297 -0.00297 0.04473 D47 -0.00022 0.00001 0.00000 0.00033 0.00033 0.00011 D48 -3.12026 -0.00005 0.00000 -0.00170 -0.00169 -3.12196 D49 -0.00453 -0.00002 0.00000 -0.00644 -0.00644 -0.01097 D50 -3.14129 0.00002 0.00000 -0.00184 -0.00184 3.14005 D51 3.13835 -0.00000 0.00000 -0.00686 -0.00687 3.13148 D52 0.00159 0.00003 0.00000 -0.00227 -0.00227 -0.00068 D53 -0.00021 -0.00001 0.00000 0.00053 0.00053 0.00032 D54 -3.14041 -0.00000 0.00000 -0.00040 -0.00040 -3.14081 D55 3.14009 -0.00003 0.00000 0.00096 0.00096 3.14105 D56 -0.00011 -0.00002 0.00000 0.00002 0.00002 -0.00008 D57 -0.00161 0.00000 0.00000 0.00001 0.00001 -0.00160 D58 3.14070 0.00001 0.00000 -0.00046 -0.00046 3.14024 D59 3.13855 -0.00001 0.00000 0.00097 0.00097 3.13953 D60 -0.00232 0.00001 0.00000 0.00050 0.00050 -0.00182 D61 0.00256 0.00001 0.00000 -0.00039 -0.00039 0.00217 D62 3.13949 0.00004 0.00000 0.00011 0.00011 3.13960 D63 -3.13974 0.00000 0.00000 0.00008 0.00008 -3.13966 D64 -0.00282 0.00002 0.00000 0.00058 0.00058 -0.00224 D65 -0.00161 -0.00002 0.00000 0.00021 0.00021 -0.00141 D66 3.11811 0.00004 0.00000 0.00222 0.00222 3.12033 D67 -3.13854 -0.00004 0.00000 -0.00030 -0.00030 -3.13883 D68 -0.01881 0.00002 0.00000 0.00172 0.00172 -0.01709 Item Value Threshold Converged? Maximum Force 0.003481 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.095972 0.001800 NO RMS Displacement 0.013812 0.001200 NO Predicted change in Energy=-2.744093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012282 0.049845 -0.009185 2 6 0 -0.000685 0.077693 1.419780 3 6 0 1.177174 0.110103 2.114972 4 6 0 2.408982 0.103397 1.405145 5 6 0 2.438280 0.077862 0.033407 6 6 0 1.232667 0.069497 -0.741596 7 6 0 1.204758 0.046780 -2.166725 8 6 0 -0.034436 -0.051685 -2.864591 9 6 0 -1.265794 -0.063766 -2.108281 10 6 0 -1.218163 -0.006540 -0.712740 11 1 0 -2.152245 -0.014836 -0.154119 12 6 0 -2.519369 -0.132882 -2.791148 13 6 0 -2.572344 -0.188478 -4.157246 14 6 0 -1.364807 -0.175396 -4.907726 15 6 0 -0.140054 -0.110475 -4.290801 16 1 0 0.767459 -0.121349 -4.877415 17 1 0 -1.412503 -0.221637 -5.992497 18 1 0 -3.528297 -0.242165 -4.670669 19 1 0 -3.429684 -0.139678 -2.196517 20 6 0 2.490177 0.164064 -2.894948 21 8 0 2.730660 -0.226968 -4.026522 22 1 0 3.294835 0.672077 -2.328337 23 1 0 3.401735 0.038781 -0.459731 24 1 0 3.343822 0.107548 1.959079 25 1 0 1.178709 0.128878 3.200979 26 1 0 -0.954707 0.064749 1.941247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429283 0.000000 3 C 2.435258 1.368099 0.000000 4 C 2.804589 2.409849 1.421707 0.000000 5 C 2.451093 2.805455 2.433997 1.372288 0.000000 6 C 1.444545 2.488527 2.857396 2.448135 1.433250 7 C 2.477130 3.783790 4.282255 3.769830 2.522524 8 C 2.857297 4.286457 5.127400 4.921889 3.811759 9 C 2.447530 3.750696 4.882028 5.086854 4.281011 10 C 1.397254 2.457029 3.707723 4.201632 3.732753 11 H 2.145840 2.667383 4.031057 4.821834 4.595289 12 C 3.749425 4.911214 6.147641 6.477140 5.709712 13 C 4.880279 6.147154 7.313601 7.472550 6.537498 14 C 5.086822 6.477824 7.474053 7.360132 6.240385 15 C 4.286521 5.715379 6.543522 6.243967 5.038061 16 H 4.933251 6.346993 7.008203 6.497358 5.191098 17 H 6.150962 7.551468 8.517484 8.332736 7.157496 18 H 5.846115 7.045561 8.265016 8.502130 7.604657 19 H 4.061893 4.988275 6.314624 6.864479 6.281154 20 C 3.821384 4.982844 5.179401 4.301287 2.930083 21 O 4.872305 6.100431 6.343886 5.451203 4.081842 22 H 4.086889 5.026144 4.954120 3.879049 2.581592 23 H 3.443636 3.887228 3.403360 2.113645 1.083032 24 H 3.891122 3.387840 2.172250 1.086640 2.128168 25 H 3.424889 2.136881 1.086170 2.176981 3.409199 26 H 2.166235 1.087315 2.139429 3.406363 3.892607 6 7 8 9 10 6 C 0.000000 7 C 1.425583 0.000000 8 C 2.475347 1.425592 0.000000 9 C 2.850946 2.473715 1.445128 0.000000 10 C 2.452179 2.826210 2.456362 1.397525 0.000000 11 H 3.436549 3.914569 3.439933 2.146378 1.088410 12 C 4.280115 3.780383 2.487344 1.429172 2.455377 13 C 5.119700 4.275982 2.851429 2.433287 3.705607 14 C 4.915636 3.763656 2.441227 2.803419 4.200942 15 C 3.809673 2.518917 1.431323 2.456189 3.738400 16 H 4.166274 2.750879 2.167797 3.435919 4.615234 17 H 5.886734 4.643127 3.422243 3.890190 5.287708 18 H 6.180738 5.362372 3.937673 3.422949 4.588838 19 H 4.888564 4.638287 3.461470 2.167018 2.666485 20 C 2.495436 1.482015 2.533997 3.844226 4.306150 21 O 3.622515 2.421190 3.004423 4.435981 5.159742 22 H 2.670840 2.187587 3.448977 4.624849 4.841263 23 H 2.187522 2.782194 4.195094 4.951168 4.627044 24 H 3.428130 4.647747 5.891161 6.149905 5.288038 25 H 3.943392 5.368396 6.188334 5.848158 4.591355 26 H 3.461542 4.641018 4.894542 4.063492 2.667984 11 12 13 14 15 11 H 0.000000 12 C 2.665077 0.000000 13 C 4.028854 1.368255 0.000000 14 C 4.821060 2.411373 1.421808 0.000000 15 C 4.601108 2.812579 2.437203 1.372891 0.000000 16 H 5.553876 3.893055 3.417226 2.133166 1.080654 17 H 5.888687 3.388460 2.171285 1.086803 2.127734 18 H 4.726989 2.135996 1.086431 2.177463 3.412013 19 H 2.412224 1.087339 2.140530 3.408173 3.899813 20 C 5.394093 5.019412 5.229417 4.362042 2.990300 21 O 6.235645 5.394238 5.304755 4.189514 2.885206 22 H 5.905062 5.887879 6.205583 5.392932 4.032631 23 H 5.562641 6.365881 7.029431 6.523071 5.219544 24 H 5.889596 7.549799 8.514581 8.330921 7.158626 25 H 4.729968 7.046267 8.265264 8.503714 7.610729 26 H 2.414744 4.988265 6.314467 6.865441 6.287510 16 17 18 19 20 16 H 0.000000 17 H 2.450653 0.000000 18 H 4.302425 2.494842 0.000000 19 H 4.980317 4.299441 2.478237 0.000000 20 C 2.641854 4.997448 6.288103 5.968653 0.000000 21 O 2.142273 4.585944 6.292035 6.427003 1.221146 22 H 3.676269 6.031900 7.271691 6.774620 1.107519 23 H 5.145968 7.338679 8.113956 7.050997 2.603251 24 H 7.309425 9.271383 9.555202 7.950502 4.928842 25 H 8.092725 9.558098 9.179130 7.102279 6.235505 26 H 7.035242 7.952099 7.101760 4.825805 5.938508 21 22 23 24 25 21 O 0.000000 22 H 2.002600 0.000000 23 H 3.639088 1.975900 0.000000 24 H 6.026217 4.324701 2.420481 0.000000 25 H 7.400808 5.945284 4.283780 2.496094 0.000000 26 H 7.020064 6.054487 4.974330 4.298779 2.478407 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9700795 0.4426714 0.3044848 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6037710829 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001119 0.002023 -0.002909 Rot= 0.999999 -0.000723 -0.000160 -0.001482 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845265018 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024467 0.000001531 0.000016642 2 6 -0.000007346 0.000008137 -0.000014720 3 6 0.000000555 -0.000001129 -0.000008236 4 6 0.000018452 -0.000003968 -0.000006256 5 6 -0.000026072 0.000000789 0.000018258 6 6 -0.000159960 0.001513307 -0.000033578 7 6 -0.000056192 -0.001435250 -0.000285268 8 6 0.000025606 0.000027302 -0.000007584 9 6 0.000004156 -0.000017391 0.000016949 10 6 -0.000004245 -0.000002095 0.000003685 11 1 -0.000001006 0.000006756 0.000000381 12 6 0.000002954 0.000005749 0.000003854 13 6 0.000005439 0.000016396 0.000008683 14 6 0.000026294 -0.000019838 -0.000020005 15 6 0.000026813 -0.000032825 0.000026626 16 1 0.000046837 0.000033171 -0.000019636 17 1 0.000002825 -0.000000972 0.000001429 18 1 0.000002029 0.000002549 0.000004724 19 1 -0.000001874 -0.000003942 0.000001514 20 6 0.000833536 -0.001759094 0.000975594 21 8 -0.000724277 0.001713630 -0.000691846 22 1 -0.000000473 -0.000067409 0.000003790 23 1 0.000016526 0.000013913 0.000008190 24 1 0.000002404 -0.000001100 -0.000007416 25 1 -0.000009265 0.000002998 -0.000002333 26 1 0.000000751 -0.000001217 0.000006556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759094 RMS 0.000410758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002096474 RMS 0.000238174 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-04 DEPred=-2.74D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.0773D+00 3.6363D-01 Trust test= 9.89D-01 RLast= 1.21D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01045 0.01458 0.01589 0.01715 0.01789 Eigenvalues --- 0.01862 0.01913 0.01966 0.01994 0.02061 Eigenvalues --- 0.02099 0.02118 0.02156 0.02179 0.02216 Eigenvalues --- 0.02219 0.02285 0.02413 0.02492 0.02574 Eigenvalues --- 0.02793 0.04654 0.13653 0.13947 0.14600 Eigenvalues --- 0.15099 0.15485 0.15836 0.15930 0.15997 Eigenvalues --- 0.16017 0.16133 0.19016 0.21001 0.21313 Eigenvalues --- 0.21761 0.22145 0.22468 0.23057 0.23925 Eigenvalues --- 0.24207 0.24963 0.29660 0.30038 0.32307 Eigenvalues --- 0.33144 0.35005 0.35126 0.35137 0.35181 Eigenvalues --- 0.35194 0.35228 0.35272 0.35637 0.35980 Eigenvalues --- 0.36893 0.37546 0.39043 0.39229 0.40592 Eigenvalues --- 0.40879 0.41453 0.44026 0.45950 0.47864 Eigenvalues --- 0.48853 0.49297 0.49820 0.51064 0.63773 Eigenvalues --- 0.852481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13824276D-06 EMin= 1.04511482D-02 Quartic linear search produced a step of 0.00891. Iteration 1 RMS(Cart)= 0.00108040 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70095 -0.00002 0.00000 -0.00005 -0.00005 2.70090 R2 2.72979 0.00004 0.00000 0.00011 0.00011 2.72990 R3 2.64043 0.00001 -0.00000 -0.00002 -0.00003 2.64040 R4 2.58533 -0.00000 -0.00000 0.00002 0.00002 2.58535 R5 2.05473 0.00000 -0.00000 0.00001 0.00001 2.05474 R6 2.68664 0.00001 -0.00000 0.00001 0.00000 2.68664 R7 2.05256 -0.00000 -0.00000 -0.00001 -0.00001 2.05256 R8 2.59325 -0.00002 0.00000 -0.00003 -0.00003 2.59322 R9 2.05345 -0.00000 0.00000 -0.00001 -0.00001 2.05345 R10 2.70845 0.00000 0.00000 -0.00002 -0.00002 2.70843 R11 2.04663 0.00001 -0.00001 0.00005 0.00005 2.04668 R12 2.69396 0.00001 0.00003 -0.00012 -0.00009 2.69388 R13 2.69398 -0.00014 0.00002 -0.00005 -0.00003 2.69395 R14 2.80060 -0.00006 -0.00002 -0.00004 -0.00006 2.80054 R15 2.73090 -0.00004 -0.00000 -0.00003 -0.00003 2.73087 R16 2.70481 -0.00003 -0.00000 0.00001 0.00001 2.70482 R17 2.64094 -0.00000 -0.00000 0.00001 0.00001 2.64094 R18 2.70074 -0.00001 -0.00000 -0.00002 -0.00003 2.70072 R19 2.05680 0.00000 0.00000 0.00000 0.00000 2.05680 R20 2.58563 0.00002 0.00000 0.00001 0.00001 2.58564 R21 2.05477 0.00000 -0.00000 0.00001 0.00001 2.05478 R22 2.68683 0.00003 -0.00001 0.00002 0.00001 2.68684 R23 2.05306 -0.00000 0.00000 -0.00001 -0.00001 2.05305 R24 2.59439 -0.00002 0.00001 -0.00002 -0.00001 2.59437 R25 2.05376 -0.00000 0.00000 -0.00001 -0.00000 2.05376 R26 2.04214 0.00005 -0.00001 0.00004 0.00003 2.04217 R27 2.30763 -0.00005 0.00001 -0.00004 -0.00003 2.30760 R28 2.09291 -0.00003 -0.00002 -0.00010 -0.00012 2.09279 A1 2.09399 -0.00001 0.00002 -0.00005 -0.00003 2.09396 A2 2.10738 -0.00000 -0.00002 0.00003 0.00001 2.10739 A3 2.08179 0.00001 0.00000 0.00002 0.00002 2.08181 A4 2.11236 -0.00000 0.00000 0.00002 0.00002 2.11238 A5 2.06251 0.00001 -0.00000 0.00006 0.00006 2.06256 A6 2.10829 -0.00000 0.00000 -0.00008 -0.00008 2.10821 A7 2.08533 0.00001 -0.00001 0.00004 0.00003 2.08536 A8 2.10563 -0.00002 0.00001 -0.00013 -0.00012 2.10551 A9 2.09216 0.00000 0.00001 0.00009 0.00009 2.09225 A10 2.11491 -0.00000 0.00001 -0.00006 -0.00005 2.11486 A11 2.08387 0.00001 -0.00000 0.00011 0.00011 2.08398 A12 2.08434 -0.00001 -0.00001 -0.00004 -0.00005 2.08429 A13 2.12077 0.00000 0.00001 0.00005 0.00006 2.12083 A14 2.06555 -0.00002 -0.00002 -0.00012 -0.00014 2.06541 A15 2.09657 0.00001 0.00001 0.00008 0.00009 2.09666 A16 2.03853 -0.00000 -0.00003 0.00001 -0.00002 2.03851 A17 2.08262 -0.00003 -0.00000 -0.00004 -0.00004 2.08258 A18 2.16171 0.00004 0.00003 0.00004 0.00007 2.16178 A19 2.10306 0.00001 -0.00001 0.00006 0.00004 2.10311 A20 2.06346 0.00028 -0.00001 0.00074 0.00072 2.06419 A21 2.11632 -0.00031 0.00003 -0.00078 -0.00075 2.11557 A22 2.07721 0.00006 0.00000 0.00001 0.00001 2.07723 A23 2.15887 -0.00013 0.00001 -0.00011 -0.00009 2.15878 A24 2.04684 0.00007 -0.00001 0.00010 0.00008 2.04692 A25 2.08659 -0.00002 0.00000 0.00001 0.00001 2.08660 A26 2.09177 -0.00004 0.00001 -0.00005 -0.00004 2.09173 A27 2.10482 0.00005 -0.00002 0.00004 0.00003 2.10485 A28 2.13398 -0.00002 0.00001 -0.00003 -0.00003 2.13395 A29 2.07435 0.00001 -0.00000 0.00002 0.00002 2.07437 A30 2.07482 0.00001 -0.00000 0.00001 0.00001 2.07483 A31 2.10945 -0.00001 -0.00000 -0.00002 -0.00002 2.10942 A32 2.06387 0.00001 -0.00000 0.00002 0.00002 2.06389 A33 2.10987 0.00001 0.00000 -0.00000 0.00000 2.10987 A34 2.08719 0.00002 -0.00001 0.00007 0.00006 2.08725 A35 2.10355 -0.00001 0.00000 -0.00007 -0.00007 2.10348 A36 2.09244 -0.00001 0.00001 0.00000 0.00001 2.09245 A37 2.11870 -0.00002 0.00001 -0.00004 -0.00004 2.11867 A38 2.08195 0.00001 -0.00000 0.00004 0.00003 2.08198 A39 2.08252 0.00001 -0.00001 0.00001 0.00000 2.08253 A40 2.11242 -0.00003 0.00000 -0.00005 -0.00004 2.11238 A41 2.07070 0.00000 -0.00002 0.00012 0.00010 2.07080 A42 2.09990 0.00002 0.00001 -0.00006 -0.00005 2.09986 A43 2.21530 -0.00024 0.00007 -0.00092 -0.00086 2.21444 A44 1.99882 0.00012 -0.00000 0.00068 0.00067 1.99949 A45 2.06904 0.00011 -0.00004 0.00025 0.00020 2.06924 D1 -0.01102 0.00001 -0.00003 0.00009 0.00006 -0.01096 D2 3.13859 -0.00000 -0.00002 0.00003 0.00001 3.13860 D3 3.12214 0.00005 -0.00005 0.00022 0.00018 3.12232 D4 -0.01143 0.00004 -0.00003 0.00016 0.00012 -0.01131 D5 0.03068 -0.00003 0.00005 -0.00026 -0.00022 0.03046 D6 -3.13717 -0.00005 0.00004 0.00027 0.00031 -3.13686 D7 -3.10261 -0.00006 0.00007 -0.00039 -0.00033 -3.10293 D8 0.01272 -0.00008 0.00006 0.00014 0.00020 0.01293 D9 -3.11729 -0.00011 0.00004 -0.00049 -0.00045 -3.11774 D10 0.01488 -0.00002 0.00000 -0.00018 -0.00018 0.01470 D11 0.01593 -0.00007 0.00003 -0.00036 -0.00034 0.01560 D12 -3.13509 0.00002 -0.00001 -0.00005 -0.00007 -3.13515 D13 -0.01033 0.00000 -0.00001 0.00010 0.00009 -0.01024 D14 -3.13916 -0.00001 0.00001 -0.00014 -0.00013 -3.13930 D15 3.12304 0.00002 -0.00002 0.00017 0.00015 3.12318 D16 -0.00580 0.00001 -0.00001 -0.00007 -0.00008 -0.00588 D17 0.01099 -0.00001 0.00002 -0.00011 -0.00009 0.01090 D18 -3.11875 -0.00001 0.00002 -0.00026 -0.00024 -3.11899 D19 3.13992 0.00000 0.00001 0.00012 0.00013 3.14005 D20 0.01018 0.00001 0.00001 -0.00003 -0.00002 0.01017 D21 0.01031 -0.00000 -0.00000 -0.00007 -0.00007 0.01024 D22 -3.10487 0.00001 0.00000 -0.00051 -0.00050 -3.10538 D23 3.14004 -0.00001 -0.00000 0.00008 0.00008 3.14013 D24 0.02486 0.00000 0.00000 -0.00036 -0.00035 0.02451 D25 -0.03054 0.00002 -0.00003 0.00025 0.00022 -0.03033 D26 3.13862 0.00004 -0.00003 -0.00031 -0.00034 3.13828 D27 3.08418 0.00001 -0.00004 0.00069 0.00066 3.08483 D28 -0.02985 0.00003 -0.00003 0.00013 0.00010 -0.02974 D29 -0.04628 0.00025 -0.00011 0.00040 0.00029 -0.04599 D30 3.06761 -0.00030 -0.00002 0.00100 0.00098 3.06858 D31 3.06709 0.00022 -0.00012 0.00097 0.00085 3.06794 D32 -0.10221 -0.00032 -0.00003 0.00157 0.00154 -0.10067 D33 0.05106 -0.00025 0.00008 -0.00073 -0.00064 0.05042 D34 -3.11603 -0.00021 0.00010 -0.00053 -0.00044 -3.11647 D35 -3.06197 0.00030 -0.00001 -0.00137 -0.00137 -3.06335 D36 0.05412 0.00034 0.00000 -0.00118 -0.00117 0.05294 D37 2.72271 0.00210 -0.00000 0.00000 0.00000 2.72271 D38 -0.42798 0.00033 0.00068 0.00111 0.00179 -0.42619 D39 -0.44681 0.00155 0.00009 0.00062 0.00071 -0.44610 D40 2.68569 -0.00021 0.00077 0.00172 0.00250 2.68819 D41 -0.02258 0.00010 0.00000 0.00051 0.00052 -0.02206 D42 3.11816 0.00005 0.00000 0.00029 0.00029 3.11845 D43 -3.14030 0.00006 -0.00001 0.00034 0.00033 -3.13997 D44 0.00044 0.00002 -0.00001 0.00011 0.00010 0.00054 D45 -3.11639 -0.00005 -0.00001 -0.00040 -0.00040 -3.11680 D46 0.04473 -0.00005 -0.00003 -0.00102 -0.00105 0.04368 D47 0.00011 -0.00002 0.00000 -0.00021 -0.00021 -0.00010 D48 -3.12196 -0.00001 -0.00002 -0.00083 -0.00085 -3.12280 D49 -0.01097 0.00006 -0.00006 0.00003 -0.00003 -0.01099 D50 3.14005 -0.00003 -0.00002 -0.00028 -0.00029 3.13976 D51 3.13148 0.00011 -0.00006 0.00026 0.00020 3.13168 D52 -0.00068 0.00002 -0.00002 -0.00005 -0.00007 -0.00075 D53 0.00032 -0.00001 0.00000 0.00001 0.00002 0.00034 D54 -3.14081 0.00000 -0.00000 -0.00001 -0.00001 -3.14082 D55 3.14105 -0.00005 0.00001 -0.00022 -0.00021 3.14084 D56 -0.00008 -0.00004 0.00000 -0.00024 -0.00024 -0.00032 D57 -0.00160 -0.00000 0.00000 -0.00004 -0.00004 -0.00164 D58 3.14024 0.00001 -0.00000 0.00002 0.00002 3.14026 D59 3.13953 -0.00002 0.00001 -0.00002 -0.00002 3.13951 D60 -0.00182 -0.00001 0.00000 0.00004 0.00005 -0.00178 D61 0.00217 0.00001 -0.00000 -0.00006 -0.00006 0.00211 D62 3.13960 0.00000 0.00000 0.00026 0.00026 3.13986 D63 -3.13966 -0.00000 0.00000 -0.00012 -0.00012 -3.13978 D64 -0.00224 -0.00000 0.00001 0.00019 0.00020 -0.00204 D65 -0.00141 0.00000 0.00000 0.00019 0.00019 -0.00122 D66 3.12033 -0.00000 0.00002 0.00082 0.00084 3.12117 D67 -3.13883 0.00000 -0.00000 -0.00013 -0.00013 -3.13897 D68 -0.01709 -0.00000 0.00002 0.00051 0.00052 -0.01657 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006704 0.001800 NO RMS Displacement 0.001080 0.001200 YES Predicted change in Energy=-5.989183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012337 0.049455 -0.009037 2 6 0 -0.000776 0.077533 1.419896 3 6 0 1.177054 0.110448 2.115135 4 6 0 2.408914 0.104156 1.405390 5 6 0 2.438240 0.078416 0.033671 6 6 0 1.232696 0.069328 -0.741415 7 6 0 1.204799 0.046767 -2.166501 8 6 0 -0.034360 -0.051405 -2.864440 9 6 0 -1.265723 -0.064161 -2.108174 10 6 0 -1.218174 -0.007233 -0.712615 11 1 0 -2.152279 -0.015757 -0.154036 12 6 0 -2.519219 -0.133356 -2.791146 13 6 0 -2.572055 -0.188414 -4.157277 14 6 0 -1.364493 -0.174634 -4.907719 15 6 0 -0.139811 -0.109493 -4.290694 16 1 0 0.767712 -0.119052 -4.877349 17 1 0 -1.412113 -0.220203 -5.992520 18 1 0 -3.527979 -0.242148 -4.670744 19 1 0 -3.429587 -0.140678 -2.196598 20 6 0 2.489784 0.162938 -2.895604 21 8 0 2.728149 -0.228627 -4.027424 22 1 0 3.296222 0.668530 -2.329477 23 1 0 3.401825 0.040148 -0.459331 24 1 0 3.343771 0.108936 1.959285 25 1 0 1.178406 0.129519 3.201133 26 1 0 -0.954778 0.064405 1.941404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429256 0.000000 3 C 2.435256 1.368109 0.000000 4 C 2.804648 2.409880 1.421709 0.000000 5 C 2.451120 2.805426 2.433949 1.372274 0.000000 6 C 1.444603 2.488530 2.857387 2.448157 1.433240 7 C 2.477111 3.783728 4.282199 3.769826 2.522525 8 C 2.857269 4.286407 5.127366 4.921914 3.811778 9 C 2.447501 3.750660 4.882006 5.086887 4.281025 10 C 1.397240 2.457000 3.707713 4.201681 3.732779 11 H 2.145841 2.667383 4.031069 4.821895 4.595320 12 C 3.749402 4.911203 6.147639 6.477177 5.709715 13 C 4.880230 6.147119 7.313569 7.472544 6.537454 14 C 5.086810 6.477811 7.474036 7.360141 6.240365 15 C 4.286503 5.715344 6.543482 6.243959 5.038035 16 H 4.933288 6.347008 7.008213 6.497397 5.191125 17 H 6.150948 7.551452 8.517463 8.332738 7.157469 18 H 5.846049 7.045513 8.264974 8.502118 7.604607 19 H 4.061918 4.988326 6.314685 6.864573 6.281202 20 C 3.821748 4.983344 5.180108 4.302156 2.930947 21 O 4.871861 6.100333 6.344438 5.452350 4.082991 22 H 4.088307 5.027650 4.955492 3.880085 2.582408 23 H 3.443740 3.887233 3.403296 2.113564 1.083056 24 H 3.891180 3.387907 2.172316 1.086637 2.128122 25 H 3.424831 2.136814 1.086167 2.177036 3.409194 26 H 2.166250 1.087320 2.139395 3.406364 3.892584 6 7 8 9 10 6 C 0.000000 7 C 1.425538 0.000000 8 C 2.475327 1.425578 0.000000 9 C 2.850955 2.473699 1.445115 0.000000 10 C 2.452234 2.826216 2.456362 1.397528 0.000000 11 H 3.436613 3.914576 3.439933 2.146388 1.088410 12 C 4.280110 3.780336 2.487290 1.429158 2.455385 13 C 5.119636 4.275878 2.851332 2.433263 3.705606 14 C 4.915588 3.763584 2.441195 2.803465 4.200992 15 C 3.809611 2.518847 1.431327 2.456244 3.738445 16 H 4.166251 2.750861 2.167879 3.436016 4.615328 17 H 5.886675 4.643051 3.422219 3.890234 5.287755 18 H 6.180668 5.362265 3.937574 3.422900 4.588808 19 H 4.888614 4.638274 3.461438 2.167021 2.666526 20 C 2.495909 1.481983 2.533420 3.843885 4.306199 21 O 3.622570 2.420634 3.002565 4.434139 5.158530 22 H 2.671914 2.187966 3.449241 4.625705 4.842588 23 H 2.187588 2.782336 4.195270 4.951320 4.627179 24 H 3.428117 4.647706 5.891162 6.149928 5.288089 25 H 3.943381 5.368336 6.188272 5.848078 4.591266 26 H 3.461587 4.641009 4.894559 4.063532 2.668019 11 12 13 14 15 11 H 0.000000 12 C 2.665113 0.000000 13 C 4.028891 1.368261 0.000000 14 C 4.821137 2.411427 1.421815 0.000000 15 C 4.601170 2.812614 2.437179 1.372884 0.000000 16 H 5.553981 3.893117 3.417215 2.133146 1.080672 17 H 5.888764 3.388513 2.171311 1.086801 2.127726 18 H 4.726992 2.135958 1.086427 2.177472 3.411996 19 H 2.412298 1.087342 2.140539 3.408218 3.899852 20 C 5.394152 5.018846 5.228526 4.360965 2.989191 21 O 6.234343 5.391876 5.301947 4.186592 2.882481 22 H 5.906518 5.888592 6.205794 5.392636 4.032122 23 H 5.562769 6.366021 7.029530 6.523195 5.219666 24 H 5.889672 7.549831 8.514561 8.330901 7.158582 25 H 4.729876 7.046201 8.265183 8.503666 7.610670 26 H 2.414809 4.988348 6.314540 6.865529 6.287564 16 17 18 19 20 16 H 0.000000 17 H 2.450607 0.000000 18 H 4.302417 2.494887 0.000000 19 H 4.980383 4.299483 2.478180 0.000000 20 C 2.640523 4.996247 6.287184 5.968228 0.000000 21 O 2.139554 4.582951 6.289131 6.424747 1.221130 22 H 3.674955 6.031264 7.271903 6.775617 1.107458 23 H 5.146141 7.338798 8.114053 7.051169 2.604289 24 H 7.309419 9.271351 9.555180 7.950600 4.929721 25 H 8.092733 9.558051 9.179032 7.102261 6.236267 26 H 7.035340 7.952188 7.101818 4.825950 5.938970 21 22 23 24 25 21 O 0.000000 22 H 2.002654 0.000000 23 H 3.641066 1.975718 0.000000 24 H 6.027737 4.325376 2.420290 0.000000 25 H 7.401486 5.946706 4.283757 2.496280 0.000000 26 H 7.019738 6.056103 4.974345 4.298817 2.478232 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704275 0.4426452 0.3045060 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6331123750 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000131 0.000062 0.000014 Rot= 1.000000 0.000030 -0.000021 0.000041 Ang= 0.01 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) = -652.845265583 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004491 -0.000004169 -0.000003149 2 6 0.000005304 0.000000179 0.000007400 3 6 -0.000009873 0.000002504 -0.000003647 4 6 0.000001930 -0.000004412 -0.000002027 5 6 0.000005990 0.000003810 -0.000001731 6 6 -0.000153515 0.001558716 -0.000011901 7 6 -0.000067955 -0.001383203 -0.000338755 8 6 0.000005585 0.000001406 0.000005134 9 6 -0.000001710 -0.000003336 0.000002617 10 6 -0.000001618 0.000002180 -0.000006633 11 1 0.000000390 -0.000000627 0.000000822 12 6 -0.000000460 -0.000000170 -0.000001862 13 6 -0.000003479 -0.000002646 0.000004330 14 6 0.000003876 0.000003177 0.000001720 15 6 -0.000008953 0.000007536 -0.000007463 16 1 -0.000006325 -0.000003457 0.000002114 17 1 -0.000000985 -0.000000411 0.000000172 18 1 -0.000000394 0.000000224 -0.000000007 19 1 -0.000001021 0.000001078 -0.000000340 20 6 0.000797431 -0.001965215 0.001088741 21 8 -0.000562022 0.001784459 -0.000735742 22 1 -0.000004072 -0.000000362 -0.000000537 23 1 -0.000003058 0.000004422 -0.000000707 24 1 -0.000001824 0.000000501 0.000001113 25 1 0.000002118 -0.000001434 0.000001103 26 1 0.000000150 -0.000000748 -0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965215 RMS 0.000426848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131604 RMS 0.000236911 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 27 out of 61 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= -5.65D-07 DEPred=-5.99D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 5.11D-03 DXMaxT set to 6.41D-01 ITU= 0 1 0 Eigenvalues --- 0.01007 0.01465 0.01584 0.01711 0.01788 Eigenvalues --- 0.01861 0.01913 0.01958 0.01997 0.02062 Eigenvalues --- 0.02095 0.02117 0.02157 0.02178 0.02216 Eigenvalues --- 0.02227 0.02276 0.02412 0.02492 0.02574 Eigenvalues --- 0.02796 0.04650 0.13678 0.13951 0.14598 Eigenvalues --- 0.15115 0.15509 0.15836 0.15931 0.15997 Eigenvalues --- 0.16017 0.16138 0.19044 0.20996 0.21396 Eigenvalues --- 0.21774 0.22154 0.22471 0.23108 0.23998 Eigenvalues --- 0.24203 0.24966 0.29770 0.30198 0.32697 Eigenvalues --- 0.33223 0.35005 0.35126 0.35137 0.35182 Eigenvalues --- 0.35195 0.35229 0.35272 0.35638 0.36001 Eigenvalues --- 0.36893 0.37642 0.39049 0.39259 0.40594 Eigenvalues --- 0.40901 0.41444 0.44027 0.45999 0.48014 Eigenvalues --- 0.48858 0.49358 0.49867 0.51111 0.66772 Eigenvalues --- 0.852381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.85854160D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05897 -0.05897 Iteration 1 RMS(Cart)= 0.00015191 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70090 0.00000 -0.00000 0.00001 0.00001 2.70091 R2 2.72990 -0.00000 0.00001 -0.00001 -0.00000 2.72990 R3 2.64040 -0.00001 -0.00000 0.00000 -0.00000 2.64040 R4 2.58535 -0.00001 0.00000 -0.00002 -0.00002 2.58533 R5 2.05474 -0.00000 0.00000 -0.00000 -0.00000 2.05473 R6 2.68664 0.00000 0.00000 0.00001 0.00001 2.68665 R7 2.05256 0.00000 -0.00000 0.00000 0.00000 2.05256 R8 2.59322 0.00000 -0.00000 0.00000 -0.00000 2.59322 R9 2.05345 -0.00000 -0.00000 -0.00000 -0.00000 2.05344 R10 2.70843 0.00000 -0.00000 0.00001 0.00001 2.70844 R11 2.04668 -0.00000 0.00000 -0.00001 -0.00001 2.04667 R12 2.69388 0.00001 -0.00001 0.00003 0.00002 2.69390 R13 2.69395 0.00002 -0.00000 0.00000 0.00000 2.69395 R14 2.80054 0.00001 -0.00000 0.00003 0.00002 2.80057 R15 2.73087 0.00001 -0.00000 0.00001 0.00001 2.73088 R16 2.70482 0.00001 0.00000 0.00001 0.00001 2.70482 R17 2.64094 -0.00001 0.00000 -0.00001 -0.00001 2.64093 R18 2.70072 0.00000 -0.00000 0.00000 0.00000 2.70072 R19 2.05680 0.00000 0.00000 -0.00000 -0.00000 2.05680 R20 2.58564 -0.00001 0.00000 -0.00001 -0.00001 2.58563 R21 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R22 2.68684 -0.00000 0.00000 0.00000 0.00000 2.68684 R23 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R24 2.59437 -0.00000 -0.00000 -0.00000 -0.00000 2.59437 R25 2.05376 -0.00000 -0.00000 0.00000 -0.00000 2.05376 R26 2.04217 -0.00001 0.00000 -0.00001 -0.00001 2.04217 R27 2.30760 -0.00000 -0.00000 -0.00000 -0.00001 2.30760 R28 2.09279 -0.00000 -0.00001 -0.00000 -0.00001 2.09278 A1 2.09396 0.00000 -0.00000 0.00002 0.00002 2.09397 A2 2.10739 -0.00000 0.00000 -0.00002 -0.00002 2.10737 A3 2.08181 0.00000 0.00000 0.00000 0.00001 2.08181 A4 2.11238 0.00000 0.00000 -0.00000 -0.00000 2.11238 A5 2.06256 -0.00000 0.00000 -0.00001 -0.00001 2.06255 A6 2.10821 0.00000 -0.00000 0.00002 0.00001 2.10822 A7 2.08536 -0.00000 0.00000 -0.00001 -0.00001 2.08536 A8 2.10551 0.00000 -0.00001 0.00002 0.00002 2.10552 A9 2.09225 -0.00000 0.00001 -0.00002 -0.00001 2.09224 A10 2.11486 0.00000 -0.00000 0.00001 0.00001 2.11487 A11 2.08398 -0.00000 0.00001 -0.00002 -0.00002 2.08396 A12 2.08429 0.00000 -0.00000 0.00001 0.00000 2.08429 A13 2.12083 0.00000 0.00000 -0.00001 -0.00000 2.12083 A14 2.06541 0.00000 -0.00001 0.00000 -0.00001 2.06540 A15 2.09666 -0.00000 0.00001 0.00000 0.00001 2.09666 A16 2.03851 -0.00000 -0.00000 -0.00001 -0.00001 2.03850 A17 2.08258 0.00002 -0.00000 0.00000 -0.00000 2.08258 A18 2.16178 -0.00001 0.00000 0.00001 0.00002 2.16180 A19 2.10311 -0.00002 0.00000 -0.00001 -0.00001 2.10310 A20 2.06419 -0.00002 0.00004 -0.00008 -0.00004 2.06415 A21 2.11557 0.00003 -0.00004 0.00009 0.00005 2.11561 A22 2.07723 0.00001 0.00000 0.00000 0.00001 2.07723 A23 2.15878 0.00001 -0.00001 0.00003 0.00002 2.15880 A24 2.04692 -0.00002 0.00000 -0.00003 -0.00003 2.04689 A25 2.08660 0.00000 0.00000 -0.00000 -0.00000 2.08660 A26 2.09173 0.00001 -0.00000 0.00002 0.00002 2.09175 A27 2.10485 -0.00001 0.00000 -0.00002 -0.00002 2.10483 A28 2.13395 0.00000 -0.00000 0.00001 0.00000 2.13395 A29 2.07437 -0.00000 0.00000 -0.00001 -0.00000 2.07436 A30 2.07483 -0.00000 0.00000 0.00000 0.00000 2.07483 A31 2.10942 0.00000 -0.00000 0.00000 0.00000 2.10943 A32 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 A33 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A34 2.08725 -0.00000 0.00000 -0.00002 -0.00001 2.08724 A35 2.10348 0.00000 -0.00000 0.00001 0.00001 2.10349 A36 2.09245 0.00000 0.00000 0.00000 0.00001 2.09246 A37 2.11867 0.00000 -0.00000 0.00001 0.00001 2.11868 A38 2.08198 -0.00000 0.00000 -0.00000 -0.00000 2.08198 A39 2.08253 -0.00000 0.00000 -0.00001 -0.00001 2.08252 A40 2.11238 0.00001 -0.00000 0.00002 0.00001 2.11239 A41 2.07080 -0.00000 0.00001 -0.00000 0.00000 2.07080 A42 2.09986 -0.00001 -0.00000 -0.00002 -0.00002 2.09984 A43 2.21444 0.00003 -0.00005 0.00011 0.00006 2.21450 A44 1.99949 -0.00002 0.00004 -0.00008 -0.00004 1.99945 A45 2.06924 -0.00002 0.00001 -0.00004 -0.00002 2.06921 D1 -0.01096 0.00001 0.00000 0.00003 0.00004 -0.01092 D2 3.13860 -0.00000 0.00000 0.00003 0.00003 3.13863 D3 3.12232 0.00005 0.00001 0.00007 0.00008 3.12240 D4 -0.01131 0.00003 0.00001 0.00006 0.00007 -0.01124 D5 0.03046 -0.00002 -0.00001 -0.00008 -0.00010 0.03037 D6 -3.13686 -0.00006 0.00002 -0.00010 -0.00008 -3.13693 D7 -3.10293 -0.00006 -0.00002 -0.00011 -0.00013 -3.10307 D8 0.01293 -0.00009 0.00001 -0.00013 -0.00011 0.01281 D9 -3.11774 -0.00011 -0.00003 -0.00001 -0.00004 -3.11777 D10 0.01470 -0.00002 -0.00001 -0.00002 -0.00003 0.01467 D11 0.01560 -0.00007 -0.00002 0.00002 0.00000 0.01560 D12 -3.13515 0.00002 -0.00000 0.00001 0.00001 -3.13514 D13 -0.01024 0.00000 0.00001 0.00001 0.00002 -0.01022 D14 -3.13930 -0.00001 -0.00001 0.00002 0.00001 -3.13929 D15 3.12318 0.00002 0.00001 0.00002 0.00003 3.12321 D16 -0.00588 0.00001 -0.00000 0.00002 0.00002 -0.00586 D17 0.01090 -0.00001 -0.00001 -0.00001 -0.00001 0.01088 D18 -3.11899 -0.00000 -0.00001 -0.00006 -0.00007 -3.11906 D19 3.14005 -0.00000 0.00001 -0.00001 -0.00001 3.14005 D20 0.01017 0.00001 -0.00000 -0.00006 -0.00006 0.01010 D21 0.01024 0.00000 -0.00000 -0.00005 -0.00005 0.01019 D22 -3.10538 0.00002 -0.00003 -0.00006 -0.00009 -3.10547 D23 3.14013 -0.00001 0.00000 0.00000 0.00001 3.14013 D24 0.02451 0.00001 -0.00002 -0.00001 -0.00003 0.02448 D25 -0.03033 0.00002 0.00001 0.00009 0.00010 -0.03022 D26 3.13828 0.00005 -0.00002 0.00010 0.00008 3.13837 D27 3.08483 0.00000 0.00004 0.00011 0.00014 3.08498 D28 -0.02974 0.00003 0.00001 0.00012 0.00012 -0.02962 D29 -0.04599 0.00025 0.00002 0.00015 0.00017 -0.04583 D30 3.06858 -0.00029 0.00006 0.00020 0.00026 3.06884 D31 3.06794 0.00022 0.00005 0.00014 0.00019 3.06813 D32 -0.10067 -0.00033 0.00009 0.00019 0.00028 -0.10039 D33 0.05042 -0.00025 -0.00004 -0.00007 -0.00011 0.05032 D34 -3.11647 -0.00022 -0.00003 -0.00009 -0.00011 -3.11658 D35 -3.06335 0.00031 -0.00008 -0.00012 -0.00020 -3.06355 D36 0.05294 0.00034 -0.00007 -0.00014 -0.00021 0.05274 D37 2.72271 0.00213 0.00000 0.00000 0.00000 2.72271 D38 -0.42619 0.00028 0.00011 -0.00012 -0.00002 -0.42621 D39 -0.44610 0.00158 0.00004 0.00005 0.00009 -0.44601 D40 2.68819 -0.00028 0.00015 -0.00008 0.00007 2.68826 D41 -0.02206 0.00009 0.00003 -0.00004 -0.00001 -0.02207 D42 3.11845 0.00005 0.00002 -0.00002 -0.00001 3.11845 D43 -3.13997 0.00006 0.00002 -0.00002 -0.00000 -3.13997 D44 0.00054 0.00002 0.00001 -0.00000 0.00000 0.00055 D45 -3.11680 -0.00005 -0.00002 0.00004 0.00002 -3.11678 D46 0.04368 -0.00003 -0.00006 0.00014 0.00008 0.04376 D47 -0.00010 -0.00002 -0.00001 0.00002 0.00001 -0.00009 D48 -3.12280 0.00000 -0.00005 0.00012 0.00007 -3.12274 D49 -0.01099 0.00007 -0.00000 0.00006 0.00006 -0.01093 D50 3.13976 -0.00002 -0.00002 0.00007 0.00005 3.13981 D51 3.13168 0.00011 0.00001 0.00005 0.00006 3.13174 D52 -0.00075 0.00002 -0.00000 0.00005 0.00005 -0.00070 D53 0.00034 -0.00001 0.00000 -0.00000 -0.00000 0.00034 D54 -3.14082 0.00000 -0.00000 0.00002 0.00002 -3.14080 D55 3.14084 -0.00005 -0.00001 0.00002 0.00000 3.14085 D56 -0.00032 -0.00003 -0.00001 0.00004 0.00002 -0.00030 D57 -0.00164 -0.00000 -0.00000 -0.00001 -0.00001 -0.00165 D58 3.14026 0.00001 0.00000 0.00001 0.00001 3.14027 D59 3.13951 -0.00002 -0.00000 -0.00003 -0.00003 3.13948 D60 -0.00178 -0.00001 0.00000 -0.00001 -0.00001 -0.00179 D61 0.00211 0.00001 -0.00000 0.00002 0.00002 0.00213 D62 3.13986 0.00000 0.00002 -0.00003 -0.00002 3.13984 D63 -3.13978 0.00000 -0.00001 0.00001 0.00000 -3.13978 D64 -0.00204 -0.00001 0.00001 -0.00005 -0.00004 -0.00208 D65 -0.00122 -0.00000 0.00001 -0.00003 -0.00002 -0.00124 D66 3.12117 -0.00002 0.00005 -0.00013 -0.00008 3.12109 D67 -3.13897 0.00001 -0.00001 0.00003 0.00002 -3.13895 D68 -0.01657 -0.00001 0.00003 -0.00007 -0.00004 -0.01661 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.398925D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4446 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3972 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3681 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4217 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3723 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4332 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0831 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4255 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4256 -DE/DX = 0.0 ! ! R14 R(7,20) 1.482 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4313 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3975 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4292 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4218 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3729 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0868 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0807 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2211 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1075 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9748 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.7447 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2788 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0306 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.1762 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7916 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4825 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.6366 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.877 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1726 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.403 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.4211 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5147 -DE/DX = 0.0 ! ! A14 A(4,5,23) 118.339 -DE/DX = 0.0 ! ! A15 A(6,5,23) 120.1295 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.7982 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.3229 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.8611 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.4993 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.2691 -DE/DX = 0.0 ! ! A21 A(8,7,20) 121.213 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.0163 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.6888 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.2799 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5536 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.8474 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.5989 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2663 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8525 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8792 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8611 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2525 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8865 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.5905 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.5207 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.8887 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.3908 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.2889 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.3199 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0302 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.648 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.3129 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.878 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.5622 -DE/DX = 0.0 ! ! A45 A(21,20,22) 118.5585 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.6278 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.8285 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 178.8957 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.6479 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.7455 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.7287 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) -177.7851 -DE/DX = -0.0001 ! ! D8 D(10,1,6,7) 0.7408 -DE/DX = -0.0001 ! ! D9 D(2,1,10,9) -178.6332 -DE/DX = -0.0001 ! ! D10 D(2,1,10,11) 0.8421 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.8937 -DE/DX = -0.0001 ! ! D12 D(6,1,10,11) -179.631 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.5865 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.8685 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 178.9452 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.3368 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.6244 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -178.705 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9119 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.5825 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.5867 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -177.925 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.916 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.4043 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -1.7375 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8103 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) 176.7479 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.7042 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -2.6353 -DE/DX = 0.0003 ! ! D30 D(1,6,7,20) 175.8169 -DE/DX = -0.0003 ! ! D31 D(5,6,7,8) 175.7801 -DE/DX = 0.0002 ! ! D32 D(5,6,7,20) -5.7678 -DE/DX = -0.0003 ! ! D33 D(6,7,8,9) 2.8891 -DE/DX = -0.0003 ! ! D34 D(6,7,8,15) -178.5605 -DE/DX = -0.0002 ! ! D35 D(20,7,8,9) -175.517 -DE/DX = 0.0003 ! ! D36 D(20,7,8,15) 3.0335 -DE/DX = 0.0003 ! ! D37 D(6,7,20,21) 155.9999 -DE/DX = 0.0021 ! ! D38 D(6,7,20,22) -24.4189 -DE/DX = 0.0003 ! ! D39 D(8,7,20,21) -25.5595 -DE/DX = 0.0016 ! ! D40 D(8,7,20,22) 154.0217 -DE/DX = -0.0003 ! ! D41 D(7,8,9,10) -1.2642 -DE/DX = 0.0001 ! ! D42 D(7,8,9,12) 178.674 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) -179.9072 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) 0.0311 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -178.5793 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 2.5028 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -0.0056 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -178.9235 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.63 -DE/DX = 0.0001 ! ! D50 D(8,9,10,11) 179.8949 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.4323 -DE/DX = 0.0001 ! ! D52 D(12,9,10,11) -0.0429 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.0195 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.9559 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.9571 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) -0.0183 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.094 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9234 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.8807 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.1018 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.1209 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.9006 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.8964 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.1168 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0699 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.83 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.8495 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.9495 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00874975 RMS(Int)= 0.00575648 Iteration 2 RMS(Cart)= 0.00018961 RMS(Int)= 0.00575311 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00575311 Iteration 1 RMS(Cart)= 0.00372417 RMS(Int)= 0.00244915 Iteration 2 RMS(Cart)= 0.00158664 RMS(Int)= 0.00273210 Iteration 3 RMS(Cart)= 0.00067586 RMS(Int)= 0.00299657 Iteration 4 RMS(Cart)= 0.00028790 RMS(Int)= 0.00312832 Iteration 5 RMS(Cart)= 0.00012263 RMS(Int)= 0.00318739 Iteration 6 RMS(Cart)= 0.00005224 RMS(Int)= 0.00321304 Iteration 7 RMS(Cart)= 0.00002225 RMS(Int)= 0.00322406 Iteration 8 RMS(Cart)= 0.00000948 RMS(Int)= 0.00322877 Iteration 9 RMS(Cart)= 0.00000404 RMS(Int)= 0.00323078 Iteration 10 RMS(Cart)= 0.00000172 RMS(Int)= 0.00323163 Iteration 11 RMS(Cart)= 0.00000073 RMS(Int)= 0.00323200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011865 0.044928 -0.008310 2 6 0 -0.001263 0.081218 1.420465 3 6 0 1.176069 0.116396 2.116372 4 6 0 2.408383 0.104409 1.407562 5 6 0 2.438629 0.070279 0.036058 6 6 0 1.233689 0.057840 -0.739991 7 6 0 1.207914 0.023715 -2.165094 8 6 0 -0.032203 -0.063932 -2.863141 9 6 0 -1.264123 -0.069718 -2.107588 10 6 0 -1.217280 -0.011024 -0.712276 11 1 0 -2.151793 -0.013457 -0.154317 12 6 0 -2.517684 -0.131638 -2.791153 13 6 0 -2.570278 -0.185393 -4.157302 14 6 0 -1.362353 -0.177346 -4.907162 15 6 0 -0.137604 -0.119750 -4.289532 16 1 0 0.770052 -0.134538 -4.875866 17 1 0 -1.409727 -0.221717 -5.992023 18 1 0 -3.526266 -0.233284 -4.671227 19 1 0 -3.428350 -0.133672 -2.197015 20 6 0 2.492129 0.151653 -2.893618 21 8 0 2.707312 -0.153894 -4.056432 22 1 0 3.294120 0.660744 -2.324325 23 1 0 3.402536 0.027150 -0.455905 24 1 0 3.342851 0.111191 1.962089 25 1 0 1.176676 0.141988 3.202239 26 1 0 -0.955685 0.073270 1.941309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429274 0.000000 3 C 2.435276 1.368077 0.000000 4 C 2.804609 2.409792 1.421672 0.000000 5 C 2.451028 2.805312 2.433905 1.372262 0.000000 6 C 1.444621 2.488619 2.857544 2.448277 1.433279 7 C 2.477909 3.784395 4.282587 3.769815 2.522280 8 C 2.856979 4.286176 5.127181 4.921758 3.811611 9 C 2.447093 3.750301 4.881702 5.086639 4.280793 10 C 1.397041 2.456784 3.707506 4.201484 3.732598 11 H 2.145698 2.667149 4.030826 4.821676 4.595132 12 C 3.748936 4.910744 6.147287 6.476964 5.709548 13 C 4.879821 6.146738 7.313355 7.472533 6.537490 14 C 5.086451 6.477521 7.473948 7.360270 6.240530 15 C 4.286233 5.715159 6.543478 6.244132 5.038236 16 H 4.933225 6.347067 7.008510 6.497899 5.191637 17 H 6.150605 7.551193 8.517437 8.332957 7.157714 18 H 5.845615 7.045088 8.264728 8.502104 7.604647 19 H 4.061366 4.987711 6.314152 6.864190 6.280896 20 C 3.821829 4.983299 5.180082 4.302254 2.931294 21 O 4.880651 6.114577 6.365632 5.478258 4.107423 22 H 4.083221 5.021837 4.949974 3.875696 2.579132 23 H 3.443660 3.887099 3.403194 2.113485 1.083053 24 H 3.891142 3.387824 2.172274 1.086636 2.128118 25 H 3.424862 2.136810 1.086169 2.177011 3.409160 26 H 2.166244 1.087320 2.139365 3.406290 3.892475 6 7 8 9 10 6 C 0.000000 7 C 1.425744 0.000000 8 C 2.474889 1.425778 0.000000 9 C 2.850554 2.474470 1.445171 0.000000 10 C 2.452093 2.827270 2.456304 1.397332 0.000000 11 H 3.436508 3.915641 3.439904 2.146251 1.088412 12 C 4.279716 3.781028 2.487446 1.429165 2.455062 13 C 5.119310 4.276371 2.851566 2.433258 3.705295 14 C 4.915288 3.763727 2.441349 2.803364 4.200688 15 C 3.809360 2.518778 1.431369 2.456100 3.738219 16 H 4.166225 2.750464 2.167870 3.435903 4.615217 17 H 5.886394 4.643023 3.422334 3.890133 5.287453 18 H 6.180335 5.362762 3.937808 3.422907 4.588476 19 H 4.888170 4.639044 3.461561 2.167018 2.666144 20 C 2.496112 1.481999 2.533704 3.843992 4.306324 21 O 3.635268 2.420103 2.989478 4.424632 5.158121 22 H 2.668142 2.187102 3.446723 4.621485 4.837634 23 H 2.187589 2.781673 4.195296 4.951277 4.627082 24 H 3.428214 4.647499 5.891053 6.149733 5.287907 25 H 3.943541 5.368727 6.188104 5.847785 4.591064 26 H 3.461643 4.641785 4.894322 4.063145 2.667780 11 12 13 14 15 11 H 0.000000 12 C 2.664723 0.000000 13 C 4.028471 1.368217 0.000000 14 C 4.820748 2.411302 1.421773 0.000000 15 C 4.600898 2.812483 2.437148 1.372878 0.000000 16 H 5.553816 3.892974 3.417122 2.133064 1.080669 17 H 5.888365 3.388400 2.171267 1.086801 2.127714 18 H 4.726518 2.135942 1.086429 2.177456 3.411980 19 H 2.411776 1.087343 2.140487 3.408100 3.899721 20 C 5.394167 5.018862 5.228619 4.361150 2.989604 21 O 6.233549 5.376059 5.278647 4.157699 2.854654 22 H 5.900970 5.884120 6.202170 5.390379 4.030873 23 H 5.562660 6.366130 7.029937 6.523778 5.220237 24 H 5.889468 7.549712 8.514693 8.331195 7.158888 25 H 4.729624 7.045844 8.264967 8.503590 7.610682 26 H 2.414507 4.987788 6.314021 6.865111 6.287280 16 17 18 19 20 16 H 0.000000 17 H 2.450478 0.000000 18 H 4.302322 2.494870 0.000000 19 H 4.980243 4.299381 2.478151 0.000000 20 C 2.641356 4.996398 6.287221 5.968143 0.000000 21 O 2.103526 4.549848 6.264325 6.411254 1.221393 22 H 3.676106 6.029670 7.268074 6.770443 1.107455 23 H 5.147055 7.339510 8.114497 7.051123 2.605146 24 H 7.310083 9.271770 9.555329 7.950300 4.929833 25 H 8.093059 9.558045 9.178778 7.101704 6.236183 26 H 7.035285 7.951788 7.101232 4.825207 5.938862 21 22 23 24 25 21 O 0.000000 22 H 2.002043 0.000000 23 H 3.671500 1.975902 0.000000 24 H 6.057787 4.321774 2.420190 0.000000 25 H 7.424197 5.941009 4.283650 2.496244 0.000000 26 H 7.031504 6.049926 4.974219 4.298754 2.478232 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9723207 0.4424062 0.3044115 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7703134654 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001474 -0.008470 -0.001631 Rot= 0.999997 -0.001340 -0.000405 -0.001901 Ang= -0.27 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) = -652.845287666 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290714 0.000163496 0.000152677 2 6 -0.000035332 0.000019476 -0.000003132 3 6 -0.000001142 0.000014284 0.000039509 4 6 -0.000029051 -0.000015271 0.000014470 5 6 -0.000056318 -0.000252129 -0.000006784 6 6 -0.000005400 0.000523523 0.000188349 7 6 0.000880486 -0.001818437 0.000639166 8 6 0.000046153 -0.000410282 -0.000486364 9 6 0.000037721 0.000060162 -0.000169731 10 6 -0.000081320 0.000113069 0.000014595 11 1 -0.000004773 -0.000066557 0.000013187 12 6 0.000027244 0.000002792 0.000096693 13 6 -0.000028652 0.000029722 -0.000167604 14 6 -0.000344977 -0.000041288 0.000229785 15 6 -0.000149794 -0.000443956 -0.000314681 16 1 -0.000288018 0.000140430 0.000230042 17 1 0.000000784 0.000029151 -0.000009718 18 1 -0.000026652 0.000000800 0.000015559 19 1 0.000003051 -0.000016623 0.000011595 20 6 -0.002916905 0.006441339 -0.002103826 21 8 0.001676116 -0.001575008 0.000617269 22 1 0.001043006 -0.002932875 0.001007616 23 1 -0.000038084 0.000010595 -0.000017747 24 1 0.000001482 0.000018900 0.000005296 25 1 -0.000000302 -0.000000105 -0.000001669 26 1 -0.000000037 0.000004792 0.000005447 ------------------------------------------------------------------- Cartesian Forces: Max 0.006441339 RMS 0.000993341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003193338 RMS 0.000545068 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01007 0.01465 0.01586 0.01711 0.01788 Eigenvalues --- 0.01861 0.01913 0.01958 0.01998 0.02062 Eigenvalues --- 0.02095 0.02117 0.02157 0.02178 0.02216 Eigenvalues --- 0.02227 0.02276 0.02411 0.02492 0.02575 Eigenvalues --- 0.02796 0.04659 0.13677 0.13951 0.14598 Eigenvalues --- 0.15114 0.15509 0.15836 0.15931 0.15997 Eigenvalues --- 0.16017 0.16138 0.19040 0.20997 0.21394 Eigenvalues --- 0.21772 0.22150 0.22468 0.23106 0.23992 Eigenvalues --- 0.24204 0.24967 0.29770 0.30197 0.32699 Eigenvalues --- 0.33217 0.35005 0.35126 0.35137 0.35182 Eigenvalues --- 0.35195 0.35229 0.35272 0.35638 0.36001 Eigenvalues --- 0.36894 0.37642 0.39049 0.39259 0.40594 Eigenvalues --- 0.40901 0.41444 0.44028 0.45998 0.48014 Eigenvalues --- 0.48858 0.49358 0.49865 0.51110 0.66747 Eigenvalues --- 0.852381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.40001776D-04 EMin= 1.00658912D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01407962 RMS(Int)= 0.00054173 Iteration 2 RMS(Cart)= 0.00052129 RMS(Int)= 0.00012181 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012181 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70094 0.00001 0.00000 0.00007 0.00007 2.70101 R2 2.72994 -0.00024 0.00000 0.00043 0.00043 2.73037 R3 2.64002 -0.00011 0.00000 -0.00008 -0.00009 2.63994 R4 2.58529 -0.00005 0.00000 -0.00041 -0.00041 2.58488 R5 2.05474 0.00000 0.00000 -0.00002 -0.00002 2.05471 R6 2.68657 -0.00004 0.00000 -0.00046 -0.00046 2.68611 R7 2.05256 -0.00000 0.00000 -0.00004 -0.00004 2.05253 R8 2.59320 0.00005 0.00000 0.00026 0.00026 2.59346 R9 2.05344 0.00000 0.00000 0.00002 0.00002 2.05346 R10 2.70850 -0.00004 0.00000 0.00050 0.00050 2.70901 R11 2.04667 -0.00003 0.00000 -0.00070 -0.00070 2.04597 R12 2.69427 0.00034 0.00000 0.00320 0.00320 2.69746 R13 2.69433 0.00111 0.00000 0.00236 0.00236 2.69669 R14 2.80057 0.00023 0.00000 -0.00187 -0.00187 2.79870 R15 2.73098 0.00035 0.00000 -0.00014 -0.00014 2.73084 R16 2.70489 0.00023 0.00000 -0.00016 -0.00016 2.70473 R17 2.64057 0.00007 0.00000 -0.00013 -0.00013 2.64045 R18 2.70073 -0.00003 0.00000 -0.00026 -0.00026 2.70047 R19 2.05680 0.00001 0.00000 0.00004 0.00004 2.05684 R20 2.58556 -0.00014 0.00000 0.00009 0.00009 2.58565 R21 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R22 2.68676 -0.00023 0.00000 -0.00067 -0.00067 2.68609 R23 2.05305 0.00002 0.00000 -0.00001 -0.00001 2.05305 R24 2.59436 0.00027 0.00000 0.00073 0.00073 2.59509 R25 2.05376 0.00001 0.00000 0.00008 0.00008 2.05383 R26 2.04217 -0.00037 0.00000 -0.00065 -0.00065 2.04152 R27 2.30810 0.00010 0.00000 0.00096 0.00096 2.30906 R28 2.09279 -0.00007 0.00000 -0.00199 -0.00199 2.09080 A1 2.09403 0.00017 0.00000 0.00210 0.00210 2.09614 A2 2.10731 -0.00005 0.00000 -0.00262 -0.00261 2.10469 A3 2.08183 -0.00012 0.00000 0.00051 0.00050 2.08232 A4 2.11243 -0.00002 0.00000 0.00011 0.00010 2.11253 A5 2.06253 0.00002 0.00000 -0.00048 -0.00048 2.06205 A6 2.10821 0.00001 0.00000 0.00037 0.00037 2.10858 A7 2.08532 -0.00009 0.00000 -0.00144 -0.00144 2.08388 A8 2.10554 0.00004 0.00000 0.00081 0.00081 2.10635 A9 2.09226 0.00004 0.00000 0.00062 0.00062 2.09288 A10 2.11486 0.00001 0.00000 0.00101 0.00101 2.11587 A11 2.08396 -0.00001 0.00000 -0.00014 -0.00014 2.08382 A12 2.08430 0.00000 0.00000 -0.00087 -0.00087 2.08343 A13 2.12097 0.00008 0.00000 0.00115 0.00114 2.12212 A14 2.06530 -0.00001 0.00000 -0.00290 -0.00290 2.06240 A15 2.09660 -0.00007 0.00000 0.00176 0.00176 2.09836 A16 2.03833 -0.00015 0.00000 -0.00304 -0.00304 2.03529 A17 2.08341 0.00033 0.00000 -0.00078 -0.00079 2.08262 A18 2.16110 -0.00017 0.00000 0.00383 0.00384 2.16494 A19 2.10199 -0.00013 0.00000 -0.00082 -0.00085 2.10114 A20 2.06420 -0.00154 0.00000 -0.00120 -0.00122 2.06298 A21 2.11570 0.00167 0.00000 0.00265 0.00263 2.11833 A22 2.07798 -0.00053 0.00000 0.00011 0.00010 2.07809 A23 2.15836 0.00108 0.00000 0.00153 0.00153 2.15989 A24 2.04662 -0.00055 0.00000 -0.00159 -0.00159 2.04502 A25 2.08669 0.00029 0.00000 0.00008 0.00007 2.08676 A26 2.09187 0.00031 0.00000 0.00157 0.00157 2.09344 A27 2.10462 -0.00059 0.00000 -0.00164 -0.00164 2.10298 A28 2.13386 0.00016 0.00000 0.00056 0.00055 2.13441 A29 2.07442 -0.00009 0.00000 -0.00040 -0.00040 2.07402 A30 2.07490 -0.00008 0.00000 -0.00017 -0.00017 2.07472 A31 2.10946 0.00010 0.00000 -0.00013 -0.00013 2.10933 A32 2.06388 -0.00006 0.00000 -0.00010 -0.00010 2.06377 A33 2.10984 -0.00004 0.00000 0.00023 0.00024 2.11008 A34 2.08718 -0.00018 0.00000 -0.00105 -0.00105 2.08613 A35 2.10352 0.00006 0.00000 0.00042 0.00041 2.10394 A36 2.09249 0.00012 0.00000 0.00063 0.00063 2.09312 A37 2.11869 0.00019 0.00000 0.00097 0.00097 2.11966 A38 2.08198 -0.00009 0.00000 -0.00015 -0.00015 2.08183 A39 2.08252 -0.00010 0.00000 -0.00082 -0.00082 2.08170 A40 2.11255 0.00014 0.00000 0.00024 0.00024 2.11279 A41 2.07073 -0.00011 0.00000 -0.00157 -0.00157 2.06915 A42 2.09973 -0.00002 0.00000 0.00139 0.00139 2.10112 A43 2.21314 0.00183 0.00000 0.00785 0.00702 2.22016 A44 1.99820 -0.00049 0.00000 0.00164 0.00080 1.99901 A45 2.06782 -0.00092 0.00000 -0.00315 -0.00399 2.06384 D1 -0.01024 -0.00002 0.00000 -0.00288 -0.00288 -0.01312 D2 3.13852 -0.00001 0.00000 -0.00160 -0.00161 3.13691 D3 3.12482 -0.00005 0.00000 -0.00474 -0.00474 3.12007 D4 -0.00961 -0.00004 0.00000 -0.00347 -0.00347 -0.01308 D5 0.02927 0.00004 0.00000 0.00436 0.00435 0.03362 D6 -3.13962 0.00004 0.00000 0.00498 0.00498 -3.13464 D7 -3.10588 0.00007 0.00000 0.00621 0.00620 -3.09968 D8 0.00842 0.00008 0.00000 0.00683 0.00683 0.01524 D9 -3.12291 0.00006 0.00000 0.00467 0.00467 -3.11824 D10 0.01381 -0.00003 0.00000 0.00027 0.00027 0.01408 D11 0.01219 0.00003 0.00000 0.00283 0.00283 0.01502 D12 -3.13428 -0.00006 0.00000 -0.00157 -0.00157 -3.13585 D13 -0.01007 -0.00001 0.00000 -0.00061 -0.00061 -0.01067 D14 -3.13958 -0.00000 0.00000 0.00064 0.00064 -3.13895 D15 3.12418 -0.00003 0.00000 -0.00192 -0.00192 3.12226 D16 -0.00534 -0.00001 0.00000 -0.00067 -0.00068 -0.00602 D17 0.01034 0.00002 0.00000 0.00246 0.00246 0.01280 D18 -3.11920 -0.00000 0.00000 0.00191 0.00191 -3.11729 D19 3.13995 0.00000 0.00000 0.00123 0.00122 3.14118 D20 0.01042 -0.00001 0.00000 0.00067 0.00067 0.01109 D21 0.01027 0.00001 0.00000 -0.00074 -0.00074 0.00953 D22 -3.10455 -0.00002 0.00000 -0.00094 -0.00094 -3.10549 D23 3.13980 0.00003 0.00000 -0.00018 -0.00018 3.13962 D24 0.02498 -0.00001 0.00000 -0.00038 -0.00038 0.02460 D25 -0.02949 -0.00004 0.00000 -0.00259 -0.00259 -0.03208 D26 3.14073 -0.00005 0.00000 -0.00316 -0.00316 3.13758 D27 3.08486 0.00000 0.00000 -0.00246 -0.00246 3.08240 D28 -0.02810 -0.00001 0.00000 -0.00303 -0.00303 -0.03113 D29 -0.03355 -0.00014 0.00000 -0.01266 -0.01265 -0.04620 D30 3.05418 -0.00017 0.00000 0.00061 0.00059 3.05477 D31 3.07872 -0.00013 0.00000 -0.01211 -0.01210 3.06662 D32 -0.11674 -0.00016 0.00000 0.00116 0.00114 -0.11560 D33 0.03801 0.00008 0.00000 0.00897 0.00897 0.04698 D34 -3.12730 0.00010 0.00000 0.01117 0.01118 -3.11612 D35 -3.04810 0.00022 0.00000 -0.00457 -0.00458 -3.05268 D36 0.06977 0.00024 0.00000 -0.00236 -0.00237 0.06740 D37 2.82743 -0.00189 0.00000 0.00000 0.00000 2.82743 D38 -0.41258 0.00319 0.00000 0.07718 0.07718 -0.33540 D39 -0.36847 -0.00199 0.00000 0.01326 0.01327 -0.35521 D40 2.67470 0.00310 0.00000 0.09044 0.09045 2.76515 D41 -0.01757 0.00001 0.00000 0.00059 0.00059 -0.01699 D42 3.12111 0.00002 0.00000 0.00088 0.00088 3.12199 D43 -3.13696 -0.00003 0.00000 -0.00152 -0.00152 -3.13848 D44 0.00173 -0.00002 0.00000 -0.00123 -0.00123 0.00050 D45 -3.11917 0.00001 0.00000 -0.00175 -0.00175 -3.12092 D46 0.04223 -0.00007 0.00000 -0.00490 -0.00490 0.03733 D47 -0.00090 0.00003 0.00000 0.00044 0.00044 -0.00046 D48 -3.12268 -0.00005 0.00000 -0.00271 -0.00271 -3.12539 D49 -0.00758 -0.00007 0.00000 -0.00656 -0.00656 -0.01415 D50 3.13889 0.00002 0.00000 -0.00216 -0.00216 3.13673 D51 3.13693 -0.00007 0.00000 -0.00685 -0.00686 3.13008 D52 0.00022 0.00001 0.00000 -0.00245 -0.00246 -0.00223 D53 -0.00038 0.00000 0.00000 0.00100 0.00100 0.00062 D54 -3.14069 -0.00000 0.00000 -0.00012 -0.00012 -3.14080 D55 3.13828 0.00001 0.00000 0.00129 0.00129 3.13958 D56 -0.00203 0.00000 0.00000 0.00017 0.00018 -0.00185 D57 -0.00182 0.00001 0.00000 0.00006 0.00006 -0.00176 D58 3.14058 0.00001 0.00000 -0.00053 -0.00053 3.14005 D59 3.13845 0.00002 0.00000 0.00121 0.00121 3.13967 D60 -0.00233 0.00001 0.00000 0.00062 0.00062 -0.00171 D61 0.00270 -0.00001 0.00000 -0.00089 -0.00089 0.00181 D62 3.14000 0.00002 0.00000 -0.00016 -0.00016 3.13984 D63 -3.13969 -0.00000 0.00000 -0.00030 -0.00030 -3.14000 D64 -0.00240 0.00003 0.00000 0.00043 0.00043 -0.00197 D65 -0.00130 -0.00002 0.00000 0.00062 0.00062 -0.00068 D66 3.12016 0.00007 0.00000 0.00378 0.00379 3.12395 D67 -3.13859 -0.00004 0.00000 -0.00012 -0.00012 -3.13871 D68 -0.01713 0.00004 0.00000 0.00305 0.00305 -0.01408 Item Value Threshold Converged? Maximum Force 0.003441 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.112271 0.001800 NO RMS Displacement 0.014015 0.001200 NO Predicted change in Energy=-2.744263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009536 0.052349 -0.011338 2 6 0 -0.001783 0.085702 1.417562 3 6 0 1.173948 0.115719 2.115986 4 6 0 2.406532 0.100444 1.408200 5 6 0 2.439080 0.071149 0.036499 6 6 0 1.236147 0.066293 -0.743232 7 6 0 1.208923 0.041159 -2.170187 8 6 0 -0.032819 -0.054158 -2.866893 9 6 0 -1.263594 -0.065539 -2.109680 10 6 0 -1.215287 -0.004017 -0.714605 11 1 0 -2.149230 -0.008680 -0.155667 12 6 0 -2.518651 -0.136135 -2.789363 13 6 0 -2.574712 -0.194286 -4.155243 14 6 0 -1.368422 -0.182115 -4.907002 15 6 0 -0.142043 -0.115197 -4.292697 16 1 0 0.764557 -0.123403 -4.880158 17 1 0 -1.417560 -0.230121 -5.991670 18 1 0 -3.531609 -0.249280 -4.666756 19 1 0 -3.427486 -0.142249 -2.192449 20 6 0 2.492936 0.169231 -2.897030 21 8 0 2.715657 -0.127233 -4.061309 22 1 0 3.317902 0.601333 -2.299662 23 1 0 3.404774 0.026154 -0.450955 24 1 0 3.340523 0.101289 1.963591 25 1 0 1.173156 0.138517 3.201897 26 1 0 -0.957519 0.078493 1.935977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429311 0.000000 3 C 2.435192 1.367860 0.000000 4 C 2.802640 2.408379 1.421428 0.000000 5 C 2.449156 2.804525 2.434505 1.372401 0.000000 6 C 1.444849 2.490357 2.860322 2.449414 1.433545 7 C 2.478991 3.786785 4.286965 3.773942 2.526588 8 C 2.857636 4.286850 5.129740 4.924506 3.815190 9 C 2.447365 3.749196 4.881672 5.086537 4.281887 10 C 1.396996 2.454950 3.706080 4.199380 3.731515 11 H 2.145425 2.663736 4.027332 4.817942 4.593027 12 C 3.748147 4.907347 6.145012 6.475565 5.710303 13 C 4.879847 6.144470 7.312789 7.473391 6.540586 14 C 5.086164 6.476074 7.474939 7.362873 6.244951 15 C 4.286685 5.715514 6.546479 6.248358 5.043695 16 H 4.933103 6.347620 7.012190 6.503048 5.197633 17 H 6.150341 7.549894 8.518780 8.336129 7.162629 18 H 5.845416 7.042074 8.263237 8.502289 7.607392 19 H 4.059248 4.981925 6.308911 6.859981 6.279358 20 C 3.821419 4.984607 5.183910 4.306647 2.935662 21 O 4.884791 6.119464 6.371410 5.482967 4.111919 22 H 4.075494 5.010383 4.932576 3.850939 2.551680 23 H 3.442595 3.885812 3.402028 2.111508 1.082682 24 H 3.889169 3.386650 2.171975 1.086645 2.127720 25 H 3.425065 2.137083 1.086151 2.177158 3.409817 26 H 2.165962 1.087307 2.139379 3.405271 3.891652 6 7 8 9 10 6 C 0.000000 7 C 1.427436 0.000000 8 C 2.476836 1.427028 0.000000 9 C 2.851887 2.475558 1.445098 0.000000 10 C 2.452609 2.827995 2.456235 1.397265 0.000000 11 H 3.436806 3.916373 3.439770 2.146102 1.088432 12 C 4.280904 3.782807 2.488392 1.429028 2.453738 13 C 5.121754 4.279227 2.853192 2.433092 3.704353 14 C 4.917567 3.765995 2.441772 2.801712 4.198971 15 C 3.811961 2.520835 1.431284 2.454772 3.737239 16 H 4.168037 2.751087 2.166526 3.433991 4.613660 17 H 5.888643 4.644969 3.422382 3.888527 5.285778 18 H 6.182647 5.365618 3.939430 3.422907 4.587483 19 H 4.888066 4.640089 3.462138 2.166833 2.664011 20 C 2.495788 1.481011 2.535794 3.845329 4.306264 21 O 3.638136 2.423828 2.997680 4.432505 5.164100 22 H 2.653761 2.185944 3.461033 4.633672 4.840316 23 H 2.188602 2.788860 4.202410 4.955142 4.627676 24 H 3.428778 4.651393 5.893825 6.149574 5.285757 25 H 3.946294 5.373086 6.190454 5.847413 4.589550 26 H 3.462727 4.642784 4.892875 4.059774 2.664364 11 12 13 14 15 11 H 0.000000 12 C 2.662531 0.000000 13 C 4.026425 1.368267 0.000000 14 C 4.818187 2.410298 1.421416 0.000000 15 C 4.599475 2.812245 2.437832 1.373264 0.000000 16 H 5.551949 3.892434 3.417783 2.133956 1.080324 17 H 5.885857 3.387626 2.170887 1.086842 2.127595 18 H 4.724276 2.136233 1.086426 2.177522 3.412778 19 H 2.408373 1.087347 2.140676 3.407364 3.899475 20 C 5.394111 5.022037 5.234148 4.367324 2.995314 21 O 6.239810 5.386642 5.291628 4.171080 2.867078 22 H 5.904098 5.903306 6.228892 5.419746 4.056702 23 H 5.561958 6.370357 7.037371 6.533232 5.230571 24 H 5.885638 7.548302 8.515721 8.334238 7.163538 25 H 4.725797 7.042732 8.263461 8.503921 7.613348 26 H 2.408889 4.981168 6.308144 6.860256 6.284815 16 17 18 19 20 16 H 0.000000 17 H 2.451221 0.000000 18 H 4.303304 2.494988 0.000000 19 H 4.979694 4.299024 2.478809 0.000000 20 C 2.646833 5.002825 6.293030 5.970331 0.000000 21 O 2.115968 4.562933 6.277722 6.421142 1.221900 22 H 3.701861 6.061917 7.296744 6.787096 1.106404 23 H 5.158580 7.349837 8.121714 7.052725 2.614422 24 H 7.315940 9.275525 9.555658 7.945937 4.934436 25 H 8.096615 9.558734 9.176105 7.095330 6.240167 26 H 7.033206 7.946979 7.094326 4.815949 5.939009 21 22 23 24 25 21 O 0.000000 22 H 1.999227 0.000000 23 H 3.678731 1.938064 0.000000 24 H 6.061526 4.292538 2.416570 0.000000 25 H 7.429946 5.922946 4.282065 2.496451 0.000000 26 H 7.035764 6.040962 4.972905 4.298190 2.479099 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9700434 0.4423059 0.3041168 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4691936867 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000893 0.002392 -0.002518 Rot= 0.999999 -0.000689 -0.000148 -0.001416 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845560207 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032259 0.000011428 0.000002012 2 6 -0.000018949 -0.000002538 -0.000024771 3 6 0.000028255 -0.000011097 0.000006637 4 6 0.000003442 0.000019232 -0.000008371 5 6 -0.000038363 -0.000002832 0.000013987 6 6 -0.000081869 0.000746257 -0.000042527 7 6 -0.000023203 -0.000731105 -0.000091816 8 6 0.000016950 0.000025128 -0.000002186 9 6 0.000007561 0.000009645 0.000013714 10 6 0.000005613 -0.000005718 0.000019588 11 1 0.000001259 0.000004098 -0.000000034 12 6 0.000001869 -0.000006636 -0.000001595 13 6 0.000008844 0.000018611 0.000006416 14 6 0.000024329 -0.000017249 -0.000033231 15 6 0.000044695 -0.000048235 0.000048088 16 1 0.000052250 0.000041911 -0.000030906 17 1 0.000000967 -0.000003746 0.000002651 18 1 0.000001965 0.000003665 0.000000236 19 1 0.000004332 -0.000006753 0.000002497 20 6 0.000375804 -0.000882643 0.000348528 21 8 -0.000441887 0.000891868 -0.000244514 22 1 0.000028778 -0.000073747 0.000036739 23 1 0.000028697 0.000015246 -0.000018555 24 1 0.000007168 -0.000003128 -0.000004735 25 1 -0.000006632 0.000003022 -0.000004389 26 1 0.000000384 0.000005319 0.000006538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891868 RMS 0.000203560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001061655 RMS 0.000129439 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-04 DEPred=-2.74D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.0773D+00 3.7297D-01 Trust test= 9.93D-01 RLast= 1.24D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00999 0.01465 0.01597 0.01715 0.01789 Eigenvalues --- 0.01862 0.01913 0.01957 0.01998 0.02061 Eigenvalues --- 0.02094 0.02118 0.02157 0.02179 0.02216 Eigenvalues --- 0.02225 0.02278 0.02412 0.02493 0.02574 Eigenvalues --- 0.02796 0.04559 0.13677 0.13950 0.14600 Eigenvalues --- 0.15113 0.15510 0.15836 0.15931 0.15997 Eigenvalues --- 0.16017 0.16139 0.19042 0.20997 0.21409 Eigenvalues --- 0.21772 0.22152 0.22471 0.23116 0.24015 Eigenvalues --- 0.24203 0.24976 0.29773 0.30229 0.32746 Eigenvalues --- 0.33244 0.35006 0.35126 0.35137 0.35182 Eigenvalues --- 0.35196 0.35229 0.35272 0.35639 0.36004 Eigenvalues --- 0.36893 0.37661 0.39048 0.39263 0.40594 Eigenvalues --- 0.40909 0.41447 0.44030 0.46005 0.48047 Eigenvalues --- 0.48857 0.49366 0.49890 0.51121 0.67400 Eigenvalues --- 0.852371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.50286384D-06 EMin= 9.99096997D-03 Quartic linear search produced a step of 0.01635. Iteration 1 RMS(Cart)= 0.00155713 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70101 -0.00001 0.00000 -0.00003 -0.00003 2.70098 R2 2.73037 0.00002 0.00001 0.00008 0.00009 2.73046 R3 2.63994 0.00002 -0.00000 -0.00004 -0.00004 2.63990 R4 2.58488 0.00003 -0.00001 0.00006 0.00005 2.58493 R5 2.05471 0.00000 -0.00000 0.00001 0.00001 2.05472 R6 2.68611 0.00001 -0.00001 -0.00000 -0.00001 2.68610 R7 2.05253 -0.00000 -0.00000 -0.00001 -0.00001 2.05252 R8 2.59346 -0.00002 0.00000 -0.00004 -0.00004 2.59342 R9 2.05346 0.00000 0.00000 0.00001 0.00001 2.05347 R10 2.70901 -0.00002 0.00001 -0.00005 -0.00004 2.70897 R11 2.04597 0.00003 -0.00001 0.00009 0.00008 2.04605 R12 2.69746 -0.00007 0.00005 -0.00020 -0.00015 2.69731 R13 2.69669 -0.00018 0.00004 -0.00011 -0.00007 2.69662 R14 2.79870 -0.00011 -0.00003 -0.00015 -0.00018 2.79853 R15 2.73084 -0.00005 -0.00000 -0.00006 -0.00006 2.73078 R16 2.70473 -0.00004 -0.00000 0.00001 0.00000 2.70474 R17 2.64045 0.00003 -0.00000 0.00005 0.00005 2.64050 R18 2.70047 -0.00001 -0.00000 -0.00001 -0.00002 2.70045 R19 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R20 2.58565 0.00004 0.00000 0.00003 0.00003 2.58568 R21 2.05479 -0.00000 0.00000 -0.00001 -0.00001 2.05478 R22 2.68609 0.00003 -0.00001 0.00002 0.00001 2.68610 R23 2.05305 -0.00000 -0.00000 0.00000 0.00000 2.05305 R24 2.59509 -0.00002 0.00001 -0.00002 -0.00000 2.59509 R25 2.05383 -0.00000 0.00000 -0.00001 -0.00001 2.05382 R26 2.04152 0.00006 -0.00001 0.00005 0.00004 2.04156 R27 2.30906 -0.00006 0.00002 -0.00005 -0.00004 2.30902 R28 2.09080 0.00001 -0.00003 -0.00000 -0.00003 2.09077 A1 2.09614 -0.00003 0.00003 -0.00010 -0.00007 2.09607 A2 2.10469 0.00003 -0.00004 0.00010 0.00006 2.10475 A3 2.08232 -0.00000 0.00001 -0.00000 0.00001 2.08233 A4 2.11253 -0.00001 0.00000 0.00003 0.00003 2.11256 A5 2.06205 0.00001 -0.00001 0.00007 0.00007 2.06211 A6 2.10858 -0.00000 0.00001 -0.00010 -0.00009 2.10848 A7 2.08388 0.00001 -0.00002 0.00005 0.00003 2.08390 A8 2.10635 -0.00001 0.00001 -0.00012 -0.00010 2.10625 A9 2.09288 0.00000 0.00001 0.00007 0.00008 2.09296 A10 2.11587 -0.00001 0.00002 -0.00007 -0.00005 2.11582 A11 2.08382 0.00001 -0.00000 0.00009 0.00009 2.08391 A12 2.08343 -0.00000 -0.00001 -0.00002 -0.00004 2.08340 A13 2.12212 -0.00000 0.00002 0.00004 0.00006 2.12217 A14 2.06240 0.00001 -0.00005 -0.00003 -0.00008 2.06232 A15 2.09836 -0.00000 0.00003 0.00001 0.00004 2.09840 A16 2.03529 0.00003 -0.00005 0.00007 0.00002 2.03531 A17 2.08262 -0.00003 -0.00001 -0.00004 -0.00005 2.08257 A18 2.16494 0.00000 0.00006 -0.00002 0.00005 2.16499 A19 2.10114 0.00005 -0.00001 0.00012 0.00011 2.10125 A20 2.06298 0.00023 -0.00002 0.00059 0.00057 2.06355 A21 2.11833 -0.00029 0.00004 -0.00067 -0.00063 2.11770 A22 2.07809 0.00004 0.00000 -0.00001 -0.00001 2.07807 A23 2.15989 -0.00015 0.00002 -0.00015 -0.00012 2.15976 A24 2.04502 0.00010 -0.00003 0.00017 0.00014 2.04516 A25 2.08676 -0.00003 0.00000 -0.00000 -0.00000 2.08676 A26 2.09344 -0.00006 0.00003 -0.00012 -0.00009 2.09335 A27 2.10298 0.00008 -0.00003 0.00012 0.00009 2.10307 A28 2.13441 -0.00003 0.00001 -0.00003 -0.00002 2.13439 A29 2.07402 0.00001 -0.00001 0.00001 0.00001 2.07403 A30 2.07472 0.00001 -0.00000 0.00001 0.00001 2.07473 A31 2.10933 -0.00001 -0.00000 -0.00001 -0.00001 2.10932 A32 2.06377 0.00000 -0.00000 -0.00000 -0.00000 2.06377 A33 2.11008 0.00001 0.00000 0.00001 0.00001 2.11009 A34 2.08613 0.00003 -0.00002 0.00009 0.00008 2.08620 A35 2.10394 -0.00001 0.00001 -0.00006 -0.00005 2.10388 A36 2.09312 -0.00002 0.00001 -0.00003 -0.00002 2.09310 A37 2.11966 -0.00003 0.00002 -0.00008 -0.00006 2.11959 A38 2.08183 0.00002 -0.00000 0.00003 0.00003 2.08185 A39 2.08170 0.00001 -0.00001 0.00005 0.00004 2.08174 A40 2.11279 -0.00003 0.00000 -0.00006 -0.00005 2.11274 A41 2.06915 0.00001 -0.00003 0.00019 0.00016 2.06932 A42 2.10112 0.00002 0.00002 -0.00012 -0.00010 2.10102 A43 2.22016 -0.00029 0.00011 -0.00107 -0.00097 2.21919 A44 1.99901 0.00013 0.00001 0.00078 0.00078 1.99978 A45 2.06384 0.00014 -0.00007 0.00031 0.00024 2.06407 D1 -0.01312 0.00001 -0.00005 0.00036 0.00031 -0.01281 D2 3.13691 -0.00000 -0.00003 0.00006 0.00003 3.13694 D3 3.12007 0.00003 -0.00008 0.00043 0.00035 3.12043 D4 -0.01308 0.00002 -0.00006 0.00013 0.00007 -0.01301 D5 0.03362 -0.00002 0.00007 -0.00061 -0.00054 0.03308 D6 -3.13464 -0.00002 0.00008 0.00015 0.00023 -3.13441 D7 -3.09968 -0.00004 0.00010 -0.00069 -0.00059 -3.10027 D8 0.01524 -0.00004 0.00011 0.00008 0.00019 0.01544 D9 -3.11824 -0.00006 0.00008 -0.00066 -0.00059 -3.11882 D10 0.01408 -0.00001 0.00000 -0.00035 -0.00034 0.01374 D11 0.01502 -0.00004 0.00005 -0.00059 -0.00054 0.01448 D12 -3.13585 0.00001 -0.00003 -0.00027 -0.00030 -3.13615 D13 -0.01067 0.00001 -0.00001 0.00019 0.00018 -0.01050 D14 -3.13895 -0.00001 0.00001 -0.00025 -0.00024 -3.13918 D15 3.12226 0.00002 -0.00003 0.00049 0.00046 3.12272 D16 -0.00602 0.00001 -0.00001 0.00006 0.00005 -0.00597 D17 0.01280 -0.00001 0.00004 -0.00045 -0.00041 0.01239 D18 -3.11729 -0.00001 0.00003 -0.00042 -0.00039 -3.11768 D19 3.14118 -0.00000 0.00002 -0.00003 -0.00001 3.14117 D20 0.01109 0.00001 0.00001 0.00000 0.00002 0.01111 D21 0.00953 0.00000 -0.00001 0.00017 0.00016 0.00968 D22 -3.10549 0.00000 -0.00002 -0.00049 -0.00050 -3.10599 D23 3.13962 -0.00000 -0.00000 0.00014 0.00013 3.13975 D24 0.02460 -0.00000 -0.00001 -0.00052 -0.00052 0.02408 D25 -0.03208 0.00001 -0.00004 0.00036 0.00032 -0.03176 D26 3.13758 0.00002 -0.00005 -0.00045 -0.00050 3.13708 D27 3.08240 0.00001 -0.00004 0.00103 0.00099 3.08339 D28 -0.03113 0.00002 -0.00005 0.00022 0.00017 -0.03096 D29 -0.04620 0.00013 -0.00021 0.00070 0.00050 -0.04570 D30 3.05477 -0.00015 0.00001 0.00189 0.00189 3.05666 D31 3.06662 0.00012 -0.00020 0.00153 0.00134 3.06795 D32 -0.11560 -0.00015 0.00002 0.00271 0.00273 -0.11287 D33 0.04698 -0.00013 0.00015 -0.00099 -0.00084 0.04614 D34 -3.11612 -0.00010 0.00018 -0.00069 -0.00051 -3.11663 D35 -3.05268 0.00014 -0.00007 -0.00224 -0.00231 -3.05499 D36 0.06740 0.00017 -0.00004 -0.00194 -0.00198 0.06542 D37 2.82743 0.00106 0.00000 0.00000 0.00000 2.82743 D38 -0.33540 0.00022 0.00126 0.00122 0.00248 -0.33292 D39 -0.35521 0.00079 0.00022 0.00121 0.00143 -0.35378 D40 2.76515 -0.00005 0.00148 0.00243 0.00391 2.76906 D41 -0.01699 0.00005 0.00001 0.00050 0.00051 -0.01648 D42 3.12199 0.00003 0.00001 0.00066 0.00067 3.12266 D43 -3.13848 0.00003 -0.00002 0.00023 0.00020 -3.13828 D44 0.00050 0.00001 -0.00002 0.00039 0.00037 0.00087 D45 -3.12092 -0.00003 -0.00003 -0.00057 -0.00060 -3.12152 D46 0.03733 -0.00004 -0.00008 -0.00131 -0.00139 0.03594 D47 -0.00046 -0.00001 0.00001 -0.00028 -0.00027 -0.00073 D48 -3.12539 -0.00002 -0.00004 -0.00102 -0.00107 -3.12646 D49 -0.01415 0.00003 -0.00011 0.00030 0.00019 -0.01395 D50 3.13673 -0.00001 -0.00004 -0.00002 -0.00005 3.13668 D51 3.13008 0.00005 -0.00011 0.00014 0.00002 3.13010 D52 -0.00223 0.00000 -0.00004 -0.00018 -0.00022 -0.00245 D53 0.00062 -0.00001 0.00002 -0.00028 -0.00026 0.00036 D54 -3.14080 -0.00000 -0.00000 -0.00024 -0.00024 -3.14105 D55 3.13958 -0.00003 0.00002 -0.00011 -0.00009 3.13948 D56 -0.00185 -0.00002 0.00000 -0.00007 -0.00007 -0.00192 D57 -0.00176 0.00000 0.00000 0.00005 0.00005 -0.00171 D58 3.14005 0.00001 -0.00001 0.00012 0.00011 3.14016 D59 3.13967 -0.00001 0.00002 0.00000 0.00002 3.13969 D60 -0.00171 -0.00000 0.00001 0.00008 0.00009 -0.00162 D61 0.00181 0.00000 -0.00001 0.00007 0.00005 0.00187 D62 3.13984 0.00000 -0.00000 0.00023 0.00023 3.14007 D63 -3.14000 -0.00000 -0.00000 -0.00001 -0.00001 -3.14001 D64 -0.00197 -0.00000 0.00001 0.00016 0.00016 -0.00180 D65 -0.00068 0.00000 0.00001 0.00006 0.00007 -0.00061 D66 3.12395 0.00001 0.00006 0.00081 0.00088 3.12483 D67 -3.13871 0.00000 -0.00000 -0.00010 -0.00011 -3.13881 D68 -0.01408 0.00001 0.00005 0.00065 0.00070 -0.01338 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.010905 0.001800 NO RMS Displacement 0.001557 0.001200 NO Predicted change in Energy=-8.204765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009648 0.051870 -0.011167 2 6 0 -0.001848 0.085273 1.417718 3 6 0 1.173902 0.116070 2.116132 4 6 0 2.406495 0.101786 1.408349 5 6 0 2.438997 0.072194 0.036672 6 6 0 1.236088 0.066212 -0.743053 7 6 0 1.208829 0.041314 -2.169931 8 6 0 -0.032845 -0.053538 -2.866740 9 6 0 -1.263604 -0.065761 -2.109577 10 6 0 -1.215351 -0.004871 -0.714445 11 1 0 -2.149297 -0.010117 -0.155521 12 6 0 -2.518541 -0.136747 -2.789421 13 6 0 -2.574417 -0.194169 -4.155355 14 6 0 -1.368105 -0.180899 -4.907067 15 6 0 -0.141824 -0.113692 -4.292603 16 1 0 0.764776 -0.120246 -4.880125 17 1 0 -1.417157 -0.228114 -5.991770 18 1 0 -3.531256 -0.249358 -4.666957 19 1 0 -3.427427 -0.143731 -2.192604 20 6 0 2.492562 0.167266 -2.897446 21 8 0 2.712992 -0.129827 -4.061978 22 1 0 3.319755 0.595562 -2.300450 23 1 0 3.404799 0.028470 -0.450775 24 1 0 3.340537 0.103619 1.963658 25 1 0 1.173002 0.139121 3.202032 26 1 0 -0.957529 0.077732 1.936239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429297 0.000000 3 C 2.435223 1.367888 0.000000 4 C 2.802724 2.408418 1.421424 0.000000 5 C 2.449196 2.804493 2.434449 1.372381 0.000000 6 C 1.444895 2.490337 2.860295 2.449418 1.433526 7 C 2.478923 3.786674 4.286857 3.773877 2.526532 8 C 2.857612 4.286818 5.129719 4.924520 3.815182 9 C 2.447359 3.749220 4.881712 5.086600 4.281900 10 C 1.396975 2.454961 3.706120 4.199452 3.731537 11 H 2.145409 2.663780 4.027405 4.818035 4.593055 12 C 3.748175 4.907449 6.145120 6.475658 5.710310 13 C 4.879844 6.144538 7.312845 7.473412 6.540517 14 C 5.086199 6.476142 7.474979 7.362879 6.244889 15 C 4.286674 5.715500 6.546434 6.248296 5.043591 16 H 4.933164 6.347659 7.012192 6.503033 5.197590 17 H 6.150373 7.549955 8.518810 8.336120 7.162557 18 H 5.845412 7.042157 8.263313 8.502325 7.607328 19 H 4.059328 4.982114 6.309115 6.860159 6.279429 20 C 3.821646 4.984922 5.184346 4.307153 2.936147 21 O 4.884143 6.119126 6.371680 5.483800 4.112763 22 H 4.076928 5.011807 4.933638 3.851369 2.551820 23 H 3.442710 3.885838 3.401997 2.111476 1.082724 24 H 3.889261 3.386727 2.172029 1.086649 2.127684 25 H 3.425043 2.137042 1.086145 2.177200 3.409798 26 H 2.165996 1.087312 2.139353 3.405276 3.891628 6 7 8 9 10 6 C 0.000000 7 C 1.427356 0.000000 8 C 2.476808 1.426988 0.000000 9 C 2.851888 2.475486 1.445064 0.000000 10 C 2.452636 2.827935 2.456229 1.397293 0.000000 11 H 3.436838 3.916312 3.439762 2.146132 1.088430 12 C 4.280894 3.782692 2.488289 1.429018 2.453817 13 C 5.121675 4.279055 2.853050 2.433091 3.704424 14 C 4.917509 3.765884 2.441736 2.801808 4.199095 15 C 3.811864 2.520719 1.431286 2.454850 3.737313 16 H 4.168005 2.751079 2.166649 3.434127 4.613794 17 H 5.888579 4.644873 3.422368 3.888619 5.285898 18 H 6.182570 5.365448 3.939290 3.422886 4.587542 19 H 4.888113 4.640003 3.462048 2.166819 2.664117 20 C 2.496067 1.480916 2.535228 3.844973 4.306244 21 O 3.637986 2.423147 2.995670 4.430495 5.162700 22 H 2.654687 2.186374 3.461494 4.634755 4.841808 23 H 2.188643 2.788897 4.202501 4.955248 4.627787 24 H 3.428759 4.651303 5.893823 6.149638 5.285841 25 H 3.946263 5.372973 6.190410 5.847411 4.589526 26 H 3.462758 4.642743 4.892942 4.059914 2.664474 11 12 13 14 15 11 H 0.000000 12 C 2.662668 0.000000 13 C 4.026571 1.368282 0.000000 14 C 4.818362 2.410369 1.421421 0.000000 15 C 4.599578 2.812271 2.437791 1.373262 0.000000 16 H 5.552101 3.892490 3.417743 2.133913 1.080346 17 H 5.886030 3.387689 2.170904 1.086837 2.127613 18 H 4.724415 2.136215 1.086426 2.177513 3.412740 19 H 2.408562 1.087342 2.140692 3.407418 3.899498 20 C 5.394115 5.021479 5.233283 4.366297 2.994226 21 O 6.238317 5.384087 5.288625 4.167989 2.864162 22 H 5.905768 5.904326 6.229415 5.419721 4.056383 23 H 5.562073 6.370441 7.037365 6.533222 5.230524 24 H 5.885757 7.548399 8.515732 8.334214 7.163439 25 H 4.725792 7.042804 8.263497 8.503947 7.613293 26 H 2.409044 4.981428 6.308390 6.860489 6.284941 16 17 18 19 20 16 H 0.000000 17 H 2.451167 0.000000 18 H 4.303255 2.494995 0.000000 19 H 4.979747 4.299066 2.478782 0.000000 20 C 2.645548 5.001706 6.292148 5.969907 0.000000 21 O 2.113055 4.559812 6.274625 6.418684 1.221880 22 H 3.700679 6.061569 7.297301 6.788420 1.106386 23 H 5.158583 7.349810 8.121714 7.052867 2.614888 24 H 7.315875 9.275480 9.555689 7.946133 4.934921 25 H 8.096615 9.558754 9.176161 7.095495 6.240646 26 H 7.033373 7.947209 7.094593 4.816304 5.939331 21 22 23 24 25 21 O 0.000000 22 H 1.999334 0.000000 23 H 3.680277 1.936523 0.000000 24 H 6.062723 4.292442 2.416457 0.000000 25 H 7.430326 5.924035 4.282075 2.496606 0.000000 26 H 7.035227 6.042585 4.972944 4.298231 2.478943 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704663 0.4422789 0.3041421 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5072761131 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000202 0.000219 0.000034 Rot= 1.000000 0.000048 -0.000019 0.000069 Ang= 0.01 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) = -652.845560992 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000767 -0.000002797 -0.000000489 2 6 0.000000885 0.000000111 0.000002703 3 6 -0.000003038 0.000004582 -0.000002229 4 6 -0.000001757 -0.000006458 -0.000001708 5 6 0.000005899 0.000004878 0.000001634 6 6 -0.000082336 0.000814850 -0.000009632 7 6 -0.000012268 -0.000691545 -0.000127822 8 6 0.000005330 0.000003665 0.000000043 9 6 -0.000002992 -0.000010639 0.000003572 10 6 -0.000001504 0.000001762 -0.000004269 11 1 -0.000000499 0.000000016 0.000000039 12 6 0.000000641 0.000004264 -0.000003070 13 6 -0.000003351 -0.000000281 0.000004262 14 6 -0.000000250 -0.000002381 0.000002806 15 6 -0.000005846 0.000006453 -0.000004149 16 1 -0.000005548 -0.000003734 0.000002470 17 1 -0.000000468 0.000001091 0.000000152 18 1 -0.000000355 -0.000000641 0.000000360 19 1 -0.000001148 0.000000661 0.000000995 20 6 0.000357805 -0.001117754 0.000435891 21 8 -0.000245237 0.000990121 -0.000299633 22 1 -0.000003253 0.000000813 -0.000002495 23 1 -0.000003603 0.000004608 0.000002326 24 1 0.000000442 0.000000929 0.000000130 25 1 0.000002164 -0.000001669 -0.000000317 26 1 -0.000000482 -0.000000907 -0.000001570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117754 RMS 0.000222569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001123106 RMS 0.000124913 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 28 out of 61 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= -7.85D-07 DEPred=-8.20D-07 R= 9.56D-01 Trust test= 9.56D-01 RLast= 7.73D-03 DXMaxT set to 6.41D-01 ITU= 0 1 0 Eigenvalues --- 0.00959 0.01471 0.01596 0.01711 0.01789 Eigenvalues --- 0.01860 0.01913 0.01952 0.01997 0.02063 Eigenvalues --- 0.02089 0.02120 0.02157 0.02177 0.02216 Eigenvalues --- 0.02224 0.02275 0.02409 0.02493 0.02574 Eigenvalues --- 0.02798 0.04577 0.13685 0.13960 0.14608 Eigenvalues --- 0.15127 0.15525 0.15836 0.15933 0.15997 Eigenvalues --- 0.16017 0.16147 0.19044 0.20996 0.21468 Eigenvalues --- 0.21778 0.22152 0.22480 0.23173 0.24164 Eigenvalues --- 0.24201 0.24998 0.29812 0.30269 0.32935 Eigenvalues --- 0.33472 0.35007 0.35126 0.35137 0.35183 Eigenvalues --- 0.35197 0.35229 0.35272 0.35640 0.36034 Eigenvalues --- 0.36895 0.37721 0.39048 0.39264 0.40594 Eigenvalues --- 0.40948 0.41453 0.44029 0.46070 0.48226 Eigenvalues --- 0.48854 0.49384 0.50039 0.51299 0.69852 Eigenvalues --- 0.852331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.33358761D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03414 -0.03414 Iteration 1 RMS(Cart)= 0.00012348 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70098 -0.00000 -0.00000 0.00000 0.00000 2.70098 R2 2.73046 0.00000 0.00000 0.00001 0.00001 2.73046 R3 2.63990 -0.00001 -0.00000 -0.00000 -0.00000 2.63990 R4 2.58493 -0.00000 0.00000 -0.00001 -0.00001 2.58493 R5 2.05472 -0.00000 0.00000 -0.00000 -0.00000 2.05472 R6 2.68610 -0.00000 -0.00000 0.00000 0.00000 2.68610 R7 2.05252 -0.00000 -0.00000 -0.00000 -0.00000 2.05252 R8 2.59342 -0.00000 -0.00000 -0.00000 -0.00001 2.59342 R9 2.05347 0.00000 0.00000 0.00000 0.00000 2.05347 R10 2.70897 0.00000 -0.00000 0.00001 0.00001 2.70898 R11 2.04605 -0.00000 0.00000 -0.00001 -0.00001 2.04604 R12 2.69731 0.00001 -0.00001 0.00002 0.00001 2.69733 R13 2.69662 0.00002 -0.00000 0.00001 0.00001 2.69663 R14 2.79853 0.00002 -0.00001 0.00004 0.00004 2.79856 R15 2.73078 0.00001 -0.00000 0.00001 0.00001 2.73079 R16 2.70474 0.00000 0.00000 -0.00000 -0.00000 2.70474 R17 2.64050 -0.00001 0.00000 -0.00001 -0.00001 2.64049 R18 2.70045 -0.00000 -0.00000 -0.00000 -0.00000 2.70045 R19 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05684 R20 2.58568 -0.00001 0.00000 -0.00001 -0.00001 2.58567 R21 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R22 2.68610 -0.00000 0.00000 -0.00000 -0.00000 2.68609 R23 2.05305 0.00000 0.00000 -0.00000 -0.00000 2.05305 R24 2.59509 0.00000 -0.00000 0.00000 0.00000 2.59509 R25 2.05382 -0.00000 -0.00000 0.00000 -0.00000 2.05382 R26 2.04156 -0.00001 0.00000 -0.00001 -0.00000 2.04155 R27 2.30902 0.00000 -0.00000 -0.00000 -0.00001 2.30901 R28 2.09077 -0.00000 -0.00000 -0.00001 -0.00001 2.09076 A1 2.09607 0.00000 -0.00000 0.00002 0.00002 2.09609 A2 2.10475 -0.00001 0.00000 -0.00003 -0.00003 2.10472 A3 2.08233 0.00000 0.00000 0.00001 0.00001 2.08235 A4 2.11256 -0.00000 0.00000 -0.00000 -0.00000 2.11256 A5 2.06211 -0.00000 0.00000 -0.00002 -0.00002 2.06209 A6 2.10848 0.00000 -0.00000 0.00003 0.00002 2.10851 A7 2.08390 -0.00000 0.00000 -0.00001 -0.00001 2.08390 A8 2.10625 0.00000 -0.00000 0.00002 0.00002 2.10627 A9 2.09296 -0.00000 0.00000 -0.00001 -0.00001 2.09295 A10 2.11582 0.00000 -0.00000 0.00001 0.00001 2.11583 A11 2.08391 -0.00000 0.00000 -0.00001 -0.00000 2.08391 A12 2.08340 -0.00000 -0.00000 -0.00001 -0.00001 2.08339 A13 2.12217 0.00000 0.00000 0.00000 0.00000 2.12218 A14 2.06232 -0.00000 -0.00000 -0.00002 -0.00002 2.06230 A15 2.09840 0.00000 0.00000 0.00002 0.00002 2.09842 A16 2.03531 -0.00001 0.00000 -0.00002 -0.00002 2.03529 A17 2.08257 0.00001 -0.00000 -0.00001 -0.00001 2.08256 A18 2.16499 -0.00000 0.00000 0.00003 0.00003 2.16502 A19 2.10125 -0.00002 0.00000 -0.00001 -0.00000 2.10124 A20 2.06355 -0.00002 0.00002 -0.00004 -0.00002 2.06353 A21 2.11770 0.00003 -0.00002 0.00005 0.00003 2.11773 A22 2.07807 0.00001 -0.00000 0.00001 0.00000 2.07808 A23 2.15976 0.00001 -0.00000 0.00003 0.00003 2.15979 A24 2.04516 -0.00002 0.00000 -0.00003 -0.00003 2.04513 A25 2.08676 0.00000 -0.00000 -0.00000 -0.00000 2.08676 A26 2.09335 0.00001 -0.00000 0.00002 0.00002 2.09337 A27 2.10307 -0.00001 0.00000 -0.00002 -0.00002 2.10305 A28 2.13439 0.00000 -0.00000 -0.00000 -0.00000 2.13439 A29 2.07403 0.00000 0.00000 0.00001 0.00001 2.07404 A30 2.07473 -0.00000 0.00000 -0.00001 -0.00001 2.07473 A31 2.10932 0.00000 -0.00000 0.00000 0.00000 2.10933 A32 2.06377 -0.00000 -0.00000 -0.00001 -0.00001 2.06376 A33 2.11009 -0.00000 0.00000 0.00000 0.00000 2.11010 A34 2.08620 -0.00000 0.00000 -0.00002 -0.00002 2.08619 A35 2.10388 0.00000 -0.00000 0.00001 0.00001 2.10389 A36 2.09310 0.00000 -0.00000 0.00001 0.00001 2.09311 A37 2.11959 0.00000 -0.00000 0.00001 0.00001 2.11960 A38 2.08185 -0.00000 0.00000 0.00000 0.00000 2.08185 A39 2.08174 -0.00000 0.00000 -0.00001 -0.00001 2.08172 A40 2.11274 0.00001 -0.00000 0.00001 0.00001 2.11275 A41 2.06932 -0.00000 0.00001 -0.00001 0.00000 2.06932 A42 2.10102 -0.00000 -0.00000 -0.00001 -0.00001 2.10101 A43 2.21919 0.00003 -0.00003 0.00012 0.00009 2.21928 A44 1.99978 -0.00002 0.00003 -0.00008 -0.00005 1.99973 A45 2.06407 -0.00002 0.00001 -0.00005 -0.00004 2.06403 D1 -0.01281 0.00001 0.00001 0.00001 0.00003 -0.01279 D2 3.13694 -0.00000 0.00000 0.00003 0.00003 3.13697 D3 3.12043 0.00003 0.00001 0.00005 0.00006 3.12049 D4 -0.01301 0.00002 0.00000 0.00006 0.00007 -0.01294 D5 0.03308 -0.00001 -0.00002 -0.00007 -0.00009 0.03299 D6 -3.13441 -0.00003 0.00001 -0.00005 -0.00004 -3.13445 D7 -3.10027 -0.00003 -0.00002 -0.00011 -0.00013 -3.10039 D8 0.01544 -0.00005 0.00001 -0.00008 -0.00008 0.01536 D9 -3.11882 -0.00006 -0.00002 0.00001 -0.00001 -3.11884 D10 0.01374 -0.00001 -0.00001 0.00002 0.00001 0.01375 D11 0.01448 -0.00004 -0.00002 0.00005 0.00003 0.01450 D12 -3.13615 0.00001 -0.00001 0.00006 0.00005 -3.13610 D13 -0.01050 0.00000 0.00001 0.00001 0.00002 -0.01048 D14 -3.13918 -0.00000 -0.00001 0.00004 0.00003 -3.13916 D15 3.12272 0.00001 0.00002 -0.00000 0.00001 3.12273 D16 -0.00597 0.00001 0.00000 0.00002 0.00003 -0.00595 D17 0.01239 -0.00001 -0.00001 0.00003 0.00001 0.01240 D18 -3.11768 -0.00000 -0.00001 -0.00005 -0.00007 -3.11775 D19 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D20 0.01111 0.00000 0.00000 -0.00008 -0.00008 0.01103 D21 0.00968 -0.00000 0.00001 -0.00009 -0.00008 0.00960 D22 -3.10599 0.00001 -0.00002 -0.00009 -0.00011 -3.10611 D23 3.13975 -0.00000 0.00000 -0.00001 -0.00000 3.13975 D24 0.02408 0.00000 -0.00002 -0.00002 -0.00003 0.02404 D25 -0.03176 0.00001 0.00001 0.00011 0.00012 -0.03164 D26 3.13708 0.00003 -0.00002 0.00008 0.00007 3.13714 D27 3.08339 0.00000 0.00003 0.00012 0.00015 3.08354 D28 -0.03096 0.00002 0.00001 0.00009 0.00010 -0.03086 D29 -0.04570 0.00013 0.00002 0.00006 0.00008 -0.04563 D30 3.05666 -0.00015 0.00006 0.00013 0.00020 3.05686 D31 3.06795 0.00012 0.00005 0.00008 0.00013 3.06808 D32 -0.11287 -0.00017 0.00009 0.00016 0.00025 -0.11261 D33 0.04614 -0.00013 -0.00003 0.00000 -0.00002 0.04611 D34 -3.11663 -0.00012 -0.00002 0.00000 -0.00001 -3.11665 D35 -3.05499 0.00016 -0.00008 -0.00007 -0.00015 -3.05514 D36 0.06542 0.00018 -0.00007 -0.00007 -0.00014 0.06528 D37 2.82743 0.00112 0.00000 0.00000 0.00000 2.82743 D38 -0.33292 0.00014 0.00008 -0.00011 -0.00003 -0.33294 D39 -0.35378 0.00083 0.00005 0.00007 0.00012 -0.35365 D40 2.76906 -0.00015 0.00013 -0.00004 0.00010 2.76916 D41 -0.01648 0.00005 0.00002 -0.00005 -0.00003 -0.01651 D42 3.12266 0.00003 0.00002 -0.00012 -0.00010 3.12256 D43 -3.13828 0.00003 0.00001 -0.00004 -0.00004 -3.13832 D44 0.00087 0.00001 0.00001 -0.00012 -0.00011 0.00076 D45 -3.12152 -0.00003 -0.00002 0.00006 0.00004 -3.12148 D46 0.03594 -0.00001 -0.00005 0.00014 0.00009 0.03604 D47 -0.00073 -0.00001 -0.00001 0.00006 0.00005 -0.00068 D48 -3.12646 0.00000 -0.00004 0.00014 0.00010 -3.12636 D49 -0.01395 0.00004 0.00001 0.00002 0.00003 -0.01392 D50 3.13668 -0.00001 -0.00000 0.00001 0.00000 3.13668 D51 3.13010 0.00006 0.00000 0.00010 0.00010 3.13020 D52 -0.00245 0.00001 -0.00001 0.00009 0.00008 -0.00238 D53 0.00036 -0.00001 -0.00001 0.00010 0.00009 0.00045 D54 -3.14105 0.00000 -0.00001 0.00008 0.00007 -3.14097 D55 3.13948 -0.00003 -0.00000 0.00002 0.00002 3.13950 D56 -0.00192 -0.00002 -0.00000 0.00000 0.00000 -0.00192 D57 -0.00171 -0.00000 0.00000 -0.00001 -0.00001 -0.00172 D58 3.14016 0.00000 0.00000 -0.00002 -0.00002 3.14014 D59 3.13969 -0.00001 0.00000 0.00001 0.00001 3.13970 D60 -0.00162 -0.00001 0.00000 -0.00000 -0.00000 -0.00162 D61 0.00187 0.00001 0.00000 -0.00005 -0.00005 0.00182 D62 3.14007 0.00000 0.00001 -0.00002 -0.00001 3.14006 D63 -3.14001 0.00000 -0.00000 -0.00004 -0.00004 -3.14005 D64 -0.00180 -0.00000 0.00001 -0.00001 -0.00000 -0.00180 D65 -0.00061 0.00000 0.00000 0.00003 0.00003 -0.00058 D66 3.12483 -0.00001 0.00003 -0.00005 -0.00002 3.12480 D67 -3.13881 0.00000 -0.00000 -0.00001 -0.00001 -3.13883 D68 -0.01338 -0.00001 0.00002 -0.00009 -0.00006 -0.01344 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-9.995580D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4449 -DE/DX = 0.0 ! ! R3 R(1,10) 1.397 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3679 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4214 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3724 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4335 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0827 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4274 -DE/DX = 0.0 ! ! R13 R(7,8) 1.427 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4809 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4313 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3973 -DE/DX = 0.0 ! ! R18 R(9,12) 1.429 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4214 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3733 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0868 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0803 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2219 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1064 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0959 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.5935 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.3089 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0408 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.1504 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8072 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3989 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.679 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.918 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2275 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3993 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.3699 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5915 -DE/DX = 0.0 ! ! A14 A(4,5,23) 118.1622 -DE/DX = 0.0 ! ! A15 A(6,5,23) 120.2296 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.6149 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.3225 -DE/DX = 0.0 ! ! A18 A(5,6,7) 124.0445 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.3925 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.2329 -DE/DX = 0.0 ! ! A21 A(8,7,20) 121.3353 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.0649 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.7454 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.1792 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5626 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.94 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.4972 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2914 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8331 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8735 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8553 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2454 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8993 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.5307 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.5435 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.9258 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.4436 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.2813 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2748 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.051 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.5631 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.3795 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.1501 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.579 -DE/DX = 0.0 ! ! A45 A(21,20,22) 118.2626 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.734 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.7336 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 178.7872 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) -0.7452 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.8952 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.5882 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -177.6322 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.8844 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) -178.6955 -DE/DX = -0.0001 ! ! D10 D(2,1,10,11) 0.787 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.8294 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) -179.6881 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.6015 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.862 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 178.9184 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.3421 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.7097 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -178.63 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9759 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.6363 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.5549 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -177.9603 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8947 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.3795 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -1.8197 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.7412 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 176.6652 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.7738 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -2.6186 -DE/DX = 0.0001 ! ! D30 D(1,6,7,20) 175.1339 -DE/DX = -0.0002 ! ! D31 D(5,6,7,8) 175.7808 -DE/DX = 0.0001 ! ! D32 D(5,6,7,20) -6.4667 -DE/DX = -0.0002 ! ! D33 D(6,7,8,9) 2.6434 -DE/DX = -0.0001 ! ! D34 D(6,7,8,15) -178.57 -DE/DX = -0.0001 ! ! D35 D(20,7,8,9) -175.0382 -DE/DX = 0.0002 ! ! D36 D(20,7,8,15) 3.7483 -DE/DX = 0.0002 ! ! D37 D(6,7,20,21) 161.9999 -DE/DX = 0.0011 ! ! D38 D(6,7,20,22) -19.0747 -DE/DX = 0.0001 ! ! D39 D(8,7,20,21) -20.2698 -DE/DX = 0.0008 ! ! D40 D(8,7,20,22) 158.6555 -DE/DX = -0.0001 ! ! D41 D(7,8,9,10) -0.9444 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 178.9154 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) -179.8101 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) 0.0497 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -178.8498 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 2.0595 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -0.0421 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -179.1328 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.7994 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) 179.7184 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.3416 -DE/DX = 0.0001 ! ! D52 D(12,9,10,11) -0.1406 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.0206 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.9687 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.8791 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) -0.1102 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.0981 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9181 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.8909 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.0929 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.107 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.9128 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9091 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.1034 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.035 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 179.0393 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.8407 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.7665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00872881 RMS(Int)= 0.00575568 Iteration 2 RMS(Cart)= 0.00018984 RMS(Int)= 0.00575233 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00575233 Iteration 1 RMS(Cart)= 0.00371473 RMS(Int)= 0.00244840 Iteration 2 RMS(Cart)= 0.00158243 RMS(Int)= 0.00273124 Iteration 3 RMS(Cart)= 0.00067400 RMS(Int)= 0.00299559 Iteration 4 RMS(Cart)= 0.00028707 RMS(Int)= 0.00312726 Iteration 5 RMS(Cart)= 0.00012227 RMS(Int)= 0.00318628 Iteration 6 RMS(Cart)= 0.00005208 RMS(Int)= 0.00321191 Iteration 7 RMS(Cart)= 0.00002218 RMS(Int)= 0.00322292 Iteration 8 RMS(Cart)= 0.00000945 RMS(Int)= 0.00322762 Iteration 9 RMS(Cart)= 0.00000402 RMS(Int)= 0.00322963 Iteration 10 RMS(Cart)= 0.00000171 RMS(Int)= 0.00323048 Iteration 11 RMS(Cart)= 0.00000073 RMS(Int)= 0.00323085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009162 0.047308 -0.010777 2 6 0 -0.002178 0.089018 1.417911 3 6 0 1.173129 0.122020 2.116905 4 6 0 2.406084 0.101878 1.409994 5 6 0 2.439366 0.063833 0.038559 6 6 0 1.237014 0.054533 -0.742076 7 6 0 1.211911 0.018028 -2.168981 8 6 0 -0.030886 -0.066261 -2.865642 9 6 0 -1.262158 -0.071370 -2.109109 10 6 0 -1.214497 -0.008618 -0.714272 11 1 0 -2.148792 -0.007615 -0.155903 12 6 0 -2.517237 -0.134926 -2.789435 13 6 0 -2.573008 -0.191135 -4.155375 14 6 0 -1.366394 -0.183846 -4.906594 15 6 0 -0.139974 -0.124254 -4.291627 16 1 0 0.766730 -0.136173 -4.878901 17 1 0 -1.415294 -0.229926 -5.991352 18 1 0 -3.529969 -0.240390 -4.667355 19 1 0 -3.426366 -0.136465 -2.192945 20 6 0 2.494749 0.155638 -2.896011 21 8 0 2.694280 -0.052464 -4.083661 22 1 0 3.317938 0.587370 -2.295969 23 1 0 3.405439 0.015170 -0.447873 24 1 0 3.339795 0.105657 1.965852 25 1 0 1.171590 0.151646 3.202646 26 1 0 -0.958225 0.086763 1.935807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429314 0.000000 3 C 2.435247 1.367855 0.000000 4 C 2.802674 2.408309 1.421375 0.000000 5 C 2.449081 2.804351 2.434392 1.372365 0.000000 6 C 1.444924 2.490448 2.860491 2.449566 1.433572 7 C 2.479863 3.787459 4.287323 3.773876 2.526258 8 C 2.857205 4.286463 5.129413 4.924241 3.814899 9 C 2.446851 3.748753 4.881313 5.086266 4.281593 10 C 1.396734 2.454681 3.705859 4.199205 3.731317 11 H 2.145249 2.663491 4.027111 4.817771 4.592833 12 C 3.747611 4.906876 6.144672 6.475366 5.710076 13 C 4.879329 6.144036 7.312531 7.473322 6.540489 14 C 5.085718 6.475716 7.474775 7.362914 6.244973 15 C 4.286283 5.715181 6.546310 6.248361 5.043697 16 H 4.932981 6.347580 7.012355 6.503410 5.197993 17 H 6.149906 7.549557 8.518664 8.336243 7.162718 18 H 5.844876 7.041611 8.262969 8.502237 7.607309 19 H 4.058684 4.981385 6.308485 6.859698 6.279057 20 C 3.821764 4.984878 5.184316 4.307253 2.936528 21 O 4.889472 6.128474 6.386812 5.503373 4.131732 22 H 4.072268 5.006439 4.928510 3.847251 2.548725 23 H 3.442613 3.885673 3.401869 2.111373 1.082719 24 H 3.889213 3.386635 2.171986 1.086650 2.127669 25 H 3.425076 2.137038 1.086146 2.177166 3.409752 26 H 2.165980 1.087312 2.139325 3.405185 3.891491 6 7 8 9 10 6 C 0.000000 7 C 1.427593 0.000000 8 C 2.476225 1.427230 0.000000 9 C 2.851401 2.476407 1.445129 0.000000 10 C 2.452482 2.829195 2.456145 1.397061 0.000000 11 H 3.436734 3.917584 3.439716 2.145973 1.088432 12 C 4.280417 3.783504 2.488466 1.429023 2.453443 13 C 5.121253 4.279617 2.853312 2.433080 3.704059 14 C 4.917089 3.766023 2.441903 2.801684 4.198730 15 C 3.811478 2.520607 1.431327 2.454685 3.737036 16 H 4.167835 2.750569 2.166631 3.433996 4.613639 17 H 5.888170 4.644804 3.422490 3.888496 5.285534 18 H 6.182145 5.366012 3.939553 3.422887 4.587155 19 H 4.887598 4.640912 3.462187 2.166810 2.663678 20 C 2.496308 1.480940 2.535546 3.845139 4.306446 21 O 3.647089 2.422475 2.985011 4.421834 5.160741 22 H 2.651178 2.185321 3.459246 4.630997 4.837348 23 H 2.188646 2.788151 4.202447 4.955164 4.627672 24 H 3.428874 4.651066 5.893588 6.149359 5.285613 25 H 3.946459 5.373440 6.190117 5.847017 4.589264 26 H 3.462827 4.643652 4.892575 4.059400 2.664150 11 12 13 14 15 11 H 0.000000 12 C 2.662226 0.000000 13 C 4.026092 1.368234 0.000000 14 C 4.817911 2.410227 1.421372 0.000000 15 C 4.599257 2.812130 2.437764 1.373260 0.000000 16 H 5.551892 3.892340 3.417654 2.133836 1.080345 17 H 5.885567 3.387562 2.170856 1.086837 2.127598 18 H 4.723879 2.136196 1.086427 2.177496 3.412731 19 H 2.407974 1.087345 2.140641 3.407289 3.899358 20 C 5.394193 5.021533 5.233394 4.366477 2.994636 21 O 6.235755 5.370450 5.269601 4.145305 2.842780 22 H 5.900765 5.900381 6.226292 5.417850 4.055393 23 H 5.561946 6.370520 7.037752 6.533772 5.231045 24 H 5.885513 7.548209 8.515794 8.334418 7.163636 25 H 4.725479 7.042343 8.263170 8.503745 7.613175 26 H 2.408653 4.980721 6.307714 6.859904 6.284505 16 17 18 19 20 16 H 0.000000 17 H 2.451034 0.000000 18 H 4.303166 2.494981 0.000000 19 H 4.979600 4.298958 2.478757 0.000000 20 C 2.646328 5.001823 6.292196 5.969860 0.000000 21 O 2.086831 4.534245 6.254382 6.406573 1.222142 22 H 3.701853 6.060307 7.294004 6.783819 1.106383 23 H 5.159427 7.350489 8.122144 7.052789 2.615811 24 H 7.316405 9.275806 9.555775 7.945763 4.935008 25 H 8.096798 9.558617 9.175798 7.094830 6.240543 26 H 7.033165 7.946638 7.093846 4.815407 5.939212 21 22 23 24 25 21 O 0.000000 22 H 1.998544 0.000000 23 H 3.705303 1.936627 0.000000 24 H 6.085909 4.289014 2.416312 0.000000 25 H 7.446510 5.918735 4.281938 2.496575 0.000000 26 H 7.042313 6.036896 4.972788 4.298167 2.478952 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9721562 0.4420717 0.3041136 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6331045711 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001265 -0.008638 -0.001217 Rot= 0.999997 -0.001379 -0.000346 -0.001971 Ang= -0.28 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) = -652.845402968 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264115 0.000170129 0.000127511 2 6 -0.000020281 0.000021540 -0.000000718 3 6 -0.000008251 0.000016880 0.000039665 4 6 -0.000009881 -0.000019042 0.000004250 5 6 -0.000040001 -0.000234653 0.000016457 6 6 0.000179222 -0.000306799 0.000128814 7 6 0.000473470 -0.001169929 0.000675068 8 6 0.000082087 -0.000401394 -0.000418925 9 6 0.000042548 0.000047191 -0.000187266 10 6 -0.000097666 0.000106785 0.000034813 11 1 -0.000003757 -0.000059055 0.000011508 12 6 0.000029917 -0.000000670 0.000084138 13 6 -0.000025889 0.000060680 -0.000151292 14 6 -0.000283296 -0.000055335 0.000176242 15 6 -0.000110924 -0.000527732 -0.000234096 16 1 -0.000247536 0.000178527 0.000183324 17 1 0.000000252 0.000012226 -0.000008300 18 1 -0.000021213 0.000003931 0.000011926 19 1 0.000004193 -0.000023456 0.000011594 20 6 -0.002831019 0.007728243 -0.001940862 21 8 0.001687768 -0.002545452 0.000695376 22 1 0.000967638 -0.003029968 0.000753325 23 1 -0.000032122 0.000004653 -0.000016218 24 1 0.000001928 0.000016359 0.000004031 25 1 -0.000000950 0.000000539 -0.000001260 26 1 -0.000000350 0.000005802 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728243 RMS 0.001105947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003251109 RMS 0.000570014 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00959 0.01471 0.01598 0.01711 0.01789 Eigenvalues --- 0.01860 0.01913 0.01952 0.01997 0.02063 Eigenvalues --- 0.02089 0.02120 0.02157 0.02177 0.02216 Eigenvalues --- 0.02224 0.02275 0.02408 0.02494 0.02574 Eigenvalues --- 0.02798 0.04588 0.13684 0.13959 0.14608 Eigenvalues --- 0.15126 0.15525 0.15836 0.15932 0.15997 Eigenvalues --- 0.16017 0.16146 0.19039 0.20997 0.21466 Eigenvalues --- 0.21775 0.22148 0.22476 0.23172 0.24157 Eigenvalues --- 0.24202 0.24998 0.29813 0.30266 0.32936 Eigenvalues --- 0.33466 0.35007 0.35126 0.35137 0.35183 Eigenvalues --- 0.35197 0.35229 0.35272 0.35640 0.36034 Eigenvalues --- 0.36895 0.37720 0.39047 0.39264 0.40595 Eigenvalues --- 0.40947 0.41452 0.44029 0.46069 0.48226 Eigenvalues --- 0.48854 0.49383 0.50037 0.51296 0.69820 Eigenvalues --- 0.852331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.47534115D-04 EMin= 9.58762553D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01491360 RMS(Int)= 0.00061770 Iteration 2 RMS(Cart)= 0.00059590 RMS(Int)= 0.00012755 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012755 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70101 0.00001 0.00000 0.00007 0.00007 2.70108 R2 2.73051 -0.00021 0.00000 0.00068 0.00068 2.73119 R3 2.63945 -0.00003 0.00000 -0.00005 -0.00005 2.63939 R4 2.58487 -0.00003 0.00000 -0.00037 -0.00037 2.58450 R5 2.05472 0.00000 0.00000 -0.00002 -0.00002 2.05470 R6 2.68601 -0.00002 0.00000 -0.00042 -0.00042 2.68559 R7 2.05252 -0.00000 0.00000 -0.00006 -0.00006 2.05246 R8 2.59339 0.00004 0.00000 0.00014 0.00014 2.59354 R9 2.05347 0.00000 0.00000 0.00004 0.00004 2.05351 R10 2.70906 -0.00002 0.00000 0.00058 0.00058 2.70964 R11 2.04604 -0.00002 0.00000 -0.00066 -0.00066 2.04538 R12 2.69776 0.00023 0.00000 0.00278 0.00278 2.70054 R13 2.69707 0.00086 0.00000 0.00199 0.00199 2.69906 R14 2.79857 0.00029 0.00000 -0.00130 -0.00130 2.79727 R15 2.73090 0.00026 0.00000 -0.00026 -0.00026 2.73064 R16 2.70482 0.00018 0.00000 -0.00016 -0.00016 2.70466 R17 2.64006 0.00012 0.00000 -0.00004 -0.00004 2.64002 R18 2.70046 -0.00002 0.00000 -0.00027 -0.00028 2.70019 R19 2.05684 0.00001 0.00000 0.00003 0.00003 2.05687 R20 2.58559 -0.00010 0.00000 0.00010 0.00010 2.58569 R21 2.05478 0.00000 0.00000 0.00002 0.00002 2.05480 R22 2.68600 -0.00019 0.00000 -0.00062 -0.00062 2.68539 R23 2.05305 0.00001 0.00000 -0.00001 -0.00001 2.05304 R24 2.59508 0.00022 0.00000 0.00068 0.00068 2.59576 R25 2.05382 0.00001 0.00000 0.00006 0.00006 2.05389 R26 2.04156 -0.00031 0.00000 -0.00059 -0.00059 2.04097 R27 2.30951 0.00003 0.00000 0.00076 0.00076 2.31028 R28 2.09076 -0.00005 0.00000 -0.00202 -0.00202 2.08874 A1 2.09617 0.00013 0.00000 0.00195 0.00195 2.09812 A2 2.10463 -0.00003 0.00000 -0.00265 -0.00265 2.10198 A3 2.08237 -0.00010 0.00000 0.00069 0.00069 2.08306 A4 2.11261 -0.00001 0.00000 0.00017 0.00017 2.11279 A5 2.06206 0.00001 0.00000 -0.00058 -0.00058 2.06148 A6 2.10849 0.00001 0.00000 0.00040 0.00040 2.10889 A7 2.08385 -0.00007 0.00000 -0.00139 -0.00139 2.08246 A8 2.10629 0.00003 0.00000 0.00079 0.00079 2.10708 A9 2.09298 0.00004 0.00000 0.00059 0.00059 2.09357 A10 2.11582 0.00000 0.00000 0.00098 0.00098 2.11680 A11 2.08391 -0.00000 0.00000 -0.00006 -0.00006 2.08385 A12 2.08340 0.00000 0.00000 -0.00091 -0.00091 2.08248 A13 2.12235 0.00006 0.00000 0.00118 0.00118 2.12353 A14 2.06218 -0.00000 0.00000 -0.00307 -0.00307 2.05911 A15 2.09834 -0.00006 0.00000 0.00191 0.00191 2.10026 A16 2.03508 -0.00011 0.00000 -0.00297 -0.00297 2.03211 A17 2.08355 0.00021 0.00000 -0.00131 -0.00131 2.08224 A18 2.16421 -0.00010 0.00000 0.00434 0.00434 2.16854 A19 2.09984 -0.00000 0.00000 -0.00025 -0.00030 2.09954 A20 2.06358 -0.00139 0.00000 -0.00046 -0.00051 2.06307 A21 2.11782 0.00140 0.00000 0.00177 0.00172 2.11954 A22 2.07898 -0.00047 0.00000 0.00009 0.00009 2.07907 A23 2.15923 0.00091 0.00000 0.00139 0.00138 2.16061 A24 2.04482 -0.00044 0.00000 -0.00142 -0.00143 2.04340 A25 2.08684 0.00022 0.00000 -0.00010 -0.00011 2.08674 A26 2.09351 0.00024 0.00000 0.00144 0.00144 2.09495 A27 2.10282 -0.00047 0.00000 -0.00134 -0.00134 2.10148 A28 2.13425 0.00013 0.00000 0.00054 0.00052 2.13477 A29 2.07412 -0.00007 0.00000 -0.00036 -0.00035 2.07376 A30 2.07481 -0.00006 0.00000 -0.00020 -0.00019 2.07462 A31 2.10936 0.00008 0.00000 -0.00013 -0.00013 2.10923 A32 2.06375 -0.00005 0.00000 -0.00012 -0.00012 2.06363 A33 2.11007 -0.00003 0.00000 0.00025 0.00025 2.11032 A34 2.08612 -0.00015 0.00000 -0.00094 -0.00095 2.08518 A35 2.10392 0.00005 0.00000 0.00038 0.00038 2.10430 A36 2.09314 0.00009 0.00000 0.00057 0.00057 2.09371 A37 2.11962 0.00014 0.00000 0.00083 0.00084 2.12045 A38 2.08185 -0.00007 0.00000 -0.00009 -0.00009 2.08176 A39 2.08172 -0.00007 0.00000 -0.00074 -0.00075 2.08097 A40 2.11293 0.00011 0.00000 0.00022 0.00022 2.11316 A41 2.06923 -0.00009 0.00000 -0.00114 -0.00114 2.06809 A42 2.10090 -0.00003 0.00000 0.00098 0.00098 2.10187 A43 2.21764 0.00169 0.00000 0.00692 0.00605 2.22369 A44 1.99821 -0.00033 0.00000 0.00307 0.00220 2.00041 A45 2.06237 -0.00082 0.00000 -0.00279 -0.00367 2.05870 D1 -0.01211 -0.00002 0.00000 -0.00231 -0.00231 -0.01442 D2 3.13686 -0.00000 0.00000 -0.00135 -0.00135 3.13551 D3 3.12291 -0.00008 0.00000 -0.00399 -0.00399 3.11892 D4 -0.01131 -0.00006 0.00000 -0.00303 -0.00303 -0.01433 D5 0.03189 0.00005 0.00000 0.00282 0.00282 0.03470 D6 -3.13712 0.00008 0.00000 0.00529 0.00529 -3.13183 D7 -3.10322 0.00011 0.00000 0.00449 0.00449 -3.09873 D8 0.01096 0.00014 0.00000 0.00696 0.00696 0.01792 D9 -3.12397 0.00012 0.00000 0.00414 0.00414 -3.11983 D10 0.01288 -0.00002 0.00000 0.00006 0.00006 0.01294 D11 0.01110 0.00007 0.00000 0.00248 0.00248 0.01358 D12 -3.13523 -0.00007 0.00000 -0.00160 -0.00160 -3.13683 D13 -0.01033 -0.00002 0.00000 -0.00020 -0.00020 -0.01053 D14 -3.13945 0.00000 0.00000 0.00063 0.00063 -3.13883 D15 3.12370 -0.00004 0.00000 -0.00119 -0.00119 3.12250 D16 -0.00543 -0.00002 0.00000 -0.00037 -0.00037 -0.00580 D17 0.01186 0.00002 0.00000 0.00209 0.00209 0.01394 D18 -3.11788 0.00000 0.00000 0.00092 0.00092 -3.11696 D19 3.14108 0.00000 0.00000 0.00127 0.00127 -3.14083 D20 0.01134 -0.00002 0.00000 0.00010 0.00010 0.01144 D21 0.00968 0.00001 0.00000 -0.00142 -0.00142 0.00825 D22 -3.10519 -0.00003 0.00000 -0.00256 -0.00256 -3.10775 D23 3.13942 0.00003 0.00000 -0.00025 -0.00025 3.13917 D24 0.02455 -0.00001 0.00000 -0.00138 -0.00138 0.02316 D25 -0.03090 -0.00004 0.00000 -0.00098 -0.00098 -0.03189 D26 3.13950 -0.00008 0.00000 -0.00348 -0.00349 3.13602 D27 3.08342 0.00000 0.00000 0.00010 0.00010 3.08352 D28 -0.02936 -0.00004 0.00000 -0.00240 -0.00240 -0.03176 D29 -0.03336 -0.00029 0.00000 -0.01236 -0.01235 -0.04572 D30 3.04221 -0.00001 0.00000 0.00564 0.00563 3.04784 D31 3.07866 -0.00025 0.00000 -0.00982 -0.00981 3.06886 D32 -0.12895 0.00002 0.00000 0.00818 0.00818 -0.12077 D33 0.03382 0.00023 0.00000 0.00846 0.00846 0.04228 D34 -3.12736 0.00026 0.00000 0.01177 0.01177 -3.11559 D35 -3.03967 0.00005 0.00000 -0.01002 -0.01002 -3.04969 D36 0.08234 0.00008 0.00000 -0.00672 -0.00672 0.07562 D37 2.93215 -0.00286 0.00000 0.00000 0.00000 2.93215 D38 -0.31927 0.00303 0.00000 0.07912 0.07913 -0.24014 D39 -0.27618 -0.00263 0.00000 0.01812 0.01812 -0.25806 D40 2.75559 0.00325 0.00000 0.09724 0.09725 2.85283 D41 -0.01200 -0.00003 0.00000 0.00089 0.00089 -0.01111 D42 3.12523 -0.00001 0.00000 0.00104 0.00104 3.12626 D43 -3.13529 -0.00007 0.00000 -0.00223 -0.00222 -3.13751 D44 0.00194 -0.00005 0.00000 -0.00208 -0.00208 -0.00014 D45 -3.12386 0.00002 0.00000 -0.00259 -0.00259 -3.12645 D46 0.03451 -0.00009 0.00000 -0.00704 -0.00703 0.02748 D47 -0.00149 0.00005 0.00000 0.00067 0.00067 -0.00082 D48 -3.12631 -0.00006 0.00000 -0.00378 -0.00377 -3.13008 D49 -0.01058 -0.00012 0.00000 -0.00644 -0.00644 -0.01701 D50 3.13576 0.00002 0.00000 -0.00236 -0.00236 3.13340 D51 3.13540 -0.00014 0.00000 -0.00659 -0.00659 3.12881 D52 -0.00145 -0.00000 0.00000 -0.00251 -0.00251 -0.00396 D53 -0.00026 0.00002 0.00000 0.00170 0.00170 0.00144 D54 -3.14085 -0.00000 0.00000 0.00027 0.00027 -3.14058 D55 3.13693 0.00004 0.00000 0.00185 0.00185 3.13878 D56 -0.00366 0.00002 0.00000 0.00042 0.00042 -0.00324 D57 -0.00190 0.00002 0.00000 0.00015 0.00015 -0.00175 D58 3.14046 0.00000 0.00000 -0.00066 -0.00066 3.13980 D59 3.13866 0.00004 0.00000 0.00162 0.00162 3.14028 D60 -0.00217 0.00002 0.00000 0.00081 0.00081 -0.00135 D61 0.00239 -0.00003 0.00000 -0.00162 -0.00162 0.00078 D62 3.14022 0.00001 0.00000 -0.00032 -0.00032 3.13990 D63 -3.13996 -0.00001 0.00000 -0.00081 -0.00081 -3.14077 D64 -0.00213 0.00003 0.00000 0.00048 0.00048 -0.00164 D65 -0.00064 -0.00001 0.00000 0.00117 0.00117 0.00054 D66 3.12387 0.00010 0.00000 0.00568 0.00568 3.12956 D67 -3.13847 -0.00005 0.00000 -0.00012 -0.00012 -3.13859 D68 -0.01396 0.00006 0.00000 0.00439 0.00439 -0.00957 Item Value Threshold Converged? Maximum Force 0.003402 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.135303 0.001800 NO RMS Displacement 0.014876 0.001200 NO Predicted change in Energy=-2.787574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006974 0.053896 -0.013369 2 6 0 -0.002909 0.091940 1.415471 3 6 0 1.170697 0.121052 2.117104 4 6 0 2.404038 0.100210 1.411338 5 6 0 2.439810 0.067815 0.039747 6 6 0 1.239565 0.063554 -0.744732 7 6 0 1.212568 0.037154 -2.173298 8 6 0 -0.031528 -0.054711 -2.868842 9 6 0 -1.261713 -0.067110 -2.110888 10 6 0 -1.212632 -0.002841 -0.716191 11 1 0 -2.146373 -0.005145 -0.156868 12 6 0 -2.518020 -0.139484 -2.787750 13 6 0 -2.576794 -0.199463 -4.153459 14 6 0 -1.371629 -0.187353 -4.906323 15 6 0 -0.143883 -0.117530 -4.294283 16 1 0 0.761684 -0.120607 -4.882852 17 1 0 -1.421963 -0.236722 -5.990905 18 1 0 -3.534484 -0.256053 -4.663306 19 1 0 -3.425486 -0.146020 -2.188751 20 6 0 2.495417 0.169727 -2.899846 21 8 0 2.699793 -0.029906 -4.088542 22 1 0 3.342235 0.515770 -2.279468 23 1 0 3.407922 0.020806 -0.441989 24 1 0 3.337244 0.099988 1.968099 25 1 0 1.167616 0.147325 3.202898 26 1 0 -0.960316 0.089127 1.930823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429352 0.000000 3 C 2.435228 1.367658 0.000000 4 C 2.800878 2.406965 1.421151 0.000000 5 C 2.447400 2.803582 2.434932 1.372440 0.000000 6 C 1.445283 2.492192 2.863242 2.450710 1.433880 7 C 2.480495 3.789413 4.291427 3.777988 2.530737 8 C 2.857643 4.286917 5.131851 4.927060 3.818692 9 C 2.447161 3.747678 4.881387 5.086433 4.283072 10 C 1.396706 2.452833 3.704479 4.197297 3.730517 11 H 2.145019 2.660096 4.023658 4.814209 4.590975 12 C 3.746991 4.903714 6.142647 6.474292 5.711199 13 C 4.879397 6.141887 7.312071 7.474320 6.543755 14 C 5.085419 6.474293 7.475765 7.365541 6.249463 15 C 4.286532 5.715334 6.549117 6.252474 5.049122 16 H 4.932865 6.348122 7.016059 6.508680 5.204190 17 H 6.149601 7.548254 8.519959 8.339365 7.167621 18 H 5.844768 7.038796 8.261652 8.502604 7.610242 19 H 4.056904 4.976049 6.303698 6.855991 6.278026 20 C 3.821927 4.986947 5.189127 4.312713 2.941885 21 O 4.892917 6.132992 6.393040 5.509363 4.137621 22 H 4.070103 5.002219 4.919475 3.830790 2.528595 23 H 3.441849 3.884454 3.400615 2.109243 1.082368 24 H 3.887433 3.385570 2.171767 1.086672 2.127196 25 H 3.425313 2.137310 1.086116 2.177303 3.410326 26 H 2.165637 1.087301 2.139377 3.404242 3.890691 6 7 8 9 10 6 C 0.000000 7 C 1.429065 0.000000 8 C 2.478206 1.428283 0.000000 9 C 2.853041 2.477262 1.444992 0.000000 10 C 2.453261 2.829550 2.455933 1.397040 0.000000 11 H 3.437278 3.917941 3.439452 2.145847 1.088448 12 C 4.281892 3.784975 2.489259 1.428877 2.452360 13 C 5.123787 4.282089 2.854746 2.432910 3.703298 14 C 4.919363 3.768010 2.442293 2.800178 4.197206 15 C 3.813926 2.522392 1.431242 2.453426 3.736058 16 H 4.169691 2.751339 2.165587 3.432314 4.612251 17 H 5.890350 4.646491 3.422531 3.887027 5.284045 18 H 6.184571 5.368483 3.940983 3.422868 4.586375 19 H 4.887925 4.641695 3.462631 2.166611 2.661890 20 C 2.496588 1.480253 2.537082 3.846371 4.306711 21 O 3.649940 2.425797 2.991386 4.427869 5.165322 22 H 2.642184 2.185367 3.472043 4.643760 4.843512 23 H 2.189807 2.795940 4.210123 4.959682 4.628743 24 H 3.429437 4.655037 5.896486 6.149509 5.283687 25 H 3.949174 5.377513 6.192317 5.846704 4.587743 26 H 3.463917 4.644129 4.890820 4.055944 2.660602 11 12 13 14 15 11 H 0.000000 12 C 2.660397 0.000000 13 C 4.024396 1.368288 0.000000 14 C 4.815678 2.409327 1.421046 0.000000 15 C 4.597913 2.811877 2.438360 1.373619 0.000000 16 H 5.550230 3.891821 3.418138 2.134486 1.080035 17 H 5.883399 3.386886 2.170537 1.086871 2.127492 18 H 4.722054 2.136468 1.086424 2.177549 3.413436 19 H 2.405103 1.087353 2.140845 3.406646 3.899102 20 C 5.394509 5.024215 5.237859 4.371213 2.998812 21 O 6.240512 5.378628 5.279709 4.155723 2.852454 22 H 5.907758 5.918640 6.249665 5.441991 4.075974 23 H 5.561669 6.375350 7.045591 6.543525 5.241625 24 H 5.881886 7.547156 8.516982 8.337489 7.168193 25 H 4.721631 7.039464 8.261771 8.504072 7.615636 26 H 2.402930 4.974298 6.301966 6.855085 6.281817 16 17 18 19 20 16 H 0.000000 17 H 2.451444 0.000000 18 H 4.303906 2.495123 0.000000 19 H 4.979079 4.298687 2.479398 0.000000 20 C 2.649988 5.006567 6.296887 5.971804 0.000000 21 O 2.096526 4.544296 6.264799 6.414182 1.222547 22 H 3.720461 6.085934 7.318993 6.800606 1.105312 23 H 5.171445 7.361018 8.129771 7.055103 2.626006 24 H 7.322411 9.279502 9.556304 7.941941 4.940691 25 H 8.100366 9.559259 9.173311 7.088901 6.245562 26 H 7.031034 7.941856 7.087173 4.806583 5.940029 21 22 23 24 25 21 O 0.000000 22 H 1.995806 0.000000 23 H 3.715019 1.904110 0.000000 24 H 6.091479 4.267872 2.412424 0.000000 25 H 7.452790 5.909405 4.280208 2.496849 0.000000 26 H 7.045801 6.034942 4.971560 4.297735 2.479850 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9702174 0.4419273 0.3038388 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3515606964 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000585 0.002943 -0.002062 Rot= 0.999999 -0.000626 -0.000139 -0.001309 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845681977 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010655 0.000001615 -0.000001529 2 6 0.000004037 -0.000001105 -0.000007250 3 6 -0.000002252 -0.000021734 -0.000005108 4 6 0.000019236 0.000029185 0.000003162 5 6 -0.000034677 0.000003063 -0.000040480 6 6 -0.000041638 0.000089392 -0.000006395 7 6 -0.000027583 -0.000178785 -0.000001689 8 6 0.000031418 0.000018066 0.000013772 9 6 0.000013508 0.000052907 0.000026712 10 6 0.000000659 -0.000004752 0.000000130 11 1 0.000005644 0.000000155 0.000004756 12 6 -0.000006283 -0.000032962 -0.000000785 13 6 0.000005732 0.000005409 0.000012912 14 6 0.000056263 0.000010779 -0.000040626 15 6 0.000019087 -0.000038889 0.000029720 16 1 0.000044637 0.000035750 -0.000034793 17 1 -0.000001931 -0.000012433 0.000002458 18 1 0.000002354 0.000005863 -0.000000980 19 1 0.000005101 -0.000005544 -0.000002661 20 6 0.000081955 0.000011941 -0.000039383 21 8 -0.000235799 0.000092888 0.000032828 22 1 0.000045573 -0.000098990 0.000098020 23 1 0.000033892 0.000030207 -0.000057555 24 1 -0.000004918 -0.000003721 -0.000002428 25 1 -0.000008980 0.000005929 0.000003948 26 1 0.000005621 0.000005765 0.000013246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235799 RMS 0.000046317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276976 RMS 0.000055193 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.79D-04 DEPred=-2.79D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.0773D+00 3.9515D-01 Trust test= 1.00D+00 RLast= 1.32D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00943 0.01471 0.01612 0.01717 0.01790 Eigenvalues --- 0.01860 0.01913 0.01951 0.02000 0.02062 Eigenvalues --- 0.02088 0.02121 0.02157 0.02178 0.02216 Eigenvalues --- 0.02224 0.02277 0.02409 0.02495 0.02574 Eigenvalues --- 0.02799 0.04477 0.13687 0.13958 0.14612 Eigenvalues --- 0.15126 0.15527 0.15836 0.15933 0.15997 Eigenvalues --- 0.16017 0.16147 0.19043 0.20997 0.21473 Eigenvalues --- 0.21776 0.22152 0.22482 0.23181 0.24188 Eigenvalues --- 0.24199 0.25012 0.29813 0.30273 0.32950 Eigenvalues --- 0.33507 0.35007 0.35126 0.35137 0.35183 Eigenvalues --- 0.35197 0.35229 0.35272 0.35640 0.36037 Eigenvalues --- 0.36894 0.37730 0.39046 0.39264 0.40594 Eigenvalues --- 0.40954 0.41456 0.44028 0.46072 0.48253 Eigenvalues --- 0.48853 0.49385 0.50079 0.51314 0.70285 Eigenvalues --- 0.852321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.31042756D-06 EMin= 9.43334574D-03 Quartic linear search produced a step of 0.02922. Iteration 1 RMS(Cart)= 0.00250516 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70108 0.00000 0.00000 0.00000 0.00001 2.70109 R2 2.73119 -0.00002 0.00002 0.00001 0.00003 2.73122 R3 2.63939 0.00004 -0.00000 -0.00002 -0.00002 2.63937 R4 2.58450 0.00002 -0.00001 0.00001 -0.00000 2.58450 R5 2.05470 0.00000 -0.00000 0.00001 0.00001 2.05471 R6 2.68559 0.00003 -0.00001 0.00005 0.00003 2.68562 R7 2.05246 0.00000 -0.00000 0.00001 0.00001 2.05247 R8 2.59354 0.00000 0.00000 -0.00001 -0.00001 2.59353 R9 2.05351 -0.00001 0.00000 -0.00002 -0.00002 2.05349 R10 2.70964 -0.00007 0.00002 -0.00008 -0.00007 2.70957 R11 2.04538 0.00005 -0.00002 0.00011 0.00009 2.04547 R12 2.70054 -0.00014 0.00008 -0.00025 -0.00017 2.70037 R13 2.69906 -0.00020 0.00006 -0.00020 -0.00014 2.69893 R14 2.79727 -0.00014 -0.00004 -0.00020 -0.00024 2.79704 R15 2.73064 -0.00004 -0.00001 -0.00004 -0.00005 2.73059 R16 2.70466 -0.00002 -0.00000 0.00003 0.00003 2.70468 R17 2.64002 0.00005 -0.00000 0.00007 0.00007 2.64009 R18 2.70019 0.00000 -0.00001 0.00001 0.00000 2.70019 R19 2.05687 -0.00000 0.00000 -0.00001 -0.00001 2.05686 R20 2.58569 0.00004 0.00000 0.00003 0.00004 2.58573 R21 2.05480 -0.00001 0.00000 -0.00002 -0.00002 2.05478 R22 2.68539 0.00004 -0.00002 0.00005 0.00003 2.68542 R23 2.05304 -0.00000 -0.00000 0.00000 0.00000 2.05304 R24 2.59576 -0.00004 0.00002 -0.00006 -0.00004 2.59572 R25 2.05389 -0.00000 0.00000 -0.00001 -0.00001 2.05388 R26 2.04097 0.00006 -0.00002 0.00006 0.00004 2.04101 R27 2.31028 -0.00009 0.00002 -0.00010 -0.00008 2.31020 R28 2.08874 0.00006 -0.00006 0.00012 0.00006 2.08880 A1 2.09812 -0.00004 0.00006 -0.00014 -0.00009 2.09803 A2 2.10198 0.00008 -0.00008 0.00022 0.00014 2.10212 A3 2.08306 -0.00003 0.00002 -0.00008 -0.00006 2.08300 A4 2.11279 -0.00001 0.00001 0.00001 0.00002 2.11281 A5 2.06148 0.00002 -0.00002 0.00015 0.00014 2.06162 A6 2.10889 -0.00001 0.00001 -0.00017 -0.00015 2.10873 A7 2.08246 0.00002 -0.00004 0.00009 0.00005 2.08251 A8 2.10708 -0.00002 0.00002 -0.00016 -0.00013 2.10695 A9 2.09357 0.00000 0.00002 0.00008 0.00009 2.09366 A10 2.11680 -0.00002 0.00003 -0.00008 -0.00006 2.11674 A11 2.08385 0.00001 -0.00000 0.00003 0.00003 2.08388 A12 2.08248 0.00001 -0.00003 0.00005 0.00003 2.08251 A13 2.12353 -0.00003 0.00003 -0.00003 0.00000 2.12354 A14 2.05911 0.00005 -0.00009 0.00012 0.00003 2.05914 A15 2.10026 -0.00002 0.00006 -0.00007 -0.00001 2.10025 A16 2.03211 0.00008 -0.00009 0.00019 0.00010 2.03221 A17 2.08224 0.00000 -0.00004 0.00005 0.00001 2.08225 A18 2.16854 -0.00009 0.00013 -0.00021 -0.00009 2.16845 A19 2.09954 0.00007 -0.00001 0.00015 0.00014 2.09969 A20 2.06307 0.00011 -0.00001 0.00040 0.00039 2.06345 A21 2.11954 -0.00018 0.00005 -0.00048 -0.00043 2.11911 A22 2.07907 0.00001 0.00000 -0.00006 -0.00006 2.07901 A23 2.16061 -0.00012 0.00004 -0.00014 -0.00010 2.16051 A24 2.04340 0.00011 -0.00004 0.00021 0.00016 2.04356 A25 2.08674 -0.00002 -0.00000 0.00002 0.00002 2.08676 A26 2.09495 -0.00007 0.00004 -0.00017 -0.00013 2.09483 A27 2.10148 0.00009 -0.00004 0.00015 0.00011 2.10159 A28 2.13477 -0.00003 0.00002 -0.00001 0.00000 2.13477 A29 2.07376 0.00001 -0.00001 -0.00002 -0.00004 2.07373 A30 2.07462 0.00002 -0.00001 0.00004 0.00004 2.07465 A31 2.10923 -0.00001 -0.00000 -0.00000 -0.00001 2.10923 A32 2.06363 0.00001 -0.00000 0.00002 0.00001 2.06364 A33 2.11032 0.00001 0.00001 -0.00001 -0.00001 2.11032 A34 2.08518 0.00004 -0.00003 0.00013 0.00011 2.08528 A35 2.10430 -0.00002 0.00001 -0.00007 -0.00006 2.10424 A36 2.09371 -0.00002 0.00002 -0.00006 -0.00004 2.09367 A37 2.12045 -0.00003 0.00002 -0.00012 -0.00009 2.12036 A38 2.08176 0.00001 -0.00000 0.00002 0.00002 2.08178 A39 2.08097 0.00002 -0.00002 0.00009 0.00007 2.08104 A40 2.11316 -0.00003 0.00001 -0.00005 -0.00004 2.11311 A41 2.06809 0.00002 -0.00003 0.00025 0.00022 2.06831 A42 2.10187 0.00001 0.00003 -0.00020 -0.00017 2.10170 A43 2.22369 -0.00028 0.00018 -0.00117 -0.00102 2.22267 A44 2.00041 0.00009 0.00006 0.00067 0.00070 2.00111 A45 2.05870 0.00019 -0.00011 0.00054 0.00040 2.05910 D1 -0.01442 0.00001 -0.00007 0.00068 0.00061 -0.01381 D2 3.13551 0.00000 -0.00004 0.00020 0.00017 3.13568 D3 3.11892 0.00002 -0.00012 0.00094 0.00082 3.11975 D4 -0.01433 0.00001 -0.00009 0.00047 0.00038 -0.01396 D5 0.03470 -0.00002 0.00008 -0.00120 -0.00111 0.03359 D6 -3.13183 -0.00000 0.00015 -0.00013 0.00002 -3.13181 D7 -3.09873 -0.00002 0.00013 -0.00146 -0.00133 -3.10006 D8 0.01792 -0.00001 0.00020 -0.00040 -0.00019 0.01773 D9 -3.11983 -0.00002 0.00012 -0.00110 -0.00098 -3.12081 D10 0.01294 -0.00001 0.00000 -0.00071 -0.00071 0.01223 D11 0.01358 -0.00002 0.00007 -0.00084 -0.00077 0.01281 D12 -3.13683 -0.00000 -0.00005 -0.00045 -0.00050 -3.13733 D13 -0.01053 0.00001 -0.00001 0.00034 0.00033 -0.01019 D14 -3.13883 -0.00001 0.00002 -0.00042 -0.00041 -3.13923 D15 3.12250 0.00002 -0.00003 0.00083 0.00079 3.12330 D16 -0.00580 0.00000 -0.00001 0.00006 0.00005 -0.00574 D17 0.01394 -0.00001 0.00006 -0.00081 -0.00075 0.01320 D18 -3.11696 -0.00001 0.00003 -0.00084 -0.00081 -3.11777 D19 -3.14083 0.00000 0.00004 -0.00005 -0.00001 -3.14085 D20 0.01144 0.00000 0.00000 -0.00008 -0.00008 0.01137 D21 0.00825 0.00000 -0.00004 0.00023 0.00019 0.00844 D22 -3.10775 -0.00001 -0.00007 -0.00080 -0.00087 -3.10863 D23 3.13917 -0.00000 -0.00001 0.00026 0.00025 3.13942 D24 0.02316 -0.00001 -0.00004 -0.00077 -0.00081 0.02235 D25 -0.03189 0.00001 -0.00003 0.00075 0.00073 -0.03116 D26 3.13602 -0.00000 -0.00010 -0.00037 -0.00047 3.13554 D27 3.08352 0.00003 0.00000 0.00181 0.00181 3.08534 D28 -0.03176 0.00001 -0.00007 0.00069 0.00062 -0.03114 D29 -0.04572 0.00003 -0.00036 0.00163 0.00127 -0.04444 D30 3.04784 -0.00001 0.00016 0.00342 0.00358 3.05142 D31 3.06886 0.00005 -0.00029 0.00279 0.00250 3.07136 D32 -0.12077 0.00001 0.00024 0.00458 0.00482 -0.11596 D33 0.04228 -0.00004 0.00025 -0.00166 -0.00141 0.04087 D34 -3.11559 -0.00002 0.00034 -0.00129 -0.00095 -3.11654 D35 -3.04969 -0.00000 -0.00029 -0.00353 -0.00382 -3.05352 D36 0.07562 0.00001 -0.00020 -0.00317 -0.00336 0.07226 D37 2.93215 0.00014 0.00000 0.00000 0.00000 2.93215 D38 -0.24014 0.00014 0.00231 0.00137 0.00368 -0.23646 D39 -0.25806 0.00011 0.00053 0.00183 0.00236 -0.25570 D40 2.85283 0.00010 0.00284 0.00319 0.00604 2.85887 D41 -0.01111 0.00001 0.00003 0.00045 0.00048 -0.01063 D42 3.12626 0.00002 0.00003 0.00123 0.00126 3.12752 D43 -3.13751 0.00000 -0.00006 0.00011 0.00005 -3.13747 D44 -0.00014 0.00001 -0.00006 0.00089 0.00083 0.00069 D45 -3.12645 -0.00002 -0.00008 -0.00076 -0.00084 -3.12728 D46 0.02748 -0.00003 -0.00021 -0.00131 -0.00151 0.02596 D47 -0.00082 -0.00000 0.00002 -0.00040 -0.00038 -0.00121 D48 -3.13008 -0.00001 -0.00011 -0.00095 -0.00106 -3.13115 D49 -0.01701 0.00001 -0.00019 0.00081 0.00063 -0.01639 D50 3.13340 -0.00000 -0.00007 0.00042 0.00035 3.13375 D51 3.12881 0.00000 -0.00019 0.00003 -0.00016 3.12865 D52 -0.00396 -0.00001 -0.00007 -0.00036 -0.00043 -0.00439 D53 0.00144 -0.00001 0.00005 -0.00076 -0.00071 0.00073 D54 -3.14058 -0.00001 0.00001 -0.00054 -0.00053 -3.14111 D55 3.13878 -0.00000 0.00005 0.00002 0.00008 3.13886 D56 -0.00324 0.00000 0.00001 0.00024 0.00026 -0.00299 D57 -0.00175 0.00001 0.00000 0.00011 0.00011 -0.00164 D58 3.13980 0.00001 -0.00002 0.00027 0.00025 3.14005 D59 3.14028 0.00000 0.00005 -0.00012 -0.00007 3.14021 D60 -0.00135 0.00000 0.00002 0.00005 0.00007 -0.00128 D61 0.00078 0.00000 -0.00005 0.00040 0.00035 0.00113 D62 3.13990 -0.00000 -0.00001 0.00009 0.00008 3.13998 D63 -3.14077 0.00000 -0.00002 0.00023 0.00021 -3.14056 D64 -0.00164 -0.00000 0.00001 -0.00008 -0.00006 -0.00171 D65 0.00054 -0.00000 0.00003 -0.00024 -0.00020 0.00033 D66 3.12956 0.00001 0.00017 0.00032 0.00049 3.13005 D67 -3.13859 0.00000 -0.00000 0.00007 0.00007 -3.13852 D68 -0.00957 0.00001 0.00013 0.00064 0.00076 -0.00881 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.018242 0.001800 NO RMS Displacement 0.002505 0.001200 NO Predicted change in Energy=-1.362045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007158 0.053018 -0.013147 2 6 0 -0.002947 0.090911 1.415699 3 6 0 1.170701 0.121425 2.117199 4 6 0 2.404035 0.102629 1.411324 5 6 0 2.439671 0.069954 0.039741 6 6 0 1.239361 0.063566 -0.744558 7 6 0 1.212348 0.037330 -2.173038 8 6 0 -0.031644 -0.053669 -2.868731 9 6 0 -1.261799 -0.067153 -2.110798 10 6 0 -1.212760 -0.004170 -0.716003 11 1 0 -2.146476 -0.007618 -0.156652 12 6 0 -2.517967 -0.140248 -2.787847 13 6 0 -2.576539 -0.199066 -4.153633 14 6 0 -1.371373 -0.185151 -4.906492 15 6 0 -0.143755 -0.115125 -4.294266 16 1 0 0.761769 -0.116369 -4.882945 17 1 0 -1.421638 -0.233529 -5.991117 18 1 0 -3.534158 -0.255973 -4.663580 19 1 0 -3.425489 -0.148111 -2.188964 20 6 0 2.495226 0.166121 -2.899961 21 8 0 2.697394 -0.034379 -4.088844 22 1 0 3.344583 0.506117 -2.279651 23 1 0 3.407859 0.025400 -0.442189 24 1 0 3.337296 0.104288 1.967972 25 1 0 1.167564 0.147952 3.202993 26 1 0 -0.960219 0.087270 1.931304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429355 0.000000 3 C 2.435243 1.367656 0.000000 4 C 2.800970 2.407015 1.421170 0.000000 5 C 2.447460 2.803584 2.434905 1.372435 0.000000 6 C 1.445298 2.492146 2.863166 2.450677 1.433845 7 C 2.480438 3.789307 4.291263 3.777834 2.530569 8 C 2.857681 4.286965 5.131841 4.927051 3.818624 9 C 2.447183 3.747783 4.881452 5.086502 4.283048 10 C 1.396693 2.452925 3.704551 4.197396 3.730536 11 H 2.144983 2.660209 4.023769 4.814338 4.591006 12 C 3.747062 4.903933 6.142819 6.474421 5.711184 13 C 4.879436 6.142062 7.312172 7.474349 6.543633 14 C 5.085532 6.474481 7.475852 7.365550 6.249349 15 C 4.286597 5.715416 6.549094 6.252392 5.048957 16 H 4.933039 6.348282 7.016110 6.508673 5.204125 17 H 6.149714 7.548435 8.520035 8.339359 7.167500 18 H 5.844804 7.038993 8.261785 8.502658 7.610131 19 H 4.057045 4.976396 6.304019 6.856259 6.278119 20 C 3.822095 4.987128 5.189244 4.312716 2.941799 21 O 4.892193 6.132499 6.392968 5.509690 4.137937 22 H 4.071426 5.003396 4.919963 3.830239 2.527585 23 H 3.441974 3.884539 3.400671 2.109298 1.082418 24 H 3.887523 3.385618 2.171795 1.086663 2.127201 25 H 3.425279 2.137233 1.086122 2.177382 3.410352 26 H 2.165730 1.087304 2.139286 3.404236 3.890702 6 7 8 9 10 6 C 0.000000 7 C 1.428976 0.000000 8 C 2.478166 1.428211 0.000000 9 C 2.852981 2.477134 1.444965 0.000000 10 C 2.453223 2.829456 2.455956 1.397077 0.000000 11 H 3.437237 3.917848 3.439478 2.145900 1.088445 12 C 4.281832 3.784809 2.489145 1.428880 2.452472 13 C 5.123657 4.281858 2.854576 2.432924 3.703401 14 C 4.919297 3.767875 2.442260 2.800328 4.197393 15 C 3.813839 2.522274 1.431257 2.453539 3.736181 16 H 4.169738 2.751408 2.165755 3.432499 4.612457 17 H 5.890294 4.646394 3.422532 3.887172 5.284228 18 H 6.184442 5.368254 3.940814 3.422859 4.586465 19 H 4.887938 4.641570 3.462541 2.166615 2.662048 20 C 2.496692 1.480128 2.536603 3.846093 4.306719 21 O 3.649616 2.425040 2.989431 4.425940 5.163940 22 H 2.642786 2.185762 3.472648 4.644987 4.845076 23 H 2.189809 2.795755 4.210052 4.959690 4.628819 24 H 3.429404 4.654874 5.896474 6.149588 5.283795 25 H 3.949106 5.377355 6.192300 5.846747 4.587768 26 H 3.463951 4.644154 4.891058 4.056277 2.660897 11 12 13 14 15 11 H 0.000000 12 C 2.660598 0.000000 13 C 4.024608 1.368307 0.000000 14 C 4.815941 2.409430 1.421061 0.000000 15 C 4.598076 2.811906 2.438291 1.373597 0.000000 16 H 5.550456 3.891873 3.418045 2.134380 1.080055 17 H 5.883656 3.386972 2.170560 1.086866 2.127512 18 H 4.722260 2.136448 1.086424 2.177536 3.413365 19 H 2.405390 1.087344 2.140850 3.406718 3.899123 20 C 5.394565 5.023797 5.237161 4.370372 2.997901 21 O 6.239065 5.376225 5.276902 4.152848 2.849710 22 H 5.909550 5.919928 6.250503 5.442278 4.075920 23 H 5.561768 6.375340 7.045440 6.543347 5.241393 24 H 5.882032 7.547299 8.517014 8.337481 7.168088 25 H 4.721681 7.039627 8.261881 8.504170 7.615619 26 H 2.403283 4.974809 6.302455 6.855561 6.282141 16 17 18 19 20 16 H 0.000000 17 H 2.451333 0.000000 18 H 4.303788 2.495115 0.000000 19 H 4.979123 4.298730 2.479349 0.000000 20 C 2.648944 5.005676 6.296188 5.971526 0.000000 21 O 2.093792 4.541446 6.261922 6.411878 1.222504 22 H 3.719619 6.085961 7.319903 6.802214 1.105346 23 H 5.171287 7.360821 8.129631 7.055208 2.625517 24 H 7.322370 9.279476 9.556367 7.942234 4.940615 25 H 8.100428 9.559349 9.173457 7.089216 6.245723 26 H 7.031408 7.942328 7.087698 4.807240 5.940323 21 22 23 24 25 21 O 0.000000 22 H 1.996039 0.000000 23 H 3.715700 1.900357 0.000000 24 H 6.092104 4.266594 2.412485 0.000000 25 H 7.452819 5.909913 4.280338 2.496982 0.000000 26 H 7.045219 6.036464 4.971660 4.297705 2.479584 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9706544 0.4419077 0.3038626 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3937882516 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000266 0.000435 0.000047 Rot= 1.000000 0.000082 -0.000012 0.000129 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.845683399 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006946 -0.000005418 -0.000001465 2 6 0.000002185 -0.000000479 0.000001640 3 6 -0.000005021 0.000004155 -0.000006120 4 6 0.000002989 -0.000004795 -0.000001395 5 6 0.000008490 0.000008284 0.000002750 6 6 -0.000023606 0.000179508 0.000015456 7 6 -0.000001297 -0.000138534 -0.000017318 8 6 0.000010747 0.000004703 0.000009022 9 6 0.000000021 -0.000017554 0.000010094 10 6 -0.000003119 0.000003051 -0.000015200 11 1 -0.000000101 -0.000000796 0.000001057 12 6 0.000000062 0.000007244 -0.000004326 13 6 -0.000006593 0.000000683 0.000007519 14 6 0.000008576 -0.000005678 0.000005489 15 6 -0.000020371 0.000013047 -0.000019972 16 1 -0.000006830 -0.000005509 0.000007333 17 1 -0.000002329 0.000003129 -0.000000210 18 1 -0.000001159 -0.000001518 0.000000330 19 1 -0.000002141 0.000000418 -0.000001181 20 6 0.000065655 -0.000281031 0.000055994 21 8 -0.000016768 0.000234166 -0.000044245 22 1 -0.000009984 -0.000004147 -0.000014099 23 1 -0.000008353 0.000011121 0.000008822 24 1 -0.000000836 0.000000082 0.000001557 25 1 0.000003803 -0.000002799 0.000000631 26 1 -0.000000964 -0.000001330 -0.000002165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281031 RMS 0.000050549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247548 RMS 0.000028904 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-06 DEPred=-1.36D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 1.0773D+00 3.7340D-02 Trust test= 1.04D+00 RLast= 1.24D-02 DXMaxT set to 6.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00803 0.01473 0.01607 0.01701 0.01792 Eigenvalues --- 0.01859 0.01915 0.01946 0.02001 0.02069 Eigenvalues --- 0.02086 0.02122 0.02156 0.02177 0.02216 Eigenvalues --- 0.02225 0.02276 0.02407 0.02494 0.02575 Eigenvalues --- 0.02802 0.04559 0.13685 0.13967 0.14640 Eigenvalues --- 0.15132 0.15566 0.15837 0.15934 0.15997 Eigenvalues --- 0.16018 0.16151 0.19038 0.21000 0.21526 Eigenvalues --- 0.21775 0.22153 0.22481 0.23213 0.24199 Eigenvalues --- 0.24514 0.25067 0.29850 0.30278 0.33065 Eigenvalues --- 0.33746 0.35010 0.35126 0.35137 0.35183 Eigenvalues --- 0.35197 0.35229 0.35271 0.35640 0.36086 Eigenvalues --- 0.36893 0.37738 0.39048 0.39264 0.40594 Eigenvalues --- 0.40969 0.41461 0.44035 0.46131 0.48578 Eigenvalues --- 0.48855 0.49388 0.50413 0.52338 0.72567 Eigenvalues --- 0.852641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.75548885D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19396 -0.19396 Iteration 1 RMS(Cart)= 0.00061182 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70109 -0.00000 0.00000 0.00000 0.00000 2.70109 R2 2.73122 -0.00000 0.00001 0.00000 0.00001 2.73122 R3 2.63937 -0.00000 -0.00000 -0.00001 -0.00001 2.63935 R4 2.58450 -0.00001 -0.00000 -0.00001 -0.00001 2.58448 R5 2.05471 0.00000 0.00000 -0.00000 -0.00000 2.05471 R6 2.68562 -0.00000 0.00001 -0.00001 -0.00001 2.68562 R7 2.05247 0.00000 0.00000 -0.00000 -0.00000 2.05247 R8 2.59353 -0.00000 -0.00000 -0.00001 -0.00001 2.59351 R9 2.05349 -0.00000 -0.00000 0.00000 0.00000 2.05350 R10 2.70957 0.00001 -0.00001 0.00004 0.00003 2.70960 R11 2.04547 -0.00001 0.00002 -0.00004 -0.00002 2.04545 R12 2.70037 0.00003 -0.00003 0.00008 0.00005 2.70042 R13 2.69893 0.00002 -0.00003 0.00005 0.00003 2.69895 R14 2.79704 0.00003 -0.00005 0.00010 0.00005 2.79709 R15 2.73059 0.00001 -0.00001 0.00002 0.00001 2.73060 R16 2.70468 0.00001 0.00001 0.00002 0.00002 2.70471 R17 2.64009 -0.00002 0.00001 -0.00004 -0.00003 2.64007 R18 2.70019 0.00000 0.00000 0.00000 0.00000 2.70019 R19 2.05686 0.00000 -0.00000 0.00000 -0.00000 2.05686 R20 2.58573 -0.00001 0.00001 -0.00002 -0.00001 2.58571 R21 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R22 2.68542 -0.00000 0.00001 -0.00001 -0.00001 2.68541 R23 2.05304 0.00000 0.00000 0.00000 0.00000 2.05305 R24 2.59572 -0.00000 -0.00001 0.00000 -0.00000 2.59572 R25 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R26 2.04101 -0.00001 0.00001 -0.00002 -0.00002 2.04099 R27 2.31020 0.00000 -0.00002 0.00001 -0.00001 2.31019 R28 2.08880 -0.00002 0.00001 -0.00007 -0.00005 2.08875 A1 2.09803 0.00001 -0.00002 0.00005 0.00004 2.09807 A2 2.10212 -0.00001 0.00003 -0.00009 -0.00006 2.10206 A3 2.08300 0.00001 -0.00001 0.00004 0.00003 2.08302 A4 2.11281 0.00000 0.00000 0.00001 0.00001 2.11281 A5 2.06162 -0.00000 0.00003 -0.00006 -0.00004 2.06158 A6 2.10873 0.00000 -0.00003 0.00006 0.00003 2.10876 A7 2.08251 0.00000 0.00001 -0.00003 -0.00002 2.08248 A8 2.10695 0.00000 -0.00003 0.00006 0.00003 2.10698 A9 2.09366 -0.00000 0.00002 -0.00002 -0.00001 2.09366 A10 2.11674 -0.00000 -0.00001 0.00002 0.00001 2.11675 A11 2.08388 -0.00000 0.00001 -0.00000 0.00000 2.08389 A12 2.08251 0.00000 0.00001 -0.00002 -0.00001 2.08250 A13 2.12354 0.00000 0.00000 0.00004 0.00004 2.12357 A14 2.05914 -0.00001 0.00001 -0.00011 -0.00010 2.05904 A15 2.10025 0.00000 -0.00000 0.00007 0.00007 2.10031 A16 2.03221 -0.00001 0.00002 -0.00008 -0.00006 2.03215 A17 2.08225 0.00000 0.00000 -0.00002 -0.00002 2.08224 A18 2.16845 0.00001 -0.00002 0.00010 0.00008 2.16854 A19 2.09969 -0.00002 0.00003 -0.00004 -0.00001 2.09968 A20 2.06345 -0.00001 0.00007 -0.00002 0.00006 2.06351 A21 2.11911 0.00002 -0.00008 0.00006 -0.00003 2.11909 A22 2.07901 0.00000 -0.00001 0.00002 0.00001 2.07902 A23 2.16051 0.00002 -0.00002 0.00008 0.00006 2.16057 A24 2.04356 -0.00002 0.00003 -0.00010 -0.00007 2.04349 A25 2.08676 0.00000 0.00000 -0.00000 0.00000 2.08676 A26 2.09483 0.00001 -0.00002 0.00007 0.00004 2.09487 A27 2.10159 -0.00002 0.00002 -0.00007 -0.00004 2.10155 A28 2.13477 0.00001 0.00000 0.00001 0.00001 2.13478 A29 2.07373 -0.00000 -0.00001 0.00000 -0.00000 2.07373 A30 2.07465 -0.00000 0.00001 -0.00001 -0.00000 2.07465 A31 2.10923 0.00000 -0.00000 0.00001 0.00001 2.10924 A32 2.06364 0.00000 0.00000 -0.00001 -0.00000 2.06364 A33 2.11032 -0.00000 -0.00000 -0.00001 -0.00001 2.11031 A34 2.08528 -0.00000 0.00002 -0.00005 -0.00003 2.08525 A35 2.10424 0.00000 -0.00001 0.00002 0.00001 2.10425 A36 2.09367 0.00000 -0.00001 0.00003 0.00002 2.09369 A37 2.12036 0.00000 -0.00002 0.00003 0.00002 2.12037 A38 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A39 2.08104 -0.00000 0.00001 -0.00003 -0.00002 2.08103 A40 2.11311 0.00001 -0.00001 0.00004 0.00004 2.11315 A41 2.06831 -0.00001 0.00004 -0.00004 0.00000 2.06831 A42 2.10170 -0.00000 -0.00003 -0.00000 -0.00004 2.10166 A43 2.22267 0.00005 -0.00020 0.00023 0.00003 2.22270 A44 2.00111 -0.00002 0.00014 -0.00005 0.00009 2.00120 A45 2.05910 -0.00003 0.00008 -0.00019 -0.00011 2.05900 D1 -0.01381 0.00000 0.00012 0.00005 0.00017 -0.01364 D2 3.13568 0.00000 0.00003 0.00009 0.00012 3.13580 D3 3.11975 0.00001 0.00016 0.00007 0.00023 3.11997 D4 -0.01396 0.00001 0.00007 0.00010 0.00017 -0.01378 D5 0.03359 -0.00001 -0.00022 -0.00016 -0.00037 0.03322 D6 -3.13181 -0.00001 0.00000 -0.00023 -0.00022 -3.13203 D7 -3.10006 -0.00001 -0.00026 -0.00017 -0.00043 -3.10048 D8 0.01773 -0.00002 -0.00004 -0.00024 -0.00028 0.01746 D9 -3.12081 -0.00001 -0.00019 0.00006 -0.00013 -3.12095 D10 0.01223 -0.00000 -0.00014 0.00010 -0.00004 0.01219 D11 0.01281 -0.00001 -0.00015 0.00007 -0.00008 0.01273 D12 -3.13733 0.00000 -0.00010 0.00011 0.00001 -3.13732 D13 -0.01019 0.00000 0.00006 0.00003 0.00009 -0.01010 D14 -3.13923 0.00000 -0.00008 0.00008 -0.00000 -3.13924 D15 3.12330 0.00000 0.00015 -0.00001 0.00014 3.12344 D16 -0.00574 0.00000 0.00001 0.00004 0.00005 -0.00569 D17 0.01320 -0.00000 -0.00014 0.00000 -0.00014 0.01306 D18 -3.11777 -0.00000 -0.00016 -0.00005 -0.00021 -3.11798 D19 -3.14085 -0.00000 -0.00000 -0.00005 -0.00005 -3.14090 D20 0.01137 -0.00000 -0.00001 -0.00010 -0.00012 0.01125 D21 0.00844 -0.00000 0.00004 -0.00011 -0.00007 0.00837 D22 -3.10863 -0.00000 -0.00017 -0.00009 -0.00026 -3.10889 D23 3.13942 -0.00000 0.00005 -0.00006 -0.00001 3.13942 D24 0.02235 -0.00000 -0.00016 -0.00003 -0.00019 0.02216 D25 -0.03116 0.00001 0.00014 0.00019 0.00033 -0.03084 D26 3.13554 0.00001 -0.00009 0.00026 0.00017 3.13571 D27 3.08534 0.00001 0.00035 0.00016 0.00051 3.08585 D28 -0.03114 0.00001 0.00012 0.00024 0.00036 -0.03079 D29 -0.04444 0.00004 0.00025 0.00023 0.00048 -0.04396 D30 3.05142 -0.00002 0.00070 0.00037 0.00106 3.05249 D31 3.07136 0.00003 0.00049 0.00015 0.00064 3.07200 D32 -0.11596 -0.00003 0.00093 0.00029 0.00122 -0.11473 D33 0.04087 -0.00004 -0.00027 -0.00006 -0.00033 0.04054 D34 -3.11654 -0.00003 -0.00018 -0.00016 -0.00034 -3.11688 D35 -3.05352 0.00003 -0.00074 -0.00019 -0.00093 -3.05445 D36 0.07226 0.00003 -0.00065 -0.00029 -0.00094 0.07132 D37 2.93215 0.00025 0.00000 0.00000 0.00000 2.93215 D38 -0.23646 0.00003 0.00071 -0.00045 0.00026 -0.23620 D39 -0.25570 0.00019 0.00046 0.00013 0.00059 -0.25511 D40 2.85887 -0.00003 0.00117 -0.00032 0.00085 2.85972 D41 -0.01063 0.00001 0.00009 -0.00011 -0.00002 -0.01065 D42 3.12752 0.00000 0.00024 -0.00033 -0.00009 3.12744 D43 -3.13747 0.00001 0.00001 -0.00002 -0.00001 -3.13748 D44 0.00069 0.00000 0.00016 -0.00024 -0.00008 0.00061 D45 -3.12728 -0.00000 -0.00016 0.00021 0.00005 -3.12723 D46 0.02596 -0.00000 -0.00029 0.00035 0.00006 0.02602 D47 -0.00121 -0.00000 -0.00007 0.00012 0.00005 -0.00116 D48 -3.13115 0.00000 -0.00021 0.00026 0.00005 -3.13109 D49 -0.01639 0.00001 0.00012 0.00011 0.00023 -0.01616 D50 3.13375 -0.00000 0.00007 0.00007 0.00014 3.13389 D51 3.12865 0.00002 -0.00003 0.00032 0.00029 3.12895 D52 -0.00439 0.00001 -0.00008 0.00029 0.00020 -0.00419 D53 0.00073 0.00000 -0.00014 0.00020 0.00006 0.00079 D54 -3.14111 0.00000 -0.00010 0.00016 0.00006 -3.14105 D55 3.13886 -0.00001 0.00002 -0.00002 -0.00001 3.13885 D56 -0.00299 -0.00000 0.00005 -0.00006 -0.00001 -0.00299 D57 -0.00164 -0.00000 0.00002 -0.00002 0.00000 -0.00164 D58 3.14005 -0.00000 0.00005 -0.00005 0.00000 3.14006 D59 3.14021 -0.00000 -0.00001 0.00001 -0.00000 3.14021 D60 -0.00128 -0.00000 0.00001 -0.00001 -0.00000 -0.00128 D61 0.00113 0.00000 0.00007 -0.00011 -0.00004 0.00109 D62 3.13998 0.00000 0.00002 0.00005 0.00006 3.14004 D63 -3.14056 -0.00000 0.00004 -0.00008 -0.00004 -3.14060 D64 -0.00171 0.00000 -0.00001 0.00007 0.00006 -0.00165 D65 0.00033 0.00000 -0.00004 0.00005 0.00001 0.00034 D66 3.13005 -0.00000 0.00010 -0.00009 0.00001 3.13006 D67 -3.13852 0.00000 0.00001 -0.00010 -0.00009 -3.13861 D68 -0.00881 -0.00000 0.00015 -0.00024 -0.00009 -0.00890 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003420 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-4.920282D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007114 0.052740 -0.013173 2 6 0 -0.002988 0.090489 1.415679 3 6 0 1.170603 0.121422 2.117246 4 6 0 2.403965 0.103328 1.411412 5 6 0 2.439674 0.070750 0.039834 6 6 0 1.239417 0.063669 -0.744566 7 6 0 1.212412 0.037294 -2.173068 8 6 0 -0.031604 -0.053626 -2.868759 9 6 0 -1.261753 -0.067304 -2.110814 10 6 0 -1.212704 -0.004607 -0.716021 11 1 0 -2.146413 -0.008329 -0.156660 12 6 0 -2.517960 -0.140215 -2.787815 13 6 0 -2.576619 -0.198745 -4.153603 14 6 0 -1.371477 -0.184712 -4.906492 15 6 0 -0.143833 -0.114813 -4.294308 16 1 0 0.761636 -0.115961 -4.883058 17 1 0 -1.421778 -0.232803 -5.991128 18 1 0 -3.534267 -0.255511 -4.663513 19 1 0 -3.425449 -0.148171 -2.188883 20 6 0 2.495377 0.165099 -2.900068 21 8 0 2.697390 -0.035673 -4.088928 22 1 0 3.345089 0.504307 -2.279864 23 1 0 3.407949 0.026991 -0.441962 24 1 0 3.337211 0.105519 1.968085 25 1 0 1.167424 0.147839 3.203042 26 1 0 -0.960303 0.086442 1.931200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429356 0.000000 3 C 2.435245 1.367651 0.000000 4 C 2.800947 2.406991 1.421166 0.000000 5 C 2.447428 2.803557 2.434902 1.372429 0.000000 6 C 1.445301 2.492177 2.863222 2.450711 1.433859 7 C 2.480449 3.789344 4.291343 3.777916 2.530658 8 C 2.857672 4.286957 5.131880 4.927118 3.818717 9 C 2.447168 3.747738 4.881441 5.086520 4.283096 10 C 1.396686 2.452876 3.704516 4.197370 3.730531 11 H 2.144975 2.660128 4.023689 4.814276 4.590975 12 C 3.747028 4.903843 6.142766 6.474424 5.711238 13 C 4.879423 6.141998 7.312163 7.474413 6.543756 14 C 5.085513 6.474437 7.475880 7.365652 6.249502 15 C 4.286594 5.715413 6.549167 6.252527 5.049132 16 H 4.933074 6.348335 7.016257 6.508892 5.204377 17 H 6.149695 7.548395 8.520073 8.339477 7.167667 18 H 5.844783 7.038908 8.261754 8.502710 7.610249 19 H 4.056981 4.976250 6.303897 6.856197 6.278119 20 C 3.822205 4.987291 5.189449 4.312891 2.941944 21 O 4.892232 6.132590 6.393150 5.509914 4.138167 22 H 4.071740 5.003789 4.920323 3.830407 2.527598 23 H 3.441973 3.884502 3.400616 2.109219 1.082405 24 H 3.887502 3.385602 2.171795 1.086664 2.127189 25 H 3.425292 2.137246 1.086122 2.177374 3.410344 26 H 2.165708 1.087304 2.139298 3.404227 3.890675 6 7 8 9 10 6 C 0.000000 7 C 1.429000 0.000000 8 C 2.478195 1.428225 0.000000 9 C 2.853005 2.477157 1.444969 0.000000 10 C 2.453237 2.829474 2.455948 1.397062 0.000000 11 H 3.437246 3.917867 3.439470 2.145884 1.088444 12 C 4.281859 3.784851 2.489180 1.428881 2.452430 13 C 5.123722 4.281937 2.854643 2.432928 3.703367 14 C 4.919358 3.767940 2.442293 2.800292 4.197343 15 C 3.813910 2.522340 1.431269 2.453498 3.736144 16 H 4.169851 2.751496 2.165759 3.432464 4.612441 17 H 5.890353 4.646449 3.422553 3.887137 5.284178 18 H 6.184503 5.368334 3.940881 3.422866 4.586425 19 H 4.887934 4.641594 3.462565 2.166613 2.661987 20 C 2.496781 1.480157 2.536622 3.846162 4.306823 21 O 3.649700 2.425079 2.989405 4.425919 5.163942 22 H 2.642945 2.185823 3.472772 4.645247 4.845418 23 H 2.189851 2.795929 4.210269 4.959847 4.628881 24 H 3.429427 4.654952 5.896550 6.149615 5.283775 25 H 3.949162 5.377435 6.192337 5.846731 4.587735 26 H 3.463959 4.644149 4.890982 4.056154 2.660785 11 12 13 14 15 11 H 0.000000 12 C 2.660530 0.000000 13 C 4.024537 1.368300 0.000000 14 C 4.815863 2.409397 1.421057 0.000000 15 C 4.598022 2.811877 2.438297 1.373596 0.000000 16 H 5.550421 3.891836 3.418026 2.134349 1.080046 17 H 5.883579 3.386946 2.170556 1.086866 2.127501 18 H 4.722178 2.136449 1.086425 2.177547 3.413378 19 H 2.405291 1.087344 2.140840 3.406689 3.899094 20 C 5.394681 5.023880 5.237258 4.370430 2.997946 21 O 6.239063 5.376217 5.276926 4.152867 2.849736 22 H 5.909940 5.920201 6.250745 5.442418 4.076012 23 H 5.561797 6.375530 7.045729 6.543681 5.241740 24 H 5.881975 7.547317 8.517102 8.337612 7.168248 25 H 4.721599 7.039560 8.261853 8.504184 7.615685 26 H 2.403122 4.974613 6.302273 6.855408 6.282044 16 17 18 19 20 16 H 0.000000 17 H 2.451278 0.000000 18 H 4.303772 2.495133 0.000000 19 H 4.979086 4.298712 2.479346 0.000000 20 C 2.648981 5.005704 6.296289 5.971608 0.000000 21 O 2.093856 4.541450 6.261951 6.411863 1.222500 22 H 3.719621 6.086036 7.320153 6.802514 1.105317 23 H 5.171725 7.361181 8.129924 7.055335 2.625671 24 H 7.322623 9.279628 9.556445 7.942186 4.940765 25 H 8.100572 9.559373 9.173401 7.089074 6.245936 26 H 7.031369 7.942176 7.087486 4.806982 5.940460 21 22 23 24 25 21 O 0.000000 22 H 1.995947 0.000000 23 H 3.716070 1.899912 0.000000 24 H 6.092349 4.266634 2.412364 0.000000 25 H 7.453006 5.910293 4.280259 2.496975 0.000000 26 H 7.045252 6.036893 4.971626 4.297714 2.479632 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9706353 0.4419021 0.3038557 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3887118388 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000007 0.000102 -0.000013 Rot= 1.000000 0.000028 0.000001 0.000040 Ang= 0.01 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) = -652.845683467 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004721 -0.000006387 0.000001717 2 6 0.000001850 0.000001003 0.000000821 3 6 -0.000003948 0.000002425 -0.000003711 4 6 -0.000001198 -0.000003494 0.000000923 5 6 0.000008612 0.000003993 -0.000002265 6 6 -0.000015511 0.000189828 0.000011771 7 6 0.000006738 -0.000153521 -0.000028774 8 6 -0.000000339 0.000002754 0.000008343 9 6 -0.000000394 -0.000005115 0.000005837 10 6 -0.000002706 0.000002039 -0.000010796 11 1 0.000000107 -0.000001164 0.000001668 12 6 -0.000001158 0.000001375 -0.000001739 13 6 -0.000004513 -0.000001048 0.000006719 14 6 0.000007985 0.000000219 0.000001552 15 6 -0.000009810 0.000008834 -0.000013029 16 1 -0.000001252 -0.000004445 0.000004843 17 1 -0.000001952 0.000000902 -0.000000014 18 1 0.000000100 -0.000000949 -0.000000072 19 1 -0.000001472 0.000000241 -0.000000161 20 6 0.000057122 -0.000277631 0.000070350 21 8 -0.000031047 0.000233985 -0.000056136 22 1 -0.000006789 0.000002034 -0.000001275 23 1 -0.000005537 0.000005389 0.000001251 24 1 -0.000001457 0.000001433 0.000001025 25 1 0.000001458 -0.000002341 0.000000794 26 1 0.000000391 -0.000000360 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277631 RMS 0.000051411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254763 RMS 0.000028707 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 29 out of 61 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= -6.87D-08 DEPred=-4.92D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.84D-03 DXMaxT set to 6.41D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00602 0.01359 0.01593 0.01678 0.01777 Eigenvalues --- 0.01858 0.01911 0.01945 0.02013 0.02060 Eigenvalues --- 0.02086 0.02123 0.02153 0.02175 0.02215 Eigenvalues --- 0.02233 0.02269 0.02411 0.02498 0.02574 Eigenvalues --- 0.02785 0.04467 0.13683 0.13972 0.14717 Eigenvalues --- 0.15117 0.15536 0.15848 0.15933 0.15998 Eigenvalues --- 0.16020 0.16142 0.19244 0.21074 0.21530 Eigenvalues --- 0.21755 0.22170 0.22512 0.23159 0.24200 Eigenvalues --- 0.24353 0.25059 0.29614 0.30379 0.32880 Eigenvalues --- 0.33458 0.35007 0.35126 0.35137 0.35182 Eigenvalues --- 0.35196 0.35229 0.35272 0.35638 0.36027 Eigenvalues --- 0.36906 0.37741 0.39053 0.39266 0.40600 Eigenvalues --- 0.40970 0.41466 0.44024 0.46097 0.48251 Eigenvalues --- 0.48900 0.49387 0.50388 0.51276 0.70691 Eigenvalues --- 0.854711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.98934368D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.86541 -0.90469 0.03928 Iteration 1 RMS(Cart)= 0.00049255 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70109 -0.00000 0.00000 -0.00000 -0.00000 2.70109 R2 2.73122 0.00000 0.00000 0.00000 0.00001 2.73123 R3 2.63935 0.00000 -0.00001 0.00002 0.00001 2.63936 R4 2.58448 -0.00001 -0.00001 -0.00001 -0.00002 2.58447 R5 2.05471 0.00000 -0.00000 0.00000 0.00000 2.05471 R6 2.68562 -0.00000 -0.00001 0.00001 -0.00000 2.68561 R7 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05247 R8 2.59351 0.00000 -0.00001 0.00001 0.00000 2.59352 R9 2.05350 -0.00000 0.00000 -0.00000 -0.00000 2.05349 R10 2.70960 0.00000 0.00003 -0.00001 0.00002 2.70962 R11 2.04545 -0.00001 -0.00003 0.00000 -0.00002 2.04543 R12 2.70042 0.00002 0.00005 0.00001 0.00006 2.70048 R13 2.69895 0.00001 0.00003 -0.00002 0.00001 2.69896 R14 2.79709 0.00001 0.00006 -0.00005 0.00000 2.79709 R15 2.73060 0.00000 0.00001 -0.00001 -0.00000 2.73059 R16 2.70471 0.00001 0.00002 0.00000 0.00002 2.70473 R17 2.64007 -0.00001 -0.00003 -0.00000 -0.00003 2.64004 R18 2.70019 0.00000 0.00000 0.00000 0.00001 2.70020 R19 2.05686 0.00000 -0.00000 0.00000 0.00000 2.05686 R20 2.58571 -0.00001 -0.00001 0.00000 -0.00001 2.58570 R21 2.05478 0.00000 0.00000 0.00000 0.00000 2.05479 R22 2.68541 0.00000 -0.00001 0.00002 0.00002 2.68543 R23 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 R24 2.59572 -0.00000 -0.00000 -0.00001 -0.00001 2.59571 R25 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R26 2.04099 -0.00000 -0.00002 0.00001 -0.00000 2.04099 R27 2.31019 0.00001 -0.00000 0.00001 0.00001 2.31020 R28 2.08875 -0.00001 -0.00005 0.00003 -0.00002 2.08873 A1 2.09807 0.00000 0.00004 -0.00001 0.00003 2.09810 A2 2.10206 -0.00001 -0.00006 0.00001 -0.00005 2.10201 A3 2.08302 0.00000 0.00002 0.00001 0.00003 2.08305 A4 2.11281 -0.00000 0.00001 -0.00001 -0.00000 2.11281 A5 2.06158 0.00000 -0.00004 0.00003 -0.00001 2.06158 A6 2.10876 -0.00000 0.00003 -0.00002 0.00001 2.10877 A7 2.08248 0.00000 -0.00002 0.00001 -0.00001 2.08247 A8 2.10698 0.00000 0.00003 -0.00002 0.00001 2.10699 A9 2.09366 -0.00000 -0.00001 0.00001 -0.00000 2.09365 A10 2.11675 0.00000 0.00001 0.00001 0.00002 2.11677 A11 2.08389 -0.00000 0.00000 -0.00002 -0.00002 2.08387 A12 2.08250 0.00000 -0.00001 0.00001 0.00000 2.08250 A13 2.12357 -0.00000 0.00003 -0.00003 -0.00000 2.12357 A14 2.05904 0.00000 -0.00009 0.00007 -0.00002 2.05902 A15 2.10031 0.00000 0.00006 -0.00003 0.00003 2.10034 A16 2.03215 -0.00000 -0.00006 0.00003 -0.00002 2.03213 A17 2.08224 -0.00000 -0.00002 -0.00002 -0.00003 2.08221 A18 2.16854 0.00000 0.00007 -0.00002 0.00006 2.16859 A19 2.09968 -0.00001 -0.00001 0.00001 -0.00000 2.09967 A20 2.06351 -0.00001 0.00003 -0.00003 0.00001 2.06352 A21 2.11909 0.00002 -0.00001 0.00001 0.00001 2.11909 A22 2.07902 0.00000 0.00001 0.00002 0.00003 2.07905 A23 2.16057 0.00000 0.00006 -0.00006 -0.00001 2.16057 A24 2.04349 -0.00001 -0.00007 0.00004 -0.00002 2.04346 A25 2.08676 0.00000 0.00000 -0.00001 -0.00001 2.08675 A26 2.09487 0.00000 0.00004 -0.00002 0.00002 2.09489 A27 2.10155 -0.00001 -0.00004 0.00003 -0.00001 2.10154 A28 2.13478 0.00000 0.00001 0.00000 0.00001 2.13479 A29 2.07373 -0.00000 -0.00000 -0.00002 -0.00002 2.07371 A30 2.07465 -0.00000 -0.00000 0.00001 0.00001 2.07466 A31 2.10924 -0.00000 0.00001 -0.00002 -0.00001 2.10923 A32 2.06364 0.00000 -0.00000 0.00001 0.00000 2.06364 A33 2.11031 -0.00000 -0.00001 0.00001 0.00000 2.11031 A34 2.08525 -0.00000 -0.00003 0.00003 -0.00000 2.08525 A35 2.10425 0.00000 0.00001 -0.00001 0.00000 2.10425 A36 2.09369 -0.00000 0.00002 -0.00002 -0.00000 2.09369 A37 2.12037 0.00000 0.00002 -0.00002 0.00000 2.12038 A38 2.08178 -0.00000 -0.00000 -0.00001 -0.00001 2.08177 A39 2.08103 0.00000 -0.00002 0.00002 0.00001 2.08103 A40 2.11315 0.00000 0.00003 -0.00002 0.00001 2.11316 A41 2.06831 -0.00000 -0.00001 -0.00001 -0.00002 2.06829 A42 2.10166 0.00000 -0.00003 0.00003 0.00001 2.10167 A43 2.22270 0.00003 0.00006 0.00003 0.00009 2.22279 A44 2.00120 -0.00002 0.00005 -0.00009 -0.00004 2.00115 A45 2.05900 -0.00001 -0.00011 0.00006 -0.00005 2.05895 D1 -0.01364 0.00000 0.00012 -0.00002 0.00011 -0.01353 D2 3.13580 0.00000 0.00010 -0.00002 0.00008 3.13587 D3 3.11997 0.00001 0.00016 0.00007 0.00023 3.12020 D4 -0.01378 0.00001 0.00014 0.00006 0.00020 -0.01358 D5 0.03322 -0.00000 -0.00028 -0.00002 -0.00029 0.03292 D6 -3.13203 -0.00001 -0.00019 -0.00004 -0.00024 -3.13227 D7 -3.10048 -0.00001 -0.00032 -0.00010 -0.00042 -3.10090 D8 0.01746 -0.00001 -0.00023 -0.00013 -0.00036 0.01710 D9 -3.12095 -0.00001 -0.00008 -0.00009 -0.00016 -3.12111 D10 0.01219 -0.00000 -0.00001 -0.00008 -0.00009 0.01210 D11 0.01273 -0.00001 -0.00004 -0.00000 -0.00004 0.01269 D12 -3.13732 0.00000 0.00003 0.00000 0.00003 -3.13728 D13 -0.01010 0.00000 0.00007 0.00005 0.00011 -0.00999 D14 -3.13924 0.00000 0.00001 0.00002 0.00003 -3.13920 D15 3.12344 0.00000 0.00009 0.00005 0.00014 3.12359 D16 -0.00569 0.00000 0.00004 0.00002 0.00007 -0.00563 D17 0.01306 -0.00000 -0.00010 -0.00004 -0.00014 0.01292 D18 -3.11798 -0.00000 -0.00015 -0.00009 -0.00024 -3.11822 D19 -3.14090 -0.00000 -0.00004 -0.00001 -0.00006 -3.14096 D20 0.01125 -0.00000 -0.00010 -0.00006 -0.00016 0.01109 D21 0.00837 -0.00000 -0.00007 0.00001 -0.00007 0.00830 D22 -3.10889 0.00000 -0.00019 -0.00003 -0.00022 -3.10911 D23 3.13942 -0.00000 -0.00002 0.00005 0.00003 3.13945 D24 0.02216 0.00000 -0.00013 0.00001 -0.00012 0.02204 D25 -0.03084 0.00000 0.00025 0.00002 0.00028 -0.03056 D26 3.13571 0.00001 0.00017 0.00005 0.00022 3.13593 D27 3.08585 0.00000 0.00037 0.00006 0.00044 3.08628 D28 -0.03079 0.00001 0.00028 0.00009 0.00038 -0.03041 D29 -0.04396 0.00004 0.00036 0.00019 0.00056 -0.04341 D30 3.05249 -0.00003 0.00078 -0.00001 0.00077 3.05325 D31 3.07200 0.00003 0.00045 0.00016 0.00062 3.07262 D32 -0.11473 -0.00003 0.00087 -0.00004 0.00083 -0.11390 D33 0.04054 -0.00003 -0.00023 -0.00013 -0.00036 0.04017 D34 -3.11688 -0.00003 -0.00026 -0.00013 -0.00038 -3.11726 D35 -3.05445 0.00003 -0.00066 0.00008 -0.00058 -3.05503 D36 0.07132 0.00004 -0.00068 0.00008 -0.00060 0.07072 D37 2.93215 0.00025 0.00000 0.00000 0.00000 2.93215 D38 -0.23620 0.00003 0.00008 0.00001 0.00009 -0.23611 D39 -0.25511 0.00019 0.00042 -0.00020 0.00021 -0.25490 D40 2.85972 -0.00004 0.00050 -0.00020 0.00030 2.86002 D41 -0.01065 0.00001 -0.00004 -0.00000 -0.00004 -0.01069 D42 3.12744 0.00001 -0.00012 0.00007 -0.00005 3.12738 D43 -3.13748 0.00001 -0.00001 -0.00000 -0.00001 -3.13749 D44 0.00061 0.00000 -0.00010 0.00007 -0.00003 0.00058 D45 -3.12723 -0.00001 0.00008 -0.00001 0.00007 -3.12716 D46 0.02602 -0.00000 0.00011 0.00004 0.00015 0.02617 D47 -0.00116 -0.00000 0.00005 -0.00001 0.00005 -0.00111 D48 -3.13109 0.00000 0.00009 0.00004 0.00013 -3.13096 D49 -0.01616 0.00001 0.00017 0.00007 0.00024 -0.01592 D50 3.13389 -0.00000 0.00010 0.00006 0.00017 3.13405 D51 3.12895 0.00002 0.00026 -0.00000 0.00026 3.12920 D52 -0.00419 0.00000 0.00019 -0.00001 0.00018 -0.00401 D53 0.00079 -0.00000 0.00008 -0.00008 -0.00000 0.00079 D54 -3.14105 0.00000 0.00007 -0.00004 0.00003 -3.14102 D55 3.13885 -0.00001 -0.00001 -0.00001 -0.00002 3.13883 D56 -0.00299 -0.00000 -0.00001 0.00003 0.00001 -0.00298 D57 -0.00164 -0.00000 -0.00000 0.00002 0.00001 -0.00162 D58 3.14006 0.00000 -0.00001 0.00001 0.00001 3.14006 D59 3.14021 -0.00000 0.00000 -0.00002 -0.00002 3.14019 D60 -0.00128 -0.00000 -0.00000 -0.00002 -0.00002 -0.00131 D61 0.00109 0.00000 -0.00005 0.00005 0.00000 0.00110 D62 3.14004 0.00000 0.00005 -0.00003 0.00002 3.14007 D63 -3.14060 0.00000 -0.00004 0.00005 0.00001 -3.14059 D64 -0.00165 -0.00000 0.00005 -0.00002 0.00003 -0.00162 D65 0.00034 -0.00000 0.00002 -0.00006 -0.00004 0.00031 D66 3.13006 -0.00000 -0.00001 -0.00011 -0.00012 3.12994 D67 -3.13861 0.00000 -0.00008 0.00002 -0.00005 -3.13866 D68 -0.00890 -0.00000 -0.00011 -0.00003 -0.00014 -0.00903 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002514 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-2.015082D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007071 0.052444 -0.013191 2 6 0 -0.003005 0.090118 1.415662 3 6 0 1.170543 0.121414 2.117264 4 6 0 2.403926 0.103918 1.411452 5 6 0 2.439700 0.071400 0.039874 6 6 0 1.239467 0.063702 -0.744573 7 6 0 1.212444 0.037098 -2.173101 8 6 0 -0.031604 -0.053681 -2.868764 9 6 0 -1.261748 -0.067440 -2.110814 10 6 0 -1.212668 -0.005001 -0.716027 11 1 0 -2.146357 -0.008937 -0.156630 12 6 0 -2.517980 -0.140149 -2.787797 13 6 0 -2.576671 -0.198406 -4.153589 14 6 0 -1.371535 -0.184310 -4.906501 15 6 0 -0.143880 -0.114622 -4.294331 16 1 0 0.761583 -0.115828 -4.883084 17 1 0 -1.421868 -0.232165 -5.991146 18 1 0 -3.534331 -0.255013 -4.663493 19 1 0 -3.425458 -0.148143 -2.188846 20 6 0 2.495455 0.164248 -2.900139 21 8 0 2.697478 -0.036783 -4.088958 22 1 0 3.345300 0.503119 -2.279950 23 1 0 3.408020 0.028322 -0.441867 24 1 0 3.337150 0.106624 1.968158 25 1 0 1.167336 0.147741 3.203063 26 1 0 -0.960340 0.085747 1.931145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429356 0.000000 3 C 2.435235 1.367640 0.000000 4 C 2.800922 2.406975 1.421165 0.000000 5 C 2.447420 2.803561 2.434915 1.372429 0.000000 6 C 1.445304 2.492198 2.863248 2.450719 1.433867 7 C 2.480456 3.789373 4.291398 3.777978 2.530730 8 C 2.857650 4.286934 5.131890 4.927159 3.818791 9 C 2.447163 3.747705 4.881429 5.086540 4.283159 10 C 1.396690 2.452841 3.704486 4.197355 3.730552 11 H 2.144967 2.660051 4.023606 4.814218 4.590968 12 C 3.747024 4.903793 6.142738 6.474443 5.711310 13 C 4.879412 6.141951 7.312147 7.474452 6.543845 14 C 5.085498 6.474405 7.475887 7.365711 6.249601 15 C 4.286582 5.715399 6.549196 6.252602 5.049239 16 H 4.933052 6.348324 7.016296 6.508975 5.204483 17 H 6.149682 7.548367 8.520089 8.339550 7.167779 18 H 5.844775 7.038857 8.261731 8.502746 7.610338 19 H 4.056979 4.976187 6.303846 6.856194 6.278174 20 C 3.822251 4.987378 5.189562 4.312984 2.942007 21 O 4.892282 6.132663 6.393258 5.510034 4.138285 22 H 4.071817 5.003925 4.920442 3.830403 2.527464 23 H 3.441975 3.884498 3.400606 2.109196 1.082392 24 H 3.887479 3.385581 2.171781 1.086662 2.127190 25 H 3.425289 2.137246 1.086123 2.177372 3.410352 26 H 2.165704 1.087304 2.139293 3.404218 3.890679 6 7 8 9 10 6 C 0.000000 7 C 1.429032 0.000000 8 C 2.478223 1.428231 0.000000 9 C 2.853049 2.477182 1.444968 0.000000 10 C 2.453264 2.829489 2.455924 1.397047 0.000000 11 H 3.437260 3.917884 3.439455 2.145878 1.088446 12 C 4.281907 3.784881 2.489196 1.428884 2.452414 13 C 5.123768 4.281960 2.854660 2.432921 3.703342 14 C 4.919399 3.767949 2.442304 2.800281 4.197316 15 C 3.813952 2.522349 1.431279 2.453487 3.736119 16 H 4.169878 2.751485 2.165755 3.432447 4.612409 17 H 5.890396 4.646457 3.422566 3.887125 5.284151 18 H 6.184550 5.368356 3.940898 3.422862 4.586405 19 H 4.887978 4.641626 3.462579 2.166620 2.661978 20 C 2.496814 1.480158 2.536632 3.846204 4.306875 21 O 3.649768 2.425137 2.989489 4.425998 5.164002 22 H 2.642915 2.185788 3.472781 4.645324 4.845525 23 H 2.189864 2.796033 4.210411 4.959968 4.628934 24 H 3.429435 4.655023 5.896610 6.149648 5.283763 25 H 3.949189 5.377492 6.192343 5.846712 4.587703 26 H 3.463972 4.644157 4.890922 4.056075 2.660718 11 12 13 14 15 11 H 0.000000 12 C 2.660518 0.000000 13 C 4.024519 1.368294 0.000000 14 C 4.815846 2.409397 1.421066 0.000000 15 C 4.598005 2.811877 2.438299 1.373588 0.000000 16 H 5.550397 3.891832 3.418029 2.134345 1.080044 17 H 5.883561 3.386942 2.170558 1.086866 2.127499 18 H 4.722165 2.136446 1.086425 2.177553 3.413378 19 H 2.405282 1.087346 2.140836 3.406692 3.899095 20 C 5.394743 5.023923 5.237281 4.370422 2.997937 21 O 6.239127 5.376309 5.277020 4.152951 2.849833 22 H 5.910074 5.920283 6.250792 5.442413 4.075992 23 H 5.561820 6.375676 7.045907 6.543875 5.241936 24 H 5.881914 7.547353 8.517165 8.337702 7.168353 25 H 4.721509 7.039519 8.261824 8.504184 7.615710 26 H 2.402999 4.974503 6.302163 6.855320 6.281982 16 17 18 19 20 16 H 0.000000 17 H 2.451284 0.000000 18 H 4.303774 2.495131 0.000000 19 H 4.979084 4.298710 2.479345 0.000000 20 C 2.648929 5.005685 6.296309 5.971661 0.000000 21 O 2.093937 4.541531 6.262040 6.411955 1.222504 22 H 3.719542 6.086009 7.320202 6.802617 1.105308 23 H 5.171925 7.361397 8.130107 7.055458 2.625710 24 H 7.322742 9.279738 9.556507 7.942194 4.940859 25 H 8.100610 9.559382 9.173363 7.089005 6.246059 26 H 7.031313 7.942088 7.087369 4.806853 5.940537 21 22 23 24 25 21 O 0.000000 22 H 1.995916 0.000000 23 H 3.716232 1.899451 0.000000 24 H 6.092487 4.266579 2.412338 0.000000 25 H 7.453117 5.910435 4.280238 2.496952 0.000000 26 H 7.045302 6.037056 4.971624 4.297699 2.479642 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9706124 0.4419001 0.3038506 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3847357239 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000001 0.000057 -0.000011 Rot= 1.000000 0.000024 0.000001 0.000037 Ang= 0.01 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) = -652.845683488 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000525 0.000000747 0.000001502 2 6 -0.000001314 -0.000001270 -0.000002094 3 6 0.000002795 0.000000902 -0.000000084 4 6 -0.000001433 0.000000432 0.000000933 5 6 -0.000001797 -0.000000160 0.000000765 6 6 -0.000015142 0.000186535 -0.000000062 7 6 0.000002424 -0.000152064 -0.000025492 8 6 -0.000000955 -0.000001402 0.000002128 9 6 0.000000269 0.000000766 0.000001628 10 6 0.000001161 -0.000000261 -0.000001528 11 1 0.000000372 -0.000000744 0.000000480 12 6 -0.000000237 -0.000000600 -0.000000216 13 6 -0.000000746 -0.000000908 0.000001056 14 6 0.000000557 0.000000771 0.000001487 15 6 -0.000001565 -0.000000481 -0.000003422 16 1 0.000000604 0.000000613 0.000001339 17 1 -0.000001164 -0.000000230 -0.000000026 18 1 -0.000000059 -0.000000065 -0.000000388 19 1 0.000000030 -0.000000621 -0.000000096 20 6 0.000065898 -0.000263240 0.000075478 21 8 -0.000048642 0.000231483 -0.000050814 22 1 -0.000002201 0.000000639 -0.000004059 23 1 -0.000000285 -0.000000608 0.000001003 24 1 0.000000408 0.000000568 0.000000109 25 1 0.000000981 -0.000000766 0.000000045 26 1 0.000000566 -0.000000037 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263240 RMS 0.000050226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254538 RMS 0.000028299 Search for a local minimum. Step number 5 out of a maximum of 151 on scan point 29 out of 61 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= -2.07D-08 DEPred=-2.02D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.16D-03 DXMaxT set to 6.41D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00584 0.01343 0.01582 0.01678 0.01773 Eigenvalues --- 0.01859 0.01911 0.01948 0.02010 0.02059 Eigenvalues --- 0.02091 0.02126 0.02150 0.02175 0.02214 Eigenvalues --- 0.02221 0.02276 0.02418 0.02496 0.02574 Eigenvalues --- 0.02779 0.04503 0.13768 0.13977 0.14734 Eigenvalues --- 0.15072 0.15517 0.15856 0.15933 0.15998 Eigenvalues --- 0.16022 0.16135 0.19213 0.21096 0.21402 Eigenvalues --- 0.21742 0.22159 0.22496 0.23124 0.24192 Eigenvalues --- 0.24314 0.25044 0.29499 0.30327 0.32773 Eigenvalues --- 0.33449 0.35006 0.35126 0.35137 0.35184 Eigenvalues --- 0.35196 0.35229 0.35272 0.35637 0.36034 Eigenvalues --- 0.36905 0.37775 0.39058 0.39272 0.40596 Eigenvalues --- 0.40957 0.41478 0.44024 0.46092 0.47932 Eigenvalues --- 0.48902 0.49389 0.50350 0.50922 0.71111 Eigenvalues --- 0.853161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.48601964D-10. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.00628 -0.00628 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70109 -0.00000 -0.00000 -0.00000 -0.00000 2.70109 R2 2.73123 0.00000 0.00000 0.00000 0.00000 2.73123 R3 2.63936 -0.00000 0.00000 -0.00000 0.00000 2.63936 R4 2.58447 0.00000 -0.00000 0.00000 0.00000 2.58447 R5 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 R6 2.68561 -0.00000 -0.00000 -0.00001 -0.00001 2.68561 R7 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R8 2.59352 0.00000 0.00000 0.00000 0.00000 2.59352 R9 2.05349 0.00000 -0.00000 0.00000 0.00000 2.05349 R10 2.70962 0.00000 0.00000 -0.00000 -0.00000 2.70961 R11 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R12 2.70048 0.00001 0.00000 0.00001 0.00001 2.70049 R13 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 R14 2.79709 0.00000 0.00000 -0.00000 -0.00000 2.79709 R15 2.73059 -0.00000 -0.00000 -0.00000 -0.00000 2.73059 R16 2.70473 0.00000 0.00000 0.00001 0.00001 2.70473 R17 2.64004 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R18 2.70020 0.00000 0.00000 0.00000 0.00000 2.70020 R19 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R20 2.58570 -0.00000 -0.00000 -0.00000 -0.00000 2.58570 R21 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R22 2.68543 -0.00000 0.00000 0.00000 0.00000 2.68543 R23 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R24 2.59571 -0.00000 -0.00000 -0.00000 -0.00000 2.59570 R25 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R26 2.04099 0.00000 -0.00000 -0.00000 -0.00000 2.04099 R27 2.31020 0.00000 0.00000 0.00000 0.00000 2.31020 R28 2.08873 -0.00000 -0.00000 -0.00001 -0.00001 2.08872 A1 2.09810 0.00000 0.00000 0.00000 0.00001 2.09810 A2 2.10201 -0.00000 -0.00000 -0.00001 -0.00001 2.10200 A3 2.08305 0.00000 0.00000 0.00000 0.00000 2.08306 A4 2.11281 0.00000 -0.00000 0.00000 0.00000 2.11281 A5 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 A6 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A7 2.08247 -0.00000 -0.00000 -0.00000 -0.00000 2.08247 A8 2.10699 0.00000 0.00000 0.00001 0.00001 2.10700 A9 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A10 2.11677 0.00000 0.00000 0.00000 0.00000 2.11677 A11 2.08387 -0.00000 -0.00000 -0.00000 -0.00000 2.08387 A12 2.08250 0.00000 0.00000 -0.00000 -0.00000 2.08250 A13 2.12357 0.00000 -0.00000 0.00000 0.00000 2.12358 A14 2.05902 -0.00000 -0.00000 -0.00001 -0.00001 2.05901 A15 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A16 2.03213 -0.00000 -0.00000 -0.00001 -0.00001 2.03212 A17 2.08221 -0.00000 -0.00000 -0.00001 -0.00001 2.08220 A18 2.16859 0.00000 0.00000 0.00002 0.00002 2.16861 A19 2.09967 -0.00000 -0.00000 0.00000 0.00000 2.09967 A20 2.06352 0.00000 0.00000 -0.00000 -0.00000 2.06351 A21 2.11909 -0.00000 0.00000 0.00000 0.00000 2.11910 A22 2.07905 0.00000 0.00000 0.00000 0.00000 2.07905 A23 2.16057 -0.00000 -0.00000 -0.00000 -0.00000 2.16056 A24 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 A25 2.08675 -0.00000 -0.00000 -0.00000 -0.00000 2.08675 A26 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A27 2.10154 0.00000 -0.00000 0.00000 0.00000 2.10155 A28 2.13479 0.00000 0.00000 0.00000 0.00000 2.13479 A29 2.07371 -0.00000 -0.00000 -0.00001 -0.00001 2.07370 A30 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A31 2.10923 0.00000 -0.00000 0.00000 0.00000 2.10923 A32 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 A33 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A34 2.08525 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A35 2.10425 0.00000 0.00000 0.00001 0.00001 2.10426 A36 2.09369 -0.00000 -0.00000 -0.00001 -0.00001 2.09368 A37 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A38 2.08177 -0.00000 -0.00000 -0.00001 -0.00001 2.08177 A39 2.08103 0.00000 0.00000 0.00000 0.00000 2.08104 A40 2.11316 0.00000 0.00000 -0.00000 -0.00000 2.11316 A41 2.06829 -0.00000 -0.00000 -0.00001 -0.00001 2.06828 A42 2.10167 0.00000 0.00000 0.00001 0.00001 2.10168 A43 2.22279 -0.00000 0.00000 -0.00000 -0.00000 2.22279 A44 2.00115 0.00000 -0.00000 0.00001 0.00001 2.00117 A45 2.05895 -0.00000 -0.00000 -0.00001 -0.00001 2.05894 D1 -0.01353 0.00000 0.00000 0.00001 0.00001 -0.01352 D2 3.13587 -0.00000 0.00000 0.00001 0.00001 3.13588 D3 3.12020 0.00001 0.00000 -0.00002 -0.00001 3.12019 D4 -0.01358 0.00000 0.00000 -0.00002 -0.00002 -0.01360 D5 0.03292 -0.00000 -0.00000 0.00000 -0.00000 0.03292 D6 -3.13227 -0.00001 -0.00000 -0.00002 -0.00003 -3.13230 D7 -3.10090 -0.00001 -0.00000 0.00003 0.00002 -3.10087 D8 0.01710 -0.00001 -0.00000 0.00000 -0.00000 0.01710 D9 -3.12111 -0.00001 -0.00000 0.00002 0.00002 -3.12109 D10 0.01210 -0.00000 -0.00000 0.00001 0.00001 0.01211 D11 0.01269 -0.00001 -0.00000 -0.00001 -0.00001 0.01268 D12 -3.13728 0.00000 0.00000 -0.00002 -0.00002 -3.13730 D13 -0.00999 0.00000 0.00000 -0.00001 -0.00001 -0.01000 D14 -3.13920 -0.00000 0.00000 0.00001 0.00001 -3.13919 D15 3.12359 0.00000 0.00000 -0.00001 -0.00000 3.12358 D16 -0.00563 0.00000 0.00000 0.00001 0.00002 -0.00561 D17 0.01292 -0.00000 -0.00000 -0.00000 -0.00000 0.01292 D18 -3.11822 -0.00000 -0.00000 0.00001 0.00001 -3.11821 D19 -3.14096 -0.00000 -0.00000 -0.00002 -0.00002 -3.14098 D20 0.01109 0.00000 -0.00000 -0.00001 -0.00001 0.01108 D21 0.00830 0.00000 -0.00000 0.00001 0.00001 0.00831 D22 -3.10911 0.00000 -0.00000 0.00003 0.00003 -3.10908 D23 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D24 0.02204 0.00000 -0.00000 0.00001 0.00001 0.02205 D25 -0.03056 0.00000 0.00000 -0.00001 -0.00001 -0.03057 D26 3.13593 0.00001 0.00000 0.00001 0.00002 3.13595 D27 3.08628 -0.00000 0.00000 -0.00003 -0.00002 3.08626 D28 -0.03041 0.00000 0.00000 0.00000 0.00000 -0.03041 D29 -0.04341 0.00003 0.00000 0.00000 0.00001 -0.04340 D30 3.05325 -0.00004 0.00000 0.00002 0.00002 3.05328 D31 3.07262 0.00002 0.00000 -0.00002 -0.00002 3.07260 D32 -0.11390 -0.00004 0.00001 -0.00001 -0.00000 -0.11391 D33 0.04017 -0.00003 -0.00000 -0.00000 -0.00001 0.04017 D34 -3.11726 -0.00003 -0.00000 -0.00002 -0.00002 -3.11728 D35 -3.05503 0.00004 -0.00000 -0.00002 -0.00002 -3.05505 D36 0.07072 0.00004 -0.00000 -0.00003 -0.00004 0.07068 D37 2.93215 0.00025 0.00000 0.00000 -0.00000 2.93215 D38 -0.23611 0.00003 0.00000 -0.00003 -0.00002 -0.23614 D39 -0.25490 0.00019 0.00000 0.00001 0.00002 -0.25488 D40 2.86002 -0.00003 0.00000 -0.00001 -0.00001 2.86001 D41 -0.01069 0.00001 -0.00000 -0.00000 -0.00000 -0.01069 D42 3.12738 0.00001 -0.00000 0.00001 0.00001 3.12739 D43 -3.13749 0.00001 -0.00000 0.00001 0.00001 -3.13748 D44 0.00058 0.00000 -0.00000 0.00002 0.00002 0.00060 D45 -3.12716 -0.00001 0.00000 0.00001 0.00001 -3.12715 D46 0.02617 -0.00000 0.00000 -0.00000 -0.00000 0.02617 D47 -0.00111 -0.00000 0.00000 -0.00001 -0.00001 -0.00112 D48 -3.13096 -0.00000 0.00000 -0.00002 -0.00002 -3.13098 D49 -0.01592 0.00001 0.00000 0.00001 0.00001 -0.01591 D50 3.13405 -0.00000 0.00000 0.00002 0.00002 3.13407 D51 3.12920 0.00001 0.00000 -0.00000 -0.00000 3.12920 D52 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00400 D53 0.00079 -0.00000 -0.00000 -0.00002 -0.00002 0.00077 D54 -3.14102 0.00000 0.00000 -0.00001 -0.00001 -3.14103 D55 3.13883 -0.00001 -0.00000 -0.00001 -0.00001 3.13882 D56 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D57 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D58 3.14006 0.00000 0.00000 0.00001 0.00001 3.14007 D59 3.14019 -0.00000 -0.00000 -0.00001 -0.00001 3.14019 D60 -0.00131 -0.00000 -0.00000 0.00000 0.00000 -0.00130 D61 0.00110 0.00000 0.00000 0.00001 0.00001 0.00111 D62 3.14007 0.00000 0.00000 0.00001 0.00001 3.14007 D63 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D64 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D65 0.00031 -0.00000 -0.00000 -0.00001 -0.00001 0.00030 D66 3.12994 -0.00000 -0.00000 0.00000 -0.00000 3.12994 D67 -3.13866 0.00000 -0.00000 -0.00000 -0.00000 -3.13867 D68 -0.00903 -0.00000 -0.00000 0.00001 0.00001 -0.00903 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-3.581547D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4294 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4453 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3967 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3676 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4212 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3724 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4339 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0824 -DE/DX = 0.0 ! ! R12 R(6,7) 1.429 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4282 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4802 -DE/DX = 0.0 ! ! R15 R(8,9) 1.445 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4313 -DE/DX = 0.0 ! ! R17 R(9,10) 1.397 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4289 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4211 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3736 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0869 -DE/DX = 0.0 ! ! R26 R(15,16) 1.08 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2225 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2122 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.4361 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.3502 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0553 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.1197 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8235 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.317 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.7218 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.9574 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2819 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3969 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.3185 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6718 -DE/DX = 0.0 ! ! A14 A(4,5,23) 117.9731 -DE/DX = 0.0 ! ! A15 A(6,5,23) 120.3405 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.4322 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.3016 -DE/DX = 0.0 ! ! A18 A(5,6,7) 124.2511 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.3024 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.2309 -DE/DX = 0.0 ! ! A21 A(8,7,20) 121.4152 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.1209 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.7914 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.0819 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5618 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.0283 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.4096 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3143 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8147 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8692 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8502 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.238 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.9118 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.4757 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.5648 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.9595 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.4886 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.2767 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2345 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0752 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.5045 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.4168 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.3564 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.6577 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.9692 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7751 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.6722 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 178.7745 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) -0.7782 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.8862 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.4659 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -177.6682 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.9796 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) -178.8263 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 0.6935 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.7271 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) -179.7531 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.5722 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.863 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 178.9684 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.3224 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.7402 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -178.6609 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.9635 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.6354 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.4757 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.1387 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8772 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 1.2628 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -1.751 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.6756 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 176.8311 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.7424 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -2.487 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) 174.9386 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 176.0481 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) -6.5262 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 2.3018 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) -178.606 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) -175.0404 -DE/DX = 0.0 ! ! D36 D(20,7,8,15) 4.0518 -DE/DX = 0.0 ! ! D37 D(6,7,20,21) 168.0 -DE/DX = 0.0003 ! ! D38 D(6,7,20,22) -13.5282 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) -14.6044 -DE/DX = 0.0002 ! ! D40 D(8,7,20,22) 163.8673 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -0.6125 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 179.1859 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) -179.7651 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) 0.0332 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.1729 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 1.4997 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -0.0636 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -179.3911 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.9123 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) 179.5681 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.2901 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) -0.2295 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.0451 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.9674 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.8418 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) -0.1707 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.0929 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9124 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.9199 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.0748 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0628 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.9125 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9425 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.0928 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0176 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 179.3322 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.8322 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.5176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00871297 RMS(Int)= 0.00575501 Iteration 2 RMS(Cart)= 0.00019013 RMS(Int)= 0.00575167 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00575167 Iteration 1 RMS(Cart)= 0.00370772 RMS(Int)= 0.00244781 Iteration 2 RMS(Cart)= 0.00157931 RMS(Int)= 0.00273057 Iteration 3 RMS(Cart)= 0.00067260 RMS(Int)= 0.00299482 Iteration 4 RMS(Cart)= 0.00028645 RMS(Int)= 0.00312641 Iteration 5 RMS(Cart)= 0.00012199 RMS(Int)= 0.00318540 Iteration 6 RMS(Cart)= 0.00005195 RMS(Int)= 0.00321101 Iteration 7 RMS(Cart)= 0.00002213 RMS(Int)= 0.00322201 Iteration 8 RMS(Cart)= 0.00000942 RMS(Int)= 0.00322671 Iteration 9 RMS(Cart)= 0.00000401 RMS(Int)= 0.00322872 Iteration 10 RMS(Cart)= 0.00000171 RMS(Int)= 0.00322957 Iteration 11 RMS(Cart)= 0.00000073 RMS(Int)= 0.00322993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006599 0.047944 -0.013084 2 6 0 -0.003170 0.094031 1.415539 3 6 0 1.170017 0.127443 2.117587 4 6 0 2.403668 0.103852 1.412534 5 6 0 2.440047 0.062731 0.041214 6 6 0 1.240289 0.051883 -0.744000 7 6 0 1.215332 0.013591 -2.172550 8 6 0 -0.029922 -0.066546 -2.867881 9 6 0 -1.260523 -0.073055 -2.110464 10 6 0 -1.211901 -0.008647 -0.715992 11 1 0 -2.145870 -0.006240 -0.157054 12 6 0 -2.516956 -0.138394 -2.787839 13 6 0 -2.575636 -0.195490 -4.153635 14 6 0 -1.370254 -0.187382 -4.906152 15 6 0 -0.142402 -0.125340 -4.293567 16 1 0 0.763173 -0.131889 -4.882115 17 1 0 -1.420536 -0.234131 -5.990848 18 1 0 -3.533462 -0.246182 -4.663852 19 1 0 -3.424646 -0.140924 -2.189162 20 6 0 2.497341 0.152403 -2.899227 21 8 0 2.681422 0.042682 -4.103074 22 1 0 3.343791 0.494750 -2.276317 23 1 0 3.408564 0.014429 -0.439633 24 1 0 3.336623 0.108354 1.969680 25 1 0 1.166289 0.160439 3.203204 26 1 0 -0.960793 0.095106 1.930505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429371 0.000000 3 C 2.435263 1.367609 0.000000 4 C 2.800875 2.406860 1.421109 0.000000 5 C 2.447293 2.803401 2.434848 1.372418 0.000000 6 C 1.445331 2.492303 2.863446 2.450875 1.433910 7 C 2.481449 3.790198 4.291886 3.777978 2.530433 8 C 2.857187 4.286512 5.131508 4.926799 3.818415 9 C 2.446624 3.747207 4.880998 5.086169 4.282800 10 C 1.396437 2.452550 3.704217 4.197097 3.730305 11 H 2.144795 2.659750 4.023304 4.813941 4.590719 12 C 3.746449 4.903216 6.142283 6.474130 5.711030 13 C 4.878870 6.141426 7.311801 7.474310 6.543738 14 C 5.084983 6.473940 7.475627 7.365671 6.249591 15 C 4.286141 5.715016 6.548988 6.252567 5.049232 16 H 4.932783 6.348131 7.016310 6.509179 5.204705 17 H 6.149183 7.547927 8.519884 8.339595 7.167845 18 H 5.844221 7.038303 8.261370 8.502618 7.610249 19 H 4.056357 4.975497 6.303256 6.855755 6.277792 20 C 3.822362 4.987301 5.189493 4.313052 2.942367 21 O 4.894232 6.137163 6.402199 5.522936 4.151360 22 H 4.067797 4.999252 4.915953 3.826781 2.524747 23 H 3.441861 3.884318 3.400476 2.109107 1.082393 24 H 3.887433 3.385482 2.171732 1.086663 2.127184 25 H 3.425321 2.137238 1.086125 2.177340 3.410305 26 H 2.165698 1.087305 2.139251 3.404111 3.890524 6 7 8 9 10 6 C 0.000000 7 C 1.429281 0.000000 8 C 2.477566 1.428483 0.000000 9 C 2.852524 2.478148 1.445026 0.000000 10 C 2.453096 2.830815 2.455820 1.396805 0.000000 11 H 3.437144 3.919221 3.439397 2.145720 1.088447 12 C 4.281398 3.785716 2.489359 1.428891 2.452050 13 C 5.123289 4.282505 2.854900 2.432912 3.702981 14 C 4.918912 3.768054 2.442467 2.800176 4.196959 15 C 3.813486 2.522193 1.431325 2.453338 3.735838 16 H 4.169582 2.750883 2.165735 3.432325 4.612232 17 H 5.889925 4.646350 3.422692 3.887021 5.283794 18 H 6.184075 5.368902 3.941139 3.422866 4.586029 19 H 4.887462 4.642579 3.462707 2.166617 2.661572 20 C 2.497057 1.480161 2.536923 3.846364 4.307078 21 O 3.655179 2.424292 2.981446 4.418464 5.160710 22 H 2.639858 2.184632 3.470870 4.642156 4.841730 23 H 2.189854 2.795223 4.210241 4.959809 4.628780 24 H 3.429557 4.654774 5.896287 6.149328 5.283521 25 H 3.949389 5.377982 6.191971 5.846281 4.587426 26 H 3.464044 4.645129 4.890517 4.055558 2.660407 11 12 13 14 15 11 H 0.000000 12 C 2.660112 0.000000 13 C 4.024074 1.368248 0.000000 14 C 4.815426 2.409269 1.421019 0.000000 15 C 4.597697 2.811742 2.438264 1.373583 0.000000 16 H 5.550182 3.891693 3.417948 2.134283 1.080044 17 H 5.883128 3.386823 2.170507 1.086867 2.127493 18 H 4.721675 2.136429 1.086426 2.177530 3.413357 19 H 2.404759 1.087346 2.140783 3.406570 3.898961 20 C 5.394821 5.023956 5.237333 4.370525 2.998260 21 O 6.235080 5.365237 5.262694 4.136900 2.835225 22 H 5.905814 5.916999 6.248229 5.440915 4.075211 23 H 5.561657 6.375674 7.046172 6.544282 5.242300 24 H 5.881655 7.547135 8.517166 8.337819 7.168437 25 H 4.721177 7.039047 8.261462 8.503922 7.615505 26 H 2.402620 4.973825 6.301502 6.854731 6.281515 16 17 18 19 20 16 H 0.000000 17 H 2.451189 0.000000 18 H 4.303693 2.495099 0.000000 19 H 4.978946 4.298600 2.479317 0.000000 20 C 2.649529 5.005725 6.296297 5.971613 0.000000 21 O 2.077754 4.523978 6.246815 6.401628 1.222772 22 H 3.720544 6.085049 7.317507 6.798780 1.105304 23 H 5.172539 7.361929 8.130417 7.055335 2.626590 24 H 7.323077 9.279972 9.556543 7.941842 4.940910 25 H 8.100638 9.559181 9.172980 7.088378 6.245913 26 H 7.031029 7.941511 7.086653 4.806031 5.940394 21 22 23 24 25 21 O 0.000000 22 H 1.995029 0.000000 23 H 3.735015 1.899556 0.000000 24 H 6.108351 4.263548 2.412216 0.000000 25 H 7.462653 5.905796 4.280114 2.496927 0.000000 26 H 7.047876 6.032123 4.971453 4.297614 2.479618 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9720313 0.4417331 0.3038845 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4935383607 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001033 -0.008761 -0.000776 Rot= 0.999997 -0.001411 -0.000281 -0.002025 Ang= -0.28 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) = -652.845372026 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219453 0.000173898 0.000094567 2 6 -0.000006921 0.000023315 0.000002987 3 6 -0.000014796 0.000019240 0.000037546 4 6 0.000011010 -0.000022957 -0.000007657 5 6 -0.000024564 -0.000216745 0.000037963 6 6 0.000322453 -0.001013464 0.000071306 7 6 0.000062297 -0.000645207 0.000603547 8 6 0.000109105 -0.000395345 -0.000338489 9 6 0.000045861 0.000036309 -0.000192418 10 6 -0.000102262 0.000101640 0.000054015 11 1 -0.000002460 -0.000052703 0.000008281 12 6 0.000027199 -0.000003620 0.000063519 13 6 -0.000019729 0.000087343 -0.000119754 14 6 -0.000194704 -0.000069082 0.000107547 15 6 -0.000051065 -0.000589482 -0.000133106 16 1 -0.000190544 0.000210561 0.000117241 17 1 0.000000052 -0.000001205 -0.000005748 18 1 -0.000014047 0.000006735 0.000007608 19 1 0.000005447 -0.000029887 0.000010429 20 6 -0.002473070 0.008930632 -0.001479476 21 8 0.001456264 -0.003443412 0.000576183 22 1 0.000856786 -0.003124529 0.000500560 23 1 -0.000022203 -0.000003788 -0.000014556 24 1 0.000002516 0.000014144 0.000002547 25 1 -0.000001335 0.000001522 -0.000001269 26 1 -0.000000745 0.000006085 -0.000003374 ------------------------------------------------------------------- Cartesian Forces: Max 0.008930632 RMS 0.001219890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003669659 RMS 0.000595258 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00584 0.01344 0.01583 0.01678 0.01773 Eigenvalues --- 0.01859 0.01911 0.01948 0.02010 0.02060 Eigenvalues --- 0.02091 0.02126 0.02150 0.02175 0.02214 Eigenvalues --- 0.02221 0.02276 0.02418 0.02496 0.02574 Eigenvalues --- 0.02779 0.04514 0.13766 0.13977 0.14734 Eigenvalues --- 0.15071 0.15517 0.15856 0.15933 0.15998 Eigenvalues --- 0.16022 0.16135 0.19208 0.21097 0.21400 Eigenvalues --- 0.21739 0.22155 0.22492 0.23123 0.24191 Eigenvalues --- 0.24309 0.25043 0.29497 0.30326 0.32774 Eigenvalues --- 0.33443 0.35006 0.35126 0.35137 0.35184 Eigenvalues --- 0.35196 0.35229 0.35272 0.35637 0.36034 Eigenvalues --- 0.36905 0.37774 0.39058 0.39272 0.40596 Eigenvalues --- 0.40956 0.41478 0.44025 0.46089 0.47931 Eigenvalues --- 0.48902 0.49389 0.50346 0.50919 0.71068 Eigenvalues --- 0.853161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.76371537D-04 EMin= 5.84328127D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01844667 RMS(Int)= 0.00081087 Iteration 2 RMS(Cart)= 0.00079103 RMS(Int)= 0.00014645 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00014645 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70112 0.00001 0.00000 0.00007 0.00007 2.70119 R2 2.73128 -0.00016 0.00000 0.00085 0.00085 2.73213 R3 2.63888 0.00005 0.00000 -0.00006 -0.00008 2.63881 R4 2.58441 -0.00001 0.00000 -0.00038 -0.00038 2.58403 R5 2.05471 -0.00000 0.00000 -0.00002 -0.00002 2.05469 R6 2.68551 0.00001 0.00000 -0.00045 -0.00046 2.68505 R7 2.05248 -0.00000 0.00000 -0.00004 -0.00004 2.05244 R8 2.59349 0.00002 0.00000 0.00005 0.00005 2.59355 R9 2.05349 0.00000 0.00000 0.00004 0.00004 2.05353 R10 2.70970 -0.00000 0.00000 0.00065 0.00065 2.71035 R11 2.04543 -0.00001 0.00000 -0.00068 -0.00068 2.04475 R12 2.70095 0.00010 0.00000 0.00262 0.00263 2.70358 R13 2.69944 0.00053 0.00000 0.00166 0.00167 2.70111 R14 2.79710 0.00028 0.00000 -0.00086 -0.00086 2.79624 R15 2.73070 0.00014 0.00000 -0.00043 -0.00042 2.73028 R16 2.70481 0.00012 0.00000 0.00008 0.00009 2.70490 R17 2.63958 0.00016 0.00000 -0.00008 -0.00010 2.63948 R18 2.70021 -0.00002 0.00000 -0.00019 -0.00019 2.70002 R19 2.05687 0.00001 0.00000 0.00001 0.00001 2.05688 R20 2.58561 -0.00005 0.00000 0.00007 0.00007 2.58568 R21 2.05479 0.00000 0.00000 -0.00002 -0.00002 2.05477 R22 2.68534 -0.00013 0.00000 -0.00056 -0.00056 2.68478 R23 2.05305 0.00001 0.00000 0.00001 0.00001 2.05305 R24 2.59570 0.00016 0.00000 0.00048 0.00048 2.59618 R25 2.05388 0.00001 0.00000 0.00006 0.00006 2.05394 R26 2.04099 -0.00022 0.00000 -0.00059 -0.00059 2.04040 R27 2.31070 -0.00004 0.00000 0.00057 0.00057 2.31127 R28 2.08872 -0.00003 0.00000 -0.00230 -0.00230 2.08642 A1 2.09819 0.00008 0.00000 0.00189 0.00190 2.10009 A2 2.10189 -0.00000 0.00000 -0.00278 -0.00278 2.09911 A3 2.08309 -0.00008 0.00000 0.00088 0.00088 2.08397 A4 2.11287 -0.00001 0.00000 0.00031 0.00031 2.11319 A5 2.06155 -0.00000 0.00000 -0.00064 -0.00064 2.06090 A6 2.10874 0.00001 0.00000 0.00033 0.00033 2.10907 A7 2.08242 -0.00005 0.00000 -0.00140 -0.00140 2.08102 A8 2.10702 0.00002 0.00000 0.00082 0.00082 2.10784 A9 2.09368 0.00003 0.00000 0.00059 0.00059 2.09427 A10 2.11676 -0.00001 0.00000 0.00090 0.00090 2.11765 A11 2.08387 0.00000 0.00000 -0.00000 -0.00001 2.08387 A12 2.08251 0.00001 0.00000 -0.00088 -0.00088 2.08163 A13 2.12376 0.00004 0.00000 0.00140 0.00140 2.12517 A14 2.05889 0.00000 0.00000 -0.00362 -0.00363 2.05526 A15 2.10026 -0.00004 0.00000 0.00229 0.00229 2.10255 A16 2.03188 -0.00006 0.00000 -0.00306 -0.00307 2.02881 A17 2.08324 0.00008 0.00000 -0.00182 -0.00180 2.08144 A18 2.16776 -0.00001 0.00000 0.00500 0.00497 2.17274 A19 2.09814 0.00014 0.00000 0.00028 0.00022 2.09835 A20 2.06355 -0.00106 0.00000 0.00087 0.00075 2.06430 A21 2.11919 0.00095 0.00000 0.00052 0.00040 2.11959 A22 2.08001 -0.00038 0.00000 0.00011 0.00013 2.08014 A23 2.15994 0.00066 0.00000 0.00137 0.00135 2.16130 A24 2.04315 -0.00028 0.00000 -0.00143 -0.00144 2.04170 A25 2.08682 0.00014 0.00000 -0.00027 -0.00027 2.08655 A26 2.09504 0.00016 0.00000 0.00135 0.00136 2.09639 A27 2.10132 -0.00030 0.00000 -0.00108 -0.00108 2.10024 A28 2.13463 0.00010 0.00000 0.00062 0.00060 2.13524 A29 2.07379 -0.00005 0.00000 -0.00047 -0.00046 2.07333 A30 2.07475 -0.00004 0.00000 -0.00016 -0.00016 2.07459 A31 2.10927 0.00006 0.00000 -0.00007 -0.00007 2.10920 A32 2.06363 -0.00004 0.00000 -0.00007 -0.00007 2.06356 A33 2.11029 -0.00002 0.00000 0.00014 0.00014 2.11043 A34 2.08518 -0.00010 0.00000 -0.00087 -0.00088 2.08430 A35 2.10429 0.00004 0.00000 0.00039 0.00039 2.10468 A36 2.09372 0.00006 0.00000 0.00049 0.00049 2.09420 A37 2.12039 0.00009 0.00000 0.00068 0.00068 2.12107 A38 2.08176 -0.00004 0.00000 -0.00010 -0.00010 2.08166 A39 2.08103 -0.00004 0.00000 -0.00058 -0.00058 2.08045 A40 2.11335 0.00008 0.00000 0.00035 0.00035 2.11370 A41 2.06820 -0.00004 0.00000 -0.00062 -0.00063 2.06757 A42 2.10157 -0.00003 0.00000 0.00033 0.00032 2.10190 A43 2.22097 0.00136 0.00000 0.00505 0.00405 2.22502 A44 1.99946 -0.00011 0.00000 0.00563 0.00463 2.00409 A45 2.05708 -0.00061 0.00000 -0.00244 -0.00344 2.05364 D1 -0.01284 -0.00003 0.00000 -0.00042 -0.00042 -0.01326 D2 3.13576 -0.00000 0.00000 -0.00034 -0.00034 3.13542 D3 3.12262 -0.00010 0.00000 -0.00194 -0.00195 3.12067 D4 -0.01196 -0.00008 0.00000 -0.00186 -0.00187 -0.01383 D5 0.03182 0.00006 0.00000 -0.00083 -0.00082 0.03100 D6 -3.13496 0.00011 0.00000 0.00396 0.00395 -3.13101 D7 -3.10371 0.00013 0.00000 0.00069 0.00071 -3.10300 D8 0.01270 0.00019 0.00000 0.00549 0.00548 0.01818 D9 -3.12624 0.00017 0.00000 0.00257 0.00258 -3.12366 D10 0.01124 -0.00001 0.00000 -0.00084 -0.00084 0.01040 D11 0.00928 0.00010 0.00000 0.00106 0.00107 0.01034 D12 -3.13643 -0.00008 0.00000 -0.00235 -0.00235 -3.13878 D13 -0.00984 -0.00002 0.00000 0.00061 0.00061 -0.00923 D14 -3.13949 0.00001 0.00000 0.00026 0.00026 -3.13922 D15 3.12455 -0.00005 0.00000 0.00052 0.00052 3.12507 D16 -0.00510 -0.00002 0.00000 0.00018 0.00017 -0.00492 D17 0.01237 0.00003 0.00000 0.00045 0.00045 0.01282 D18 -3.11835 0.00001 0.00000 -0.00112 -0.00112 -3.11947 D19 -3.14107 0.00001 0.00000 0.00079 0.00079 -3.14027 D20 0.01139 -0.00002 0.00000 -0.00077 -0.00077 0.01062 D21 0.00839 0.00000 0.00000 -0.00172 -0.00172 0.00667 D22 -3.10817 -0.00004 0.00000 -0.00493 -0.00493 -3.11310 D23 3.13912 0.00003 0.00000 -0.00015 -0.00015 3.13897 D24 0.02256 -0.00002 0.00000 -0.00336 -0.00336 0.01920 D25 -0.02983 -0.00005 0.00000 0.00189 0.00189 -0.02794 D26 3.13830 -0.00010 0.00000 -0.00304 -0.00305 3.13525 D27 3.08615 -0.00000 0.00000 0.00510 0.00510 3.09125 D28 -0.02891 -0.00006 0.00000 0.00017 0.00016 -0.02874 D29 -0.03115 -0.00042 0.00000 -0.00853 -0.00852 -0.03967 D30 3.03863 0.00011 0.00000 0.01738 0.01738 3.05601 D31 3.08317 -0.00036 0.00000 -0.00347 -0.00346 3.07971 D32 -0.13024 0.00017 0.00000 0.02243 0.02244 -0.10779 D33 0.02788 0.00036 0.00000 0.00514 0.00514 0.03302 D34 -3.12799 0.00039 0.00000 0.00926 0.00926 -3.11873 D35 -3.03957 -0.00011 0.00000 -0.02162 -0.02161 -3.06118 D36 0.08775 -0.00007 0.00000 -0.01750 -0.01749 0.07026 D37 3.03687 -0.00367 0.00000 0.00000 0.00000 3.03687 D38 -0.22244 0.00288 0.00000 0.08487 0.08489 -0.13755 D39 -0.17745 -0.00317 0.00000 0.02623 0.02623 -0.15122 D40 2.84643 0.00339 0.00000 0.11110 0.11111 2.95755 D41 -0.00618 -0.00007 0.00000 0.00138 0.00138 -0.00480 D42 3.13005 -0.00004 0.00000 0.00225 0.00225 3.13230 D43 -3.13444 -0.00011 0.00000 -0.00249 -0.00249 -3.13693 D44 0.00179 -0.00007 0.00000 -0.00162 -0.00162 0.00017 D45 -3.12953 0.00003 0.00000 -0.00360 -0.00360 -3.13313 D46 0.02465 -0.00010 0.00000 -0.00946 -0.00945 0.01520 D47 -0.00193 0.00006 0.00000 0.00045 0.00045 -0.00148 D48 -3.13094 -0.00007 0.00000 -0.00540 -0.00540 -3.13634 D49 -0.01256 -0.00016 0.00000 -0.00453 -0.00453 -0.01709 D50 3.13315 0.00002 0.00000 -0.00111 -0.00111 3.13204 D51 3.13441 -0.00019 0.00000 -0.00541 -0.00541 3.12900 D52 -0.00307 -0.00002 0.00000 -0.00199 -0.00199 -0.00505 D53 0.00006 0.00003 0.00000 0.00126 0.00126 0.00131 D54 -3.14091 -0.00000 0.00000 -0.00002 -0.00002 -3.14093 D55 3.13624 0.00007 0.00000 0.00214 0.00214 3.13838 D56 -0.00473 0.00004 0.00000 0.00087 0.00086 -0.00386 D57 -0.00180 0.00003 0.00000 0.00032 0.00032 -0.00148 D58 3.14038 0.00000 0.00000 -0.00031 -0.00031 3.14007 D59 3.13915 0.00006 0.00000 0.00163 0.00163 3.14078 D60 -0.00185 0.00003 0.00000 0.00100 0.00099 -0.00085 D61 0.00169 -0.00004 0.00000 -0.00153 -0.00153 0.00015 D62 3.14024 0.00000 0.00000 -0.00003 -0.00003 3.14021 D63 -3.14050 -0.00001 0.00000 -0.00090 -0.00090 -3.14140 D64 -0.00195 0.00003 0.00000 0.00060 0.00060 -0.00135 D65 0.00024 -0.00001 0.00000 0.00112 0.00112 0.00137 D66 3.12901 0.00013 0.00000 0.00709 0.00709 3.13609 D67 -3.13831 -0.00005 0.00000 -0.00038 -0.00038 -3.13869 D68 -0.00954 0.00008 0.00000 0.00559 0.00559 -0.00396 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.184288 0.001800 NO RMS Displacement 0.018454 0.001200 NO Predicted change in Energy=-2.949276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004446 0.052401 -0.015088 2 6 0 -0.004260 0.093217 1.413736 3 6 0 1.166910 0.126691 2.118750 4 6 0 2.401176 0.109196 1.415084 5 6 0 2.440385 0.074472 0.043638 6 6 0 1.243028 0.062291 -0.745839 7 6 0 1.215886 0.033994 -2.175977 8 6 0 -0.030424 -0.052550 -2.870461 9 6 0 -1.259942 -0.069258 -2.111872 10 6 0 -1.209921 -0.006631 -0.717419 11 1 0 -2.143257 -0.010880 -0.157425 12 6 0 -2.517377 -0.143814 -2.786218 13 6 0 -2.578759 -0.201815 -4.151894 14 6 0 -1.374758 -0.185681 -4.905933 15 6 0 -0.145935 -0.113214 -4.295873 16 1 0 0.758152 -0.107202 -4.886136 17 1 0 -1.426330 -0.233172 -5.990567 18 1 0 -3.537150 -0.259836 -4.660273 19 1 0 -3.423520 -0.153833 -2.185298 20 6 0 2.498337 0.156042 -2.903953 21 8 0 2.683254 0.052052 -4.108484 22 1 0 3.369842 0.397229 -2.270462 23 1 0 3.411527 0.035401 -0.431918 24 1 0 3.333526 0.114772 1.973268 25 1 0 1.161274 0.155428 3.204461 26 1 0 -0.963330 0.090119 1.925969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429407 0.000000 3 C 2.435336 1.367408 0.000000 4 C 2.799220 2.405490 1.420868 0.000000 5 C 2.445636 2.802465 2.435273 1.372445 0.000000 6 C 1.445782 2.494083 2.866324 2.452161 1.434255 7 C 2.481731 3.791873 4.296006 3.782365 2.535296 8 C 2.857420 4.286756 5.134001 4.929983 3.822697 9 C 2.446952 3.746071 4.881206 5.086753 4.284777 10 C 1.396397 2.450594 3.702831 4.195355 3.729682 11 H 2.144476 2.656067 4.019590 4.810309 4.588844 12 C 3.745996 4.900159 6.140510 6.473570 5.712718 13 C 4.879024 6.139326 7.311562 7.475809 6.547567 14 C 5.084762 6.472578 7.476886 7.368846 6.254699 15 C 4.286323 5.715096 6.551985 6.257178 5.055259 16 H 4.932964 6.349002 7.020699 6.515499 5.212062 17 H 6.148956 7.546689 8.521468 8.343302 7.173407 18 H 5.844248 7.035592 8.260312 8.503521 7.613769 19 H 4.054925 4.970455 6.298855 6.852665 6.277394 20 C 3.823637 4.990929 5.196259 4.320383 2.949289 21 O 4.896900 6.141608 6.409627 5.531061 4.159280 22 H 4.073259 5.005028 4.918464 3.821587 2.514582 23 H 3.441353 3.882961 3.398904 2.106578 1.082033 24 H 3.885809 3.384429 2.171528 1.086682 2.126687 25 H 3.425640 2.137530 1.086105 2.177468 3.410789 26 H 2.165314 1.087293 2.139258 3.403126 3.889562 6 7 8 9 10 6 C 0.000000 7 C 1.430675 0.000000 8 C 2.479695 1.429366 0.000000 9 C 2.854507 2.478810 1.444802 0.000000 10 C 2.454081 2.830827 2.455385 1.396755 0.000000 11 H 3.437806 3.919236 3.438949 2.145581 1.088452 12 C 4.283254 3.786986 2.490052 1.428791 2.451161 13 C 5.126111 4.284762 2.856285 2.432805 3.702355 14 C 4.921451 3.769928 2.442970 2.798842 4.195579 15 C 3.816119 2.523923 1.431371 2.452102 3.734804 16 H 4.172037 2.752166 2.165129 3.430843 4.611033 17 H 5.892363 4.647987 3.422899 3.885721 5.282447 18 H 6.186814 5.371166 3.942528 3.422915 4.585434 19 H 4.888294 4.643217 3.463064 2.166475 2.660143 20 C 2.498409 1.479704 2.537570 3.847443 4.307966 21 O 3.658106 2.426537 2.984575 4.421536 5.163292 22 H 2.638181 2.186411 3.481969 4.655928 4.852760 23 H 2.191269 2.804029 4.219153 4.965463 4.630449 24 H 3.430231 4.659094 5.899650 6.149975 5.281804 25 H 3.952243 5.382085 6.194197 5.846038 4.585844 26 H 3.465162 4.645222 4.888396 4.051856 2.656627 11 12 13 14 15 11 H 0.000000 12 C 2.658607 0.000000 13 C 4.022673 1.368284 0.000000 14 C 4.813468 2.408427 1.420723 0.000000 15 C 4.596359 2.811357 2.438690 1.373838 0.000000 16 H 5.548708 3.891026 3.418046 2.134446 1.079732 17 H 5.881236 3.386180 2.170206 1.086897 2.127390 18 H 4.720229 2.136699 1.086430 2.177565 3.413887 19 H 2.402453 1.087337 2.140893 3.405921 3.898556 20 C 5.395894 5.026048 5.240451 4.373279 3.000353 21 O 6.237791 5.369666 5.268313 4.142452 2.840201 22 H 5.918255 5.934482 6.267734 5.458637 4.089442 23 H 5.561755 6.381751 7.055354 6.555472 5.254310 24 H 5.877993 7.546698 8.518977 8.341560 7.173616 25 H 4.716975 7.036352 8.260231 8.504487 7.618134 26 H 2.396447 4.967343 6.295654 6.849834 6.278598 16 17 18 19 20 16 H 0.000000 17 H 2.451041 0.000000 18 H 4.303944 2.495186 0.000000 19 H 4.978261 4.298271 2.479849 0.000000 20 C 2.650772 5.008162 6.299581 5.973347 0.000000 21 O 2.082336 4.529048 6.252614 6.405758 1.223072 22 H 3.730566 6.102447 7.338220 6.816208 1.104085 23 H 5.186597 7.373980 8.139427 7.058897 2.638072 24 H 7.330297 9.284394 9.557741 7.938734 4.948387 25 H 8.104890 9.560086 9.170697 7.082759 6.253035 26 H 7.029026 7.936651 7.079944 4.797350 5.942695 21 22 23 24 25 21 O 0.000000 22 H 1.992204 0.000000 23 H 3.748039 1.874274 0.000000 24 H 6.116740 4.253275 2.407759 0.000000 25 H 7.470360 5.908555 4.278001 2.497232 0.000000 26 H 7.050791 6.039928 4.970110 4.297187 2.480473 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9706639 0.4415119 0.3036082 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2394657808 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000166 0.004445 -0.001551 Rot= 0.999999 -0.000361 -0.000122 -0.000927 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845667627 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003210 -0.000029748 -0.000007636 2 6 0.000004785 0.000021806 0.000017312 3 6 -0.000027180 -0.000005716 0.000002740 4 6 0.000010520 -0.000012892 -0.000004171 5 6 0.000018239 0.000027394 -0.000123547 6 6 -0.000006372 -0.000445987 -0.000032635 7 6 -0.000066715 0.000256603 0.000146859 8 6 0.000043700 0.000056836 -0.000034384 9 6 -0.000008149 0.000028042 0.000026085 10 6 -0.000027041 -0.000002721 0.000019616 11 1 -0.000003289 0.000005578 0.000000481 12 6 -0.000010015 -0.000021484 -0.000014771 13 6 -0.000006917 0.000008045 0.000035736 14 6 0.000057115 0.000001677 -0.000055895 15 6 0.000033877 -0.000015731 0.000066108 16 1 0.000044850 0.000006176 -0.000047269 17 1 0.000007612 -0.000009095 0.000004935 18 1 0.000005397 0.000001280 0.000006025 19 1 0.000001445 -0.000003028 0.000012470 20 6 -0.000125637 0.000626668 -0.000294215 21 8 -0.000076674 -0.000489553 0.000123066 22 1 0.000094987 -0.000094977 0.000311898 23 1 0.000052973 0.000074740 -0.000161885 24 1 -0.000003529 0.000005420 -0.000006498 25 1 -0.000013699 0.000005402 -0.000002001 26 1 0.000002928 0.000005264 0.000011577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626668 RMS 0.000126350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508488 RMS 0.000098948 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-04 DEPred=-2.95D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.0773D+00 4.5119D-01 Trust test= 1.00D+00 RLast= 1.50D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.01354 0.01588 0.01679 0.01772 Eigenvalues --- 0.01859 0.01911 0.01946 0.02014 0.02058 Eigenvalues --- 0.02087 0.02124 0.02150 0.02175 0.02213 Eigenvalues --- 0.02220 0.02277 0.02416 0.02495 0.02573 Eigenvalues --- 0.02778 0.04454 0.13781 0.13975 0.14736 Eigenvalues --- 0.15072 0.15530 0.15857 0.15933 0.15998 Eigenvalues --- 0.16022 0.16136 0.19213 0.21097 0.21406 Eigenvalues --- 0.21738 0.22162 0.22499 0.23130 0.24198 Eigenvalues --- 0.24348 0.25064 0.29496 0.30317 0.32797 Eigenvalues --- 0.33438 0.35006 0.35126 0.35137 0.35184 Eigenvalues --- 0.35196 0.35229 0.35272 0.35636 0.36037 Eigenvalues --- 0.36905 0.37759 0.39056 0.39268 0.40595 Eigenvalues --- 0.40956 0.41480 0.44019 0.46092 0.47992 Eigenvalues --- 0.48902 0.49391 0.50422 0.50954 0.71041 Eigenvalues --- 0.853131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.22789072D-06 EMin= 5.73368005D-03 Quartic linear search produced a step of 0.04056. Iteration 1 RMS(Cart)= 0.00440666 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70119 0.00001 0.00000 0.00004 0.00004 2.70123 R2 2.73213 -0.00007 0.00003 -0.00001 0.00002 2.73215 R3 2.63881 0.00007 -0.00000 0.00004 0.00003 2.63884 R4 2.58403 0.00004 -0.00002 -0.00002 -0.00004 2.58399 R5 2.05469 0.00000 -0.00000 0.00001 0.00001 2.05470 R6 2.68505 0.00010 -0.00002 0.00019 0.00017 2.68522 R7 2.05244 -0.00000 -0.00000 0.00000 -0.00000 2.05244 R8 2.59355 0.00001 0.00000 -0.00004 -0.00004 2.59350 R9 2.05353 -0.00001 0.00000 -0.00002 -0.00001 2.05352 R10 2.71035 -0.00017 0.00003 -0.00010 -0.00007 2.71028 R11 2.04475 0.00012 -0.00003 0.00014 0.00012 2.04486 R12 2.70358 -0.00039 0.00011 -0.00040 -0.00029 2.70329 R13 2.70111 -0.00020 0.00007 -0.00031 -0.00024 2.70087 R14 2.79624 -0.00016 -0.00004 -0.00017 -0.00020 2.79603 R15 2.73028 0.00003 -0.00002 0.00003 0.00002 2.73030 R16 2.70490 -0.00005 0.00000 -0.00006 -0.00005 2.70485 R17 2.63948 0.00010 -0.00000 0.00012 0.00011 2.63960 R18 2.70002 -0.00001 -0.00001 -0.00001 -0.00001 2.70001 R19 2.05688 0.00000 0.00000 0.00001 0.00001 2.05689 R20 2.58568 0.00003 0.00000 0.00000 0.00001 2.58569 R21 2.05477 0.00001 -0.00000 0.00001 0.00001 2.05478 R22 2.68478 0.00008 -0.00002 0.00016 0.00014 2.68492 R23 2.05305 -0.00001 0.00000 -0.00001 -0.00001 2.05304 R24 2.59618 -0.00003 0.00002 -0.00006 -0.00004 2.59614 R25 2.05394 -0.00000 0.00000 -0.00002 -0.00002 2.05392 R26 2.04040 0.00006 -0.00002 0.00013 0.00011 2.04051 R27 2.31127 -0.00009 0.00002 -0.00016 -0.00014 2.31113 R28 2.08642 0.00023 -0.00009 0.00053 0.00044 2.08686 A1 2.10009 -0.00009 0.00008 -0.00024 -0.00017 2.09992 A2 2.09911 0.00017 -0.00011 0.00035 0.00023 2.09934 A3 2.08397 -0.00008 0.00004 -0.00010 -0.00006 2.08391 A4 2.11319 -0.00004 0.00001 -0.00009 -0.00008 2.11311 A5 2.06090 0.00003 -0.00003 0.00021 0.00018 2.06108 A6 2.10907 0.00001 0.00001 -0.00011 -0.00010 2.10898 A7 2.08102 0.00004 -0.00006 0.00022 0.00017 2.08118 A8 2.10784 -0.00004 0.00003 -0.00019 -0.00015 2.10769 A9 2.09427 -0.00001 0.00002 -0.00003 -0.00000 2.09427 A10 2.11765 -0.00002 0.00004 -0.00004 -0.00001 2.11765 A11 2.08387 0.00002 -0.00000 -0.00007 -0.00007 2.08379 A12 2.08163 0.00001 -0.00004 0.00012 0.00009 2.08172 A13 2.12517 -0.00011 0.00006 -0.00029 -0.00023 2.12493 A14 2.05526 0.00018 -0.00015 0.00061 0.00046 2.05572 A15 2.10255 -0.00007 0.00009 -0.00028 -0.00019 2.10236 A16 2.02881 0.00022 -0.00012 0.00052 0.00039 2.02920 A17 2.08144 0.00009 -0.00007 0.00009 0.00002 2.08146 A18 2.17274 -0.00032 0.00020 -0.00057 -0.00037 2.17237 A19 2.09835 0.00012 0.00001 0.00024 0.00024 2.09860 A20 2.06430 -0.00025 0.00003 -0.00015 -0.00013 2.06418 A21 2.11959 0.00013 0.00002 0.00004 0.00004 2.11963 A22 2.08014 -0.00006 0.00001 -0.00010 -0.00010 2.08004 A23 2.16130 -0.00006 0.00005 -0.00023 -0.00018 2.16112 A24 2.04170 0.00012 -0.00006 0.00034 0.00029 2.04199 A25 2.08655 -0.00001 -0.00001 0.00003 0.00002 2.08657 A26 2.09639 -0.00007 0.00006 -0.00022 -0.00016 2.09623 A27 2.10024 0.00008 -0.00004 0.00019 0.00014 2.10038 A28 2.13524 -0.00007 0.00002 -0.00005 -0.00003 2.13521 A29 2.07333 0.00003 -0.00002 0.00004 0.00002 2.07335 A30 2.07459 0.00003 -0.00001 0.00002 0.00001 2.07461 A31 2.10920 -0.00002 -0.00000 -0.00007 -0.00007 2.10913 A32 2.06356 -0.00000 -0.00000 0.00002 0.00001 2.06357 A33 2.11043 0.00002 0.00001 0.00005 0.00005 2.11049 A34 2.08430 0.00004 -0.00004 0.00021 0.00018 2.08448 A35 2.10468 -0.00002 0.00002 -0.00011 -0.00010 2.10458 A36 2.09420 -0.00002 0.00002 -0.00010 -0.00008 2.09413 A37 2.12107 -0.00003 0.00003 -0.00013 -0.00010 2.12097 A38 2.08166 0.00002 -0.00000 0.00003 0.00002 2.08168 A39 2.08045 0.00001 -0.00002 0.00010 0.00008 2.08053 A40 2.11370 -0.00005 0.00001 -0.00015 -0.00013 2.11357 A41 2.06757 0.00004 -0.00003 0.00021 0.00019 2.06776 A42 2.10190 0.00001 0.00001 -0.00007 -0.00005 2.10184 A43 2.22502 -0.00008 0.00016 -0.00029 -0.00017 2.22485 A44 2.00409 -0.00016 0.00019 -0.00069 -0.00055 2.00354 A45 2.05364 0.00025 -0.00014 0.00102 0.00084 2.05449 D1 -0.01326 0.00000 -0.00002 0.00094 0.00092 -0.01234 D2 3.13542 -0.00000 -0.00001 0.00036 0.00034 3.13577 D3 3.12067 0.00001 -0.00008 0.00219 0.00211 3.12278 D4 -0.01383 0.00001 -0.00008 0.00161 0.00153 -0.01230 D5 0.03100 -0.00002 -0.00003 -0.00246 -0.00249 0.02851 D6 -3.13101 0.00002 0.00016 -0.00033 -0.00017 -3.13118 D7 -3.10300 -0.00003 0.00003 -0.00370 -0.00367 -3.10667 D8 0.01818 0.00001 0.00022 -0.00158 -0.00136 0.01682 D9 -3.12366 -0.00000 0.00010 -0.00207 -0.00197 -3.12562 D10 0.01040 -0.00001 -0.00003 -0.00121 -0.00124 0.00916 D11 0.01034 0.00001 0.00004 -0.00083 -0.00079 0.00956 D12 -3.13878 0.00000 -0.00010 0.00003 -0.00006 -3.13884 D13 -0.00923 0.00001 0.00002 0.00091 0.00094 -0.00829 D14 -3.13922 -0.00001 0.00001 -0.00025 -0.00024 -3.13946 D15 3.12507 0.00002 0.00002 0.00151 0.00153 3.12661 D16 -0.00492 -0.00000 0.00001 0.00035 0.00036 -0.00456 D17 0.01282 -0.00001 0.00002 -0.00114 -0.00113 0.01170 D18 -3.11947 -0.00003 -0.00005 -0.00226 -0.00230 -3.12177 D19 -3.14027 0.00001 0.00003 0.00001 0.00004 -3.14024 D20 0.01062 -0.00001 -0.00003 -0.00111 -0.00114 0.00948 D21 0.00667 -0.00001 -0.00007 -0.00052 -0.00059 0.00608 D22 -3.11310 -0.00005 -0.00020 -0.00258 -0.00278 -3.11588 D23 3.13897 0.00000 -0.00001 0.00059 0.00058 3.13955 D24 0.01920 -0.00003 -0.00014 -0.00147 -0.00160 0.01760 D25 -0.02794 0.00003 0.00008 0.00227 0.00234 -0.02560 D26 3.13525 -0.00003 -0.00012 0.00001 -0.00011 3.13514 D27 3.09125 0.00006 0.00021 0.00439 0.00459 3.09584 D28 -0.02874 0.00001 0.00001 0.00213 0.00214 -0.02661 D29 -0.03967 -0.00004 -0.00035 0.00315 0.00280 -0.03687 D30 3.05601 0.00010 0.00071 0.00624 0.00695 3.06296 D31 3.07971 0.00002 -0.00014 0.00547 0.00533 3.08504 D32 -0.10779 0.00016 0.00091 0.00857 0.00948 -0.09831 D33 0.03302 0.00003 0.00021 -0.00236 -0.00215 0.03087 D34 -3.11873 0.00005 0.00038 -0.00158 -0.00121 -3.11993 D35 -3.06118 -0.00010 -0.00088 -0.00555 -0.00643 -3.06761 D36 0.07026 -0.00008 -0.00071 -0.00478 -0.00548 0.06478 D37 3.03687 -0.00051 0.00000 0.00000 0.00000 3.03687 D38 -0.13755 0.00007 0.00344 0.00157 0.00502 -0.13253 D39 -0.15122 -0.00037 0.00106 0.00314 0.00421 -0.14701 D40 2.95755 0.00021 0.00451 0.00472 0.00922 2.96677 D41 -0.00480 -0.00001 0.00006 -0.00002 0.00004 -0.00476 D42 3.13230 0.00001 0.00009 0.00072 0.00081 3.13311 D43 -3.13693 -0.00003 -0.00010 -0.00074 -0.00084 -3.13777 D44 0.00017 -0.00001 -0.00007 0.00000 -0.00006 0.00011 D45 -3.13313 -0.00001 -0.00015 -0.00047 -0.00062 -3.13375 D46 0.01520 -0.00001 -0.00038 -0.00047 -0.00086 0.01434 D47 -0.00148 0.00001 0.00002 0.00028 0.00030 -0.00118 D48 -3.13634 0.00001 -0.00022 0.00028 0.00006 -3.13628 D49 -0.01709 -0.00000 -0.00018 0.00163 0.00145 -0.01564 D50 3.13204 0.00000 -0.00004 0.00077 0.00073 3.13277 D51 3.12900 -0.00002 -0.00022 0.00090 0.00068 3.12968 D52 -0.00505 -0.00002 -0.00008 0.00004 -0.00005 -0.00510 D53 0.00131 0.00000 0.00005 -0.00026 -0.00021 0.00110 D54 -3.14093 -0.00000 -0.00000 -0.00019 -0.00019 -3.14112 D55 3.13838 0.00002 0.00009 0.00048 0.00056 3.13895 D56 -0.00386 0.00001 0.00004 0.00055 0.00059 -0.00327 D57 -0.00148 0.00001 0.00001 0.00024 0.00026 -0.00123 D58 3.14007 -0.00000 -0.00001 0.00016 0.00015 3.14022 D59 3.14078 0.00001 0.00007 0.00017 0.00023 3.14101 D60 -0.00085 0.00000 0.00004 0.00009 0.00013 -0.00073 D61 0.00015 -0.00001 -0.00006 0.00005 -0.00002 0.00014 D62 3.14021 -0.00001 -0.00000 -0.00017 -0.00017 3.14004 D63 -3.14140 0.00000 -0.00004 0.00013 0.00009 -3.14131 D64 -0.00135 -0.00000 0.00002 -0.00009 -0.00006 -0.00141 D65 0.00137 -0.00000 0.00005 -0.00032 -0.00027 0.00110 D66 3.13609 0.00000 0.00029 -0.00031 -0.00003 3.13607 D67 -3.13869 0.00000 -0.00002 -0.00010 -0.00012 -3.13880 D68 -0.00396 0.00000 0.00023 -0.00010 0.00013 -0.00383 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.030322 0.001800 NO RMS Displacement 0.004407 0.001200 NO Predicted change in Energy=-2.995861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004769 0.049916 -0.014835 2 6 0 -0.004230 0.090370 1.414023 3 6 0 1.167115 0.126727 2.118564 4 6 0 2.401324 0.113804 1.414516 5 6 0 2.440278 0.079330 0.043079 6 6 0 1.242601 0.062114 -0.745749 7 6 0 1.215354 0.033927 -2.175731 8 6 0 -0.030801 -0.051303 -2.870394 9 6 0 -1.260297 -0.069521 -2.111785 10 6 0 -1.210249 -0.009548 -0.717157 11 1 0 -2.143548 -0.015605 -0.157108 12 6 0 -2.517602 -0.143811 -2.786386 13 6 0 -2.578697 -0.199872 -4.152158 14 6 0 -1.374622 -0.182295 -4.906186 15 6 0 -0.145915 -0.110306 -4.295880 16 1 0 0.758262 -0.103198 -4.886101 17 1 0 -1.426123 -0.228411 -5.990871 18 1 0 -3.537010 -0.257559 -4.660710 19 1 0 -3.423827 -0.155187 -2.185599 20 6 0 2.498434 0.149345 -2.903461 21 8 0 2.682781 0.044364 -4.107919 22 1 0 3.371728 0.381183 -2.268540 23 1 0 3.411322 0.046499 -0.433289 24 1 0 3.333752 0.123865 1.972493 25 1 0 1.161672 0.155396 3.204277 26 1 0 -0.963047 0.085197 1.926722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429430 0.000000 3 C 2.435283 1.367388 0.000000 4 C 2.799359 2.405667 1.420957 0.000000 5 C 2.445910 2.802718 2.435329 1.372424 0.000000 6 C 1.445793 2.493993 2.866036 2.451949 1.434216 7 C 2.481618 3.791689 4.295568 3.781901 2.534880 8 C 2.857471 4.286841 5.133848 4.929802 3.822515 9 C 2.447001 3.746277 4.881260 5.086833 4.284839 10 C 1.396415 2.450795 3.702937 4.195558 3.729907 11 H 2.144507 2.656382 4.019880 4.810676 4.589177 12 C 3.746112 4.900542 6.140754 6.473776 5.712814 13 C 4.879031 6.139584 7.311616 7.475752 6.547372 14 C 5.084853 6.472817 7.476832 7.368630 6.254368 15 C 4.286367 5.715185 6.551742 6.256779 5.054792 16 H 4.933041 6.349049 7.020353 6.514946 5.211459 17 H 6.149042 7.546910 8.521381 8.343034 7.173027 18 H 5.844264 7.035906 8.260449 8.503534 7.613613 19 H 4.055149 4.971038 6.299368 6.853142 6.277717 20 C 3.823620 4.990738 5.195541 4.319215 2.947945 21 O 4.896559 6.141171 6.408830 5.530038 4.158222 22 H 4.073040 5.004291 4.916476 3.818125 2.510437 23 H 3.441627 3.883359 3.399243 2.106896 1.082095 24 H 3.885957 3.384543 2.171556 1.086675 2.126716 25 H 3.425550 2.137420 1.086105 2.177547 3.410835 26 H 2.165453 1.087299 2.139187 3.403258 3.889829 6 7 8 9 10 6 C 0.000000 7 C 1.430519 0.000000 8 C 2.479624 1.429239 0.000000 9 C 2.854449 2.478637 1.444811 0.000000 10 C 2.454063 2.830703 2.455457 1.396814 0.000000 11 H 3.437811 3.919122 3.439026 2.145647 1.088458 12 C 4.283192 3.786748 2.489939 1.428783 2.451307 13 C 5.125873 4.284361 2.856005 2.432754 3.702446 14 C 4.921262 3.769630 2.442838 2.799011 4.195809 15 C 3.815906 2.523666 1.431343 2.452301 3.734999 16 H 4.171862 2.752062 2.165269 3.431114 4.611279 17 H 5.892181 4.647743 3.422816 3.885879 5.282666 18 H 6.186582 5.370759 3.942243 3.422835 4.585514 19 H 4.888347 4.643045 3.462999 2.166483 2.660349 20 C 2.498088 1.479596 2.537396 3.847429 4.308073 21 O 3.657679 2.426273 2.983982 4.421016 5.162930 22 H 2.637020 2.186126 3.482309 4.656539 4.853243 23 H 2.191170 2.803308 4.218680 4.965363 4.630620 24 H 3.430097 4.658697 5.899530 6.150123 5.282041 25 H 3.951956 5.381647 6.194057 5.846113 4.585941 26 H 3.465187 4.645232 4.888767 4.052386 2.657100 11 12 13 14 15 11 H 0.000000 12 C 2.658845 0.000000 13 C 4.022901 1.368287 0.000000 14 C 4.813811 2.408617 1.420797 0.000000 15 C 4.596623 2.811512 2.438669 1.373818 0.000000 16 H 5.549014 3.891239 3.418086 2.134444 1.079791 17 H 5.881563 3.386328 2.170278 1.086886 2.127410 18 H 4.720457 2.136638 1.086424 2.177578 3.413841 19 H 2.402784 1.087344 2.140934 3.406108 3.898719 20 C 5.396078 5.025959 5.240081 4.372808 2.999805 21 O 6.237464 5.368971 5.267330 4.141392 2.839150 22 H 5.918940 5.935318 6.268429 5.459168 4.089680 23 H 5.562078 6.381648 7.054858 6.554724 5.253393 24 H 5.878390 7.546981 8.518991 8.341387 7.173244 25 H 4.717269 7.036662 8.260370 8.504494 7.617922 26 H 2.397100 4.968145 6.296378 6.850516 6.279069 16 17 18 19 20 16 H 0.000000 17 H 2.451068 0.000000 18 H 4.303951 2.495201 0.000000 19 H 4.978482 4.298405 2.479812 0.000000 20 C 2.650064 5.007689 6.299213 5.973377 0.000000 21 O 2.081134 4.528025 6.251603 6.405138 1.222998 22 H 3.730477 6.103010 7.339014 6.817194 1.104317 23 H 5.185429 7.373139 8.138972 7.059074 2.635468 24 H 7.329736 9.284163 9.557837 7.939299 4.947053 25 H 8.104556 9.560059 9.170941 7.083362 6.252314 26 H 7.029435 7.937321 7.080750 4.798375 5.942780 21 22 23 24 25 21 O 0.000000 22 H 1.992839 0.000000 23 H 3.746155 1.865939 0.000000 24 H 6.115676 4.249002 2.408275 0.000000 25 H 7.469559 5.906526 4.278396 2.497242 0.000000 26 H 7.050576 6.039711 4.970539 4.297217 2.480223 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9708814 0.4415401 0.3036229 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2738273911 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000278 0.000501 0.000041 Rot= 1.000000 0.000134 0.000007 0.000240 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845671059 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001427 0.000001980 0.000002891 2 6 0.000005328 -0.000010924 -0.000004390 3 6 0.000011756 -0.000005075 -0.000004247 4 6 -0.000010778 0.000005453 0.000014085 5 6 -0.000002504 0.000013887 -0.000005799 6 6 0.000010795 -0.000272759 -0.000025641 7 6 -0.000030650 0.000230299 0.000051289 8 6 0.000013941 -0.000000995 -0.000005268 9 6 -0.000000523 -0.000006734 0.000009023 10 6 -0.000003896 0.000003309 0.000001318 11 1 0.000000091 -0.000000026 -0.000002493 12 6 0.000005509 -0.000000605 -0.000002746 13 6 0.000004922 0.000000906 -0.000007265 14 6 -0.000007422 -0.000001846 -0.000000285 15 6 0.000003312 0.000012407 0.000013509 16 1 -0.000006398 -0.000001744 -0.000004330 17 1 0.000003039 -0.000001289 -0.000000278 18 1 -0.000000171 -0.000001816 0.000001244 19 1 0.000001001 0.000001644 0.000003442 20 6 -0.000040088 0.000343071 -0.000069244 21 8 0.000037412 -0.000316152 0.000059124 22 1 0.000007547 -0.000007104 -0.000030590 23 1 -0.000004948 0.000015435 0.000015068 24 1 0.000002534 -0.000005316 -0.000004371 25 1 -0.000000829 0.000004002 -0.000000549 26 1 -0.000000406 -0.000000007 -0.000003498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343071 RMS 0.000068340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346410 RMS 0.000039955 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 30 out of 61 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= -3.43D-06 DEPred=-3.00D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 1.0773D+00 6.5586D-02 Trust test= 1.15D+00 RLast= 2.19D-02 DXMaxT set to 6.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00416 0.01357 0.01588 0.01676 0.01771 Eigenvalues --- 0.01859 0.01913 0.01943 0.02014 0.02058 Eigenvalues --- 0.02094 0.02134 0.02151 0.02175 0.02216 Eigenvalues --- 0.02221 0.02275 0.02411 0.02495 0.02577 Eigenvalues --- 0.02781 0.04535 0.13886 0.14013 0.14919 Eigenvalues --- 0.15076 0.15623 0.15881 0.15937 0.15999 Eigenvalues --- 0.16025 0.16213 0.19219 0.21174 0.21391 Eigenvalues --- 0.21768 0.22198 0.22497 0.23133 0.24199 Eigenvalues --- 0.24701 0.25213 0.29506 0.30543 0.32893 Eigenvalues --- 0.33492 0.35006 0.35126 0.35138 0.35184 Eigenvalues --- 0.35196 0.35229 0.35272 0.35656 0.36073 Eigenvalues --- 0.36912 0.37851 0.39076 0.39340 0.40601 Eigenvalues --- 0.40970 0.41497 0.44077 0.46136 0.48380 Eigenvalues --- 0.48902 0.49393 0.50632 0.52628 0.71508 Eigenvalues --- 0.852791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.33409672D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51801 -0.51801 Iteration 1 RMS(Cart)= 0.00252973 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70123 -0.00001 0.00002 -0.00003 -0.00001 2.70122 R2 2.73215 0.00000 0.00001 0.00006 0.00007 2.73223 R3 2.63884 -0.00000 0.00002 -0.00006 -0.00004 2.63880 R4 2.58399 -0.00000 -0.00002 -0.00002 -0.00004 2.58395 R5 2.05470 -0.00000 0.00001 -0.00001 -0.00000 2.05469 R6 2.68522 -0.00002 0.00009 -0.00015 -0.00006 2.68516 R7 2.05244 -0.00000 -0.00000 -0.00000 -0.00000 2.05244 R8 2.59350 0.00000 -0.00002 0.00003 0.00001 2.59351 R9 2.05352 -0.00000 -0.00001 0.00001 -0.00000 2.05352 R10 2.71028 0.00001 -0.00004 0.00008 0.00004 2.71031 R11 2.04486 -0.00001 0.00006 -0.00012 -0.00006 2.04480 R12 2.70329 -0.00001 -0.00015 0.00021 0.00006 2.70335 R13 2.70087 -0.00001 -0.00012 0.00018 0.00005 2.70092 R14 2.79603 0.00003 -0.00011 0.00016 0.00006 2.79609 R15 2.73030 -0.00000 0.00001 -0.00003 -0.00002 2.73028 R16 2.70485 -0.00001 -0.00003 0.00007 0.00004 2.70489 R17 2.63960 -0.00001 0.00006 -0.00011 -0.00006 2.63954 R18 2.70001 -0.00000 -0.00001 0.00000 -0.00000 2.70001 R19 2.05689 -0.00000 0.00001 -0.00001 -0.00000 2.05688 R20 2.58569 0.00000 0.00000 -0.00001 -0.00001 2.58568 R21 2.05478 0.00000 0.00001 -0.00000 0.00000 2.05478 R22 2.68492 -0.00001 0.00007 -0.00010 -0.00003 2.68489 R23 2.05304 -0.00000 -0.00001 0.00000 -0.00000 2.05304 R24 2.59614 -0.00000 -0.00002 0.00001 -0.00001 2.59613 R25 2.05392 0.00000 -0.00001 0.00001 0.00000 2.05392 R26 2.04051 -0.00000 0.00006 -0.00010 -0.00004 2.04047 R27 2.31113 -0.00003 -0.00007 0.00006 -0.00001 2.31112 R28 2.08686 -0.00001 0.00023 -0.00035 -0.00012 2.08674 A1 2.09992 0.00000 -0.00009 0.00021 0.00012 2.10004 A2 2.09934 -0.00001 0.00012 -0.00031 -0.00019 2.09915 A3 2.08391 0.00000 -0.00003 0.00010 0.00007 2.08398 A4 2.11311 0.00001 -0.00004 0.00009 0.00005 2.11316 A5 2.06108 -0.00001 0.00009 -0.00016 -0.00007 2.06101 A6 2.10898 0.00000 -0.00005 0.00007 0.00002 2.10900 A7 2.08118 -0.00000 0.00009 -0.00019 -0.00010 2.08108 A8 2.10769 0.00000 -0.00008 0.00012 0.00004 2.10773 A9 2.09427 0.00000 -0.00000 0.00006 0.00006 2.09433 A10 2.11765 0.00000 -0.00000 0.00006 0.00006 2.11771 A11 2.08379 0.00000 -0.00004 0.00007 0.00003 2.08382 A12 2.08172 -0.00001 0.00005 -0.00014 -0.00009 2.08163 A13 2.12493 0.00001 -0.00012 0.00024 0.00012 2.12505 A14 2.05572 -0.00002 0.00024 -0.00053 -0.00029 2.05543 A15 2.10236 0.00001 -0.00010 0.00029 0.00019 2.10255 A16 2.02920 -0.00002 0.00020 -0.00041 -0.00021 2.02899 A17 2.08146 -0.00000 0.00001 -0.00007 -0.00006 2.08140 A18 2.17237 0.00002 -0.00019 0.00047 0.00028 2.17265 A19 2.09860 -0.00000 0.00013 -0.00012 0.00000 2.09860 A20 2.06418 0.00006 -0.00007 0.00036 0.00029 2.06447 A21 2.11963 -0.00005 0.00002 -0.00023 -0.00021 2.11943 A22 2.08004 0.00001 -0.00005 0.00010 0.00005 2.08009 A23 2.16112 -0.00000 -0.00009 0.00018 0.00008 2.16120 A24 2.04199 -0.00000 0.00015 -0.00028 -0.00013 2.04186 A25 2.08657 -0.00000 0.00001 -0.00001 -0.00000 2.08656 A26 2.09623 -0.00000 -0.00008 0.00016 0.00007 2.09631 A27 2.10038 0.00000 0.00007 -0.00014 -0.00007 2.10031 A28 2.13521 -0.00001 -0.00001 0.00002 0.00001 2.13522 A29 2.07335 0.00001 0.00001 -0.00001 -0.00000 2.07334 A30 2.07461 0.00000 0.00001 -0.00001 -0.00000 2.07461 A31 2.10913 0.00000 -0.00004 0.00006 0.00002 2.10915 A32 2.06357 -0.00001 0.00001 -0.00005 -0.00005 2.06352 A33 2.11049 0.00000 0.00003 -0.00000 0.00002 2.11051 A34 2.08448 -0.00000 0.00009 -0.00015 -0.00006 2.08442 A35 2.10458 0.00000 -0.00005 0.00008 0.00003 2.10461 A36 2.09413 0.00000 -0.00004 0.00007 0.00003 2.09416 A37 2.12097 -0.00000 -0.00005 0.00007 0.00002 2.12099 A38 2.08168 0.00000 0.00001 0.00001 0.00002 2.08171 A39 2.08053 -0.00000 0.00004 -0.00008 -0.00004 2.08049 A40 2.11357 0.00001 -0.00007 0.00014 0.00007 2.11364 A41 2.06776 0.00000 0.00010 -0.00002 0.00008 2.06783 A42 2.10184 -0.00001 -0.00003 -0.00013 -0.00015 2.10169 A43 2.22485 -0.00003 -0.00009 -0.00011 -0.00020 2.22465 A44 2.00354 0.00005 -0.00028 0.00082 0.00054 2.00408 A45 2.05449 -0.00001 0.00044 -0.00074 -0.00031 2.05418 D1 -0.01234 0.00000 0.00048 0.00032 0.00080 -0.01154 D2 3.13577 0.00000 0.00018 0.00023 0.00040 3.13617 D3 3.12278 -0.00000 0.00110 -0.00009 0.00100 3.12378 D4 -0.01230 -0.00000 0.00079 -0.00019 0.00060 -0.01169 D5 0.02851 -0.00001 -0.00129 -0.00029 -0.00158 0.02692 D6 -3.13118 0.00000 -0.00009 -0.00084 -0.00093 -3.13211 D7 -3.10667 -0.00000 -0.00190 0.00012 -0.00178 -3.10846 D8 0.01682 0.00001 -0.00070 -0.00043 -0.00113 0.01570 D9 -3.12562 0.00002 -0.00102 0.00046 -0.00056 -3.12619 D10 0.00916 0.00000 -0.00064 0.00031 -0.00033 0.00882 D11 0.00956 0.00001 -0.00041 0.00004 -0.00036 0.00919 D12 -3.13884 -0.00000 -0.00003 -0.00010 -0.00013 -3.13898 D13 -0.00829 0.00000 0.00048 -0.00012 0.00036 -0.00793 D14 -3.13946 -0.00000 -0.00012 -0.00008 -0.00020 -3.13966 D15 3.12661 0.00000 0.00079 -0.00002 0.00077 3.12738 D16 -0.00456 -0.00000 0.00019 0.00002 0.00021 -0.00435 D17 0.01170 -0.00000 -0.00058 -0.00011 -0.00069 0.01101 D18 -3.12177 -0.00000 -0.00119 0.00031 -0.00089 -3.12266 D19 -3.14024 0.00000 0.00002 -0.00015 -0.00013 -3.14037 D20 0.00948 0.00000 -0.00059 0.00026 -0.00033 0.00915 D21 0.00608 -0.00000 -0.00031 0.00014 -0.00017 0.00590 D22 -3.11588 -0.00001 -0.00144 0.00049 -0.00095 -3.11683 D23 3.13955 -0.00000 0.00030 -0.00028 0.00002 3.13958 D24 0.01760 -0.00001 -0.00083 0.00008 -0.00075 0.01684 D25 -0.02560 0.00001 0.00121 0.00007 0.00128 -0.02432 D26 3.13514 -0.00000 -0.00006 0.00066 0.00060 3.13573 D27 3.09584 0.00001 0.00238 -0.00030 0.00207 3.09791 D28 -0.02661 0.00000 0.00111 0.00028 0.00139 -0.02522 D29 -0.03687 -0.00003 0.00145 0.00054 0.00199 -0.03487 D30 3.06296 0.00007 0.00360 0.00080 0.00440 3.06736 D31 3.08504 -0.00002 0.00276 -0.00006 0.00270 3.08774 D32 -0.09831 0.00007 0.00491 0.00020 0.00511 -0.09321 D33 0.03087 0.00004 -0.00111 -0.00028 -0.00139 0.02948 D34 -3.11993 0.00003 -0.00063 -0.00074 -0.00136 -3.12130 D35 -3.06761 -0.00007 -0.00333 -0.00056 -0.00389 -3.07149 D36 0.06478 -0.00007 -0.00284 -0.00102 -0.00386 0.06091 D37 3.03687 -0.00035 0.00000 0.00000 0.00000 3.03687 D38 -0.13253 -0.00005 0.00260 -0.00111 0.00149 -0.13104 D39 -0.14701 -0.00025 0.00218 0.00027 0.00244 -0.14457 D40 2.96677 0.00005 0.00478 -0.00084 0.00394 2.97071 D41 -0.00476 -0.00002 0.00002 -0.00011 -0.00009 -0.00485 D42 3.13311 -0.00001 0.00042 -0.00021 0.00021 3.13332 D43 -3.13777 -0.00001 -0.00043 0.00032 -0.00011 -3.13788 D44 0.00011 -0.00000 -0.00003 0.00022 0.00018 0.00029 D45 -3.13375 0.00001 -0.00032 0.00027 -0.00005 -3.13380 D46 0.01434 0.00000 -0.00044 0.00042 -0.00002 0.01432 D47 -0.00118 0.00000 0.00016 -0.00018 -0.00002 -0.00120 D48 -3.13628 0.00000 0.00003 -0.00003 0.00001 -3.13627 D49 -0.01564 -0.00001 0.00075 0.00023 0.00098 -0.01467 D50 3.13277 0.00000 0.00038 0.00037 0.00075 3.13351 D51 3.12968 -0.00002 0.00035 0.00033 0.00068 3.13036 D52 -0.00510 -0.00000 -0.00002 0.00047 0.00045 -0.00465 D53 0.00110 0.00000 -0.00011 -0.00008 -0.00019 0.00091 D54 -3.14112 0.00000 -0.00010 0.00003 -0.00006 -3.14118 D55 3.13895 0.00001 0.00029 -0.00018 0.00011 3.13906 D56 -0.00327 0.00001 0.00030 -0.00007 0.00024 -0.00304 D57 -0.00123 0.00000 0.00013 -0.00010 0.00003 -0.00120 D58 3.14022 -0.00000 0.00008 0.00002 0.00010 3.14032 D59 3.14101 0.00000 0.00012 -0.00022 -0.00010 3.14091 D60 -0.00073 0.00000 0.00007 -0.00010 -0.00003 -0.00076 D61 0.00014 -0.00000 -0.00001 0.00015 0.00014 0.00028 D62 3.14004 -0.00000 -0.00009 0.00017 0.00008 3.14012 D63 -3.14131 -0.00000 0.00005 0.00003 0.00007 -3.14124 D64 -0.00141 0.00000 -0.00003 0.00005 0.00002 -0.00140 D65 0.00110 0.00000 -0.00014 0.00000 -0.00014 0.00096 D66 3.13607 0.00000 -0.00001 -0.00015 -0.00017 3.13590 D67 -3.13880 0.00000 -0.00006 -0.00002 -0.00008 -3.13889 D68 -0.00383 0.00000 0.00007 -0.00018 -0.00011 -0.00394 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.015330 0.001800 NO RMS Displacement 0.002530 0.001200 NO Predicted change in Energy=-3.158043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004643 0.048876 -0.014848 2 6 0 -0.004334 0.088641 1.414025 3 6 0 1.166813 0.126663 2.118767 4 6 0 2.401053 0.116640 1.414797 5 6 0 2.440235 0.082517 0.043354 6 6 0 1.242762 0.062557 -0.745754 7 6 0 1.215498 0.033869 -2.175756 8 6 0 -0.030731 -0.050847 -2.870409 9 6 0 -1.260194 -0.069784 -2.111781 10 6 0 -1.210096 -0.011104 -0.717130 11 1 0 -2.143350 -0.018404 -0.157025 12 6 0 -2.517555 -0.143832 -2.786302 13 6 0 -2.578819 -0.198765 -4.152107 14 6 0 -1.374817 -0.180280 -4.906201 15 6 0 -0.146070 -0.108681 -4.295945 16 1 0 0.757948 -0.101034 -4.886363 17 1 0 -1.426369 -0.225420 -5.990926 18 1 0 -3.537174 -0.256183 -4.660608 19 1 0 -3.423687 -0.155821 -2.185385 20 6 0 2.498772 0.145085 -2.903858 21 8 0 2.682274 0.038984 -4.108343 22 1 0 3.373456 0.373071 -2.269565 23 1 0 3.411529 0.052866 -0.432637 24 1 0 3.333445 0.128864 1.972791 25 1 0 1.161184 0.154983 3.204488 26 1 0 -0.963241 0.081957 1.926536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429426 0.000000 3 C 2.435297 1.367367 0.000000 4 C 2.799259 2.405551 1.420923 0.000000 5 C 2.445803 2.802623 2.435342 1.372427 0.000000 6 C 1.445832 2.494108 2.866245 2.452049 1.434236 7 C 2.481632 3.791770 4.295802 3.782125 2.535113 8 C 2.857421 4.286785 5.133956 4.929972 3.822758 9 C 2.446961 3.746144 4.881239 5.086870 4.284972 10 C 1.396393 2.450639 3.702835 4.195454 3.729882 11 H 2.144483 2.656134 4.019634 4.810454 4.589074 12 C 3.746041 4.900314 6.140639 6.473778 5.712957 13 C 4.878998 6.139414 7.311602 7.475897 6.547665 14 C 5.084803 6.472697 7.476916 7.368879 6.254741 15 C 4.286330 5.715137 6.551915 6.257091 5.055201 16 H 4.933121 6.349169 7.020746 6.515505 5.212091 17 H 6.148988 7.546796 8.521484 8.343315 7.173423 18 H 5.844221 7.035697 8.260387 8.503652 7.613896 19 H 4.054996 4.970663 6.299065 6.852966 6.277712 20 C 3.823967 4.991277 5.196270 4.319855 2.948458 21 O 4.896562 6.141407 6.409462 5.530840 4.158974 22 H 4.074359 5.005916 4.918073 3.819142 2.510959 23 H 3.441627 3.883241 3.399097 2.106690 1.082062 24 H 3.885864 3.384465 2.171545 1.086674 2.126663 25 H 3.425571 2.137427 1.086105 2.177553 3.410864 26 H 2.165404 1.087297 2.139177 3.403168 3.889733 6 7 8 9 10 6 C 0.000000 7 C 1.430550 0.000000 8 C 2.479678 1.429268 0.000000 9 C 2.854529 2.478687 1.444803 0.000000 10 C 2.454130 2.830746 2.455421 1.396784 0.000000 11 H 3.437864 3.919167 3.438992 2.145618 1.088455 12 C 4.283272 3.786823 2.489983 1.428782 2.451233 13 C 5.126013 4.284498 2.856113 2.432763 3.702389 14 C 4.921383 3.769738 2.442902 2.798952 4.195721 15 C 3.816024 2.523765 1.431364 2.452215 3.734916 16 H 4.172104 2.752261 2.165319 3.431061 4.611268 17 H 5.892285 4.647818 3.422851 3.885821 5.282578 18 H 6.186717 5.370895 3.942349 3.422850 4.585453 19 H 4.888350 4.643071 3.463008 2.166453 2.660207 20 C 2.498357 1.479626 2.537301 3.847517 4.308350 21 O 3.657835 2.426180 2.983445 4.420537 5.162691 22 H 2.637855 2.186467 3.482701 4.657438 4.854544 23 H 2.191276 2.803815 4.219319 4.965841 4.630815 24 H 3.430137 4.658880 5.899708 6.150180 5.281953 25 H 3.952165 5.381882 6.194143 5.846051 4.585809 26 H 3.465250 4.645215 4.888547 4.052063 2.656797 11 12 13 14 15 11 H 0.000000 12 C 2.658733 0.000000 13 C 4.022791 1.368281 0.000000 14 C 4.813681 2.408557 1.420782 0.000000 15 C 4.596514 2.811441 2.438662 1.373811 0.000000 16 H 5.548964 3.891145 3.417996 2.134329 1.079769 17 H 5.881439 3.386290 2.170279 1.086887 2.127382 18 H 4.720333 2.136649 1.086423 2.177583 3.413843 19 H 2.402580 1.087345 2.140943 3.406069 3.898648 20 C 5.396399 5.026016 5.240066 4.372635 2.999582 21 O 6.237215 5.368374 5.266644 4.140609 2.838402 22 H 5.920408 5.936179 6.269014 5.459317 4.089666 23 H 5.562170 6.382200 7.055640 6.555627 5.254309 24 H 5.878187 7.547021 8.519189 8.341692 7.173598 25 H 4.716967 7.036475 8.260282 8.504527 7.618067 26 H 2.396655 4.967668 6.295935 6.850143 6.278805 16 17 18 19 20 16 H 0.000000 17 H 2.450871 0.000000 18 H 4.303849 2.495234 0.000000 19 H 4.978389 4.298403 2.479855 0.000000 20 C 2.649787 5.007394 6.299193 5.973464 0.000000 21 O 2.080373 4.527138 6.250893 6.404566 1.222994 22 H 3.730053 6.102872 7.339609 6.818208 1.104254 23 H 5.186604 7.374096 8.139763 7.059452 2.636013 24 H 7.330350 9.284510 9.558015 7.939162 4.947590 25 H 8.104938 9.560114 9.170789 7.082964 6.253090 26 H 7.029337 7.936950 7.080250 4.797732 5.943251 21 22 23 24 25 21 O 0.000000 22 H 1.992599 0.000000 23 H 3.747375 1.865016 0.000000 24 H 6.116558 4.249567 2.407894 0.000000 25 H 7.470252 5.908212 4.278219 2.497294 0.000000 26 H 7.050630 6.041436 4.970428 4.297190 2.480257 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9709333 0.4415237 0.3036094 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2714774401 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000072 0.000486 -0.000019 Rot= 1.000000 0.000112 0.000001 0.000169 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.845671370 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001214 -0.000002512 0.000002128 2 6 -0.000002905 0.000003656 -0.000002203 3 6 0.000004102 0.000000669 0.000001309 4 6 0.000001170 -0.000002300 0.000001122 5 6 0.000003097 0.000001910 -0.000006241 6 6 0.000009037 -0.000230335 -0.000003345 7 6 -0.000003722 0.000190649 0.000033485 8 6 -0.000001091 0.000007794 -0.000013078 9 6 -0.000002164 -0.000009182 -0.000000612 10 6 -0.000002289 -0.000002369 0.000003177 11 1 -0.000000677 0.000001844 -0.000001049 12 6 0.000000556 0.000004790 0.000001085 13 6 0.000001909 0.000003341 -0.000005070 14 6 -0.000013335 -0.000008261 0.000001364 15 6 0.000005366 0.000001049 0.000009011 16 1 -0.000002725 -0.000000469 -0.000000181 17 1 0.000001589 0.000002499 0.000000138 18 1 -0.000001346 -0.000002129 0.000001670 19 1 -0.000000005 0.000000063 0.000001019 20 6 -0.000056942 0.000307651 -0.000058611 21 8 0.000055168 -0.000281339 0.000031847 22 1 0.000000328 0.000008473 0.000012844 23 1 0.000002748 0.000005180 -0.000006350 24 1 0.000002174 0.000000121 -0.000001601 25 1 -0.000000254 0.000000660 -0.000000920 26 1 -0.000001001 -0.000001452 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307651 RMS 0.000059529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304885 RMS 0.000034530 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 30 out of 61 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= -3.11D-07 DEPred=-3.16D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.18D-02 DXMaxT set to 6.41D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00396 0.01348 0.01581 0.01674 0.01771 Eigenvalues --- 0.01860 0.01913 0.01941 0.02014 0.02061 Eigenvalues --- 0.02093 0.02136 0.02151 0.02175 0.02212 Eigenvalues --- 0.02219 0.02272 0.02406 0.02492 0.02576 Eigenvalues --- 0.02778 0.04360 0.13902 0.14027 0.14935 Eigenvalues --- 0.15091 0.15649 0.15887 0.15939 0.15999 Eigenvalues --- 0.16027 0.16268 0.19182 0.21212 0.21424 Eigenvalues --- 0.21768 0.22217 0.22495 0.23140 0.24202 Eigenvalues --- 0.24754 0.25304 0.29513 0.30562 0.32950 Eigenvalues --- 0.33530 0.35006 0.35127 0.35138 0.35184 Eigenvalues --- 0.35197 0.35229 0.35272 0.35665 0.36078 Eigenvalues --- 0.36915 0.37918 0.39081 0.39352 0.40599 Eigenvalues --- 0.41000 0.41489 0.44084 0.46133 0.48437 Eigenvalues --- 0.48905 0.49393 0.50680 0.53216 0.72920 Eigenvalues --- 0.852711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.38671470D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01014 0.00291 -0.01306 Iteration 1 RMS(Cart)= 0.00013790 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 R2 2.73223 -0.00001 0.00000 -0.00001 -0.00001 2.73222 R3 2.63880 0.00000 0.00000 -0.00000 -0.00000 2.63880 R4 2.58395 0.00001 -0.00000 0.00001 0.00001 2.58396 R5 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R6 2.68516 0.00000 0.00000 0.00001 0.00001 2.68517 R7 2.05244 -0.00000 -0.00000 -0.00000 -0.00000 2.05244 R8 2.59351 -0.00000 -0.00000 -0.00000 -0.00001 2.59351 R9 2.05352 0.00000 -0.00000 0.00000 0.00000 2.05352 R10 2.71031 -0.00000 -0.00000 0.00001 0.00001 2.71032 R11 2.04480 0.00000 0.00000 0.00001 0.00001 2.04481 R12 2.70335 -0.00002 -0.00000 -0.00003 -0.00003 2.70331 R13 2.70092 0.00001 -0.00000 0.00001 0.00001 2.70093 R14 2.79609 0.00001 -0.00000 0.00003 0.00002 2.79611 R15 2.73028 0.00001 0.00000 0.00001 0.00001 2.73029 R16 2.70489 -0.00001 -0.00000 -0.00002 -0.00002 2.70486 R17 2.63954 0.00001 0.00000 0.00001 0.00001 2.63955 R18 2.70001 -0.00000 -0.00000 -0.00000 -0.00000 2.70000 R19 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R20 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R21 2.05478 0.00000 0.00000 0.00000 0.00000 2.05479 R22 2.68489 -0.00000 0.00000 -0.00001 -0.00001 2.68488 R23 2.05304 0.00000 -0.00000 0.00000 0.00000 2.05304 R24 2.59613 0.00001 -0.00000 0.00002 0.00002 2.59615 R25 2.05392 -0.00000 -0.00000 -0.00000 -0.00000 2.05392 R26 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R27 2.31112 0.00000 -0.00000 -0.00000 -0.00001 2.31112 R28 2.08674 0.00001 0.00000 0.00002 0.00002 2.08676 A1 2.10004 -0.00000 -0.00000 -0.00001 -0.00001 2.10003 A2 2.09915 0.00001 0.00000 0.00002 0.00002 2.09918 A3 2.08398 -0.00000 -0.00000 -0.00001 -0.00001 2.08397 A4 2.11316 -0.00000 -0.00000 -0.00000 -0.00000 2.11315 A5 2.06101 -0.00000 0.00000 -0.00001 -0.00001 2.06101 A6 2.10900 0.00000 -0.00000 0.00001 0.00001 2.10901 A7 2.08108 0.00000 0.00000 0.00001 0.00001 2.08110 A8 2.10773 -0.00000 -0.00000 -0.00001 -0.00001 2.10772 A9 2.09433 -0.00000 0.00000 -0.00001 -0.00001 2.09432 A10 2.11771 -0.00000 0.00000 -0.00001 -0.00001 2.11770 A11 2.08382 0.00000 -0.00000 0.00001 0.00001 2.08384 A12 2.08163 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A13 2.12505 -0.00000 -0.00000 -0.00001 -0.00001 2.12504 A14 2.05543 0.00001 0.00000 0.00002 0.00002 2.05545 A15 2.10255 -0.00000 -0.00000 -0.00001 -0.00001 2.10254 A16 2.02899 0.00001 0.00000 0.00002 0.00002 2.02902 A17 2.08140 0.00001 -0.00000 0.00003 0.00003 2.08142 A18 2.17265 -0.00002 -0.00000 -0.00005 -0.00005 2.17260 A19 2.09860 0.00000 0.00000 -0.00001 -0.00000 2.09860 A20 2.06447 -0.00003 0.00000 -0.00002 -0.00002 2.06444 A21 2.11943 0.00003 -0.00000 0.00003 0.00003 2.11946 A22 2.08009 -0.00001 -0.00000 -0.00001 -0.00001 2.08008 A23 2.16120 0.00001 -0.00000 0.00001 0.00001 2.16121 A24 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A25 2.08656 0.00000 0.00000 0.00001 0.00001 2.08657 A26 2.09631 0.00000 -0.00000 0.00000 -0.00000 2.09631 A27 2.10031 -0.00001 0.00000 -0.00001 -0.00001 2.10030 A28 2.13522 -0.00000 -0.00000 -0.00001 -0.00001 2.13521 A29 2.07334 0.00000 0.00000 0.00002 0.00002 2.07336 A30 2.07461 -0.00000 0.00000 -0.00001 -0.00001 2.07460 A31 2.10915 0.00000 -0.00000 0.00000 0.00000 2.10915 A32 2.06352 -0.00000 -0.00000 -0.00000 -0.00001 2.06352 A33 2.11051 0.00000 0.00000 0.00000 0.00000 2.11051 A34 2.08442 -0.00000 0.00000 -0.00001 -0.00001 2.08441 A35 2.10461 -0.00000 -0.00000 -0.00001 -0.00001 2.10461 A36 2.09416 0.00000 -0.00000 0.00001 0.00001 2.09417 A37 2.12099 0.00000 -0.00000 0.00001 0.00001 2.12099 A38 2.08171 0.00000 0.00000 0.00001 0.00001 2.08172 A39 2.08049 -0.00000 0.00000 -0.00002 -0.00002 2.08047 A40 2.11364 0.00000 -0.00000 -0.00000 -0.00000 2.11364 A41 2.06783 0.00000 0.00000 -0.00000 -0.00000 2.06783 A42 2.10169 -0.00000 -0.00000 0.00000 0.00000 2.10169 A43 2.22465 0.00003 -0.00000 0.00009 0.00008 2.22473 A44 2.00408 -0.00002 -0.00000 -0.00010 -0.00010 2.00397 A45 2.05418 -0.00000 0.00001 0.00001 0.00002 2.05420 D1 -0.01154 -0.00000 0.00002 -0.00001 0.00001 -0.01153 D2 3.13617 0.00000 0.00001 0.00002 0.00003 3.13620 D3 3.12378 -0.00001 0.00004 0.00005 0.00009 3.12387 D4 -0.01169 -0.00000 0.00003 0.00008 0.00011 -0.01158 D5 0.02692 0.00000 -0.00005 -0.00004 -0.00008 0.02684 D6 -3.13211 0.00001 -0.00001 0.00000 -0.00001 -3.13212 D7 -3.10846 0.00001 -0.00007 -0.00009 -0.00016 -3.10862 D8 0.01570 0.00001 -0.00003 -0.00006 -0.00009 0.01561 D9 -3.12619 0.00001 -0.00003 -0.00004 -0.00007 -3.12626 D10 0.00882 0.00000 -0.00002 0.00003 0.00001 0.00884 D11 0.00919 0.00001 -0.00001 0.00002 0.00000 0.00920 D12 -3.13898 -0.00000 -0.00000 0.00009 0.00009 -3.13889 D13 -0.00793 0.00000 0.00002 0.00003 0.00005 -0.00788 D14 -3.13966 0.00000 -0.00001 0.00001 0.00001 -3.13965 D15 3.12738 -0.00000 0.00003 0.00000 0.00003 3.12741 D16 -0.00435 -0.00000 0.00001 -0.00002 -0.00001 -0.00437 D17 0.01101 0.00000 -0.00002 -0.00001 -0.00003 0.01098 D18 -3.12266 -0.00000 -0.00004 -0.00004 -0.00008 -3.12274 D19 -3.14037 0.00000 -0.00000 0.00001 0.00001 -3.14036 D20 0.00915 -0.00000 -0.00002 -0.00002 -0.00004 0.00911 D21 0.00590 -0.00000 -0.00001 -0.00004 -0.00005 0.00585 D22 -3.11683 -0.00001 -0.00005 -0.00009 -0.00013 -3.11696 D23 3.13958 0.00000 0.00001 -0.00001 0.00000 3.13958 D24 0.01684 -0.00000 -0.00003 -0.00005 -0.00008 0.01677 D25 -0.02432 -0.00000 0.00004 0.00006 0.00011 -0.02421 D26 3.13573 -0.00001 0.00000 0.00002 0.00003 3.13576 D27 3.09791 0.00000 0.00008 0.00011 0.00019 3.09810 D28 -0.02522 -0.00000 0.00004 0.00007 0.00011 -0.02511 D29 -0.03487 -0.00004 0.00006 0.00005 0.00011 -0.03477 D30 3.06736 0.00005 0.00014 0.00003 0.00017 3.06753 D31 3.08774 -0.00003 0.00010 0.00009 0.00019 3.08793 D32 -0.09321 0.00005 0.00018 0.00007 0.00025 -0.09296 D33 0.02948 0.00004 -0.00004 -0.00000 -0.00004 0.02944 D34 -3.12130 0.00003 -0.00003 0.00003 -0.00000 -3.12130 D35 -3.07149 -0.00005 -0.00012 0.00002 -0.00011 -3.07160 D36 0.06091 -0.00005 -0.00011 0.00005 -0.00006 0.06085 D37 3.03687 -0.00030 0.00000 0.00000 0.00000 3.03687 D38 -0.13104 -0.00005 0.00008 -0.00024 -0.00016 -0.13119 D39 -0.14457 -0.00022 0.00008 -0.00002 0.00006 -0.14451 D40 2.97071 0.00003 0.00016 -0.00026 -0.00010 2.97061 D41 -0.00485 -0.00001 -0.00000 -0.00004 -0.00004 -0.00489 D42 3.13332 -0.00001 0.00001 -0.00012 -0.00011 3.13321 D43 -3.13788 -0.00001 -0.00001 -0.00007 -0.00008 -3.13796 D44 0.00029 -0.00001 0.00000 -0.00015 -0.00015 0.00014 D45 -3.13380 0.00001 -0.00001 0.00004 0.00003 -3.13376 D46 0.01432 0.00000 -0.00001 0.00003 0.00002 0.01434 D47 -0.00120 0.00000 0.00000 0.00007 0.00007 -0.00113 D48 -3.13627 0.00000 0.00000 0.00006 0.00006 -3.13621 D49 -0.01467 -0.00001 0.00003 0.00003 0.00006 -0.01460 D50 3.13351 0.00000 0.00002 -0.00004 -0.00003 3.13349 D51 3.13036 -0.00001 0.00002 0.00012 0.00013 3.13049 D52 -0.00465 -0.00000 0.00000 0.00004 0.00005 -0.00460 D53 0.00091 0.00000 -0.00000 0.00012 0.00011 0.00102 D54 -3.14118 0.00000 -0.00000 0.00008 0.00008 -3.14111 D55 3.13906 0.00001 0.00001 0.00003 0.00004 3.13909 D56 -0.00304 0.00000 0.00001 -0.00000 0.00001 -0.00303 D57 -0.00120 0.00000 0.00000 0.00000 0.00001 -0.00119 D58 3.14032 -0.00000 0.00000 -0.00004 -0.00004 3.14028 D59 3.14091 0.00000 0.00000 0.00004 0.00004 3.14095 D60 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D61 0.00028 -0.00000 0.00000 -0.00009 -0.00009 0.00019 D62 3.14012 0.00000 -0.00000 0.00003 0.00002 3.14014 D63 -3.14124 -0.00000 0.00000 -0.00005 -0.00004 -3.14128 D64 -0.00140 0.00000 -0.00000 0.00007 0.00007 -0.00133 D65 0.00096 0.00000 -0.00000 0.00005 0.00005 0.00100 D66 3.13590 0.00000 -0.00000 0.00006 0.00006 3.13596 D67 -3.13889 -0.00000 -0.00000 -0.00006 -0.00007 -3.13895 D68 -0.00394 0.00000 0.00000 -0.00005 -0.00005 -0.00400 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000763 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.022188D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4294 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4458 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3964 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3674 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4209 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3724 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4342 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0821 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4306 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4293 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4796 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4448 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4314 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3968 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4288 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4208 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3738 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0869 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0798 -DE/DX = 0.0 ! ! R27 R(20,21) 1.223 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1043 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.3234 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.2725 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.4031 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.075 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.0875 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8366 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2373 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.7641 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.9961 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.3356 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3944 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.2685 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.7564 -DE/DX = 0.0 ! ! A14 A(4,5,23) 117.7675 -DE/DX = 0.0 ! ! A15 A(6,5,23) 120.4672 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.2526 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2552 -DE/DX = 0.0 ! ! A18 A(5,6,7) 124.4839 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2411 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.2852 -DE/DX = 0.0 ! ! A21 A(8,7,20) 121.4341 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.1803 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.8277 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.9901 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5511 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.1096 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.339 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3388 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.7939 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8663 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8454 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2312 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.9233 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.4283 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.5854 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.9863 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.5237 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.2729 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2033 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.1028 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.4782 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.418 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.463 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.8251 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.6958 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.6612 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.6893 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 178.9796 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) -0.6699 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5426 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.4567 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -178.1014 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.8993 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) -179.1174 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 0.5056 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.5268 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) -179.8503 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.4543 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.8894 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.1855 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.2495 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.6306 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -178.915 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.93 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.5244 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3383 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -178.581 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8845 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.9651 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -1.3933 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.6644 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 177.4973 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.445 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -1.9982 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) 175.7469 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 176.9146 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) -5.3404 -DE/DX = 0.0001 ! ! D33 D(6,7,8,9) 1.6892 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) -178.8372 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) -175.9836 -DE/DX = 0.0 ! ! D36 D(20,7,8,15) 3.4901 -DE/DX = 0.0 ! ! D37 D(6,7,20,21) 174.0 -DE/DX = -0.0003 ! ! D38 D(6,7,20,22) -7.508 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) -8.2832 -DE/DX = -0.0002 ! ! D40 D(8,7,20,22) 170.2089 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -0.2781 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 179.526 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) -179.7874 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) 0.0166 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.5533 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 0.8204 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -0.069 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -179.6952 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.8403 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) 179.537 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.3562 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) -0.2665 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.0521 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.9766 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.8546 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) -0.1741 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.0687 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9269 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.9608 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.0436 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0158 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.9156 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9798 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.08 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0549 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 179.6739 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.845 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.2259 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00870477 RMS(Int)= 0.00575453 Iteration 2 RMS(Cart)= 0.00019045 RMS(Int)= 0.00575119 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00575119 Iteration 1 RMS(Cart)= 0.00370378 RMS(Int)= 0.00244716 Iteration 2 RMS(Cart)= 0.00157738 RMS(Int)= 0.00272985 Iteration 3 RMS(Cart)= 0.00067167 RMS(Int)= 0.00299396 Iteration 4 RMS(Cart)= 0.00028600 RMS(Int)= 0.00312546 Iteration 5 RMS(Cart)= 0.00012178 RMS(Int)= 0.00318440 Iteration 6 RMS(Cart)= 0.00005185 RMS(Int)= 0.00320998 Iteration 7 RMS(Cart)= 0.00002208 RMS(Int)= 0.00322097 Iteration 8 RMS(Cart)= 0.00000940 RMS(Int)= 0.00322566 Iteration 9 RMS(Cart)= 0.00000400 RMS(Int)= 0.00322766 Iteration 10 RMS(Cart)= 0.00000170 RMS(Int)= 0.00322851 Iteration 11 RMS(Cart)= 0.00000073 RMS(Int)= 0.00322888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004247 0.044166 -0.014959 2 6 0 -0.004371 0.092447 1.413665 3 6 0 1.166538 0.132708 2.118632 4 6 0 2.400976 0.116688 1.415204 5 6 0 2.440570 0.073909 0.044028 6 6 0 1.243420 0.050540 -0.745553 7 6 0 1.217926 0.010089 -2.175498 8 6 0 -0.029439 -0.063898 -2.869802 9 6 0 -1.259304 -0.075519 -2.111569 10 6 0 -1.209516 -0.014917 -0.717192 11 1 0 -2.143017 -0.015776 -0.157449 12 6 0 -2.516942 -0.141965 -2.786370 13 6 0 -2.578302 -0.195724 -4.152181 14 6 0 -1.374091 -0.183456 -4.905985 15 6 0 -0.145059 -0.119616 -4.295425 16 1 0 0.759079 -0.117424 -4.885708 17 1 0 -1.425662 -0.227467 -5.990756 18 1 0 -3.536889 -0.247096 -4.660896 19 1 0 -3.423256 -0.148365 -2.185640 20 6 0 2.500293 0.132816 -2.903382 21 8 0 2.670581 0.119777 -4.114657 22 1 0 3.372352 0.364386 -2.266755 23 1 0 3.412011 0.039285 -0.431335 24 1 0 3.333196 0.130891 1.973440 25 1 0 1.160540 0.167776 3.204155 26 1 0 -0.963500 0.091162 1.925805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429440 0.000000 3 C 2.435321 1.367343 0.000000 4 C 2.799236 2.405469 1.420882 0.000000 5 C 2.445710 2.802496 2.435282 1.372415 0.000000 6 C 1.445850 2.494186 2.866395 2.452179 1.434278 7 C 2.482498 3.792477 4.296187 3.782077 2.534803 8 C 2.856999 4.286393 5.133565 4.929585 3.822348 9 C 2.446480 3.745710 4.880846 5.086523 4.284623 10 C 1.396172 2.450399 3.702610 4.195246 3.729675 11 H 2.144349 2.655922 4.019421 4.810266 4.588890 12 C 3.745530 4.899822 6.140237 6.473487 5.712677 13 C 4.878515 6.138958 7.311278 7.475733 6.547514 14 C 5.084331 6.472267 7.476630 7.368762 6.254639 15 C 4.285911 5.714759 6.551647 6.256949 5.055074 16 H 4.932847 6.348938 7.020639 6.515530 5.212132 17 H 6.148524 7.546381 8.521232 8.343251 7.173367 18 H 5.843724 7.035216 8.260052 8.503503 7.613761 19 H 4.054448 4.970087 6.298569 6.852591 6.277363 20 C 3.824077 4.991179 5.196107 4.319758 2.948603 21 O 4.895707 6.141536 6.412192 5.536430 4.165293 22 H 4.071186 5.002170 4.914358 3.815986 2.508448 23 H 3.441543 3.883107 3.399002 2.106630 1.082066 24 H 3.885843 3.384402 2.171518 1.086675 2.126654 25 H 3.425595 2.137415 1.086106 2.177530 3.410820 26 H 2.165396 1.087298 2.139152 3.403096 3.889611 6 7 8 9 10 6 C 0.000000 7 C 1.430744 0.000000 8 C 2.479052 1.429494 0.000000 9 C 2.854035 2.479533 1.444860 0.000000 10 C 2.453974 2.831918 2.455343 1.396581 0.000000 11 H 3.437765 3.920349 3.438952 2.145485 1.088456 12 C 4.282793 3.787548 2.490125 1.428784 2.450918 13 C 5.125555 4.284972 2.856322 2.432756 3.702082 14 C 4.920906 3.769824 2.443036 2.798855 4.195412 15 C 3.815549 2.523617 1.431388 2.452083 3.734673 16 H 4.171772 2.751734 2.165296 3.430959 4.611118 17 H 5.891811 4.647707 3.422944 3.885725 5.282270 18 H 6.186263 5.371370 3.942560 3.422850 4.585125 19 H 4.887871 4.643897 3.463121 2.166445 2.659848 20 C 2.498544 1.479643 2.537591 3.847719 4.308589 21 O 3.659568 2.425402 2.978844 4.415257 5.159076 22 H 2.635319 2.185270 3.481275 4.655087 4.851653 23 H 2.191266 2.803028 4.219046 4.965637 4.630677 24 H 3.430239 4.658610 5.899343 6.149874 5.281760 25 H 3.952317 5.382269 6.193761 5.845661 4.585575 26 H 3.465300 4.646060 4.888185 4.051625 2.656541 11 12 13 14 15 11 H 0.000000 12 C 2.658377 0.000000 13 C 4.022405 1.368245 0.000000 14 C 4.813311 2.408443 1.420738 0.000000 15 C 4.596245 2.811330 2.438644 1.373820 0.000000 16 H 5.548778 3.891033 3.417939 2.134289 1.079771 17 H 5.881062 3.386192 2.170241 1.086887 2.127375 18 H 4.719896 2.136631 1.086425 2.177570 3.413844 19 H 2.402114 1.087347 2.140905 3.405963 3.898537 20 C 5.396532 5.026116 5.240187 4.372791 2.999899 21 O 6.232865 5.361273 5.258491 4.132497 2.831575 22 H 5.917179 5.933816 6.267283 5.458424 4.089247 23 H 5.562049 6.382125 7.055762 6.555828 5.254444 24 H 5.878019 7.546810 8.519138 8.341694 7.173540 25 H 4.716732 7.036063 8.259948 8.504239 7.617800 26 H 2.396381 4.967103 6.295379 6.849624 6.278373 16 17 18 19 20 16 H 0.000000 17 H 2.450782 0.000000 18 H 4.303801 2.495234 0.000000 19 H 4.978279 4.298319 2.479829 0.000000 20 C 2.650295 5.007475 6.299266 5.973496 0.000000 21 O 2.074759 4.518798 6.242248 6.397489 1.223256 22 H 3.730985 6.102410 7.337808 6.815408 1.104267 23 H 5.186911 7.374374 8.139927 7.059297 2.636473 24 H 7.330461 9.284587 9.557999 7.938865 4.947436 25 H 8.104838 9.559866 9.170440 7.082444 6.252852 26 H 7.029047 7.936438 7.079645 4.797056 5.943117 21 22 23 24 25 21 O 0.000000 22 H 1.991747 0.000000 23 H 3.758065 1.864411 0.000000 24 H 6.124060 4.246800 2.407810 0.000000 25 H 7.473121 5.904374 4.278133 2.497289 0.000000 26 H 7.049436 6.037535 4.970302 4.297143 2.480241 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9718566 0.4414241 0.3036844 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3458322522 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000800 -0.008907 -0.000316 Rot= 0.999997 -0.001433 -0.000201 -0.002050 Ang= -0.29 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) = -652.845262197 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147572 0.000171093 0.000054359 2 6 0.000006100 0.000023419 0.000005401 3 6 -0.000017552 0.000020566 0.000028188 4 6 0.000024079 -0.000026650 -0.000013662 5 6 -0.000004862 -0.000197305 0.000049536 6 6 0.000367446 -0.001468567 0.000020445 7 6 -0.000274601 -0.000322489 0.000401065 8 6 0.000111869 -0.000388584 -0.000228249 9 6 0.000040268 0.000029680 -0.000165089 10 6 -0.000088401 0.000099577 0.000058058 11 1 -0.000000205 -0.000049015 0.000004562 12 6 0.000019837 -0.000007557 0.000035380 13 6 -0.000010213 0.000104660 -0.000072337 14 6 -0.000086072 -0.000078155 0.000029643 15 6 0.000015605 -0.000612580 -0.000020505 16 1 -0.000113776 0.000227201 0.000039778 17 1 0.000000625 -0.000009344 -0.000002495 18 1 -0.000005501 0.000008169 0.000003104 19 1 0.000005898 -0.000033218 0.000007879 20 6 -0.001742477 0.009796505 -0.000760950 21 8 0.000946636 -0.004075940 0.000302377 22 1 0.000671327 -0.003219520 0.000236438 23 1 -0.000012886 -0.000012612 -0.000006367 24 1 0.000002100 0.000012285 0.000000583 25 1 -0.000001989 0.000002524 -0.000000992 26 1 -0.000000827 0.000005858 -0.000006151 ------------------------------------------------------------------- Cartesian Forces: Max 0.009796505 RMS 0.001298600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004179453 RMS 0.000611736 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00397 0.01348 0.01583 0.01674 0.01771 Eigenvalues --- 0.01860 0.01913 0.01940 0.02014 0.02061 Eigenvalues --- 0.02093 0.02136 0.02151 0.02175 0.02213 Eigenvalues --- 0.02219 0.02272 0.02406 0.02492 0.02576 Eigenvalues --- 0.02778 0.04371 0.13900 0.14026 0.14935 Eigenvalues --- 0.15091 0.15649 0.15887 0.15939 0.15999 Eigenvalues --- 0.16027 0.16268 0.19179 0.21212 0.21421 Eigenvalues --- 0.21765 0.22215 0.22492 0.23139 0.24203 Eigenvalues --- 0.24753 0.25301 0.29512 0.30564 0.32951 Eigenvalues --- 0.33524 0.35006 0.35127 0.35138 0.35184 Eigenvalues --- 0.35197 0.35229 0.35272 0.35665 0.36078 Eigenvalues --- 0.36915 0.37918 0.39081 0.39353 0.40600 Eigenvalues --- 0.41000 0.41488 0.44085 0.46131 0.48436 Eigenvalues --- 0.48904 0.49393 0.50680 0.53210 0.72880 Eigenvalues --- 0.852701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.42037128D-04 EMin= 3.97320860D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02771807 RMS(Int)= 0.00122589 Iteration 2 RMS(Cart)= 0.00123731 RMS(Int)= 0.00018878 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00018878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018878 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70125 0.00001 0.00000 0.00008 0.00008 2.70132 R2 2.73226 -0.00009 0.00000 0.00104 0.00105 2.73331 R3 2.63838 0.00011 0.00000 -0.00007 -0.00010 2.63828 R4 2.58390 0.00000 0.00000 -0.00035 -0.00036 2.58354 R5 2.05470 -0.00000 0.00000 -0.00000 -0.00000 2.05469 R6 2.68508 0.00002 0.00000 -0.00026 -0.00027 2.68481 R7 2.05244 -0.00000 0.00000 -0.00006 -0.00006 2.05238 R8 2.59349 0.00000 0.00000 -0.00007 -0.00006 2.59342 R9 2.05352 0.00000 0.00000 0.00005 0.00005 2.05357 R10 2.71039 0.00002 0.00000 0.00074 0.00075 2.71114 R11 2.04481 -0.00001 0.00000 -0.00060 -0.00060 2.04421 R12 2.70371 -0.00001 0.00000 0.00157 0.00160 2.70531 R13 2.70135 0.00017 0.00000 0.00141 0.00144 2.70280 R14 2.79612 0.00021 0.00000 -0.00034 -0.00034 2.79578 R15 2.73039 0.00002 0.00000 -0.00038 -0.00038 2.73001 R16 2.70493 0.00005 0.00000 -0.00022 -0.00021 2.70472 R17 2.63916 0.00017 0.00000 0.00008 0.00005 2.63920 R18 2.70001 -0.00001 0.00000 -0.00025 -0.00025 2.69977 R19 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R20 2.58561 0.00000 0.00000 0.00011 0.00011 2.58572 R21 2.05479 -0.00000 0.00000 0.00002 0.00002 2.05481 R22 2.68481 -0.00006 0.00000 -0.00054 -0.00055 2.68426 R23 2.05305 0.00000 0.00000 -0.00000 -0.00000 2.05304 R24 2.59614 0.00007 0.00000 0.00059 0.00059 2.59674 R25 2.05392 0.00000 0.00000 0.00002 0.00002 2.05394 R26 2.04047 -0.00012 0.00000 -0.00044 -0.00044 2.04003 R27 2.31162 -0.00012 0.00000 0.00021 0.00021 2.31183 R28 2.08676 -0.00001 0.00000 -0.00169 -0.00169 2.08507 A1 2.10011 0.00003 0.00000 0.00157 0.00157 2.10168 A2 2.09906 0.00002 0.00000 -0.00250 -0.00252 2.09655 A3 2.08400 -0.00005 0.00000 0.00094 0.00095 2.08495 A4 2.11321 0.00000 0.00000 0.00034 0.00034 2.11354 A5 2.06098 -0.00001 0.00000 -0.00073 -0.00073 2.06025 A6 2.10899 0.00000 0.00000 0.00040 0.00040 2.10939 A7 2.08105 -0.00002 0.00000 -0.00117 -0.00118 2.07987 A8 2.10775 0.00001 0.00000 0.00056 0.00056 2.10831 A9 2.09435 0.00001 0.00000 0.00064 0.00064 2.09499 A10 2.11769 -0.00001 0.00000 0.00083 0.00083 2.11851 A11 2.08384 0.00000 0.00000 0.00021 0.00020 2.08404 A12 2.08163 0.00000 0.00000 -0.00100 -0.00101 2.08062 A13 2.12520 0.00001 0.00000 0.00120 0.00120 2.12641 A14 2.05535 0.00001 0.00000 -0.00344 -0.00345 2.05189 A15 2.10247 -0.00002 0.00000 0.00238 0.00236 2.10483 A16 2.02880 -0.00001 0.00000 -0.00255 -0.00259 2.02621 A17 2.08234 -0.00005 0.00000 -0.00179 -0.00174 2.08060 A18 2.17188 0.00007 0.00000 0.00453 0.00446 2.17634 A19 2.09721 0.00023 0.00000 0.00067 0.00056 2.09778 A20 2.06448 -0.00056 0.00000 0.00195 0.00169 2.06616 A21 2.11954 0.00037 0.00000 -0.00038 -0.00065 2.11889 A22 2.08092 -0.00024 0.00000 0.00007 0.00013 2.08104 A23 2.16065 0.00033 0.00000 0.00118 0.00113 2.16178 A24 2.04159 -0.00010 0.00000 -0.00121 -0.00124 2.04036 A25 2.08663 0.00004 0.00000 -0.00032 -0.00032 2.08631 A26 2.09643 0.00006 0.00000 0.00120 0.00121 2.09764 A27 2.10011 -0.00010 0.00000 -0.00087 -0.00088 2.09923 A28 2.13505 0.00005 0.00000 0.00044 0.00043 2.13548 A29 2.07345 -0.00003 0.00000 -0.00017 -0.00016 2.07328 A30 2.07468 -0.00002 0.00000 -0.00027 -0.00027 2.07442 A31 2.10918 0.00003 0.00000 -0.00009 -0.00009 2.10910 A32 2.06351 -0.00002 0.00000 -0.00020 -0.00020 2.06331 A33 2.11050 -0.00001 0.00000 0.00029 0.00029 2.11078 A34 2.08435 -0.00005 0.00000 -0.00077 -0.00077 2.08358 A35 2.10463 0.00002 0.00000 0.00019 0.00020 2.10483 A36 2.09420 0.00003 0.00000 0.00057 0.00057 2.09477 A37 2.12101 0.00003 0.00000 0.00054 0.00054 2.12155 A38 2.08171 -0.00001 0.00000 0.00021 0.00020 2.08191 A39 2.08047 -0.00001 0.00000 -0.00074 -0.00075 2.07972 A40 2.11380 0.00003 0.00000 0.00033 0.00034 2.11413 A41 2.06776 0.00000 0.00000 0.00016 0.00015 2.06791 A42 2.10161 -0.00003 0.00000 -0.00045 -0.00046 2.10114 A43 2.22292 0.00086 0.00000 0.00453 0.00326 2.22618 A44 2.00228 0.00014 0.00000 0.00581 0.00454 2.00681 A45 2.05236 -0.00033 0.00000 -0.00108 -0.00235 2.05001 D1 -0.01085 -0.00003 0.00000 0.00250 0.00250 -0.00836 D2 3.13608 -0.00000 0.00000 0.00135 0.00135 3.13744 D3 3.12632 -0.00012 0.00000 0.00385 0.00384 3.13015 D4 -0.00993 -0.00008 0.00000 0.00271 0.00270 -0.00723 D5 0.02573 0.00007 0.00000 -0.00842 -0.00840 0.01733 D6 -3.13478 0.00013 0.00000 0.00176 0.00174 -3.13303 D7 -3.11148 0.00015 0.00000 -0.00976 -0.00973 -3.12121 D8 0.01120 0.00021 0.00000 0.00042 0.00042 0.01162 D9 -3.13142 0.00020 0.00000 -0.00173 -0.00172 -3.13314 D10 0.00796 -0.00000 0.00000 -0.00277 -0.00276 0.00521 D11 0.00579 0.00012 0.00000 -0.00039 -0.00039 0.00540 D12 -3.13801 -0.00008 0.00000 -0.00142 -0.00142 -3.13944 D13 -0.00772 -0.00002 0.00000 0.00314 0.00314 -0.00457 D14 -3.13995 0.00001 0.00000 -0.00040 -0.00040 -3.14035 D15 3.12838 -0.00005 0.00000 0.00432 0.00431 3.13270 D16 -0.00385 -0.00002 0.00000 0.00078 0.00077 -0.00308 D17 0.01043 0.00004 0.00000 -0.00255 -0.00254 0.00789 D18 -3.12288 0.00001 0.00000 -0.00682 -0.00682 -3.12970 D19 -3.14045 0.00001 0.00000 0.00097 0.00097 -3.13948 D20 0.00942 -0.00002 0.00000 -0.00330 -0.00331 0.00612 D21 0.00592 -0.00000 0.00000 -0.00387 -0.00387 0.00204 D22 -3.11605 -0.00004 0.00000 -0.01226 -0.01226 -3.12831 D23 3.13924 0.00003 0.00000 0.00041 0.00040 3.13964 D24 0.01727 -0.00002 0.00000 -0.00799 -0.00799 0.00929 D25 -0.02346 -0.00005 0.00000 0.00915 0.00914 -0.01433 D26 3.13813 -0.00012 0.00000 -0.00153 -0.00155 3.13657 D27 3.09798 -0.00001 0.00000 0.01771 0.01771 3.11570 D28 -0.02361 -0.00007 0.00000 0.00703 0.00702 -0.01659 D29 -0.02252 -0.00049 0.00000 0.00021 0.00021 -0.02231 D30 3.05286 0.00018 0.00000 0.03813 0.03815 3.09101 D31 3.09850 -0.00042 0.00000 0.01119 0.01121 3.10971 D32 -0.10930 0.00026 0.00000 0.04911 0.04915 -0.06015 D33 0.01714 0.00044 0.00000 -0.00085 -0.00085 0.01629 D34 -3.13201 0.00047 0.00000 0.00546 0.00545 -3.12655 D35 -3.05611 -0.00023 0.00000 -0.04008 -0.04005 -3.09617 D36 0.07792 -0.00019 0.00000 -0.03377 -0.03374 0.04418 D37 3.14159 -0.00418 0.00000 0.00000 0.00000 3.14159 D38 -0.11748 0.00279 0.00000 0.09621 0.09622 -0.02127 D39 -0.06710 -0.00350 0.00000 0.03847 0.03847 -0.02863 D40 2.95701 0.00347 0.00000 0.13468 0.13469 3.09170 D41 -0.00036 -0.00010 0.00000 0.00091 0.00091 0.00054 D42 3.13588 -0.00005 0.00000 0.00222 0.00222 3.13809 D43 -3.13491 -0.00014 0.00000 -0.00498 -0.00498 -3.13989 D44 0.00133 -0.00009 0.00000 -0.00367 -0.00367 -0.00234 D45 -3.13614 0.00004 0.00000 -0.00441 -0.00441 -3.14055 D46 0.01282 -0.00010 0.00000 -0.01093 -0.01093 0.00189 D47 -0.00195 0.00007 0.00000 0.00177 0.00177 -0.00018 D48 -3.13617 -0.00007 0.00000 -0.00475 -0.00475 -3.14093 D49 -0.01125 -0.00018 0.00000 -0.00028 -0.00029 -0.01153 D50 3.13256 0.00003 0.00000 0.00075 0.00075 3.13331 D51 3.13571 -0.00023 0.00000 -0.00160 -0.00160 3.13411 D52 -0.00367 -0.00003 0.00000 -0.00057 -0.00057 -0.00424 D53 0.00031 0.00003 0.00000 0.00249 0.00248 0.00279 D54 -3.14098 -0.00000 0.00000 0.00089 0.00089 -3.14009 D55 3.13651 0.00009 0.00000 0.00381 0.00380 3.14031 D56 -0.00479 0.00005 0.00000 0.00221 0.00221 -0.00257 D57 -0.00137 0.00004 0.00000 0.00073 0.00073 -0.00065 D58 3.14059 -0.00000 0.00000 -0.00060 -0.00060 3.13999 D59 3.13991 0.00007 0.00000 0.00236 0.00236 -3.14091 D60 -0.00131 0.00003 0.00000 0.00103 0.00103 -0.00028 D61 0.00076 -0.00005 0.00000 -0.00271 -0.00271 -0.00195 D62 3.14031 -0.00001 0.00000 0.00010 0.00010 3.14041 D63 -3.14120 -0.00002 0.00000 -0.00139 -0.00139 3.14060 D64 -0.00165 0.00003 0.00000 0.00142 0.00142 -0.00023 D65 0.00095 -0.00000 0.00000 0.00140 0.00140 0.00235 D66 3.13503 0.00014 0.00000 0.00805 0.00805 -3.14010 D67 -3.13859 -0.00005 0.00000 -0.00141 -0.00141 -3.14000 D68 -0.00451 0.00009 0.00000 0.00524 0.00524 0.00073 Item Value Threshold Converged? Maximum Force 0.003345 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.268498 0.001800 NO RMS Displacement 0.027770 0.001200 NO Predicted change in Energy=-3.333993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002483 0.041864 -0.016109 2 6 0 -0.005482 0.082632 1.412786 3 6 0 1.163371 0.131264 2.120263 4 6 0 2.398285 0.135526 1.417787 5 6 0 2.440539 0.101138 0.046488 6 6 0 1.245703 0.061755 -0.746670 7 6 0 1.218212 0.030636 -2.177657 8 6 0 -0.030003 -0.047055 -2.871602 9 6 0 -1.258874 -0.073016 -2.112496 10 6 0 -1.207811 -0.021310 -0.717783 11 1 0 -2.140705 -0.033662 -0.157167 12 6 0 -2.517233 -0.146060 -2.784991 13 6 0 -2.580802 -0.195721 -4.150914 14 6 0 -1.377763 -0.173328 -4.905812 15 6 0 -0.148008 -0.100551 -4.297002 16 1 0 0.754373 -0.083308 -4.889296 17 1 0 -1.430023 -0.213967 -5.990693 18 1 0 -3.539841 -0.252711 -4.658172 19 1 0 -3.422117 -0.162335 -2.182276 20 6 0 2.502043 0.117394 -2.907771 21 8 0 2.673138 0.106420 -4.119065 22 1 0 3.395373 0.222303 -2.268725 23 1 0 3.414443 0.093890 -0.424299 24 1 0 3.329917 0.162857 1.976564 25 1 0 1.155436 0.160939 3.205901 26 1 0 -0.965802 0.069822 1.922527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429480 0.000000 3 C 2.435424 1.367152 0.000000 4 C 2.797949 2.404354 1.420741 0.000000 5 C 2.444543 2.801808 2.435694 1.372380 0.000000 6 C 1.446404 2.495827 2.868957 2.453317 1.434672 7 C 2.482441 3.793601 4.299447 3.785603 2.538873 8 C 2.857010 4.286421 5.135626 4.932421 3.826329 9 C 2.446743 3.744707 4.881111 5.087356 4.286863 10 C 1.396120 2.448616 3.701389 4.193946 3.729552 11 H 2.144200 2.652820 4.016317 4.807446 4.587749 12 C 3.745129 4.897196 6.138833 6.473403 5.714707 13 C 4.878605 6.137142 7.311184 7.477397 6.551349 14 C 5.083984 6.470962 7.477691 7.371691 6.259396 15 C 4.285733 5.714503 6.553986 6.260842 5.060351 16 H 4.933199 6.349894 7.024759 6.521475 5.219113 17 H 6.148087 7.545117 8.522469 8.346476 7.178307 18 H 5.843666 7.032829 8.259226 8.504666 7.617348 19 H 4.053131 4.965669 6.294818 6.850274 6.277542 20 C 3.826234 4.995609 5.203207 4.326840 2.954944 21 O 4.898711 6.146295 6.419441 5.543746 4.172045 22 H 4.080719 5.013866 4.924768 3.819958 2.507310 23 H 3.441615 3.882125 3.397575 2.104184 1.081750 24 H 3.884621 3.383662 2.171537 1.086700 2.126028 25 H 3.425829 2.137551 1.086073 2.177768 3.411298 26 H 2.164965 1.087297 2.139217 3.402376 3.888915 6 7 8 9 10 6 C 0.000000 7 C 1.431589 0.000000 8 C 2.480847 1.430258 0.000000 9 C 2.855967 2.480109 1.444659 0.000000 10 C 2.455089 2.831875 2.454961 1.396605 0.000000 11 H 3.438659 3.920311 3.438517 2.145341 1.088455 12 C 4.284580 3.788618 2.490706 1.428654 2.450204 13 C 5.128090 4.286897 2.857501 2.432632 3.701610 14 C 4.923037 3.771408 2.443442 2.797644 4.194232 15 C 3.817542 2.524953 1.431276 2.450887 3.733667 16 H 4.174182 2.753383 2.165098 3.429853 4.610373 17 H 5.893666 4.648895 3.422958 3.884529 5.281105 18 H 6.188713 5.373296 3.943741 3.422802 4.584603 19 H 4.888734 4.644342 3.463365 2.166211 2.658530 20 C 2.500368 1.479465 2.537638 3.848793 4.310255 21 O 3.662323 2.427266 2.981055 4.418058 5.162054 22 H 2.638846 2.187478 3.488441 4.666223 4.863545 23 H 2.192804 2.810995 4.227691 4.971695 4.632994 24 H 3.430769 4.662009 5.902359 6.150858 5.280568 25 H 3.954846 5.385500 6.195529 5.845423 4.584042 26 H 3.466328 4.645746 4.886006 4.048173 2.652943 11 12 13 14 15 11 H 0.000000 12 C 2.657041 0.000000 13 C 4.021189 1.368303 0.000000 14 C 4.811571 2.407699 1.420449 0.000000 15 C 4.594948 2.810956 2.439034 1.374134 0.000000 16 H 5.547701 3.890430 3.417782 2.134100 1.079537 17 H 5.879422 3.385728 2.170117 1.086899 2.127208 18 H 4.718539 2.136799 1.086423 2.177661 3.414401 19 H 2.399925 1.087358 2.141136 3.405459 3.898163 20 C 5.398495 5.027684 5.242018 4.373737 3.000038 21 O 6.236132 5.365021 5.262717 4.136065 2.834319 22 H 5.930629 5.946523 6.279494 5.467503 4.095570 23 H 5.563030 6.388679 7.065019 6.566628 5.265614 24 H 5.875299 7.546986 8.521218 8.345200 7.177950 25 H 4.713029 7.033743 8.258899 8.504629 7.619770 26 H 2.390864 4.961277 6.290105 6.845074 6.275377 16 17 18 19 20 16 H 0.000000 17 H 2.449843 0.000000 18 H 4.303765 2.495685 0.000000 19 H 4.977678 4.298272 2.480341 0.000000 20 C 2.649731 5.007529 6.301210 5.974969 0.000000 21 O 2.076274 4.521236 6.246657 6.401212 1.223367 22 H 3.733052 6.109650 7.350667 6.828880 1.103370 23 H 5.200343 7.385687 8.149103 7.063617 2.645876 24 H 7.337170 9.288499 9.559603 7.936729 4.954207 25 H 8.108806 9.560465 9.168445 7.077496 6.260370 26 H 7.027331 7.931903 7.073564 4.789236 5.946427 21 22 23 24 25 21 O 0.000000 22 H 1.989676 0.000000 23 H 3.768419 1.848989 0.000000 24 H 6.131169 4.246209 2.403340 0.000000 25 H 7.480743 5.915456 4.276209 2.497928 0.000000 26 H 7.052947 6.050594 4.969378 4.297067 2.480928 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9706847 0.4412591 0.3034112 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1251724604 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000131 0.006086 -0.000927 Rot= 1.000000 0.000060 -0.000050 -0.000230 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845601368 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008682 0.000019106 -0.000025781 2 6 0.000014517 -0.000055045 0.000002407 3 6 -0.000019266 0.000005968 -0.000017064 4 6 0.000009608 0.000026273 0.000015047 5 6 -0.000019587 0.000012535 -0.000150807 6 6 0.000014806 -0.000529018 0.000088513 7 6 -0.000264615 0.000435216 -0.000061987 8 6 0.000107548 -0.000053936 0.000091904 9 6 0.000016276 0.000125964 0.000099987 10 6 0.000006098 0.000014111 -0.000061934 11 1 0.000011852 -0.000023249 0.000017894 12 6 -0.000010551 -0.000077926 -0.000038579 13 6 -0.000031312 -0.000044903 0.000092115 14 6 0.000216608 0.000099249 -0.000057541 15 6 -0.000090551 -0.000008195 -0.000070758 16 1 0.000070574 0.000011917 -0.000039956 17 1 -0.000020728 -0.000035093 0.000002005 18 1 0.000012682 0.000018275 -0.000014289 19 1 0.000003336 -0.000003716 -0.000014196 20 6 0.000097612 0.000742163 -0.000131635 21 8 -0.000263752 -0.000627154 0.000125760 22 1 0.000085489 -0.000148036 0.000314546 23 1 0.000045657 0.000084713 -0.000214180 24 1 -0.000023105 0.000000238 0.000016869 25 1 0.000006379 -0.000009609 0.000010471 26 1 0.000015743 0.000020153 0.000021190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742163 RMS 0.000159257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660669 RMS 0.000128855 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.39D-04 DEPred=-3.33D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.0773D+00 5.7790D-01 Trust test= 1.02D+00 RLast= 1.93D-01 DXMaxT set to 6.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.01351 0.01591 0.01675 0.01770 Eigenvalues --- 0.01859 0.01913 0.01941 0.02021 0.02059 Eigenvalues --- 0.02092 0.02138 0.02151 0.02175 0.02215 Eigenvalues --- 0.02224 0.02272 0.02405 0.02493 0.02576 Eigenvalues --- 0.02778 0.04395 0.13902 0.14028 0.14938 Eigenvalues --- 0.15091 0.15656 0.15889 0.15939 0.16000 Eigenvalues --- 0.16027 0.16272 0.19183 0.21213 0.21428 Eigenvalues --- 0.21768 0.22221 0.22504 0.23154 0.24203 Eigenvalues --- 0.24766 0.25377 0.29510 0.30560 0.32975 Eigenvalues --- 0.33531 0.35006 0.35127 0.35138 0.35184 Eigenvalues --- 0.35197 0.35229 0.35272 0.35665 0.36081 Eigenvalues --- 0.36914 0.37917 0.39080 0.39350 0.40599 Eigenvalues --- 0.41006 0.41489 0.44083 0.46133 0.48446 Eigenvalues --- 0.48904 0.49395 0.50691 0.53406 0.72926 Eigenvalues --- 0.852671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.03301319D-05 EMin= 3.68931847D-03 Quartic linear search produced a step of 0.08275. Iteration 1 RMS(Cart)= 0.01509358 RMS(Int)= 0.00008949 Iteration 2 RMS(Cart)= 0.00012633 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002020 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70132 0.00002 0.00001 0.00001 0.00002 2.70134 R2 2.73331 -0.00015 0.00009 -0.00006 0.00002 2.73333 R3 2.63828 0.00009 -0.00001 -0.00005 -0.00006 2.63822 R4 2.58354 0.00006 -0.00003 -0.00006 -0.00009 2.58345 R5 2.05469 -0.00000 -0.00000 -0.00000 -0.00001 2.05469 R6 2.68481 0.00007 -0.00002 -0.00001 -0.00003 2.68478 R7 2.05238 0.00001 -0.00001 0.00003 0.00003 2.05241 R8 2.59342 0.00003 -0.00001 -0.00002 -0.00002 2.59340 R9 2.05357 -0.00001 0.00000 -0.00002 -0.00002 2.05355 R10 2.71114 -0.00024 0.00006 -0.00010 -0.00004 2.71110 R11 2.04421 0.00013 -0.00005 0.00002 -0.00003 2.04418 R12 2.70531 -0.00040 0.00013 -0.00007 0.00007 2.70538 R13 2.70280 -0.00034 0.00012 -0.00042 -0.00030 2.70250 R14 2.79578 -0.00022 -0.00003 -0.00004 -0.00007 2.79571 R15 2.73001 -0.00002 -0.00003 -0.00001 -0.00003 2.72997 R16 2.70472 0.00004 -0.00002 0.00031 0.00029 2.70501 R17 2.63920 0.00010 0.00000 -0.00010 -0.00010 2.63910 R18 2.69977 0.00002 -0.00002 0.00010 0.00008 2.69985 R19 2.05688 -0.00000 -0.00000 0.00000 -0.00000 2.05688 R20 2.58572 0.00004 0.00001 -0.00008 -0.00007 2.58565 R21 2.05481 -0.00001 0.00000 -0.00003 -0.00003 2.05478 R22 2.68426 0.00011 -0.00005 0.00019 0.00015 2.68441 R23 2.05304 -0.00001 -0.00000 -0.00000 -0.00000 2.05304 R24 2.59674 -0.00015 0.00005 -0.00031 -0.00026 2.59648 R25 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R26 2.04003 0.00008 -0.00004 0.00003 -0.00000 2.04003 R27 2.31183 -0.00016 0.00002 -0.00023 -0.00021 2.31162 R28 2.08507 0.00024 -0.00014 0.00030 0.00016 2.08522 A1 2.10168 -0.00013 0.00013 -0.00006 0.00007 2.10175 A2 2.09655 0.00024 -0.00021 0.00015 -0.00005 2.09649 A3 2.08495 -0.00011 0.00008 -0.00009 -0.00001 2.08494 A4 2.11354 -0.00004 0.00003 -0.00001 0.00002 2.11356 A5 2.06025 0.00005 -0.00006 0.00022 0.00016 2.06040 A6 2.10939 -0.00001 0.00003 -0.00020 -0.00017 2.10922 A7 2.07987 0.00005 -0.00010 0.00007 -0.00003 2.07984 A8 2.10831 -0.00002 0.00005 0.00001 0.00005 2.10836 A9 2.09499 -0.00003 0.00005 -0.00007 -0.00001 2.09498 A10 2.11851 -0.00005 0.00007 -0.00001 0.00006 2.11858 A11 2.08404 -0.00000 0.00002 -0.00019 -0.00017 2.08387 A12 2.08062 0.00005 -0.00008 0.00020 0.00012 2.08074 A13 2.12641 -0.00012 0.00010 -0.00006 0.00003 2.12644 A14 2.05189 0.00023 -0.00029 0.00018 -0.00011 2.05178 A15 2.10483 -0.00012 0.00020 -0.00007 0.00012 2.10495 A16 2.02621 0.00028 -0.00021 0.00019 -0.00004 2.02617 A17 2.08060 0.00008 -0.00014 -0.00008 -0.00022 2.08038 A18 2.17634 -0.00036 0.00037 -0.00008 0.00029 2.17663 A19 2.09778 0.00018 0.00005 0.00039 0.00039 2.09817 A20 2.06616 -0.00029 0.00014 -0.00009 -0.00001 2.06615 A21 2.11889 0.00011 -0.00005 0.00002 -0.00010 2.11880 A22 2.08104 -0.00008 0.00001 -0.00017 -0.00016 2.08089 A23 2.16178 -0.00009 0.00009 0.00005 0.00014 2.16192 A24 2.04036 0.00017 -0.00010 0.00012 0.00002 2.04038 A25 2.08631 -0.00002 -0.00003 0.00004 0.00001 2.08632 A26 2.09764 -0.00013 0.00010 -0.00022 -0.00012 2.09753 A27 2.09923 0.00016 -0.00007 0.00019 0.00011 2.09934 A28 2.13548 -0.00005 0.00004 0.00011 0.00014 2.13562 A29 2.07328 0.00000 -0.00001 -0.00024 -0.00024 2.07304 A30 2.07442 0.00005 -0.00002 0.00012 0.00011 2.07453 A31 2.10910 -0.00001 -0.00001 0.00006 0.00005 2.10914 A32 2.06331 0.00002 -0.00002 0.00003 0.00001 2.06332 A33 2.11078 -0.00000 0.00002 -0.00008 -0.00006 2.11072 A34 2.08358 0.00008 -0.00006 0.00017 0.00010 2.08368 A35 2.10483 -0.00002 0.00002 0.00005 0.00006 2.10489 A36 2.09477 -0.00006 0.00005 -0.00021 -0.00016 2.09461 A37 2.12155 -0.00005 0.00004 -0.00018 -0.00013 2.12142 A38 2.08191 0.00000 0.00002 -0.00012 -0.00010 2.08181 A39 2.07972 0.00005 -0.00006 0.00030 0.00024 2.07996 A40 2.11413 -0.00005 0.00003 0.00006 0.00009 2.11422 A41 2.06791 0.00002 0.00001 0.00024 0.00026 2.06816 A42 2.10114 0.00003 -0.00004 -0.00031 -0.00034 2.10080 A43 2.22618 -0.00030 0.00027 -0.00127 -0.00112 2.22506 A44 2.00681 -0.00006 0.00038 0.00075 0.00100 2.00781 A45 2.05001 0.00038 -0.00019 0.00059 0.00027 2.05028 D1 -0.00836 0.00003 0.00021 0.00433 0.00454 -0.00382 D2 3.13744 0.00001 0.00011 0.00211 0.00223 3.13966 D3 3.13015 0.00001 0.00032 0.00531 0.00562 3.13578 D4 -0.00723 -0.00001 0.00022 0.00309 0.00331 -0.00393 D5 0.01733 -0.00004 -0.00070 -0.00823 -0.00893 0.00840 D6 -3.13303 -0.00001 0.00014 -0.00460 -0.00446 -3.13750 D7 -3.12121 -0.00003 -0.00081 -0.00920 -0.01000 -3.13121 D8 0.01162 0.00001 0.00003 -0.00557 -0.00554 0.00608 D9 -3.13314 0.00002 -0.00014 -0.00362 -0.00376 -3.13690 D10 0.00521 -0.00001 -0.00023 -0.00239 -0.00262 0.00259 D11 0.00540 0.00000 -0.00003 -0.00266 -0.00269 0.00271 D12 -3.13944 -0.00002 -0.00012 -0.00143 -0.00154 -3.14098 D13 -0.00457 0.00001 0.00026 0.00186 0.00212 -0.00245 D14 -3.14035 -0.00001 -0.00003 -0.00067 -0.00070 -3.14105 D15 3.13270 0.00002 0.00036 0.00414 0.00450 3.13720 D16 -0.00308 0.00001 0.00006 0.00161 0.00168 -0.00140 D17 0.00789 -0.00002 -0.00021 -0.00385 -0.00406 0.00383 D18 -3.12970 -0.00002 -0.00056 -0.00522 -0.00578 -3.13548 D19 -3.13948 -0.00001 0.00008 -0.00134 -0.00126 -3.14074 D20 0.00612 -0.00001 -0.00027 -0.00271 -0.00298 0.00314 D21 0.00204 0.00000 -0.00032 -0.00049 -0.00082 0.00123 D22 -3.12831 -0.00003 -0.00101 -0.00537 -0.00638 -3.13470 D23 3.13964 0.00000 0.00003 0.00087 0.00090 3.14054 D24 0.00929 -0.00003 -0.00066 -0.00401 -0.00467 0.00462 D25 -0.01433 0.00003 0.00076 0.00639 0.00715 -0.00718 D26 3.13657 -0.00001 -0.00013 0.00254 0.00241 3.13899 D27 3.11570 0.00007 0.00147 0.01142 0.01288 3.12858 D28 -0.01659 0.00003 0.00058 0.00757 0.00815 -0.00844 D29 -0.02231 -0.00003 0.00002 0.01062 0.01064 -0.01167 D30 3.09101 0.00018 0.00316 0.02332 0.02648 3.11749 D31 3.10971 0.00001 0.00093 0.01459 0.01552 3.12522 D32 -0.06015 0.00022 0.00407 0.02728 0.03135 -0.02880 D33 0.01629 0.00004 -0.00007 -0.00760 -0.00768 0.00861 D34 -3.12655 0.00004 0.00045 -0.00734 -0.00689 -3.13344 D35 -3.09617 -0.00017 -0.00331 -0.02069 -0.02400 -3.12017 D36 0.04418 -0.00017 -0.00279 -0.02042 -0.02321 0.02097 D37 3.14159 -0.00066 0.00000 0.00000 0.00000 3.14159 D38 -0.02127 0.00005 0.00796 0.00453 0.01249 -0.00878 D39 -0.02863 -0.00044 0.00318 0.01286 0.01604 -0.01258 D40 3.09170 0.00026 0.01115 0.01739 0.02853 3.12023 D41 0.00054 -0.00002 0.00008 -0.00053 -0.00045 0.00009 D42 3.13809 0.00003 0.00018 0.00217 0.00235 3.14044 D43 -3.13989 -0.00003 -0.00041 -0.00078 -0.00119 -3.14107 D44 -0.00234 0.00002 -0.00030 0.00192 0.00162 -0.00072 D45 -3.14055 -0.00000 -0.00037 -0.00041 -0.00078 -3.14133 D46 0.00189 -0.00001 -0.00090 -0.00058 -0.00149 0.00040 D47 -0.00018 0.00000 0.00015 -0.00015 -0.00001 -0.00019 D48 -3.14093 -0.00001 -0.00039 -0.00032 -0.00072 3.14154 D49 -0.01153 0.00000 -0.00002 0.00573 0.00571 -0.00582 D50 3.13331 0.00003 0.00006 0.00450 0.00456 3.13787 D51 3.13411 -0.00004 -0.00013 0.00303 0.00290 3.13701 D52 -0.00424 -0.00002 -0.00005 0.00180 0.00176 -0.00248 D53 0.00279 -0.00003 0.00021 -0.00204 -0.00183 0.00096 D54 -3.14009 -0.00002 0.00007 -0.00107 -0.00099 -3.14109 D55 3.14031 0.00002 0.00031 0.00068 0.00099 3.14131 D56 -0.00257 0.00003 0.00018 0.00165 0.00183 -0.00074 D57 -0.00065 0.00001 0.00006 0.00032 0.00038 -0.00027 D58 3.13999 0.00001 -0.00005 0.00102 0.00097 3.14096 D59 -3.14091 0.00000 0.00020 -0.00068 -0.00048 -3.14139 D60 -0.00028 0.00001 0.00009 0.00003 0.00011 -0.00016 D61 -0.00195 0.00002 -0.00022 0.00150 0.00128 -0.00067 D62 3.14041 -0.00001 0.00001 0.00032 0.00033 3.14074 D63 3.14060 0.00001 -0.00012 0.00080 0.00069 3.14128 D64 -0.00023 -0.00002 0.00012 -0.00037 -0.00025 -0.00049 D65 0.00235 -0.00002 0.00012 -0.00157 -0.00145 0.00090 D66 -3.14010 -0.00001 0.00067 -0.00140 -0.00073 -3.14084 D67 -3.14000 0.00001 -0.00012 -0.00040 -0.00051 -3.14051 D68 0.00073 0.00002 0.00043 -0.00023 0.00021 0.00093 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.100626 0.001800 NO RMS Displacement 0.015093 0.001200 NO Predicted change in Energy=-1.148508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002333 0.036158 -0.015821 2 6 0 -0.005359 0.073090 1.413187 3 6 0 1.163097 0.131198 2.120512 4 6 0 2.397618 0.151965 1.417676 5 6 0 2.439962 0.119422 0.046348 6 6 0 1.245599 0.064472 -0.746561 7 6 0 1.217865 0.031451 -2.177538 8 6 0 -0.030252 -0.043194 -2.871671 9 6 0 -1.258888 -0.073838 -2.112395 10 6 0 -1.207470 -0.030082 -0.717474 11 1 0 -2.139989 -0.050241 -0.156461 12 6 0 -2.517227 -0.146868 -2.785023 13 6 0 -2.581010 -0.189948 -4.151122 14 6 0 -1.378215 -0.161146 -4.906338 15 6 0 -0.148560 -0.090106 -4.297431 16 1 0 0.753483 -0.068594 -4.890099 17 1 0 -1.430876 -0.196257 -5.991388 18 1 0 -3.540032 -0.246041 -4.658513 19 1 0 -3.421970 -0.167694 -2.182263 20 6 0 2.503264 0.092517 -2.907417 21 8 0 2.673048 0.076151 -4.118722 22 1 0 3.399817 0.169054 -2.268712 23 1 0 3.413670 0.131240 -0.424713 24 1 0 3.328846 0.192343 1.976318 25 1 0 1.155174 0.158556 3.206226 26 1 0 -0.965376 0.051810 1.923209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429489 0.000000 3 C 2.435401 1.367104 0.000000 4 C 2.797872 2.404275 1.420723 0.000000 5 C 2.444504 2.801783 2.435710 1.372368 0.000000 6 C 1.446415 2.495893 2.869036 2.453309 1.434652 7 C 2.482322 3.793589 4.299556 3.785750 2.539079 8 C 2.857089 4.286508 5.135795 4.932660 3.826648 9 C 2.446764 3.744684 4.881143 5.087477 4.287074 10 C 1.396088 2.448558 3.701319 4.193885 3.729549 11 H 2.144019 2.652481 4.015956 4.807148 4.587577 12 C 3.745220 4.897227 6.138923 6.473615 5.715006 13 C 4.878669 6.137158 7.311283 7.477644 6.551688 14 C 5.084204 6.471167 7.477991 7.372117 6.259895 15 C 4.285967 5.714745 6.554343 6.261316 5.060905 16 H 4.933641 6.350381 7.025409 6.522259 5.219968 17 H 6.148346 7.545355 8.522843 8.347027 7.178948 18 H 5.843760 7.032873 8.259353 8.504949 7.617716 19 H 4.053264 4.965730 6.294922 6.850500 6.277849 20 C 3.826554 4.996117 5.203615 4.326791 2.954565 21 O 4.898271 6.146209 6.419581 5.543763 4.171810 22 H 4.082622 5.016056 4.926423 3.820230 2.506649 23 H 3.441701 3.882141 3.397536 2.104089 1.081733 24 H 3.884554 3.383527 2.171405 1.086691 2.126081 25 H 3.425841 2.137552 1.086087 2.177755 3.411311 26 H 2.165072 1.087294 2.139071 3.402252 3.888895 6 7 8 9 10 6 C 0.000000 7 C 1.431626 0.000000 8 C 2.481024 1.430101 0.000000 9 C 2.856062 2.479846 1.444640 0.000000 10 C 2.455064 2.831577 2.454909 1.396554 0.000000 11 H 3.438544 3.920027 3.438519 2.145362 1.088455 12 C 4.284724 3.788371 2.490643 1.428699 2.450278 13 C 5.128226 4.286666 2.857429 2.432672 3.701635 14 C 4.923317 3.771349 2.443519 2.797852 4.194390 15 C 3.817886 2.525043 1.431429 2.451015 3.733763 16 H 4.174781 2.753843 2.165395 3.430059 4.610599 17 H 5.894040 4.648993 3.423129 3.884733 5.281259 18 H 6.188865 5.373065 3.943667 3.422862 4.584677 19 H 4.888900 4.644110 3.463313 2.166245 2.658675 20 C 2.500361 1.479426 2.537400 3.848834 4.310502 21 O 3.661860 2.426469 2.979465 4.416782 5.161220 22 H 2.639799 2.188186 3.489123 4.667651 4.865500 23 H 2.192846 2.811389 4.228312 4.972235 4.633214 24 H 3.430792 4.662257 5.902712 6.151075 5.280545 25 H 3.954940 5.385628 6.195706 5.845462 4.584004 26 H 3.466445 4.645760 4.886140 4.048215 2.653022 11 12 13 14 15 11 H 0.000000 12 C 2.657251 0.000000 13 C 4.021360 1.368265 0.000000 14 C 4.811853 2.407806 1.420527 0.000000 15 C 4.595108 2.810905 2.438891 1.373996 0.000000 16 H 5.547959 3.890375 3.417551 2.133768 1.079536 17 H 5.879672 3.385761 2.170122 1.086895 2.127227 18 H 4.718785 2.136803 1.086423 2.177631 3.414203 19 H 2.400239 1.087342 2.141055 3.405520 3.898099 20 C 5.398883 5.027686 5.241797 4.373318 2.999611 21 O 6.235449 5.363530 5.260892 4.133931 2.832146 22 H 5.932887 5.947924 6.280337 5.467695 4.095588 23 H 5.563095 6.389362 7.065796 6.567542 5.266538 24 H 5.875011 7.547318 8.521623 8.345797 7.178583 25 H 4.712681 7.033838 8.259001 8.504937 7.620133 26 H 2.390640 4.961368 6.290169 6.845327 6.275643 16 17 18 19 20 16 H 0.000000 17 H 2.449604 0.000000 18 H 4.303416 2.495511 0.000000 19 H 4.977610 4.298222 2.480300 0.000000 20 C 2.649287 5.007168 6.300983 5.975112 0.000000 21 O 2.073815 4.519212 6.244802 6.399889 1.223256 22 H 3.732456 6.109612 7.351527 6.830641 1.103453 23 H 5.201558 7.386796 8.149931 7.064299 2.644646 24 H 7.338138 9.289257 9.560054 7.937061 4.954030 25 H 8.109465 9.560839 9.168575 7.077606 6.260857 26 H 7.027812 7.932155 7.073658 4.789357 5.947106 21 22 23 24 25 21 O 0.000000 22 H 1.989813 0.000000 23 H 3.767924 1.844439 0.000000 24 H 6.131319 4.245687 2.403306 0.000000 25 H 7.481015 5.917219 4.276127 2.497731 0.000000 26 H 7.052918 6.053169 4.969415 4.296849 2.480778 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9710146 0.4412447 0.3033958 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1519868516 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000431 0.003112 0.000037 Rot= 0.999999 0.000624 0.000042 0.000943 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845617673 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031980 -0.000014808 -0.000006662 2 6 -0.000014510 0.000000117 -0.000002209 3 6 0.000003987 0.000003396 -0.000003078 4 6 0.000009531 -0.000006658 0.000027026 5 6 -0.000002551 0.000013697 -0.000116172 6 6 -0.000062622 -0.000233834 0.000073151 7 6 -0.000024747 0.000175608 0.000059028 8 6 0.000039313 0.000015368 0.000022227 9 6 0.000002155 0.000001909 0.000032688 10 6 -0.000029737 -0.000000078 -0.000022866 11 1 -0.000002995 -0.000001705 -0.000000401 12 6 -0.000007300 0.000001363 -0.000014982 13 6 -0.000021317 -0.000009022 0.000034731 14 6 0.000063407 0.000005120 0.000002152 15 6 -0.000025819 0.000034587 -0.000049334 16 1 0.000052034 -0.000006118 0.000008159 17 1 -0.000005565 -0.000000865 -0.000000277 18 1 0.000002545 0.000004004 -0.000000922 19 1 -0.000004197 -0.000005765 -0.000003681 20 6 0.000011348 0.000209649 -0.000074038 21 8 -0.000043025 -0.000236864 -0.000026210 22 1 -0.000005149 -0.000013591 0.000206466 23 1 0.000033526 0.000056961 -0.000151246 24 1 -0.000005827 0.000004265 0.000003157 25 1 0.000003516 -0.000003252 0.000000630 26 1 0.000002019 0.000006516 0.000002663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236864 RMS 0.000063193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300056 RMS 0.000071048 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-05 DEPred=-1.15D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 1.0773D+00 2.1953D-01 Trust test= 1.42D+00 RLast= 7.32D-02 DXMaxT set to 6.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.01376 0.01606 0.01673 0.01772 Eigenvalues --- 0.01861 0.01913 0.01940 0.02022 0.02060 Eigenvalues --- 0.02092 0.02140 0.02151 0.02177 0.02216 Eigenvalues --- 0.02225 0.02277 0.02405 0.02499 0.02576 Eigenvalues --- 0.02782 0.04557 0.13910 0.14006 0.14801 Eigenvalues --- 0.15096 0.15625 0.15872 0.15938 0.16000 Eigenvalues --- 0.16021 0.16275 0.19197 0.21213 0.21546 Eigenvalues --- 0.21766 0.22239 0.22502 0.23169 0.24203 Eigenvalues --- 0.24506 0.25056 0.29499 0.30508 0.32997 Eigenvalues --- 0.33546 0.35007 0.35127 0.35138 0.35184 Eigenvalues --- 0.35196 0.35230 0.35273 0.35662 0.36069 Eigenvalues --- 0.36913 0.37927 0.39079 0.39305 0.40594 Eigenvalues --- 0.41041 0.41489 0.44064 0.46119 0.48207 Eigenvalues --- 0.48903 0.49388 0.50555 0.51155 0.73345 Eigenvalues --- 0.853851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.21205614D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72265 -0.72265 Iteration 1 RMS(Cart)= 0.01148049 RMS(Int)= 0.00004338 Iteration 2 RMS(Cart)= 0.00006415 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000751 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70134 0.00000 0.00001 -0.00000 0.00001 2.70135 R2 2.73333 -0.00010 0.00002 -0.00016 -0.00015 2.73318 R3 2.63822 0.00007 -0.00004 0.00013 0.00008 2.63831 R4 2.58345 0.00007 -0.00007 0.00011 0.00005 2.58350 R5 2.05469 -0.00000 -0.00000 0.00000 -0.00000 2.05469 R6 2.68478 0.00006 -0.00002 0.00011 0.00008 2.68486 R7 2.05241 0.00000 0.00002 -0.00001 0.00001 2.05241 R8 2.59340 0.00003 -0.00002 0.00001 -0.00001 2.59339 R9 2.05355 -0.00000 -0.00001 0.00001 -0.00001 2.05354 R10 2.71110 -0.00016 -0.00003 -0.00011 -0.00014 2.71096 R11 2.04418 0.00010 -0.00002 0.00012 0.00009 2.04427 R12 2.70538 -0.00026 0.00005 -0.00021 -0.00016 2.70522 R13 2.70250 -0.00013 -0.00021 -0.00006 -0.00027 2.70223 R14 2.79571 -0.00009 -0.00005 0.00009 0.00003 2.79574 R15 2.72997 0.00003 -0.00003 0.00007 0.00005 2.73002 R16 2.70501 -0.00001 0.00021 -0.00013 0.00008 2.70509 R17 2.63910 0.00006 -0.00007 0.00007 -0.00000 2.63910 R18 2.69985 0.00001 0.00006 -0.00001 0.00005 2.69990 R19 2.05688 0.00000 -0.00000 0.00001 0.00001 2.05689 R20 2.58565 0.00001 -0.00005 -0.00001 -0.00006 2.58558 R21 2.05478 0.00000 -0.00002 0.00003 0.00001 2.05478 R22 2.68441 0.00006 0.00011 0.00005 0.00015 2.68456 R23 2.05304 -0.00000 -0.00000 0.00000 0.00000 2.05304 R24 2.59648 -0.00004 -0.00019 0.00007 -0.00012 2.59636 R25 2.05393 0.00000 -0.00001 -0.00000 -0.00001 2.05393 R26 2.04003 0.00004 -0.00000 0.00007 0.00007 2.04010 R27 2.31162 0.00002 -0.00015 0.00009 -0.00006 2.31156 R28 2.08522 0.00011 0.00011 0.00007 0.00018 2.08540 A1 2.10175 -0.00009 0.00005 -0.00025 -0.00021 2.10155 A2 2.09649 0.00015 -0.00004 0.00032 0.00030 2.09679 A3 2.08494 -0.00007 -0.00001 -0.00008 -0.00009 2.08485 A4 2.11356 -0.00004 0.00001 -0.00008 -0.00008 2.11348 A5 2.06040 0.00002 0.00012 -0.00001 0.00011 2.06051 A6 2.10922 0.00001 -0.00012 0.00009 -0.00003 2.10919 A7 2.07984 0.00004 -0.00002 0.00022 0.00019 2.08003 A8 2.10836 -0.00001 0.00004 -0.00008 -0.00004 2.10832 A9 2.09498 -0.00002 -0.00001 -0.00014 -0.00015 2.09483 A10 2.11858 -0.00004 0.00004 -0.00014 -0.00010 2.11847 A11 2.08387 0.00001 -0.00013 0.00005 -0.00007 2.08379 A12 2.08074 0.00002 0.00008 0.00009 0.00018 2.08092 A13 2.12644 -0.00008 0.00002 -0.00020 -0.00019 2.12624 A14 2.05178 0.00016 -0.00008 0.00059 0.00050 2.05229 A15 2.10495 -0.00008 0.00009 -0.00038 -0.00030 2.10465 A16 2.02617 0.00020 -0.00003 0.00046 0.00042 2.02660 A17 2.08038 0.00010 -0.00016 0.00026 0.00009 2.08047 A18 2.17663 -0.00030 0.00021 -0.00072 -0.00051 2.17612 A19 2.09817 0.00006 0.00028 -0.00012 0.00012 2.09829 A20 2.06615 -0.00024 -0.00001 0.00001 -0.00004 2.06611 A21 2.11880 0.00018 -0.00007 0.00010 -0.00001 2.11879 A22 2.08089 -0.00005 -0.00011 0.00003 -0.00008 2.08081 A23 2.16192 -0.00003 0.00010 -0.00019 -0.00009 2.16183 A24 2.04038 0.00007 0.00001 0.00016 0.00017 2.04055 A25 2.08632 -0.00000 0.00001 0.00003 0.00004 2.08636 A26 2.09753 -0.00005 -0.00009 -0.00004 -0.00013 2.09740 A27 2.09934 0.00005 0.00008 0.00001 0.00009 2.09943 A28 2.13562 -0.00004 0.00010 -0.00011 -0.00003 2.13559 A29 2.07304 0.00002 -0.00018 0.00018 0.00001 2.07305 A30 2.07453 0.00002 0.00008 -0.00007 0.00002 2.07454 A31 2.10914 -0.00001 0.00004 -0.00005 -0.00002 2.10913 A32 2.06332 0.00001 0.00001 0.00006 0.00007 2.06338 A33 2.11072 -0.00000 -0.00004 -0.00001 -0.00005 2.11067 A34 2.08368 0.00003 0.00007 0.00003 0.00010 2.08379 A35 2.10489 -0.00001 0.00005 -0.00007 -0.00002 2.10487 A36 2.09461 -0.00002 -0.00012 0.00004 -0.00008 2.09453 A37 2.12142 -0.00000 -0.00010 0.00006 -0.00003 2.12138 A38 2.08181 -0.00000 -0.00007 -0.00002 -0.00009 2.08172 A39 2.07996 0.00001 0.00017 -0.00004 0.00013 2.08008 A40 2.11422 -0.00004 0.00006 -0.00016 -0.00009 2.11413 A41 2.06816 -0.00002 0.00018 -0.00034 -0.00016 2.06801 A42 2.10080 0.00006 -0.00025 0.00050 0.00025 2.10105 A43 2.22506 0.00003 -0.00081 0.00092 0.00008 2.22514 A44 2.00781 -0.00019 0.00072 -0.00128 -0.00058 2.00723 A45 2.05028 0.00017 0.00020 0.00036 0.00053 2.05082 D1 -0.00382 0.00001 0.00328 -0.00018 0.00310 -0.00072 D2 3.13966 0.00000 0.00161 -0.00002 0.00158 3.14125 D3 3.13578 0.00001 0.00406 0.00070 0.00476 3.14054 D4 -0.00393 0.00001 0.00239 0.00086 0.00325 -0.00067 D5 0.00840 -0.00002 -0.00645 -0.00036 -0.00681 0.00159 D6 -3.13750 0.00000 -0.00322 0.00004 -0.00318 -3.14068 D7 -3.13121 -0.00002 -0.00723 -0.00124 -0.00847 -3.13968 D8 0.00608 -0.00000 -0.00400 -0.00084 -0.00484 0.00124 D9 -3.13690 -0.00001 -0.00272 -0.00101 -0.00373 -3.14063 D10 0.00259 -0.00000 -0.00189 -0.00015 -0.00204 0.00055 D11 0.00271 -0.00000 -0.00194 -0.00014 -0.00208 0.00063 D12 -3.14098 0.00000 -0.00112 0.00072 -0.00039 -3.14137 D13 -0.00245 0.00001 0.00153 0.00048 0.00201 -0.00044 D14 -3.14105 -0.00000 -0.00051 0.00012 -0.00039 -3.14144 D15 3.13720 0.00001 0.00325 0.00031 0.00357 3.14076 D16 -0.00140 0.00000 0.00121 -0.00005 0.00117 -0.00023 D17 0.00383 -0.00001 -0.00294 -0.00021 -0.00315 0.00068 D18 -3.13548 -0.00002 -0.00418 -0.00082 -0.00499 -3.14048 D19 -3.14074 0.00000 -0.00091 0.00015 -0.00077 -3.14151 D20 0.00314 -0.00001 -0.00215 -0.00046 -0.00261 0.00052 D21 0.00123 -0.00001 -0.00059 -0.00036 -0.00095 0.00028 D22 -3.13470 -0.00003 -0.00461 -0.00097 -0.00559 -3.14028 D23 3.14054 0.00000 0.00065 0.00024 0.00089 3.14143 D24 0.00462 -0.00002 -0.00337 -0.00037 -0.00374 0.00087 D25 -0.00718 0.00002 0.00517 0.00063 0.00580 -0.00138 D26 3.13899 -0.00001 0.00174 0.00020 0.00194 3.14093 D27 3.12858 0.00004 0.00931 0.00126 0.01057 3.13915 D28 -0.00844 0.00002 0.00589 0.00083 0.00672 -0.00173 D29 -0.01167 0.00000 0.00769 0.00141 0.00910 -0.00257 D30 3.11749 0.00008 0.01913 0.00008 0.01921 3.13671 D31 3.12522 0.00003 0.01121 0.00185 0.01307 3.13829 D32 -0.02880 0.00010 0.02266 0.00052 0.02318 -0.00562 D33 0.00861 0.00000 -0.00555 -0.00102 -0.00657 0.00205 D34 -3.13344 0.00000 -0.00498 -0.00112 -0.00609 -3.13953 D35 -3.12017 -0.00007 -0.01734 0.00035 -0.01699 -3.13716 D36 0.02097 -0.00007 -0.01678 0.00026 -0.01652 0.00445 D37 3.14159 -0.00025 0.00000 0.00000 0.00000 -3.14159 D38 -0.00878 -0.00002 0.00903 -0.00172 0.00730 -0.00147 D39 -0.01258 -0.00017 0.01159 -0.00135 0.01024 -0.00234 D40 3.12023 0.00006 0.02062 -0.00307 0.01754 3.13778 D41 0.00009 -0.00001 -0.00033 0.00005 -0.00028 -0.00019 D42 3.14044 0.00000 0.00170 -0.00102 0.00068 3.14113 D43 -3.14107 -0.00001 -0.00086 0.00014 -0.00072 3.14139 D44 -0.00072 0.00000 0.00117 -0.00093 0.00024 -0.00048 D45 -3.14133 0.00000 -0.00056 0.00048 -0.00008 -3.14142 D46 0.00040 0.00000 -0.00107 0.00078 -0.00030 0.00011 D47 -0.00019 0.00000 -0.00001 0.00038 0.00038 0.00019 D48 3.14154 0.00000 -0.00052 0.00068 0.00016 -3.14148 D49 -0.00582 0.00001 0.00413 0.00054 0.00466 -0.00116 D50 3.13787 0.00000 0.00330 -0.00033 0.00297 3.14084 D51 3.13701 -0.00000 0.00210 0.00160 0.00370 3.14070 D52 -0.00248 -0.00000 0.00127 0.00074 0.00201 -0.00047 D53 0.00096 -0.00000 -0.00133 0.00072 -0.00060 0.00036 D54 -3.14109 -0.00000 -0.00072 0.00042 -0.00030 -3.14138 D55 3.14131 0.00001 0.00072 -0.00035 0.00037 -3.14151 D56 -0.00074 0.00000 0.00133 -0.00065 0.00067 -0.00007 D57 -0.00027 0.00000 0.00028 0.00006 0.00034 0.00007 D58 3.14096 0.00000 0.00070 -0.00015 0.00056 3.14152 D59 -3.14139 0.00000 -0.00035 0.00037 0.00002 -3.14137 D60 -0.00016 0.00000 0.00008 0.00016 0.00024 0.00008 D61 -0.00067 0.00000 0.00092 -0.00062 0.00030 -0.00037 D62 3.14074 -0.00000 0.00024 0.00030 0.00054 3.14128 D63 3.14128 0.00000 0.00050 -0.00042 0.00008 3.14136 D64 -0.00049 -0.00000 -0.00018 0.00050 0.00032 -0.00017 D65 0.00090 -0.00000 -0.00105 0.00039 -0.00066 0.00024 D66 -3.14084 -0.00000 -0.00053 0.00008 -0.00045 -3.14128 D67 -3.14051 0.00000 -0.00037 -0.00053 -0.00090 -3.14142 D68 0.00093 -0.00000 0.00015 -0.00084 -0.00069 0.00025 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.070539 0.001800 NO RMS Displacement 0.011482 0.001200 NO Predicted change in Energy=-4.117173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002452 0.030510 -0.015479 2 6 0 -0.005044 0.065446 1.413584 3 6 0 1.163371 0.131380 2.120337 4 6 0 2.397363 0.164917 1.416975 5 6 0 2.439321 0.133300 0.045616 6 6 0 1.245119 0.065385 -0.746398 7 6 0 1.217528 0.030274 -2.177243 8 6 0 -0.030488 -0.041621 -2.871559 9 6 0 -1.259045 -0.075641 -2.112251 10 6 0 -1.207494 -0.038095 -0.717156 11 1 0 -2.139837 -0.063581 -0.156058 12 6 0 -2.517361 -0.146863 -2.785177 13 6 0 -2.581105 -0.184296 -4.151411 14 6 0 -1.378322 -0.151814 -4.906650 15 6 0 -0.148706 -0.083096 -4.297539 16 1 0 0.753492 -0.059110 -4.889946 17 1 0 -1.431189 -0.181940 -5.991837 18 1 0 -3.540117 -0.238512 -4.659027 19 1 0 -3.422133 -0.170627 -2.182565 20 6 0 2.503957 0.073179 -2.906636 21 8 0 2.674141 0.052509 -4.117787 22 1 0 3.401219 0.131726 -2.266863 23 1 0 3.412225 0.160486 -0.426585 24 1 0 3.328254 0.216270 1.975272 25 1 0 1.155814 0.157545 3.206086 26 1 0 -0.964625 0.037685 1.924114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429492 0.000000 3 C 2.435370 1.367129 0.000000 4 C 2.798053 2.404468 1.420767 0.000000 5 C 2.444699 2.801939 2.435676 1.372364 0.000000 6 C 1.446338 2.495682 2.868659 2.453111 1.434579 7 C 2.482252 3.793410 4.299111 3.785306 2.538602 8 C 2.857128 4.286556 5.135587 4.932407 3.826286 9 C 2.446783 3.744854 4.881164 5.087496 4.286952 10 C 1.396132 2.448808 3.701498 4.194129 3.729673 11 H 2.144069 2.652878 4.016363 4.807580 4.587823 12 C 3.745325 4.897592 6.139159 6.473778 5.714943 13 C 4.878681 6.137396 7.311332 7.477567 6.551380 14 C 5.084272 6.471357 7.477898 7.371862 6.259443 15 C 4.286063 5.714861 6.554135 6.260962 5.060406 16 H 4.933549 6.350227 7.024838 6.521484 5.219082 17 H 6.148437 7.545551 8.522751 8.346772 7.178514 18 H 5.843799 7.033188 8.259504 8.504953 7.617453 19 H 4.053509 4.966338 6.295477 6.850972 6.278042 20 C 3.826578 4.995943 5.202982 4.325898 2.953572 21 O 4.898323 6.146077 6.418943 5.542818 4.170803 22 H 4.082150 5.015248 4.924986 3.818309 2.504558 23 H 3.441790 3.882394 3.397793 2.104442 1.081783 24 H 3.884739 3.383654 2.171397 1.086688 2.126183 25 H 3.425814 2.137554 1.086091 2.177709 3.411238 26 H 2.165144 1.087293 2.139077 3.402402 3.889054 6 7 8 9 10 6 C 0.000000 7 C 1.431542 0.000000 8 C 2.480914 1.429960 0.000000 9 C 2.855920 2.479688 1.444665 0.000000 10 C 2.454970 2.831477 2.454956 1.396552 0.000000 11 H 3.438468 3.919936 3.438573 2.145375 1.088459 12 C 4.284615 3.788186 2.490597 1.428727 2.450366 13 C 5.128007 4.286372 2.857276 2.432658 3.701661 14 C 4.923141 3.771107 2.443439 2.797981 4.194518 15 C 3.817775 2.524896 1.431473 2.451202 3.733926 16 H 4.174469 2.753556 2.165367 3.430184 4.610649 17 H 5.893931 4.648855 3.423125 3.884858 5.281382 18 H 6.188660 5.372772 3.943514 3.422848 4.584719 19 H 4.888919 4.644011 3.463324 2.166314 2.658875 20 C 2.500273 1.479444 2.537286 3.848815 4.310577 21 O 3.661767 2.426505 2.979423 4.416848 5.161356 22 H 2.639125 2.187883 3.488885 4.667437 4.865251 23 H 2.192640 2.810419 4.227412 4.971718 4.633106 24 H 3.430699 4.661882 5.902493 6.151127 5.280802 25 H 3.954566 5.385187 6.195543 5.845565 4.584248 26 H 3.466319 4.645748 4.886449 4.048675 2.653495 11 12 13 14 15 11 H 0.000000 12 C 2.657392 0.000000 13 C 4.021460 1.368232 0.000000 14 C 4.812050 2.407921 1.420609 0.000000 15 C 4.595308 2.811019 2.438885 1.373933 0.000000 16 H 5.548069 3.890530 3.417695 2.133893 1.079575 17 H 5.879839 3.385804 2.170134 1.086891 2.127246 18 H 4.718911 2.136760 1.086424 2.177658 3.414162 19 H 2.400515 1.087345 2.140997 3.405607 3.898218 20 C 5.399001 5.027604 5.241528 4.372958 2.999276 21 O 6.235636 5.363514 5.260686 4.133583 2.831813 22 H 5.932701 5.947760 6.280095 5.467438 4.095334 23 H 5.563163 6.388850 7.064928 6.566418 5.265344 24 H 5.875449 7.547513 8.521573 8.345549 7.178233 25 H 4.713197 7.034210 8.259188 8.504942 7.619979 26 H 2.391337 4.962104 6.290810 6.845904 6.276088 16 17 18 19 20 16 H 0.000000 17 H 2.449914 0.000000 18 H 4.303555 2.495429 0.000000 19 H 4.977770 4.298202 2.480200 0.000000 20 C 2.648612 5.006887 6.300703 5.975137 0.000000 21 O 2.073061 4.518933 6.244569 6.399956 1.223223 22 H 3.731949 6.109499 7.351305 6.830568 1.103548 23 H 5.199872 7.385657 8.149100 7.064103 2.642580 24 H 7.337332 9.289009 9.560087 7.937570 4.953076 25 H 8.108917 9.560838 9.168895 7.078337 6.260190 26 H 7.027994 7.932730 7.074404 4.790361 5.947140 21 22 23 24 25 21 O 0.000000 22 H 1.990186 0.000000 23 H 3.765820 1.840535 0.000000 24 H 6.130257 4.243604 2.403971 0.000000 25 H 7.480338 5.915714 4.276411 2.497568 0.000000 26 H 7.053042 6.052580 4.969676 4.296896 2.480742 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9710977 0.4412752 0.3034058 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1730430604 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000280 0.001784 0.000075 Rot= 1.000000 0.000488 0.000044 0.000757 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845622435 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018626 -0.000003318 0.000009844 2 6 -0.000000999 -0.000005706 -0.000008221 3 6 0.000014591 0.000001884 -0.000002460 4 6 -0.000007326 -0.000002966 0.000026245 5 6 -0.000003583 0.000007291 -0.000036147 6 6 -0.000017712 -0.000023478 0.000014739 7 6 0.000021014 0.000022742 -0.000020429 8 6 -0.000019180 -0.000003328 0.000007646 9 6 -0.000003446 0.000002109 -0.000001948 10 6 -0.000013577 -0.000000171 0.000000639 11 1 -0.000000585 -0.000000533 -0.000001894 12 6 0.000001254 -0.000003197 0.000011261 13 6 0.000004730 -0.000007580 -0.000013569 14 6 -0.000009527 0.000010741 0.000010392 15 6 -0.000000264 0.000017655 -0.000011604 16 1 0.000009001 -0.000005369 0.000006286 17 1 0.000001369 -0.000001393 -0.000003361 18 1 0.000002501 -0.000001614 -0.000000291 19 1 -0.000000187 0.000000957 0.000000508 20 6 0.000015438 0.000011721 0.000037864 21 8 -0.000000262 -0.000034666 -0.000025506 22 1 -0.000012023 0.000008468 0.000031736 23 1 0.000002758 0.000008170 -0.000028674 24 1 -0.000000569 -0.000001309 -0.000002221 25 1 -0.000002393 0.000001905 0.000000007 26 1 0.000000352 0.000000985 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037864 RMS 0.000012982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082780 RMS 0.000016232 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 31 out of 61 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= -4.76D-06 DEPred=-4.12D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 1.0773D+00 1.6001D-01 Trust test= 1.16D+00 RLast= 5.33D-02 DXMaxT set to 6.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00195 0.01353 0.01584 0.01672 0.01771 Eigenvalues --- 0.01861 0.01914 0.01940 0.02016 0.02060 Eigenvalues --- 0.02093 0.02142 0.02152 0.02176 0.02215 Eigenvalues --- 0.02228 0.02276 0.02408 0.02491 0.02577 Eigenvalues --- 0.02778 0.04265 0.13910 0.13963 0.14761 Eigenvalues --- 0.15093 0.15608 0.15859 0.15937 0.15999 Eigenvalues --- 0.16016 0.16209 0.19208 0.21178 0.21580 Eigenvalues --- 0.21782 0.22203 0.22502 0.23180 0.24193 Eigenvalues --- 0.24248 0.25015 0.29471 0.30462 0.33041 Eigenvalues --- 0.33560 0.35007 0.35127 0.35138 0.35184 Eigenvalues --- 0.35196 0.35230 0.35272 0.35657 0.36064 Eigenvalues --- 0.36912 0.37919 0.39067 0.39298 0.40597 Eigenvalues --- 0.41055 0.41488 0.44052 0.46099 0.48020 Eigenvalues --- 0.48898 0.49396 0.50169 0.50788 0.73344 Eigenvalues --- 0.853981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.73681437D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24776 -0.26836 0.02060 Iteration 1 RMS(Cart)= 0.00258169 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70135 -0.00000 0.00000 -0.00002 -0.00002 2.70133 R2 2.73318 -0.00003 -0.00004 -0.00001 -0.00005 2.73313 R3 2.63831 0.00002 0.00002 0.00002 0.00004 2.63834 R4 2.58350 0.00002 0.00001 0.00000 0.00002 2.58352 R5 2.05469 -0.00000 -0.00000 -0.00000 -0.00000 2.05468 R6 2.68486 -0.00000 0.00002 -0.00004 -0.00002 2.68484 R7 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R8 2.59339 0.00002 -0.00000 0.00003 0.00003 2.59342 R9 2.05354 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 R10 2.71096 -0.00004 -0.00003 -0.00001 -0.00004 2.71092 R11 2.04427 0.00002 0.00002 -0.00002 0.00001 2.04428 R12 2.70522 -0.00005 -0.00004 0.00004 -0.00000 2.70522 R13 2.70223 0.00000 -0.00006 0.00004 -0.00002 2.70221 R14 2.79574 -0.00002 0.00001 -0.00006 -0.00005 2.79569 R15 2.73002 0.00001 0.00001 -0.00002 -0.00000 2.73002 R16 2.70509 -0.00000 0.00001 -0.00001 0.00001 2.70510 R17 2.63910 0.00002 0.00000 0.00002 0.00002 2.63912 R18 2.69990 -0.00000 0.00001 -0.00001 0.00000 2.69991 R19 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R20 2.58558 0.00001 -0.00001 0.00004 0.00002 2.58561 R21 2.05478 0.00000 0.00000 -0.00000 0.00000 2.05478 R22 2.68456 -0.00000 0.00004 -0.00003 0.00000 2.68456 R23 2.05304 -0.00000 0.00000 -0.00001 -0.00001 2.05304 R24 2.59636 0.00000 -0.00002 0.00001 -0.00002 2.59634 R25 2.05393 0.00000 -0.00000 0.00001 0.00001 2.05394 R26 2.04010 0.00000 0.00002 -0.00000 0.00002 2.04012 R27 2.31156 0.00003 -0.00001 0.00004 0.00003 2.31158 R28 2.08540 0.00001 0.00004 -0.00005 -0.00001 2.08540 A1 2.10155 -0.00001 -0.00005 0.00001 -0.00004 2.10151 A2 2.09679 0.00003 0.00007 -0.00001 0.00007 2.09686 A3 2.08485 -0.00001 -0.00002 -0.00000 -0.00003 2.08482 A4 2.11348 -0.00000 -0.00002 0.00003 0.00000 2.11348 A5 2.06051 0.00000 0.00002 -0.00001 0.00001 2.06053 A6 2.10919 0.00000 -0.00000 -0.00001 -0.00001 2.10918 A7 2.08003 0.00000 0.00005 -0.00002 0.00003 2.08006 A8 2.10832 -0.00000 -0.00001 -0.00002 -0.00003 2.10829 A9 2.09483 0.00000 -0.00004 0.00004 0.00000 2.09483 A10 2.11847 -0.00001 -0.00003 -0.00001 -0.00004 2.11844 A11 2.08379 0.00001 -0.00001 0.00003 0.00002 2.08381 A12 2.08092 0.00000 0.00004 -0.00002 0.00002 2.08094 A13 2.12624 -0.00001 -0.00005 0.00003 -0.00002 2.12623 A14 2.05229 0.00003 0.00013 -0.00002 0.00011 2.05239 A15 2.10465 -0.00002 -0.00008 -0.00001 -0.00009 2.10457 A16 2.02660 0.00003 0.00011 -0.00004 0.00007 2.02666 A17 2.08047 0.00003 0.00003 0.00004 0.00007 2.08054 A18 2.17612 -0.00007 -0.00013 -0.00001 -0.00014 2.17598 A19 2.09829 -0.00000 0.00002 -0.00006 -0.00005 2.09824 A20 2.06611 -0.00008 -0.00001 -0.00012 -0.00013 2.06598 A21 2.11879 0.00008 -0.00000 0.00018 0.00018 2.11896 A22 2.08081 -0.00001 -0.00002 0.00004 0.00002 2.08083 A23 2.16183 -0.00000 -0.00003 -0.00006 -0.00008 2.16175 A24 2.04055 0.00001 0.00004 0.00002 0.00006 2.04061 A25 2.08636 0.00000 0.00001 0.00000 0.00001 2.08637 A26 2.09740 -0.00001 -0.00003 -0.00001 -0.00004 2.09735 A27 2.09943 0.00001 0.00002 0.00001 0.00003 2.09946 A28 2.13559 -0.00001 -0.00001 -0.00001 -0.00002 2.13557 A29 2.07305 0.00001 0.00001 0.00001 0.00002 2.07307 A30 2.07454 0.00000 0.00000 -0.00000 0.00000 2.07455 A31 2.10913 -0.00000 -0.00000 -0.00000 -0.00001 2.10912 A32 2.06338 0.00000 0.00002 -0.00001 0.00001 2.06339 A33 2.11067 0.00000 -0.00001 0.00001 0.00000 2.11068 A34 2.08379 0.00000 0.00002 0.00001 0.00003 2.08382 A35 2.10487 -0.00000 -0.00001 0.00001 -0.00000 2.10487 A36 2.09453 -0.00000 -0.00002 -0.00001 -0.00003 2.09450 A37 2.12138 0.00000 -0.00001 -0.00001 -0.00001 2.12137 A38 2.08172 0.00000 -0.00002 0.00001 -0.00001 2.08171 A39 2.08008 -0.00000 0.00003 -0.00001 0.00002 2.08010 A40 2.11413 -0.00001 -0.00002 -0.00000 -0.00003 2.11410 A41 2.06801 -0.00001 -0.00004 -0.00003 -0.00008 2.06793 A42 2.10105 0.00001 0.00007 0.00004 0.00011 2.10116 A43 2.22514 0.00001 0.00004 -0.00005 -0.00001 2.22513 A44 2.00723 -0.00004 -0.00017 0.00007 -0.00010 2.00713 A45 2.05082 0.00003 0.00013 -0.00002 0.00010 2.05092 D1 -0.00072 0.00000 0.00067 0.00004 0.00072 -0.00001 D2 3.14125 -0.00000 0.00035 -0.00002 0.00033 3.14158 D3 3.14054 0.00000 0.00106 -0.00003 0.00103 3.14157 D4 -0.00067 0.00000 0.00074 -0.00009 0.00064 -0.00003 D5 0.00159 -0.00000 -0.00150 0.00003 -0.00147 0.00012 D6 -3.14068 -0.00000 -0.00070 -0.00020 -0.00089 -3.14157 D7 -3.13968 -0.00000 -0.00189 0.00011 -0.00178 -3.14146 D8 0.00124 -0.00000 -0.00108 -0.00012 -0.00121 0.00004 D9 -3.14063 -0.00000 -0.00085 0.00004 -0.00080 -3.14144 D10 0.00055 -0.00000 -0.00045 0.00001 -0.00044 0.00010 D11 0.00063 -0.00000 -0.00046 -0.00003 -0.00049 0.00014 D12 -3.14137 0.00000 -0.00007 -0.00006 -0.00013 -3.14150 D13 -0.00044 -0.00000 0.00045 -0.00011 0.00035 -0.00009 D14 -3.14144 -0.00000 -0.00008 -0.00008 -0.00017 3.14158 D15 3.14076 0.00000 0.00079 -0.00005 0.00074 3.14151 D16 -0.00023 0.00000 0.00025 -0.00002 0.00023 -0.00000 D17 0.00068 0.00000 -0.00070 0.00010 -0.00060 0.00008 D18 -3.14048 -0.00000 -0.00112 0.00015 -0.00097 -3.14145 D19 -3.14151 0.00000 -0.00016 0.00007 -0.00009 3.14159 D20 0.00052 0.00000 -0.00059 0.00012 -0.00046 0.00006 D21 0.00028 -0.00000 -0.00022 -0.00002 -0.00024 0.00004 D22 -3.14028 -0.00000 -0.00125 0.00013 -0.00112 -3.14140 D23 3.14143 -0.00000 0.00020 -0.00007 0.00013 3.14157 D24 0.00087 -0.00000 -0.00083 0.00008 -0.00075 0.00012 D25 -0.00138 0.00000 0.00129 -0.00005 0.00124 -0.00014 D26 3.14093 0.00000 0.00043 0.00020 0.00063 3.14156 D27 3.13915 0.00000 0.00235 -0.00020 0.00215 3.14130 D28 -0.00173 0.00000 0.00150 0.00004 0.00154 -0.00019 D29 -0.00257 0.00001 0.00204 0.00024 0.00228 -0.00029 D30 3.13671 0.00002 0.00421 0.00019 0.00440 3.14111 D31 3.13829 0.00001 0.00292 -0.00001 0.00291 3.14120 D32 -0.00562 0.00002 0.00510 -0.00007 0.00503 -0.00059 D33 0.00205 -0.00000 -0.00147 -0.00021 -0.00168 0.00037 D34 -3.13953 -0.00001 -0.00137 -0.00032 -0.00169 -3.14122 D35 -3.13716 -0.00002 -0.00372 -0.00015 -0.00387 -3.14102 D36 0.00445 -0.00002 -0.00361 -0.00026 -0.00388 0.00057 D37 -3.14159 -0.00004 0.00000 0.00000 -0.00000 -3.14159 D38 -0.00147 -0.00001 0.00155 -0.00034 0.00121 -0.00026 D39 -0.00234 -0.00003 0.00221 -0.00006 0.00215 -0.00020 D40 3.13778 -0.00000 0.00376 -0.00040 0.00336 3.14114 D41 -0.00019 -0.00000 -0.00006 0.00006 -0.00000 -0.00019 D42 3.14113 0.00000 0.00012 0.00016 0.00028 3.14141 D43 3.14139 0.00000 -0.00015 0.00016 0.00001 3.14140 D44 -0.00048 0.00000 0.00003 0.00027 0.00029 -0.00018 D45 -3.14142 0.00000 -0.00000 -0.00000 -0.00001 -3.14142 D46 0.00011 0.00000 -0.00004 0.00011 0.00007 0.00018 D47 0.00019 -0.00000 0.00009 -0.00011 -0.00002 0.00017 D48 -3.14148 0.00000 0.00006 0.00000 0.00006 -3.14142 D49 -0.00116 0.00000 0.00104 0.00006 0.00110 -0.00006 D50 3.14084 0.00000 0.00064 0.00010 0.00074 3.14158 D51 3.14070 0.00000 0.00086 -0.00004 0.00082 3.14152 D52 -0.00047 -0.00000 0.00046 -0.00001 0.00045 -0.00002 D53 0.00036 -0.00000 -0.00011 -0.00018 -0.00029 0.00007 D54 -3.14138 -0.00000 -0.00005 -0.00010 -0.00015 -3.14153 D55 -3.14151 -0.00000 0.00007 -0.00007 -0.00000 -3.14151 D56 -0.00007 0.00000 0.00013 0.00001 0.00014 0.00007 D57 0.00007 -0.00000 0.00008 -0.00008 -0.00000 0.00007 D58 3.14152 -0.00000 0.00012 -0.00001 0.00011 -3.14156 D59 -3.14137 -0.00000 0.00002 -0.00016 -0.00014 -3.14152 D60 0.00008 -0.00000 0.00006 -0.00009 -0.00004 0.00004 D61 -0.00037 0.00000 0.00005 0.00024 0.00029 -0.00008 D62 3.14128 0.00000 0.00013 0.00003 0.00015 3.14143 D63 3.14136 0.00000 0.00001 0.00017 0.00018 3.14154 D64 -0.00017 -0.00000 0.00008 -0.00004 0.00005 -0.00012 D65 0.00024 -0.00000 -0.00013 -0.00014 -0.00028 -0.00004 D66 -3.14128 -0.00001 -0.00010 -0.00026 -0.00035 3.14155 D67 -3.14142 0.00000 -0.00021 0.00007 -0.00014 -3.14156 D68 0.00025 -0.00000 -0.00017 -0.00004 -0.00022 0.00003 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.015206 0.001800 NO RMS Displacement 0.002582 0.001200 NO Predicted change in Energy=-1.867529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002468 0.029313 -0.015421 2 6 0 -0.004923 0.063784 1.413644 3 6 0 1.163480 0.131505 2.120267 4 6 0 2.397308 0.167825 1.416776 5 6 0 2.439135 0.136433 0.045392 6 6 0 1.244987 0.065681 -0.746412 7 6 0 1.217465 0.029897 -2.177241 8 6 0 -0.030583 -0.041317 -2.871544 9 6 0 -1.259105 -0.076078 -2.112217 10 6 0 -1.207511 -0.039900 -0.717078 11 1 0 -2.139804 -0.066637 -0.155957 12 6 0 -2.517407 -0.146988 -2.785206 13 6 0 -2.581141 -0.183081 -4.151488 14 6 0 -1.378390 -0.149507 -4.906733 15 6 0 -0.148775 -0.081379 -4.297572 16 1 0 0.753489 -0.056864 -4.889870 17 1 0 -1.431296 -0.178425 -5.991955 18 1 0 -3.540141 -0.236965 -4.659158 19 1 0 -3.422179 -0.171475 -2.182620 20 6 0 2.504175 0.068644 -2.906318 21 8 0 2.674595 0.046842 -4.117430 22 1 0 3.401433 0.123679 -2.266234 23 1 0 3.411816 0.166871 -0.427081 24 1 0 3.328137 0.221522 1.974952 25 1 0 1.155985 0.157461 3.206022 26 1 0 -0.964394 0.034578 1.924298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429483 0.000000 3 C 2.435373 1.367139 0.000000 4 C 2.798090 2.404486 1.420757 0.000000 5 C 2.444709 2.801930 2.435657 1.372381 0.000000 6 C 1.446310 2.495620 2.868592 2.453092 1.434556 7 C 2.482278 3.793394 4.299048 3.785236 2.538488 8 C 2.857134 4.286553 5.135546 4.932351 3.826176 9 C 2.446793 3.744894 4.881181 5.087499 4.286890 10 C 1.396152 2.448865 3.701554 4.194187 3.729676 11 H 2.144099 2.652993 4.016484 4.807687 4.587861 12 C 3.745358 4.897687 6.139230 6.473808 5.714886 13 C 4.878700 6.137470 7.311365 7.477544 6.551265 14 C 5.084295 6.471403 7.477887 7.371795 6.259297 15 C 4.286079 5.714871 6.554082 6.260864 5.060243 16 H 4.933472 6.350121 7.024642 6.521228 5.218772 17 H 6.148468 7.545601 8.522738 8.346700 7.178366 18 H 5.843827 7.033287 8.259565 8.504948 7.617346 19 H 4.053577 4.966497 6.295625 6.851074 6.278045 20 C 3.826499 4.995765 5.202689 4.325553 2.953205 21 O 4.898311 6.145965 6.418683 5.542469 4.170438 22 H 4.081864 5.014814 4.924418 3.817694 2.503956 23 H 3.441762 3.882396 3.397829 2.104527 1.081788 24 H 3.884773 3.383672 2.171396 1.086685 2.126209 25 H 3.425804 2.137546 1.086091 2.177703 3.411231 26 H 2.165142 1.087292 2.139076 3.402407 3.889045 6 7 8 9 10 6 C 0.000000 7 C 1.431541 0.000000 8 C 2.480869 1.429949 0.000000 9 C 2.855871 2.479690 1.444663 0.000000 10 C 2.454944 2.831511 2.454971 1.396562 0.000000 11 H 3.438452 3.919970 3.438585 2.145384 1.088459 12 C 4.284567 3.788164 2.490565 1.428729 2.450398 13 C 5.127932 4.286307 2.857219 2.432664 3.701694 14 C 4.923076 3.771044 2.443415 2.798024 4.194570 15 C 3.817713 2.524837 1.431478 2.451252 3.733976 16 H 4.174307 2.753391 2.165330 3.430199 4.610640 17 H 5.893878 4.648804 3.423121 3.884906 5.281439 18 H 6.188588 5.372704 3.943455 3.422852 4.584757 19 H 4.888903 4.644015 3.463304 2.166320 2.658925 20 C 2.500152 1.479417 2.537380 3.848872 4.310587 21 O 3.661680 2.426489 2.979596 4.417011 5.161459 22 H 2.638842 2.187791 3.488891 4.667359 4.865080 23 H 2.192570 2.810160 4.227157 4.971541 4.633037 24 H 3.430688 4.661797 5.902424 6.151122 5.280858 25 H 3.954501 5.385125 6.195503 5.845585 4.584296 26 H 3.466269 4.645767 4.886498 4.048772 2.653586 11 12 13 14 15 11 H 0.000000 12 C 2.657440 0.000000 13 C 4.021518 1.368245 0.000000 14 C 4.812119 2.407955 1.420610 0.000000 15 C 4.595366 2.811045 2.438870 1.373925 0.000000 16 H 5.548078 3.890565 3.417733 2.133957 1.079583 17 H 5.879911 3.385834 2.170135 1.086896 2.127255 18 H 4.718980 2.136768 1.086422 2.177639 3.414134 19 H 2.400591 1.087345 2.141009 3.405634 3.898244 20 C 5.399012 5.027669 5.241589 4.373048 2.999373 21 O 6.235750 5.363701 5.260874 4.133792 2.832016 22 H 5.932521 5.947711 6.280086 5.467501 4.095407 23 H 5.563139 6.388658 7.064646 6.566083 5.264992 24 H 5.875558 7.547535 8.521534 8.345456 7.178107 25 H 4.713316 7.034295 8.259239 8.504944 7.619932 26 H 2.391505 4.962282 6.290980 6.846039 6.276173 16 17 18 19 20 16 H 0.000000 17 H 2.450031 0.000000 18 H 4.303594 2.495396 0.000000 19 H 4.977805 4.298220 2.480210 0.000000 20 C 2.648609 5.007008 6.300761 5.975204 0.000000 21 O 2.073178 4.519174 6.244755 6.400141 1.223237 22 H 3.731979 6.109626 7.351299 6.830504 1.103544 23 H 5.199351 7.385309 8.148820 7.063985 2.641984 24 H 7.337036 9.288905 9.560066 7.937670 4.952684 25 H 8.108724 9.560838 9.168981 7.078506 6.259889 26 H 7.027971 7.932870 7.074609 4.790610 5.947014 21 22 23 24 25 21 O 0.000000 22 H 1.990257 0.000000 23 H 3.765180 1.839690 0.000000 24 H 6.129824 4.242948 2.404111 0.000000 25 H 7.480064 5.915130 4.276482 2.497575 0.000000 26 H 7.053004 6.052185 4.969678 4.296898 2.480710 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9710896 0.4412843 0.3034088 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1759600067 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000059 0.000449 0.000016 Rot= 1.000000 0.000120 0.000012 0.000184 Ang= 0.03 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) = -652.845622637 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002738 -0.000000368 0.000004658 2 6 -0.000002359 0.000002084 -0.000002751 3 6 0.000004478 -0.000000650 0.000000276 4 6 -0.000002054 0.000001235 0.000004987 5 6 -0.000001014 -0.000000823 -0.000003692 6 6 -0.000002880 -0.000000920 0.000000278 7 6 0.000007285 -0.000006299 0.000008144 8 6 -0.000001854 0.000001226 -0.000006692 9 6 -0.000003182 -0.000002677 -0.000000742 10 6 -0.000002843 -0.000000950 0.000000523 11 1 -0.000000160 0.000000190 -0.000000968 12 6 0.000001786 0.000000818 0.000001413 13 6 0.000003250 0.000001306 -0.000003671 14 6 -0.000008986 -0.000003770 0.000001938 15 6 0.000005708 0.000003525 0.000004272 16 1 0.000002321 0.000000467 0.000000505 17 1 0.000001528 0.000001530 -0.000000197 18 1 -0.000000145 -0.000001269 0.000000405 19 1 -0.000000130 -0.000000276 -0.000000164 20 6 0.000003750 0.000012810 -0.000001376 21 8 -0.000000588 -0.000007159 -0.000006120 22 1 -0.000006338 -0.000001703 0.000003150 23 1 0.000000820 0.000001655 -0.000002036 24 1 0.000000683 -0.000000084 -0.000001479 25 1 -0.000001214 0.000000251 -0.000000061 26 1 -0.000000602 -0.000000147 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012810 RMS 0.000003397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007128 RMS 0.000001904 Search for a local minimum. Step number 5 out of a maximum of 151 on scan point 31 out of 61 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= -2.02D-07 DEPred=-1.87D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.18D-02 DXMaxT set to 6.41D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00179 0.01341 0.01555 0.01672 0.01769 Eigenvalues --- 0.01861 0.01913 0.01939 0.02011 0.02060 Eigenvalues --- 0.02094 0.02143 0.02152 0.02176 0.02211 Eigenvalues --- 0.02231 0.02278 0.02409 0.02487 0.02576 Eigenvalues --- 0.02774 0.04219 0.13920 0.13928 0.14776 Eigenvalues --- 0.15091 0.15581 0.15840 0.15938 0.15999 Eigenvalues --- 0.16012 0.16140 0.19241 0.21154 0.21583 Eigenvalues --- 0.21770 0.22180 0.22505 0.23188 0.24131 Eigenvalues --- 0.24219 0.25028 0.29474 0.30469 0.33059 Eigenvalues --- 0.33587 0.35007 0.35127 0.35138 0.35184 Eigenvalues --- 0.35197 0.35230 0.35273 0.35656 0.36060 Eigenvalues --- 0.36912 0.37924 0.39059 0.39318 0.40600 Eigenvalues --- 0.41045 0.41453 0.44067 0.46068 0.47902 Eigenvalues --- 0.48887 0.49400 0.50169 0.50716 0.73639 Eigenvalues --- 0.853391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.97018568D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00733 0.03363 -0.05800 0.01704 Iteration 1 RMS(Cart)= 0.00025902 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70133 -0.00000 -0.00000 -0.00001 -0.00001 2.70133 R2 2.73313 -0.00000 -0.00001 0.00000 -0.00000 2.73313 R3 2.63834 0.00000 0.00000 0.00000 0.00001 2.63835 R4 2.58352 0.00000 0.00000 0.00000 0.00001 2.58352 R5 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R6 2.68484 -0.00000 0.00000 -0.00001 -0.00000 2.68484 R7 2.05241 -0.00000 -0.00000 0.00000 -0.00000 2.05241 R8 2.59342 0.00000 0.00000 0.00000 0.00000 2.59343 R9 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 R10 2.71092 -0.00000 -0.00001 -0.00000 -0.00001 2.71091 R11 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04429 R12 2.70522 -0.00000 -0.00001 0.00000 -0.00001 2.70521 R13 2.70221 -0.00000 -0.00001 0.00001 0.00000 2.70222 R14 2.79569 -0.00000 0.00000 -0.00000 0.00000 2.79570 R15 2.73002 0.00000 0.00000 0.00000 0.00000 2.73002 R16 2.70510 -0.00001 -0.00000 -0.00001 -0.00001 2.70509 R17 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R18 2.69991 -0.00000 0.00000 -0.00001 -0.00000 2.69990 R19 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R20 2.58561 0.00000 -0.00000 0.00000 0.00000 2.58561 R21 2.05478 0.00000 0.00000 -0.00000 0.00000 2.05479 R22 2.68456 -0.00000 0.00000 -0.00001 -0.00001 2.68456 R23 2.05304 0.00000 0.00000 -0.00000 0.00000 2.05304 R24 2.59634 0.00000 -0.00000 0.00001 0.00001 2.59635 R25 2.05394 0.00000 -0.00000 0.00000 0.00000 2.05394 R26 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R27 2.31158 0.00001 0.00000 0.00000 0.00000 2.31159 R28 2.08540 -0.00000 0.00000 -0.00001 -0.00001 2.08539 A1 2.10151 -0.00000 -0.00001 0.00000 -0.00001 2.10150 A2 2.09686 0.00000 0.00001 -0.00001 0.00001 2.09686 A3 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A4 2.11348 -0.00000 -0.00000 0.00000 -0.00000 2.11348 A5 2.06053 -0.00000 0.00000 -0.00001 -0.00000 2.06052 A6 2.10918 0.00000 0.00000 0.00000 0.00000 2.10918 A7 2.08006 0.00000 0.00001 -0.00000 0.00000 2.08006 A8 2.10829 -0.00000 -0.00000 -0.00001 -0.00001 2.10829 A9 2.09483 0.00000 -0.00001 0.00001 0.00001 2.09484 A10 2.11844 -0.00000 -0.00001 0.00000 -0.00001 2.11843 A11 2.08381 0.00000 0.00000 0.00001 0.00001 2.08382 A12 2.08094 -0.00000 0.00001 -0.00001 -0.00001 2.08093 A13 2.12623 -0.00000 -0.00001 0.00001 -0.00000 2.12622 A14 2.05239 0.00000 0.00002 -0.00001 0.00001 2.05240 A15 2.10457 -0.00000 -0.00001 0.00001 -0.00001 2.10456 A16 2.02666 0.00000 0.00002 -0.00001 0.00001 2.02667 A17 2.08054 0.00000 0.00001 0.00000 0.00001 2.08055 A18 2.17598 -0.00000 -0.00003 0.00001 -0.00002 2.17596 A19 2.09824 0.00000 -0.00000 -0.00000 -0.00001 2.09824 A20 2.06598 0.00000 -0.00000 0.00003 0.00002 2.06600 A21 2.11896 -0.00000 0.00000 -0.00002 -0.00002 2.11895 A22 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A23 2.16175 -0.00000 -0.00001 -0.00000 -0.00001 2.16174 A24 2.04061 0.00000 0.00001 0.00000 0.00001 2.04062 A25 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A26 2.09735 -0.00000 -0.00000 -0.00000 -0.00000 2.09735 A27 2.09946 0.00000 0.00000 0.00000 0.00000 2.09947 A28 2.13557 -0.00000 -0.00000 -0.00000 -0.00000 2.13557 A29 2.07307 0.00000 0.00000 0.00000 0.00001 2.07308 A30 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A31 2.10912 -0.00000 -0.00000 0.00000 -0.00000 2.10912 A32 2.06339 0.00000 0.00000 -0.00000 0.00000 2.06339 A33 2.11068 -0.00000 -0.00000 0.00000 -0.00000 2.11067 A34 2.08382 0.00000 0.00000 -0.00000 0.00000 2.08382 A35 2.10487 -0.00000 -0.00000 -0.00000 -0.00001 2.10486 A36 2.09450 0.00000 -0.00000 0.00000 0.00000 2.09450 A37 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A38 2.08171 0.00000 -0.00000 0.00001 0.00001 2.08172 A39 2.08010 -0.00000 0.00000 -0.00001 -0.00001 2.08010 A40 2.11410 -0.00000 -0.00001 -0.00000 -0.00001 2.11409 A41 2.06793 -0.00000 -0.00001 0.00000 -0.00001 2.06792 A42 2.10116 0.00000 0.00002 -0.00000 0.00001 2.10117 A43 2.22513 0.00000 0.00002 -0.00001 0.00001 2.22514 A44 2.00713 -0.00001 -0.00004 0.00000 -0.00004 2.00709 A45 2.05092 0.00001 0.00002 0.00001 0.00003 2.05095 D1 -0.00001 -0.00000 0.00005 -0.00001 0.00004 0.00003 D2 3.14158 -0.00000 0.00003 -0.00000 0.00003 -3.14158 D3 3.14157 -0.00000 0.00011 -0.00002 0.00009 -3.14152 D4 -0.00003 0.00000 0.00008 -0.00001 0.00007 0.00005 D5 0.00012 0.00000 -0.00014 0.00002 -0.00011 0.00001 D6 -3.14157 0.00000 -0.00006 0.00001 -0.00005 3.14157 D7 -3.14146 -0.00000 -0.00019 0.00003 -0.00016 3.14156 D8 0.00004 0.00000 -0.00011 0.00002 -0.00010 -0.00006 D9 -3.14144 -0.00000 -0.00009 -0.00004 -0.00013 -3.14157 D10 0.00010 -0.00000 -0.00004 -0.00001 -0.00006 0.00005 D11 0.00014 -0.00000 -0.00004 -0.00004 -0.00008 0.00006 D12 -3.14150 0.00000 0.00001 -0.00002 -0.00001 -3.14151 D13 -0.00009 0.00000 0.00005 0.00000 0.00005 -0.00004 D14 3.14158 0.00000 -0.00001 0.00000 -0.00000 3.14158 D15 3.14151 0.00000 0.00007 -0.00001 0.00007 3.14158 D16 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 D17 0.00008 -0.00000 -0.00006 -0.00000 -0.00007 0.00001 D18 -3.14145 -0.00000 -0.00011 0.00002 -0.00010 -3.14154 D19 3.14159 0.00000 -0.00001 -0.00000 -0.00001 3.14158 D20 0.00006 0.00000 -0.00006 0.00002 -0.00004 0.00002 D21 0.00004 -0.00000 -0.00003 0.00001 -0.00001 0.00003 D22 -3.14140 -0.00000 -0.00013 0.00000 -0.00013 -3.14153 D23 3.14157 -0.00000 0.00002 -0.00000 0.00002 3.14159 D24 0.00012 -0.00000 -0.00008 -0.00002 -0.00010 0.00003 D25 -0.00014 0.00000 0.00012 -0.00002 0.00010 -0.00004 D26 3.14156 -0.00000 0.00004 -0.00001 0.00003 3.14159 D27 3.14130 0.00000 0.00023 -0.00001 0.00022 3.14152 D28 -0.00019 0.00000 0.00015 0.00000 0.00015 -0.00004 D29 -0.00029 0.00000 0.00021 0.00005 0.00025 -0.00004 D30 3.14111 0.00000 0.00037 -0.00004 0.00033 3.14144 D31 3.14120 0.00000 0.00029 0.00003 0.00032 3.14152 D32 -0.00059 0.00000 0.00045 -0.00005 0.00040 -0.00019 D33 0.00037 -0.00000 -0.00015 -0.00008 -0.00023 0.00014 D34 -3.14122 -0.00000 -0.00014 -0.00010 -0.00025 -3.14147 D35 -3.14102 -0.00000 -0.00032 0.00000 -0.00031 -3.14134 D36 0.00057 -0.00000 -0.00031 -0.00001 -0.00032 0.00024 D37 -3.14159 -0.00001 0.00000 0.00000 -0.00000 -3.14159 D38 -0.00026 0.00000 0.00010 0.00010 0.00020 -0.00006 D39 -0.00020 -0.00001 0.00016 -0.00008 0.00008 -0.00012 D40 3.14114 0.00000 0.00026 0.00002 0.00027 3.14141 D41 -0.00019 0.00000 -0.00000 0.00006 0.00005 -0.00014 D42 3.14141 -0.00000 -0.00001 0.00003 0.00002 3.14143 D43 3.14140 0.00000 -0.00001 0.00008 0.00007 3.14147 D44 -0.00018 0.00000 -0.00002 0.00005 0.00003 -0.00015 D45 -3.14142 -0.00000 0.00001 -0.00002 -0.00001 -3.14143 D46 0.00018 0.00000 0.00001 -0.00003 -0.00002 0.00016 D47 0.00017 -0.00000 0.00002 -0.00004 -0.00002 0.00015 D48 -3.14142 -0.00000 0.00002 -0.00005 -0.00003 -3.14145 D49 -0.00006 0.00000 0.00010 0.00000 0.00010 0.00004 D50 3.14158 -0.00000 0.00005 -0.00002 0.00003 -3.14157 D51 3.14152 0.00000 0.00011 0.00003 0.00014 -3.14153 D52 -0.00002 0.00000 0.00006 0.00001 0.00006 0.00004 D53 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D54 -3.14153 0.00000 0.00000 -0.00001 -0.00000 -3.14154 D55 -3.14151 -0.00000 -0.00000 -0.00005 -0.00006 -3.14157 D56 0.00007 -0.00000 -0.00000 -0.00004 -0.00004 0.00003 D57 0.00007 -0.00000 0.00001 -0.00001 -0.00000 0.00007 D58 -3.14156 -0.00000 0.00001 -0.00001 -0.00000 -3.14156 D59 -3.14152 -0.00000 0.00001 -0.00003 -0.00002 -3.14153 D60 0.00004 -0.00000 0.00001 -0.00002 -0.00002 0.00003 D61 -0.00008 -0.00000 -0.00001 0.00002 0.00001 -0.00007 D62 3.14143 0.00000 0.00002 0.00005 0.00006 3.14150 D63 3.14154 -0.00000 -0.00001 0.00002 0.00001 3.14155 D64 -0.00012 0.00000 0.00002 0.00004 0.00006 -0.00006 D65 -0.00004 0.00000 -0.00000 0.00001 0.00000 -0.00004 D66 3.14155 0.00000 -0.00001 0.00002 0.00001 3.14156 D67 -3.14156 -0.00000 -0.00003 -0.00002 -0.00005 3.14158 D68 0.00003 -0.00000 -0.00003 -0.00001 -0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001443 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-2.665034D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4295 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4463 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3962 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3671 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4208 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3724 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4346 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0818 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4315 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4299 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4794 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4447 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4315 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3966 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4287 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3682 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4206 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3739 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0869 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0796 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2232 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1035 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4074 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.1411 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.4515 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0936 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.0594 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8469 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1784 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.7964 -DE/DX = 0.0 ! ! A9 A(4,3,25) 120.0252 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.3775 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3935 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.2289 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.8237 -DE/DX = 0.0 ! ! A14 A(4,5,23) 117.5934 -DE/DX = 0.0 ! ! A15 A(6,5,23) 120.5828 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.1193 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2063 -DE/DX = 0.0 ! ! A18 A(5,6,7) 124.6744 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2203 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.372 -DE/DX = 0.0 ! ! A21 A(8,7,20) 121.4077 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.2226 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.8591 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.9183 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5401 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.1695 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.2904 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3591 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.7781 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8628 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8437 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2235 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.9328 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.3939 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.6 -DE/DX = 0.0 ! ! A36 A(14,13,18) 120.0061 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.5456 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.2732 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.1812 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.129 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.4836 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.3874 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.4908 -DE/DX = 0.0 ! ! A44 A(7,20,22) 115.0002 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.509 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -180.0009 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -180.0012 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0068 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0013 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 180.0076 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.0021 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) -179.9911 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 0.0059 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.0081 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) -179.9949 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0054 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9995 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.9952 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0044 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.9916 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9996 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.0036 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0025 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -179.9891 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.9985 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.0069 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0079 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.998 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 179.9835 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -0.0107 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -0.0167 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) 179.9722 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 179.9773 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) -0.0338 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0212 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) -179.9789 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) -179.9674 -DE/DX = 0.0 ! ! D36 D(20,7,8,15) 0.0326 -DE/DX = 0.0 ! ! D37 D(6,7,20,21) -180.0 -DE/DX = 0.0 ! ! D38 D(6,7,20,22) -0.0148 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) -0.0112 -DE/DX = 0.0 ! ! D40 D(8,7,20,22) 179.9739 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -0.0111 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 179.9895 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 179.9889 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -0.0105 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.9903 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 0.0101 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 0.0097 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -179.99 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.0036 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) -180.0006 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -180.0042 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) -0.0012 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.0039 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.9966 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.9955 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.0041 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.0039 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9981 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.9956 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.0024 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.0049 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.9909 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9971 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.0071 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0023 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 179.9974 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 180.002 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00870313 RMS(Int)= 0.00575378 Iteration 2 RMS(Cart)= 0.00019062 RMS(Int)= 0.00575044 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00575044 Iteration 1 RMS(Cart)= 0.00370204 RMS(Int)= 0.00244591 Iteration 2 RMS(Cart)= 0.00157578 RMS(Int)= 0.00272844 Iteration 3 RMS(Cart)= 0.00067062 RMS(Int)= 0.00299223 Iteration 4 RMS(Cart)= 0.00028539 RMS(Int)= 0.00312349 Iteration 5 RMS(Cart)= 0.00012145 RMS(Int)= 0.00318227 Iteration 6 RMS(Cart)= 0.00005169 RMS(Int)= 0.00320779 Iteration 7 RMS(Cart)= 0.00002200 RMS(Int)= 0.00321873 Iteration 8 RMS(Cart)= 0.00000936 RMS(Int)= 0.00322340 Iteration 9 RMS(Cart)= 0.00000398 RMS(Int)= 0.00322539 Iteration 10 RMS(Cart)= 0.00000170 RMS(Int)= 0.00322624 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00322660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002238 0.024526 -0.015497 2 6 0 -0.004983 0.067598 1.413334 3 6 0 1.163352 0.137688 2.119833 4 6 0 2.397387 0.168063 1.416438 5 6 0 2.439505 0.127894 0.045288 6 6 0 1.245479 0.053585 -0.746382 7 6 0 1.218625 0.005899 -2.176919 8 6 0 -0.030024 -0.054465 -2.871271 9 6 0 -1.258845 -0.081956 -2.112110 10 6 0 -1.207336 -0.043879 -0.717061 11 1 0 -2.139872 -0.064256 -0.156075 12 6 0 -2.517468 -0.145316 -2.785250 13 6 0 -2.581293 -0.180075 -4.151557 14 6 0 -1.378322 -0.152489 -4.906674 15 6 0 -0.148374 -0.092168 -4.297351 16 1 0 0.754091 -0.072969 -4.889544 17 1 0 -1.431294 -0.180117 -5.991927 18 1 0 -3.540552 -0.227920 -4.659346 19 1 0 -3.422446 -0.164337 -2.182775 20 6 0 2.504767 0.055994 -2.906317 21 8 0 2.671034 0.128258 -4.116315 22 1 0 3.401203 0.114343 -2.265384 23 1 0 3.412370 0.153412 -0.427103 24 1 0 3.328164 0.223850 1.974493 25 1 0 1.155615 0.170468 3.205403 26 1 0 -0.964657 0.043788 1.923886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429482 0.000000 3 C 2.435373 1.367135 0.000000 4 C 2.798078 2.404471 1.420750 0.000000 5 C 2.444686 2.801911 2.435652 1.372385 0.000000 6 C 1.446318 2.495641 2.868625 2.453117 1.434559 7 C 2.482459 3.793539 4.299129 3.785233 2.538432 8 C 2.857001 4.286416 5.135386 4.932168 3.825982 9 C 2.446668 3.744769 4.881048 5.087356 4.286746 10 C 1.396112 2.448808 3.701498 4.194134 3.729628 11 H 2.144090 2.652958 4.016445 4.807649 4.587828 12 C 3.745232 4.897553 6.139085 6.473653 5.714733 13 C 4.878564 6.137323 7.311202 7.477368 6.551089 14 C 5.084147 6.471243 7.477707 7.371599 6.259100 15 C 4.285936 5.714719 6.553908 6.260671 5.060045 16 H 4.933343 6.349978 7.024475 6.521037 5.218576 17 H 6.148316 7.545437 8.522549 8.346490 7.178156 18 H 5.843691 7.033137 8.259398 8.504767 7.617169 19 H 4.053465 4.966371 6.295490 6.850932 6.277908 20 C 3.826605 4.995834 5.202716 4.325540 2.953201 21 O 4.896310 6.143432 6.415820 5.539659 4.168039 22 H 4.080867 5.013706 4.923277 3.816588 2.502849 23 H 3.441741 3.882379 3.397825 2.104531 1.081790 24 H 3.884761 3.383664 2.171396 1.086685 2.126206 25 H 3.425803 2.137542 1.086093 2.177705 3.411234 26 H 2.165140 1.087293 2.139073 3.402394 3.889027 6 7 8 9 10 6 C 0.000000 7 C 1.431584 0.000000 8 C 2.480672 1.429997 0.000000 9 C 2.855735 2.479874 1.444673 0.000000 10 C 2.454925 2.831775 2.454953 1.396520 0.000000 11 H 3.438452 3.920234 3.438581 2.145366 1.088459 12 C 4.284427 3.788315 2.490589 1.428728 2.450336 13 C 5.127768 4.286393 2.857252 2.432662 3.701632 14 C 4.922888 3.771045 2.443436 2.798005 4.194507 15 C 3.817519 2.524784 1.431480 2.451230 3.733927 16 H 4.174119 2.753243 2.165319 3.430180 4.610603 17 H 5.893681 4.648759 3.423133 3.884888 5.281376 18 H 6.188427 5.372791 3.943489 3.422850 4.584690 19 H 4.888787 4.644196 3.463325 2.166321 2.658861 20 C 2.500226 1.479422 2.537438 3.848969 4.310745 21 O 3.659813 2.426050 2.979805 4.416444 5.160069 22 H 2.637841 2.187061 3.488397 4.666699 4.864255 23 H 2.192560 2.810006 4.226966 4.971408 4.632999 24 H 3.430703 4.661746 5.902229 6.150975 5.280804 25 H 3.954535 5.385207 6.195345 5.845450 4.584234 26 H 3.466285 4.645941 4.886381 4.048657 2.653522 11 12 13 14 15 11 H 0.000000 12 C 2.657388 0.000000 13 C 4.021460 1.368239 0.000000 14 C 4.812061 2.407934 1.420600 0.000000 15 C 4.595325 2.811028 2.438868 1.373930 0.000000 16 H 5.548047 3.890551 3.417731 2.133964 1.079586 17 H 5.879853 3.385818 2.170128 1.086896 2.127253 18 H 4.718913 2.136764 1.086423 2.177636 3.414138 19 H 2.400526 1.087347 2.141002 3.405614 3.898228 20 C 5.399163 5.027726 5.241599 4.373016 2.999348 21 O 6.234210 5.363500 5.261488 4.135307 2.833801 22 H 5.931661 5.947130 6.279698 5.467309 4.095246 23 H 5.563113 6.388511 7.064472 6.565885 5.264791 24 H 5.875521 7.547374 8.521346 8.345243 7.177897 25 H 4.713266 7.034145 8.259070 8.504759 7.619757 26 H 2.391452 4.962152 6.290838 6.845889 6.276034 16 17 18 19 20 16 H 0.000000 17 H 2.450028 0.000000 18 H 4.303598 2.495400 0.000000 19 H 4.977792 4.298206 2.480201 0.000000 20 C 2.648526 5.006927 6.300761 5.975274 0.000000 21 O 2.076787 4.521295 6.245442 6.399585 1.223505 22 H 3.732092 6.109572 7.350929 6.829837 1.103539 23 H 5.199142 7.385092 8.148645 7.063855 2.641918 24 H 7.336822 9.288674 9.559873 7.937524 4.952621 25 H 8.108555 9.560643 9.168805 7.078362 6.259907 26 H 7.027842 7.932716 7.074462 4.790481 5.947093 21 22 23 24 25 21 O 0.000000 22 H 1.989796 0.000000 23 H 3.763043 1.838730 0.000000 24 H 6.126900 4.241919 2.404104 0.000000 25 H 7.477021 5.913994 4.276487 2.497591 0.000000 26 H 7.050491 6.051091 4.969662 4.296894 2.480704 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9711325 0.4413084 0.3034633 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1867650770 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000556 -0.008928 0.000188 Rot= 0.999997 -0.001439 -0.000095 -0.002051 Ang= -0.29 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) = -652.845272679 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006241 0.000160509 -0.000009319 2 6 0.000008336 0.000023332 0.000000039 3 6 -0.000001507 0.000020849 0.000002728 4 6 0.000012428 -0.000028359 -0.000002689 5 6 0.000008043 -0.000185062 0.000028041 6 6 0.000142544 -0.001260654 0.000007020 7 6 -0.000269341 -0.000496496 -0.000017873 8 6 0.000037784 -0.000379011 -0.000005437 9 6 0.000004147 0.000030242 -0.000035242 10 6 -0.000017390 0.000098234 0.000018401 11 1 0.000003618 -0.000048287 -0.000000481 12 6 0.000002262 -0.000009848 -0.000004354 13 6 -0.000000742 0.000110909 0.000002579 14 6 0.000034622 -0.000080499 -0.000032435 15 6 0.000056452 -0.000609183 0.000063608 16 1 0.000005824 0.000233258 -0.000031666 17 1 0.000000617 -0.000009849 0.000000847 18 1 0.000003467 0.000009213 -0.000002047 19 1 0.000003334 -0.000035203 0.000000773 20 6 -0.000325521 0.009627469 0.000029301 21 8 0.000044584 -0.003867183 0.000027276 22 1 0.000250837 -0.003305067 -0.000045550 23 1 0.000002975 -0.000019647 0.000012223 24 1 -0.000000206 0.000012265 -0.000000767 25 1 -0.000000635 0.000002387 -0.000000835 26 1 -0.000000292 0.000005679 -0.000004140 ------------------------------------------------------------------- Cartesian Forces: Max 0.009627469 RMS 0.001247307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003841272 RMS 0.000575023 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00180 0.01340 0.01556 0.01672 0.01769 Eigenvalues --- 0.01861 0.01913 0.01939 0.02011 0.02060 Eigenvalues --- 0.02094 0.02143 0.02152 0.02176 0.02212 Eigenvalues --- 0.02232 0.02278 0.02410 0.02487 0.02577 Eigenvalues --- 0.02775 0.04217 0.13919 0.13927 0.14776 Eigenvalues --- 0.15092 0.15581 0.15841 0.15938 0.15999 Eigenvalues --- 0.16012 0.16140 0.19242 0.21153 0.21580 Eigenvalues --- 0.21768 0.22177 0.22504 0.23187 0.24130 Eigenvalues --- 0.24218 0.25028 0.29473 0.30473 0.33060 Eigenvalues --- 0.33584 0.35007 0.35127 0.35138 0.35184 Eigenvalues --- 0.35197 0.35230 0.35273 0.35656 0.36060 Eigenvalues --- 0.36912 0.37925 0.39059 0.39318 0.40600 Eigenvalues --- 0.41044 0.41453 0.44067 0.46066 0.47901 Eigenvalues --- 0.48887 0.49400 0.50167 0.50716 0.73633 Eigenvalues --- 0.853391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.16720885D-04 EMin= 1.79928582D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06004005 RMS(Int)= 0.00285354 Iteration 2 RMS(Cart)= 0.00321049 RMS(Int)= 0.00033925 Iteration 3 RMS(Cart)= 0.00001587 RMS(Int)= 0.00033905 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033905 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70133 0.00000 0.00000 -0.00007 -0.00009 2.70124 R2 2.73314 0.00002 0.00000 0.00063 0.00062 2.73376 R3 2.63827 0.00006 0.00000 0.00009 0.00001 2.63828 R4 2.58351 0.00001 0.00000 -0.00015 -0.00016 2.58335 R5 2.05469 -0.00000 0.00000 -0.00002 -0.00002 2.05467 R6 2.68483 0.00001 0.00000 -0.00024 -0.00023 2.68459 R7 2.05242 -0.00000 0.00000 -0.00001 -0.00001 2.05241 R8 2.59343 -0.00001 0.00000 0.00007 0.00009 2.59352 R9 2.05354 0.00000 0.00000 -0.00002 -0.00002 2.05352 R10 2.71092 0.00002 0.00000 0.00011 0.00012 2.71104 R11 2.04429 -0.00000 0.00000 -0.00028 -0.00028 2.04400 R12 2.70530 -0.00004 0.00000 0.00085 0.00093 2.70623 R13 2.70230 -0.00014 0.00000 0.00041 0.00049 2.70279 R14 2.79570 0.00005 0.00000 -0.00050 -0.00050 2.79520 R15 2.73004 -0.00007 0.00000 -0.00029 -0.00027 2.72976 R16 2.70510 -0.00003 0.00000 0.00009 0.00010 2.70521 R17 2.63904 0.00005 0.00000 -0.00016 -0.00024 2.63880 R18 2.69991 0.00000 0.00000 -0.00006 -0.00007 2.69984 R19 2.05689 -0.00000 0.00000 -0.00002 -0.00002 2.05687 R20 2.58560 0.00003 0.00000 -0.00001 -0.00002 2.58557 R21 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R22 2.68454 0.00002 0.00000 -0.00008 -0.00009 2.68445 R23 2.05304 -0.00000 0.00000 -0.00001 -0.00001 2.05303 R24 2.59635 -0.00002 0.00000 0.00002 0.00002 2.59637 R25 2.05394 -0.00000 0.00000 0.00001 0.00001 2.05395 R26 2.04012 0.00003 0.00000 -0.00003 -0.00003 2.04009 R27 2.31209 -0.00025 0.00000 -0.00021 -0.00021 2.31188 R28 2.08539 0.00000 0.00000 -0.00106 -0.00106 2.08433 A1 2.10153 -0.00002 0.00000 0.00062 0.00058 2.10210 A2 2.09682 0.00001 0.00000 -0.00130 -0.00127 2.09556 A3 2.08483 0.00001 0.00000 0.00067 0.00067 2.08550 A4 2.11349 0.00001 0.00000 0.00016 0.00011 2.11360 A5 2.06052 -0.00001 0.00000 -0.00021 -0.00020 2.06033 A6 2.10918 -0.00000 0.00000 0.00005 0.00007 2.10924 A7 2.08005 0.00001 0.00000 -0.00053 -0.00057 2.07948 A8 2.10829 -0.00000 0.00000 0.00017 0.00017 2.10846 A9 2.09485 -0.00000 0.00000 0.00035 0.00035 2.09520 A10 2.11844 -0.00000 0.00000 0.00037 0.00035 2.11879 A11 2.08382 0.00000 0.00000 0.00009 0.00008 2.08391 A12 2.08093 0.00000 0.00000 -0.00046 -0.00047 2.08046 A13 2.12625 -0.00000 0.00000 0.00049 0.00042 2.12668 A14 2.05239 -0.00001 0.00000 -0.00178 -0.00185 2.05054 A15 2.10454 0.00001 0.00000 0.00131 0.00124 2.10578 A16 2.02662 0.00001 0.00000 -0.00115 -0.00131 2.02531 A17 2.08073 -0.00009 0.00000 -0.00134 -0.00125 2.07949 A18 2.17583 0.00008 0.00000 0.00252 0.00239 2.17822 A19 2.09785 0.00012 0.00000 0.00031 -0.00013 2.09772 A20 2.06603 0.00014 0.00000 0.00258 0.00177 2.06779 A21 2.11898 -0.00024 0.00000 -0.00125 -0.00205 2.11693 A22 2.08101 0.00002 0.00000 0.00030 0.00043 2.08144 A23 2.16161 -0.00009 0.00000 -0.00001 -0.00013 2.16148 A24 2.04057 0.00007 0.00000 -0.00030 -0.00034 2.04022 A25 2.08638 -0.00004 0.00000 -0.00042 -0.00045 2.08594 A26 2.09737 -0.00004 0.00000 0.00043 0.00045 2.09783 A27 2.09943 0.00008 0.00000 0.00000 -0.00001 2.09942 A28 2.13549 -0.00000 0.00000 0.00020 0.00010 2.13559 A29 2.07311 0.00000 0.00000 -0.00017 -0.00013 2.07298 A30 2.07458 0.00000 0.00000 -0.00004 0.00001 2.07459 A31 2.10912 -0.00001 0.00000 -0.00018 -0.00017 2.10895 A32 2.06339 0.00000 0.00000 0.00009 0.00009 2.06348 A33 2.11067 0.00001 0.00000 0.00009 0.00009 2.11076 A34 2.08381 0.00002 0.00000 -0.00011 -0.00012 2.08369 A35 2.10487 -0.00000 0.00000 0.00005 0.00006 2.10493 A36 2.09451 -0.00001 0.00000 0.00005 0.00006 2.09457 A37 2.12138 -0.00003 0.00000 0.00015 0.00015 2.12153 A38 2.08172 0.00001 0.00000 0.00002 0.00002 2.08174 A39 2.08009 0.00001 0.00000 -0.00017 -0.00018 2.07992 A40 2.11412 -0.00002 0.00000 0.00000 0.00003 2.11415 A41 2.06791 0.00002 0.00000 0.00013 0.00010 2.06801 A42 2.10116 -0.00001 0.00000 -0.00012 -0.00015 2.10101 A43 2.22399 0.00016 0.00000 0.00169 -0.00051 2.22348 A44 2.00605 0.00032 0.00000 0.00524 0.00304 2.00910 A45 2.04977 0.00002 0.00000 0.00250 0.00030 2.05007 D1 0.00072 -0.00003 0.00000 0.01213 0.01212 0.01284 D2 3.14149 -0.00000 0.00000 0.00605 0.00605 -3.13565 D3 -3.13905 -0.00011 0.00000 0.01747 0.01744 -3.12161 D4 0.00172 -0.00008 0.00000 0.01138 0.01137 0.01309 D5 -0.00111 0.00006 0.00000 -0.02851 -0.02848 -0.02959 D6 3.13892 0.00013 0.00000 -0.00819 -0.00820 3.13071 D7 3.13867 0.00014 0.00000 -0.03381 -0.03377 3.10490 D8 -0.00448 0.00020 0.00000 -0.01349 -0.01350 -0.01798 D9 3.13643 0.00019 0.00000 -0.01231 -0.01229 3.12414 D10 -0.00084 -0.00001 0.00000 -0.00902 -0.00900 -0.00984 D11 -0.00336 0.00011 0.00000 -0.00702 -0.00702 -0.01038 D12 -3.14063 -0.00008 0.00000 -0.00373 -0.00373 3.13882 D13 0.00013 -0.00002 0.00000 0.00848 0.00848 0.00861 D14 3.14128 0.00001 0.00000 -0.00203 -0.00202 3.13926 D15 -3.14062 -0.00005 0.00000 0.01473 0.01472 -3.12589 D16 0.00053 -0.00002 0.00000 0.00422 0.00422 0.00475 D17 -0.00054 0.00004 0.00000 -0.01159 -0.01158 -0.01212 D18 3.14149 0.00001 0.00000 -0.02067 -0.02067 3.12082 D19 3.14149 0.00001 0.00000 -0.00116 -0.00116 3.14033 D20 0.00034 -0.00002 0.00000 -0.01025 -0.01025 -0.00991 D21 0.00009 -0.00000 0.00000 -0.00645 -0.00646 -0.00637 D22 -3.14061 -0.00004 0.00000 -0.02825 -0.02825 3.11433 D23 3.14124 0.00002 0.00000 0.00261 0.00261 -3.13933 D24 0.00054 -0.00001 0.00000 -0.01918 -0.01917 -0.01864 D25 0.00072 -0.00004 0.00000 0.02589 0.02587 0.02659 D26 -3.13921 -0.00011 0.00000 0.00434 0.00431 -3.13491 D27 3.14140 -0.00001 0.00000 0.04832 0.04833 -3.09346 D28 0.00147 -0.00008 0.00000 0.02677 0.02676 0.02823 D29 0.01221 -0.00045 0.00000 0.02770 0.02770 0.03990 D30 3.12674 0.00013 0.00000 0.09558 0.09565 -3.06080 D31 -3.13109 -0.00039 0.00000 0.04988 0.04988 -3.08121 D32 -0.01656 0.00020 0.00000 0.11776 0.11783 0.10127 D33 -0.01217 0.00040 0.00000 -0.02175 -0.02176 -0.03392 D34 3.13101 0.00045 0.00000 -0.01367 -0.01369 3.11732 D35 -3.12586 -0.00021 0.00000 -0.09179 -0.09172 3.06561 D36 0.01731 -0.00016 0.00000 -0.08371 -0.08364 -0.06633 D37 -3.03688 -0.00384 0.00000 0.00000 0.00001 -3.03687 D38 0.01361 0.00283 0.00000 0.12748 0.12745 0.14106 D39 0.07731 -0.00324 0.00000 0.06877 0.06877 0.14608 D40 3.12779 0.00343 0.00000 0.19625 0.19622 -2.95918 D41 0.00440 -0.00009 0.00000 0.00145 0.00146 0.00586 D42 -3.13908 -0.00004 0.00000 0.00680 0.00680 -3.13228 D43 -3.13866 -0.00014 0.00000 -0.00607 -0.00606 3.13846 D44 0.00104 -0.00009 0.00000 -0.00073 -0.00072 0.00032 D45 3.13937 0.00003 0.00000 -0.00610 -0.00609 3.13328 D46 -0.00136 -0.00011 0.00000 -0.01349 -0.01349 -0.01485 D47 -0.00067 0.00007 0.00000 0.00181 0.00180 0.00113 D48 -3.14140 -0.00007 0.00000 -0.00559 -0.00559 3.13619 D49 0.00341 -0.00017 0.00000 0.01310 0.01310 0.01650 D50 3.14067 0.00003 0.00000 0.00980 0.00981 -3.13270 D51 -3.13629 -0.00022 0.00000 0.00775 0.00775 -3.12854 D52 0.00097 -0.00002 0.00000 0.00445 0.00446 0.00544 D53 -0.00066 0.00003 0.00000 -0.00085 -0.00086 -0.00152 D54 -3.14141 -0.00000 0.00000 -0.00091 -0.00091 3.14086 D55 3.13902 0.00008 0.00000 0.00454 0.00453 -3.13963 D56 -0.00173 0.00005 0.00000 0.00448 0.00448 0.00275 D57 -0.00012 0.00004 0.00000 0.00137 0.00137 0.00125 D58 -3.14125 -0.00000 0.00000 0.00120 0.00120 -3.14005 D59 3.14061 0.00007 0.00000 0.00143 0.00142 -3.14115 D60 -0.00052 0.00003 0.00000 0.00125 0.00125 0.00073 D61 0.00050 -0.00005 0.00000 -0.00028 -0.00028 0.00022 D62 -3.14152 -0.00001 0.00000 0.00175 0.00175 -3.13977 D63 -3.14155 -0.00002 0.00000 -0.00011 -0.00011 3.14153 D64 -0.00039 0.00003 0.00000 0.00192 0.00192 0.00153 D65 -0.00009 -0.00000 0.00000 -0.00136 -0.00135 -0.00144 D66 3.14063 0.00014 0.00000 0.00618 0.00618 -3.13638 D67 -3.14125 -0.00005 0.00000 -0.00339 -0.00338 3.13855 D68 -0.00053 0.00009 0.00000 0.00415 0.00415 0.00362 Item Value Threshold Converged? Maximum Force 0.003335 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.498283 0.001800 NO RMS Displacement 0.060239 0.001200 NO Predicted change in Energy=-4.542633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000707 0.006935 -0.015424 2 6 0 -0.003092 0.036073 1.413710 3 6 0 1.162345 0.137561 2.121019 4 6 0 2.393312 0.225601 1.417353 5 6 0 2.436578 0.196666 0.045911 6 6 0 1.247502 0.068817 -0.746485 7 6 0 1.219854 0.024062 -2.177593 8 6 0 -0.029601 -0.031257 -2.871451 9 6 0 -1.257206 -0.084074 -2.111939 10 6 0 -1.203899 -0.073134 -0.716606 11 1 0 -2.134888 -0.121758 -0.154811 12 6 0 -2.515942 -0.151282 -2.784420 13 6 0 -2.581077 -0.164950 -4.151028 14 6 0 -1.379325 -0.113035 -4.906715 15 6 0 -0.149300 -0.049495 -4.297855 16 1 0 0.751796 -0.005903 -4.890812 17 1 0 -1.433268 -0.122270 -5.992241 18 1 0 -3.540372 -0.214688 -4.658549 19 1 0 -3.419826 -0.190474 -2.181275 20 6 0 2.506083 -0.016571 -2.906890 21 8 0 2.676421 0.044592 -4.116821 22 1 0 3.399303 -0.149337 -2.273569 23 1 0 3.405348 0.294182 -0.425174 24 1 0 3.320550 0.326005 1.975039 25 1 0 1.153731 0.161456 3.206809 26 1 0 -0.961847 -0.018302 1.923631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429437 0.000000 3 C 2.435335 1.367051 0.000000 4 C 2.797360 2.403890 1.420626 0.000000 5 C 2.444018 2.801545 2.435824 1.372430 0.000000 6 C 1.446643 2.496298 2.869592 2.453499 1.434621 7 C 2.482254 3.793837 4.300495 3.786985 2.540507 8 C 2.856443 4.285772 5.135561 4.932578 3.826876 9 C 2.446631 3.743987 4.880705 5.087051 4.287093 10 C 1.396117 2.447879 3.700759 4.193203 3.729248 11 H 2.144005 2.651363 4.014772 4.805930 4.586936 12 C 3.745117 4.896307 6.138124 6.472845 5.714831 13 C 4.878357 6.136182 7.310492 7.476894 6.551482 14 C 5.083661 6.470242 7.477429 7.371656 6.259835 15 C 4.285429 5.714077 6.554186 6.261323 5.061192 16 H 4.932921 6.349695 7.025305 6.522355 5.220225 17 H 6.147790 7.544441 8.522306 8.346605 7.178907 18 H 5.843540 7.031896 8.258460 8.504061 7.617419 19 H 4.053385 4.964808 6.293936 6.849512 6.277555 20 C 3.825968 4.996631 5.206655 4.332487 2.961306 21 O 4.897174 6.145457 6.419636 5.544366 4.172408 22 H 4.083392 5.020627 4.939504 3.843892 2.535063 23 H 3.441218 3.881441 3.396866 2.103290 1.081641 24 H 3.883955 3.383157 2.171330 1.086676 2.125952 25 H 3.425803 2.137560 1.086087 2.177804 3.411483 26 H 2.164967 1.087284 2.139029 3.401896 3.888616 6 7 8 9 10 6 C 0.000000 7 C 1.432074 0.000000 8 C 2.481227 1.430258 0.000000 9 C 2.856817 2.480289 1.444529 0.000000 10 C 2.455690 2.831697 2.454402 1.396394 0.000000 11 H 3.439035 3.920103 3.438104 2.145250 1.088448 12 C 4.285457 3.788821 2.490758 1.428693 2.450188 13 C 5.128701 4.286869 2.857485 2.432500 3.701392 14 C 4.923496 3.771291 2.443511 2.797593 4.193970 15 C 3.818021 2.524977 1.431534 2.450894 3.733374 16 H 4.174536 2.753459 2.165420 3.429918 4.610126 17 H 5.894150 4.648872 3.423141 3.884482 5.280847 18 H 6.189374 5.373257 3.943714 3.422737 4.584546 19 H 4.889766 4.644639 3.463426 2.166345 2.658826 20 C 2.501732 1.479159 2.535974 3.846927 4.308655 21 O 3.660814 2.425410 2.979807 4.416959 5.160640 22 H 2.647607 2.188441 3.482640 4.659770 4.859980 23 H 2.193246 2.814306 4.229545 4.972692 4.633035 24 H 3.430797 4.663523 5.902509 6.150399 5.279669 25 H 3.955491 5.386560 6.195374 5.844825 4.583300 26 H 3.466747 4.645606 4.884881 4.046899 2.651876 11 12 13 14 15 11 H 0.000000 12 C 2.657239 0.000000 13 C 4.021281 1.368227 0.000000 14 C 4.811606 2.407799 1.420551 0.000000 15 C 4.594845 2.811021 2.438940 1.373939 0.000000 16 H 5.547619 3.890519 3.417693 2.133872 1.079571 17 H 5.879444 3.385725 2.170104 1.086904 2.127161 18 H 4.718864 2.136781 1.086415 2.177623 3.414199 19 H 2.400488 1.087348 2.141046 3.405534 3.898221 20 C 5.396630 5.025324 5.239188 4.370927 2.997821 21 O 6.234893 5.364167 5.261783 4.134955 2.833077 22 H 5.925974 5.937264 6.268177 5.456195 4.086598 23 H 5.562403 6.389535 7.066121 6.568343 5.267950 24 H 5.873548 7.546185 8.520501 8.345066 7.178444 25 H 4.711233 7.032719 8.257911 8.504175 7.619867 26 H 2.388860 4.959703 6.288473 6.843749 6.274400 16 17 18 19 20 16 H 0.000000 17 H 2.449734 0.000000 18 H 4.303515 2.495428 0.000000 19 H 4.977759 4.298200 2.480323 0.000000 20 C 2.648317 5.004903 6.298188 5.972701 0.000000 21 O 2.075040 4.520463 6.245735 6.400454 1.223393 22 H 3.725564 6.097786 7.338357 6.819877 1.102979 23 H 5.203202 7.387684 8.150057 7.064119 2.657848 24 H 7.338159 9.288557 9.558718 7.935639 4.961244 25 H 8.109317 9.560104 9.167330 7.076209 6.264013 26 H 7.026619 7.930579 7.071949 4.787647 5.946467 21 22 23 24 25 21 O 0.000000 22 H 1.989408 0.000000 23 H 3.771191 1.900870 0.000000 24 H 6.132280 4.275842 2.401922 0.000000 25 H 7.481163 5.930744 4.275359 2.497887 0.000000 26 H 7.051809 6.054196 4.968594 4.296524 2.480832 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9707688 0.4412110 0.3034682 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1154434555 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000432 0.012199 0.000063 Rot= 0.999997 0.001503 0.000127 0.001954 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845622130 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103371 0.000004832 -0.000033546 2 6 -0.000057829 -0.000010304 -0.000048647 3 6 0.000110191 0.000005181 0.000018364 4 6 0.000013973 0.000007015 0.000164105 5 6 0.000117316 -0.000082715 -0.000765078 6 6 -0.000672269 0.000200263 -0.000071215 7 6 -0.000473028 0.000176716 0.000946331 8 6 0.000272374 -0.000050889 -0.000159323 9 6 0.000002538 0.000010922 0.000194924 10 6 -0.000086782 -0.000016720 -0.000020921 11 1 -0.000002318 -0.000006390 0.000001583 12 6 -0.000011722 -0.000000398 -0.000108094 13 6 -0.000057744 0.000009293 0.000068607 14 6 0.000133075 0.000000665 -0.000075977 15 6 -0.000043120 -0.000029589 0.000021068 16 1 0.000039762 0.000007957 -0.000037034 17 1 -0.000005327 -0.000001419 0.000003818 18 1 0.000001157 0.000000719 -0.000005724 19 1 0.000014930 0.000000056 0.000003259 20 6 -0.000105171 -0.001030920 -0.000882012 21 8 0.000026018 0.000639765 0.000245266 22 1 0.000406459 0.000305184 0.001607971 23 1 0.000258988 -0.000136603 -0.001081991 24 1 -0.000000406 0.000006865 0.000007546 25 1 0.000017965 -0.000005350 -0.000002972 26 1 -0.000002399 -0.000004138 0.000009693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607971 RMS 0.000338403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002829464 RMS 0.000557311 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.49D-04 DEPred=-4.54D-04 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 1.0773D+00 1.0028D+00 Trust test= 7.69D-01 RLast= 3.34D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.01293 0.01525 0.01673 0.01770 Eigenvalues --- 0.01862 0.01913 0.01942 0.01998 0.02062 Eigenvalues --- 0.02095 0.02144 0.02151 0.02176 0.02206 Eigenvalues --- 0.02228 0.02279 0.02414 0.02480 0.02576 Eigenvalues --- 0.02769 0.04034 0.13928 0.14018 0.14883 Eigenvalues --- 0.15089 0.15640 0.15870 0.15940 0.16000 Eigenvalues --- 0.16019 0.16206 0.19230 0.21209 0.21575 Eigenvalues --- 0.21764 0.22205 0.22509 0.23185 0.24205 Eigenvalues --- 0.24511 0.25088 0.29515 0.30500 0.33075 Eigenvalues --- 0.33631 0.35007 0.35127 0.35138 0.35184 Eigenvalues --- 0.35197 0.35230 0.35273 0.35669 0.36064 Eigenvalues --- 0.36910 0.38015 0.39069 0.39365 0.40603 Eigenvalues --- 0.41048 0.41468 0.44095 0.46080 0.48305 Eigenvalues --- 0.48887 0.49403 0.50715 0.51586 0.75011 Eigenvalues --- 0.853341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.30055786D-05 EMin= 2.57121347D-03 Quartic linear search produced a step of -0.16738. Iteration 1 RMS(Cart)= 0.02052132 RMS(Int)= 0.00013132 Iteration 2 RMS(Cart)= 0.00018762 RMS(Int)= 0.00005521 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005521 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70124 0.00004 0.00001 -0.00002 -0.00001 2.70124 R2 2.73376 -0.00088 -0.00010 -0.00157 -0.00169 2.73207 R3 2.63828 0.00029 -0.00000 0.00057 0.00058 2.63886 R4 2.58335 0.00057 0.00003 0.00070 0.00073 2.58408 R5 2.05467 0.00001 0.00000 0.00001 0.00001 2.05468 R6 2.68459 0.00040 0.00004 0.00058 0.00062 2.68522 R7 2.05241 -0.00000 0.00000 0.00004 0.00004 2.05245 R8 2.59352 0.00012 -0.00001 0.00009 0.00007 2.59359 R9 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R10 2.71104 -0.00107 -0.00002 -0.00102 -0.00104 2.71000 R11 2.04400 0.00069 0.00005 0.00101 0.00106 2.04506 R12 2.70623 -0.00240 -0.00016 -0.00299 -0.00317 2.70306 R13 2.70279 -0.00044 -0.00008 -0.00192 -0.00202 2.70077 R14 2.79520 -0.00019 0.00008 0.00064 0.00073 2.79593 R15 2.72976 0.00036 0.00005 0.00054 0.00059 2.73035 R16 2.70521 -0.00006 -0.00002 -0.00059 -0.00061 2.70460 R17 2.63880 0.00057 0.00004 0.00089 0.00095 2.63975 R18 2.69984 0.00004 0.00001 0.00009 0.00010 2.69994 R19 2.05687 0.00000 0.00000 0.00000 0.00001 2.05688 R20 2.58557 0.00008 0.00000 0.00023 0.00024 2.58582 R21 2.05479 -0.00001 -0.00000 -0.00004 -0.00004 2.05475 R22 2.68445 0.00016 0.00002 0.00029 0.00031 2.68477 R23 2.05303 0.00000 0.00000 0.00002 0.00003 2.05305 R24 2.59637 -0.00005 -0.00000 -0.00012 -0.00012 2.59625 R25 2.05395 -0.00000 -0.00000 -0.00002 -0.00003 2.05393 R26 2.04009 0.00005 0.00000 0.00041 0.00041 2.04050 R27 2.31188 -0.00021 0.00004 -0.00076 -0.00073 2.31115 R28 2.08433 0.00122 0.00018 0.00259 0.00277 2.08710 A1 2.10210 -0.00063 -0.00010 -0.00219 -0.00230 2.09981 A2 2.09556 0.00122 0.00021 0.00392 0.00414 2.09970 A3 2.08550 -0.00059 -0.00011 -0.00170 -0.00183 2.08367 A4 2.11360 -0.00022 -0.00002 -0.00047 -0.00049 2.11310 A5 2.06033 0.00012 0.00003 0.00087 0.00091 2.06124 A6 2.10924 0.00010 -0.00001 -0.00039 -0.00040 2.10884 A7 2.07948 0.00023 0.00010 0.00169 0.00179 2.08126 A8 2.10846 -0.00010 -0.00003 -0.00067 -0.00070 2.10776 A9 2.09520 -0.00014 -0.00006 -0.00099 -0.00105 2.09414 A10 2.11879 -0.00029 -0.00006 -0.00112 -0.00118 2.11761 A11 2.08391 0.00014 -0.00001 -0.00027 -0.00028 2.08362 A12 2.08046 0.00015 0.00008 0.00140 0.00148 2.08194 A13 2.12668 -0.00052 -0.00007 -0.00173 -0.00181 2.12487 A14 2.05054 0.00115 0.00031 0.00529 0.00561 2.05615 A15 2.10578 -0.00063 -0.00021 -0.00348 -0.00368 2.10210 A16 2.02531 0.00143 0.00022 0.00402 0.00425 2.02957 A17 2.07949 0.00100 0.00021 0.00206 0.00222 2.08170 A18 2.17822 -0.00244 -0.00040 -0.00602 -0.00638 2.17184 A19 2.09772 0.00047 0.00002 0.00123 0.00127 2.09899 A20 2.06779 -0.00283 -0.00030 -0.00428 -0.00444 2.06335 A21 2.11693 0.00236 0.00034 0.00299 0.00347 2.12041 A22 2.08144 -0.00067 -0.00007 -0.00153 -0.00165 2.07980 A23 2.16148 0.00040 0.00002 -0.00047 -0.00041 2.16107 A24 2.04022 0.00027 0.00006 0.00199 0.00206 2.04229 A25 2.08594 0.00008 0.00007 0.00066 0.00073 2.08666 A26 2.09783 -0.00027 -0.00008 -0.00172 -0.00180 2.09602 A27 2.09942 0.00018 0.00000 0.00106 0.00108 2.10050 A28 2.13559 -0.00029 -0.00002 -0.00021 -0.00023 2.13536 A29 2.07298 0.00015 0.00002 0.00025 0.00027 2.07325 A30 2.07459 0.00015 -0.00000 -0.00001 -0.00002 2.07457 A31 2.10895 0.00002 0.00003 0.00015 0.00018 2.10913 A32 2.06348 -0.00002 -0.00001 0.00015 0.00014 2.06361 A33 2.11076 -0.00000 -0.00001 -0.00030 -0.00031 2.11045 A34 2.08369 0.00010 0.00002 0.00085 0.00087 2.08456 A35 2.10493 -0.00005 -0.00001 -0.00026 -0.00027 2.10465 A36 2.09457 -0.00006 -0.00001 -0.00058 -0.00060 2.09397 A37 2.12153 -0.00002 -0.00003 -0.00055 -0.00058 2.12095 A38 2.08174 0.00000 -0.00000 -0.00007 -0.00008 2.08166 A39 2.07992 0.00001 0.00003 0.00062 0.00065 2.08057 A40 2.11415 -0.00011 -0.00000 -0.00071 -0.00073 2.11342 A41 2.06801 0.00007 -0.00002 -0.00029 -0.00030 2.06771 A42 2.10101 0.00005 0.00002 0.00099 0.00102 2.10203 A43 2.22348 0.00077 0.00008 0.00127 0.00171 2.22519 A44 2.00910 -0.00148 -0.00051 -0.00584 -0.00599 2.00310 A45 2.05007 0.00074 -0.00005 0.00424 0.00454 2.05461 D1 0.01284 -0.00002 -0.00203 -0.00350 -0.00553 0.00731 D2 -3.13565 -0.00001 -0.00101 -0.00169 -0.00270 -3.13835 D3 -3.12161 -0.00002 -0.00292 -0.00674 -0.00967 -3.13128 D4 0.01309 -0.00001 -0.00190 -0.00494 -0.00684 0.00624 D5 -0.02959 0.00003 0.00477 0.00726 0.01204 -0.01755 D6 3.13071 0.00001 0.00137 0.00442 0.00579 3.13650 D7 3.10490 0.00004 0.00565 0.01051 0.01617 3.12107 D8 -0.01798 0.00002 0.00226 0.00767 0.00991 -0.00807 D9 3.12414 0.00001 0.00206 0.00633 0.00840 3.13254 D10 -0.00984 -0.00001 0.00151 0.00229 0.00381 -0.00603 D11 -0.01038 0.00001 0.00117 0.00312 0.00430 -0.00608 D12 3.13882 -0.00001 0.00062 -0.00092 -0.00029 3.13854 D13 0.00861 -0.00002 -0.00142 -0.00192 -0.00334 0.00527 D14 3.13926 0.00001 0.00034 0.00081 0.00115 3.14041 D15 -3.12589 -0.00003 -0.00246 -0.00378 -0.00625 -3.13214 D16 0.00475 -0.00000 -0.00071 -0.00105 -0.00176 0.00300 D17 -0.01212 0.00002 0.00194 0.00323 0.00517 -0.00695 D18 3.12082 0.00004 0.00346 0.00538 0.00883 3.12966 D19 3.14033 -0.00001 0.00019 0.00052 0.00072 3.14104 D20 -0.00991 0.00001 0.00172 0.00266 0.00438 -0.00554 D21 -0.00637 0.00003 0.00108 0.00101 0.00208 -0.00429 D22 3.11433 0.00007 0.00473 0.00546 0.01019 3.12452 D23 -3.13933 0.00001 -0.00044 -0.00112 -0.00157 -3.14090 D24 -0.01864 0.00005 0.00321 0.00333 0.00655 -0.01209 D25 0.02659 -0.00004 -0.00433 -0.00607 -0.01041 0.01618 D26 -3.13491 0.00003 -0.00072 -0.00295 -0.00369 -3.13860 D27 -3.09346 -0.00010 -0.00809 -0.01077 -0.01885 -3.11230 D28 0.02823 -0.00004 -0.00448 -0.00764 -0.01212 0.01611 D29 0.03990 -0.00003 -0.00464 -0.01478 -0.01943 0.02048 D30 -3.06080 -0.00015 -0.01601 -0.01294 -0.02896 -3.08976 D31 -3.08121 -0.00010 -0.00835 -0.01801 -0.02636 -3.10757 D32 0.10127 -0.00022 -0.01972 -0.01617 -0.03589 0.06538 D33 -0.03392 0.00004 0.00364 0.01140 0.01503 -0.01890 D34 3.11732 0.00003 0.00229 0.01181 0.01409 3.13142 D35 3.06561 0.00005 0.01535 0.00933 0.02468 3.09029 D36 -0.06633 0.00003 0.01400 0.00974 0.02375 -0.04258 D37 -3.03687 0.00063 -0.00000 0.00000 -0.00001 -3.03688 D38 0.14106 -0.00040 -0.02133 0.01106 -0.01028 0.13078 D39 0.14608 0.00055 -0.01151 0.00191 -0.00960 0.13648 D40 -2.95918 -0.00048 -0.03284 0.01297 -0.01987 -2.97905 D41 0.00586 -0.00001 -0.00024 -0.00070 -0.00095 0.00491 D42 -3.13228 -0.00002 -0.00114 -0.00054 -0.00167 -3.13395 D43 3.13846 0.00000 0.00101 -0.00110 -0.00009 3.13837 D44 0.00032 -0.00000 0.00012 -0.00093 -0.00081 -0.00050 D45 3.13328 0.00001 0.00102 -0.00051 0.00051 3.13378 D46 -0.01485 0.00001 0.00226 -0.00304 -0.00078 -0.01563 D47 0.00113 0.00000 -0.00030 -0.00009 -0.00039 0.00074 D48 3.13619 -0.00000 0.00094 -0.00261 -0.00168 3.13451 D49 0.01650 -0.00002 -0.00219 -0.00665 -0.00883 0.00767 D50 -3.13270 -0.00001 -0.00164 -0.00261 -0.00424 -3.13694 D51 -3.12854 -0.00002 -0.00130 -0.00682 -0.00811 -3.13665 D52 0.00544 -0.00000 -0.00075 -0.00278 -0.00352 0.00192 D53 -0.00152 0.00000 0.00014 0.00097 0.00111 -0.00041 D54 3.14086 0.00000 0.00015 0.00047 0.00062 3.14148 D55 -3.13963 -0.00000 -0.00076 0.00114 0.00038 -3.13925 D56 0.00275 -0.00000 -0.00075 0.00064 -0.00011 0.00264 D57 0.00125 0.00000 -0.00023 0.00004 -0.00018 0.00107 D58 -3.14005 0.00000 -0.00020 -0.00019 -0.00039 -3.14044 D59 -3.14115 0.00000 -0.00024 0.00056 0.00032 -3.14083 D60 0.00073 -0.00000 -0.00021 0.00033 0.00012 0.00085 D61 0.00022 -0.00000 0.00005 -0.00110 -0.00105 -0.00083 D62 -3.13977 -0.00000 -0.00029 -0.00079 -0.00109 -3.14086 D63 3.14153 -0.00000 0.00002 -0.00087 -0.00085 3.14068 D64 0.00153 0.00000 -0.00032 -0.00056 -0.00088 0.00065 D65 -0.00144 0.00000 0.00023 0.00112 0.00134 -0.00010 D66 -3.13638 0.00001 -0.00103 0.00369 0.00266 -3.13372 D67 3.13855 -0.00000 0.00057 0.00081 0.00138 3.13993 D68 0.00362 0.00000 -0.00069 0.00339 0.00269 0.00631 Item Value Threshold Converged? Maximum Force 0.002829 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.108462 0.001800 NO RMS Displacement 0.020550 0.001200 NO Predicted change in Energy=-7.015575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004187 0.018764 -0.013792 2 6 0 -0.002843 0.049480 1.415312 3 6 0 1.166884 0.135942 2.118269 4 6 0 2.398051 0.202489 1.411928 5 6 0 2.436341 0.173570 0.040298 6 6 0 1.241458 0.069948 -0.745875 7 6 0 1.214600 0.031486 -2.175503 8 6 0 -0.032335 -0.031348 -2.871044 9 6 0 -1.260538 -0.079206 -2.111578 10 6 0 -1.208922 -0.057352 -0.715807 11 1 0 -2.140790 -0.098314 -0.154850 12 6 0 -2.517762 -0.151753 -2.786440 13 6 0 -2.579971 -0.176491 -4.153156 14 6 0 -1.377121 -0.130616 -4.907796 15 6 0 -0.148345 -0.060800 -4.297244 16 1 0 0.754496 -0.019434 -4.888098 17 1 0 -1.429712 -0.149719 -5.993245 18 1 0 -3.538315 -0.230625 -4.662053 19 1 0 -3.423086 -0.186464 -2.185226 20 6 0 2.504885 0.017719 -2.899396 21 8 0 2.681408 0.087551 -4.107581 22 1 0 3.395528 -0.091941 -2.255558 23 1 0 3.403883 0.243983 -0.439351 24 1 0 3.328170 0.282519 1.968104 25 1 0 1.162047 0.160030 3.204101 26 1 0 -0.959938 0.005999 1.929394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429434 0.000000 3 C 2.435327 1.367438 0.000000 4 C 2.799496 2.405767 1.420956 0.000000 5 C 2.446031 2.802798 2.435343 1.372469 0.000000 6 C 1.445752 2.493879 2.865874 2.451813 1.434068 7 C 2.481652 3.791627 4.295307 3.781463 2.534288 8 C 2.857831 4.287220 5.134137 4.930042 3.822600 9 C 2.447187 3.746640 4.881626 5.087212 4.285019 10 C 1.396426 2.451063 3.703216 4.195835 3.730009 11 H 2.144453 2.656703 4.020280 4.811066 4.589350 12 C 3.746294 4.901024 6.141299 6.474334 5.713093 13 C 4.879254 6.140072 7.312134 7.476262 6.547594 14 C 5.085130 6.473235 7.477206 7.368976 6.254492 15 C 4.286616 5.715472 6.551896 6.256845 5.054682 16 H 4.933145 6.349117 7.020212 6.514665 5.211041 17 H 6.149339 7.547341 8.521771 8.343406 7.173182 18 H 5.844535 7.036504 8.261115 8.504191 7.613934 19 H 4.055381 4.971680 6.300146 6.853936 6.278175 20 C 3.823892 4.990632 5.194341 4.316604 2.944620 21 O 4.896556 6.140765 6.407599 5.527973 4.156003 22 H 4.073798 5.004419 4.914178 3.812100 2.502298 23 H 3.441913 3.883733 3.399596 2.107286 1.082200 24 H 3.886140 3.384603 2.171449 1.086673 2.126891 25 H 3.425623 2.137512 1.086110 2.177473 3.410814 26 H 2.165547 1.087292 2.139143 3.403302 3.889920 6 7 8 9 10 6 C 0.000000 7 C 1.430397 0.000000 8 C 2.479749 1.429187 0.000000 9 C 2.854361 2.478436 1.444839 0.000000 10 C 2.453869 2.830559 2.455622 1.396896 0.000000 11 H 3.437619 3.918996 3.439153 2.145692 1.088452 12 C 4.283083 3.786469 2.489780 1.428746 2.451427 13 C 5.125780 4.284056 2.855753 2.432778 3.702612 14 C 4.921257 3.769446 2.442675 2.799119 4.196001 15 C 3.815871 2.523474 1.431213 2.452437 3.735174 16 H 4.171706 2.751811 2.165122 3.431180 4.611340 17 H 5.892224 4.647621 3.422691 3.885992 5.282862 18 H 6.186519 5.370459 3.941993 3.422881 4.585733 19 H 4.888298 4.642815 3.462889 2.166459 2.660523 20 C 2.497324 1.479543 2.537853 3.848176 4.308835 21 O 3.657162 2.426437 2.984554 4.421625 5.163312 22 H 2.635407 2.185884 3.483208 4.658309 4.855202 23 H 2.190964 2.802202 4.218594 4.965643 4.630896 24 H 3.430049 4.658291 5.899904 6.150683 5.282433 25 H 3.951801 5.381396 6.194398 5.846589 4.586331 26 H 3.465155 4.645368 4.889382 4.053033 2.657649 11 12 13 14 15 11 H 0.000000 12 C 2.658990 0.000000 13 C 4.023113 1.368354 0.000000 14 C 4.814014 2.408664 1.420716 0.000000 15 C 4.596811 2.811572 2.438637 1.373877 0.000000 16 H 5.549103 3.891292 3.418111 2.134606 1.079788 17 H 5.881763 3.386364 2.170194 1.086890 2.127493 18 H 4.720748 2.136743 1.086429 2.177418 3.413769 19 H 2.403015 1.087325 2.140956 3.406095 3.898762 20 C 5.397063 5.026775 5.240744 4.373288 2.999963 21 O 6.237966 5.369735 5.268198 4.142415 2.839979 22 H 5.921472 5.937374 6.270137 5.460223 4.090047 23 H 5.562509 6.382109 7.055186 6.554794 5.253052 24 H 5.878902 7.547795 8.519780 8.341969 7.173466 25 H 4.717841 7.037385 8.261064 8.504982 7.618141 26 H 2.397784 4.968983 6.297239 6.851268 6.279663 16 17 18 19 20 16 H 0.000000 17 H 2.451344 0.000000 18 H 4.303943 2.494960 0.000000 19 H 4.978515 4.298361 2.479899 0.000000 20 C 2.649562 5.008093 6.299913 5.974326 0.000000 21 O 2.081740 4.529165 6.252489 6.405887 1.223008 22 H 3.729688 6.103817 7.340887 6.819632 1.104444 23 H 5.184592 7.373221 8.139445 7.059807 2.628918 24 H 7.329562 9.284792 9.558813 7.940375 4.943730 25 H 8.104443 9.560562 9.171826 7.084374 6.251091 26 H 7.029803 7.938083 7.081751 4.799400 5.943261 21 22 23 24 25 21 O 0.000000 22 H 1.993031 0.000000 23 H 3.741972 1.847031 0.000000 24 H 6.113122 4.240764 2.408954 0.000000 25 H 7.468226 5.904219 4.278740 2.496954 0.000000 26 H 7.050611 6.040985 4.970968 4.297189 2.480206 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9709440 0.4415742 0.3035873 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2872864735 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001205 -0.002014 0.000746 Rot= 0.999999 -0.000881 0.000060 -0.001422 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845654813 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031047 -0.000060125 -0.000021193 2 6 0.000034847 0.000021100 0.000037906 3 6 -0.000049031 0.000016638 -0.000042631 4 6 0.000006724 -0.000052445 -0.000075606 5 6 0.000088875 0.000117846 0.000307141 6 6 0.000082666 -0.000016128 -0.000064006 7 6 0.000089057 -0.000065702 -0.000075986 8 6 0.000029432 0.000174450 0.000127715 9 6 0.000028903 -0.000041731 -0.000012294 10 6 0.000012743 -0.000030856 0.000007349 11 1 -0.000010782 0.000024835 -0.000007162 12 6 -0.000009865 0.000036084 -0.000034505 13 6 -0.000019342 -0.000009185 0.000041434 14 6 0.000077507 -0.000006410 -0.000024476 15 6 -0.000071301 0.000158366 -0.000030119 16 1 -0.000009354 -0.000069188 -0.000029484 17 1 0.000006561 0.000005214 0.000001810 18 1 -0.000004464 -0.000011622 0.000016985 19 1 -0.000011147 -0.000005547 0.000010614 20 6 0.000041226 -0.000989753 -0.000083386 21 8 -0.000058117 0.000379446 0.000079572 22 1 -0.000058884 0.000229953 -0.000469202 23 1 -0.000149869 0.000183464 0.000382967 24 1 0.000014350 0.000009276 -0.000023015 25 1 -0.000015983 0.000000087 -0.000003680 26 1 -0.000013705 0.000001934 -0.000016749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989753 RMS 0.000155686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125719 RMS 0.000205052 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 32 out of 61 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= -3.27D-05 DEPred=-7.02D-05 R= 4.66D-01 Trust test= 4.66D-01 RLast= 8.75D-02 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.00305 0.01375 0.01571 0.01675 0.01770 Eigenvalues --- 0.01862 0.01913 0.01942 0.02020 0.02063 Eigenvalues --- 0.02102 0.02146 0.02151 0.02178 0.02211 Eigenvalues --- 0.02231 0.02285 0.02424 0.02493 0.02577 Eigenvalues --- 0.02778 0.04389 0.13923 0.14026 0.14942 Eigenvalues --- 0.15096 0.15634 0.15857 0.15941 0.16001 Eigenvalues --- 0.16020 0.16233 0.19207 0.21236 0.21570 Eigenvalues --- 0.21761 0.22226 0.22503 0.23185 0.24212 Eigenvalues --- 0.24710 0.25129 0.29501 0.30645 0.33068 Eigenvalues --- 0.33657 0.35007 0.35127 0.35139 0.35184 Eigenvalues --- 0.35198 0.35230 0.35273 0.35664 0.36077 Eigenvalues --- 0.36911 0.38099 0.39101 0.39416 0.40605 Eigenvalues --- 0.41064 0.41513 0.44125 0.46098 0.48419 Eigenvalues --- 0.48895 0.49392 0.50696 0.52599 0.77589 Eigenvalues --- 0.853141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.94124945D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33910 0.66090 Iteration 1 RMS(Cart)= 0.01354557 RMS(Int)= 0.00004811 Iteration 2 RMS(Cart)= 0.00007769 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70124 -0.00003 0.00000 -0.00005 -0.00005 2.70119 R2 2.73207 0.00028 0.00111 -0.00094 0.00018 2.73225 R3 2.63886 -0.00010 -0.00039 0.00033 -0.00006 2.63881 R4 2.58408 -0.00019 -0.00048 0.00039 -0.00009 2.58399 R5 2.05468 0.00000 -0.00001 0.00002 0.00001 2.05469 R6 2.68522 -0.00011 -0.00041 0.00034 -0.00008 2.68514 R7 2.05245 -0.00000 -0.00003 0.00002 -0.00001 2.05244 R8 2.59359 -0.00010 -0.00005 -0.00002 -0.00007 2.59352 R9 2.05351 0.00000 0.00000 -0.00000 0.00000 2.05352 R10 2.71000 0.00042 0.00069 -0.00044 0.00025 2.71024 R11 2.04506 -0.00029 -0.00070 0.00042 -0.00027 2.04479 R12 2.70306 0.00071 0.00209 -0.00177 0.00033 2.70338 R13 2.70077 0.00004 0.00134 -0.00116 0.00018 2.70095 R14 2.79593 0.00017 -0.00048 0.00077 0.00029 2.79622 R15 2.73035 -0.00012 -0.00039 0.00036 -0.00003 2.73032 R16 2.70460 0.00008 0.00040 -0.00014 0.00026 2.70486 R17 2.63975 -0.00023 -0.00063 0.00042 -0.00021 2.63954 R18 2.69994 0.00001 -0.00007 0.00011 0.00004 2.69998 R19 2.05688 0.00000 -0.00001 0.00001 0.00000 2.05688 R20 2.58582 -0.00006 -0.00016 0.00004 -0.00012 2.58570 R21 2.05475 0.00002 0.00003 0.00001 0.00004 2.05478 R22 2.68477 0.00001 -0.00021 0.00026 0.00006 2.68482 R23 2.05305 -0.00000 -0.00002 0.00001 -0.00001 2.05304 R24 2.59625 -0.00005 0.00008 -0.00016 -0.00008 2.59617 R25 2.05393 -0.00000 0.00002 -0.00002 0.00000 2.05393 R26 2.04050 0.00001 -0.00027 0.00025 -0.00002 2.04048 R27 2.31115 -0.00007 0.00048 -0.00048 -0.00000 2.31115 R28 2.08710 -0.00034 -0.00183 0.00150 -0.00032 2.08677 A1 2.09981 0.00019 0.00152 -0.00125 0.00027 2.10008 A2 2.09970 -0.00041 -0.00274 0.00217 -0.00058 2.09913 A3 2.08367 0.00021 0.00121 -0.00092 0.00030 2.08397 A4 2.11310 0.00007 0.00033 -0.00028 0.00005 2.11315 A5 2.06124 -0.00006 -0.00060 0.00036 -0.00024 2.06100 A6 2.10884 -0.00001 0.00027 -0.00008 0.00018 2.10902 A7 2.08126 -0.00005 -0.00118 0.00098 -0.00020 2.08107 A8 2.10776 0.00001 0.00046 -0.00046 0.00000 2.10776 A9 2.09414 0.00004 0.00070 -0.00053 0.00017 2.09431 A10 2.11761 0.00008 0.00078 -0.00069 0.00009 2.11770 A11 2.08362 -0.00001 0.00019 0.00004 0.00023 2.08385 A12 2.08194 -0.00007 -0.00098 0.00065 -0.00033 2.08161 A13 2.12487 0.00016 0.00120 -0.00097 0.00023 2.12510 A14 2.05615 -0.00037 -0.00371 0.00288 -0.00083 2.05532 A15 2.10210 0.00021 0.00243 -0.00191 0.00052 2.10262 A16 2.02957 -0.00046 -0.00281 0.00220 -0.00061 2.02896 A17 2.08170 -0.00033 -0.00146 0.00114 -0.00032 2.08138 A18 2.17184 0.00079 0.00421 -0.00334 0.00087 2.17271 A19 2.09899 -0.00015 -0.00084 0.00050 -0.00033 2.09866 A20 2.06335 0.00113 0.00293 -0.00181 0.00112 2.06447 A21 2.12041 -0.00097 -0.00230 0.00129 -0.00101 2.11939 A22 2.07980 0.00024 0.00109 -0.00085 0.00024 2.08004 A23 2.16107 -0.00014 0.00027 -0.00010 0.00017 2.16124 A24 2.04229 -0.00010 -0.00136 0.00095 -0.00041 2.04187 A25 2.08666 -0.00003 -0.00048 0.00039 -0.00009 2.08658 A26 2.09602 0.00008 0.00119 -0.00092 0.00027 2.09630 A27 2.10050 -0.00005 -0.00071 0.00053 -0.00019 2.10031 A28 2.13536 0.00006 0.00015 -0.00027 -0.00012 2.13525 A29 2.07325 -0.00002 -0.00018 0.00027 0.00009 2.07334 A30 2.07457 -0.00004 0.00001 -0.00000 0.00001 2.07458 A31 2.10913 0.00000 -0.00012 0.00015 0.00003 2.10916 A32 2.06361 -0.00000 -0.00009 -0.00001 -0.00010 2.06352 A33 2.11045 0.00000 0.00021 -0.00014 0.00006 2.11051 A34 2.08456 -0.00003 -0.00058 0.00043 -0.00015 2.08441 A35 2.10465 -0.00000 0.00018 -0.00020 -0.00002 2.10463 A36 2.09397 0.00003 0.00039 -0.00023 0.00016 2.09414 A37 2.12095 -0.00001 0.00038 -0.00032 0.00006 2.12101 A38 2.08166 0.00001 0.00005 0.00001 0.00006 2.08172 A39 2.08057 0.00000 -0.00043 0.00031 -0.00012 2.08045 A40 2.11342 0.00006 0.00048 -0.00028 0.00020 2.11362 A41 2.06771 0.00000 0.00020 -0.00009 0.00010 2.06781 A42 2.10203 -0.00006 -0.00067 0.00038 -0.00029 2.10173 A43 2.22519 -0.00035 -0.00113 0.00087 -0.00025 2.22495 A44 2.00310 0.00055 0.00396 -0.00315 0.00081 2.00392 A45 2.05461 -0.00019 -0.00300 0.00242 -0.00058 2.05404 D1 0.00731 0.00003 0.00365 0.00019 0.00384 0.01115 D2 -3.13835 0.00000 0.00179 0.00012 0.00191 -3.13644 D3 -3.13128 0.00007 0.00639 0.00055 0.00694 -3.12434 D4 0.00624 0.00005 0.00452 0.00048 0.00501 0.01125 D5 -0.01755 -0.00007 -0.00796 -0.00051 -0.00847 -0.02603 D6 3.13650 -0.00001 -0.00382 -0.00008 -0.00390 3.13260 D7 3.12107 -0.00012 -0.01068 -0.00086 -0.01155 3.10952 D8 -0.00807 -0.00005 -0.00655 -0.00043 -0.00698 -0.01504 D9 3.13254 -0.00009 -0.00555 -0.00058 -0.00614 3.12640 D10 -0.00603 -0.00001 -0.00252 -0.00017 -0.00270 -0.00873 D11 -0.00608 -0.00004 -0.00284 -0.00023 -0.00307 -0.00915 D12 3.13854 0.00003 0.00019 0.00019 0.00038 3.13891 D13 0.00527 0.00003 0.00221 0.00022 0.00243 0.00769 D14 3.14041 -0.00001 -0.00076 0.00010 -0.00066 3.13975 D15 -3.13214 0.00005 0.00413 0.00028 0.00441 -3.12773 D16 0.00300 0.00001 0.00116 0.00017 0.00133 0.00433 D17 -0.00695 -0.00002 -0.00342 -0.00031 -0.00374 -0.01069 D18 3.12966 -0.00006 -0.00584 -0.00058 -0.00642 3.12323 D19 3.14104 0.00002 -0.00047 -0.00020 -0.00068 3.14037 D20 -0.00554 -0.00002 -0.00289 -0.00047 -0.00336 -0.00890 D21 -0.00429 -0.00003 -0.00137 -0.00001 -0.00138 -0.00567 D22 3.12452 -0.00009 -0.00674 -0.00043 -0.00717 3.11735 D23 -3.14090 -0.00000 0.00104 0.00026 0.00130 -3.13960 D24 -0.01209 -0.00005 -0.00433 -0.00016 -0.00449 -0.01658 D25 0.01618 0.00008 0.00688 0.00042 0.00731 0.02349 D26 -3.13860 -0.00000 0.00244 0.00001 0.00247 -3.13613 D27 -3.11230 0.00013 0.01246 0.00082 0.01327 -3.09903 D28 0.01611 0.00006 0.00801 0.00041 0.00842 0.02453 D29 0.02048 0.00013 0.01284 0.00056 0.01341 0.03389 D30 -3.08976 0.00007 0.01914 0.00147 0.02061 -3.06915 D31 -3.10757 0.00022 0.01742 0.00098 0.01840 -3.08917 D32 0.06538 0.00015 0.02372 0.00189 0.02559 0.09098 D33 -0.01890 -0.00013 -0.00993 -0.00003 -0.00995 -0.02885 D34 3.13142 -0.00011 -0.00932 -0.00047 -0.00978 3.12164 D35 3.09029 -0.00002 -0.01631 -0.00102 -0.01734 3.07295 D36 -0.04258 -0.00000 -0.01570 -0.00146 -0.01717 -0.05974 D37 -3.03688 0.00039 0.00000 0.00000 0.00000 -3.03687 D38 0.13078 -0.00014 0.00679 -0.00647 0.00032 0.13110 D39 0.13648 0.00031 0.00634 0.00093 0.00728 0.14376 D40 -2.97905 -0.00022 0.01313 -0.00554 0.00759 -2.97145 D41 0.00491 0.00003 0.00063 -0.00062 0.00000 0.00491 D42 -3.13395 0.00002 0.00110 -0.00067 0.00043 -3.13353 D43 3.13837 0.00001 0.00006 -0.00021 -0.00016 3.13821 D44 -0.00050 0.00000 0.00054 -0.00027 0.00027 -0.00023 D45 3.13378 -0.00002 -0.00033 0.00059 0.00026 3.13404 D46 -0.01563 0.00002 0.00052 0.00086 0.00137 -0.01425 D47 0.00074 -0.00001 0.00026 0.00016 0.00042 0.00116 D48 3.13451 0.00004 0.00111 0.00043 0.00154 3.13606 D49 0.00767 0.00006 0.00584 0.00075 0.00659 0.01426 D50 -3.13694 -0.00002 0.00280 0.00034 0.00314 -3.13380 D51 -3.13665 0.00007 0.00536 0.00080 0.00616 -3.13049 D52 0.00192 -0.00001 0.00233 0.00039 0.00271 0.00463 D53 -0.00041 0.00001 -0.00073 0.00015 -0.00058 -0.00099 D54 3.14148 -0.00000 -0.00041 0.00009 -0.00032 3.14116 D55 -3.13925 -0.00000 -0.00025 0.00010 -0.00015 -3.13940 D56 0.00264 -0.00001 0.00007 0.00004 0.00011 0.00275 D57 0.00107 -0.00001 0.00012 0.00007 0.00019 0.00126 D58 -3.14044 -0.00001 0.00026 -0.00003 0.00023 -3.14021 D59 -3.14083 -0.00000 -0.00021 0.00014 -0.00007 -3.14091 D60 0.00085 -0.00000 -0.00008 0.00004 -0.00004 0.00081 D61 -0.00083 0.00000 0.00069 -0.00018 0.00052 -0.00031 D62 -3.14086 -0.00001 0.00072 0.00001 0.00073 -3.14013 D63 3.14068 0.00001 0.00056 -0.00008 0.00048 3.14116 D64 0.00065 -0.00000 0.00058 0.00011 0.00070 0.00135 D65 -0.00010 0.00000 -0.00089 0.00005 -0.00083 -0.00093 D66 -3.13372 -0.00004 -0.00176 -0.00022 -0.00197 -3.13569 D67 3.13993 0.00001 -0.00091 -0.00014 -0.00105 3.13888 D68 0.00631 -0.00003 -0.00178 -0.00041 -0.00219 0.00412 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.065402 0.001800 NO RMS Displacement 0.013545 0.001200 NO Predicted change in Energy=-1.475868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002965 0.009916 -0.013886 2 6 0 -0.002284 0.039828 1.415210 3 6 0 1.166312 0.136965 2.118556 4 6 0 2.396615 0.218566 1.412370 5 6 0 2.435593 0.189315 0.040802 6 6 0 1.242508 0.068528 -0.745892 7 6 0 1.215819 0.025812 -2.175574 8 6 0 -0.031579 -0.031930 -2.870922 9 6 0 -1.259649 -0.082857 -2.111472 10 6 0 -1.207594 -0.068868 -0.715729 11 1 0 -2.139169 -0.115056 -0.154689 12 6 0 -2.517268 -0.150943 -2.786112 13 6 0 -2.580218 -0.167814 -4.152853 14 6 0 -1.377603 -0.118407 -4.907703 15 6 0 -0.148518 -0.053510 -4.297325 16 1 0 0.754000 -0.011191 -4.888584 17 1 0 -1.430592 -0.130557 -5.993234 18 1 0 -3.538873 -0.218366 -4.661518 19 1 0 -3.422275 -0.188425 -2.184554 20 6 0 2.505482 -0.007086 -2.900276 21 8 0 2.681820 0.056588 -4.108829 22 1 0 3.395404 -0.126551 -2.257484 23 1 0 3.401863 0.278485 -0.437961 24 1 0 3.325488 0.313162 1.968345 25 1 0 1.160875 0.160996 3.204379 26 1 0 -0.959305 -0.011181 1.928749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429409 0.000000 3 C 2.435294 1.367388 0.000000 4 C 2.799236 2.405550 1.420916 0.000000 5 C 2.445760 2.802604 2.435339 1.372434 0.000000 6 C 1.445847 2.494132 2.866278 2.452054 1.434199 7 C 2.481650 3.791795 4.295854 3.782166 2.535134 8 C 2.857486 4.286833 5.134039 4.930057 3.822829 9 C 2.446984 3.746132 4.881265 5.086903 4.284994 10 C 1.396396 2.450610 3.702832 4.195443 3.729853 11 H 2.144483 2.656096 4.019622 4.810438 4.589042 12 C 3.746042 4.900270 6.140637 6.473796 5.712972 13 C 4.879023 6.139396 7.311630 7.475951 6.547720 14 C 5.084834 6.472694 7.476967 7.368961 6.254826 15 C 4.286380 5.715169 6.551991 6.257183 5.055288 16 H 4.933165 6.349204 7.020823 6.515596 5.212178 17 H 6.149020 7.546796 8.521538 8.343402 7.173513 18 H 5.844249 7.035677 8.260414 8.503708 7.613952 19 H 4.054974 4.970587 6.299029 6.852954 6.277699 20 C 3.824114 4.991445 5.196422 4.319918 2.948457 21 O 4.896816 6.141637 6.409644 5.530932 4.159048 22 H 4.074465 5.006061 4.918131 3.818967 2.510602 23 H 3.441631 3.883223 3.399043 2.106618 1.082055 24 H 3.885846 3.384485 2.171554 1.086675 2.126658 25 H 3.425577 2.137463 1.086103 2.177536 3.410855 26 H 2.165378 1.087296 2.139211 3.403180 3.889715 6 7 8 9 10 6 C 0.000000 7 C 1.430569 0.000000 8 C 2.479746 1.429281 0.000000 9 C 2.854560 2.478680 1.444822 0.000000 10 C 2.454137 2.830732 2.455449 1.396784 0.000000 11 H 3.437872 3.919154 3.439007 2.145599 1.088454 12 C 4.283291 3.786810 2.489981 1.428769 2.451218 13 C 5.126058 4.284508 2.856111 2.432767 3.702392 14 C 4.921442 3.769769 2.442895 2.798943 4.195712 15 C 3.816087 2.523793 1.431351 2.452228 3.734930 16 H 4.172156 2.752284 2.165300 3.431073 4.611279 17 H 5.892342 4.647845 3.422834 3.885816 5.282574 18 H 6.186764 5.370906 3.942348 3.422859 4.585463 19 H 4.888351 4.643047 3.463006 2.166434 2.660179 20 C 2.498438 1.479698 2.537352 3.847617 4.308479 21 O 3.658019 2.426433 2.983753 4.420865 5.162984 22 H 2.637788 2.186439 3.482739 4.657547 4.854681 23 H 2.191282 2.803914 4.219500 4.965974 4.630864 24 H 3.430122 4.658900 5.899788 6.150221 5.281953 25 H 3.952196 5.381932 6.194227 5.846082 4.585819 26 H 3.465262 4.645213 4.888553 4.052004 2.656735 11 12 13 14 15 11 H 0.000000 12 C 2.658691 0.000000 13 C 4.022763 1.368293 0.000000 14 C 4.813641 2.408535 1.420747 0.000000 15 C 4.596511 2.811446 2.438668 1.373835 0.000000 16 H 5.548962 3.891158 3.418017 2.134383 1.079776 17 H 5.881405 3.386282 2.170260 1.086891 2.127383 18 H 4.720313 2.136673 1.086424 2.177542 3.413843 19 H 2.402519 1.087343 2.140954 3.406043 3.898652 20 C 5.396544 5.026106 5.240145 4.372699 2.999602 21 O 6.237517 5.368720 5.267004 4.140982 2.838743 22 H 5.920589 5.936306 6.269145 5.459425 4.089703 23 H 5.562207 6.382345 7.055841 6.555868 5.254532 24 H 5.878190 7.547056 8.519258 8.341784 7.173687 25 H 4.716973 7.036479 8.260312 8.504576 7.618142 26 H 2.396577 4.967565 6.295854 6.850077 6.278787 16 17 18 19 20 16 H 0.000000 17 H 2.450906 0.000000 18 H 4.303863 2.495200 0.000000 19 H 4.978399 4.298394 2.479888 0.000000 20 C 2.649730 5.007425 6.299273 5.973561 0.000000 21 O 2.080649 4.527465 6.251247 6.404907 1.223008 22 H 3.730015 6.102957 7.339756 6.818349 1.104272 23 H 5.186823 7.374346 8.139970 7.059564 2.635915 24 H 7.330432 9.284607 9.558089 7.939173 4.947570 25 H 8.105014 9.560167 9.170818 7.082934 6.253242 26 H 7.029327 7.936887 7.080164 4.797593 5.943421 21 22 23 24 25 21 O 0.000000 22 H 1.992541 0.000000 23 H 3.747395 1.864070 0.000000 24 H 6.116550 4.249220 2.407768 0.000000 25 H 7.470421 5.908278 4.278139 2.497295 0.000000 26 H 7.050868 6.041635 4.970414 4.297234 2.480331 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9708627 0.4415224 0.3035978 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2613277457 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000229 0.001174 -0.000086 Rot= 0.999999 0.000643 0.000030 0.001072 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845670698 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002663 -0.000000029 -0.000015678 2 6 0.000014481 -0.000008089 0.000012793 3 6 -0.000010890 -0.000001300 -0.000004701 4 6 -0.000003759 -0.000006020 -0.000006587 5 6 0.000026018 0.000021508 0.000015394 6 6 -0.000020047 0.000194582 -0.000030383 7 6 0.000035988 -0.000168240 -0.000018627 8 6 -0.000009269 0.000020864 0.000021731 9 6 0.000009362 0.000006045 -0.000011037 10 6 -0.000000664 -0.000000128 0.000002034 11 1 -0.000001192 0.000000759 0.000001062 12 6 -0.000006318 -0.000005443 -0.000005531 13 6 -0.000010679 -0.000006118 0.000011249 14 6 0.000025461 0.000011161 -0.000013434 15 6 -0.000000512 0.000006407 0.000009003 16 1 -0.000006171 -0.000011258 -0.000006394 17 1 0.000000029 -0.000002899 0.000002312 18 1 -0.000001861 -0.000000751 0.000004471 19 1 -0.000002088 0.000001015 0.000000893 20 6 0.000002218 -0.000378949 -0.000011426 21 8 -0.000025646 0.000298334 0.000047851 22 1 -0.000001175 0.000016928 -0.000002257 23 1 -0.000006752 0.000009388 -0.000003053 24 1 -0.000000276 0.000000708 -0.000001079 25 1 -0.000004245 0.000002362 0.000000476 26 1 0.000000652 -0.000000839 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378949 RMS 0.000063097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311837 RMS 0.000035880 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 32 out of 61 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= -1.59D-05 DEPred=-1.48D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 1.6864D+00 1.7784D-01 Trust test= 1.08D+00 RLast= 5.93D-02 DXMaxT set to 1.00D+00 ITU= 1 0 1 0 Eigenvalues --- 0.00293 0.01364 0.01584 0.01674 0.01769 Eigenvalues --- 0.01862 0.01913 0.01943 0.02018 0.02061 Eigenvalues --- 0.02103 0.02145 0.02151 0.02178 0.02211 Eigenvalues --- 0.02230 0.02287 0.02418 0.02499 0.02577 Eigenvalues --- 0.02780 0.04523 0.13925 0.14019 0.14932 Eigenvalues --- 0.15090 0.15630 0.15853 0.15941 0.16000 Eigenvalues --- 0.16019 0.16222 0.19213 0.21227 0.21562 Eigenvalues --- 0.21761 0.22231 0.22495 0.23185 0.24206 Eigenvalues --- 0.24701 0.25135 0.29494 0.30675 0.33066 Eigenvalues --- 0.33639 0.35007 0.35127 0.35138 0.35184 Eigenvalues --- 0.35198 0.35230 0.35273 0.35662 0.36076 Eigenvalues --- 0.36910 0.38099 0.39092 0.39412 0.40603 Eigenvalues --- 0.41044 0.41496 0.44118 0.46099 0.48424 Eigenvalues --- 0.48895 0.49390 0.50688 0.52549 0.77448 Eigenvalues --- 0.852761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.00374078D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09831 -0.10188 0.00356 Iteration 1 RMS(Cart)= 0.00136175 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70119 0.00001 -0.00000 0.00001 0.00001 2.70120 R2 2.73225 -0.00000 0.00002 -0.00006 -0.00004 2.73222 R3 2.63881 -0.00000 -0.00001 0.00001 -0.00000 2.63880 R4 2.58399 -0.00001 -0.00001 -0.00000 -0.00001 2.58397 R5 2.05469 -0.00000 0.00000 -0.00000 -0.00000 2.05469 R6 2.68514 0.00000 -0.00001 0.00002 0.00001 2.68515 R7 2.05244 0.00000 -0.00000 0.00000 0.00000 2.05244 R8 2.59352 -0.00000 -0.00001 0.00001 -0.00000 2.59352 R9 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 R10 2.71024 0.00002 0.00003 -0.00000 0.00003 2.71027 R11 2.04479 -0.00000 -0.00003 0.00004 0.00000 2.04479 R12 2.70338 -0.00002 0.00004 -0.00012 -0.00008 2.70330 R13 2.70095 -0.00000 0.00002 -0.00005 -0.00002 2.70093 R14 2.79622 -0.00004 0.00003 -0.00012 -0.00010 2.79613 R15 2.73032 -0.00001 -0.00001 -0.00000 -0.00001 2.73031 R16 2.70486 0.00000 0.00003 -0.00004 -0.00001 2.70485 R17 2.63954 -0.00000 -0.00002 0.00003 0.00001 2.63955 R18 2.69998 0.00000 0.00000 0.00001 0.00001 2.69999 R19 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R20 2.58570 -0.00001 -0.00001 0.00000 -0.00001 2.58569 R21 2.05478 0.00000 0.00000 0.00000 0.00001 2.05479 R22 2.68482 0.00002 0.00000 0.00004 0.00004 2.68487 R23 2.05304 -0.00000 -0.00000 0.00000 -0.00000 2.05304 R24 2.59617 -0.00001 -0.00001 -0.00000 -0.00001 2.59616 R25 2.05393 -0.00000 0.00000 -0.00001 -0.00001 2.05392 R26 2.04048 -0.00000 -0.00000 0.00000 0.00000 2.04048 R27 2.31115 -0.00004 0.00000 -0.00004 -0.00004 2.31111 R28 2.08677 -0.00000 -0.00004 0.00005 0.00001 2.08678 A1 2.10008 -0.00000 0.00003 -0.00009 -0.00005 2.10003 A2 2.09913 -0.00000 -0.00007 0.00014 0.00007 2.09920 A3 2.08397 0.00000 0.00004 -0.00005 -0.00002 2.08395 A4 2.11315 0.00000 0.00001 -0.00000 0.00000 2.11315 A5 2.06100 -0.00000 -0.00003 0.00004 0.00002 2.06101 A6 2.10902 -0.00000 0.00002 -0.00004 -0.00002 2.10900 A7 2.08107 0.00000 -0.00003 0.00005 0.00003 2.08110 A8 2.10776 -0.00000 0.00000 -0.00005 -0.00005 2.10772 A9 2.09431 0.00000 0.00002 -0.00000 0.00002 2.09433 A10 2.11770 0.00000 0.00001 -0.00003 -0.00002 2.11769 A11 2.08385 -0.00000 0.00002 -0.00001 0.00001 2.08386 A12 2.08161 -0.00000 -0.00004 0.00004 0.00001 2.08161 A13 2.12510 -0.00001 0.00003 -0.00008 -0.00005 2.12505 A14 2.05532 0.00001 -0.00010 0.00023 0.00013 2.05545 A15 2.10262 -0.00000 0.00006 -0.00016 -0.00009 2.10253 A16 2.02896 -0.00000 -0.00008 0.00014 0.00006 2.02902 A17 2.08138 0.00000 -0.00004 0.00010 0.00006 2.08144 A18 2.17271 -0.00000 0.00011 -0.00024 -0.00013 2.17258 A19 2.09866 -0.00001 -0.00004 -0.00002 -0.00006 2.09860 A20 2.06447 0.00001 0.00013 -0.00021 -0.00008 2.06438 A21 2.11939 0.00000 -0.00011 0.00023 0.00011 2.11951 A22 2.08004 0.00001 0.00003 -0.00001 0.00002 2.08006 A23 2.16124 -0.00001 0.00002 -0.00004 -0.00002 2.16122 A24 2.04187 -0.00000 -0.00005 0.00005 0.00000 2.04188 A25 2.08658 -0.00000 -0.00001 0.00001 0.00000 2.08658 A26 2.09630 0.00001 0.00003 -0.00003 0.00001 2.09630 A27 2.10031 -0.00000 -0.00002 0.00001 -0.00001 2.10030 A28 2.13525 -0.00001 -0.00001 -0.00003 -0.00004 2.13521 A29 2.07334 0.00000 0.00001 0.00002 0.00003 2.07337 A30 2.07458 0.00000 0.00000 0.00001 0.00001 2.07459 A31 2.10916 -0.00000 0.00000 -0.00001 -0.00001 2.10915 A32 2.06352 0.00000 -0.00001 0.00002 0.00001 2.06352 A33 2.11051 0.00000 0.00001 -0.00001 0.00000 2.11051 A34 2.08441 -0.00000 -0.00002 0.00002 0.00000 2.08441 A35 2.10463 -0.00000 -0.00000 -0.00003 -0.00003 2.10460 A36 2.09414 0.00001 0.00002 0.00002 0.00003 2.09417 A37 2.12101 -0.00000 0.00001 -0.00002 -0.00001 2.12100 A38 2.08172 0.00000 0.00001 -0.00000 0.00000 2.08172 A39 2.08045 0.00000 -0.00001 0.00002 0.00001 2.08046 A40 2.11362 0.00000 0.00002 -0.00002 0.00001 2.11362 A41 2.06781 0.00001 0.00001 0.00003 0.00004 2.06785 A42 2.10173 -0.00001 -0.00003 -0.00001 -0.00004 2.10169 A43 2.22495 -0.00006 -0.00003 -0.00016 -0.00019 2.22476 A44 2.00392 0.00003 0.00010 -0.00008 0.00002 2.00394 A45 2.05404 0.00003 -0.00007 0.00024 0.00017 2.05420 D1 0.01115 0.00001 0.00040 0.00017 0.00057 0.01172 D2 -3.13644 0.00000 0.00020 0.00008 0.00028 -3.13616 D3 -3.12434 0.00001 0.00072 0.00008 0.00079 -3.12355 D4 0.01125 0.00001 0.00052 -0.00001 0.00051 0.01176 D5 -0.02603 -0.00001 -0.00088 -0.00020 -0.00108 -0.02710 D6 3.13260 -0.00001 -0.00040 -0.00022 -0.00062 3.13198 D7 3.10952 -0.00002 -0.00119 -0.00011 -0.00130 3.10822 D8 -0.01504 -0.00002 -0.00072 -0.00012 -0.00085 -0.01589 D9 3.12640 -0.00002 -0.00063 0.00028 -0.00035 3.12605 D10 -0.00873 -0.00000 -0.00028 0.00011 -0.00017 -0.00890 D11 -0.00915 -0.00001 -0.00032 0.00019 -0.00012 -0.00927 D12 3.13891 0.00000 0.00004 0.00001 0.00005 3.13896 D13 0.00769 0.00000 0.00025 -0.00006 0.00019 0.00788 D14 3.13975 -0.00000 -0.00007 -0.00011 -0.00018 3.13957 D15 -3.12773 0.00001 0.00046 0.00002 0.00048 -3.12725 D16 0.00433 0.00000 0.00014 -0.00002 0.00012 0.00444 D17 -0.01069 -0.00000 -0.00039 -0.00000 -0.00039 -0.01107 D18 3.12323 -0.00000 -0.00066 0.00003 -0.00063 3.12260 D19 3.14037 0.00000 -0.00007 0.00004 -0.00003 3.14034 D20 -0.00890 0.00000 -0.00035 0.00007 -0.00027 -0.00917 D21 -0.00567 -0.00000 -0.00014 -0.00004 -0.00018 -0.00585 D22 3.11735 -0.00000 -0.00074 0.00017 -0.00057 3.11677 D23 -3.13960 -0.00000 0.00013 -0.00007 0.00007 -3.13953 D24 -0.01658 -0.00000 -0.00046 0.00014 -0.00033 -0.01691 D25 0.02349 0.00001 0.00076 0.00014 0.00089 0.02438 D26 -3.13613 0.00001 0.00026 0.00016 0.00041 -3.13572 D27 -3.09903 0.00001 0.00137 -0.00008 0.00130 -3.09773 D28 0.02453 0.00001 0.00087 -0.00005 0.00082 0.02535 D29 0.03389 0.00004 0.00139 -0.00010 0.00129 0.03518 D30 -3.06915 -0.00003 0.00213 0.00017 0.00230 -3.06685 D31 -3.08917 0.00004 0.00190 -0.00012 0.00178 -3.08739 D32 0.09098 -0.00003 0.00264 0.00014 0.00279 0.09377 D33 -0.02885 -0.00004 -0.00103 0.00025 -0.00078 -0.02963 D34 3.12164 -0.00003 -0.00101 0.00040 -0.00061 3.12103 D35 3.07295 0.00004 -0.00179 -0.00003 -0.00182 3.07113 D36 -0.05974 0.00005 -0.00177 0.00012 -0.00166 -0.06140 D37 -3.03687 0.00031 0.00000 0.00000 -0.00000 -3.03687 D38 0.13110 0.00002 0.00007 0.00022 0.00029 0.13139 D39 0.14376 0.00023 0.00075 0.00027 0.00102 0.14478 D40 -2.97145 -0.00005 0.00082 0.00049 0.00131 -2.97014 D41 0.00491 0.00001 0.00000 -0.00018 -0.00018 0.00473 D42 -3.13353 0.00001 0.00005 0.00004 0.00009 -3.13344 D43 3.13821 0.00000 -0.00002 -0.00032 -0.00034 3.13788 D44 -0.00023 0.00000 0.00003 -0.00010 -0.00007 -0.00030 D45 3.13404 -0.00001 0.00002 0.00000 0.00003 3.13407 D46 -0.01425 -0.00000 0.00014 0.00008 0.00021 -0.01404 D47 0.00116 0.00000 0.00004 0.00015 0.00019 0.00135 D48 3.13606 0.00001 0.00016 0.00022 0.00038 3.13643 D49 0.01426 0.00001 0.00068 -0.00004 0.00064 0.01490 D50 -3.13380 -0.00000 0.00032 0.00014 0.00046 -3.13334 D51 -3.13049 0.00001 0.00063 -0.00026 0.00037 -3.13012 D52 0.00463 0.00000 0.00028 -0.00008 0.00019 0.00482 D53 -0.00099 -0.00000 -0.00006 0.00001 -0.00006 -0.00104 D54 3.14116 0.00000 -0.00003 0.00003 -0.00001 3.14116 D55 -3.13940 -0.00000 -0.00002 0.00023 0.00021 -3.13919 D56 0.00275 -0.00000 0.00001 0.00025 0.00026 0.00301 D57 0.00126 -0.00000 0.00002 0.00004 0.00006 0.00132 D58 -3.14021 0.00000 0.00002 0.00003 0.00005 -3.14016 D59 -3.14091 -0.00000 -0.00001 0.00002 0.00001 -3.14089 D60 0.00081 -0.00000 -0.00000 0.00001 0.00000 0.00081 D61 -0.00031 0.00000 0.00005 0.00001 0.00006 -0.00025 D62 -3.14013 -0.00000 0.00008 -0.00018 -0.00011 -3.14023 D63 3.14116 0.00000 0.00005 0.00002 0.00007 3.14123 D64 0.00135 -0.00000 0.00007 -0.00017 -0.00010 0.00125 D65 -0.00093 -0.00000 -0.00009 -0.00010 -0.00019 -0.00112 D66 -3.13569 -0.00001 -0.00020 -0.00018 -0.00038 -3.13608 D67 3.13888 0.00000 -0.00011 0.00008 -0.00002 3.13886 D68 0.00412 -0.00000 -0.00022 0.00001 -0.00022 0.00391 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007110 0.001800 NO RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-9.992892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002953 0.009157 -0.013882 2 6 0 -0.002143 0.038628 1.415229 3 6 0 1.166421 0.136794 2.118471 4 6 0 2.396565 0.220158 1.412201 5 6 0 2.435459 0.191142 0.040627 6 6 0 1.242438 0.068621 -0.745921 7 6 0 1.215839 0.025570 -2.175553 8 6 0 -0.031568 -0.031750 -2.870897 9 6 0 -1.259639 -0.082895 -2.111473 10 6 0 -1.207578 -0.069741 -0.715716 11 1 0 -2.139133 -0.116527 -0.154689 12 6 0 -2.517268 -0.150676 -2.786138 13 6 0 -2.580214 -0.166982 -4.152879 14 6 0 -1.377574 -0.117367 -4.907719 15 6 0 -0.148492 -0.052894 -4.297300 16 1 0 0.754030 -0.010764 -4.888567 17 1 0 -1.430553 -0.129169 -5.993251 18 1 0 -3.538889 -0.217256 -4.661535 19 1 0 -3.422281 -0.188342 -2.184595 20 6 0 2.505545 -0.009419 -2.899974 21 8 0 2.681975 0.053691 -4.108524 22 1 0 3.395163 -0.130313 -2.257017 23 1 0 3.401446 0.282223 -0.438354 24 1 0 3.325335 0.316171 1.968105 25 1 0 1.161015 0.160644 3.204300 26 1 0 -0.959061 -0.013285 1.928868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429415 0.000000 3 C 2.435294 1.367380 0.000000 4 C 2.799272 2.405569 1.420923 0.000000 5 C 2.445801 2.802623 2.435333 1.372433 0.000000 6 C 1.445827 2.494083 2.866212 2.452033 1.434214 7 C 2.481641 3.791749 4.295749 3.782058 2.535023 8 C 2.857451 4.286804 5.133944 4.929931 3.822679 9 C 2.446961 3.746156 4.881235 5.086841 4.284901 10 C 1.396395 2.450662 3.702857 4.195464 3.729857 11 H 2.144502 2.656209 4.019717 4.810516 4.589086 12 C 3.746028 4.900324 6.140635 6.473741 5.712875 13 C 4.878996 6.139426 7.311593 7.475850 6.547574 14 C 5.084804 6.472697 7.476888 7.368815 6.254640 15 C 4.286339 5.715136 6.551878 6.257018 5.055093 16 H 4.933151 6.349179 7.020714 6.515438 5.211998 17 H 6.148986 7.546792 8.521446 8.343236 7.173306 18 H 5.844210 7.035703 8.260375 8.503601 7.613801 19 H 4.054973 4.970673 6.299070 6.852940 6.277638 20 C 3.823929 4.991170 5.196097 4.319658 2.948266 21 O 4.896623 6.141381 6.409312 5.530604 4.158739 22 H 4.074101 5.005558 4.917675 3.818794 2.510683 23 H 3.441609 3.883236 3.399094 2.106702 1.082057 24 H 3.885875 3.384495 2.171565 1.086674 2.126660 25 H 3.425560 2.137428 1.086104 2.177555 3.410860 26 H 2.165393 1.087296 2.139193 3.403185 3.889732 6 7 8 9 10 6 C 0.000000 7 C 1.430527 0.000000 8 C 2.479654 1.429269 0.000000 9 C 2.854483 2.478681 1.444818 0.000000 10 C 2.454105 2.830752 2.455452 1.396789 0.000000 11 H 3.437857 3.919173 3.439012 2.145610 1.088456 12 C 4.283219 3.786814 2.489986 1.428775 2.451221 13 C 5.125967 4.284497 2.856110 2.432762 3.702388 14 C 4.921342 3.769741 2.442889 2.798944 4.195718 15 C 3.815985 2.523760 1.431344 2.452221 3.734928 16 H 4.172093 2.752278 2.165317 3.431081 4.611298 17 H 5.892238 4.647811 3.422827 3.885814 5.282577 18 H 6.186667 5.370895 3.942347 3.422843 4.585440 19 H 4.888294 4.643059 3.463014 2.166446 2.660185 20 C 2.498294 1.479646 2.537378 3.847563 4.308353 21 O 3.657812 2.426257 2.983679 4.420768 5.162848 22 H 2.637652 2.186410 3.482678 4.657318 4.854328 23 H 2.191241 2.803678 4.219174 4.965717 4.630757 24 H 3.430114 4.658790 5.899642 6.150137 5.281962 25 H 3.952132 5.381828 6.194133 5.846051 4.585830 26 H 3.465228 4.645210 4.888592 4.052104 2.656836 11 12 13 14 15 11 H 0.000000 12 C 2.658698 0.000000 13 C 4.022763 1.368287 0.000000 14 C 4.813654 2.408551 1.420771 0.000000 15 C 4.596513 2.811454 2.438678 1.373831 0.000000 16 H 5.548980 3.891166 3.418015 2.134353 1.079776 17 H 5.881415 3.386293 2.170281 1.086888 2.127380 18 H 4.720289 2.136647 1.086424 2.177584 3.413866 19 H 2.402528 1.087347 2.140952 3.406064 3.898662 20 C 5.396397 5.026088 5.240185 4.372791 2.999720 21 O 6.237377 5.368668 5.267002 4.141004 2.838757 22 H 5.920170 5.936095 6.269033 5.459433 4.089772 23 H 5.562148 6.382058 7.055476 6.555450 5.254124 24 H 5.878256 7.546971 8.519119 8.341598 7.173491 25 H 4.717055 7.036478 8.260280 8.504503 7.618032 26 H 2.396757 4.967713 6.295984 6.850176 6.278835 16 17 18 19 20 16 H 0.000000 17 H 2.450866 0.000000 18 H 4.303875 2.495257 0.000000 19 H 4.978411 4.298412 2.479852 0.000000 20 C 2.649964 5.007551 6.299324 5.973517 0.000000 21 O 2.080768 4.527529 6.251271 6.404844 1.222989 22 H 3.730273 6.103030 7.339642 6.818076 1.104278 23 H 5.186429 7.373895 8.139594 7.059323 2.635767 24 H 7.330242 9.284394 9.557942 7.939129 4.947349 25 H 8.104907 9.560081 9.170783 7.082978 6.252907 26 H 7.029375 7.936983 7.080292 4.797779 5.943167 21 22 23 24 25 21 O 0.000000 22 H 1.992630 0.000000 23 H 3.747000 1.864875 0.000000 24 H 6.116226 4.249221 2.407902 0.000000 25 H 7.470084 5.907796 4.278229 2.497328 0.000000 26 H 7.050655 6.041076 4.970421 4.297223 2.480261 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9708872 0.4415326 0.3036107 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2703269285 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000011 0.000195 0.000020 Rot= 1.000000 0.000057 0.000007 0.000100 Ang= 0.01 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) = -652.845670787 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000880 0.000000194 -0.000004780 2 6 0.000002620 0.000002145 0.000004683 3 6 -0.000004740 -0.000000903 0.000000371 4 6 0.000002017 0.000001048 -0.000006583 5 6 0.000005466 -0.000000957 0.000009845 6 6 -0.000007713 0.000226530 -0.000010390 7 6 0.000010567 -0.000187591 0.000022609 8 6 -0.000003100 0.000002903 0.000002433 9 6 0.000003077 0.000002529 -0.000003479 10 6 -0.000000773 -0.000001893 0.000001551 11 1 0.000000937 0.000000114 0.000001046 12 6 -0.000000678 -0.000000054 -0.000002167 13 6 -0.000001453 0.000000786 0.000001878 14 6 0.000006642 -0.000000551 -0.000003495 15 6 -0.000002188 -0.000005318 -0.000000155 16 1 -0.000002849 0.000002183 -0.000001785 17 1 -0.000000807 0.000000023 0.000000482 18 1 0.000000185 -0.000000852 0.000000074 19 1 0.000000521 -0.000000180 0.000000088 20 6 -0.000021979 -0.000342486 -0.000032624 21 8 0.000012448 0.000298038 0.000021175 22 1 0.000001652 0.000004507 0.000000451 23 1 -0.000000533 0.000001305 -0.000002130 24 1 -0.000000197 0.000000557 0.000000876 25 1 0.000000412 -0.000000747 0.000000010 26 1 -0.000000413 -0.000001329 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342486 RMS 0.000061607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315139 RMS 0.000035050 Search for a local minimum. Step number 5 out of a maximum of 151 on scan point 32 out of 61 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= -8.92D-08 DEPred=-9.99D-08 R= 8.93D-01 Trust test= 8.93D-01 RLast= 6.30D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 1 0 Eigenvalues --- 0.00372 0.01286 0.01583 0.01664 0.01761 Eigenvalues --- 0.01862 0.01914 0.01944 0.02023 0.02059 Eigenvalues --- 0.02103 0.02144 0.02154 0.02179 0.02215 Eigenvalues --- 0.02237 0.02287 0.02410 0.02503 0.02579 Eigenvalues --- 0.02779 0.04427 0.13934 0.14013 0.14938 Eigenvalues --- 0.15044 0.15614 0.15833 0.15940 0.15999 Eigenvalues --- 0.16018 0.16178 0.19242 0.21216 0.21517 Eigenvalues --- 0.21720 0.22232 0.22391 0.23087 0.24180 Eigenvalues --- 0.24634 0.25034 0.29358 0.30694 0.32991 Eigenvalues --- 0.33568 0.35007 0.35127 0.35139 0.35184 Eigenvalues --- 0.35196 0.35230 0.35273 0.35660 0.36077 Eigenvalues --- 0.36918 0.38075 0.39047 0.39411 0.40620 Eigenvalues --- 0.40855 0.41429 0.44112 0.46099 0.48353 Eigenvalues --- 0.48898 0.49384 0.50589 0.51969 0.76741 Eigenvalues --- 0.850861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.30949340D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68996 0.34048 -0.02086 -0.00958 Iteration 1 RMS(Cart)= 0.00023183 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70120 0.00000 -0.00000 0.00001 0.00001 2.70121 R2 2.73222 -0.00000 0.00000 0.00000 0.00000 2.73222 R3 2.63880 0.00000 0.00000 -0.00001 -0.00000 2.63880 R4 2.58397 -0.00000 0.00001 -0.00002 -0.00001 2.58397 R5 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R6 2.68515 0.00000 -0.00000 0.00000 0.00000 2.68516 R7 2.05244 -0.00000 -0.00000 0.00000 -0.00000 2.05244 R8 2.59352 -0.00000 -0.00000 -0.00001 -0.00001 2.59351 R9 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R10 2.71027 0.00001 -0.00001 0.00003 0.00002 2.71029 R11 2.04479 0.00000 0.00000 -0.00000 -0.00000 2.04479 R12 2.70330 -0.00000 0.00000 0.00000 0.00000 2.70331 R13 2.70093 0.00000 -0.00001 0.00002 0.00001 2.70094 R14 2.79613 -0.00000 0.00005 -0.00005 -0.00000 2.79612 R15 2.73031 -0.00000 0.00001 -0.00001 -0.00001 2.73030 R16 2.70485 0.00000 0.00001 0.00000 0.00001 2.70485 R17 2.63955 0.00000 -0.00000 0.00000 0.00000 2.63955 R18 2.69999 0.00000 -0.00000 0.00000 0.00000 2.69999 R19 2.05688 -0.00000 -0.00000 0.00000 -0.00000 2.05688 R20 2.58569 -0.00000 0.00000 -0.00000 -0.00000 2.58569 R21 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R22 2.68487 0.00000 -0.00001 0.00001 0.00000 2.68487 R23 2.05304 -0.00000 0.00000 -0.00000 -0.00000 2.05304 R24 2.59616 -0.00000 -0.00000 -0.00000 -0.00000 2.59616 R25 2.05392 -0.00000 0.00000 -0.00000 -0.00000 2.05392 R26 2.04048 -0.00000 0.00000 -0.00001 -0.00000 2.04048 R27 2.31111 -0.00000 0.00000 -0.00000 -0.00000 2.31111 R28 2.08678 0.00000 0.00001 -0.00002 -0.00001 2.08677 A1 2.10003 -0.00000 0.00000 0.00000 0.00001 2.10003 A2 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09918 A3 2.08395 0.00000 -0.00000 0.00001 0.00001 2.08395 A4 2.11315 0.00000 -0.00000 0.00001 0.00000 2.11315 A5 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 A6 2.10900 0.00000 0.00001 -0.00001 0.00000 2.10900 A7 2.08110 0.00000 0.00000 -0.00001 -0.00000 2.08109 A8 2.10772 0.00000 0.00001 -0.00001 0.00000 2.10772 A9 2.09433 -0.00000 -0.00001 0.00001 0.00000 2.09433 A10 2.11769 0.00000 -0.00000 0.00001 0.00000 2.11769 A11 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08385 A12 2.08161 0.00000 0.00000 -0.00000 -0.00000 2.08161 A13 2.12505 -0.00000 0.00000 0.00000 0.00001 2.12505 A14 2.05545 0.00000 -0.00001 0.00001 -0.00001 2.05544 A15 2.10253 -0.00000 0.00001 -0.00001 0.00000 2.10253 A16 2.02902 0.00000 0.00000 -0.00002 -0.00001 2.02901 A17 2.08144 -0.00000 -0.00001 0.00001 -0.00000 2.08144 A18 2.17258 0.00000 0.00001 0.00001 0.00001 2.17259 A19 2.09860 0.00000 0.00002 -0.00003 -0.00001 2.09859 A20 2.06438 0.00001 0.00002 0.00002 0.00003 2.06442 A21 2.11951 -0.00000 -0.00003 0.00002 -0.00002 2.11949 A22 2.08006 -0.00000 -0.00001 0.00002 0.00001 2.08007 A23 2.16122 0.00000 0.00001 -0.00000 0.00001 2.16122 A24 2.04188 -0.00000 0.00001 -0.00002 -0.00001 2.04186 A25 2.08658 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A26 2.09630 -0.00000 -0.00001 0.00002 0.00001 2.09631 A27 2.10030 0.00000 0.00001 -0.00001 -0.00001 2.10029 A28 2.13521 -0.00000 0.00001 -0.00001 -0.00000 2.13521 A29 2.07337 -0.00000 -0.00000 -0.00000 -0.00001 2.07337 A30 2.07459 0.00000 -0.00000 0.00001 0.00001 2.07459 A31 2.10915 0.00000 0.00000 -0.00000 0.00000 2.10915 A32 2.06352 -0.00000 -0.00000 -0.00000 -0.00000 2.06352 A33 2.11051 0.00000 -0.00000 0.00000 0.00000 2.11052 A34 2.08441 0.00000 0.00000 -0.00001 -0.00000 2.08441 A35 2.10460 -0.00000 0.00001 -0.00001 -0.00000 2.10460 A36 2.09417 -0.00000 -0.00001 0.00002 0.00001 2.09418 A37 2.12100 -0.00000 -0.00000 -0.00000 -0.00000 2.12100 A38 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A39 2.08046 0.00000 0.00000 0.00000 0.00000 2.08046 A40 2.11362 0.00000 -0.00000 0.00001 0.00001 2.11363 A41 2.06785 0.00000 -0.00001 0.00003 0.00002 2.06787 A42 2.10169 -0.00000 0.00001 -0.00004 -0.00003 2.10167 A43 2.22476 -0.00001 0.00007 -0.00010 -0.00003 2.22472 A44 2.00394 0.00001 -0.00004 0.00008 0.00004 2.00398 A45 2.05420 0.00001 -0.00003 0.00002 -0.00000 2.05420 D1 0.01172 0.00000 -0.00011 0.00008 -0.00003 0.01168 D2 -3.13616 0.00000 -0.00005 0.00006 0.00000 -3.13616 D3 -3.12355 0.00001 -0.00013 0.00009 -0.00004 -3.12359 D4 0.01176 0.00001 -0.00007 0.00007 -0.00000 0.01176 D5 -0.02710 -0.00000 0.00019 -0.00012 0.00007 -0.02703 D6 3.13198 -0.00001 0.00013 -0.00010 0.00003 3.13201 D7 3.10822 -0.00001 0.00021 -0.00013 0.00007 3.10829 D8 -0.01589 -0.00001 0.00014 -0.00011 0.00004 -0.01585 D9 3.12605 -0.00002 0.00000 0.00006 0.00006 3.12611 D10 -0.00890 -0.00000 0.00001 0.00004 0.00005 -0.00885 D11 -0.00927 -0.00001 -0.00001 0.00007 0.00006 -0.00922 D12 3.13896 0.00000 -0.00001 0.00005 0.00005 3.13901 D13 0.00788 0.00000 -0.00002 0.00000 -0.00001 0.00787 D14 3.13957 -0.00000 0.00005 -0.00003 0.00002 3.13959 D15 -3.12725 0.00000 -0.00007 0.00002 -0.00005 -3.12730 D16 0.00444 0.00000 -0.00001 -0.00001 -0.00002 0.00442 D17 -0.01107 -0.00000 0.00006 -0.00003 0.00002 -0.01105 D18 3.12260 -0.00000 0.00009 -0.00004 0.00005 3.12265 D19 3.14034 -0.00000 -0.00000 -0.00000 -0.00001 3.14033 D20 -0.00917 0.00000 0.00002 -0.00001 0.00002 -0.00915 D21 -0.00585 0.00000 0.00003 -0.00002 0.00001 -0.00583 D22 3.11677 0.00000 0.00006 0.00002 0.00007 3.11685 D23 -3.13953 -0.00000 0.00000 -0.00002 -0.00001 -3.13954 D24 -0.01691 0.00000 0.00003 0.00002 0.00005 -0.01686 D25 0.02438 0.00000 -0.00015 0.00009 -0.00006 0.02432 D26 -3.13572 0.00001 -0.00009 0.00007 -0.00002 -3.13574 D27 -3.09773 0.00000 -0.00018 0.00006 -0.00012 -3.09785 D28 0.02535 0.00000 -0.00011 0.00003 -0.00008 0.02527 D29 0.03518 0.00004 -0.00018 0.00005 -0.00013 0.03505 D30 -3.06685 -0.00005 -0.00036 -0.00006 -0.00042 -3.06727 D31 -3.08739 0.00003 -0.00025 0.00008 -0.00017 -3.08756 D32 0.09377 -0.00005 -0.00043 -0.00003 -0.00046 0.09330 D33 -0.02963 -0.00004 0.00008 0.00005 0.00013 -0.02950 D34 3.12103 -0.00003 0.00003 0.00011 0.00014 3.12116 D35 3.07113 0.00005 0.00027 0.00016 0.00043 3.07156 D36 -0.06140 0.00005 0.00022 0.00022 0.00044 -0.06096 D37 -3.03687 0.00032 0.00000 0.00000 -0.00000 -3.03687 D38 0.13139 0.00004 -0.00018 -0.00004 -0.00022 0.13118 D39 0.14478 0.00023 -0.00019 -0.00011 -0.00030 0.14448 D40 -2.97014 -0.00005 -0.00037 -0.00015 -0.00051 -2.97066 D41 0.00473 0.00001 0.00005 -0.00009 -0.00004 0.00469 D42 -3.13344 0.00001 -0.00003 -0.00001 -0.00004 -3.13348 D43 3.13788 0.00001 0.00010 -0.00015 -0.00005 3.13783 D44 -0.00030 0.00000 0.00002 -0.00007 -0.00005 -0.00035 D45 3.13407 -0.00001 0.00000 0.00001 0.00002 3.13408 D46 -0.01404 -0.00001 -0.00003 0.00003 0.00000 -0.01404 D47 0.00135 -0.00000 -0.00005 0.00007 0.00002 0.00138 D48 3.13643 -0.00000 -0.00009 0.00009 0.00001 3.13644 D49 0.01490 0.00001 -0.00008 0.00003 -0.00005 0.01485 D50 -3.13334 -0.00000 -0.00009 0.00004 -0.00004 -3.13339 D51 -3.13012 0.00002 -0.00001 -0.00004 -0.00005 -3.13017 D52 0.00482 0.00000 -0.00001 -0.00003 -0.00004 0.00478 D53 -0.00104 -0.00000 0.00001 0.00003 0.00004 -0.00100 D54 3.14116 0.00000 -0.00000 0.00002 0.00002 3.14118 D55 -3.13919 -0.00001 -0.00007 0.00010 0.00004 -3.13915 D56 0.00301 -0.00000 -0.00008 0.00010 0.00002 0.00303 D57 0.00132 -0.00000 -0.00002 0.00001 -0.00000 0.00132 D58 -3.14016 0.00000 -0.00001 -0.00000 -0.00002 -3.14018 D59 -3.14089 -0.00000 -0.00000 0.00002 0.00002 -3.14087 D60 0.00081 -0.00000 -0.00000 0.00000 0.00000 0.00081 D61 -0.00025 0.00000 -0.00001 -0.00001 -0.00002 -0.00028 D62 -3.14023 0.00000 0.00005 -0.00007 -0.00002 -3.14026 D63 3.14123 0.00000 -0.00002 0.00001 -0.00001 3.14122 D64 0.00125 -0.00000 0.00004 -0.00005 -0.00001 0.00125 D65 -0.00112 0.00000 0.00005 -0.00003 0.00001 -0.00111 D66 -3.13608 -0.00000 0.00008 -0.00005 0.00003 -3.13605 D67 3.13886 0.00000 -0.00001 0.00002 0.00001 3.13887 D68 0.00391 -0.00000 0.00003 0.00000 0.00003 0.00393 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001634 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-4.787854D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4294 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4458 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3964 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3674 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4209 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3724 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4342 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0821 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4305 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4293 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4796 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4448 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4313 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3968 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4288 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4208 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3738 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0869 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0798 -DE/DX = 0.0 ! ! R27 R(20,21) 1.223 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1043 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.3226 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.275 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.4014 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0746 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.0874 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.837 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.238 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.7632 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.9964 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.3345 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3962 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.2677 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.7563 -DE/DX = 0.0 ! ! A14 A(4,5,23) 117.7685 -DE/DX = 0.0 ! ! A15 A(6,5,23) 120.4662 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.2543 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2579 -DE/DX = 0.0 ! ! A18 A(5,6,7) 124.4796 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2407 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.2805 -DE/DX = 0.0 ! ! A21 A(8,7,20) 121.4388 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.1786 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.8286 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.9909 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5522 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.1093 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.3382 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3384 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.7955 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8651 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8454 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.231 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.9235 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.4281 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.5846 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.9873 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.5245 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.274 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2015 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.1018 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.4791 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.418 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.4691 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.8172 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.6972 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.6714 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.689 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -178.966 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) 0.6736 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5529 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.449 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 178.0877 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) -0.9104 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) 179.1095 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -0.5098 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.5313 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) 179.8494 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.4515 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.8844 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.1783 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.2547 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.6345 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 178.9119 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9282 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.5255 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3349 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.578 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.8819 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.9689 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 1.3971 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.6633 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) -177.487 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.4526 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 2.0156 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) -175.7177 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -176.8943 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) 5.3723 -DE/DX = -0.0001 ! ! D33 D(6,7,8,9) -1.6977 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) 178.8216 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) 175.9627 -DE/DX = 0.0 ! ! D36 D(20,7,8,15) -3.518 -DE/DX = 0.0001 ! ! D37 D(6,7,20,21) -174.0 -DE/DX = 0.0003 ! ! D38 D(6,7,20,22) 7.5282 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) 8.2952 -DE/DX = 0.0002 ! ! D40 D(8,7,20,22) -170.1766 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 0.2713 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) -179.5328 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 179.7871 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -0.0169 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.5688 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) -0.8044 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 0.0776 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 179.7044 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.8537 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) -179.5272 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.3427 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) 0.2764 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.0597 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.975 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.8622 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.1725 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.0758 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.918 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.9598 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.0464 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.0145 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.9221 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9794 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.0717 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0643 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -179.6839 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.8434 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.2238 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00870205 RMS(Int)= 0.00575376 Iteration 2 RMS(Cart)= 0.00019035 RMS(Int)= 0.00575043 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00575043 Iteration 1 RMS(Cart)= 0.00370168 RMS(Int)= 0.00244551 Iteration 2 RMS(Cart)= 0.00157514 RMS(Int)= 0.00272802 Iteration 3 RMS(Cart)= 0.00067014 RMS(Int)= 0.00299166 Iteration 4 RMS(Cart)= 0.00028510 RMS(Int)= 0.00312280 Iteration 5 RMS(Cart)= 0.00012129 RMS(Int)= 0.00318152 Iteration 6 RMS(Cart)= 0.00005160 RMS(Int)= 0.00320699 Iteration 7 RMS(Cart)= 0.00002195 RMS(Int)= 0.00321791 Iteration 8 RMS(Cart)= 0.00000934 RMS(Int)= 0.00322257 Iteration 9 RMS(Cart)= 0.00000397 RMS(Int)= 0.00322456 Iteration 10 RMS(Cart)= 0.00000169 RMS(Int)= 0.00322541 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00322577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002914 0.004613 -0.013944 2 6 0 -0.002250 0.042612 1.414960 3 6 0 1.166435 0.142801 2.117742 4 6 0 2.396834 0.219848 1.411128 5 6 0 2.435903 0.182144 0.039762 6 6 0 1.242751 0.056588 -0.746078 7 6 0 1.215714 0.001763 -2.175182 8 6 0 -0.031742 -0.044872 -2.870983 9 6 0 -1.260017 -0.088586 -2.111498 10 6 0 -1.207834 -0.073335 -0.715644 11 1 0 -2.139643 -0.113579 -0.154529 12 6 0 -2.518025 -0.148908 -2.786165 13 6 0 -2.581070 -0.164184 -4.152937 14 6 0 -1.378180 -0.120786 -4.907814 15 6 0 -0.148719 -0.064003 -4.297391 16 1 0 0.754060 -0.027350 -4.888628 17 1 0 -1.431265 -0.131620 -5.993350 18 1 0 -3.540039 -0.208501 -4.661595 19 1 0 -3.423262 -0.180959 -2.184632 20 6 0 2.505227 -0.021108 -2.900433 21 8 0 2.686648 0.135735 -4.099948 22 1 0 3.395844 -0.137898 -2.258107 23 1 0 3.402168 0.267795 -0.439658 24 1 0 3.325700 0.317538 1.966579 25 1 0 1.160933 0.173403 3.203402 26 1 0 -0.959370 -0.003730 1.928758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429409 0.000000 3 C 2.435273 1.367393 0.000000 4 C 2.799277 2.405625 1.420958 0.000000 5 C 2.445860 2.802718 2.435385 1.372441 0.000000 6 C 1.445823 2.494054 2.866134 2.451959 1.434197 7 C 2.481132 3.791335 4.295522 3.782093 2.535227 8 C 2.857613 4.286938 5.134026 4.929963 3.822728 9 C 2.447187 3.746344 4.881360 5.086903 4.284978 10 C 1.396528 2.450786 3.702964 4.195563 3.729977 11 H 2.144608 2.656340 4.019838 4.810622 4.589208 12 C 3.746273 4.900536 6.140736 6.473723 5.712868 13 C 4.879205 6.139589 7.311596 7.475683 6.547419 14 C 5.084982 6.472816 7.476829 7.368568 6.254399 15 C 4.286478 5.715224 6.551819 6.256805 5.054875 16 H 4.933212 6.349183 7.020557 6.515116 5.211671 17 H 6.149150 7.546887 8.521335 8.342911 7.172996 18 H 5.844427 7.035875 8.260370 8.503406 7.613623 19 H 4.055256 4.970953 6.299251 6.853004 6.277706 20 C 3.824036 4.991404 5.196279 4.319649 2.948027 21 O 4.893503 6.136208 6.400841 5.519332 4.147556 22 H 4.075308 5.007099 4.919056 3.819592 2.510799 23 H 3.441669 3.883346 3.399180 2.106752 1.082057 24 H 3.885881 3.384541 2.171592 1.086674 2.126663 25 H 3.425543 2.137434 1.086105 2.177580 3.410901 26 H 2.165403 1.087298 2.139213 3.403239 3.889825 6 7 8 9 10 6 C 0.000000 7 C 1.430410 0.000000 8 C 2.479888 1.429147 0.000000 9 C 2.854696 2.478198 1.444780 0.000000 10 C 2.454215 2.830102 2.455502 1.396912 0.000000 11 H 3.437946 3.918516 3.439054 2.145715 1.088457 12 C 4.283412 3.786398 2.489904 1.428775 2.451402 13 C 5.126113 4.284230 2.855996 2.432770 3.702569 14 C 4.921461 3.769693 2.442813 2.798997 4.195898 15 C 3.816092 2.523842 1.431325 2.452288 3.735067 16 H 4.172120 2.752592 2.165336 3.431138 4.611392 17 H 5.892337 4.647870 3.422771 3.885866 5.282755 18 H 6.186810 5.370629 3.942235 3.422847 4.585628 19 H 4.888511 4.642584 3.462948 2.166452 2.660382 20 C 2.498225 1.479647 2.537251 3.847601 4.308463 21 O 3.652334 2.426174 2.988748 4.424976 5.163740 22 H 2.638156 2.186171 3.483190 4.658429 4.855636 23 H 2.191252 2.804175 4.219105 4.965685 4.630838 24 H 3.430056 4.658963 5.899641 6.150158 5.282048 25 H 3.952054 5.381601 6.194213 5.846178 4.585941 26 H 3.465216 4.644712 4.888733 4.052315 2.656961 11 12 13 14 15 11 H 0.000000 12 C 2.658934 0.000000 13 C 4.023019 1.368310 0.000000 14 C 4.813896 2.408616 1.420798 0.000000 15 C 4.596689 2.811516 2.438696 1.373832 0.000000 16 H 5.549112 3.891229 3.418049 2.134373 1.079775 17 H 5.881663 3.386352 2.170307 1.086887 2.127386 18 H 4.720568 2.136657 1.086425 2.177602 3.413880 19 H 2.402818 1.087348 2.140979 3.406127 3.898726 20 C 5.396606 5.026176 5.240196 4.372684 2.999460 21 O 6.238716 5.375469 5.276515 4.152262 2.849242 22 H 5.921760 5.937407 6.270133 5.460086 4.089996 23 H 5.562232 6.381882 7.055083 6.554933 5.253665 24 H 5.878345 7.546872 8.518830 8.341217 7.173178 25 H 4.717188 7.036585 8.260283 8.504438 7.617969 26 H 2.396914 4.967996 6.296243 6.850388 6.278991 16 17 18 19 20 16 H 0.000000 17 H 2.450903 0.000000 18 H 4.303910 2.495277 0.000000 19 H 4.978475 4.298467 2.479867 0.000000 20 C 2.649442 5.007426 6.299369 5.973685 0.000000 21 O 2.093683 4.540226 6.261435 6.410907 1.223254 22 H 3.729730 6.103528 7.340859 6.819638 1.104274 23 H 5.185839 7.373269 8.139156 7.059236 2.635030 24 H 7.329812 9.283907 9.557604 7.939115 4.947289 25 H 8.104739 9.559957 9.170778 7.083172 6.253140 26 H 7.029449 7.937181 7.080575 4.798141 5.943469 21 22 23 24 25 21 O 0.000000 22 H 1.992539 0.000000 23 H 3.731908 1.863165 0.000000 24 H 6.102802 4.249743 2.407966 0.000000 25 H 7.461109 5.909299 4.278309 2.497343 0.000000 26 H 7.046857 6.042825 4.970527 4.297263 2.480278 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9700452 0.4416800 0.3036408 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2163859262 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000308 -0.008914 0.000686 Rot= 0.999997 -0.001449 0.000013 -0.002063 Ang= -0.29 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) = -652.845373809 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158492 0.000150383 -0.000077289 2 6 0.000013581 0.000023787 -0.000002200 3 6 0.000010149 0.000019619 -0.000022749 4 6 0.000002966 -0.000024710 0.000003111 5 6 0.000027930 -0.000203883 0.000011936 6 6 -0.000067413 -0.001003698 -0.000013342 7 6 -0.000264212 -0.000694869 -0.000409215 8 6 -0.000038422 -0.000375280 0.000224384 9 6 -0.000030050 0.000039975 0.000094812 10 6 0.000052161 0.000103228 -0.000021600 11 1 0.000008385 -0.000051025 -0.000004515 12 6 -0.000015612 -0.000009777 -0.000044459 13 6 0.000007398 0.000100513 0.000078076 14 6 0.000153722 -0.000069039 -0.000091935 15 6 0.000086056 -0.000583982 0.000139612 16 1 0.000114576 0.000231138 -0.000101192 17 1 -0.000001065 -0.000003749 0.000004331 18 1 0.000011810 0.000008149 -0.000006440 19 1 0.000000869 -0.000032550 -0.000005560 20 6 0.001013771 0.009230935 0.000736930 21 8 -0.000772043 -0.003585424 -0.000188369 22 1 -0.000172432 -0.003286796 -0.000327786 23 1 0.000016559 -0.000002985 0.000028167 24 1 -0.000002556 0.000013247 -0.000001865 25 1 0.000001834 0.000001364 -0.000000764 26 1 0.000000531 0.000005430 -0.000002080 ------------------------------------------------------------------- Cartesian Forces: Max 0.009230935 RMS 0.001207680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003570046 RMS 0.000568308 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00372 0.01285 0.01583 0.01664 0.01761 Eigenvalues --- 0.01863 0.01914 0.01944 0.02023 0.02059 Eigenvalues --- 0.02103 0.02144 0.02154 0.02179 0.02215 Eigenvalues --- 0.02237 0.02286 0.02410 0.02503 0.02579 Eigenvalues --- 0.02779 0.04424 0.13932 0.14014 0.14939 Eigenvalues --- 0.15044 0.15614 0.15834 0.15940 0.15999 Eigenvalues --- 0.16017 0.16179 0.19248 0.21215 0.21516 Eigenvalues --- 0.21720 0.22231 0.22390 0.23086 0.24179 Eigenvalues --- 0.24632 0.25034 0.29356 0.30700 0.32992 Eigenvalues --- 0.33567 0.35007 0.35127 0.35139 0.35184 Eigenvalues --- 0.35196 0.35230 0.35273 0.35660 0.36077 Eigenvalues --- 0.36918 0.38076 0.39047 0.39410 0.40619 Eigenvalues --- 0.40854 0.41429 0.44110 0.46097 0.48352 Eigenvalues --- 0.48898 0.49384 0.50588 0.51966 0.76766 Eigenvalues --- 0.850861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.48774154D-04 EMin= 3.71825977D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03085465 RMS(Int)= 0.00133805 Iteration 2 RMS(Cart)= 0.00136568 RMS(Int)= 0.00019816 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00019816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019816 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70119 -0.00001 0.00000 -0.00025 -0.00025 2.70094 R2 2.73221 0.00012 0.00000 -0.00122 -0.00121 2.73100 R3 2.63905 0.00001 0.00000 0.00059 0.00055 2.63961 R4 2.58400 0.00001 0.00000 0.00089 0.00088 2.58488 R5 2.05469 -0.00000 0.00000 0.00001 0.00001 2.05471 R6 2.68522 -0.00001 0.00000 0.00043 0.00042 2.68565 R7 2.05244 -0.00000 0.00000 0.00002 0.00002 2.05246 R8 2.59354 -0.00002 0.00000 0.00010 0.00010 2.59364 R9 2.05352 -0.00000 0.00000 -0.00001 -0.00001 2.05351 R10 2.71024 0.00003 0.00000 -0.00127 -0.00127 2.70898 R11 2.04479 0.00000 0.00000 0.00090 0.00090 2.04569 R12 2.70308 -0.00007 0.00000 -0.00294 -0.00290 2.70018 R13 2.70070 -0.00042 0.00000 -0.00212 -0.00209 2.69861 R14 2.79613 -0.00008 0.00000 0.00154 0.00154 2.79767 R15 2.73024 -0.00014 0.00000 0.00057 0.00058 2.73082 R16 2.70481 -0.00010 0.00000 -0.00038 -0.00037 2.70444 R17 2.63978 -0.00007 0.00000 0.00048 0.00045 2.64023 R18 2.69999 0.00001 0.00000 0.00010 0.00010 2.70010 R19 2.05689 -0.00001 0.00000 -0.00005 -0.00005 2.05684 R20 2.58573 0.00005 0.00000 0.00018 0.00017 2.58590 R21 2.05479 -0.00000 0.00000 -0.00005 -0.00005 2.05474 R22 2.68492 0.00010 0.00000 0.00025 0.00025 2.68517 R23 2.05304 -0.00001 0.00000 0.00001 0.00001 2.05306 R24 2.59617 -0.00012 0.00000 -0.00031 -0.00031 2.59585 R25 2.05392 -0.00000 0.00000 0.00000 0.00000 2.05392 R26 2.04048 0.00016 0.00000 0.00071 0.00071 2.04119 R27 2.31161 -0.00039 0.00000 -0.00117 -0.00117 2.31044 R28 2.08678 0.00002 0.00000 0.00258 0.00258 2.08935 A1 2.10000 -0.00006 0.00000 -0.00233 -0.00233 2.09767 A2 2.09921 -0.00000 0.00000 0.00359 0.00358 2.10279 A3 2.08395 0.00006 0.00000 -0.00127 -0.00126 2.08269 A4 2.11311 0.00001 0.00000 -0.00054 -0.00054 2.11257 A5 2.06104 -0.00001 0.00000 0.00075 0.00075 2.06179 A6 2.10902 -0.00001 0.00000 -0.00022 -0.00022 2.10879 A7 2.08112 0.00003 0.00000 0.00171 0.00169 2.08281 A8 2.10770 -0.00001 0.00000 -0.00064 -0.00064 2.10707 A9 2.09432 -0.00002 0.00000 -0.00110 -0.00109 2.09322 A10 2.11771 0.00000 0.00000 -0.00122 -0.00122 2.11649 A11 2.08385 -0.00000 0.00000 -0.00004 -0.00004 2.08380 A12 2.08161 -0.00000 0.00000 0.00123 0.00123 2.08283 A13 2.12495 -0.00002 0.00000 -0.00170 -0.00170 2.12325 A14 2.05552 -0.00002 0.00000 0.00437 0.00434 2.05986 A15 2.10257 0.00004 0.00000 -0.00283 -0.00286 2.09972 A16 2.02912 0.00004 0.00000 0.00384 0.00380 2.03292 A17 2.08088 -0.00012 0.00000 0.00138 0.00144 2.08232 A18 2.17306 0.00009 0.00000 -0.00537 -0.00544 2.16762 A19 2.09922 -0.00000 0.00000 0.00091 0.00079 2.10000 A20 2.06442 0.00078 0.00000 -0.00140 -0.00170 2.06272 A21 2.11948 -0.00078 0.00000 0.00003 -0.00027 2.11920 A22 2.07959 0.00026 0.00000 -0.00107 -0.00100 2.07859 A23 2.16152 -0.00048 0.00000 -0.00118 -0.00124 2.16029 A24 2.04203 0.00022 0.00000 0.00220 0.00218 2.04421 A25 2.08655 -0.00012 0.00000 0.00026 0.00027 2.08682 A26 2.09623 -0.00012 0.00000 -0.00192 -0.00190 2.09433 A27 2.10040 0.00024 0.00000 0.00165 0.00163 2.10204 A28 2.13521 -0.00006 0.00000 -0.00035 -0.00037 2.13484 A29 2.07335 0.00003 0.00000 0.00030 0.00031 2.07366 A30 2.07458 0.00003 0.00000 0.00006 0.00007 2.07465 A31 2.10913 -0.00004 0.00000 0.00008 0.00008 2.10922 A32 2.06353 0.00003 0.00000 0.00019 0.00019 2.06372 A33 2.11052 0.00002 0.00000 -0.00027 -0.00027 2.11025 A34 2.08444 0.00007 0.00000 0.00111 0.00110 2.08555 A35 2.10458 -0.00003 0.00000 -0.00022 -0.00022 2.10436 A36 2.09416 -0.00005 0.00000 -0.00088 -0.00088 2.09328 A37 2.12099 -0.00008 0.00000 -0.00066 -0.00065 2.12034 A38 2.08173 0.00004 0.00000 0.00000 0.00000 2.08173 A39 2.08047 0.00004 0.00000 0.00065 0.00065 2.08111 A40 2.11354 -0.00006 0.00000 -0.00082 -0.00081 2.11273 A41 2.06791 0.00004 0.00000 -0.00019 -0.00021 2.06770 A42 2.10172 0.00001 0.00000 0.00097 0.00095 2.10268 A43 2.22422 -0.00049 0.00000 0.00202 0.00069 2.22491 A44 2.00359 0.00047 0.00000 -0.00373 -0.00505 1.99853 A45 2.05368 0.00035 0.00000 0.00691 0.00558 2.05925 D1 0.01236 -0.00003 0.00000 0.00266 0.00267 0.01503 D2 -3.13627 -0.00000 0.00000 0.00141 0.00141 -3.13487 D3 -3.12114 -0.00010 0.00000 0.00366 0.00368 -3.11746 D4 0.01341 -0.00007 0.00000 0.00241 0.00242 0.01583 D5 -0.02814 0.00006 0.00000 -0.00880 -0.00882 -0.03697 D6 3.12935 0.00011 0.00000 0.00134 0.00136 3.13071 D7 3.10543 0.00012 0.00000 -0.00977 -0.00980 3.09563 D8 -0.02026 0.00018 0.00000 0.00037 0.00038 -0.01988 D9 3.12095 0.00017 0.00000 -0.00307 -0.00308 3.11787 D10 -0.00972 -0.00001 0.00000 -0.00407 -0.00408 -0.01380 D11 -0.01263 0.00010 0.00000 -0.00207 -0.00208 -0.01470 D12 3.13989 -0.00008 0.00000 -0.00307 -0.00307 3.13681 D13 0.00803 -0.00002 0.00000 0.00369 0.00369 0.01172 D14 3.13930 0.00001 0.00000 0.00023 0.00023 3.13952 D15 -3.12632 -0.00004 0.00000 0.00497 0.00497 -3.12135 D16 0.00494 -0.00002 0.00000 0.00152 0.00152 0.00646 D17 -0.01160 0.00003 0.00000 -0.00364 -0.00364 -0.01524 D18 3.12251 0.00001 0.00000 -0.00770 -0.00770 3.11480 D19 3.14024 0.00001 0.00000 -0.00021 -0.00022 3.14003 D20 -0.00884 -0.00002 0.00000 -0.00428 -0.00428 -0.01311 D21 -0.00576 -0.00000 0.00000 -0.00296 -0.00295 -0.00871 D22 3.11776 -0.00004 0.00000 -0.01368 -0.01369 3.10407 D23 -3.13988 0.00002 0.00000 0.00111 0.00112 -3.13876 D24 -0.01635 -0.00001 0.00000 -0.00961 -0.00962 -0.02598 D25 0.02507 -0.00004 0.00000 0.00900 0.00901 0.03409 D26 -3.13336 -0.00010 0.00000 -0.00166 -0.00164 -3.13500 D27 -3.09797 -0.00000 0.00000 0.01993 0.01992 -3.07805 D28 0.02678 -0.00006 0.00000 0.00927 0.00927 0.03604 D29 0.04730 -0.00041 0.00000 0.00247 0.00246 0.04976 D30 -3.08194 0.00008 0.00000 0.04315 0.04315 -3.03880 D31 -3.07698 -0.00034 0.00000 0.01341 0.01338 -3.06361 D32 0.07696 0.00014 0.00000 0.05409 0.05406 0.13102 D33 -0.04180 0.00035 0.00000 -0.00354 -0.00353 -0.04533 D34 3.11045 0.00039 0.00000 0.00146 0.00146 3.11191 D35 3.08705 -0.00014 0.00000 -0.04554 -0.04557 3.04148 D36 -0.04389 -0.00010 0.00000 -0.04054 -0.04057 -0.08446 D37 -2.93216 -0.00357 0.00000 0.00000 0.00001 -2.93215 D38 0.14481 0.00288 0.00000 0.09902 0.09902 0.24383 D39 0.22194 -0.00308 0.00000 0.04117 0.04115 0.26309 D40 -2.98428 0.00337 0.00000 0.14020 0.14016 -2.84412 D41 0.00922 -0.00008 0.00000 0.00188 0.00188 0.01110 D42 -3.13081 -0.00003 0.00000 0.00332 0.00332 -3.12749 D43 3.14088 -0.00012 0.00000 -0.00280 -0.00280 3.13807 D44 0.00084 -0.00008 0.00000 -0.00135 -0.00136 -0.00052 D45 3.13171 0.00002 0.00000 -0.00458 -0.00458 3.12712 D46 -0.01556 -0.00011 0.00000 -0.01247 -0.01247 -0.02803 D47 0.00056 0.00006 0.00000 0.00033 0.00034 0.00090 D48 3.13648 -0.00007 0.00000 -0.00756 -0.00755 3.12893 D49 0.01820 -0.00015 0.00000 0.00093 0.00093 0.01913 D50 -3.13432 0.00002 0.00000 0.00193 0.00193 -3.13239 D51 -3.12495 -0.00019 0.00000 -0.00052 -0.00053 -3.12548 D52 0.00571 -0.00002 0.00000 0.00048 0.00048 0.00619 D53 -0.00172 0.00003 0.00000 0.00096 0.00096 -0.00075 D54 3.14130 -0.00000 0.00000 0.00002 0.00002 3.14132 D55 3.14145 0.00007 0.00000 0.00242 0.00242 -3.13932 D56 0.00128 0.00004 0.00000 0.00147 0.00148 0.00275 D57 0.00114 0.00003 0.00000 0.00049 0.00049 0.00163 D58 -3.13987 0.00000 0.00000 0.00016 0.00016 -3.13971 D59 3.14127 0.00006 0.00000 0.00146 0.00146 -3.14045 D60 0.00026 0.00003 0.00000 0.00113 0.00113 0.00140 D61 0.00030 -0.00005 0.00000 -0.00155 -0.00155 -0.00126 D62 -3.14009 -0.00000 0.00000 0.00144 0.00144 -3.13865 D63 3.14131 -0.00001 0.00000 -0.00123 -0.00123 3.14008 D64 0.00092 0.00003 0.00000 0.00177 0.00177 0.00269 D65 -0.00116 -0.00000 0.00000 0.00112 0.00112 -0.00004 D66 -3.13697 0.00013 0.00000 0.00917 0.00917 -3.12780 D67 3.13923 -0.00005 0.00000 -0.00187 -0.00188 3.13735 D68 0.00342 0.00009 0.00000 0.00617 0.00617 0.00959 Item Value Threshold Converged? Maximum Force 0.003346 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.290872 0.001800 NO RMS Displacement 0.030912 0.001200 NO Predicted change in Energy=-3.380816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005191 0.001527 -0.011535 2 6 0 0.000120 0.032935 1.417387 3 6 0 1.170855 0.143273 2.116134 4 6 0 2.398392 0.242273 1.406830 5 6 0 2.432977 0.211466 0.035116 6 6 0 1.238565 0.067924 -0.744485 7 6 0 1.212305 0.021557 -2.172366 8 6 0 -0.033139 -0.028004 -2.869302 9 6 0 -1.261284 -0.087756 -2.110116 10 6 0 -1.209637 -0.082482 -0.713931 11 1 0 -2.141073 -0.136611 -0.153413 12 6 0 -2.517388 -0.155399 -2.787747 13 6 0 -2.577635 -0.163753 -4.154795 14 6 0 -1.374389 -0.106346 -4.908414 15 6 0 -0.146602 -0.040905 -4.295867 16 1 0 0.757139 0.014951 -4.884811 17 1 0 -1.426520 -0.110401 -5.994043 18 1 0 -3.535311 -0.213535 -4.665395 19 1 0 -3.423578 -0.199576 -2.188466 20 6 0 2.503515 -0.042594 -2.893776 21 8 0 2.695285 0.113791 -4.091108 22 1 0 3.372574 -0.291821 -2.257334 23 1 0 3.392778 0.326564 -0.452131 24 1 0 3.326634 0.355212 1.960420 25 1 0 1.168779 0.168582 3.201953 26 1 0 -0.954284 -0.025455 1.935012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429277 0.000000 3 C 2.435190 1.367860 0.000000 4 C 2.801237 2.407414 1.421183 0.000000 5 C 2.447635 2.803808 2.434797 1.372496 0.000000 6 C 1.445183 2.491719 2.862412 2.450256 1.433528 7 C 2.480301 3.788912 4.290427 3.777058 2.529641 8 C 2.858057 4.287252 5.131618 4.926530 3.817685 9 C 2.447404 3.748198 4.881584 5.086360 4.282420 10 C 1.396821 2.453437 3.704994 4.197734 3.730431 11 H 2.145042 2.660990 4.024679 4.815045 4.591148 12 C 3.747414 4.904739 6.143320 6.474373 5.710452 13 C 4.879692 6.142697 7.312318 7.473780 6.542353 14 C 5.085840 6.474908 7.475617 7.364627 6.247843 15 C 4.286875 5.715615 6.548539 6.251235 5.047310 16 H 4.932560 6.347528 7.014332 6.506162 5.201225 17 H 6.150050 7.548851 8.519723 8.338301 7.165897 18 H 5.845205 7.039905 8.262230 8.502266 7.608936 19 H 4.057690 4.977746 6.305232 6.856875 6.277939 20 C 3.821370 4.985862 5.187458 4.311312 2.940737 21 O 4.893678 6.133023 6.391761 5.507447 4.135707 22 H 4.066812 4.998248 4.915698 3.828888 2.528135 23 H 3.441797 3.884770 3.400958 2.109892 1.082531 24 H 3.887770 3.385918 2.171761 1.086668 2.127458 25 H 3.425290 2.137484 1.086116 2.177119 3.410116 26 H 2.165768 1.087305 2.139507 3.404570 3.890922 6 7 8 9 10 6 C 0.000000 7 C 1.428875 0.000000 8 C 2.478161 1.428043 0.000000 9 C 2.852794 2.476786 1.445086 0.000000 10 C 2.453008 2.829074 2.456163 1.397149 0.000000 11 H 3.437027 3.917440 3.439656 2.145950 1.088432 12 C 4.281585 3.784259 2.488849 1.428830 2.452802 13 C 5.123209 4.281123 2.854011 2.432955 3.703723 14 C 4.918964 3.767400 2.441939 2.800645 4.197785 15 C 3.813508 2.521861 1.431128 2.454021 3.736580 16 H 4.168559 2.750378 2.165332 3.432712 4.612368 17 H 5.890021 4.646077 3.422325 3.887506 5.284638 18 H 6.184064 5.367525 3.940252 3.422933 4.586938 19 H 4.887967 4.641183 3.462377 2.166601 2.662611 20 C 2.496350 1.480462 2.536814 3.845760 4.305904 21 O 3.650208 2.426789 2.992860 4.429378 5.166455 22 H 2.640477 2.184534 3.470301 4.640685 4.839687 23 H 2.189291 2.794047 4.207771 4.957909 4.627967 24 H 3.429150 4.654206 5.895858 6.149347 5.284078 25 H 3.948338 5.376506 6.192204 5.847135 4.588468 26 H 3.463670 4.644015 4.891825 4.057240 2.661834 11 12 13 14 15 11 H 0.000000 12 C 2.661143 0.000000 13 C 4.025219 1.368401 0.000000 14 C 4.816509 2.409581 1.420928 0.000000 15 C 4.598587 2.812145 2.438219 1.373666 0.000000 16 H 5.550562 3.892200 3.418417 2.135107 1.080150 17 H 5.884236 3.387086 2.170425 1.086887 2.127633 18 H 4.723114 2.136612 1.086432 2.177184 3.413166 19 H 2.406289 1.087322 2.140877 3.406756 3.899344 20 C 5.393573 5.023288 5.236691 4.370466 2.998163 21 O 6.241675 5.379885 5.280603 4.156765 2.853450 22 H 5.903463 5.915370 6.246739 5.440247 4.074700 23 H 5.561229 6.373181 7.042440 6.540011 5.237991 24 H 5.882686 7.547078 8.516194 8.336278 7.166686 25 H 4.723001 7.040546 8.262433 8.504195 7.615209 26 H 2.404650 4.976407 6.303979 6.856786 6.283028 16 17 18 19 20 16 H 0.000000 17 H 2.452443 0.000000 18 H 4.304123 2.494582 0.000000 19 H 4.979427 4.298675 2.479487 0.000000 20 C 2.649031 5.006139 6.295655 5.970975 0.000000 21 O 2.096699 4.545405 6.265563 6.415507 1.222635 22 H 3.719980 6.085000 7.315994 6.797127 1.105639 23 H 5.166464 7.357266 8.126605 7.053679 2.624633 24 H 7.319513 9.278079 9.555688 7.942695 4.939533 25 H 8.098691 9.559275 9.174401 7.090973 6.243719 26 H 7.031401 7.943560 7.089602 4.809450 5.939180 21 22 23 24 25 21 O 0.000000 22 H 1.996489 0.000000 23 H 3.711323 1.908288 0.000000 24 H 6.089160 4.267342 2.413627 0.000000 25 H 7.451306 5.905294 4.280591 2.496512 0.000000 26 H 7.046479 6.030623 4.971852 4.297884 2.479956 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9701815 0.4419680 0.3038798 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3687888228 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000218 0.006966 0.001533 Rot= 1.000000 0.000282 0.000191 0.000047 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845675857 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009241 0.000020403 -0.000074474 2 6 0.000108880 -0.000045255 0.000074725 3 6 -0.000069127 -0.000021245 -0.000047478 4 6 -0.000021111 -0.000023892 -0.000016811 5 6 0.000130932 0.000102686 0.000060642 6 6 -0.000138015 -0.000065193 -0.000144532 7 6 0.000097329 0.000109750 -0.000265762 8 6 0.000004626 0.000014095 0.000178435 9 6 0.000052482 0.000066325 -0.000034202 10 6 -0.000006098 0.000005504 -0.000001774 11 1 -0.000014090 0.000000300 -0.000000041 12 6 -0.000036688 -0.000053244 -0.000051825 13 6 -0.000080663 -0.000048019 0.000092333 14 6 0.000199220 0.000102970 -0.000086144 15 6 -0.000044053 0.000055826 0.000014668 16 1 -0.000032441 -0.000096444 -0.000048799 17 1 0.000002213 -0.000020775 0.000011953 18 1 -0.000012180 -0.000003576 0.000032102 19 1 -0.000017826 0.000004674 0.000005237 20 6 0.000254766 -0.000180953 0.000042913 21 8 -0.000343142 -0.000034388 0.000292076 22 1 0.000019471 0.000211765 -0.000040956 23 1 -0.000012611 -0.000133057 0.000010421 24 1 -0.000002481 0.000008455 -0.000013584 25 1 -0.000036157 0.000019634 0.000006588 26 1 0.000006003 0.000003655 0.000004289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343142 RMS 0.000095769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485216 RMS 0.000073678 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.02D-04 DEPred=-3.38D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.6864D+00 6.1267D-01 Trust test= 8.93D-01 RLast= 2.04D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.01296 0.01581 0.01665 0.01761 Eigenvalues --- 0.01863 0.01915 0.01947 0.02027 0.02059 Eigenvalues --- 0.02104 0.02145 0.02157 0.02179 0.02217 Eigenvalues --- 0.02244 0.02287 0.02412 0.02497 0.02581 Eigenvalues --- 0.02781 0.04398 0.13933 0.14011 0.14935 Eigenvalues --- 0.15038 0.15615 0.15832 0.15940 0.15998 Eigenvalues --- 0.16017 0.16168 0.19235 0.21217 0.21515 Eigenvalues --- 0.21716 0.22231 0.22389 0.23088 0.24179 Eigenvalues --- 0.24635 0.25028 0.29351 0.30688 0.32989 Eigenvalues --- 0.33563 0.35007 0.35127 0.35139 0.35184 Eigenvalues --- 0.35196 0.35230 0.35273 0.35659 0.36077 Eigenvalues --- 0.36917 0.38074 0.39049 0.39406 0.40619 Eigenvalues --- 0.40849 0.41428 0.44107 0.46096 0.48352 Eigenvalues --- 0.48898 0.49383 0.50589 0.51962 0.76585 Eigenvalues --- 0.850721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.09152223D-05 EMin= 4.27199808D-03 Quartic linear search produced a step of -0.08404. Iteration 1 RMS(Cart)= 0.01148700 RMS(Int)= 0.00004829 Iteration 2 RMS(Cart)= 0.00006601 RMS(Int)= 0.00001521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001521 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70094 0.00002 0.00002 -0.00001 0.00001 2.70095 R2 2.73100 -0.00000 0.00010 0.00027 0.00037 2.73137 R3 2.63961 -0.00002 -0.00005 -0.00013 -0.00018 2.63943 R4 2.58488 -0.00012 -0.00007 -0.00026 -0.00033 2.58455 R5 2.05471 -0.00000 -0.00000 -0.00002 -0.00002 2.05469 R6 2.68565 0.00001 -0.00004 -0.00011 -0.00015 2.68550 R7 2.05246 0.00001 -0.00000 0.00001 0.00001 2.05247 R8 2.59364 -0.00001 -0.00001 0.00002 0.00001 2.59365 R9 2.05351 -0.00001 0.00000 -0.00002 -0.00002 2.05349 R10 2.70898 0.00010 0.00011 0.00030 0.00041 2.70938 R11 2.04569 -0.00003 -0.00008 -0.00019 -0.00027 2.04542 R12 2.70018 -0.00010 0.00024 0.00015 0.00039 2.70057 R13 2.69861 -0.00005 0.00018 0.00011 0.00029 2.69890 R14 2.79767 -0.00020 -0.00013 -0.00056 -0.00069 2.79698 R15 2.73082 -0.00004 -0.00005 -0.00011 -0.00015 2.73066 R16 2.70444 0.00004 0.00003 0.00008 0.00011 2.70455 R17 2.64023 -0.00005 -0.00004 -0.00025 -0.00029 2.63994 R18 2.70010 0.00003 -0.00001 0.00005 0.00004 2.70014 R19 2.05684 0.00001 0.00000 0.00003 0.00004 2.05688 R20 2.58590 -0.00006 -0.00001 -0.00013 -0.00014 2.58576 R21 2.05474 0.00002 0.00000 0.00005 0.00006 2.05480 R22 2.68517 0.00013 -0.00002 0.00022 0.00020 2.68536 R23 2.05306 -0.00000 -0.00000 -0.00001 -0.00001 2.05305 R24 2.59585 -0.00008 0.00003 -0.00006 -0.00004 2.59582 R25 2.05392 -0.00001 -0.00000 -0.00002 -0.00002 2.05389 R26 2.04119 -0.00001 -0.00006 -0.00006 -0.00012 2.04107 R27 2.31044 -0.00034 0.00010 -0.00025 -0.00015 2.31030 R28 2.08935 -0.00006 -0.00022 -0.00047 -0.00068 2.08867 A1 2.09767 -0.00001 0.00020 0.00024 0.00043 2.09810 A2 2.10279 -0.00002 -0.00030 -0.00056 -0.00085 2.10194 A3 2.08269 0.00003 0.00011 0.00033 0.00043 2.08312 A4 2.11257 0.00003 0.00005 0.00020 0.00024 2.11281 A5 2.06179 -0.00001 -0.00006 -0.00008 -0.00015 2.06164 A6 2.10879 -0.00002 0.00002 -0.00011 -0.00009 2.10870 A7 2.08281 0.00001 -0.00014 -0.00018 -0.00033 2.08248 A8 2.10707 -0.00004 0.00005 -0.00017 -0.00012 2.10695 A9 2.09322 0.00003 0.00009 0.00038 0.00047 2.09369 A10 2.11649 0.00001 0.00010 0.00017 0.00028 2.11677 A11 2.08380 0.00000 0.00000 0.00012 0.00013 2.08393 A12 2.08283 -0.00002 -0.00010 -0.00029 -0.00039 2.08244 A13 2.12325 -0.00003 0.00014 0.00020 0.00034 2.12358 A14 2.05986 0.00002 -0.00036 -0.00060 -0.00096 2.05890 A15 2.09972 0.00001 0.00024 0.00052 0.00076 2.10047 A16 2.03292 -0.00002 -0.00032 -0.00044 -0.00076 2.03217 A17 2.08232 0.00001 -0.00012 -0.00011 -0.00024 2.08208 A18 2.16762 0.00001 0.00046 0.00061 0.00107 2.16869 A19 2.10000 -0.00005 -0.00007 -0.00020 -0.00028 2.09973 A20 2.06272 0.00008 0.00014 0.00055 0.00070 2.06342 A21 2.11920 -0.00003 0.00002 0.00001 0.00004 2.11924 A22 2.07859 0.00007 0.00008 0.00047 0.00055 2.07914 A23 2.16029 -0.00005 0.00010 -0.00008 0.00002 2.16031 A24 2.04421 -0.00003 -0.00018 -0.00039 -0.00058 2.04364 A25 2.08682 -0.00002 -0.00002 -0.00010 -0.00013 2.08669 A26 2.09433 0.00004 0.00016 0.00037 0.00053 2.09485 A27 2.10204 -0.00001 -0.00014 -0.00027 -0.00040 2.10164 A28 2.13484 -0.00004 0.00003 -0.00005 -0.00002 2.13482 A29 2.07366 0.00003 -0.00003 0.00012 0.00009 2.07375 A30 2.07465 0.00001 -0.00001 -0.00005 -0.00006 2.07459 A31 2.10922 -0.00001 -0.00001 -0.00007 -0.00007 2.10914 A32 2.06372 0.00001 -0.00002 0.00003 0.00002 2.06374 A33 2.11025 0.00000 0.00002 0.00003 0.00006 2.11031 A34 2.08555 -0.00000 -0.00009 -0.00014 -0.00023 2.08531 A35 2.10436 -0.00003 0.00002 -0.00016 -0.00014 2.10422 A36 2.09328 0.00004 0.00007 0.00030 0.00038 2.09366 A37 2.12034 -0.00002 0.00005 0.00004 0.00009 2.12043 A38 2.08173 0.00001 -0.00000 0.00008 0.00008 2.08180 A39 2.08111 0.00001 -0.00005 -0.00011 -0.00016 2.08095 A40 2.11273 0.00003 0.00007 0.00020 0.00027 2.11299 A41 2.06770 0.00005 0.00002 0.00041 0.00043 2.06812 A42 2.10268 -0.00008 -0.00008 -0.00058 -0.00066 2.10201 A43 2.22491 -0.00049 -0.00006 -0.00196 -0.00191 2.22300 A44 1.99853 0.00030 0.00042 0.00199 0.00252 2.00106 A45 2.05925 0.00019 -0.00047 -0.00005 -0.00041 2.05884 D1 0.01503 0.00000 -0.00022 -0.00205 -0.00227 0.01276 D2 -3.13487 -0.00000 -0.00012 -0.00163 -0.00175 -3.13662 D3 -3.11746 -0.00001 -0.00031 -0.00338 -0.00369 -3.12115 D4 0.01583 -0.00002 -0.00020 -0.00296 -0.00316 0.01266 D5 -0.03697 0.00002 0.00074 0.00523 0.00597 -0.03100 D6 3.13071 -0.00001 -0.00011 0.00268 0.00256 3.13327 D7 3.09563 0.00003 0.00082 0.00653 0.00736 3.10299 D8 -0.01988 0.00001 -0.00003 0.00398 0.00395 -0.01593 D9 3.11787 0.00003 0.00026 0.00350 0.00376 3.12163 D10 -0.01380 0.00001 0.00034 0.00148 0.00183 -0.01198 D11 -0.01470 0.00002 0.00017 0.00219 0.00236 -0.01234 D12 3.13681 -0.00001 0.00026 0.00017 0.00043 3.13724 D13 0.01172 -0.00002 -0.00031 -0.00220 -0.00251 0.00921 D14 3.13952 -0.00001 -0.00002 -0.00049 -0.00051 3.13902 D15 -3.12135 -0.00001 -0.00042 -0.00262 -0.00304 -3.12439 D16 0.00646 -0.00000 -0.00013 -0.00091 -0.00104 0.00542 D17 -0.01524 0.00002 0.00031 0.00313 0.00344 -0.01180 D18 3.11480 0.00002 0.00065 0.00404 0.00469 3.11949 D19 3.14003 0.00001 0.00002 0.00144 0.00146 3.14148 D20 -0.01311 0.00001 0.00036 0.00235 0.00271 -0.01040 D21 -0.00871 0.00000 0.00025 0.00029 0.00054 -0.00817 D22 3.10407 0.00006 0.00115 0.00524 0.00638 3.11046 D23 -3.13876 -0.00000 -0.00009 -0.00062 -0.00071 -3.13948 D24 -0.02598 0.00005 0.00081 0.00432 0.00513 -0.02085 D25 0.03409 -0.00002 -0.00076 -0.00439 -0.00514 0.02894 D26 -3.13500 0.00000 0.00014 -0.00171 -0.00158 -3.13658 D27 -3.07805 -0.00008 -0.00167 -0.00942 -0.01110 -3.08915 D28 0.03604 -0.00005 -0.00078 -0.00675 -0.00753 0.02852 D29 0.04976 -0.00004 -0.00021 -0.00790 -0.00811 0.04165 D30 -3.03880 -0.00004 -0.00363 -0.01535 -0.01897 -3.05777 D31 -3.06361 -0.00007 -0.00112 -0.01064 -0.01176 -3.07537 D32 0.13102 -0.00007 -0.00454 -0.01809 -0.02263 0.10839 D33 -0.04533 0.00004 0.00030 0.00570 0.00600 -0.03933 D34 3.11191 0.00004 -0.00012 0.00616 0.00604 3.11796 D35 3.04148 0.00004 0.00383 0.01341 0.01724 3.05872 D36 -0.08446 0.00004 0.00341 0.01387 0.01728 -0.06718 D37 -2.93215 -0.00004 -0.00000 0.00000 -0.00000 -2.93215 D38 0.24383 -0.00019 -0.00832 0.00034 -0.00798 0.23585 D39 0.26309 -0.00004 -0.00346 -0.00753 -0.01099 0.25210 D40 -2.84412 -0.00019 -0.01178 -0.00718 -0.01896 -2.86308 D41 0.01110 -0.00001 -0.00016 0.00041 0.00025 0.01135 D42 -3.12749 0.00001 -0.00028 0.00047 0.00019 -3.12730 D43 3.13807 -0.00001 0.00024 -0.00002 0.00021 3.13829 D44 -0.00052 0.00001 0.00011 0.00004 0.00016 -0.00036 D45 3.12712 0.00001 0.00039 -0.00041 -0.00003 3.12710 D46 -0.02803 0.00005 0.00105 0.00145 0.00250 -0.02553 D47 0.00090 0.00000 -0.00003 0.00004 0.00001 0.00090 D48 3.12893 0.00004 0.00063 0.00190 0.00253 3.13146 D49 0.01913 -0.00002 -0.00008 -0.00440 -0.00448 0.01465 D50 -3.13239 0.00001 -0.00016 -0.00238 -0.00254 -3.13493 D51 -3.12548 -0.00004 0.00004 -0.00447 -0.00442 -3.12990 D52 0.00619 -0.00001 -0.00004 -0.00244 -0.00248 0.00370 D53 -0.00075 -0.00001 -0.00008 0.00000 -0.00008 -0.00083 D54 3.14132 -0.00001 -0.00000 -0.00023 -0.00023 3.14109 D55 -3.13932 0.00001 -0.00020 0.00007 -0.00014 -3.13945 D56 0.00275 0.00001 -0.00012 -0.00016 -0.00029 0.00246 D57 0.00163 -0.00000 -0.00004 -0.00012 -0.00016 0.00147 D58 -3.13971 -0.00000 -0.00001 -0.00035 -0.00036 -3.14007 D59 -3.14045 -0.00000 -0.00012 0.00011 -0.00001 -3.14046 D60 0.00140 -0.00000 -0.00010 -0.00011 -0.00020 0.00119 D61 -0.00126 0.00002 0.00013 0.00020 0.00034 -0.00092 D62 -3.13865 -0.00002 -0.00012 -0.00168 -0.00180 -3.14045 D63 3.14008 0.00002 0.00010 0.00043 0.00053 3.14061 D64 0.00269 -0.00002 -0.00015 -0.00145 -0.00160 0.00109 D65 -0.00004 -0.00002 -0.00009 -0.00016 -0.00025 -0.00029 D66 -3.12780 -0.00006 -0.00077 -0.00207 -0.00284 -3.13064 D67 3.13735 0.00002 0.00016 0.00172 0.00188 3.13923 D68 0.00959 -0.00002 -0.00052 -0.00018 -0.00070 0.00889 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.070788 0.001800 NO RMS Displacement 0.011484 0.001200 NO Predicted change in Energy=-8.971839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005172 0.006759 -0.012074 2 6 0 -0.000933 0.039561 1.416823 3 6 0 1.169571 0.142705 2.116713 4 6 0 2.398503 0.229635 1.408399 5 6 0 2.434243 0.198274 0.036723 6 6 0 1.239342 0.066869 -0.744663 7 6 0 1.212921 0.022323 -2.172807 8 6 0 -0.032860 -0.029223 -2.869308 9 6 0 -1.261199 -0.085274 -2.110309 10 6 0 -1.209811 -0.074285 -0.714300 11 1 0 -2.141563 -0.123251 -0.153792 12 6 0 -2.517505 -0.155049 -2.787397 13 6 0 -2.577955 -0.168858 -4.154317 14 6 0 -1.374539 -0.114821 -4.908111 15 6 0 -0.146725 -0.047698 -4.295840 16 1 0 0.756735 0.002877 -4.885579 17 1 0 -1.426414 -0.124892 -5.993700 18 1 0 -3.535780 -0.220578 -4.664431 19 1 0 -3.423613 -0.196541 -2.187743 20 6 0 2.503650 -0.023700 -2.895713 21 8 0 2.689554 0.137346 -4.093272 22 1 0 3.379155 -0.254361 -2.261738 23 1 0 3.396695 0.297976 -0.448370 24 1 0 3.327531 0.332468 1.962618 25 1 0 1.166263 0.169555 3.202496 26 1 0 -0.956207 -0.012398 1.933510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429280 0.000000 3 C 2.435208 1.367686 0.000000 4 C 2.800906 2.406968 1.421105 0.000000 5 C 2.447408 2.803561 2.434921 1.372501 0.000000 6 C 1.445377 2.492199 2.863231 2.450679 1.433743 7 C 2.480475 3.789351 4.291428 3.778045 2.530733 8 C 2.857595 4.286803 5.131843 4.927202 3.818818 9 C 2.447175 3.747602 4.881428 5.086639 4.283274 10 C 1.396726 2.452760 3.704481 4.197398 3.730610 11 H 2.145030 2.660007 4.023622 4.814267 4.591043 12 C 3.747055 4.903721 6.142759 6.474552 5.711419 13 C 4.879367 6.141830 7.312102 7.474473 6.543831 14 C 5.085383 6.474212 7.475759 7.365650 6.249498 15 C 4.286450 5.715190 6.549025 6.252476 5.049060 16 H 4.932703 6.347888 7.015844 6.508531 5.203966 17 H 6.149561 7.548171 8.519950 8.339469 7.167643 18 H 5.844767 7.038783 8.261732 8.502804 7.610352 19 H 4.057167 4.976281 6.304027 6.856449 6.278423 20 C 3.822366 4.987475 5.189592 4.312843 2.941644 21 O 4.892318 6.132653 6.393301 5.510138 4.138327 22 H 4.072203 5.004318 4.920443 3.829601 2.525997 23 H 3.442072 3.884534 3.400565 2.109183 1.082391 24 H 3.887467 3.385611 2.171761 1.086658 2.127215 25 H 3.425233 2.137258 1.086120 2.177339 3.410384 26 H 2.165672 1.087296 2.139288 3.404174 3.890674 6 7 8 9 10 6 C 0.000000 7 C 1.429082 0.000000 8 C 2.478276 1.428195 0.000000 9 C 2.853217 2.477247 1.445004 0.000000 10 C 2.453405 2.829523 2.455871 1.396998 0.000000 11 H 3.437411 3.917930 3.439403 2.145796 1.088453 12 C 4.282046 3.784872 2.489177 1.428853 2.452411 13 C 5.123774 4.281783 2.854514 2.432858 3.703306 14 C 4.919317 3.767711 2.442160 2.800252 4.197240 15 C 3.813813 2.522065 1.431188 2.453571 3.736079 16 H 4.169434 2.750929 2.165603 3.432484 4.612247 17 H 5.890281 4.646179 3.422421 3.887105 5.284083 18 H 6.184577 5.368179 3.940752 3.422800 4.586400 19 H 4.888253 4.641720 3.462619 2.166658 2.662123 20 C 2.496736 1.480099 2.536653 3.846393 4.307077 21 O 3.649830 2.425255 2.989544 4.426076 5.164038 22 H 2.642632 2.185643 3.472992 4.645902 4.846194 23 H 2.189834 2.796165 4.210683 4.960333 4.629168 24 H 3.429351 4.655052 5.896657 6.149771 5.283825 25 H 3.949171 5.377521 6.192271 5.846658 4.587644 26 H 3.464006 4.644154 4.890800 4.055960 2.660648 11 12 13 14 15 11 H 0.000000 12 C 2.660492 0.000000 13 C 4.024514 1.368325 0.000000 14 C 4.815802 2.409443 1.421033 0.000000 15 C 4.598005 2.812032 2.438357 1.373647 0.000000 16 H 5.550301 3.892037 3.418244 2.134640 1.080088 17 H 5.883533 3.387000 2.170555 1.086874 2.127507 18 H 4.722200 2.136453 1.086425 2.177504 3.413420 19 H 2.405406 1.087354 2.140869 3.406727 3.899259 20 C 5.395001 5.024040 5.237161 4.370171 2.997569 21 O 6.239159 5.376269 5.276754 4.152638 2.849519 22 H 5.910918 5.920877 6.251105 5.442459 4.075796 23 H 5.562060 6.376053 7.046163 6.544033 5.241979 24 H 5.881994 7.547501 8.517217 8.337652 7.168213 25 H 4.721453 7.039484 8.261742 8.504028 7.615522 26 H 2.402954 4.974432 6.302078 6.855164 6.281824 16 17 18 19 20 16 H 0.000000 17 H 2.451611 0.000000 18 H 4.304012 2.495102 0.000000 19 H 4.979296 4.298749 2.479344 0.000000 20 C 2.648015 5.005313 6.296176 5.971895 0.000000 21 O 2.093232 4.541099 6.261718 6.411968 1.222557 22 H 3.718574 6.085868 7.320546 6.803416 1.105277 23 H 5.171585 7.361513 8.130392 7.055959 2.624975 24 H 7.322255 9.279664 9.556603 7.942498 4.940548 25 H 8.100151 9.559220 9.173328 7.089123 6.246126 26 H 7.030959 7.941940 7.087338 4.806945 5.940718 21 22 23 24 25 21 O 0.000000 22 H 1.995871 0.000000 23 H 3.716337 1.895703 0.000000 24 H 6.092528 4.265234 2.412227 0.000000 25 H 7.453166 5.910537 4.280203 2.496981 0.000000 26 H 7.045290 6.037717 4.971664 4.297696 2.479579 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9706224 0.4419158 0.3038501 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3921195046 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000120 -0.001848 -0.000124 Rot= 1.000000 -0.000518 -0.000086 -0.000743 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845681971 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001457 0.000005818 -0.000041395 2 6 0.000033903 0.000016736 0.000048800 3 6 -0.000044482 -0.000012168 0.000001394 4 6 0.000014553 0.000021709 -0.000069544 5 6 0.000049865 0.000004124 0.000126440 6 6 -0.000067110 -0.000278635 -0.000036090 7 6 0.000000811 0.000270649 -0.000017969 8 6 0.000004143 0.000012480 0.000047707 9 6 0.000038035 0.000022300 -0.000037667 10 6 0.000020446 -0.000020505 0.000030503 11 1 0.000009274 0.000004036 0.000007534 12 6 -0.000004665 0.000008001 -0.000032263 13 6 -0.000019906 0.000024450 0.000023138 14 6 0.000075670 -0.000031226 -0.000024129 15 6 -0.000063196 -0.000048780 -0.000043364 16 1 -0.000058349 0.000024247 -0.000013371 17 1 -0.000010641 0.000012326 0.000003869 18 1 0.000000231 -0.000002756 -0.000001335 19 1 0.000007828 -0.000005685 -0.000000266 20 6 0.000071676 0.000157804 0.000008282 21 8 -0.000043293 -0.000233515 0.000029338 22 1 0.000015125 0.000017199 -0.000053762 23 1 -0.000027388 0.000049295 0.000039130 24 1 0.000001045 -0.000006009 0.000004281 25 1 0.000003767 -0.000005946 0.000002919 26 1 -0.000005882 -0.000005950 -0.000002181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278635 RMS 0.000063538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258371 RMS 0.000042149 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 33 out of 61 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= -6.11D-06 DEPred=-8.97D-06 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 1.6864D+00 1.6144D-01 Trust test= 6.82D-01 RLast= 5.38D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00605 0.01295 0.01579 0.01673 0.01758 Eigenvalues --- 0.01860 0.01915 0.01944 0.02029 0.02058 Eigenvalues --- 0.02109 0.02145 0.02156 0.02178 0.02218 Eigenvalues --- 0.02257 0.02293 0.02414 0.02497 0.02591 Eigenvalues --- 0.02781 0.04415 0.13941 0.13978 0.14886 Eigenvalues --- 0.14993 0.15620 0.15831 0.15940 0.15988 Eigenvalues --- 0.16012 0.16081 0.19238 0.21018 0.21386 Eigenvalues --- 0.21698 0.22256 0.22286 0.22994 0.24183 Eigenvalues --- 0.24666 0.25108 0.29232 0.30702 0.32931 Eigenvalues --- 0.33502 0.35007 0.35128 0.35139 0.35184 Eigenvalues --- 0.35194 0.35230 0.35273 0.35659 0.36075 Eigenvalues --- 0.36922 0.38065 0.38959 0.39414 0.40617 Eigenvalues --- 0.40657 0.41397 0.44114 0.46097 0.48461 Eigenvalues --- 0.48911 0.49382 0.50496 0.52426 0.76194 Eigenvalues --- 0.845991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.54342892D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76618 0.23382 Iteration 1 RMS(Cart)= 0.00277488 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70095 0.00004 -0.00000 0.00009 0.00009 2.70104 R2 2.73137 -0.00000 -0.00009 -0.00001 -0.00009 2.73128 R3 2.63943 -0.00005 0.00004 -0.00010 -0.00006 2.63937 R4 2.58455 -0.00005 0.00008 -0.00013 -0.00006 2.58449 R5 2.05469 0.00000 0.00000 0.00001 0.00001 2.05470 R6 2.68550 0.00000 0.00003 0.00002 0.00006 2.68555 R7 2.05247 0.00000 -0.00000 0.00001 0.00001 2.05248 R8 2.59365 -0.00005 -0.00000 -0.00008 -0.00008 2.59357 R9 2.05349 0.00000 0.00000 0.00000 0.00001 2.05349 R10 2.70938 0.00011 -0.00009 0.00024 0.00015 2.70953 R11 2.04542 -0.00004 0.00006 -0.00007 -0.00001 2.04541 R12 2.70057 0.00010 -0.00009 0.00006 -0.00003 2.70055 R13 2.69890 0.00007 -0.00007 0.00012 0.00006 2.69895 R14 2.79698 0.00005 0.00016 -0.00010 0.00006 2.79704 R15 2.73066 -0.00003 0.00004 -0.00007 -0.00004 2.73062 R16 2.70455 0.00009 -0.00003 0.00018 0.00015 2.70470 R17 2.63994 0.00001 0.00007 0.00000 0.00007 2.64001 R18 2.70014 0.00002 -0.00001 0.00005 0.00004 2.70018 R19 2.05688 -0.00000 -0.00001 0.00000 -0.00001 2.05687 R20 2.58576 -0.00003 0.00003 -0.00007 -0.00003 2.58573 R21 2.05480 -0.00001 -0.00001 -0.00000 -0.00001 2.05479 R22 2.68536 -0.00000 -0.00005 0.00008 0.00003 2.68539 R23 2.05305 0.00000 0.00000 -0.00001 -0.00000 2.05304 R24 2.59582 -0.00005 0.00001 -0.00009 -0.00008 2.59573 R25 2.05389 -0.00000 0.00001 -0.00002 -0.00001 2.05388 R26 2.04107 -0.00004 0.00003 -0.00010 -0.00007 2.04100 R27 2.31030 -0.00007 0.00003 -0.00011 -0.00008 2.31022 R28 2.08867 -0.00002 0.00016 -0.00012 0.00004 2.08871 A1 2.09810 0.00003 -0.00010 0.00012 0.00002 2.09812 A2 2.10194 -0.00005 0.00020 -0.00015 0.00004 2.10198 A3 2.08312 0.00001 -0.00010 0.00003 -0.00007 2.08305 A4 2.11281 0.00001 -0.00006 0.00006 0.00000 2.11281 A5 2.06164 -0.00001 0.00003 -0.00007 -0.00003 2.06161 A6 2.10870 -0.00000 0.00002 0.00001 0.00003 2.10873 A7 2.08248 -0.00001 0.00008 -0.00011 -0.00003 2.08245 A8 2.10695 0.00001 0.00003 0.00000 0.00003 2.10698 A9 2.09369 0.00000 -0.00011 0.00010 -0.00001 2.09369 A10 2.11677 0.00001 -0.00006 0.00008 0.00001 2.11678 A11 2.08393 -0.00001 -0.00003 -0.00000 -0.00003 2.08390 A12 2.08244 -0.00000 0.00009 -0.00007 0.00002 2.08246 A13 2.12358 0.00003 -0.00008 0.00009 0.00001 2.12359 A14 2.05890 -0.00004 0.00023 -0.00016 0.00007 2.05897 A15 2.10047 0.00001 -0.00018 0.00007 -0.00010 2.10037 A16 2.03217 -0.00008 0.00018 -0.00026 -0.00008 2.03209 A17 2.08208 -0.00001 0.00006 0.00004 0.00009 2.08218 A18 2.16869 0.00009 -0.00025 0.00021 -0.00004 2.16866 A19 2.09973 -0.00003 0.00006 -0.00013 -0.00006 2.09967 A20 2.06342 0.00010 -0.00016 0.00013 -0.00003 2.06340 A21 2.11924 -0.00007 -0.00001 -0.00001 -0.00002 2.11922 A22 2.07914 -0.00000 -0.00013 0.00005 -0.00008 2.07906 A23 2.16031 0.00006 -0.00001 0.00023 0.00022 2.16053 A24 2.04364 -0.00006 0.00013 -0.00028 -0.00015 2.04349 A25 2.08669 0.00001 0.00003 0.00002 0.00005 2.08674 A26 2.09485 0.00002 -0.00012 0.00014 0.00002 2.09488 A27 2.10164 -0.00003 0.00009 -0.00016 -0.00007 2.10157 A28 2.13482 0.00002 0.00000 -0.00002 -0.00001 2.13481 A29 2.07375 -0.00002 -0.00002 -0.00003 -0.00005 2.07369 A30 2.07459 0.00000 0.00001 0.00005 0.00006 2.07465 A31 2.10914 0.00002 0.00002 0.00006 0.00008 2.10922 A32 2.06374 -0.00002 -0.00000 -0.00007 -0.00008 2.06366 A33 2.11031 -0.00001 -0.00001 0.00001 -0.00001 2.11030 A34 2.08531 -0.00001 0.00005 -0.00011 -0.00005 2.08526 A35 2.10422 0.00001 0.00003 -0.00001 0.00003 2.10424 A36 2.09366 0.00000 -0.00009 0.00011 0.00003 2.09368 A37 2.12043 -0.00001 -0.00002 -0.00002 -0.00004 2.12038 A38 2.08180 -0.00001 -0.00002 -0.00000 -0.00002 2.08178 A39 2.08095 0.00002 0.00004 0.00003 0.00006 2.08102 A40 2.11299 0.00004 -0.00006 0.00020 0.00014 2.11314 A41 2.06812 0.00002 -0.00010 0.00027 0.00017 2.06829 A42 2.10201 -0.00006 0.00016 -0.00047 -0.00032 2.10170 A43 2.22300 -0.00005 0.00045 -0.00063 -0.00018 2.22282 A44 2.00106 0.00008 -0.00059 0.00069 0.00010 2.00116 A45 2.05884 -0.00003 0.00010 -0.00003 0.00007 2.05892 D1 0.01276 0.00001 0.00053 0.00041 0.00094 0.01370 D2 -3.13662 0.00001 0.00041 0.00035 0.00076 -3.13585 D3 -3.12115 0.00000 0.00086 0.00035 0.00121 -3.11994 D4 0.01266 0.00001 0.00074 0.00029 0.00103 0.01370 D5 -0.03100 -0.00002 -0.00140 -0.00066 -0.00206 -0.03306 D6 3.13327 0.00000 -0.00060 -0.00050 -0.00110 3.13217 D7 3.10299 -0.00001 -0.00172 -0.00060 -0.00232 3.10066 D8 -0.01593 0.00000 -0.00092 -0.00045 -0.00137 -0.01730 D9 3.12163 0.00001 -0.00088 0.00011 -0.00077 3.12086 D10 -0.01198 0.00001 -0.00043 0.00023 -0.00019 -0.01217 D11 -0.01234 0.00000 -0.00055 0.00005 -0.00050 -0.01284 D12 3.13724 0.00000 -0.00010 0.00017 0.00007 3.13731 D13 0.00921 0.00001 0.00059 0.00010 0.00069 0.00990 D14 3.13902 0.00000 0.00012 -0.00007 0.00005 3.13906 D15 -3.12439 0.00001 0.00071 0.00016 0.00087 -3.12352 D16 0.00542 -0.00000 0.00024 -0.00002 0.00023 0.00564 D17 -0.01180 -0.00001 -0.00080 -0.00033 -0.00114 -0.01294 D18 3.11949 -0.00001 -0.00110 -0.00019 -0.00129 3.11821 D19 3.14148 -0.00001 -0.00034 -0.00016 -0.00050 3.14098 D20 -0.01040 -0.00000 -0.00063 -0.00002 -0.00065 -0.01105 D21 -0.00817 -0.00000 -0.00013 0.00004 -0.00008 -0.00825 D22 3.11046 -0.00002 -0.00149 0.00021 -0.00128 3.10918 D23 -3.13948 -0.00000 0.00017 -0.00010 0.00007 -3.13941 D24 -0.02085 -0.00002 -0.00120 0.00007 -0.00113 -0.02198 D25 0.02894 0.00002 0.00120 0.00045 0.00165 0.03059 D26 -3.13658 -0.00001 0.00037 0.00028 0.00064 -3.13594 D27 -3.08915 0.00003 0.00259 0.00027 0.00287 -3.08628 D28 0.02852 0.00001 0.00176 0.00010 0.00186 0.03038 D29 0.04165 -0.00002 0.00190 0.00030 0.00220 0.04385 D30 -3.05777 0.00007 0.00444 0.00045 0.00488 -3.05289 D31 -3.07537 0.00000 0.00275 0.00048 0.00323 -3.07214 D32 0.10839 0.00010 0.00529 0.00063 0.00592 0.11431 D33 -0.03933 0.00003 -0.00140 0.00022 -0.00118 -0.04051 D34 3.11796 0.00003 -0.00141 0.00032 -0.00109 3.11687 D35 3.05872 -0.00007 -0.00403 0.00008 -0.00395 3.05476 D36 -0.06718 -0.00006 -0.00404 0.00017 -0.00387 -0.07104 D37 -2.93215 -0.00026 0.00000 0.00000 -0.00000 -2.93215 D38 0.23585 -0.00006 0.00186 -0.00171 0.00016 0.23601 D39 0.25210 -0.00016 0.00257 0.00015 0.00272 0.25482 D40 -2.86308 0.00004 0.00443 -0.00155 0.00288 -2.86020 D41 0.01135 -0.00002 -0.00006 -0.00061 -0.00067 0.01068 D42 -3.12730 -0.00001 -0.00005 -0.00011 -0.00015 -3.12745 D43 3.13829 -0.00002 -0.00005 -0.00070 -0.00075 3.13754 D44 -0.00036 -0.00001 -0.00004 -0.00019 -0.00023 -0.00059 D45 3.12710 0.00001 0.00001 0.00025 0.00026 3.12735 D46 -0.02553 -0.00001 -0.00058 0.00017 -0.00041 -0.02594 D47 0.00090 0.00001 -0.00000 0.00034 0.00034 0.00125 D48 3.13146 -0.00001 -0.00059 0.00027 -0.00032 3.13114 D49 0.01465 0.00000 0.00105 0.00048 0.00153 0.01618 D50 -3.13493 0.00001 0.00059 0.00036 0.00095 -3.13398 D51 -3.12990 -0.00001 0.00103 -0.00002 0.00101 -3.12889 D52 0.00370 -0.00000 0.00058 -0.00015 0.00043 0.00414 D53 -0.00083 0.00000 0.00002 -0.00009 -0.00007 -0.00090 D54 3.14109 -0.00000 0.00005 -0.00014 -0.00008 3.14100 D55 -3.13945 0.00001 0.00003 0.00042 0.00046 -3.13900 D56 0.00246 0.00001 0.00007 0.00037 0.00044 0.00291 D57 0.00147 0.00001 0.00004 0.00023 0.00027 0.00173 D58 -3.14007 0.00000 0.00008 0.00001 0.00009 -3.13997 D59 -3.14046 0.00001 0.00000 0.00028 0.00028 -3.14018 D60 0.00119 0.00000 0.00005 0.00006 0.00011 0.00130 D61 -0.00092 -0.00001 -0.00008 -0.00008 -0.00016 -0.00108 D62 -3.14045 0.00000 0.00042 -0.00012 0.00030 -3.14015 D63 3.14061 -0.00000 -0.00012 0.00014 0.00002 3.14063 D64 0.00109 0.00001 0.00037 0.00009 0.00047 0.00156 D65 -0.00029 0.00000 0.00006 -0.00022 -0.00016 -0.00045 D66 -3.13064 0.00002 0.00066 -0.00014 0.00052 -3.13012 D67 3.13923 -0.00001 -0.00044 -0.00017 -0.00061 3.13862 D68 0.00889 0.00001 0.00016 -0.00010 0.00007 0.00895 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.014567 0.001800 NO RMS Displacement 0.002775 0.001200 NO Predicted change in Energy=-7.717661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004988 0.005402 -0.012071 2 6 0 -0.000699 0.037396 1.416893 3 6 0 1.169633 0.142391 2.116737 4 6 0 2.398273 0.232944 1.408312 5 6 0 2.433995 0.201928 0.036670 6 6 0 1.239365 0.067153 -0.744700 7 6 0 1.213098 0.022029 -2.172814 8 6 0 -0.032694 -0.029003 -2.869393 9 6 0 -1.260981 -0.085422 -2.110375 10 6 0 -1.209546 -0.076102 -0.714318 11 1 0 -2.141214 -0.126239 -0.153780 12 6 0 -2.517369 -0.154508 -2.787426 13 6 0 -2.578041 -0.167227 -4.154329 14 6 0 -1.374671 -0.113065 -4.908217 15 6 0 -0.146843 -0.046716 -4.295992 16 1 0 0.756354 0.004442 -4.886011 17 1 0 -1.426701 -0.121987 -5.993804 18 1 0 -3.535944 -0.218339 -4.664356 19 1 0 -3.423381 -0.196378 -2.187666 20 6 0 2.503865 -0.028634 -2.895403 21 8 0 2.690370 0.131257 -4.092981 22 1 0 3.378508 -0.262070 -2.261215 23 1 0 3.395938 0.305663 -0.448574 24 1 0 3.327026 0.338463 1.962492 25 1 0 1.166396 0.168573 3.202540 26 1 0 -0.955864 -0.016533 1.933593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429328 0.000000 3 C 2.435225 1.367656 0.000000 4 C 2.800880 2.406944 1.421134 0.000000 5 C 2.447374 2.803538 2.434920 1.372458 0.000000 6 C 1.445328 2.492214 2.863275 2.450718 1.433822 7 C 2.480488 3.789397 4.291459 3.778040 2.530765 8 C 2.857664 4.286920 5.131906 4.927168 3.818781 9 C 2.447172 3.747668 4.881420 5.086518 4.283133 10 C 1.396694 2.452805 3.704471 4.197312 3.730507 11 H 2.144964 2.659999 4.023570 4.814155 4.590915 12 C 3.747029 4.903749 6.142715 6.474402 5.711268 13 C 4.879417 6.141912 7.312127 7.474411 6.543796 14 C 5.085501 6.474370 7.475876 7.365689 6.249566 15 C 4.286586 5.715373 6.549195 6.252592 5.049209 16 H 4.933045 6.348292 7.016289 6.508964 5.204447 17 H 6.149685 7.548332 8.520077 8.339528 7.167741 18 H 5.844781 7.038817 8.261707 8.502699 7.610286 19 H 4.057011 4.976168 6.303842 6.856167 6.278151 20 C 3.822186 4.987293 5.189505 4.312950 2.941954 21 O 4.892303 6.132648 6.393228 5.509981 4.138205 22 H 4.071638 5.003718 4.920282 3.830317 2.527385 23 H 3.441945 3.884466 3.400575 2.109182 1.082384 24 H 3.887434 3.385569 2.171769 1.086661 2.127190 25 H 3.425272 2.137254 1.086124 2.177365 3.410375 26 H 2.165699 1.087303 2.139284 3.404173 3.890654 6 7 8 9 10 6 C 0.000000 7 C 1.429068 0.000000 8 C 2.478246 1.428225 0.000000 9 C 2.853082 2.477198 1.444984 0.000000 10 C 2.453286 2.829495 2.455921 1.397036 0.000000 11 H 3.437281 3.917893 3.439456 2.145866 1.088449 12 C 4.281929 3.784877 2.489193 1.428874 2.452412 13 C 5.123778 4.281934 2.854638 2.432918 3.703345 14 C 4.919405 3.767922 2.442289 2.800288 4.197312 15 C 3.813950 2.522310 1.431268 2.453512 3.736120 16 H 4.169855 2.751429 2.165748 3.432473 4.612405 17 H 5.890397 4.646423 3.422549 3.887135 5.284149 18 H 6.184560 5.368329 3.940875 3.422856 4.586410 19 H 4.888026 4.641643 3.462589 2.166624 2.662008 20 C 2.496729 1.480129 2.536692 3.846239 4.306832 21 O 3.649727 2.425141 2.989638 4.426156 5.164079 22 H 2.642751 2.185756 3.472823 4.645300 4.845381 23 H 2.189836 2.796112 4.210450 4.959982 4.628914 24 H 3.429406 4.655059 5.896598 6.149613 5.283717 25 H 3.949217 5.377554 6.192353 5.846687 4.587673 26 H 3.463999 4.644185 4.890918 4.056048 2.660702 11 12 13 14 15 11 H 0.000000 12 C 2.660523 0.000000 13 C 4.024536 1.368308 0.000000 14 C 4.815852 2.409405 1.421049 0.000000 15 C 4.598017 2.811901 2.438302 1.373603 0.000000 16 H 5.550404 3.891862 3.418044 2.134378 1.080048 17 H 5.883572 3.386957 2.170552 1.086869 2.127503 18 H 4.722187 2.136454 1.086424 2.177534 3.413379 19 H 2.405320 1.087346 2.140844 3.406692 3.899120 20 C 5.394699 5.023972 5.237353 4.370537 2.998037 21 O 6.239216 5.376494 5.277217 4.153176 2.850029 22 H 5.909912 5.920290 6.250868 5.442567 4.076124 23 H 5.561788 6.375671 7.045898 6.543888 5.241955 24 H 5.881854 7.547297 8.517103 8.337655 7.168316 25 H 4.721449 7.039475 8.261786 8.504160 7.615703 26 H 2.402960 4.974470 6.302140 6.855297 6.281971 16 17 18 19 20 16 H 0.000000 17 H 2.451310 0.000000 18 H 4.303788 2.495120 0.000000 19 H 4.979114 4.298715 2.479344 0.000000 20 C 2.649039 5.005812 6.296386 5.971705 0.000000 21 O 2.094134 4.541755 6.262243 6.412139 1.222515 22 H 3.719714 6.086203 7.320290 6.802603 1.105299 23 H 5.171942 7.361407 8.130091 7.055465 2.625742 24 H 7.322699 9.279687 9.556438 7.942157 4.940799 25 H 8.100601 9.559358 9.173318 7.088975 6.246009 26 H 7.031297 7.942067 7.087346 4.806845 5.940460 21 22 23 24 25 21 O 0.000000 22 H 1.995897 0.000000 23 H 3.716174 1.899551 0.000000 24 H 6.092374 4.266497 2.412273 0.000000 25 H 7.453088 5.910289 4.280220 2.496979 0.000000 26 H 7.045315 6.036844 4.971590 4.297674 2.479613 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9705819 0.4419039 0.3038508 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3833916611 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000052 0.000483 -0.000002 Rot= 1.000000 0.000136 0.000018 0.000210 Ang= 0.03 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) = -652.845682769 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005159 -0.000000742 -0.000017582 2 6 0.000005695 0.000005609 0.000015097 3 6 -0.000016434 -0.000000720 0.000001809 4 6 0.000014190 0.000001421 -0.000022545 5 6 0.000014301 -0.000008743 0.000023983 6 6 -0.000040472 -0.000196147 -0.000000799 7 6 -0.000009799 0.000159044 0.000010110 8 6 0.000000386 -0.000002203 0.000005858 9 6 0.000014302 -0.000001630 -0.000008818 10 6 -0.000002886 0.000001425 0.000006339 11 1 0.000001461 -0.000000422 -0.000000328 12 6 -0.000003858 0.000003666 -0.000014089 13 6 -0.000008829 0.000000555 0.000015191 14 6 0.000021215 -0.000004261 -0.000004878 15 6 -0.000011509 -0.000007316 -0.000006958 16 1 -0.000001353 0.000003653 -0.000001769 17 1 -0.000002795 0.000001426 0.000001581 18 1 -0.000000620 -0.000000377 -0.000000331 19 1 0.000001087 0.000000500 0.000000769 20 6 0.000050388 0.000291212 0.000029412 21 8 -0.000034553 -0.000243717 -0.000030163 22 1 0.000005035 -0.000008472 0.000007415 23 1 -0.000000963 0.000008505 -0.000007960 24 1 0.000000097 0.000000176 0.000002194 25 1 0.000002827 -0.000001208 -0.000000809 26 1 -0.000002072 -0.000001234 -0.000002728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291212 RMS 0.000053081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261944 RMS 0.000029508 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 33 out of 61 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= -7.98D-07 DEPred=-7.72D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.31D-02 DXMaxT set to 1.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00589 0.01293 0.01568 0.01664 0.01758 Eigenvalues --- 0.01860 0.01915 0.01949 0.02028 0.02060 Eigenvalues --- 0.02103 0.02147 0.02158 0.02178 0.02217 Eigenvalues --- 0.02246 0.02287 0.02410 0.02493 0.02583 Eigenvalues --- 0.02783 0.04670 0.13919 0.14059 0.14875 Eigenvalues --- 0.14974 0.15628 0.15812 0.15939 0.15995 Eigenvalues --- 0.16021 0.16083 0.19244 0.20882 0.21345 Eigenvalues --- 0.21692 0.22198 0.22260 0.22978 0.24179 Eigenvalues --- 0.24681 0.25154 0.29129 0.30596 0.32883 Eigenvalues --- 0.33493 0.35006 0.35127 0.35139 0.35184 Eigenvalues --- 0.35192 0.35230 0.35273 0.35666 0.36069 Eigenvalues --- 0.36886 0.38072 0.38774 0.39397 0.40292 Eigenvalues --- 0.40623 0.41374 0.44112 0.46087 0.48582 Eigenvalues --- 0.48836 0.49373 0.50394 0.52784 0.75949 Eigenvalues --- 0.843721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.35050657D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98153 0.00280 0.01566 Iteration 1 RMS(Cart)= 0.00013198 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 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 2.70104 0.00001 -0.00000 0.00003 0.00003 2.70106 R2 2.73128 -0.00001 -0.00000 -0.00004 -0.00004 2.73123 R3 2.63937 -0.00000 0.00000 -0.00001 -0.00000 2.63937 R4 2.58449 -0.00000 0.00001 -0.00001 -0.00000 2.58449 R5 2.05470 0.00000 0.00000 0.00000 0.00000 2.05471 R6 2.68555 0.00001 0.00000 0.00004 0.00004 2.68559 R7 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05248 R8 2.59357 -0.00002 0.00000 -0.00004 -0.00004 2.59353 R9 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R10 2.70953 0.00001 -0.00001 0.00004 0.00003 2.70956 R11 2.04541 0.00000 0.00000 0.00001 0.00001 2.04542 R12 2.70055 -0.00002 -0.00001 -0.00005 -0.00006 2.70049 R13 2.69895 -0.00000 -0.00001 0.00000 -0.00000 2.69895 R14 2.79704 0.00001 0.00001 0.00005 0.00006 2.79710 R15 2.73062 -0.00001 0.00000 -0.00002 -0.00001 2.73061 R16 2.70470 0.00001 -0.00000 0.00002 0.00002 2.70472 R17 2.64001 0.00001 0.00000 0.00001 0.00002 2.64003 R18 2.70018 0.00000 -0.00000 0.00001 0.00001 2.70019 R19 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R20 2.58573 -0.00001 0.00000 -0.00002 -0.00002 2.58571 R21 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R22 2.68539 0.00001 -0.00000 0.00003 0.00002 2.68542 R23 2.05304 0.00000 0.00000 0.00000 0.00000 2.05305 R24 2.59573 -0.00001 0.00000 -0.00002 -0.00002 2.59572 R25 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R26 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R27 2.31022 -0.00001 0.00000 -0.00002 -0.00002 2.31020 R28 2.08871 0.00001 0.00001 0.00003 0.00004 2.08875 A1 2.09812 -0.00000 -0.00001 -0.00002 -0.00003 2.09809 A2 2.10198 0.00001 0.00001 0.00003 0.00005 2.10203 A3 2.08305 -0.00000 -0.00001 -0.00001 -0.00001 2.08304 A4 2.11281 -0.00000 -0.00000 -0.00000 -0.00001 2.11281 A5 2.06161 -0.00000 0.00000 -0.00002 -0.00002 2.06160 A6 2.10873 0.00000 0.00000 0.00002 0.00002 2.10875 A7 2.08245 0.00000 0.00001 0.00002 0.00003 2.08248 A8 2.10698 0.00000 0.00000 0.00000 0.00001 2.10699 A9 2.09369 -0.00000 -0.00001 -0.00002 -0.00003 2.09365 A10 2.11678 -0.00000 -0.00000 -0.00002 -0.00002 2.11676 A11 2.08390 -0.00000 -0.00000 -0.00001 -0.00001 2.08389 A12 2.08246 0.00000 0.00001 0.00003 0.00003 2.08249 A13 2.12359 -0.00000 -0.00001 -0.00001 -0.00002 2.12358 A14 2.05897 0.00001 0.00001 0.00006 0.00008 2.05904 A15 2.10037 -0.00001 -0.00001 -0.00005 -0.00006 2.10031 A16 2.03209 0.00001 0.00001 0.00004 0.00005 2.03214 A17 2.08218 0.00001 0.00000 0.00003 0.00003 2.08221 A18 2.16866 -0.00002 -0.00002 -0.00007 -0.00008 2.16857 A19 2.09967 -0.00000 0.00001 0.00000 0.00001 2.09968 A20 2.06340 0.00001 -0.00001 0.00007 0.00006 2.06345 A21 2.11922 -0.00001 -0.00000 -0.00007 -0.00007 2.11915 A22 2.07906 -0.00000 -0.00001 -0.00002 -0.00002 2.07904 A23 2.16053 0.00000 -0.00000 0.00003 0.00003 2.16056 A24 2.04349 -0.00000 0.00001 -0.00002 -0.00001 2.04348 A25 2.08674 0.00000 0.00000 0.00001 0.00001 2.08675 A26 2.09488 0.00000 -0.00001 0.00001 -0.00000 2.09488 A27 2.10157 -0.00000 0.00001 -0.00002 -0.00001 2.10156 A28 2.13481 -0.00000 0.00000 -0.00001 -0.00001 2.13480 A29 2.07369 0.00000 -0.00000 0.00001 0.00001 2.07370 A30 2.07465 0.00000 -0.00000 0.00000 0.00000 2.07466 A31 2.10922 0.00000 -0.00000 0.00001 0.00001 2.10923 A32 2.06366 -0.00000 0.00000 -0.00001 -0.00001 2.06365 A33 2.11030 0.00000 -0.00000 0.00000 0.00000 2.11030 A34 2.08526 -0.00000 0.00000 -0.00001 -0.00001 2.08525 A35 2.10424 0.00000 0.00000 -0.00000 0.00000 2.10424 A36 2.09368 0.00000 -0.00001 0.00001 0.00000 2.09369 A37 2.12038 -0.00000 -0.00000 -0.00000 -0.00001 2.12038 A38 2.08178 -0.00000 -0.00000 -0.00001 -0.00001 2.08177 A39 2.08102 0.00000 0.00000 0.00002 0.00002 2.08103 A40 2.11314 0.00000 -0.00001 0.00002 0.00001 2.11314 A41 2.06829 0.00000 -0.00001 0.00002 0.00001 2.06830 A42 2.10170 -0.00000 0.00002 -0.00004 -0.00002 2.10168 A43 2.22282 -0.00000 0.00003 -0.00003 0.00000 2.22283 A44 2.00116 -0.00000 -0.00004 -0.00002 -0.00006 2.00110 A45 2.05892 0.00000 0.00001 0.00005 0.00005 2.05897 D1 0.01370 -0.00000 0.00002 -0.00002 0.00000 0.01370 D2 -3.13585 0.00000 0.00001 0.00004 0.00005 -3.13580 D3 -3.11994 -0.00001 0.00004 0.00001 0.00005 -3.11989 D4 0.01370 -0.00000 0.00003 0.00007 0.00010 0.01380 D5 -0.03306 0.00000 -0.00006 -0.00004 -0.00010 -0.03316 D6 3.13217 0.00001 -0.00002 0.00001 -0.00001 3.13216 D7 3.10066 0.00001 -0.00007 -0.00008 -0.00015 3.10051 D8 -0.01730 0.00001 -0.00004 -0.00002 -0.00006 -0.01736 D9 3.12086 0.00001 -0.00004 0.00005 0.00001 3.12087 D10 -0.01217 0.00000 -0.00003 0.00002 -0.00000 -0.01217 D11 -0.01284 0.00001 -0.00003 0.00009 0.00006 -0.01279 D12 3.13731 -0.00000 -0.00001 0.00005 0.00005 3.13736 D13 0.00990 0.00000 0.00003 0.00006 0.00009 0.00999 D14 3.13906 0.00000 0.00001 0.00005 0.00006 3.13912 D15 -3.12352 -0.00000 0.00003 0.00000 0.00004 -3.12348 D16 0.00564 -0.00000 0.00001 -0.00001 0.00001 0.00565 D17 -0.01294 0.00000 -0.00003 -0.00004 -0.00007 -0.01302 D18 3.11821 -0.00000 -0.00005 -0.00007 -0.00012 3.11809 D19 3.14098 -0.00000 -0.00001 -0.00003 -0.00004 3.14094 D20 -0.01105 -0.00000 -0.00003 -0.00006 -0.00009 -0.01114 D21 -0.00825 -0.00000 -0.00001 -0.00002 -0.00003 -0.00828 D22 3.10918 -0.00001 -0.00008 -0.00014 -0.00022 3.10896 D23 -3.13941 0.00000 0.00001 0.00001 0.00002 -3.13939 D24 -0.02198 -0.00000 -0.00006 -0.00012 -0.00018 -0.02215 D25 0.03059 -0.00000 0.00005 0.00006 0.00011 0.03071 D26 -3.13594 -0.00001 0.00001 0.00001 0.00002 -3.13591 D27 -3.08628 0.00000 0.00012 0.00019 0.00031 -3.08597 D28 0.03038 -0.00000 0.00008 0.00013 0.00021 0.03060 D29 0.04385 -0.00003 0.00009 -0.00010 -0.00002 0.04383 D30 -3.05289 0.00004 0.00021 -0.00009 0.00012 -3.05277 D31 -3.07214 -0.00003 0.00012 -0.00004 0.00008 -3.07206 D32 0.11431 0.00004 0.00025 -0.00003 0.00022 0.11453 D33 -0.04051 0.00003 -0.00007 0.00016 0.00009 -0.04042 D34 3.11687 0.00003 -0.00007 0.00016 0.00008 3.11695 D35 3.05476 -0.00004 -0.00020 0.00015 -0.00005 3.05472 D36 -0.07104 -0.00004 -0.00020 0.00015 -0.00005 -0.07110 D37 -2.93215 -0.00026 0.00000 0.00000 -0.00000 -2.93215 D38 0.23601 -0.00003 0.00012 0.00008 0.00020 0.23622 D39 0.25482 -0.00019 0.00012 0.00001 0.00014 0.25496 D40 -2.86020 0.00004 0.00024 0.00010 0.00034 -2.85985 D41 0.01068 -0.00001 0.00001 -0.00010 -0.00009 0.01058 D42 -3.12745 -0.00001 -0.00000 -0.00011 -0.00011 -3.12756 D43 3.13754 -0.00001 0.00001 -0.00010 -0.00009 3.13745 D44 -0.00059 -0.00000 0.00000 -0.00011 -0.00011 -0.00070 D45 3.12735 0.00001 -0.00000 0.00004 0.00004 3.12739 D46 -0.02594 0.00000 -0.00003 -0.00001 -0.00004 -0.02598 D47 0.00125 0.00000 -0.00001 0.00004 0.00003 0.00128 D48 3.13114 -0.00000 -0.00003 -0.00001 -0.00005 3.13109 D49 0.01618 -0.00001 0.00004 -0.00002 0.00002 0.01620 D50 -3.13398 0.00000 0.00002 0.00001 0.00003 -3.13395 D51 -3.12889 -0.00001 0.00005 -0.00001 0.00004 -3.12885 D52 0.00414 -0.00000 0.00003 0.00002 0.00005 0.00419 D53 -0.00090 0.00000 0.00000 0.00010 0.00010 -0.00079 D54 3.14100 0.00000 0.00001 0.00007 0.00007 3.14107 D55 -3.13900 0.00001 -0.00001 0.00009 0.00008 -3.13891 D56 0.00291 0.00000 -0.00000 0.00005 0.00005 0.00295 D57 0.00173 0.00000 -0.00000 -0.00002 -0.00002 0.00171 D58 -3.13997 -0.00000 0.00000 -0.00002 -0.00001 -3.13999 D59 -3.14018 0.00000 -0.00001 0.00002 0.00001 -3.14017 D60 0.00130 0.00000 0.00000 0.00002 0.00002 0.00132 D61 -0.00108 -0.00000 -0.00000 -0.00005 -0.00005 -0.00113 D62 -3.14015 0.00000 0.00002 0.00002 0.00004 -3.14011 D63 3.14063 -0.00000 -0.00001 -0.00006 -0.00006 3.14056 D64 0.00156 0.00000 0.00002 0.00001 0.00003 0.00158 D65 -0.00045 0.00000 0.00001 0.00004 0.00005 -0.00040 D66 -3.13012 0.00001 0.00003 0.00009 0.00013 -3.12999 D67 3.13862 -0.00000 -0.00002 -0.00003 -0.00004 3.13858 D68 0.00895 0.00000 0.00001 0.00003 0.00004 0.00899 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.172676D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4453 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3967 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3677 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4211 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3725 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4338 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0824 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4291 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4282 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4801 -DE/DX = 0.0 ! ! R15 R(8,9) 1.445 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4313 -DE/DX = 0.0 ! ! R17 R(9,10) 1.397 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4289 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.421 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3736 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0869 -DE/DX = 0.0 ! ! R26 R(15,16) 1.08 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2225 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2136 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.4349 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.35 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0554 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.1217 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8214 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3157 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.7211 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.9594 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2825 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3986 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.3162 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.673 -DE/DX = 0.0 ! ! A14 A(4,5,23) 117.97 -DE/DX = 0.0 ! ! A15 A(6,5,23) 120.3424 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.43 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.3 -DE/DX = 0.0 ! ! A18 A(5,6,7) 124.2549 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.3021 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.2239 -DE/DX = 0.0 ! ! A21 A(8,7,20) 121.4225 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.1214 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.7894 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.0835 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5612 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.0275 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.4109 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3156 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8138 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8688 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8496 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2391 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.9113 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.4766 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.5643 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.9591 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.489 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.2774 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2335 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0738 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.5045 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.4184 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.3585 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.6578 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.9672 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7848 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.6712 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -178.7591 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) 0.7849 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.894 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.46 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 177.6548 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) -0.9912 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) 178.812 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -0.6973 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.7358 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) 179.7549 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.5673 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.8551 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -178.9644 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.3234 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.7415 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 178.6601 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9651 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.6333 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.4729 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.1429 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.8749 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.2592 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 1.7527 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.6759 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) -176.8307 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.7407 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 2.5124 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) -174.9175 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -176.0207 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) 6.5495 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -2.3211 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) 178.5832 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) 175.0251 -DE/DX = 0.0 ! ! D36 D(20,7,8,15) -4.0706 -DE/DX = 0.0 ! ! D37 D(6,7,20,21) -168.0 -DE/DX = -0.0003 ! ! D38 D(6,7,20,22) 13.5225 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) 14.6004 -DE/DX = -0.0002 ! ! D40 D(8,7,20,22) -163.8771 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 0.6118 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) -179.1897 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 179.7676 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -0.0338 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.1841 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) -1.4863 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 0.0714 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 179.401 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.9273 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) -179.5637 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.272 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) 0.237 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.0515 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.9662 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.8513 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.1665 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.0992 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9072 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.919 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.0745 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.0618 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.9173 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9446 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.0891 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0258 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -179.3426 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.8298 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00870992 RMS(Int)= 0.00575434 Iteration 2 RMS(Cart)= 0.00019000 RMS(Int)= 0.00575100 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00575100 Iteration 1 RMS(Cart)= 0.00370599 RMS(Int)= 0.00244624 Iteration 2 RMS(Cart)= 0.00157729 RMS(Int)= 0.00272886 Iteration 3 RMS(Cart)= 0.00067119 RMS(Int)= 0.00299265 Iteration 4 RMS(Cart)= 0.00028561 RMS(Int)= 0.00312389 Iteration 5 RMS(Cart)= 0.00012154 RMS(Int)= 0.00318266 Iteration 6 RMS(Cart)= 0.00005172 RMS(Int)= 0.00320817 Iteration 7 RMS(Cart)= 0.00002201 RMS(Int)= 0.00321911 Iteration 8 RMS(Cart)= 0.00000936 RMS(Int)= 0.00322378 Iteration 9 RMS(Cart)= 0.00000398 RMS(Int)= 0.00322577 Iteration 10 RMS(Cart)= 0.00000170 RMS(Int)= 0.00322662 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00322698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005030 0.000770 -0.012331 2 6 0 -0.000656 0.041135 1.416422 3 6 0 1.169919 0.148291 2.115565 4 6 0 2.398718 0.232958 1.406566 5 6 0 2.434392 0.193413 0.035146 6 6 0 1.239486 0.055316 -0.745196 7 6 0 1.212485 -0.001492 -2.172697 8 6 0 -0.033251 -0.041929 -2.869739 9 6 0 -1.261673 -0.091115 -2.110533 10 6 0 -1.209979 -0.079873 -0.714337 11 1 0 -2.141854 -0.123691 -0.153615 12 6 0 -2.518504 -0.152749 -2.787489 13 6 0 -2.579366 -0.164340 -4.154414 14 6 0 -1.375778 -0.116255 -4.908454 15 6 0 -0.147515 -0.057526 -4.296332 16 1 0 0.755954 -0.011648 -4.886372 17 1 0 -1.428012 -0.124069 -5.994037 18 1 0 -3.537611 -0.209496 -4.664365 19 1 0 -3.424711 -0.189106 -2.187665 20 6 0 2.503125 -0.040453 -2.896313 21 8 0 2.699354 0.211573 -4.076627 22 1 0 3.379463 -0.270621 -2.263237 23 1 0 3.396460 0.292296 -0.450873 24 1 0 3.327626 0.340427 1.960115 25 1 0 1.166784 0.181072 3.201190 26 1 0 -0.955939 -0.007468 1.933437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429330 0.000000 3 C 2.435202 1.367673 0.000000 4 C 2.800926 2.407051 1.421195 0.000000 5 C 2.447478 2.803671 2.434968 1.372453 0.000000 6 C 1.445299 2.492137 2.863116 2.450603 1.433808 7 C 2.479825 3.788840 4.291088 3.777994 2.530932 8 C 2.857866 4.287090 5.131964 4.927151 3.818770 9 C 2.447457 3.747942 4.881583 5.086598 4.283199 10 C 1.396860 2.453006 3.704634 4.197474 3.730664 11 H 2.145103 2.660246 4.023803 4.814370 4.591101 12 C 3.747349 4.904082 6.142884 6.474407 5.711241 13 C 4.879685 6.142165 7.312148 7.474201 6.543560 14 C 5.085732 6.474550 7.475787 7.365341 6.249198 15 C 4.286766 5.715493 6.549077 6.252257 5.048853 16 H 4.933105 6.348264 7.015986 6.508423 5.203897 17 H 6.149900 7.548480 8.519922 8.339080 7.167288 18 H 5.845063 7.039094 8.261737 8.502469 7.610030 19 H 4.057382 4.976606 6.304145 6.856309 6.278240 20 C 3.822289 4.987511 5.189603 4.312820 2.941576 21 O 4.886373 6.123128 6.378590 5.491470 4.120341 22 H 4.073700 5.006226 4.922548 3.831828 2.528053 23 H 3.442012 3.884621 3.400710 2.109287 1.082390 24 H 3.887481 3.385652 2.171815 1.086662 2.127201 25 H 3.425255 2.137263 1.086125 2.177391 3.410398 26 H 2.165712 1.087305 2.139323 3.404280 3.890785 6 7 8 9 10 6 C 0.000000 7 C 1.428886 0.000000 8 C 2.478508 1.428062 0.000000 9 C 2.853311 2.476561 1.444933 0.000000 10 C 2.453387 2.828656 2.455990 1.397198 0.000000 11 H 3.437364 3.917042 3.439508 2.145999 1.088448 12 C 4.282142 3.784326 2.489081 1.428878 2.452653 13 C 5.123929 4.281572 2.854484 2.432926 3.703578 14 C 4.919529 3.767843 2.442184 2.800360 4.197551 15 C 3.814062 2.522412 1.431246 2.453608 3.736311 16 H 4.169847 2.751827 2.165772 3.432552 4.612529 17 H 5.890506 4.646492 3.422476 3.887204 5.284385 18 H 6.184713 5.367969 3.940723 3.422859 4.586654 19 H 4.888271 4.641014 3.462497 2.166630 2.662267 20 C 2.496650 1.480165 2.536516 3.846261 4.306939 21 O 3.640613 2.425103 2.997995 4.432480 5.164574 22 H 2.643896 2.185503 3.473725 4.647116 4.847521 23 H 2.189823 2.796558 4.210171 4.959806 4.628953 24 H 3.429333 4.655198 5.896540 6.149640 5.283863 25 H 3.949058 5.377182 6.192414 5.846870 4.587859 26 H 3.463944 4.643537 4.891118 4.056373 2.660918 11 12 13 14 15 11 H 0.000000 12 C 2.660828 0.000000 13 C 4.024856 1.368328 0.000000 14 C 4.816163 2.409491 1.421096 0.000000 15 C 4.598246 2.811985 2.438329 1.373599 0.000000 16 H 5.550570 3.891952 3.418104 2.134411 1.080050 17 H 5.883885 3.387026 2.170587 1.086867 2.127511 18 H 4.722538 2.136460 1.086426 2.177567 3.413399 19 H 2.405694 1.087347 2.140870 3.406778 3.899206 20 C 5.394919 5.024063 5.237355 4.370394 2.997705 21 O 6.240170 5.387082 5.292660 4.172063 2.867987 22 H 5.912448 5.922394 6.252639 5.443649 4.076574 23 H 5.561864 6.375315 7.045228 6.543026 5.241153 24 H 5.882046 7.547198 8.516737 8.337134 7.167851 25 H 4.721724 7.039678 8.261832 8.504079 7.615585 26 H 2.403266 4.974923 6.302544 6.855624 6.282203 16 17 18 19 20 16 H 0.000000 17 H 2.451380 0.000000 18 H 4.303850 2.495142 0.000000 19 H 4.979204 4.298780 2.479356 0.000000 20 C 2.648353 5.005670 6.296434 5.971895 0.000000 21 O 2.117149 4.563362 6.278732 6.421285 1.222769 22 H 3.718965 6.087049 7.322231 6.805082 1.105319 23 H 5.170909 7.360404 8.129370 7.055252 2.624679 24 H 7.322010 9.279029 9.556026 7.942200 4.940624 25 H 8.100282 9.559199 9.173376 7.089331 6.246152 26 H 7.031386 7.942373 7.087795 4.807422 5.940766 21 22 23 24 25 21 O 0.000000 22 H 1.995856 0.000000 23 H 3.693042 1.897848 0.000000 24 H 6.070715 4.267643 2.412451 0.000000 25 H 7.437494 5.912693 4.280350 2.496977 0.000000 26 H 7.037757 6.039622 4.971738 4.297752 2.479657 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9693048 0.4421127 0.3039230 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3002543796 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000052 -0.008736 0.001153 Rot= 0.999997 -0.001416 0.000096 -0.002010 Ang= -0.28 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) = -652.845278217 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224990 0.000141202 -0.000121854 2 6 0.000027858 0.000022733 0.000003245 3 6 0.000003842 0.000016938 -0.000031490 4 6 0.000017639 -0.000019829 -0.000006241 5 6 0.000051065 -0.000222805 0.000024269 6 6 -0.000076171 -0.001346126 -0.000058663 7 6 -0.000600723 -0.000375846 -0.000696856 8 6 -0.000034943 -0.000374262 0.000347243 9 6 -0.000032299 0.000050295 0.000123778 10 6 0.000062839 0.000109975 -0.000019345 11 1 0.000010661 -0.000056164 -0.000007744 12 6 -0.000024956 -0.000008910 -0.000072980 13 6 0.000012141 0.000078584 0.000125495 14 6 0.000254622 -0.000052161 -0.000158684 15 6 0.000124471 -0.000522669 0.000227696 16 1 0.000178853 0.000209446 -0.000166449 17 1 -0.000003024 0.000007693 0.000006515 18 1 0.000019675 0.000005935 -0.000011167 19 1 0.000000824 -0.000026951 -0.000007465 20 6 0.001928435 0.009622711 0.001661548 21 8 -0.001357120 -0.004064350 -0.000588820 22 1 -0.000362520 -0.003227114 -0.000593834 23 1 0.000024481 0.000009229 0.000030501 24 1 -0.000003571 0.000014779 -0.000002893 25 1 0.000002494 0.000001604 -0.000000521 26 1 0.000000417 0.000006062 -0.000005283 ------------------------------------------------------------------- Cartesian Forces: Max 0.009622711 RMS 0.001303355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004187103 RMS 0.000640452 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00589 0.01292 0.01568 0.01664 0.01758 Eigenvalues --- 0.01860 0.01915 0.01949 0.02028 0.02060 Eigenvalues --- 0.02104 0.02147 0.02159 0.02178 0.02218 Eigenvalues --- 0.02247 0.02287 0.02410 0.02493 0.02583 Eigenvalues --- 0.02783 0.04672 0.13918 0.14059 0.14875 Eigenvalues --- 0.14976 0.15628 0.15812 0.15939 0.15995 Eigenvalues --- 0.16021 0.16084 0.19250 0.20881 0.21345 Eigenvalues --- 0.21691 0.22199 0.22258 0.22977 0.24179 Eigenvalues --- 0.24678 0.25154 0.29126 0.30603 0.32885 Eigenvalues --- 0.33492 0.35006 0.35127 0.35139 0.35184 Eigenvalues --- 0.35192 0.35230 0.35273 0.35667 0.36069 Eigenvalues --- 0.36886 0.38073 0.38774 0.39397 0.40291 Eigenvalues --- 0.40623 0.41374 0.44110 0.46085 0.48581 Eigenvalues --- 0.48836 0.49373 0.50394 0.52780 0.75977 Eigenvalues --- 0.843721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.48543808D-04 EMin= 5.89352276D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01724044 RMS(Int)= 0.00071767 Iteration 2 RMS(Cart)= 0.00069694 RMS(Int)= 0.00013647 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00013647 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70104 -0.00001 0.00000 -0.00024 -0.00024 2.70080 R2 2.73122 0.00017 0.00000 -0.00052 -0.00052 2.73070 R3 2.63968 0.00005 0.00000 0.00032 0.00031 2.63999 R4 2.58453 0.00002 0.00000 0.00040 0.00040 2.58493 R5 2.05471 -0.00000 0.00000 -0.00001 -0.00001 2.05470 R6 2.68567 0.00001 0.00000 0.00015 0.00015 2.68582 R7 2.05248 -0.00000 0.00000 0.00004 0.00004 2.05252 R8 2.59356 -0.00003 0.00000 0.00013 0.00013 2.59369 R9 2.05349 -0.00000 0.00000 -0.00005 -0.00005 2.05345 R10 2.70950 0.00005 0.00000 -0.00063 -0.00063 2.70888 R11 2.04542 0.00001 0.00000 0.00047 0.00047 2.04589 R12 2.70020 -0.00017 0.00000 -0.00240 -0.00240 2.69781 R13 2.69865 -0.00072 0.00000 -0.00187 -0.00186 2.69679 R14 2.79711 -0.00011 0.00000 0.00077 0.00077 2.79788 R15 2.73053 -0.00024 0.00000 0.00022 0.00022 2.73075 R16 2.70466 -0.00015 0.00000 -0.00013 -0.00013 2.70453 R17 2.64032 -0.00008 0.00000 -0.00001 -0.00002 2.64030 R18 2.70019 0.00002 0.00000 0.00020 0.00020 2.70039 R19 2.05687 -0.00001 0.00000 -0.00000 -0.00000 2.05686 R20 2.58577 0.00009 0.00000 -0.00001 -0.00001 2.58576 R21 2.05479 -0.00000 0.00000 0.00003 0.00003 2.05482 R22 2.68548 0.00016 0.00000 0.00056 0.00056 2.68604 R23 2.05305 -0.00001 0.00000 -0.00001 -0.00001 2.05304 R24 2.59573 -0.00020 0.00000 -0.00049 -0.00049 2.59524 R25 2.05388 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R26 2.04100 0.00025 0.00000 0.00058 0.00058 2.04158 R27 2.31070 -0.00049 0.00000 -0.00142 -0.00142 2.30928 R28 2.08875 0.00004 0.00000 0.00157 0.00157 2.09032 A1 2.09805 -0.00011 0.00000 -0.00178 -0.00177 2.09628 A2 2.10206 0.00002 0.00000 0.00220 0.00219 2.10426 A3 2.08303 0.00009 0.00000 -0.00042 -0.00042 2.08261 A4 2.11276 0.00002 0.00000 -0.00012 -0.00012 2.11264 A5 2.06163 -0.00002 0.00000 0.00051 0.00051 2.06214 A6 2.10877 -0.00001 0.00000 -0.00040 -0.00040 2.10837 A7 2.08251 0.00006 0.00000 0.00120 0.00120 2.08370 A8 2.10697 -0.00003 0.00000 -0.00084 -0.00084 2.10613 A9 2.09364 -0.00003 0.00000 -0.00036 -0.00036 2.09327 A10 2.11678 -0.00000 0.00000 -0.00080 -0.00080 2.11597 A11 2.08388 0.00000 0.00000 0.00018 0.00018 2.08406 A12 2.08248 0.00000 0.00000 0.00060 0.00060 2.08309 A13 2.12345 -0.00004 0.00000 -0.00119 -0.00119 2.12226 A14 2.05913 -0.00002 0.00000 0.00273 0.00273 2.06186 A15 2.10036 0.00006 0.00000 -0.00159 -0.00160 2.09876 A16 2.03227 0.00008 0.00000 0.00265 0.00265 2.03492 A17 2.08152 -0.00021 0.00000 0.00074 0.00075 2.08227 A18 2.16916 0.00013 0.00000 -0.00349 -0.00350 2.16566 A19 2.10046 0.00005 0.00000 0.00041 0.00038 2.10084 A20 2.06346 0.00115 0.00000 0.00009 0.00002 2.06348 A21 2.11913 -0.00121 0.00000 -0.00082 -0.00089 2.11824 A22 2.07844 0.00039 0.00000 0.00007 0.00008 2.07852 A23 2.16092 -0.00075 0.00000 -0.00160 -0.00162 2.15930 A24 2.04370 0.00036 0.00000 0.00148 0.00147 2.04517 A25 2.08670 -0.00020 0.00000 -0.00015 -0.00015 2.08655 A26 2.09478 -0.00020 0.00000 -0.00127 -0.00126 2.09351 A27 2.10171 0.00040 0.00000 0.00142 0.00142 2.10312 A28 2.13481 -0.00010 0.00000 -0.00044 -0.00045 2.13436 A29 2.07368 0.00005 0.00000 0.00038 0.00038 2.07406 A30 2.07463 0.00005 0.00000 0.00009 0.00009 2.07472 A31 2.10921 -0.00007 0.00000 -0.00004 -0.00004 2.10917 A32 2.06367 0.00004 0.00000 0.00021 0.00021 2.06388 A33 2.11031 0.00003 0.00000 -0.00017 -0.00017 2.11014 A34 2.08530 0.00012 0.00000 0.00090 0.00090 2.08620 A35 2.10422 -0.00004 0.00000 -0.00045 -0.00045 2.10377 A36 2.09366 -0.00008 0.00000 -0.00045 -0.00045 2.09322 A37 2.12037 -0.00013 0.00000 -0.00069 -0.00069 2.11968 A38 2.08177 0.00006 0.00000 0.00017 0.00017 2.08194 A39 2.08104 0.00007 0.00000 0.00052 0.00052 2.08156 A40 2.11302 -0.00009 0.00000 -0.00038 -0.00038 2.11264 A41 2.06836 0.00008 0.00000 0.00070 0.00070 2.06906 A42 2.10176 0.00001 0.00000 -0.00036 -0.00036 2.10139 A43 2.22233 -0.00086 0.00000 -0.00198 -0.00291 2.21942 A44 2.00071 0.00066 0.00000 0.00016 -0.00078 1.99994 A45 2.05845 0.00057 0.00000 0.00617 0.00524 2.06369 D1 0.01438 -0.00003 0.00000 0.00002 0.00002 0.01440 D2 -3.13592 -0.00000 0.00000 -0.00059 -0.00059 -3.13651 D3 -3.11745 -0.00011 0.00000 -0.00043 -0.00042 -3.11787 D4 0.01544 -0.00008 0.00000 -0.00104 -0.00104 0.01441 D5 -0.03426 0.00006 0.00000 -0.00115 -0.00115 -0.03541 D6 3.12950 0.00012 0.00000 0.00342 0.00342 3.13292 D7 3.09767 0.00014 0.00000 -0.00069 -0.00070 3.09697 D8 -0.02176 0.00019 0.00000 0.00387 0.00388 -0.01788 D9 3.11572 0.00019 0.00000 0.00104 0.00103 3.11675 D10 -0.01304 -0.00001 0.00000 -0.00164 -0.00164 -0.01469 D11 -0.01619 0.00011 0.00000 0.00060 0.00060 -0.01559 D12 3.13823 -0.00008 0.00000 -0.00208 -0.00208 3.13616 D13 0.01015 -0.00002 0.00000 0.00027 0.00027 0.01042 D14 3.13882 0.00001 0.00000 -0.00056 -0.00056 3.13826 D15 -3.12251 -0.00005 0.00000 0.00090 0.00090 -3.12161 D16 0.00617 -0.00002 0.00000 0.00006 0.00006 0.00623 D17 -0.01356 0.00003 0.00000 0.00058 0.00058 -0.01298 D18 3.11795 0.00000 0.00000 -0.00149 -0.00149 3.11646 D19 3.14085 0.00001 0.00000 0.00142 0.00141 -3.14092 D20 -0.01083 -0.00002 0.00000 -0.00065 -0.00065 -0.01148 D21 -0.00821 0.00000 0.00000 -0.00176 -0.00175 -0.00996 D22 3.10987 -0.00005 0.00000 -0.00453 -0.00453 3.10535 D23 -3.13973 0.00003 0.00000 0.00032 0.00032 -3.13941 D24 -0.02165 -0.00002 0.00000 -0.00245 -0.00246 -0.02410 D25 0.03145 -0.00005 0.00000 0.00202 0.00202 0.03347 D26 -3.13355 -0.00011 0.00000 -0.00273 -0.00273 -3.13628 D27 -3.08609 0.00001 0.00000 0.00480 0.00480 -3.08129 D28 0.03210 -0.00006 0.00000 0.00004 0.00004 0.03215 D29 0.05609 -0.00045 0.00000 -0.00505 -0.00505 0.05104 D30 -3.06742 0.00015 0.00000 0.01452 0.01452 -3.05289 D31 -3.06148 -0.00038 0.00000 -0.00019 -0.00020 -3.06168 D32 0.09819 0.00021 0.00000 0.01938 0.01938 0.11757 D33 -0.05272 0.00039 0.00000 0.00187 0.00187 -0.05085 D34 3.10623 0.00040 0.00000 0.00626 0.00626 3.11249 D35 3.07020 -0.00020 0.00000 -0.01832 -0.01832 3.05188 D36 -0.05403 -0.00019 0.00000 -0.01393 -0.01393 -0.06796 D37 -2.82744 -0.00419 0.00000 0.00000 0.00001 -2.82743 D38 0.24984 0.00282 0.00000 0.08283 0.08283 0.33267 D39 0.33244 -0.00360 0.00000 0.01977 0.01978 0.35222 D40 -2.87346 0.00341 0.00000 0.10260 0.10259 -2.77087 D41 0.01510 -0.00009 0.00000 0.00256 0.00256 0.01766 D42 -3.12490 -0.00004 0.00000 0.00337 0.00337 -3.12153 D43 3.14049 -0.00012 0.00000 -0.00157 -0.00157 3.13892 D44 0.00049 -0.00007 0.00000 -0.00076 -0.00076 -0.00027 D45 3.12501 0.00005 0.00000 -0.00396 -0.00396 3.12105 D46 -0.02750 -0.00008 0.00000 -0.00782 -0.00782 -0.03532 D47 0.00046 0.00006 0.00000 0.00036 0.00036 0.00082 D48 3.13113 -0.00007 0.00000 -0.00350 -0.00350 3.12763 D49 0.01955 -0.00016 0.00000 -0.00385 -0.00385 0.01571 D50 -3.13488 0.00003 0.00000 -0.00117 -0.00117 -3.13604 D51 -3.12364 -0.00021 0.00000 -0.00467 -0.00467 -3.12830 D52 0.00512 -0.00002 0.00000 -0.00198 -0.00199 0.00313 D53 -0.00151 0.00003 0.00000 0.00048 0.00049 -0.00102 D54 3.14119 -0.00000 0.00000 -0.00043 -0.00043 3.14076 D55 -3.14149 0.00008 0.00000 0.00130 0.00131 -3.14019 D56 0.00121 0.00005 0.00000 0.00039 0.00039 0.00159 D57 0.00153 0.00003 0.00000 0.00022 0.00022 0.00174 D58 -3.13968 0.00000 0.00000 -0.00025 -0.00025 -3.13993 D59 -3.14120 0.00006 0.00000 0.00116 0.00116 -3.14004 D60 0.00078 0.00003 0.00000 0.00069 0.00069 0.00147 D61 -0.00056 -0.00004 0.00000 -0.00064 -0.00064 -0.00119 D62 -3.13995 0.00001 0.00000 -0.00046 -0.00046 -3.14040 D63 3.14065 -0.00001 0.00000 -0.00017 -0.00017 3.14048 D64 0.00126 0.00003 0.00000 0.00001 0.00001 0.00127 D65 -0.00045 -0.00001 0.00000 0.00033 0.00033 -0.00012 D66 -3.13092 0.00012 0.00000 0.00426 0.00426 -3.12666 D67 3.13894 -0.00005 0.00000 0.00015 0.00015 3.13909 D68 0.00847 0.00008 0.00000 0.00408 0.00408 0.01255 Item Value Threshold Converged? Maximum Force 0.003370 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.175309 0.001800 NO RMS Displacement 0.017262 0.001200 NO Predicted change in Energy=-2.797678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006997 0.003264 -0.010354 2 6 0 0.000244 0.040051 1.418359 3 6 0 1.172231 0.148833 2.115297 4 6 0 2.400100 0.239233 1.405238 5 6 0 2.433312 0.204262 0.033566 6 6 0 1.236887 0.063323 -0.743322 7 6 0 1.210398 0.014549 -2.169861 8 6 0 -0.033873 -0.029651 -2.867279 9 6 0 -1.262579 -0.088500 -2.109003 10 6 0 -1.211749 -0.079579 -0.712768 11 1 0 -2.143639 -0.129574 -0.152593 12 6 0 -2.517669 -0.158201 -2.788626 13 6 0 -2.575614 -0.169023 -4.155679 14 6 0 -1.371237 -0.112297 -4.908412 15 6 0 -0.144803 -0.045169 -4.294066 16 1 0 0.759251 0.011185 -4.882861 17 1 0 -1.421937 -0.119999 -5.994048 18 1 0 -3.532679 -0.220576 -4.667222 19 1 0 -3.424918 -0.202202 -2.190862 20 6 0 2.501374 -0.037758 -2.892869 21 8 0 2.698366 0.218504 -4.071363 22 1 0 3.360790 -0.363391 -2.277287 23 1 0 3.392570 0.311417 -0.456789 24 1 0 3.329197 0.349346 1.957901 25 1 0 1.170448 0.179344 3.201012 26 1 0 -0.953585 -0.011974 1.937710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429204 0.000000 3 C 2.435192 1.367886 0.000000 4 C 2.802445 2.408143 1.421273 0.000000 5 C 2.448967 2.804360 2.434544 1.372520 0.000000 6 C 1.445025 2.490520 2.860629 2.449555 1.433476 7 C 2.479042 3.786878 4.287432 3.774548 2.527173 8 C 2.857241 4.286340 5.129582 4.924522 3.815313 9 C 2.447292 3.748804 4.881531 5.086504 4.282047 10 C 1.397025 2.454576 3.705872 4.199172 3.731495 11 H 2.145487 2.663249 4.026888 4.817511 4.592884 12 C 3.748112 4.906925 6.144762 6.475407 5.710373 13 C 4.879672 6.143993 7.312491 7.473166 6.540524 14 C 5.085812 6.475508 7.474618 7.362659 6.244834 15 C 4.286202 5.714901 6.546156 6.248159 5.043540 16 H 4.932396 6.346833 7.011685 6.502660 5.197212 17 H 6.149947 7.549304 8.518419 8.335853 7.162417 18 H 5.845251 7.041574 8.262882 8.502004 7.607296 19 H 4.059435 4.981656 6.308725 6.859857 6.279503 20 C 3.821322 4.984816 5.184898 4.308214 2.937214 21 O 4.884375 6.119539 6.372497 5.484757 4.113502 22 H 4.076201 5.011370 4.934264 3.853190 2.553916 23 H 3.442575 3.885575 3.401759 2.111245 1.082638 24 H 3.888957 3.386547 2.171976 1.086638 2.127610 25 H 3.424945 2.136968 1.086145 2.177254 3.410009 26 H 2.165920 1.087300 2.139273 3.404972 3.891477 6 7 8 9 10 6 C 0.000000 7 C 1.427618 0.000000 8 C 2.476825 1.427079 0.000000 9 C 2.852273 2.475871 1.445048 0.000000 10 C 2.452993 2.828211 2.455973 1.397188 0.000000 11 H 3.437168 3.916593 3.439566 2.146042 1.088445 12 C 4.281241 3.783014 2.488364 1.428984 2.453730 13 C 5.121848 4.279142 2.853042 2.432987 3.704290 14 C 4.917431 3.765713 2.441639 2.801618 4.198802 15 C 3.811642 2.520393 1.431177 2.454750 3.737011 16 H 4.167329 2.750257 2.166399 3.433951 4.613323 17 H 5.888384 4.644534 3.422218 3.888439 5.285615 18 H 6.182746 5.365526 3.939276 3.422759 4.587407 19 H 4.888588 4.640428 3.462153 2.166873 2.664191 20 C 2.495936 1.480573 2.535389 3.845044 4.306028 21 O 3.638112 2.423089 2.996086 4.431049 5.163140 22 H 2.654449 2.185993 3.461676 4.634590 4.841114 23 H 2.188749 2.790093 4.203248 4.955820 4.627976 24 H 3.428728 4.651862 5.893745 6.149457 5.285513 25 H 3.946600 5.373550 6.190171 5.847019 4.589072 26 H 3.462913 4.642808 4.892249 4.059214 2.663879 11 12 13 14 15 11 H 0.000000 12 C 2.662590 0.000000 13 C 4.026519 1.368323 0.000000 14 C 4.818166 2.410375 1.421390 0.000000 15 C 4.599377 2.812404 2.437895 1.373342 0.000000 16 H 5.551758 3.892649 3.417981 2.134217 1.080356 17 H 5.885877 3.387745 2.170939 1.086846 2.127583 18 H 4.724361 2.136179 1.086419 2.177551 3.412875 19 H 2.408629 1.087363 2.140776 3.407457 3.899651 20 C 5.393856 5.021570 5.233329 4.366359 2.994272 21 O 6.238825 5.384640 5.288871 4.167944 2.864042 22 H 5.904890 5.904223 6.229529 5.420143 4.056827 23 H 5.562069 6.370944 7.037886 6.533785 5.231143 24 H 5.885192 7.548044 8.515360 8.333874 7.163198 25 H 4.724962 7.042152 8.262884 8.503410 7.612916 26 H 2.408199 4.980561 6.307538 6.859584 6.284128 16 17 18 19 20 16 H 0.000000 17 H 2.451434 0.000000 18 H 4.303589 2.495158 0.000000 19 H 4.979926 4.299176 2.478771 0.000000 20 C 2.645271 5.001644 6.292182 5.969991 0.000000 21 O 2.112269 4.559408 6.274852 6.419337 1.222017 22 H 3.700990 6.062015 7.297403 6.788172 1.106152 23 H 5.158936 7.350295 8.122182 7.053294 2.617373 24 H 7.315395 9.275077 9.555229 7.945723 4.936103 25 H 8.096071 9.558201 9.175426 7.094736 6.241305 26 H 7.032391 7.946308 7.093685 4.815473 5.939015 21 22 23 24 25 21 O 0.000000 22 H 1.999029 0.000000 23 H 3.681806 1.941801 0.000000 24 H 6.063587 4.294859 2.415819 0.000000 25 H 7.431253 5.924857 4.281913 2.496883 0.000000 26 H 7.035540 6.041815 4.972652 4.298044 2.478720 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9702915 0.4423012 0.3041453 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5000707414 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000320 0.003722 0.001786 Rot= 1.000000 -0.000327 0.000087 -0.000794 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845558143 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013538 0.000016798 -0.000042794 2 6 -0.000002282 0.000044562 0.000038778 3 6 -0.000048233 -0.000012662 0.000022476 4 6 0.000070765 0.000044477 -0.000103913 5 6 -0.000008313 -0.000135261 0.000035112 6 6 -0.000174349 -0.000846173 -0.000000715 7 6 -0.000250019 0.000926471 0.000144534 8 6 0.000106001 -0.000152191 -0.000042928 9 6 0.000032160 0.000032822 0.000016307 10 6 0.000019690 -0.000012419 0.000038837 11 1 0.000015818 -0.000008228 0.000005116 12 6 0.000008470 0.000015387 -0.000061399 13 6 -0.000022787 0.000035795 0.000047191 14 6 0.000080970 -0.000052287 -0.000023501 15 6 -0.000076647 -0.000111474 -0.000052813 16 1 -0.000034970 0.000056199 -0.000023433 17 1 -0.000018125 0.000020249 0.000004349 18 1 0.000002425 -0.000001095 -0.000015257 19 1 0.000016867 -0.000003993 -0.000004717 20 6 0.000331982 0.001340813 0.000124487 21 8 -0.000186607 -0.001075314 -0.000158154 22 1 0.000078134 -0.000070460 0.000173839 23 1 0.000055583 -0.000027460 -0.000130821 24 1 0.000001388 -0.000002898 0.000017183 25 1 0.000027481 -0.000014848 -0.000001523 26 1 -0.000011861 -0.000006808 -0.000006243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340813 RMS 0.000253792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183831 RMS 0.000147860 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-04 DEPred=-2.80D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.6864D+00 4.1754D-01 Trust test= 1.00D+00 RLast= 1.39D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00606 0.01276 0.01549 0.01664 0.01759 Eigenvalues --- 0.01859 0.01915 0.01952 0.02022 0.02062 Eigenvalues --- 0.02104 0.02147 0.02157 0.02178 0.02215 Eigenvalues --- 0.02239 0.02287 0.02411 0.02495 0.02583 Eigenvalues --- 0.02780 0.04703 0.13919 0.14064 0.14881 Eigenvalues --- 0.14976 0.15630 0.15810 0.15939 0.15996 Eigenvalues --- 0.16022 0.16092 0.19244 0.20881 0.21341 Eigenvalues --- 0.21692 0.22196 0.22259 0.22980 0.24181 Eigenvalues --- 0.24685 0.25144 0.29135 0.30579 0.32882 Eigenvalues --- 0.33503 0.35006 0.35127 0.35139 0.35184 Eigenvalues --- 0.35192 0.35230 0.35273 0.35667 0.36069 Eigenvalues --- 0.36886 0.38080 0.38774 0.39411 0.40288 Eigenvalues --- 0.40628 0.41374 0.44120 0.46086 0.48580 Eigenvalues --- 0.48837 0.49370 0.50393 0.52763 0.76378 Eigenvalues --- 0.843691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.76996788D-06 EMin= 6.05580067D-03 Quartic linear search produced a step of 0.00997. Iteration 1 RMS(Cart)= 0.00409745 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70080 0.00004 -0.00000 0.00009 0.00009 2.70089 R2 2.73070 -0.00013 -0.00001 -0.00012 -0.00012 2.73058 R3 2.63999 -0.00002 0.00000 -0.00012 -0.00011 2.63988 R4 2.58493 0.00007 0.00000 0.00004 0.00005 2.58498 R5 2.05470 0.00001 -0.00000 0.00002 0.00002 2.05472 R6 2.68582 0.00009 0.00000 0.00015 0.00016 2.68597 R7 2.05252 -0.00000 0.00000 0.00000 0.00000 2.05252 R8 2.59369 -0.00007 0.00000 -0.00017 -0.00017 2.59352 R9 2.05345 0.00001 -0.00000 0.00002 0.00002 2.05347 R10 2.70888 -0.00009 -0.00001 -0.00001 -0.00002 2.70886 R11 2.04589 0.00011 0.00000 0.00012 0.00013 2.04602 R12 2.69781 -0.00027 -0.00002 -0.00026 -0.00028 2.69752 R13 2.69679 -0.00003 -0.00002 -0.00011 -0.00012 2.69666 R14 2.79788 0.00012 0.00001 0.00062 0.00062 2.79850 R15 2.73075 0.00003 0.00000 0.00012 0.00012 2.73086 R16 2.70453 0.00009 -0.00000 0.00020 0.00020 2.70473 R17 2.64030 0.00011 -0.00000 0.00015 0.00015 2.64046 R18 2.70039 0.00002 0.00000 0.00002 0.00002 2.70041 R19 2.05686 -0.00001 -0.00000 -0.00002 -0.00002 2.05684 R20 2.58576 -0.00002 -0.00000 -0.00003 -0.00003 2.58573 R21 2.05482 -0.00002 0.00000 -0.00005 -0.00005 2.05477 R22 2.68604 0.00000 0.00001 -0.00006 -0.00005 2.68599 R23 2.05304 0.00001 -0.00000 0.00001 0.00001 2.05305 R24 2.59524 -0.00005 -0.00000 -0.00009 -0.00010 2.59514 R25 2.05384 -0.00000 -0.00000 -0.00000 -0.00000 2.05384 R26 2.04158 -0.00001 0.00001 -0.00005 -0.00004 2.04153 R27 2.30928 -0.00010 -0.00001 -0.00019 -0.00021 2.30907 R28 2.09032 0.00018 0.00002 0.00035 0.00036 2.09069 A1 2.09628 -0.00007 -0.00002 -0.00005 -0.00007 2.09621 A2 2.10426 0.00016 0.00002 0.00032 0.00035 2.10460 A3 2.08261 -0.00009 -0.00000 -0.00026 -0.00027 2.08234 A4 2.11264 -0.00004 -0.00000 -0.00008 -0.00008 2.11256 A5 2.06214 0.00001 0.00001 -0.00001 -0.00000 2.06214 A6 2.10837 0.00003 -0.00000 0.00010 0.00009 2.10846 A7 2.08370 0.00003 0.00001 0.00009 0.00011 2.08381 A8 2.10613 0.00001 -0.00001 0.00016 0.00016 2.10628 A9 2.09327 -0.00004 -0.00000 -0.00025 -0.00025 2.09302 A10 2.11597 -0.00004 -0.00001 -0.00006 -0.00007 2.11591 A11 2.08406 0.00001 0.00000 -0.00012 -0.00012 2.08394 A12 2.08309 0.00003 0.00001 0.00019 0.00019 2.08328 A13 2.12226 -0.00003 -0.00001 -0.00001 -0.00002 2.12224 A14 2.06186 0.00011 0.00003 0.00020 0.00023 2.06209 A15 2.09876 -0.00008 -0.00002 -0.00018 -0.00019 2.09857 A16 2.03492 0.00016 0.00003 0.00019 0.00022 2.03514 A17 2.08227 0.00014 0.00001 0.00023 0.00024 2.08250 A18 2.16566 -0.00030 -0.00003 -0.00039 -0.00043 2.16523 A19 2.10084 0.00008 0.00000 0.00041 0.00041 2.10125 A20 2.06348 -0.00025 0.00000 -0.00020 -0.00019 2.06328 A21 2.11824 0.00016 -0.00001 -0.00025 -0.00026 2.11798 A22 2.07852 -0.00013 0.00000 -0.00044 -0.00044 2.07808 A23 2.15930 0.00013 -0.00002 0.00052 0.00050 2.15981 A24 2.04517 -0.00000 0.00001 -0.00007 -0.00005 2.04512 A25 2.08655 0.00003 -0.00000 0.00021 0.00020 2.08675 A26 2.09351 -0.00004 -0.00001 -0.00015 -0.00016 2.09335 A27 2.10312 0.00001 0.00001 -0.00006 -0.00004 2.10308 A28 2.13436 -0.00002 -0.00000 0.00010 0.00010 2.13446 A29 2.07406 -0.00000 0.00000 -0.00010 -0.00010 2.07397 A30 2.07472 0.00002 0.00000 0.00001 0.00001 2.07473 A31 2.10917 0.00004 -0.00000 0.00018 0.00018 2.10934 A32 2.06388 -0.00002 0.00000 -0.00010 -0.00009 2.06379 A33 2.11014 -0.00001 -0.00000 -0.00008 -0.00008 2.11006 A34 2.08620 0.00001 0.00001 -0.00002 -0.00001 2.08619 A35 2.10377 0.00001 -0.00000 0.00014 0.00013 2.10390 A36 2.09322 -0.00002 -0.00000 -0.00012 -0.00012 2.09310 A37 2.11968 -0.00001 -0.00001 -0.00005 -0.00006 2.11962 A38 2.08194 -0.00001 0.00000 -0.00006 -0.00006 2.08188 A39 2.08156 0.00002 0.00001 0.00011 0.00012 2.08168 A40 2.11264 0.00001 -0.00000 0.00011 0.00011 2.11275 A41 2.06906 0.00003 0.00001 0.00021 0.00021 2.06928 A42 2.10139 -0.00004 -0.00000 -0.00034 -0.00035 2.10105 A43 2.21942 0.00009 -0.00003 0.00026 0.00023 2.21964 A44 1.99994 -0.00016 -0.00001 -0.00038 -0.00040 1.99954 A45 2.06369 0.00005 0.00005 0.00012 0.00017 2.06386 D1 0.01440 -0.00003 0.00000 -0.00175 -0.00175 0.01264 D2 -3.13651 0.00000 -0.00001 -0.00052 -0.00053 -3.13703 D3 -3.11787 -0.00006 -0.00000 -0.00301 -0.00301 -3.12088 D4 0.01441 -0.00003 -0.00001 -0.00177 -0.00178 0.01262 D5 -0.03541 0.00005 -0.00001 0.00307 0.00306 -0.03235 D6 3.13292 0.00005 0.00003 0.00187 0.00190 3.13482 D7 3.09697 0.00008 -0.00001 0.00432 0.00431 3.10128 D8 -0.01788 0.00008 0.00004 0.00311 0.00315 -0.01473 D9 3.11675 0.00009 0.00001 0.00199 0.00200 3.11875 D10 -0.01469 0.00001 -0.00002 0.00100 0.00098 -0.01371 D11 -0.01559 0.00005 0.00001 0.00074 0.00075 -0.01484 D12 3.13616 -0.00002 -0.00002 -0.00025 -0.00027 3.13589 D13 0.01042 -0.00000 0.00000 -0.00024 -0.00024 0.01018 D14 3.13826 0.00002 -0.00001 0.00088 0.00087 3.13913 D15 -3.12161 -0.00003 0.00001 -0.00151 -0.00150 -3.12311 D16 0.00623 -0.00001 0.00000 -0.00039 -0.00039 0.00584 D17 -0.01298 0.00001 0.00001 0.00080 0.00081 -0.01217 D18 3.11646 0.00002 -0.00001 0.00183 0.00181 3.11827 D19 -3.14092 -0.00001 0.00001 -0.00032 -0.00030 -3.14122 D20 -0.01148 -0.00001 -0.00001 0.00071 0.00071 -0.01078 D21 -0.00996 0.00002 -0.00002 0.00068 0.00067 -0.00930 D22 3.10535 0.00000 -0.00005 0.00144 0.00140 3.10674 D23 -3.13941 0.00001 0.00000 -0.00034 -0.00034 -3.13975 D24 -0.02410 -0.00000 -0.00002 0.00042 0.00039 -0.02371 D25 0.03347 -0.00004 0.00002 -0.00257 -0.00255 0.03092 D26 -3.13628 -0.00003 -0.00003 -0.00129 -0.00132 -3.13760 D27 -3.08129 -0.00003 0.00005 -0.00335 -0.00330 -3.08460 D28 0.03215 -0.00002 0.00000 -0.00207 -0.00207 0.03007 D29 0.05104 -0.00021 -0.00005 -0.00586 -0.00591 0.04513 D30 -3.05289 0.00013 0.00014 -0.00490 -0.00476 -3.05765 D31 -3.06168 -0.00022 -0.00000 -0.00716 -0.00717 -3.06885 D32 0.11757 0.00012 0.00019 -0.00621 -0.00602 0.11155 D33 -0.05085 0.00021 0.00002 0.00479 0.00481 -0.04604 D34 3.11249 0.00017 0.00006 0.00400 0.00406 3.11655 D35 3.05188 -0.00015 -0.00018 0.00381 0.00362 3.05550 D36 -0.06796 -0.00019 -0.00014 0.00301 0.00287 -0.06509 D37 -2.82743 -0.00118 0.00000 0.00000 -0.00000 -2.82743 D38 0.33267 -0.00016 0.00083 -0.00063 0.00019 0.33286 D39 0.35222 -0.00084 0.00020 0.00095 0.00114 0.35336 D40 -2.77087 0.00018 0.00102 0.00031 0.00134 -2.76953 D41 0.01766 -0.00008 0.00003 -0.00095 -0.00092 0.01674 D42 -3.12153 -0.00006 0.00003 -0.00097 -0.00094 -3.12246 D43 3.13892 -0.00004 -0.00002 -0.00020 -0.00022 3.13870 D44 -0.00027 -0.00002 -0.00001 -0.00022 -0.00023 -0.00050 D45 3.12105 0.00005 -0.00004 0.00052 0.00048 3.12153 D46 -0.03532 0.00000 -0.00008 -0.00100 -0.00108 -0.03640 D47 0.00082 0.00001 0.00000 -0.00026 -0.00025 0.00057 D48 3.12763 -0.00003 -0.00003 -0.00177 -0.00181 3.12582 D49 0.01571 -0.00006 -0.00004 -0.00183 -0.00187 0.01383 D50 -3.13604 0.00002 -0.00001 -0.00084 -0.00085 -3.13690 D51 -3.12830 -0.00008 -0.00005 -0.00181 -0.00186 -3.13016 D52 0.00313 -0.00000 -0.00002 -0.00082 -0.00084 0.00229 D53 -0.00102 0.00001 0.00000 0.00031 0.00032 -0.00070 D54 3.14076 0.00000 -0.00000 0.00004 0.00003 3.14079 D55 -3.14019 0.00003 0.00001 0.00029 0.00031 -3.13988 D56 0.00159 0.00002 0.00000 0.00002 0.00002 0.00161 D57 0.00174 0.00001 0.00000 0.00007 0.00007 0.00182 D58 -3.13993 -0.00000 -0.00000 -0.00010 -0.00011 -3.14004 D59 -3.14004 0.00002 0.00001 0.00035 0.00036 -3.13968 D60 0.00147 0.00001 0.00001 0.00018 0.00019 0.00166 D61 -0.00119 -0.00002 -0.00001 -0.00056 -0.00057 -0.00176 D62 -3.14040 0.00001 -0.00000 0.00050 0.00049 -3.13991 D63 3.14048 -0.00001 -0.00000 -0.00039 -0.00039 3.14009 D64 0.00127 0.00002 0.00000 0.00067 0.00067 0.00194 D65 -0.00012 0.00001 0.00000 0.00066 0.00066 0.00054 D66 -3.12666 0.00005 0.00004 0.00220 0.00224 -3.12442 D67 3.13909 -0.00002 0.00000 -0.00040 -0.00040 3.13869 D68 0.01255 0.00002 0.00004 0.00114 0.00118 0.01373 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.018839 0.001800 NO RMS Displacement 0.004098 0.001200 NO Predicted change in Energy=-2.415138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007549 0.006571 -0.010157 2 6 0 -0.000091 0.043468 1.418599 3 6 0 1.172383 0.148291 2.115374 4 6 0 2.400625 0.234116 1.405227 5 6 0 2.433512 0.199557 0.033626 6 6 0 1.236347 0.064477 -0.743148 7 6 0 1.209903 0.018025 -2.169615 8 6 0 -0.033929 -0.029068 -2.867491 9 6 0 -1.262670 -0.087155 -2.109094 10 6 0 -1.212141 -0.075807 -0.712783 11 1 0 -2.144159 -0.124443 -0.152724 12 6 0 -2.517623 -0.158573 -2.788814 13 6 0 -2.575550 -0.172147 -4.155830 14 6 0 -1.371189 -0.116671 -4.908633 15 6 0 -0.144902 -0.047386 -4.294346 16 1 0 0.758841 0.010046 -4.883471 17 1 0 -1.421948 -0.126097 -5.994250 18 1 0 -3.532526 -0.225097 -4.667409 19 1 0 -3.424880 -0.201914 -2.191059 20 6 0 2.501384 -0.030356 -2.892671 21 8 0 2.698260 0.228199 -4.070571 22 1 0 3.361246 -0.355468 -2.277094 23 1 0 3.393230 0.301765 -0.457033 24 1 0 3.330220 0.339377 1.958020 25 1 0 1.171086 0.178114 3.201111 26 1 0 -0.953996 -0.006406 1.938047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429251 0.000000 3 C 2.435202 1.367910 0.000000 4 C 2.802568 2.408311 1.421356 0.000000 5 C 2.449069 2.804449 2.434492 1.372430 0.000000 6 C 1.444959 2.490455 2.860466 2.449456 1.433467 7 C 2.479028 3.786820 4.287133 3.774124 2.526746 8 C 2.857678 4.286837 5.129872 4.924676 3.815366 9 C 2.447376 3.749104 4.881706 5.086590 4.281964 10 C 1.396965 2.454808 3.706029 4.199297 3.731453 11 H 2.145365 2.663509 4.027171 4.817763 4.592905 12 C 3.748157 4.907251 6.145029 6.475596 5.710356 13 C 4.879875 6.144407 7.312844 7.473468 6.540673 14 C 5.086233 6.476065 7.475068 7.363046 6.245132 15 C 4.286730 5.715502 6.546605 6.248526 5.043862 16 H 4.933209 6.347690 7.012415 6.503336 5.197911 17 H 6.150406 7.549884 8.518911 8.336311 7.162815 18 H 5.845437 7.041997 8.263276 8.502356 7.607475 19 H 4.059304 4.981870 6.308949 6.860022 6.279424 20 C 3.821649 4.984965 5.184465 4.307206 2.936100 21 O 4.884413 6.119331 6.371861 5.483884 4.112827 22 H 4.076623 5.011574 4.933424 3.850959 2.551111 23 H 3.442693 3.885786 3.401910 2.111363 1.082706 24 H 3.889111 3.386666 2.171988 1.086649 2.127657 25 H 3.425033 2.137086 1.086147 2.177178 3.409859 26 H 2.165970 1.087313 2.139361 3.405177 3.891587 6 7 8 9 10 6 C 0.000000 7 C 1.427468 0.000000 8 C 2.476931 1.427013 0.000000 9 C 2.851997 2.475549 1.445111 0.000000 10 C 2.452692 2.827978 2.456244 1.397270 0.000000 11 H 3.436875 3.916360 3.439785 2.146111 1.088434 12 C 4.280981 3.782729 2.488312 1.428995 2.453780 13 C 5.121811 4.279120 2.853091 2.433106 3.704421 14 C 4.917654 3.765952 2.441761 2.801797 4.199061 15 C 3.812003 2.520765 1.431281 2.454855 3.737298 16 H 4.168123 2.751097 2.166608 3.434112 4.613759 17 H 5.888712 4.644916 3.422373 3.888615 5.285871 18 H 6.182704 5.365511 3.939329 3.422901 4.587541 19 H 4.888195 4.640048 3.462078 2.166804 2.664098 20 C 2.495949 1.480903 2.535438 3.845169 4.306303 21 O 3.638096 2.423430 2.996405 4.431231 5.163177 22 H 2.654155 2.186167 3.461548 4.634740 4.841605 23 H 2.188678 2.789330 4.202996 4.955600 4.627895 24 H 3.428729 4.651493 5.893963 6.149633 5.285699 25 H 3.946435 5.373252 6.190551 5.847377 4.589425 26 H 3.462865 4.642838 4.892875 4.059698 2.664274 11 12 13 14 15 11 H 0.000000 12 C 2.662632 0.000000 13 C 4.026565 1.368310 0.000000 14 C 4.818320 2.410331 1.421364 0.000000 15 C 4.599564 2.812257 2.437786 1.373291 0.000000 16 H 5.552068 3.892459 3.417721 2.133944 1.080333 17 H 5.886001 3.387680 2.170876 1.086844 2.127608 18 H 4.724412 2.136252 1.086425 2.177458 3.412734 19 H 2.408538 1.087338 2.140694 3.407362 3.899480 20 C 5.394185 5.021719 5.233635 4.366735 2.994631 21 O 6.238822 5.384972 5.289671 4.169136 2.865239 22 H 5.905573 5.904382 6.229671 5.420144 4.056759 23 H 5.562098 6.370816 7.037899 6.533874 5.231181 24 H 5.885507 7.548355 8.515805 8.334395 7.163668 25 H 4.725527 7.042666 8.263447 8.504000 7.613446 26 H 2.408681 4.981094 6.308109 6.860264 6.284825 16 17 18 19 20 16 H 0.000000 17 H 2.451165 0.000000 18 H 4.303232 2.494964 0.000000 19 H 4.979712 4.299039 2.478796 0.000000 20 C 2.646011 5.002149 6.292511 5.970117 0.000000 21 O 2.114176 4.560941 6.275698 6.419533 1.221908 22 H 3.701258 6.062079 7.297581 6.788408 1.106343 23 H 5.159308 7.350495 8.122250 7.053167 2.614962 24 H 7.316177 9.275687 9.555743 7.946020 4.934863 25 H 8.096830 9.558820 9.176064 7.095268 6.240780 26 H 7.033291 7.946989 7.094271 4.815912 5.939365 21 22 23 24 25 21 O 0.000000 22 H 1.999195 0.000000 23 H 3.680496 1.935355 0.000000 24 H 6.062643 4.291848 2.416168 0.000000 25 H 7.430487 5.923870 4.281966 2.496626 0.000000 26 H 7.035446 6.042397 4.972902 4.298194 2.478983 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9703020 0.4422765 0.3041235 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4870520293 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000142 -0.000050 0.000087 Rot= 1.000000 -0.000186 0.000002 -0.000349 Ang= -0.05 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) = -652.845560210 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009715 -0.000012934 -0.000042824 2 6 0.000020779 -0.000001034 0.000036487 3 6 -0.000042102 -0.000002024 -0.000002882 4 6 0.000034200 -0.000010208 -0.000042345 5 6 0.000037380 0.000012805 0.000046302 6 6 -0.000079840 -0.000846895 0.000007556 7 6 -0.000074714 0.000700564 -0.000120527 8 6 -0.000003012 0.000015722 0.000023019 9 6 0.000031841 -0.000011670 -0.000018652 10 6 -0.000014536 0.000011466 0.000002430 11 1 -0.000001029 0.000000103 -0.000003611 12 6 -0.000013413 0.000003158 -0.000028677 13 6 -0.000021578 -0.000011060 0.000040396 14 6 0.000055111 0.000009124 -0.000021255 15 6 -0.000005322 0.000022674 0.000015506 16 1 0.000018787 -0.000016340 -0.000011461 17 1 -0.000002806 -0.000001656 0.000004219 18 1 -0.000001666 -0.000001008 0.000003020 19 1 -0.000002451 0.000004230 0.000004601 20 6 0.000300515 0.001131813 0.000342938 21 8 -0.000253414 -0.001019561 -0.000222973 22 1 0.000014209 -0.000004871 0.000002587 23 1 -0.000006022 0.000021999 -0.000007677 24 1 -0.000001066 0.000001568 0.000002708 25 1 0.000001836 0.000002233 -0.000002792 26 1 -0.000001400 0.000001801 -0.000006095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131813 RMS 0.000223644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130908 RMS 0.000127589 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 34 out of 61 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= -2.07D-06 DEPred=-2.42D-06 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 1.6864D+00 5.4677D-02 Trust test= 8.56D-01 RLast= 1.82D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00657 0.01355 0.01527 0.01669 0.01759 Eigenvalues --- 0.01859 0.01915 0.01956 0.02033 0.02063 Eigenvalues --- 0.02105 0.02143 0.02153 0.02180 0.02214 Eigenvalues --- 0.02248 0.02288 0.02444 0.02495 0.02588 Eigenvalues --- 0.02780 0.04683 0.13837 0.13993 0.14838 Eigenvalues --- 0.14943 0.15604 0.15793 0.15941 0.15993 Eigenvalues --- 0.16012 0.16099 0.18945 0.20907 0.21236 Eigenvalues --- 0.21688 0.22171 0.22267 0.23008 0.24236 Eigenvalues --- 0.24639 0.25041 0.29225 0.30432 0.32862 Eigenvalues --- 0.33559 0.35006 0.35128 0.35140 0.35183 Eigenvalues --- 0.35193 0.35230 0.35273 0.35663 0.36069 Eigenvalues --- 0.36822 0.38093 0.38721 0.39388 0.40243 Eigenvalues --- 0.40691 0.41399 0.44222 0.46045 0.48415 Eigenvalues --- 0.48783 0.49308 0.50376 0.51872 0.79664 Eigenvalues --- 0.842981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.90555138D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82506 0.17494 Iteration 1 RMS(Cart)= 0.00078994 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70089 0.00002 -0.00002 0.00007 0.00005 2.70094 R2 2.73058 -0.00001 0.00002 -0.00011 -0.00009 2.73048 R3 2.63988 0.00001 0.00002 0.00000 0.00002 2.63991 R4 2.58498 -0.00001 -0.00001 -0.00001 -0.00002 2.58496 R5 2.05472 -0.00000 -0.00000 0.00000 -0.00000 2.05472 R6 2.68597 0.00003 -0.00003 0.00013 0.00010 2.68608 R7 2.05252 -0.00000 -0.00000 -0.00000 -0.00001 2.05252 R8 2.59352 -0.00003 0.00003 -0.00011 -0.00008 2.59344 R9 2.05347 0.00000 -0.00000 0.00001 0.00000 2.05347 R10 2.70886 0.00003 0.00000 0.00007 0.00007 2.70893 R11 2.04602 0.00000 -0.00002 0.00005 0.00002 2.04604 R12 2.69752 -0.00004 0.00005 -0.00025 -0.00020 2.69733 R13 2.69666 -0.00006 0.00002 -0.00008 -0.00006 2.69661 R14 2.79850 -0.00001 -0.00011 0.00020 0.00009 2.79859 R15 2.73086 -0.00004 -0.00002 -0.00003 -0.00005 2.73082 R16 2.70473 -0.00001 -0.00003 0.00002 -0.00001 2.70472 R17 2.64046 -0.00000 -0.00003 0.00005 0.00003 2.64049 R18 2.70041 0.00001 -0.00000 0.00003 0.00002 2.70043 R19 2.05684 -0.00000 0.00000 -0.00001 -0.00000 2.05684 R20 2.58573 -0.00002 0.00000 -0.00006 -0.00005 2.58568 R21 2.05477 0.00000 0.00001 0.00000 0.00001 2.05478 R22 2.68599 0.00004 0.00001 0.00008 0.00009 2.68608 R23 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R24 2.59514 -0.00002 0.00002 -0.00006 -0.00004 2.59511 R25 2.05384 -0.00000 0.00000 -0.00001 -0.00001 2.05382 R26 2.04153 0.00002 0.00001 0.00002 0.00003 2.04156 R27 2.30907 -0.00004 0.00004 -0.00011 -0.00007 2.30900 R28 2.09069 0.00001 -0.00006 0.00015 0.00009 2.09077 A1 2.09621 -0.00002 0.00001 -0.00014 -0.00013 2.09608 A2 2.10460 0.00001 -0.00006 0.00021 0.00015 2.10475 A3 2.08234 0.00001 0.00005 -0.00006 -0.00002 2.08233 A4 2.11256 0.00000 0.00001 -0.00002 -0.00001 2.11255 A5 2.06214 -0.00001 0.00000 -0.00002 -0.00002 2.06211 A6 2.10846 0.00001 -0.00002 0.00005 0.00003 2.10849 A7 2.08381 0.00001 -0.00002 0.00011 0.00010 2.08390 A8 2.10628 -0.00000 -0.00003 -0.00001 -0.00004 2.10625 A9 2.09302 -0.00001 0.00004 -0.00010 -0.00006 2.09296 A10 2.11591 -0.00001 0.00001 -0.00009 -0.00008 2.11583 A11 2.08394 0.00000 0.00002 -0.00003 -0.00001 2.08394 A12 2.08328 0.00001 -0.00003 0.00011 0.00008 2.08336 A13 2.12224 -0.00001 0.00000 -0.00008 -0.00008 2.12216 A14 2.06209 0.00001 -0.00004 0.00027 0.00022 2.06232 A15 2.09857 -0.00000 0.00003 -0.00019 -0.00016 2.09841 A16 2.03514 0.00002 -0.00004 0.00022 0.00018 2.03532 A17 2.08250 -0.00001 -0.00004 0.00008 0.00004 2.08255 A18 2.16523 -0.00001 0.00007 -0.00030 -0.00023 2.16501 A19 2.10125 0.00000 -0.00007 0.00009 0.00002 2.10127 A20 2.06328 0.00011 0.00003 0.00016 0.00019 2.06347 A21 2.11798 -0.00012 0.00004 -0.00026 -0.00022 2.11777 A22 2.07808 0.00003 0.00008 -0.00010 -0.00002 2.07806 A23 2.15981 -0.00006 -0.00009 0.00007 -0.00001 2.15979 A24 2.04512 0.00002 0.00001 0.00002 0.00003 2.04515 A25 2.08675 -0.00001 -0.00004 0.00004 0.00000 2.08675 A26 2.09335 -0.00000 0.00003 -0.00003 -0.00000 2.09335 A27 2.10308 0.00002 0.00001 -0.00001 0.00000 2.10308 A28 2.13446 -0.00002 -0.00002 -0.00003 -0.00005 2.13440 A29 2.07397 0.00001 0.00002 0.00004 0.00006 2.07402 A30 2.07473 0.00000 -0.00000 -0.00001 -0.00001 2.07472 A31 2.10934 -0.00001 -0.00003 0.00002 -0.00001 2.10933 A32 2.06379 0.00000 0.00002 -0.00002 -0.00001 2.06378 A33 2.11006 0.00001 0.00001 0.00000 0.00002 2.11008 A34 2.08619 0.00000 0.00000 0.00001 0.00001 2.08620 A35 2.10390 -0.00000 -0.00002 -0.00001 -0.00004 2.10387 A36 2.09310 0.00000 0.00002 0.00000 0.00003 2.09312 A37 2.11962 -0.00001 0.00001 -0.00003 -0.00002 2.11960 A38 2.08188 0.00000 0.00001 -0.00003 -0.00002 2.08187 A39 2.08168 0.00001 -0.00002 0.00006 0.00004 2.08172 A40 2.11275 -0.00001 -0.00002 0.00001 -0.00001 2.11274 A41 2.06928 0.00000 -0.00004 0.00008 0.00005 2.06932 A42 2.10105 0.00000 0.00006 -0.00009 -0.00003 2.10101 A43 2.21964 -0.00011 -0.00004 -0.00022 -0.00026 2.21939 A44 1.99954 0.00005 0.00007 -0.00003 0.00004 1.99958 A45 2.06386 0.00004 -0.00003 0.00024 0.00021 2.06407 D1 0.01264 -0.00001 0.00031 -0.00008 0.00023 0.01287 D2 -3.13703 0.00000 0.00009 0.00001 0.00011 -3.13693 D3 -3.12088 -0.00002 0.00053 0.00005 0.00058 -3.12031 D4 0.01262 -0.00001 0.00031 0.00014 0.00046 0.01308 D5 -0.03235 0.00000 -0.00054 -0.00012 -0.00066 -0.03301 D6 3.13482 0.00003 -0.00033 -0.00001 -0.00035 3.13447 D7 3.10128 0.00002 -0.00075 -0.00025 -0.00100 3.10028 D8 -0.01473 0.00004 -0.00055 -0.00014 -0.00069 -0.01542 D9 3.11875 0.00005 -0.00035 0.00016 -0.00019 3.11856 D10 -0.01371 0.00001 -0.00017 0.00002 -0.00015 -0.01386 D11 -0.01484 0.00004 -0.00013 0.00029 0.00015 -0.01469 D12 3.13589 -0.00001 0.00005 0.00015 0.00019 3.13608 D13 0.01018 0.00000 0.00004 0.00019 0.00023 0.01041 D14 3.13913 0.00000 -0.00015 0.00011 -0.00005 3.13909 D15 -3.12311 -0.00000 0.00026 0.00009 0.00035 -3.12276 D16 0.00584 -0.00000 0.00007 0.00001 0.00008 0.00592 D17 -0.01217 0.00000 -0.00014 -0.00009 -0.00023 -0.01241 D18 3.11827 -0.00001 -0.00032 -0.00023 -0.00055 3.11773 D19 -3.14122 0.00000 0.00005 -0.00002 0.00004 -3.14119 D20 -0.01078 -0.00000 -0.00012 -0.00015 -0.00027 -0.01105 D21 -0.00930 -0.00001 -0.00012 -0.00011 -0.00023 -0.00953 D22 3.10674 -0.00002 -0.00024 -0.00042 -0.00066 3.10608 D23 -3.13975 0.00000 0.00006 0.00002 0.00008 -3.13967 D24 -0.02371 -0.00001 -0.00007 -0.00028 -0.00035 -0.02406 D25 0.03092 0.00000 0.00045 0.00022 0.00066 0.03158 D26 -3.13760 -0.00002 0.00023 0.00011 0.00034 -3.13725 D27 -3.08460 0.00002 0.00058 0.00052 0.00110 -3.08350 D28 0.03007 -0.00001 0.00036 0.00042 0.00078 0.03085 D29 0.04513 -0.00012 0.00103 -0.00022 0.00081 0.04594 D30 -3.05765 0.00017 0.00083 0.00019 0.00103 -3.05663 D31 -3.06885 -0.00010 0.00125 -0.00012 0.00114 -3.06771 D32 0.11155 0.00019 0.00105 0.00030 0.00135 0.11290 D33 -0.04604 0.00013 -0.00084 0.00045 -0.00039 -0.04643 D34 3.11655 0.00011 -0.00071 0.00037 -0.00034 3.11622 D35 3.05550 -0.00017 -0.00063 0.00003 -0.00060 3.05490 D36 -0.06509 -0.00018 -0.00050 -0.00004 -0.00055 -0.06563 D37 -2.82743 -0.00113 0.00000 0.00000 -0.00000 -2.82743 D38 0.33286 -0.00014 -0.00003 0.00033 0.00030 0.33316 D39 0.35336 -0.00084 -0.00020 0.00041 0.00021 0.35357 D40 -2.76953 0.00015 -0.00023 0.00075 0.00051 -2.76902 D41 0.01674 -0.00005 0.00016 -0.00032 -0.00015 0.01658 D42 -3.12246 -0.00003 0.00016 -0.00034 -0.00017 -3.12263 D43 3.13870 -0.00003 0.00004 -0.00024 -0.00021 3.13850 D44 -0.00050 -0.00002 0.00004 -0.00026 -0.00022 -0.00072 D45 3.12153 0.00002 -0.00008 0.00016 0.00008 3.12161 D46 -0.03640 0.00002 0.00019 0.00020 0.00039 -0.03602 D47 0.00057 0.00001 0.00004 0.00009 0.00013 0.00070 D48 3.12582 0.00001 0.00032 0.00012 0.00044 3.12626 D49 0.01383 -0.00004 0.00033 -0.00006 0.00027 0.01410 D50 -3.13690 0.00001 0.00015 0.00008 0.00023 -3.13667 D51 -3.13016 -0.00006 0.00033 -0.00004 0.00029 -3.12988 D52 0.00229 -0.00001 0.00015 0.00010 0.00025 0.00254 D53 -0.00070 0.00001 -0.00006 0.00026 0.00021 -0.00050 D54 3.14079 0.00000 -0.00001 0.00019 0.00018 3.14098 D55 -3.13988 0.00003 -0.00005 0.00024 0.00019 -3.13969 D56 0.00161 0.00002 -0.00000 0.00017 0.00017 0.00178 D57 0.00182 -0.00000 -0.00001 -0.00008 -0.00009 0.00172 D58 -3.14004 -0.00001 0.00002 -0.00005 -0.00003 -3.14007 D59 -3.13968 0.00001 -0.00006 -0.00000 -0.00007 -3.13975 D60 0.00166 0.00000 -0.00003 0.00002 -0.00001 0.00165 D61 -0.00176 -0.00001 0.00010 -0.00010 -0.00000 -0.00176 D62 -3.13991 -0.00000 -0.00009 0.00002 -0.00007 -3.13998 D63 3.14009 -0.00000 0.00007 -0.00013 -0.00006 3.14003 D64 0.00194 0.00000 -0.00012 -0.00001 -0.00012 0.00182 D65 0.00054 0.00000 -0.00012 0.00009 -0.00002 0.00052 D66 -3.12442 0.00000 -0.00039 0.00006 -0.00034 -3.12475 D67 3.13869 -0.00000 0.00007 -0.00003 0.00004 3.13873 D68 0.01373 -0.00000 -0.00021 -0.00006 -0.00027 0.01346 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004678 0.001800 NO RMS Displacement 0.000790 0.001200 YES Predicted change in Energy=-1.458235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007643 0.005958 -0.010067 2 6 0 -0.000004 0.042670 1.418719 3 6 0 1.172508 0.148058 2.115327 4 6 0 2.400686 0.234959 1.405092 5 6 0 2.433414 0.200600 0.033523 6 6 0 1.236189 0.064383 -0.743029 7 6 0 1.209847 0.017697 -2.169385 8 6 0 -0.033904 -0.029148 -2.867358 9 6 0 -1.262680 -0.087232 -2.109065 10 6 0 -1.212233 -0.076309 -0.712734 11 1 0 -2.144284 -0.125160 -0.152753 12 6 0 -2.517615 -0.158194 -2.788891 13 6 0 -2.575430 -0.171572 -4.155886 14 6 0 -1.370964 -0.116234 -4.908621 15 6 0 -0.144738 -0.047279 -4.294221 16 1 0 0.759081 0.009739 -4.883295 17 1 0 -1.421661 -0.125567 -5.994235 18 1 0 -3.532397 -0.224207 -4.667517 19 1 0 -3.424929 -0.201371 -2.191198 20 6 0 2.501269 -0.031477 -2.892590 21 8 0 2.697846 0.226828 -4.070557 22 1 0 3.361033 -0.357226 -2.277129 23 1 0 3.392811 0.304241 -0.457492 24 1 0 3.330198 0.341179 1.957842 25 1 0 1.171313 0.177777 3.201064 26 1 0 -0.953826 -0.007693 1.938270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429278 0.000000 3 C 2.435210 1.367901 0.000000 4 C 2.802707 2.408416 1.421410 0.000000 5 C 2.449193 2.804502 2.434452 1.372390 0.000000 6 C 1.444910 2.490341 2.860289 2.449402 1.433505 7 C 2.478926 3.786668 4.286858 3.773882 2.526535 8 C 2.857628 4.286813 5.129716 4.924511 3.815175 9 C 2.447365 3.749198 4.881700 5.086586 4.281898 10 C 1.396978 2.454944 3.706111 4.199436 3.731531 11 H 2.145410 2.663762 4.027399 4.818020 4.593054 12 C 3.748169 4.907412 6.145092 6.475627 5.710293 13 C 4.879843 6.144505 7.312819 7.473385 6.540504 14 C 5.086198 6.476111 7.474955 7.362856 6.244875 15 C 4.286678 5.715481 6.546419 6.248280 5.043578 16 H 4.933177 6.347651 7.012187 6.503030 5.197588 17 H 6.150367 7.549921 8.518778 8.336088 7.162532 18 H 5.845401 7.042109 8.263274 8.502287 7.607309 19 H 4.059330 4.982085 6.309095 6.860136 6.279423 20 C 3.821647 4.984902 5.184311 4.307108 2.936087 21 O 4.884264 6.119187 6.371658 5.483712 4.112673 22 H 4.076697 5.011565 4.933420 3.851195 2.551619 23 H 3.442710 3.885844 3.401991 2.111477 1.082719 24 H 3.889245 3.386740 2.172033 1.086650 2.127672 25 H 3.425029 2.137052 1.086144 2.177187 3.409800 26 H 2.165979 1.087312 2.139370 3.405276 3.891638 6 7 8 9 10 6 C 0.000000 7 C 1.427364 0.000000 8 C 2.476825 1.426982 0.000000 9 C 2.851910 2.475487 1.445085 0.000000 10 C 2.452649 2.827922 2.456234 1.397285 0.000000 11 H 3.436852 3.916300 3.439768 2.146118 1.088432 12 C 4.280904 3.782684 2.488298 1.429007 2.453804 13 C 5.121691 4.279057 2.853058 2.433085 3.704413 14 C 4.917523 3.765891 2.441735 2.801800 4.199079 15 C 3.811876 2.520724 1.431276 2.454852 3.737303 16 H 4.168024 2.751101 2.166643 3.434134 4.613791 17 H 5.888584 4.644872 3.422357 3.888610 5.285881 18 H 6.182581 5.365451 3.939299 3.422872 4.587520 19 H 4.888133 4.640001 3.462065 2.166816 2.664117 20 C 2.496043 1.480951 2.535300 3.845040 4.306261 21 O 3.638031 2.423289 2.995942 4.430784 5.162905 22 H 2.654464 2.186271 3.461446 4.634638 4.841592 23 H 2.188625 2.788910 4.202497 4.955254 4.627786 24 H 3.428730 4.651294 5.893801 6.149618 5.285826 25 H 3.946256 5.372973 6.190405 5.847395 4.589518 26 H 3.462763 4.642732 4.892931 4.059882 2.664452 11 12 13 14 15 11 H 0.000000 12 C 2.662648 0.000000 13 C 4.026552 1.368283 0.000000 14 C 4.818339 2.410358 1.421412 0.000000 15 C 4.599566 2.812270 2.437796 1.373271 0.000000 16 H 5.552095 3.892488 3.417742 2.133917 1.080347 17 H 5.886009 3.387685 2.170905 1.086837 2.127606 18 H 4.724380 2.136206 1.086427 2.177518 3.412754 19 H 2.408551 1.087345 2.140685 3.407405 3.899500 20 C 5.394131 5.021554 5.233394 4.366434 2.994356 21 O 6.238534 5.384416 5.288993 4.168363 2.864514 22 H 5.905536 5.904237 6.229430 5.419836 4.056496 23 H 5.562075 6.370432 7.037359 6.533215 5.230517 24 H 5.885749 7.548362 8.515693 8.334175 7.163405 25 H 4.725785 7.042772 8.263465 8.503918 7.613274 26 H 2.409017 4.981379 6.308343 6.860445 6.284913 16 17 18 19 20 16 H 0.000000 17 H 2.451149 0.000000 18 H 4.303264 2.495019 0.000000 19 H 4.979748 4.299060 2.478755 0.000000 20 C 2.645718 5.001843 6.292268 5.969977 0.000000 21 O 2.113405 4.560160 6.275008 6.419011 1.221871 22 H 3.700935 6.061741 7.297331 6.788295 1.106390 23 H 5.158584 7.349789 8.121704 7.052869 2.614815 24 H 7.315849 9.275427 9.555640 7.946108 4.934845 25 H 8.096606 9.558717 9.176113 7.095470 6.240609 26 H 7.033357 7.947163 7.094528 4.816261 5.939315 21 22 23 24 25 21 O 0.000000 22 H 1.999329 0.000000 23 H 3.680109 1.936395 0.000000 24 H 6.062552 4.292284 2.416428 0.000000 25 H 7.430288 5.923825 4.282065 2.496615 0.000000 26 H 7.035318 6.042332 4.972950 4.298251 2.478965 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704057 0.4422843 0.3041393 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5029007342 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000040 -0.000014 0.000052 Rot= 1.000000 0.000022 0.000000 0.000048 Ang= 0.01 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) = -652.845560356 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007179 0.000002539 -0.000013298 2 6 0.000008079 -0.000004253 0.000011765 3 6 -0.000015065 -0.000002240 -0.000000378 4 6 0.000008479 0.000002249 -0.000010812 5 6 0.000006283 0.000001142 0.000010981 6 6 -0.000029799 -0.000828176 0.000025734 7 6 -0.000058953 0.000708743 -0.000179552 8 6 -0.000009790 -0.000000285 0.000013461 9 6 0.000012808 0.000004025 -0.000003906 10 6 -0.000002979 -0.000001508 0.000002355 11 1 0.000000572 0.000000487 0.000000385 12 6 -0.000006745 -0.000004693 -0.000003192 13 6 -0.000005881 0.000002439 0.000005710 14 6 0.000010149 0.000001481 -0.000001128 15 6 -0.000003957 -0.000002213 -0.000006038 16 1 -0.000000604 -0.000000817 -0.000000382 17 1 -0.000001989 -0.000001382 -0.000000217 18 1 0.000000960 -0.000000896 -0.000001486 19 1 0.000001042 0.000000064 0.000001432 20 6 0.000257404 0.001125202 0.000403442 21 8 -0.000180879 -0.001010129 -0.000251237 22 1 0.000005562 0.000006238 -0.000007238 23 1 -0.000001847 0.000000148 0.000001850 24 1 -0.000001979 -0.000000655 0.000002357 25 1 0.000001695 0.000000710 0.000000310 26 1 0.000000257 0.000001780 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125202 RMS 0.000221844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119801 RMS 0.000124442 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 34 out of 61 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= -1.46D-07 DEPred=-1.46D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.77D-03 DXMaxT set to 1.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00652 0.01355 0.01517 0.01665 0.01759 Eigenvalues --- 0.01859 0.01915 0.01959 0.02031 0.02063 Eigenvalues --- 0.02106 0.02150 0.02153 0.02180 0.02215 Eigenvalues --- 0.02250 0.02289 0.02442 0.02500 0.02586 Eigenvalues --- 0.02780 0.04819 0.13933 0.14041 0.14653 Eigenvalues --- 0.14914 0.15670 0.15773 0.15928 0.15999 Eigenvalues --- 0.16006 0.16118 0.19158 0.20766 0.21241 Eigenvalues --- 0.21708 0.22162 0.22260 0.22981 0.24150 Eigenvalues --- 0.24664 0.25082 0.29063 0.30312 0.32767 Eigenvalues --- 0.33541 0.35005 0.35127 0.35141 0.35184 Eigenvalues --- 0.35193 0.35232 0.35272 0.35653 0.36069 Eigenvalues --- 0.36545 0.38100 0.38513 0.39369 0.39900 Eigenvalues --- 0.40676 0.41354 0.44187 0.46031 0.48518 Eigenvalues --- 0.48763 0.49412 0.50259 0.52473 0.78990 Eigenvalues --- 0.842911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.94077603D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07018 -0.05611 -0.01407 Iteration 1 RMS(Cart)= 0.00008288 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70094 0.00001 0.00000 0.00002 0.00002 2.70096 R2 2.73048 -0.00001 -0.00001 -0.00001 -0.00002 2.73047 R3 2.63991 -0.00001 0.00000 -0.00001 -0.00001 2.63990 R4 2.58496 -0.00001 -0.00000 -0.00002 -0.00002 2.58494 R5 2.05472 -0.00000 0.00000 -0.00000 -0.00000 2.05472 R6 2.68608 0.00000 0.00001 0.00001 0.00002 2.68609 R7 2.05252 0.00000 -0.00000 0.00000 0.00000 2.05252 R8 2.59344 -0.00000 -0.00001 -0.00000 -0.00001 2.59343 R9 2.05347 -0.00000 0.00000 -0.00000 -0.00000 2.05347 R10 2.70893 0.00001 0.00000 0.00003 0.00003 2.70896 R11 2.04604 -0.00000 0.00000 -0.00001 -0.00001 2.04604 R12 2.69733 0.00001 -0.00002 0.00002 0.00001 2.69733 R13 2.69661 0.00001 -0.00001 0.00002 0.00002 2.69662 R14 2.79859 -0.00000 0.00002 -0.00004 -0.00002 2.79857 R15 2.73082 -0.00001 -0.00000 -0.00002 -0.00002 2.73079 R16 2.70472 0.00001 0.00000 0.00001 0.00001 2.70473 R17 2.64049 -0.00001 0.00000 -0.00000 -0.00000 2.64048 R18 2.70043 0.00001 0.00000 0.00001 0.00001 2.70044 R19 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R20 2.58568 -0.00000 -0.00000 -0.00000 -0.00001 2.58567 R21 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R22 2.68608 0.00000 0.00001 0.00001 0.00002 2.68610 R23 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 R24 2.59511 -0.00000 -0.00000 -0.00000 -0.00001 2.59510 R25 2.05382 0.00000 -0.00000 0.00000 0.00000 2.05382 R26 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R27 2.30900 -0.00000 -0.00001 0.00001 0.00000 2.30901 R28 2.09077 -0.00000 0.00001 -0.00002 -0.00001 2.09077 A1 2.09608 0.00000 -0.00001 0.00002 0.00001 2.09609 A2 2.10475 -0.00001 0.00002 -0.00003 -0.00002 2.10473 A3 2.08233 0.00000 -0.00000 0.00001 0.00001 2.08234 A4 2.11255 0.00000 -0.00000 0.00001 0.00000 2.11255 A5 2.06211 -0.00000 -0.00000 -0.00001 -0.00001 2.06210 A6 2.10849 -0.00000 0.00000 0.00000 0.00001 2.10850 A7 2.08390 -0.00000 0.00001 -0.00001 -0.00001 2.08390 A8 2.10625 0.00000 -0.00000 0.00001 0.00001 2.10626 A9 2.09296 -0.00000 -0.00001 -0.00000 -0.00001 2.09295 A10 2.11583 0.00000 -0.00001 0.00001 0.00000 2.11583 A11 2.08394 -0.00000 -0.00000 -0.00002 -0.00002 2.08391 A12 2.08336 0.00000 0.00001 0.00001 0.00002 2.08338 A13 2.12216 0.00000 -0.00001 0.00001 0.00001 2.12217 A14 2.06232 -0.00000 0.00002 -0.00002 -0.00000 2.06231 A15 2.09841 -0.00000 -0.00001 0.00001 -0.00000 2.09841 A16 2.03532 -0.00001 0.00002 -0.00003 -0.00001 2.03530 A17 2.08255 0.00001 0.00001 0.00000 0.00001 2.08256 A18 2.16501 -0.00000 -0.00002 0.00003 0.00001 2.16501 A19 2.10127 -0.00002 0.00001 -0.00003 -0.00002 2.10125 A20 2.06347 0.00000 0.00001 -0.00001 -0.00000 2.06347 A21 2.11777 0.00000 -0.00002 0.00004 0.00002 2.11778 A22 2.07806 0.00001 -0.00001 0.00002 0.00001 2.07807 A23 2.15979 -0.00001 0.00001 -0.00001 0.00000 2.15979 A24 2.04515 -0.00000 0.00000 -0.00002 -0.00001 2.04514 A25 2.08675 0.00000 0.00000 0.00000 0.00000 2.08676 A26 2.09335 0.00000 -0.00000 0.00002 0.00002 2.09337 A27 2.10308 -0.00001 -0.00000 -0.00002 -0.00002 2.10306 A28 2.13440 -0.00000 -0.00000 -0.00001 -0.00001 2.13439 A29 2.07402 0.00000 0.00000 0.00000 0.00000 2.07403 A30 2.07472 0.00000 -0.00000 0.00001 0.00001 2.07473 A31 2.10933 -0.00000 0.00000 -0.00001 -0.00001 2.10933 A32 2.06378 -0.00000 -0.00000 -0.00001 -0.00001 2.06377 A33 2.11008 0.00000 0.00000 0.00001 0.00001 2.11009 A34 2.08620 -0.00000 0.00000 -0.00001 -0.00001 2.08619 A35 2.10387 0.00000 -0.00000 0.00002 0.00001 2.10388 A36 2.09312 -0.00000 0.00000 -0.00001 -0.00001 2.09311 A37 2.11960 0.00000 -0.00000 0.00001 0.00000 2.11960 A38 2.08187 -0.00000 -0.00000 -0.00001 -0.00001 2.08185 A39 2.08172 0.00000 0.00000 0.00001 0.00001 2.08173 A40 2.11274 0.00000 0.00000 0.00000 0.00001 2.11274 A41 2.06932 -0.00000 0.00001 0.00000 0.00001 2.06933 A42 2.10101 -0.00000 -0.00001 -0.00001 -0.00001 2.10100 A43 2.21939 -0.00001 -0.00001 -0.00004 -0.00005 2.21933 A44 1.99958 0.00001 -0.00000 0.00010 0.00010 1.99968 A45 2.06407 -0.00001 0.00002 -0.00006 -0.00004 2.06403 D1 0.01287 -0.00001 -0.00001 0.00004 0.00003 0.01290 D2 -3.13693 0.00000 0.00000 -0.00003 -0.00003 -3.13695 D3 -3.12031 -0.00003 -0.00000 -0.00001 -0.00001 -3.12031 D4 0.01308 -0.00002 0.00001 -0.00007 -0.00006 0.01302 D5 -0.03301 0.00001 -0.00000 -0.00004 -0.00004 -0.03305 D6 3.13447 0.00003 0.00000 -0.00003 -0.00003 3.13445 D7 3.10028 0.00003 -0.00001 0.00000 -0.00001 3.10027 D8 -0.01542 0.00005 -0.00000 0.00001 0.00001 -0.01542 D9 3.11856 0.00006 0.00001 0.00007 0.00008 3.11864 D10 -0.01386 0.00001 0.00000 0.00004 0.00004 -0.01382 D11 -0.01469 0.00004 0.00002 0.00003 0.00005 -0.01464 D12 3.13608 -0.00001 0.00001 -0.00000 0.00001 3.13609 D13 0.01041 -0.00000 0.00001 -0.00001 -0.00000 0.01041 D14 3.13909 0.00000 0.00001 -0.00004 -0.00003 3.13906 D15 -3.12276 -0.00001 0.00000 0.00005 0.00006 -3.12270 D16 0.00592 -0.00001 0.00000 0.00003 0.00003 0.00595 D17 -0.01241 0.00001 -0.00001 -0.00001 -0.00001 -0.01242 D18 3.11773 0.00000 -0.00001 0.00001 0.00000 3.11773 D19 -3.14119 0.00000 -0.00000 0.00002 0.00002 -3.14117 D20 -0.01105 -0.00000 -0.00001 0.00004 0.00003 -0.01102 D21 -0.00953 -0.00000 -0.00001 0.00000 -0.00000 -0.00953 D22 3.10608 -0.00001 -0.00003 0.00003 0.00001 3.10609 D23 -3.13967 0.00000 0.00000 -0.00002 -0.00002 -3.13968 D24 -0.02406 -0.00001 -0.00002 0.00001 -0.00001 -0.02406 D25 0.03158 -0.00001 0.00001 0.00002 0.00003 0.03161 D26 -3.13725 -0.00003 0.00001 0.00001 0.00002 -3.13724 D27 -3.08350 0.00000 0.00003 -0.00001 0.00002 -3.08348 D28 0.03085 -0.00002 0.00003 -0.00002 0.00001 0.03086 D29 0.04594 -0.00013 -0.00003 -0.00006 -0.00009 0.04586 D30 -3.05663 0.00016 0.00001 0.00009 0.00009 -3.05653 D31 -3.06771 -0.00011 -0.00002 -0.00005 -0.00007 -3.06779 D32 0.11290 0.00018 0.00001 0.00009 0.00010 0.11301 D33 -0.04643 0.00013 0.00004 0.00007 0.00011 -0.04632 D34 3.11622 0.00012 0.00003 0.00013 0.00016 3.11638 D35 3.05490 -0.00017 0.00001 -0.00008 -0.00007 3.05483 D36 -0.06563 -0.00018 0.00000 -0.00002 -0.00002 -0.06566 D37 -2.82743 -0.00112 -0.00000 0.00000 -0.00000 -2.82743 D38 0.33316 -0.00015 0.00002 -0.00016 -0.00014 0.33302 D39 0.35357 -0.00082 0.00003 0.00015 0.00018 0.35375 D40 -2.76902 0.00014 0.00005 -0.00001 0.00004 -2.76898 D41 0.01658 -0.00005 -0.00002 -0.00004 -0.00006 0.01652 D42 -3.12263 -0.00003 -0.00003 0.00006 0.00003 -3.12260 D43 3.13850 -0.00003 -0.00002 -0.00009 -0.00011 3.13839 D44 -0.00072 -0.00001 -0.00002 0.00000 -0.00001 -0.00074 D45 3.12161 0.00002 0.00001 -0.00004 -0.00003 3.12158 D46 -0.03602 0.00002 0.00001 0.00000 0.00002 -0.03600 D47 0.00070 0.00001 0.00001 0.00002 0.00002 0.00073 D48 3.12626 0.00000 0.00001 0.00006 0.00006 3.12633 D49 0.01410 -0.00004 -0.00001 -0.00001 -0.00002 0.01409 D50 -3.13667 0.00001 0.00000 0.00002 0.00002 -3.13664 D51 -3.12988 -0.00006 -0.00001 -0.00011 -0.00011 -3.12999 D52 0.00254 -0.00001 0.00001 -0.00008 -0.00007 0.00247 D53 -0.00050 0.00001 0.00002 -0.00003 -0.00001 -0.00051 D54 3.14098 -0.00000 0.00001 -0.00002 -0.00001 3.14097 D55 -3.13969 0.00003 0.00002 0.00006 0.00008 -3.13961 D56 0.00178 0.00002 0.00001 0.00007 0.00008 0.00186 D57 0.00172 0.00000 -0.00001 0.00004 0.00003 0.00176 D58 -3.14007 -0.00000 -0.00000 -0.00002 -0.00002 -3.14009 D59 -3.13975 0.00001 0.00000 0.00003 0.00003 -3.13971 D60 0.00165 0.00001 0.00000 -0.00003 -0.00002 0.00162 D61 -0.00176 -0.00001 -0.00001 -0.00002 -0.00003 -0.00179 D62 -3.13998 -0.00000 0.00000 -0.00008 -0.00008 -3.14005 D63 3.14003 -0.00000 -0.00001 0.00004 0.00003 3.14006 D64 0.00182 0.00000 0.00000 -0.00002 -0.00002 0.00179 D65 0.00052 0.00000 0.00001 -0.00001 -0.00000 0.00051 D66 -3.12475 0.00001 0.00001 -0.00005 -0.00005 -3.12480 D67 3.13873 -0.00000 -0.00000 0.00005 0.00005 3.13878 D68 0.01346 0.00001 -0.00000 0.00001 0.00001 0.01347 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-5.841022D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4449 -DE/DX = 0.0 ! ! R3 R(1,10) 1.397 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3679 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4214 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3724 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4335 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0827 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4274 -DE/DX = 0.0 ! ! R13 R(7,8) 1.427 -DE/DX = 0.0 ! ! R14 R(7,20) 1.481 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4313 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3973 -DE/DX = 0.0 ! ! R18 R(9,12) 1.429 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4214 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3733 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0868 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0803 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2219 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1064 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0964 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.5932 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.3086 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0402 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.1504 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8077 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3989 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.679 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.9179 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2281 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4007 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.368 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5911 -DE/DX = 0.0 ! ! A14 A(4,5,23) 118.162 -DE/DX = 0.0 ! ! A15 A(6,5,23) 120.2301 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.615 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.3211 -DE/DX = 0.0 ! ! A18 A(5,6,7) 124.0458 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.3937 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.2283 -DE/DX = 0.0 ! ! A21 A(8,7,20) 121.3391 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.064 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.747 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.1786 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5622 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9401 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.4976 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2924 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8328 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8728 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8557 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2459 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8984 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.5304 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.5426 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.927 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.444 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.2822 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2735 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.051 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.5634 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.3792 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.1616 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.5674 -DE/DX = 0.0 ! ! A45 A(21,20,22) 118.2625 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7375 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.7328 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -178.7804 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) 0.7493 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.8912 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.5922 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 177.6328 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) -0.8837 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) 178.6802 -DE/DX = 0.0001 ! ! D10 D(2,1,10,11) -0.7942 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.8415 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) 179.6842 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.5964 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.8566 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -178.9208 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.3394 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.7108 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 178.6327 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.9767 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.6332 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.5459 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 177.9654 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.8896 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.3783 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 1.8095 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7514 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) -176.6714 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.7677 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 2.6323 -DE/DX = -0.0001 ! ! D30 D(1,6,7,20) -175.1317 -DE/DX = 0.0002 ! ! D31 D(5,6,7,8) -175.7671 -DE/DX = -0.0001 ! ! D32 D(5,6,7,20) 6.4689 -DE/DX = 0.0002 ! ! D33 D(6,7,8,9) -2.6604 -DE/DX = 0.0001 ! ! D34 D(6,7,8,15) 178.546 -DE/DX = 0.0001 ! ! D35 D(20,7,8,9) 175.033 -DE/DX = -0.0002 ! ! D36 D(20,7,8,15) -3.7606 -DE/DX = -0.0002 ! ! D37 D(6,7,20,21) -162.0 -DE/DX = -0.0011 ! ! D38 D(6,7,20,22) 19.0886 -DE/DX = -0.0002 ! ! D39 D(8,7,20,21) 20.2582 -DE/DX = -0.0008 ! ! D40 D(8,7,20,22) -158.6533 -DE/DX = 0.0001 ! ! D41 D(7,8,9,10) 0.9502 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) -178.9138 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 179.8226 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -0.0414 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 178.8549 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) -2.0637 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 0.0403 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 179.1217 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.8081 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) -179.7177 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.3286 -DE/DX = -0.0001 ! ! D52 D(12,9,10,11) 0.1455 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.0284 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.9647 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.8912 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.102 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.0988 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9128 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.8941 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.0943 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.101 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.9074 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9105 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.1041 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0296 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -179.0352 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.836 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.7713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00872580 RMS(Int)= 0.00575518 Iteration 2 RMS(Cart)= 0.00018970 RMS(Int)= 0.00575183 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00575183 Iteration 1 RMS(Cart)= 0.00371409 RMS(Int)= 0.00244748 Iteration 2 RMS(Cart)= 0.00158136 RMS(Int)= 0.00273027 Iteration 3 RMS(Cart)= 0.00067320 RMS(Int)= 0.00299433 Iteration 4 RMS(Cart)= 0.00028658 RMS(Int)= 0.00312577 Iteration 5 RMS(Cart)= 0.00012200 RMS(Int)= 0.00318466 Iteration 6 RMS(Cart)= 0.00005194 RMS(Int)= 0.00321023 Iteration 7 RMS(Cart)= 0.00002211 RMS(Int)= 0.00322120 Iteration 8 RMS(Cart)= 0.00000941 RMS(Int)= 0.00322588 Iteration 9 RMS(Cart)= 0.00000401 RMS(Int)= 0.00322788 Iteration 10 RMS(Cart)= 0.00000171 RMS(Int)= 0.00322873 Iteration 11 RMS(Cart)= 0.00000073 RMS(Int)= 0.00322909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007636 0.001481 -0.010676 2 6 0 0.000191 0.046409 1.417874 3 6 0 1.172967 0.153904 2.113722 4 6 0 2.401227 0.234910 1.402840 5 6 0 2.433815 0.192135 0.031497 6 6 0 1.236280 0.052781 -0.743998 7 6 0 1.209083 -0.005468 -2.169779 8 6 0 -0.034741 -0.041801 -2.867967 9 6 0 -1.263575 -0.092792 -2.109362 10 6 0 -1.212698 -0.079978 -0.712923 11 1 0 -2.144872 -0.122610 -0.152638 12 6 0 -2.519039 -0.156565 -2.788934 13 6 0 -2.577202 -0.168800 -4.155953 14 6 0 -1.372604 -0.119333 -4.908968 15 6 0 -0.145857 -0.057843 -4.294811 16 1 0 0.758204 -0.006112 -4.884001 17 1 0 -1.423622 -0.127655 -5.994575 18 1 0 -3.534559 -0.215685 -4.667415 19 1 0 -3.426474 -0.194403 -2.191062 20 6 0 2.500294 -0.042808 -2.894052 21 8 0 2.709733 0.305439 -4.046649 22 1 0 3.362424 -0.364989 -2.280028 23 1 0 3.393369 0.290680 -0.460256 24 1 0 3.330945 0.342930 1.954895 25 1 0 1.171943 0.190187 3.199261 26 1 0 -0.953709 0.001400 1.937775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429278 0.000000 3 C 2.435184 1.367905 0.000000 4 C 2.802703 2.408472 1.421456 0.000000 5 C 2.449247 2.804604 2.434514 1.372397 0.000000 6 C 1.444894 2.490310 2.860209 2.449324 1.433493 7 C 2.478342 3.786207 4.286616 3.773937 2.526782 8 C 2.857747 4.286891 5.129725 4.924460 3.815152 9 C 2.447602 3.749384 4.881807 5.086623 4.281957 10 C 1.397126 2.455070 3.706214 4.199532 3.731657 11 H 2.145537 2.663901 4.027518 4.818128 4.593185 12 C 3.748445 4.907642 6.145188 6.475589 5.710270 13 C 4.880060 6.144658 7.312778 7.473147 6.540283 14 C 5.086354 6.476184 7.474808 7.362487 6.244520 15 C 4.286774 5.715502 6.546253 6.247926 5.043227 16 H 4.933139 6.347517 7.011830 6.502460 5.197027 17 H 6.150507 7.549963 8.518569 8.335627 7.162097 18 H 5.845645 7.042293 8.263245 8.502035 7.607075 19 H 4.059669 4.982414 6.309306 6.860215 6.279504 20 C 3.821718 4.985095 5.184427 4.306997 2.935720 21 O 4.874994 6.104894 6.350967 5.458671 4.089040 22 H 4.079407 5.014812 4.936396 3.853219 2.552616 23 H 3.442759 3.885961 3.402095 2.111536 1.082717 24 H 3.889239 3.386774 2.172056 1.086650 2.127685 25 H 3.425013 2.137058 1.086146 2.177215 3.409847 26 H 2.165990 1.087312 2.139384 3.405331 3.891734 6 7 8 9 10 6 C 0.000000 7 C 1.427229 0.000000 8 C 2.477031 1.426844 0.000000 9 C 2.852137 2.474938 1.445031 0.000000 10 C 2.452770 2.827190 2.456268 1.397424 0.000000 11 H 3.436955 3.915558 3.439796 2.146240 1.088433 12 C 4.281123 3.782206 2.488204 1.429012 2.454020 13 C 5.121834 4.278729 2.852919 2.433090 3.704621 14 C 4.917608 3.765797 2.441634 2.801853 4.199275 15 C 3.811930 2.520787 1.431254 2.454934 3.737453 16 H 4.167931 2.751417 2.166663 3.434199 4.613870 17 H 5.888650 4.644904 3.422286 3.888664 5.286077 18 H 6.182733 5.365121 3.939160 3.422880 4.587751 19 H 4.888391 4.639455 3.461986 2.166825 2.664356 20 C 2.495917 1.480943 2.535169 3.845120 4.306392 21 O 3.625246 2.423068 3.006993 4.438339 5.162145 22 H 2.656014 2.185930 3.462781 4.637143 4.844460 23 H 2.188639 2.789494 4.202327 4.955172 4.627859 24 H 3.428678 4.651517 5.893713 6.149607 5.285906 25 H 3.946177 5.372732 6.190409 5.847505 4.589629 26 H 3.462743 4.642167 4.893007 4.060075 2.664563 11 12 13 14 15 11 H 0.000000 12 C 2.662933 0.000000 13 C 4.026857 1.368310 0.000000 14 C 4.818618 2.410444 1.421455 0.000000 15 C 4.599766 2.812366 2.437833 1.373272 0.000000 16 H 5.552227 3.892591 3.417814 2.133960 1.080346 17 H 5.886294 3.387758 2.170937 1.086837 2.127617 18 H 4.724734 2.136227 1.086428 2.177540 3.412777 19 H 2.408907 1.087346 2.140728 3.407496 3.899597 20 C 5.394376 5.021723 5.233473 4.366358 2.994073 21 O 6.238088 5.397718 5.309287 4.193984 2.889283 22 H 5.908879 5.907118 6.231914 5.421454 4.057306 23 H 5.562154 6.370192 7.036833 6.532507 5.229857 24 H 5.885830 7.548227 8.515312 8.333647 7.162932 25 H 4.725922 7.042874 8.263422 8.503758 7.613096 26 H 2.409165 4.981666 6.308583 6.860607 6.285002 16 17 18 19 20 16 H 0.000000 17 H 2.451227 0.000000 18 H 4.303330 2.495027 0.000000 19 H 4.979850 4.299137 2.478802 0.000000 20 C 2.645019 5.001756 6.292389 5.970240 0.000000 21 O 2.146320 4.589838 6.296674 6.430092 1.222138 22 H 3.700193 6.063038 7.300020 6.791624 1.106388 23 H 5.157684 7.348952 8.121132 7.052748 2.613840 24 H 7.315144 9.274774 9.555218 7.946094 4.934679 25 H 8.096224 9.558483 9.176083 7.095699 6.240774 26 H 7.033301 7.947304 7.094819 4.816659 5.939582 21 22 23 24 25 21 O 0.000000 22 H 1.999107 0.000000 23 H 3.650999 1.934536 0.000000 24 H 6.033726 4.293800 2.416523 0.000000 25 H 7.408191 5.926975 4.282160 2.496611 0.000000 26 H 7.023288 6.045916 4.973059 4.298278 2.478989 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9688614 0.4425282 0.3042666 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4015543735 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000186 -0.008562 0.001567 Rot= 0.999997 -0.001391 0.000166 -0.001956 Ang= -0.28 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) = -652.844993007 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263358 0.000129746 -0.000149107 2 6 0.000038875 0.000022814 0.000001964 3 6 0.000001780 0.000014997 -0.000034404 4 6 0.000032850 -0.000015405 -0.000011836 5 6 0.000065739 -0.000238685 0.000035904 6 6 -0.000006618 -0.001891070 -0.000100749 7 6 -0.001078236 0.000154287 -0.001026832 8 6 -0.000003122 -0.000374279 0.000430457 9 6 -0.000035668 0.000060882 0.000127144 10 6 0.000054442 0.000116166 -0.000008997 11 1 0.000012468 -0.000063126 -0.000009398 12 6 -0.000025004 -0.000005200 -0.000089381 13 6 0.000019724 0.000050334 0.000150084 14 6 0.000320877 -0.000035826 -0.000212933 15 6 0.000151052 -0.000440263 0.000305533 16 1 0.000223319 0.000175216 -0.000216603 17 1 -0.000004410 0.000023577 0.000007373 18 1 0.000025796 0.000003538 -0.000014993 19 1 0.000001220 -0.000020884 -0.000008731 20 6 0.002792683 0.010191176 0.002830807 21 8 -0.001872127 -0.004743557 -0.001168066 22 1 -0.000482583 -0.003154553 -0.000854663 23 1 0.000031218 0.000017413 0.000030764 24 1 -0.000003572 0.000017138 -0.000004557 25 1 0.000002467 0.000000892 -0.000000007 26 1 0.000000189 0.000004670 -0.000008772 ------------------------------------------------------------------- Cartesian Forces: Max 0.010191176 RMS 0.001454233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005098927 RMS 0.000734995 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00652 0.01355 0.01518 0.01664 0.01759 Eigenvalues --- 0.01860 0.01915 0.01959 0.02031 0.02063 Eigenvalues --- 0.02106 0.02150 0.02153 0.02180 0.02215 Eigenvalues --- 0.02251 0.02289 0.02442 0.02500 0.02587 Eigenvalues --- 0.02780 0.04825 0.13932 0.14040 0.14654 Eigenvalues --- 0.14914 0.15669 0.15773 0.15928 0.15999 Eigenvalues --- 0.16006 0.16120 0.19161 0.20767 0.21241 Eigenvalues --- 0.21707 0.22163 0.22258 0.22981 0.24150 Eigenvalues --- 0.24662 0.25082 0.29059 0.30318 0.32767 Eigenvalues --- 0.33540 0.35005 0.35127 0.35141 0.35184 Eigenvalues --- 0.35193 0.35232 0.35272 0.35654 0.36069 Eigenvalues --- 0.36545 0.38100 0.38513 0.39369 0.39899 Eigenvalues --- 0.40675 0.41354 0.44185 0.46029 0.48517 Eigenvalues --- 0.48763 0.49412 0.50259 0.52470 0.78996 Eigenvalues --- 0.842921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.47173611D-04 EMin= 6.52115590D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01509969 RMS(Int)= 0.00063887 Iteration 2 RMS(Cart)= 0.00061680 RMS(Int)= 0.00013100 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013100 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70094 -0.00001 0.00000 0.00008 0.00008 2.70103 R2 2.73045 0.00021 0.00000 -0.00076 -0.00076 2.72969 R3 2.64019 0.00010 0.00000 0.00020 0.00019 2.64038 R4 2.58497 0.00004 0.00000 0.00024 0.00024 2.58521 R5 2.05472 -0.00000 0.00000 0.00000 0.00000 2.05472 R6 2.68616 0.00002 0.00000 0.00053 0.00053 2.68669 R7 2.05252 0.00000 0.00000 0.00006 0.00006 2.05257 R8 2.59346 -0.00005 0.00000 -0.00022 -0.00022 2.59324 R9 2.05347 -0.00000 0.00000 -0.00004 -0.00004 2.05343 R10 2.70891 0.00006 0.00000 -0.00032 -0.00032 2.70859 R11 2.04604 0.00002 0.00000 0.00056 0.00056 2.04660 R12 2.69707 -0.00028 0.00000 -0.00291 -0.00290 2.69417 R13 2.69634 -0.00096 0.00000 -0.00222 -0.00221 2.69413 R14 2.79858 -0.00007 0.00000 0.00175 0.00175 2.80032 R15 2.73071 -0.00032 0.00000 -0.00000 -0.00000 2.73071 R16 2.70468 -0.00019 0.00000 0.00029 0.00030 2.70497 R17 2.64075 -0.00005 0.00000 0.00017 0.00017 2.64092 R18 2.70044 0.00003 0.00000 0.00040 0.00040 2.70084 R19 2.05684 -0.00001 0.00000 -0.00005 -0.00005 2.05679 R20 2.58573 0.00012 0.00000 -0.00008 -0.00008 2.58565 R21 2.05479 -0.00001 0.00000 -0.00003 -0.00003 2.05475 R22 2.68616 0.00020 0.00000 0.00073 0.00073 2.68689 R23 2.05305 -0.00002 0.00000 -0.00001 -0.00001 2.05304 R24 2.59511 -0.00025 0.00000 -0.00080 -0.00080 2.59431 R25 2.05382 -0.00001 0.00000 -0.00004 -0.00004 2.05378 R26 2.04156 0.00031 0.00000 0.00058 0.00058 2.04214 R27 2.30951 -0.00057 0.00000 -0.00175 -0.00175 2.30776 R28 2.09077 0.00007 0.00000 0.00201 0.00201 2.09278 A1 2.09606 -0.00015 0.00000 -0.00192 -0.00192 2.09414 A2 2.10475 0.00004 0.00000 0.00239 0.00239 2.10714 A3 2.08234 0.00011 0.00000 -0.00045 -0.00046 2.08188 A4 2.11251 0.00003 0.00000 -0.00011 -0.00011 2.11239 A5 2.06213 -0.00002 0.00000 0.00036 0.00036 2.06250 A6 2.10851 -0.00001 0.00000 -0.00025 -0.00025 2.10826 A7 2.08392 0.00007 0.00000 0.00131 0.00131 2.08523 A8 2.10625 -0.00003 0.00000 -0.00056 -0.00056 2.10569 A9 2.09294 -0.00004 0.00000 -0.00075 -0.00075 2.09219 A10 2.11585 -0.00001 0.00000 -0.00090 -0.00090 2.11495 A11 2.08391 0.00001 0.00000 -0.00015 -0.00015 2.08376 A12 2.08338 0.00000 0.00000 0.00104 0.00104 2.08442 A13 2.12206 -0.00006 0.00000 -0.00119 -0.00119 2.12086 A14 2.06240 -0.00002 0.00000 0.00293 0.00293 2.06534 A15 2.09845 0.00007 0.00000 -0.00177 -0.00177 2.09668 A16 2.03542 0.00012 0.00000 0.00289 0.00289 2.03831 A17 2.08192 -0.00030 0.00000 0.00073 0.00073 2.08265 A18 2.16557 0.00018 0.00000 -0.00367 -0.00367 2.16189 A19 2.10189 0.00014 0.00000 0.00096 0.00092 2.10281 A20 2.06347 0.00132 0.00000 0.00024 0.00019 2.06366 A21 2.11776 -0.00147 0.00000 -0.00139 -0.00143 2.11633 A22 2.07753 0.00047 0.00000 -0.00017 -0.00017 2.07736 A23 2.16010 -0.00093 0.00000 -0.00137 -0.00138 2.15872 A24 2.04535 0.00047 0.00000 0.00148 0.00148 2.04683 A25 2.08670 -0.00026 0.00000 -0.00008 -0.00008 2.08662 A26 2.09328 -0.00026 0.00000 -0.00145 -0.00145 2.09182 A27 2.10321 0.00052 0.00000 0.00153 0.00153 2.10474 A28 2.13438 -0.00013 0.00000 -0.00047 -0.00048 2.13390 A29 2.07401 0.00007 0.00000 0.00028 0.00028 2.07430 A30 2.07471 0.00006 0.00000 0.00024 0.00024 2.07495 A31 2.10930 -0.00008 0.00000 0.00011 0.00011 2.10940 A32 2.06379 0.00005 0.00000 0.00001 0.00001 2.06379 A33 2.11010 0.00003 0.00000 -0.00012 -0.00012 2.10999 A34 2.08623 0.00015 0.00000 0.00096 0.00096 2.08719 A35 2.10386 -0.00005 0.00000 -0.00019 -0.00019 2.10367 A36 2.09309 -0.00010 0.00000 -0.00077 -0.00077 2.09232 A37 2.11959 -0.00017 0.00000 -0.00089 -0.00089 2.11870 A38 2.08186 0.00008 0.00000 -0.00000 -0.00000 2.08186 A39 2.08173 0.00009 0.00000 0.00089 0.00089 2.08262 A40 2.11262 -0.00011 0.00000 -0.00020 -0.00020 2.11242 A41 2.06939 0.00011 0.00000 0.00125 0.00125 2.07063 A42 2.10108 -0.00000 0.00000 -0.00111 -0.00112 2.09996 A43 2.21864 -0.00104 0.00000 -0.00261 -0.00351 2.21513 A44 1.99909 0.00080 0.00000 0.00119 0.00030 1.99939 A45 2.06331 0.00070 0.00000 0.00623 0.00533 2.06864 D1 0.01358 -0.00004 0.00000 -0.00190 -0.00190 0.01168 D2 -3.13707 -0.00000 0.00000 -0.00144 -0.00144 -3.13851 D3 -3.11788 -0.00012 0.00000 -0.00396 -0.00396 -3.12185 D4 0.01465 -0.00009 0.00000 -0.00350 -0.00350 0.01115 D5 -0.03415 0.00007 0.00000 0.00267 0.00267 -0.03148 D6 3.13177 0.00013 0.00000 0.00480 0.00480 3.13657 D7 3.09744 0.00015 0.00000 0.00472 0.00471 3.10216 D8 -0.01982 0.00021 0.00000 0.00685 0.00685 -0.01297 D9 3.11350 0.00022 0.00000 0.00383 0.00383 3.11733 D10 -0.01469 -0.00000 0.00000 -0.00010 -0.00010 -0.01479 D11 -0.01805 0.00014 0.00000 0.00179 0.00179 -0.01626 D12 3.13695 -0.00008 0.00000 -0.00214 -0.00214 3.13482 D13 0.01057 -0.00002 0.00000 -0.00022 -0.00022 0.01035 D14 3.13876 0.00001 0.00000 0.00022 0.00022 3.13898 D15 -3.12173 -0.00005 0.00000 -0.00070 -0.00070 -3.12243 D16 0.00646 -0.00003 0.00000 -0.00026 -0.00026 0.00621 D17 -0.01296 0.00003 0.00000 0.00145 0.00145 -0.01151 D18 3.11759 0.00000 0.00000 0.00101 0.00100 3.11860 D19 -3.14126 0.00001 0.00000 0.00101 0.00101 -3.14025 D20 -0.01071 -0.00002 0.00000 0.00057 0.00057 -0.01014 D21 -0.00946 0.00001 0.00000 -0.00051 -0.00051 -0.00997 D22 3.10700 -0.00005 0.00000 -0.00212 -0.00213 3.10487 D23 -3.14001 0.00004 0.00000 -0.00006 -0.00006 -3.14007 D24 -0.02356 -0.00002 0.00000 -0.00167 -0.00167 -0.02523 D25 0.03235 -0.00005 0.00000 -0.00149 -0.00149 0.03086 D26 -3.13487 -0.00013 0.00000 -0.00365 -0.00365 -3.13852 D27 -3.08360 0.00001 0.00000 0.00009 0.00009 -3.08351 D28 0.03237 -0.00006 0.00000 -0.00208 -0.00208 0.03030 D29 0.05813 -0.00052 0.00000 -0.01130 -0.01130 0.04682 D30 -3.07119 0.00025 0.00000 0.00595 0.00595 -3.06523 D31 -3.05720 -0.00045 0.00000 -0.00910 -0.00911 -3.06632 D32 0.09667 0.00032 0.00000 0.00814 0.00814 0.10481 D33 -0.05863 0.00046 0.00000 0.00726 0.00726 -0.05137 D34 3.10566 0.00044 0.00000 0.01054 0.01054 3.11620 D35 3.07030 -0.00031 0.00000 -0.01051 -0.01051 3.05979 D36 -0.04860 -0.00033 0.00000 -0.00724 -0.00724 -0.05583 D37 -2.72272 -0.00510 0.00000 0.00000 0.00001 -2.72271 D38 0.34663 0.00274 0.00000 0.08099 0.08099 0.42762 D39 0.43127 -0.00434 0.00000 0.01739 0.01739 0.44866 D40 -2.78257 0.00350 0.00000 0.09838 0.09837 -2.68420 D41 0.02104 -0.00013 0.00000 0.00129 0.00130 0.02233 D42 -3.11993 -0.00006 0.00000 0.00234 0.00234 -3.11759 D43 3.14142 -0.00013 0.00000 -0.00180 -0.00180 3.13961 D44 0.00045 -0.00006 0.00000 -0.00076 -0.00076 -0.00031 D45 3.11920 0.00008 0.00000 -0.00311 -0.00311 3.11609 D46 -0.03752 -0.00004 0.00000 -0.00786 -0.00787 -0.04539 D47 -0.00009 0.00006 0.00000 0.00013 0.00013 0.00005 D48 3.12638 -0.00007 0.00000 -0.00462 -0.00463 3.12175 D49 0.01744 -0.00017 0.00000 -0.00590 -0.00590 0.01154 D50 -3.13757 0.00005 0.00000 -0.00197 -0.00197 -3.13954 D51 -3.12478 -0.00024 0.00000 -0.00695 -0.00695 -3.13173 D52 0.00339 -0.00002 0.00000 -0.00302 -0.00302 0.00038 D53 -0.00122 0.00003 0.00000 0.00047 0.00047 -0.00076 D54 3.14109 -0.00001 0.00000 -0.00059 -0.00059 3.14050 D55 3.14100 0.00009 0.00000 0.00153 0.00153 -3.14066 D56 0.00012 0.00006 0.00000 0.00047 0.00047 0.00059 D57 0.00158 0.00002 0.00000 0.00046 0.00046 0.00204 D58 -3.13978 0.00000 0.00000 -0.00053 -0.00053 -3.14031 D59 -3.14075 0.00005 0.00000 0.00154 0.00154 -3.13921 D60 0.00108 0.00003 0.00000 0.00056 0.00056 0.00163 D61 -0.00121 -0.00003 0.00000 -0.00111 -0.00111 -0.00232 D62 -3.13989 0.00002 0.00000 -0.00013 -0.00013 -3.14002 D63 3.14015 -0.00001 0.00000 -0.00013 -0.00013 3.14002 D64 0.00147 0.00004 0.00000 0.00085 0.00085 0.00232 D65 0.00046 -0.00001 0.00000 0.00080 0.00080 0.00126 D66 -3.12573 0.00011 0.00000 0.00562 0.00562 -3.12011 D67 3.13914 -0.00006 0.00000 -0.00018 -0.00018 3.13895 D68 0.01295 0.00007 0.00000 0.00464 0.00463 0.01758 Item Value Threshold Converged? Maximum Force 0.003404 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.140924 0.001800 NO RMS Displacement 0.015147 0.001200 NO Predicted change in Energy=-2.786567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010234 0.008065 -0.008300 2 6 0 0.000551 0.049601 1.420377 3 6 0 1.175091 0.153575 2.114034 4 6 0 2.403154 0.234126 1.402199 5 6 0 2.433181 0.196005 0.030775 6 6 0 1.233196 0.061609 -0.741492 7 6 0 1.206480 0.012980 -2.166104 8 6 0 -0.035334 -0.030020 -2.865099 9 6 0 -1.264557 -0.088454 -2.107664 10 6 0 -1.215014 -0.074553 -0.711099 11 1 0 -2.147347 -0.120956 -0.151432 12 6 0 -2.518051 -0.161886 -2.790336 13 6 0 -2.572867 -0.176931 -4.157422 14 6 0 -1.367199 -0.121290 -4.909017 15 6 0 -0.142737 -0.049729 -4.292339 16 1 0 0.761623 0.011805 -4.880693 17 1 0 -1.416602 -0.132047 -5.994654 18 1 0 -3.528731 -0.231658 -4.670886 19 1 0 -3.426635 -0.205785 -2.194658 20 6 0 2.498483 -0.029991 -2.890544 21 8 0 2.706945 0.324945 -4.040294 22 1 0 3.342623 -0.439562 -2.302218 23 1 0 3.390684 0.295680 -0.465378 24 1 0 3.333485 0.338364 1.953906 25 1 0 1.175851 0.187052 3.199693 26 1 0 -0.952152 0.004476 1.942459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429321 0.000000 3 C 2.435255 1.368033 0.000000 4 C 2.804470 2.409747 1.421737 0.000000 5 C 2.450944 2.805373 2.434041 1.372282 0.000000 6 C 1.444492 2.488622 2.857597 2.448259 1.433326 7 C 2.477203 3.783974 4.282562 3.770109 2.522811 8 C 2.857163 4.286366 5.127436 4.921974 3.811921 9 C 2.447442 3.750551 4.881925 5.086777 4.281018 10 C 1.397228 2.456869 3.707562 4.201481 3.732681 11 H 2.145783 2.667047 4.030669 4.821505 4.595096 12 C 3.749367 4.911027 6.147492 6.477070 5.709769 13 C 4.880218 6.147003 7.313521 7.472559 6.537630 14 C 5.086758 6.477744 7.474090 7.360253 6.240602 15 C 4.286477 5.715376 6.543670 6.244189 5.038358 16 H 4.933152 6.346979 7.008371 6.497598 5.191393 17 H 6.150930 7.551425 8.517587 8.332950 7.157811 18 H 5.846110 7.045455 8.264956 8.502152 7.604796 19 H 4.061735 4.987916 6.314258 6.864207 6.281038 20 C 3.821314 4.982975 5.179852 4.301917 2.930776 21 O 4.872417 6.100764 6.344422 5.451722 4.082301 22 H 4.087062 5.026574 4.955127 3.880614 2.583387 23 H 3.443528 3.887111 3.403294 2.113492 1.083012 24 H 3.890991 3.387697 2.172200 1.086629 2.128202 25 H 3.424916 2.136864 1.086176 2.177033 3.409252 26 H 2.166260 1.087312 2.139353 3.406273 3.892518 6 7 8 9 10 6 C 0.000000 7 C 1.425693 0.000000 8 C 2.475333 1.425673 0.000000 9 C 2.850915 2.473809 1.445031 0.000000 10 C 2.452182 2.826364 2.456286 1.397512 0.000000 11 H 3.436506 3.914716 3.439893 2.146443 1.088406 12 C 4.280136 3.780525 2.487340 1.429223 2.455353 13 C 5.119727 4.276082 2.851448 2.433313 3.705589 14 C 4.915666 3.763697 2.441269 2.803425 4.200935 15 C 3.809738 2.518966 1.431411 2.456173 3.738405 16 H 4.166275 2.750798 2.167835 3.435862 4.615199 17 H 5.886820 4.643209 3.422343 3.890207 5.287712 18 H 6.180785 5.362463 3.937684 3.423025 4.588887 19 H 4.888479 4.638365 3.461403 2.167006 2.666353 20 C 2.495549 1.481867 2.533944 3.844059 4.306045 21 O 3.622620 2.421013 3.004526 4.436079 5.159932 22 H 2.671464 2.187791 3.448935 4.624634 4.841172 23 H 2.187643 2.782650 4.195515 4.951357 4.627084 24 H 3.428262 4.648066 5.891304 6.149839 5.287873 25 H 3.943598 5.368708 6.188360 5.848037 4.591183 26 H 3.461590 4.641127 4.894319 4.063216 2.667716 11 12 13 14 15 11 H 0.000000 12 C 2.665129 0.000000 13 C 4.028916 1.368267 0.000000 14 C 4.821125 2.411414 1.421839 0.000000 15 C 4.601157 2.812598 2.437195 1.372851 0.000000 16 H 5.553886 3.893074 3.417246 2.133167 1.080654 17 H 5.888749 3.388471 2.171264 1.086815 2.127766 18 H 4.727150 2.136074 1.086424 2.177409 3.411943 19 H 2.412167 1.087329 2.140606 3.408249 3.899822 20 C 5.393955 5.019268 5.229260 4.361887 2.990227 21 O 6.235883 5.394440 5.304905 4.189565 2.885237 22 H 5.904842 5.887518 6.205142 5.392506 4.032404 23 H 5.562548 6.366157 7.029829 6.523592 5.220154 24 H 5.889223 7.549739 8.514626 8.331112 7.158932 25 H 4.729540 7.046071 8.265139 8.503726 7.610866 26 H 2.414250 4.987891 6.314125 6.865187 6.287352 16 17 18 19 20 16 H 0.000000 17 H 2.450769 0.000000 18 H 4.302375 2.494669 0.000000 19 H 4.980325 4.299493 2.478467 0.000000 20 C 2.641802 4.997380 6.287893 5.968432 0.000000 21 O 2.142103 4.586067 6.292147 6.427197 1.221213 22 H 3.676116 6.031491 7.271130 6.774148 1.107452 23 H 5.146607 7.339336 8.114352 7.051080 2.604519 24 H 7.309779 9.271690 9.555251 7.950215 4.929667 25 H 8.092894 9.558173 9.179021 7.101847 6.235981 26 H 7.035089 7.951863 7.101468 4.825247 5.938517 21 22 23 24 25 21 O 0.000000 22 H 2.002365 0.000000 23 H 3.639833 1.979109 0.000000 24 H 6.026871 4.326644 2.420336 0.000000 25 H 7.401397 5.946308 4.283694 2.496051 0.000000 26 H 7.020329 6.054712 4.974204 4.298639 2.478380 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9700281 0.4426642 0.3044761 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5938332937 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000597 0.003259 0.002325 Rot= 0.999999 -0.000562 0.000103 -0.001206 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845264436 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058251 -0.000030156 0.000062660 2 6 -0.000040326 0.000029327 -0.000049572 3 6 0.000057353 0.000014892 -0.000003949 4 6 -0.000008551 -0.000036231 0.000021856 5 6 -0.000044345 -0.000005757 -0.000044128 6 6 0.000026935 -0.001482528 0.000033242 7 6 -0.000294049 0.001302495 -0.000197844 8 6 0.000121375 -0.000036006 -0.000100803 9 6 -0.000069556 -0.000037271 0.000034164 10 6 0.000001546 0.000022049 -0.000012992 11 1 -0.000006578 -0.000008213 -0.000008781 12 6 0.000036664 0.000037954 -0.000017580 13 6 0.000021676 -0.000054138 0.000019332 14 6 -0.000014757 0.000016037 -0.000023175 15 6 0.000045565 0.000077625 0.000080410 16 1 0.000051254 -0.000042119 -0.000020917 17 1 0.000011519 0.000014192 0.000008187 18 1 -0.000008942 0.000005662 0.000014666 19 1 -0.000011371 0.000008258 -0.000004318 20 6 0.000758477 0.002038334 0.000749527 21 8 -0.000593162 -0.001836707 -0.000566869 22 1 -0.000024821 0.000030026 0.000099800 23 1 0.000038714 -0.000023232 -0.000051805 24 1 0.000014379 0.000011186 -0.000016543 25 1 -0.000007608 -0.000002018 -0.000006678 26 1 -0.000003138 -0.000013658 0.000002109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038334 RMS 0.000415449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002105798 RMS 0.000239079 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-04 DEPred=-2.79D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.6864D+00 3.9982D-01 Trust test= 9.74D-01 RLast= 1.33D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00663 0.01360 0.01539 0.01663 0.01760 Eigenvalues --- 0.01859 0.01915 0.01959 0.02033 0.02064 Eigenvalues --- 0.02106 0.02150 0.02152 0.02180 0.02216 Eigenvalues --- 0.02257 0.02289 0.02442 0.02505 0.02588 Eigenvalues --- 0.02783 0.04802 0.13932 0.14042 0.14650 Eigenvalues --- 0.14916 0.15671 0.15771 0.15928 0.16000 Eigenvalues --- 0.16006 0.16129 0.19157 0.20760 0.21237 Eigenvalues --- 0.21709 0.22161 0.22259 0.22981 0.24149 Eigenvalues --- 0.24664 0.25066 0.29058 0.30296 0.32767 Eigenvalues --- 0.33537 0.35005 0.35127 0.35141 0.35184 Eigenvalues --- 0.35193 0.35232 0.35272 0.35653 0.36068 Eigenvalues --- 0.36547 0.38097 0.38514 0.39367 0.39901 Eigenvalues --- 0.40675 0.41354 0.44183 0.46029 0.48513 Eigenvalues --- 0.48765 0.49407 0.50259 0.52438 0.78651 Eigenvalues --- 0.842921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.07187931D-06 EMin= 6.63068079D-03 Quartic linear search produced a step of -0.01228. Iteration 1 RMS(Cart)= 0.00239574 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70103 -0.00004 -0.00000 -0.00008 -0.00009 2.70094 R2 2.72969 0.00004 0.00001 0.00015 0.00016 2.72985 R3 2.64038 0.00005 -0.00000 0.00004 0.00004 2.64042 R4 2.58521 0.00007 -0.00000 0.00009 0.00008 2.58529 R5 2.05472 0.00000 -0.00000 0.00001 0.00001 2.05474 R6 2.68669 0.00002 -0.00001 0.00001 0.00000 2.68669 R7 2.05257 -0.00001 -0.00000 -0.00001 -0.00001 2.05256 R8 2.59324 -0.00001 0.00000 -0.00005 -0.00005 2.59319 R9 2.05343 0.00000 0.00000 0.00001 0.00001 2.05344 R10 2.70859 -0.00009 0.00000 -0.00011 -0.00011 2.70848 R11 2.04660 0.00006 -0.00001 0.00008 0.00007 2.04666 R12 2.69417 -0.00015 0.00004 -0.00028 -0.00024 2.69393 R13 2.69413 -0.00019 0.00003 -0.00021 -0.00018 2.69395 R14 2.80032 -0.00002 -0.00002 0.00027 0.00025 2.80057 R15 2.73071 0.00002 0.00000 0.00011 0.00011 2.73082 R16 2.70497 -0.00008 -0.00000 -0.00010 -0.00011 2.70487 R17 2.64092 0.00002 -0.00000 0.00000 0.00000 2.64092 R18 2.70084 -0.00003 -0.00000 -0.00008 -0.00008 2.70076 R19 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R20 2.58565 -0.00000 0.00000 -0.00005 -0.00005 2.58560 R21 2.05475 0.00001 0.00000 0.00002 0.00002 2.05478 R22 2.68689 0.00002 -0.00001 0.00001 -0.00000 2.68688 R23 2.05304 0.00000 0.00000 0.00000 0.00000 2.05305 R24 2.59431 0.00000 0.00001 0.00001 0.00002 2.59434 R25 2.05378 -0.00001 0.00000 -0.00003 -0.00002 2.05376 R26 2.04214 0.00005 -0.00001 0.00005 0.00004 2.04218 R27 2.30776 -0.00010 0.00002 -0.00018 -0.00016 2.30760 R28 2.09278 0.00002 -0.00002 -0.00001 -0.00003 2.09275 A1 2.09414 -0.00006 0.00002 -0.00016 -0.00014 2.09400 A2 2.10714 0.00008 -0.00003 0.00018 0.00015 2.10729 A3 2.08188 -0.00003 0.00001 -0.00002 -0.00001 2.08187 A4 2.11239 -0.00002 0.00000 -0.00003 -0.00002 2.11237 A5 2.06250 0.00001 -0.00000 0.00003 0.00003 2.06252 A6 2.10826 0.00001 0.00000 -0.00000 0.00000 2.10827 A7 2.08523 0.00003 -0.00002 0.00014 0.00012 2.08535 A8 2.10569 -0.00002 0.00001 -0.00014 -0.00013 2.10556 A9 2.09219 -0.00001 0.00001 0.00000 0.00001 2.09221 A10 2.11495 -0.00002 0.00001 -0.00008 -0.00006 2.11488 A11 2.08376 0.00003 0.00000 0.00015 0.00016 2.08392 A12 2.08442 -0.00001 -0.00001 -0.00008 -0.00009 2.08433 A13 2.12086 -0.00003 0.00001 -0.00006 -0.00004 2.12082 A14 2.06534 0.00005 -0.00004 0.00008 0.00005 2.06538 A15 2.09668 -0.00002 0.00002 -0.00000 0.00002 2.09670 A16 2.03831 0.00010 -0.00004 0.00022 0.00019 2.03850 A17 2.08265 -0.00000 -0.00001 -0.00010 -0.00011 2.08254 A18 2.16189 -0.00009 0.00005 -0.00010 -0.00005 2.16184 A19 2.10281 0.00008 -0.00001 0.00027 0.00026 2.10307 A20 2.06366 0.00014 -0.00000 0.00059 0.00058 2.06424 A21 2.11633 -0.00023 0.00002 -0.00077 -0.00075 2.11558 A22 2.07736 0.00002 0.00000 -0.00008 -0.00008 2.07728 A23 2.15872 -0.00009 0.00002 -0.00000 0.00002 2.15873 A24 2.04683 0.00008 -0.00002 0.00010 0.00008 2.04691 A25 2.08662 -0.00003 0.00000 -0.00003 -0.00003 2.08659 A26 2.09182 -0.00005 0.00002 -0.00009 -0.00007 2.09175 A27 2.10474 0.00007 -0.00002 0.00012 0.00010 2.10484 A28 2.13390 -0.00002 0.00001 0.00001 0.00002 2.13392 A29 2.07430 0.00002 -0.00000 0.00007 0.00007 2.07437 A30 2.07495 0.00000 -0.00000 -0.00008 -0.00009 2.07487 A31 2.10940 -0.00000 -0.00000 0.00001 0.00001 2.10941 A32 2.06379 0.00001 -0.00000 0.00006 0.00006 2.06385 A33 2.10999 -0.00001 0.00000 -0.00007 -0.00007 2.10992 A34 2.08719 0.00002 -0.00001 0.00007 0.00005 2.08725 A35 2.10367 -0.00003 0.00000 -0.00015 -0.00015 2.10353 A36 2.09232 0.00000 0.00001 0.00008 0.00009 2.09241 A37 2.11870 -0.00002 0.00001 -0.00004 -0.00003 2.11867 A38 2.08186 0.00002 0.00000 0.00009 0.00009 2.08195 A39 2.08262 -0.00000 -0.00001 -0.00006 -0.00007 2.08255 A40 2.11242 -0.00004 0.00000 -0.00005 -0.00004 2.11237 A41 2.07063 0.00001 -0.00002 0.00013 0.00012 2.07075 A42 2.09996 0.00003 0.00001 -0.00007 -0.00006 2.09990 A43 2.21513 -0.00018 0.00004 -0.00052 -0.00047 2.21466 A44 1.99939 -0.00001 -0.00000 -0.00004 -0.00004 1.99935 A45 2.06864 0.00018 -0.00007 0.00057 0.00052 2.06915 D1 0.01168 -0.00003 0.00002 -0.00087 -0.00084 0.01084 D2 -3.13851 0.00000 0.00002 -0.00022 -0.00020 -3.13871 D3 -3.12185 -0.00005 0.00005 -0.00072 -0.00067 -3.12251 D4 0.01115 -0.00003 0.00004 -0.00007 -0.00003 0.01112 D5 -0.03148 0.00004 -0.00003 0.00156 0.00153 -0.02996 D6 3.13657 0.00006 -0.00006 0.00063 0.00057 3.13714 D7 3.10216 0.00007 -0.00006 0.00141 0.00135 3.10351 D8 -0.01297 0.00009 -0.00008 0.00048 0.00040 -0.01257 D9 3.11733 0.00010 -0.00005 0.00037 0.00032 3.11765 D10 -0.01479 0.00001 0.00000 0.00014 0.00014 -0.01464 D11 -0.01626 0.00007 -0.00002 0.00052 0.00050 -0.01576 D12 3.13482 -0.00002 0.00003 0.00029 0.00032 3.13514 D13 0.01035 -0.00001 0.00000 -0.00038 -0.00037 0.00997 D14 3.13898 0.00001 -0.00000 0.00024 0.00024 3.13922 D15 -3.12243 -0.00003 0.00001 -0.00104 -0.00103 -3.12346 D16 0.00621 -0.00002 0.00000 -0.00042 -0.00041 0.00579 D17 -0.01151 0.00002 -0.00002 0.00088 0.00086 -0.01065 D18 3.11860 0.00001 -0.00001 0.00075 0.00074 3.11934 D19 -3.14025 0.00000 -0.00001 0.00027 0.00026 -3.13999 D20 -0.01014 -0.00001 -0.00001 0.00014 0.00013 -0.01001 D21 -0.00997 -0.00001 0.00001 -0.00012 -0.00011 -0.01008 D22 3.10487 -0.00001 0.00003 0.00084 0.00086 3.10574 D23 -3.14007 0.00001 0.00000 0.00001 0.00001 -3.14006 D24 -0.02523 0.00000 0.00002 0.00097 0.00099 -0.02424 D25 0.03086 -0.00002 0.00002 -0.00108 -0.00106 0.02980 D26 -3.13852 -0.00004 0.00004 -0.00011 -0.00006 -3.13858 D27 -3.08351 -0.00002 -0.00000 -0.00206 -0.00206 -3.08557 D28 0.03030 -0.00004 0.00003 -0.00108 -0.00106 0.02924 D29 0.04682 -0.00025 0.00014 -0.00117 -0.00103 0.04580 D30 -3.06523 0.00027 -0.00007 -0.00471 -0.00478 -3.07001 D31 -3.06632 -0.00023 0.00011 -0.00217 -0.00206 -3.06837 D32 0.10481 0.00029 -0.00010 -0.00571 -0.00581 0.09900 D33 -0.05137 0.00025 -0.00009 0.00087 0.00078 -0.05058 D34 3.11620 0.00020 -0.00013 0.00017 0.00004 3.11624 D35 3.05979 -0.00027 0.00013 0.00455 0.00467 3.06446 D36 -0.05583 -0.00033 0.00009 0.00384 0.00393 -0.05190 D37 -2.72271 -0.00211 -0.00000 0.00000 -0.00000 -2.72271 D38 0.42762 -0.00031 -0.00099 -0.00022 -0.00121 0.42640 D39 0.44866 -0.00159 -0.00021 -0.00359 -0.00380 0.44485 D40 -2.68420 0.00021 -0.00121 -0.00381 -0.00501 -2.68921 D41 0.02233 -0.00009 -0.00002 0.00010 0.00009 0.02242 D42 -3.11759 -0.00007 -0.00003 -0.00081 -0.00084 -3.11843 D43 3.13961 -0.00004 0.00002 0.00076 0.00078 3.14040 D44 -0.00031 -0.00002 0.00001 -0.00016 -0.00015 -0.00046 D45 3.11609 0.00006 0.00004 0.00063 0.00067 3.11676 D46 -0.04539 0.00006 0.00010 0.00135 0.00145 -0.04395 D47 0.00005 0.00001 -0.00000 -0.00006 -0.00006 -0.00001 D48 3.12175 0.00001 0.00006 0.00066 0.00072 3.12247 D49 0.01154 -0.00007 0.00007 -0.00081 -0.00074 0.01080 D50 -3.13954 0.00002 0.00002 -0.00059 -0.00056 -3.14010 D51 -3.13173 -0.00010 0.00009 0.00011 0.00019 -3.13154 D52 0.00038 -0.00001 0.00004 0.00034 0.00037 0.00075 D53 -0.00076 0.00002 -0.00001 0.00046 0.00046 -0.00030 D54 3.14050 0.00000 0.00001 0.00040 0.00040 3.14090 D55 -3.14066 0.00005 -0.00002 -0.00046 -0.00048 -3.14114 D56 0.00059 0.00003 -0.00001 -0.00053 -0.00054 0.00006 D57 0.00204 -0.00001 -0.00001 -0.00054 -0.00054 0.00150 D58 -3.14031 -0.00001 0.00001 0.00005 0.00006 -3.14025 D59 -3.13921 0.00001 -0.00002 -0.00047 -0.00049 -3.13970 D60 0.00163 0.00001 -0.00001 0.00012 0.00011 0.00175 D61 -0.00232 0.00000 0.00001 0.00032 0.00034 -0.00199 D62 -3.14002 0.00001 0.00000 0.00034 0.00034 -3.13968 D63 3.14002 -0.00001 0.00000 -0.00026 -0.00026 3.13976 D64 0.00232 0.00000 -0.00001 -0.00025 -0.00026 0.00206 D65 0.00126 0.00000 -0.00001 -0.00002 -0.00003 0.00123 D66 -3.12011 -0.00000 -0.00007 -0.00075 -0.00082 -3.12093 D67 3.13895 -0.00001 0.00000 -0.00003 -0.00003 3.13892 D68 0.01758 -0.00001 -0.00006 -0.00076 -0.00082 0.01676 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015961 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-1.084278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010516 0.008531 -0.008091 2 6 0 0.000319 0.051102 1.420511 3 6 0 1.175053 0.153960 2.114092 4 6 0 2.403335 0.231831 1.402337 5 6 0 2.433312 0.193230 0.030950 6 6 0 1.233103 0.060877 -0.741215 7 6 0 1.206329 0.011938 -2.165689 8 6 0 -0.035245 -0.031458 -2.864891 9 6 0 -1.264644 -0.088989 -2.107563 10 6 0 -1.215277 -0.073733 -0.711006 11 1 0 -2.147767 -0.118931 -0.151496 12 6 0 -2.518014 -0.161762 -2.790443 13 6 0 -2.572558 -0.177555 -4.157505 14 6 0 -1.366763 -0.122693 -4.908953 15 6 0 -0.142356 -0.051542 -4.292091 16 1 0 0.762158 0.008636 -4.880387 17 1 0 -1.415924 -0.133721 -5.994586 18 1 0 -3.528441 -0.231725 -4.670998 19 1 0 -3.426806 -0.204606 -2.194982 20 6 0 2.498055 -0.026069 -2.891167 21 8 0 2.703683 0.329639 -4.041097 22 1 0 3.344462 -0.431116 -2.302999 23 1 0 3.391129 0.290010 -0.465250 24 1 0 3.333908 0.334489 1.953943 25 1 0 1.175755 0.188003 3.199726 26 1 0 -0.952403 0.007073 1.942666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429276 0.000000 3 C 2.435237 1.368078 0.000000 4 C 2.804611 2.409872 1.421737 0.000000 5 C 2.451109 2.805448 2.433976 1.372258 0.000000 6 C 1.444576 2.488556 2.857413 2.448159 1.433268 7 C 2.477086 3.783757 4.282250 3.769878 2.522612 8 C 2.857188 4.286344 5.127326 4.921913 3.811843 9 C 2.447475 3.750608 4.881958 5.086884 4.281094 10 C 1.397250 2.456953 3.707654 4.201659 3.732823 11 H 2.145846 2.667281 4.030942 4.821821 4.595325 12 C 3.749404 4.911155 6.147592 6.477190 5.709808 13 C 4.880198 6.147051 7.313509 7.472546 6.537535 14 C 5.086755 6.477748 7.473990 7.360143 6.240434 15 C 4.286450 5.715305 6.543468 6.243985 5.038121 16 H 4.933184 6.346930 7.008162 6.497376 5.191152 17 H 6.150897 7.551394 8.517428 8.332756 7.157555 18 H 5.846043 7.045467 8.264929 8.502131 7.604695 19 H 4.061891 4.988222 6.314570 6.864527 6.281244 20 C 3.821813 4.983493 5.180285 4.302285 2.931049 21 O 4.871871 6.100403 6.344598 5.452591 4.083292 22 H 4.088493 5.027958 4.955738 3.880043 2.582115 23 H 3.443750 3.887257 3.403308 2.113528 1.083048 24 H 3.891143 3.387872 2.172301 1.086634 2.128128 25 H 3.424841 2.136820 1.086168 2.177035 3.409197 26 H 2.166242 1.087319 2.139400 3.406383 3.892606 6 7 8 9 10 6 C 0.000000 7 C 1.425566 0.000000 8 C 2.475325 1.425578 0.000000 9 C 2.850984 2.473716 1.445088 0.000000 10 C 2.452264 2.826238 2.456316 1.397513 0.000000 11 H 3.436624 3.914596 3.439900 2.146392 1.088407 12 C 4.280162 3.780373 2.487301 1.429181 2.455389 13 C 5.119663 4.275889 2.851342 2.433258 3.705584 14 C 4.915592 3.763566 2.441199 2.803453 4.200965 15 C 3.809626 2.518843 1.431354 2.456236 3.738426 16 H 4.166205 2.750798 2.167875 3.435988 4.615277 17 H 5.886690 4.643047 3.422239 3.890223 5.287729 18 H 6.180705 5.362275 3.937581 3.422915 4.588815 19 H 4.888627 4.638285 3.461423 2.167015 2.666491 20 C 2.495988 1.481998 2.533441 3.843943 4.306299 21 O 3.622715 2.420777 3.002595 4.434121 5.158534 22 H 2.671903 2.187868 3.449329 4.625917 4.842870 23 H 2.187632 2.782475 4.195433 4.951470 4.627276 24 H 3.428136 4.647794 5.891202 6.149946 5.288069 25 H 3.943408 5.368390 6.188236 5.848041 4.591227 26 H 3.461582 4.640984 4.894413 4.063383 2.667885 11 12 13 14 15 11 H 0.000000 12 C 2.665138 0.000000 13 C 4.028895 1.368241 0.000000 14 C 4.821138 2.411429 1.421838 0.000000 15 C 4.601167 2.812623 2.437185 1.372863 0.000000 16 H 5.553949 3.893126 3.417243 2.133159 1.080675 17 H 5.888761 3.388498 2.171310 1.086801 2.127726 18 H 4.727037 2.135964 1.086426 2.177466 3.411980 19 H 2.412285 1.087341 2.140553 3.408243 3.899859 20 C 5.394264 5.018915 5.228544 4.360920 2.989149 21 O 6.234323 5.391821 5.301841 4.186444 2.882401 22 H 5.906861 5.888870 6.206014 5.392751 4.032179 23 H 5.562827 6.366207 7.029717 6.523370 5.219855 24 H 5.889586 7.549864 8.514594 8.330946 7.158657 25 H 4.729767 7.046162 8.265128 8.503623 7.610659 26 H 2.414599 4.988183 6.314355 6.865364 6.287433 16 17 18 19 20 16 H 0.000000 17 H 2.450662 0.000000 18 H 4.302424 2.494838 0.000000 19 H 4.980390 4.299495 2.478248 0.000000 20 C 2.640368 4.996202 6.287189 5.968293 0.000000 21 O 2.139386 4.582792 6.288981 6.424676 1.221127 22 H 3.674862 6.031379 7.272137 6.775917 1.107434 23 H 5.146270 7.338996 8.114245 7.051302 2.604335 24 H 7.309456 9.271420 9.555221 7.950563 4.929882 25 H 8.092680 9.558017 9.178993 7.102154 6.236448 26 H 7.035182 7.952022 7.101658 4.825725 5.939082 21 22 23 24 25 21 O 0.000000 22 H 2.002580 0.000000 23 H 3.641543 1.974721 0.000000 24 H 6.028076 4.325253 2.420278 0.000000 25 H 7.401631 5.946981 4.283729 2.496209 0.000000 26 H 7.019718 6.056463 4.974372 4.298812 2.478304 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704123 0.4426435 0.3045038 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6308881507 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000177 -0.000697 0.000047 Rot= 1.000000 -0.000095 -0.000033 -0.000163 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.845265259 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022486 -0.000007521 0.000021326 2 6 -0.000007113 -0.000002878 -0.000017148 3 6 0.000021404 -0.000002878 0.000002730 4 6 -0.000013922 0.000006010 0.000015695 5 6 -0.000009053 0.000003585 -0.000007743 6 6 0.000020013 -0.001592431 0.000049053 7 6 -0.000192132 0.001439042 -0.000425337 8 6 0.000007823 -0.000011845 -0.000019636 9 6 -0.000022095 0.000010780 -0.000006006 10 6 0.000017429 0.000002422 -0.000003000 11 1 -0.000000872 -0.000001507 0.000000944 12 6 0.000013911 -0.000007259 0.000019001 13 6 0.000006479 0.000009026 -0.000017073 14 6 -0.000019312 -0.000004079 0.000000692 15 6 0.000008403 0.000002078 0.000013424 16 1 -0.000014024 -0.000004420 -0.000001702 17 1 0.000001462 -0.000001105 0.000000285 18 1 -0.000003078 -0.000000991 0.000002530 19 1 -0.000003212 -0.000003814 -0.000003778 20 6 0.000622866 0.001996838 0.001017879 21 8 -0.000421291 -0.001840484 -0.000641544 22 1 0.000006921 0.000004236 -0.000006142 23 1 -0.000001304 0.000006889 0.000005756 24 1 0.000002591 -0.000001472 -0.000002332 25 1 -0.000001553 0.000000365 0.000000129 26 1 0.000002147 0.000001415 0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996838 RMS 0.000426995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002125884 RMS 0.000236332 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 35 out of 61 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= -8.24D-07 DEPred=-1.08D-06 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 1.6864D+00 3.8983D-02 Trust test= 7.60D-01 RLast= 1.30D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00812 0.01357 0.01578 0.01656 0.01772 Eigenvalues --- 0.01859 0.01915 0.01960 0.02031 0.02080 Eigenvalues --- 0.02103 0.02148 0.02151 0.02180 0.02216 Eigenvalues --- 0.02261 0.02288 0.02444 0.02519 0.02590 Eigenvalues --- 0.02784 0.04865 0.13934 0.14054 0.14646 Eigenvalues --- 0.14940 0.15607 0.15769 0.15916 0.15998 Eigenvalues --- 0.16006 0.16199 0.18970 0.20654 0.21225 Eigenvalues --- 0.21635 0.22164 0.22241 0.22977 0.24167 Eigenvalues --- 0.24691 0.24986 0.29045 0.30388 0.32747 Eigenvalues --- 0.33511 0.35005 0.35128 0.35140 0.35183 Eigenvalues --- 0.35193 0.35230 0.35271 0.35637 0.36047 Eigenvalues --- 0.36497 0.38059 0.38489 0.39347 0.39895 Eigenvalues --- 0.40671 0.41354 0.44188 0.46040 0.48483 Eigenvalues --- 0.48754 0.49365 0.50267 0.52061 0.78424 Eigenvalues --- 0.842871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.72257827D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72903 0.27097 Iteration 1 RMS(Cart)= 0.00063889 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70094 -0.00001 0.00002 -0.00003 -0.00001 2.70093 R2 2.72985 0.00002 -0.00004 0.00006 0.00001 2.72987 R3 2.64042 -0.00002 -0.00001 -0.00001 -0.00002 2.64040 R4 2.58529 0.00001 -0.00002 0.00004 0.00002 2.58531 R5 2.05474 -0.00000 -0.00000 0.00000 -0.00000 2.05473 R6 2.68669 -0.00002 -0.00000 -0.00001 -0.00001 2.68669 R7 2.05256 0.00000 0.00000 -0.00000 -0.00000 2.05256 R8 2.59319 0.00001 0.00001 -0.00001 0.00001 2.59320 R9 2.05344 0.00000 -0.00000 0.00001 0.00000 2.05344 R10 2.70848 -0.00000 0.00003 -0.00004 -0.00001 2.70847 R11 2.04666 -0.00000 -0.00002 0.00003 0.00001 2.04668 R12 2.69393 0.00002 0.00006 -0.00009 -0.00002 2.69391 R13 2.69395 0.00003 0.00005 -0.00004 0.00001 2.69396 R14 2.80057 -0.00000 -0.00007 0.00006 -0.00001 2.80056 R15 2.73082 0.00001 -0.00003 0.00006 0.00003 2.73085 R16 2.70487 0.00000 0.00003 -0.00005 -0.00002 2.70485 R17 2.64092 -0.00001 -0.00000 0.00002 0.00002 2.64094 R18 2.70076 -0.00001 0.00002 -0.00004 -0.00002 2.70074 R19 2.05679 0.00000 -0.00000 0.00000 0.00000 2.05680 R20 2.58560 0.00000 0.00001 -0.00000 0.00001 2.58561 R21 2.05478 0.00000 -0.00001 0.00001 0.00000 2.05478 R22 2.68688 -0.00001 0.00000 -0.00002 -0.00002 2.68687 R23 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R24 2.59434 0.00001 -0.00001 0.00003 0.00002 2.59436 R25 2.05376 -0.00000 0.00001 -0.00001 -0.00000 2.05376 R26 2.04218 -0.00001 -0.00001 -0.00000 -0.00001 2.04217 R27 2.30760 -0.00000 0.00004 -0.00005 -0.00000 2.30759 R28 2.09275 0.00000 0.00001 0.00002 0.00003 2.09277 A1 2.09400 0.00000 0.00004 -0.00006 -0.00002 2.09398 A2 2.10729 -0.00000 -0.00004 0.00011 0.00007 2.10735 A3 2.08187 -0.00000 0.00000 -0.00005 -0.00005 2.08182 A4 2.11237 0.00000 0.00001 -0.00001 0.00000 2.11237 A5 2.06252 0.00000 -0.00001 0.00002 0.00001 2.06253 A6 2.10827 -0.00000 -0.00000 -0.00001 -0.00001 2.10825 A7 2.08535 -0.00000 -0.00003 0.00004 0.00001 2.08536 A8 2.10556 0.00000 0.00004 -0.00005 -0.00001 2.10555 A9 2.09221 0.00000 -0.00000 0.00000 0.00000 2.09221 A10 2.11488 0.00000 0.00002 -0.00003 -0.00001 2.11487 A11 2.08392 0.00000 -0.00004 0.00005 0.00001 2.08393 A12 2.08433 -0.00000 0.00003 -0.00003 -0.00000 2.08432 A13 2.12082 0.00001 0.00001 -0.00002 -0.00000 2.12081 A14 2.06538 -0.00001 -0.00001 0.00005 0.00004 2.06542 A15 2.09670 0.00000 -0.00001 -0.00003 -0.00004 2.09666 A16 2.03850 -0.00001 -0.00005 0.00007 0.00002 2.03851 A17 2.08254 0.00001 0.00003 0.00000 0.00003 2.08258 A18 2.16184 0.00000 0.00001 -0.00007 -0.00006 2.16178 A19 2.10307 -0.00001 -0.00007 0.00009 0.00002 2.10309 A20 2.06424 -0.00003 -0.00016 0.00004 -0.00012 2.06412 A21 2.11558 0.00003 0.00020 -0.00013 0.00008 2.11565 A22 2.07728 0.00000 0.00002 -0.00007 -0.00005 2.07723 A23 2.15873 0.00002 -0.00000 0.00007 0.00006 2.15880 A24 2.04691 -0.00002 -0.00002 0.00000 -0.00002 2.04689 A25 2.08659 0.00000 0.00001 0.00001 0.00002 2.08661 A26 2.09175 0.00001 0.00002 -0.00001 0.00001 2.09176 A27 2.10484 -0.00001 -0.00003 0.00000 -0.00002 2.10482 A28 2.13392 0.00001 -0.00001 0.00003 0.00002 2.13394 A29 2.07437 -0.00001 -0.00002 0.00002 0.00000 2.07437 A30 2.07487 -0.00001 0.00002 -0.00005 -0.00002 2.07484 A31 2.10941 0.00000 -0.00000 0.00001 0.00001 2.10942 A32 2.06385 0.00000 -0.00002 0.00004 0.00002 2.06388 A33 2.10992 -0.00001 0.00002 -0.00005 -0.00003 2.10989 A34 2.08725 -0.00000 -0.00001 0.00000 -0.00001 2.08723 A35 2.10353 -0.00000 0.00004 -0.00005 -0.00001 2.10351 A36 2.09241 0.00001 -0.00003 0.00005 0.00003 2.09244 A37 2.11867 0.00000 0.00001 -0.00000 0.00001 2.11868 A38 2.08195 0.00000 -0.00003 0.00003 0.00001 2.08196 A39 2.08255 -0.00000 0.00002 -0.00003 -0.00001 2.08254 A40 2.11237 0.00001 0.00001 -0.00000 0.00001 2.11238 A41 2.07075 0.00001 -0.00003 0.00007 0.00004 2.07078 A42 2.09990 -0.00001 0.00002 -0.00006 -0.00004 2.09986 A43 2.21466 -0.00002 0.00013 -0.00021 -0.00009 2.21457 A44 1.99935 0.00001 0.00001 0.00003 0.00004 1.99939 A45 2.06915 -0.00001 -0.00014 0.00019 0.00005 2.06920 D1 0.01084 -0.00001 0.00023 -0.00005 0.00017 0.01101 D2 -3.13871 0.00000 0.00006 0.00002 0.00007 -3.13864 D3 -3.12251 -0.00005 0.00018 0.00007 0.00025 -3.12226 D4 0.01112 -0.00003 0.00001 0.00014 0.00015 0.01127 D5 -0.02996 0.00002 -0.00041 0.00003 -0.00038 -0.03034 D6 3.13714 0.00005 -0.00015 0.00002 -0.00013 3.13701 D7 3.10351 0.00005 -0.00037 -0.00009 -0.00046 3.10306 D8 -0.01257 0.00009 -0.00011 -0.00010 -0.00021 -0.01278 D9 3.11765 0.00011 -0.00009 -0.00000 -0.00009 3.11756 D10 -0.01464 0.00002 -0.00004 -0.00009 -0.00013 -0.01477 D11 -0.01576 0.00007 -0.00013 0.00012 -0.00002 -0.01578 D12 3.13514 -0.00002 -0.00009 0.00003 -0.00006 3.13508 D13 0.00997 -0.00000 0.00010 0.00002 0.00012 0.01010 D14 3.13922 0.00001 -0.00006 0.00002 -0.00004 3.13918 D15 -3.12346 -0.00002 0.00028 -0.00005 0.00023 -3.12323 D16 0.00579 -0.00001 0.00011 -0.00005 0.00006 0.00586 D17 -0.01065 0.00001 -0.00023 0.00003 -0.00020 -0.01085 D18 3.11934 0.00000 -0.00020 -0.00006 -0.00026 3.11908 D19 -3.13999 0.00000 -0.00007 0.00003 -0.00004 -3.14003 D20 -0.01001 -0.00001 -0.00004 -0.00006 -0.00009 -0.01010 D21 -0.01008 -0.00000 0.00003 -0.00005 -0.00002 -0.01010 D22 3.10574 -0.00002 -0.00023 -0.00002 -0.00026 3.10548 D23 -3.14006 0.00001 -0.00000 0.00003 0.00003 -3.14003 D24 -0.02424 -0.00001 -0.00027 0.00006 -0.00020 -0.02444 D25 0.02980 -0.00001 0.00029 0.00002 0.00031 0.03011 D26 -3.13858 -0.00005 0.00002 0.00003 0.00005 -3.13853 D27 -3.08557 0.00001 0.00056 -0.00001 0.00055 -3.08502 D28 0.02924 -0.00003 0.00029 0.00000 0.00029 0.02953 D29 0.04580 -0.00025 0.00028 -0.00006 0.00022 0.04601 D30 -3.07001 0.00031 0.00130 0.00018 0.00147 -3.06854 D31 -3.06837 -0.00021 0.00056 -0.00007 0.00048 -3.06789 D32 0.09900 0.00035 0.00157 0.00016 0.00174 0.10074 D33 -0.05058 0.00025 -0.00021 0.00021 -0.00000 -0.05058 D34 3.11624 0.00023 -0.00001 0.00004 0.00003 3.11627 D35 3.06446 -0.00033 -0.00127 -0.00003 -0.00130 3.06316 D36 -0.05190 -0.00036 -0.00107 -0.00020 -0.00127 -0.05317 D37 -2.72271 -0.00213 0.00000 0.00000 -0.00000 -2.72271 D38 0.42640 -0.00029 0.00033 -0.00035 -0.00002 0.42638 D39 0.44485 -0.00155 0.00103 0.00024 0.00127 0.44612 D40 -2.68921 0.00028 0.00136 -0.00011 0.00125 -2.68797 D41 0.02242 -0.00009 -0.00002 -0.00020 -0.00022 0.02220 D42 -3.11843 -0.00005 0.00023 -0.00017 0.00006 -3.11837 D43 3.14040 -0.00007 -0.00021 -0.00004 -0.00025 3.14015 D44 -0.00046 -0.00003 0.00004 -0.00001 0.00003 -0.00042 D45 3.11676 0.00005 -0.00018 0.00018 -0.00000 3.11676 D46 -0.04395 0.00003 -0.00039 0.00050 0.00011 -0.04384 D47 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 D48 3.12247 0.00000 -0.00019 0.00034 0.00014 3.12261 D49 0.01080 -0.00007 0.00020 0.00003 0.00023 0.01103 D50 -3.14010 0.00002 0.00015 0.00012 0.00027 -3.13983 D51 -3.13154 -0.00011 -0.00005 0.00000 -0.00005 -3.13159 D52 0.00075 -0.00002 -0.00010 0.00009 -0.00001 0.00074 D53 -0.00030 0.00001 -0.00012 0.00002 -0.00011 -0.00040 D54 3.14090 -0.00001 -0.00011 0.00001 -0.00010 3.14080 D55 -3.14114 0.00006 0.00013 0.00005 0.00018 -3.14097 D56 0.00006 0.00004 0.00015 0.00004 0.00018 0.00024 D57 0.00150 0.00001 0.00015 -0.00003 0.00011 0.00161 D58 -3.14025 -0.00001 -0.00002 0.00003 0.00002 -3.14023 D59 -3.13970 0.00003 0.00013 -0.00003 0.00011 -3.13959 D60 0.00175 0.00001 -0.00003 0.00004 0.00001 0.00176 D61 -0.00199 -0.00001 -0.00009 0.00004 -0.00005 -0.00204 D62 -3.13968 -0.00001 -0.00009 -0.00001 -0.00010 -3.13978 D63 3.13976 -0.00000 0.00007 -0.00002 0.00005 3.13980 D64 0.00206 0.00001 0.00007 -0.00008 -0.00001 0.00206 D65 0.00123 0.00000 0.00001 -0.00003 -0.00002 0.00120 D66 -3.12093 0.00002 0.00022 -0.00036 -0.00014 -3.12107 D67 3.13892 -0.00001 0.00001 0.00002 0.00003 3.13895 D68 0.01676 0.00001 0.00022 -0.00031 -0.00008 0.01668 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004006 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-8.429884D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010518 0.008344 -0.008079 2 6 0 0.000384 0.050623 1.420524 3 6 0 1.175128 0.153803 2.114064 4 6 0 2.403328 0.232461 1.402261 5 6 0 2.433246 0.194064 0.030863 6 6 0 1.233070 0.061118 -0.741239 7 6 0 1.206319 0.012305 -2.165705 8 6 0 -0.035237 -0.031121 -2.864951 9 6 0 -1.264631 -0.088816 -2.107598 10 6 0 -1.215248 -0.073951 -0.711026 11 1 0 -2.147734 -0.119530 -0.151538 12 6 0 -2.517998 -0.161698 -2.790448 13 6 0 -2.572590 -0.177321 -4.157515 14 6 0 -1.366823 -0.122309 -4.908978 15 6 0 -0.142395 -0.051122 -4.292138 16 1 0 0.762076 0.009042 -4.880489 17 1 0 -1.415996 -0.133298 -5.994610 18 1 0 -3.528492 -0.231562 -4.670968 19 1 0 -3.426782 -0.204760 -2.194990 20 6 0 2.498125 -0.027176 -2.890954 21 8 0 2.704274 0.328389 -4.040832 22 1 0 3.343990 -0.433236 -2.302680 23 1 0 3.390939 0.291689 -0.465425 24 1 0 3.333874 0.335614 1.953823 25 1 0 1.175867 0.187658 3.199704 26 1 0 -0.952289 0.006208 1.942736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429271 0.000000 3 C 2.435242 1.368089 0.000000 4 C 2.804628 2.409884 1.421733 0.000000 5 C 2.451120 2.805451 2.433969 1.372261 0.000000 6 C 1.444583 2.488543 2.857394 2.448153 1.433261 7 C 2.477106 3.783753 4.282221 3.769838 2.522558 8 C 2.857251 4.286403 5.127355 4.921907 3.811805 9 C 2.447492 3.750647 4.881978 5.086870 4.281043 10 C 1.397241 2.456987 3.707681 4.201662 3.732793 11 H 2.145839 2.667348 4.031014 4.821862 4.595323 12 C 3.749393 4.911172 6.147598 6.477161 5.709745 13 C 4.880216 6.147087 7.313531 7.472536 6.537495 14 C 5.086791 6.477790 7.474013 7.360139 6.240405 15 C 4.286500 5.715352 6.543491 6.243981 5.038093 16 H 4.933282 6.347021 7.008233 6.497428 5.191187 17 H 6.150934 7.551436 8.517450 8.332750 7.157525 18 H 5.846044 7.045486 8.264938 8.502113 7.604650 19 H 4.061878 4.988249 6.314593 6.864515 6.281196 20 C 3.821716 4.983333 5.180084 4.302103 2.930899 21 O 4.871922 6.100376 6.344408 5.452250 4.082916 22 H 4.088142 5.027531 4.955421 3.880024 2.582321 23 H 3.443742 3.887259 3.403321 2.113560 1.083055 24 H 3.891159 3.387888 2.172306 1.086635 2.128131 25 H 3.424841 2.136824 1.086168 2.177032 3.409193 26 H 2.166245 1.087319 2.139402 3.406386 3.892607 6 7 8 9 10 6 C 0.000000 7 C 1.425553 0.000000 8 C 2.475331 1.425584 0.000000 9 C 2.850952 2.473700 1.445103 0.000000 10 C 2.452228 2.826220 2.456350 1.397524 0.000000 11 H 3.436600 3.914578 3.439923 2.146389 1.088409 12 C 4.280119 3.780360 2.487309 1.429170 2.455372 13 C 5.119654 4.275912 2.851361 2.433260 3.705584 14 C 4.915602 3.763606 2.441206 2.803444 4.200966 15 C 3.809644 2.518882 1.431344 2.456227 3.738435 16 H 4.166286 2.750893 2.167882 3.435992 4.615314 17 H 5.886702 4.643086 3.422237 3.890213 5.287730 18 H 6.180689 5.362299 3.937602 3.422910 4.588800 19 H 4.888590 4.638276 3.461442 2.167021 2.666485 20 C 2.495883 1.481994 2.533498 3.843927 4.306206 21 O 3.622595 2.420719 3.002809 4.434373 5.158696 22 H 2.671791 2.187900 3.449206 4.625589 4.842427 23 H 2.187609 2.782368 4.195308 4.951348 4.627199 24 H 3.428131 4.647744 5.891178 6.149920 5.288069 25 H 3.943388 5.368360 6.188269 5.848069 4.591261 26 H 3.461579 4.641003 4.894510 4.063470 2.667962 11 12 13 14 15 11 H 0.000000 12 C 2.665093 0.000000 13 C 4.028858 1.368246 0.000000 14 C 4.821107 2.411416 1.421829 0.000000 15 C 4.601156 2.812613 2.437191 1.372875 0.000000 16 H 5.553963 3.893111 3.417224 2.133137 1.080668 17 H 5.888729 3.388492 2.171305 1.086801 2.127728 18 H 4.726975 2.135962 1.086428 2.177476 3.411998 19 H 2.412245 1.087342 2.140538 3.408220 3.899851 20 C 5.394157 5.018933 5.228658 4.361112 2.989353 21 O 6.234519 5.392196 5.302326 4.186961 2.882830 22 H 5.906341 5.888511 6.205790 5.392702 4.032225 23 H 5.562781 6.366069 7.029593 6.523255 5.219741 24 H 5.889629 7.549823 8.514568 8.330923 7.158634 25 H 4.729853 7.046176 8.265156 8.503651 7.610685 26 H 2.414722 4.988253 6.314438 6.865446 6.287517 16 17 18 19 20 16 H 0.000000 17 H 2.450617 0.000000 18 H 4.302414 2.494860 0.000000 19 H 4.980376 4.299475 2.478211 0.000000 20 C 2.640725 4.996427 6.287316 5.968285 0.000000 21 O 2.139893 4.583343 6.289515 6.425048 1.221124 22 H 3.675186 6.031400 7.271897 6.775482 1.107448 23 H 5.146222 7.338878 8.114118 7.051183 2.604224 24 H 7.309488 9.271393 9.555188 7.950542 4.929701 25 H 8.092752 9.558043 9.179009 7.102189 6.236235 26 H 7.035300 7.952104 7.101721 4.825806 5.938941 21 22 23 24 25 21 O 0.000000 22 H 2.002619 0.000000 23 H 3.640932 1.975658 0.000000 24 H 6.027631 4.325396 2.420320 0.000000 25 H 7.401432 5.946637 4.283753 2.496218 0.000000 26 H 7.019782 6.055962 4.974371 4.298816 2.478293 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9703712 0.4426490 0.3045024 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6281892462 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000019 0.000183 0.000008 Rot= 1.000000 0.000024 0.000008 0.000044 Ang= 0.01 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) = -652.845265346 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005645 0.000000855 0.000011887 2 6 -0.000005169 -0.000000504 -0.000011694 3 6 0.000014119 -0.000000706 -0.000000841 4 6 -0.000009167 0.000002038 0.000013962 5 6 -0.000007476 -0.000000258 -0.000014152 6 6 0.000000290 -0.001563801 0.000057169 7 6 -0.000188923 0.001361465 -0.000398368 8 6 0.000007980 0.000001297 -0.000008809 9 6 -0.000012240 -0.000000888 0.000005505 10 6 0.000004147 -0.000000492 -0.000005678 11 1 -0.000000398 -0.000000100 0.000000773 12 6 0.000005766 0.000001209 0.000009588 13 6 0.000004904 0.000003449 -0.000009637 14 6 -0.000008473 -0.000002925 -0.000000260 15 6 0.000004268 -0.000003036 0.000009198 16 1 0.000000838 0.000001689 -0.000001958 17 1 0.000001376 0.000001010 -0.000000193 18 1 -0.000000681 -0.000000360 0.000001424 19 1 -0.000001078 -0.000001676 -0.000001141 20 6 0.000618317 0.002052388 0.000991178 21 8 -0.000422647 -0.001850375 -0.000650137 22 1 -0.000001435 0.000000693 -0.000000368 23 1 0.000000280 -0.000000301 0.000002380 24 1 0.000000983 -0.000000852 -0.000001799 25 1 -0.000001395 0.000000056 0.000000188 26 1 0.000001462 0.000000125 0.000001785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052388 RMS 0.000425183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002128066 RMS 0.000236464 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.70D-08 DEPred=-8.43D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.71D-03 DXMaxT set to 1.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00809 0.01362 0.01573 0.01654 0.01768 Eigenvalues --- 0.01857 0.01915 0.01961 0.02037 0.02074 Eigenvalues --- 0.02103 0.02150 0.02151 0.02180 0.02216 Eigenvalues --- 0.02257 0.02290 0.02439 0.02513 0.02588 Eigenvalues --- 0.02784 0.04836 0.13935 0.14037 0.14652 Eigenvalues --- 0.14878 0.15557 0.15772 0.15895 0.15997 Eigenvalues --- 0.16000 0.16203 0.18959 0.20692 0.21225 Eigenvalues --- 0.21585 0.22165 0.22206 0.23010 0.24117 Eigenvalues --- 0.24671 0.24975 0.29094 0.30322 0.32735 Eigenvalues --- 0.33498 0.35005 0.35127 0.35140 0.35183 Eigenvalues --- 0.35193 0.35230 0.35265 0.35566 0.35995 Eigenvalues --- 0.36237 0.38007 0.38385 0.39292 0.39807 Eigenvalues --- 0.40666 0.41340 0.44193 0.46023 0.48460 Eigenvalues --- 0.48734 0.49369 0.50185 0.52036 0.78802 Eigenvalues --- 0.844721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.04292897D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98196 0.00244 0.01560 Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70093 -0.00001 0.00000 -0.00002 -0.00002 2.70091 R2 2.72987 0.00001 -0.00000 0.00002 0.00002 2.72988 R3 2.64040 -0.00000 -0.00000 0.00000 0.00000 2.64041 R4 2.58531 0.00000 -0.00000 0.00002 0.00001 2.58533 R5 2.05473 -0.00000 -0.00000 -0.00000 -0.00000 2.05473 R6 2.68669 -0.00001 0.00000 -0.00002 -0.00002 2.68666 R7 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256 R8 2.59320 0.00001 0.00000 0.00002 0.00002 2.59322 R9 2.05344 -0.00000 -0.00000 -0.00000 -0.00000 2.05344 R10 2.70847 -0.00001 0.00000 -0.00003 -0.00003 2.70845 R11 2.04668 -0.00000 -0.00000 0.00000 0.00000 2.04668 R12 2.69391 0.00001 0.00000 -0.00000 0.00000 2.69391 R13 2.69396 -0.00000 0.00000 -0.00001 -0.00001 2.69396 R14 2.80056 -0.00000 -0.00000 0.00000 -0.00000 2.80056 R15 2.73085 0.00001 -0.00000 0.00002 0.00002 2.73087 R16 2.70485 -0.00000 0.00000 -0.00001 -0.00001 2.70484 R17 2.64094 -0.00001 -0.00000 -0.00001 -0.00001 2.64093 R18 2.70074 -0.00000 0.00000 -0.00001 -0.00001 2.70073 R19 2.05680 0.00000 -0.00000 0.00000 0.00000 2.05680 R20 2.58561 0.00001 0.00000 0.00001 0.00001 2.58562 R21 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R22 2.68687 -0.00001 0.00000 -0.00001 -0.00001 2.68685 R23 2.05305 -0.00000 -0.00000 0.00000 -0.00000 2.05305 R24 2.59436 0.00000 -0.00000 0.00001 0.00001 2.59436 R25 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R26 2.04217 0.00000 -0.00000 0.00000 0.00000 2.04217 R27 2.30759 0.00000 0.00000 -0.00000 0.00000 2.30759 R28 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A1 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A2 2.10735 -0.00000 -0.00000 0.00001 0.00001 2.10736 A3 2.08182 -0.00000 0.00000 -0.00001 -0.00001 2.08182 A4 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A5 2.06253 0.00000 -0.00000 0.00001 0.00001 2.06255 A6 2.10825 -0.00000 0.00000 -0.00002 -0.00002 2.10824 A7 2.08536 -0.00000 -0.00000 -0.00000 -0.00000 2.08536 A8 2.10555 -0.00000 0.00000 -0.00001 -0.00001 2.10554 A9 2.09221 0.00000 -0.00000 0.00001 0.00001 2.09222 A10 2.11487 0.00000 0.00000 0.00000 0.00000 2.11488 A11 2.08393 0.00000 -0.00000 0.00002 0.00001 2.08394 A12 2.08432 -0.00000 0.00000 -0.00002 -0.00001 2.08431 A13 2.12081 0.00000 0.00000 -0.00000 0.00000 2.12081 A14 2.06542 -0.00000 -0.00000 -0.00001 -0.00001 2.06540 A15 2.09666 0.00000 0.00000 0.00001 0.00001 2.09667 A16 2.03851 -0.00000 -0.00000 0.00000 -0.00000 2.03851 A17 2.08258 0.00001 0.00000 -0.00001 -0.00001 2.08257 A18 2.16178 -0.00001 0.00000 0.00001 0.00001 2.16180 A19 2.10309 -0.00001 -0.00000 0.00002 0.00002 2.10311 A20 2.06412 0.00001 -0.00001 0.00001 0.00000 2.06412 A21 2.11565 -0.00001 0.00001 -0.00003 -0.00002 2.11563 A22 2.07723 0.00001 0.00000 -0.00001 -0.00001 2.07723 A23 2.15880 -0.00001 -0.00000 0.00000 0.00000 2.15880 A24 2.04689 -0.00000 -0.00000 0.00000 0.00000 2.04689 A25 2.08661 -0.00000 0.00000 -0.00001 -0.00001 2.08660 A26 2.09176 -0.00000 0.00000 -0.00001 -0.00001 2.09175 A27 2.10482 0.00000 -0.00000 0.00002 0.00001 2.10483 A28 2.13394 0.00000 -0.00000 0.00001 0.00001 2.13395 A29 2.07437 -0.00000 -0.00000 -0.00001 -0.00001 2.07436 A30 2.07484 -0.00000 0.00000 -0.00001 -0.00000 2.07484 A31 2.10942 0.00000 -0.00000 0.00000 0.00000 2.10942 A32 2.06388 0.00000 -0.00000 0.00001 0.00001 2.06389 A33 2.10989 -0.00000 0.00000 -0.00001 -0.00001 2.10987 A34 2.08723 0.00000 -0.00000 0.00000 0.00000 2.08724 A35 2.10351 -0.00000 0.00000 -0.00001 -0.00001 2.10350 A36 2.09244 0.00000 -0.00000 0.00001 0.00001 2.09245 A37 2.11868 -0.00000 0.00000 -0.00000 -0.00000 2.11868 A38 2.08196 0.00000 -0.00000 0.00002 0.00001 2.08197 A39 2.08254 -0.00000 0.00000 -0.00001 -0.00001 2.08253 A40 2.11238 0.00000 0.00000 0.00000 0.00000 2.11238 A41 2.07078 -0.00000 -0.00000 0.00001 0.00001 2.07079 A42 2.09986 -0.00000 0.00000 -0.00001 -0.00001 2.09985 A43 2.21457 -0.00001 0.00001 -0.00001 -0.00000 2.21457 A44 1.99939 -0.00000 -0.00000 -0.00001 -0.00001 1.99938 A45 2.06920 -0.00000 -0.00001 0.00002 0.00001 2.06921 D1 0.01101 -0.00001 0.00001 -0.00001 0.00000 0.01102 D2 -3.13864 0.00000 0.00000 -0.00000 0.00000 -3.13864 D3 -3.12226 -0.00005 0.00001 -0.00001 -0.00000 -3.12227 D4 0.01127 -0.00003 -0.00000 -0.00000 -0.00001 0.01126 D5 -0.03034 0.00002 -0.00002 0.00001 -0.00001 -0.03035 D6 3.13701 0.00006 -0.00001 0.00003 0.00003 3.13704 D7 3.10306 0.00006 -0.00001 0.00001 -0.00000 3.10305 D8 -0.01278 0.00009 -0.00000 0.00004 0.00003 -0.01275 D9 3.11756 0.00010 -0.00000 -0.00001 -0.00002 3.11754 D10 -0.01477 0.00002 0.00000 -0.00001 -0.00001 -0.01478 D11 -0.01578 0.00007 -0.00001 -0.00002 -0.00002 -0.01580 D12 3.13508 -0.00002 -0.00000 -0.00001 -0.00001 3.13506 D13 0.01010 -0.00000 0.00000 0.00001 0.00001 0.01010 D14 3.13918 0.00001 -0.00000 -0.00001 -0.00001 3.13917 D15 -3.12323 -0.00002 0.00001 0.00000 0.00001 -3.12322 D16 0.00586 -0.00001 0.00001 -0.00001 -0.00001 0.00585 D17 -0.01085 0.00001 -0.00001 -0.00001 -0.00002 -0.01087 D18 3.11908 0.00000 -0.00001 0.00002 0.00001 3.11909 D19 -3.14003 0.00000 -0.00000 0.00001 0.00000 -3.14003 D20 -0.01010 -0.00001 -0.00000 0.00003 0.00003 -0.01008 D21 -0.01010 -0.00000 0.00000 0.00001 0.00001 -0.01009 D22 3.10548 -0.00002 -0.00001 0.00002 0.00001 3.10549 D23 -3.14003 0.00001 -0.00000 -0.00001 -0.00001 -3.14004 D24 -0.02444 -0.00001 -0.00001 -0.00000 -0.00001 -0.02446 D25 0.03011 -0.00001 0.00001 -0.00001 0.00000 0.03011 D26 -3.13853 -0.00005 0.00000 -0.00004 -0.00004 -3.13857 D27 -3.08502 0.00000 0.00002 -0.00002 0.00000 -3.08502 D28 0.02953 -0.00003 0.00001 -0.00005 -0.00004 0.02949 D29 0.04601 -0.00025 0.00001 -0.00004 -0.00002 0.04599 D30 -3.06854 0.00030 0.00005 -0.00001 0.00004 -3.06850 D31 -3.06789 -0.00022 0.00002 -0.00001 0.00001 -3.06788 D32 0.10074 0.00033 0.00006 0.00002 0.00008 0.10082 D33 -0.05058 0.00025 -0.00001 0.00002 0.00001 -0.05058 D34 3.11627 0.00022 -0.00000 0.00003 0.00002 3.11629 D35 3.06316 -0.00031 -0.00005 -0.00001 -0.00006 3.06310 D36 -0.05317 -0.00035 -0.00004 -0.00000 -0.00004 -0.05321 D37 -2.72271 -0.00213 0.00000 0.00000 -0.00000 -2.72271 D38 0.42638 -0.00028 0.00002 -0.00003 -0.00001 0.42638 D39 0.44612 -0.00158 0.00004 0.00003 0.00006 0.44619 D40 -2.68797 0.00028 0.00006 0.00000 0.00006 -2.68791 D41 0.02220 -0.00009 0.00000 0.00000 0.00000 0.02221 D42 -3.11837 -0.00005 0.00001 -0.00001 0.00000 -3.11837 D43 3.14015 -0.00006 -0.00001 -0.00000 -0.00001 3.14013 D44 -0.00042 -0.00002 0.00000 -0.00001 -0.00001 -0.00044 D45 3.11676 0.00005 -0.00001 0.00001 0.00000 3.11676 D46 -0.04384 0.00003 -0.00002 -0.00001 -0.00004 -0.04387 D47 0.00002 0.00002 0.00000 0.00002 0.00002 0.00004 D48 3.12261 -0.00000 -0.00001 -0.00000 -0.00002 3.12259 D49 0.01103 -0.00007 0.00001 -0.00000 0.00000 0.01103 D50 -3.13983 0.00002 0.00000 -0.00001 -0.00001 -3.13983 D51 -3.13159 -0.00011 -0.00000 0.00001 0.00000 -3.13159 D52 0.00074 -0.00002 -0.00001 0.00000 -0.00001 0.00073 D53 -0.00040 0.00001 -0.00001 -0.00001 -0.00001 -0.00042 D54 3.14080 -0.00000 -0.00000 -0.00002 -0.00003 3.14077 D55 -3.14097 0.00005 0.00000 -0.00002 -0.00001 -3.14098 D56 0.00024 0.00003 0.00001 -0.00003 -0.00003 0.00021 D57 0.00161 0.00000 0.00001 0.00002 0.00003 0.00164 D58 -3.14023 -0.00001 -0.00000 -0.00001 -0.00001 -3.14024 D59 -3.13959 0.00002 0.00001 0.00004 0.00005 -3.13954 D60 0.00176 0.00001 -0.00000 0.00001 0.00001 0.00176 D61 -0.00204 -0.00001 -0.00000 -0.00002 -0.00002 -0.00206 D62 -3.13978 -0.00000 -0.00000 0.00001 0.00001 -3.13978 D63 3.13980 -0.00000 0.00000 0.00001 0.00001 3.13982 D64 0.00206 0.00001 0.00000 0.00004 0.00004 0.00210 D65 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D66 -3.12107 0.00002 0.00002 0.00002 0.00004 -3.12103 D67 3.13895 -0.00001 -0.00000 -0.00003 -0.00003 3.13892 D68 0.01668 0.00001 0.00001 -0.00001 0.00001 0.01668 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-3.239859D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4446 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3972 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3681 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4217 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3723 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4333 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0831 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4256 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4256 -DE/DX = 0.0 ! ! R14 R(7,20) 1.482 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4313 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3975 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4292 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3682 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4218 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3729 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0868 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0807 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2211 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1074 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9762 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.7425 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2797 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0298 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.1745 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.794 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4825 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.6391 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.8746 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1734 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4003 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.423 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5137 -DE/DX = 0.0 ! ! A14 A(4,5,23) 118.3397 -DE/DX = 0.0 ! ! A15 A(6,5,23) 120.1298 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.7982 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.3229 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.8612 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.4981 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.2653 -DE/DX = 0.0 ! ! A21 A(8,7,20) 121.218 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.0167 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.69 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.2783 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5537 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.8489 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.5973 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2658 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8524 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8797 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.861 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2514 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8876 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.5897 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.5224 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.8879 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.3915 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.2873 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.3209 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0306 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.6472 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.3132 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.8856 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.5565 -DE/DX = 0.0 ! ! A45 A(21,20,22) 118.5565 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.6309 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.8308 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -178.8925 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) 0.6458 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.7385 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.7373 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) 177.792 -DE/DX = 0.0001 ! ! D8 D(10,1,6,7) -0.7322 -DE/DX = 0.0001 ! ! D9 D(2,1,10,9) 178.6229 -DE/DX = 0.0001 ! ! D10 D(2,1,10,11) -0.8465 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.9039 -DE/DX = 0.0001 ! ! D12 D(6,1,10,11) 179.6267 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.5785 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.8618 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -178.9478 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.3356 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.6217 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 178.7101 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.9107 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.5789 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.5787 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 177.9311 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.9104 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.4006 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 1.725 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8246 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) -176.7585 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.6919 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 2.6364 -DE/DX = -0.0003 ! ! D30 D(1,6,7,20) -175.8144 -DE/DX = 0.0003 ! ! D31 D(5,6,7,8) -175.7772 -DE/DX = -0.0002 ! ! D32 D(5,6,7,20) 5.772 -DE/DX = 0.0003 ! ! D33 D(6,7,8,9) -2.8983 -DE/DX = 0.0003 ! ! D34 D(6,7,8,15) 178.549 -DE/DX = 0.0002 ! ! D35 D(20,7,8,9) 175.5062 -DE/DX = -0.0003 ! ! D36 D(20,7,8,15) -3.0465 -DE/DX = -0.0003 ! ! D37 D(6,7,20,21) -156.0 -DE/DX = -0.0021 ! ! D38 D(6,7,20,22) 24.4299 -DE/DX = -0.0003 ! ! D39 D(8,7,20,21) 25.5609 -DE/DX = -0.0016 ! ! D40 D(8,7,20,22) -154.0092 -DE/DX = 0.0003 ! ! D41 D(7,8,9,10) 1.272 -DE/DX = -0.0001 ! ! D42 D(7,8,9,12) -178.6695 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) 179.9172 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) -0.0243 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 178.5772 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) -2.5117 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 0.0011 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.9122 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.632 -DE/DX = -0.0001 ! ! D50 D(8,9,10,11) -179.8988 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.427 -DE/DX = -0.0001 ! ! D52 D(12,9,10,11) 0.0423 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.0232 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.9547 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.9641 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) 0.0138 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.0922 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9221 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.8852 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.1006 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.1167 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.8964 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.8975 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.1178 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.069 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.8241 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.8486 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.9555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00874713 RMS(Int)= 0.00575632 Iteration 2 RMS(Cart)= 0.00018947 RMS(Int)= 0.00575295 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00575295 Iteration 1 RMS(Cart)= 0.00372467 RMS(Int)= 0.00244910 Iteration 2 RMS(Cart)= 0.00158667 RMS(Int)= 0.00273211 Iteration 3 RMS(Cart)= 0.00067582 RMS(Int)= 0.00299653 Iteration 4 RMS(Cart)= 0.00028786 RMS(Int)= 0.00312823 Iteration 5 RMS(Cart)= 0.00012261 RMS(Int)= 0.00318727 Iteration 6 RMS(Cart)= 0.00005222 RMS(Int)= 0.00321291 Iteration 7 RMS(Cart)= 0.00002224 RMS(Int)= 0.00322392 Iteration 8 RMS(Cart)= 0.00000948 RMS(Int)= 0.00322863 Iteration 9 RMS(Cart)= 0.00000404 RMS(Int)= 0.00323064 Iteration 10 RMS(Cart)= 0.00000172 RMS(Int)= 0.00323149 Iteration 11 RMS(Cart)= 0.00000073 RMS(Int)= 0.00323186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010507 0.003820 -0.008985 2 6 0 0.000746 0.054328 1.419329 3 6 0 1.175822 0.159742 2.112002 4 6 0 2.403975 0.232636 1.399476 5 6 0 2.433595 0.185814 0.028310 6 6 0 1.233077 0.049630 -0.742632 7 6 0 1.205480 -0.010685 -2.166541 8 6 0 -0.036284 -0.043668 -2.865758 9 6 0 -1.265697 -0.094492 -2.107994 10 6 0 -1.215748 -0.077817 -0.711362 11 1 0 -2.148284 -0.117321 -0.151490 12 6 0 -2.519635 -0.160219 -2.790505 13 6 0 -2.574691 -0.174534 -4.157602 14 6 0 -1.368878 -0.125181 -4.909428 15 6 0 -0.143866 -0.061417 -4.292912 16 1 0 0.760810 -0.006300 -4.881445 17 1 0 -1.418444 -0.134947 -5.995054 18 1 0 -3.531040 -0.223040 -4.670799 19 1 0 -3.428506 -0.198125 -2.194828 20 6 0 2.496939 -0.038075 -2.892969 21 8 0 2.718385 0.404509 -4.009606 22 1 0 3.345555 -0.440629 -2.306249 23 1 0 3.391379 0.278420 -0.468764 24 1 0 3.334791 0.337689 1.950222 25 1 0 1.176828 0.200152 3.197419 26 1 0 -0.951915 0.015128 1.941981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429251 0.000000 3 C 2.435215 1.368105 0.000000 4 C 2.804611 2.409917 1.421748 0.000000 5 C 2.451151 2.805526 2.434018 1.372285 0.000000 6 C 1.444589 2.488521 2.857330 2.448085 1.433227 7 C 2.476667 3.783394 4.282038 3.769890 2.522746 8 C 2.857284 4.286368 5.127248 4.921731 3.811639 9 C 2.447653 3.750738 4.882009 5.086831 4.281019 10 C 1.397356 2.457064 3.707752 4.201716 3.732870 11 H 2.145944 2.667445 4.031109 4.821932 4.595414 12 C 3.749598 4.911319 6.147630 6.477053 5.709636 13 C 4.880356 6.147147 7.313414 7.472217 6.537174 14 C 5.086861 6.477751 7.473764 7.359669 6.239934 15 C 4.286498 5.715243 6.543195 6.243496 5.037597 16 H 4.933142 6.346741 7.007717 6.496695 5.190454 17 H 6.150981 7.551358 8.517125 8.332172 7.156955 18 H 5.846207 7.045574 8.264833 8.501782 7.604319 19 H 4.062193 4.988550 6.314799 6.864577 6.281241 20 C 3.821832 4.983516 5.180175 4.301978 2.930531 21 O 4.859256 6.081244 6.317713 5.420937 4.053850 22 H 4.091223 5.031169 4.958743 3.882301 2.583461 23 H 3.443781 3.887353 3.403400 2.113619 1.083056 24 H 3.891141 3.387920 2.172323 1.086635 2.128137 25 H 3.424812 2.136829 1.086170 2.177049 3.409240 26 H 2.166252 1.087319 2.139412 3.406408 3.892678 6 7 8 9 10 6 C 0.000000 7 C 1.425453 0.000000 8 C 2.475408 1.425472 0.000000 9 C 2.851115 2.473291 1.445076 0.000000 10 C 2.452339 2.825668 2.456365 1.397625 0.000000 11 H 3.436702 3.914018 3.439945 2.146483 1.088412 12 C 4.280265 3.779970 2.487223 1.429162 2.455555 13 C 5.119704 4.275613 2.851228 2.433263 3.705759 14 C 4.915579 3.763490 2.441114 2.803501 4.201125 15 C 3.809565 2.518881 1.431313 2.456311 3.738543 16 H 4.166045 2.751083 2.167890 3.436064 4.615353 17 H 5.886643 4.643052 3.422162 3.890271 5.287887 18 H 6.180749 5.361999 3.937470 3.422905 4.588988 19 H 4.888826 4.637862 3.461384 2.167032 2.666729 20 C 2.495794 1.481997 2.533375 3.844060 4.306395 21 O 3.606272 2.420363 3.016198 4.442751 5.156399 22 H 2.673540 2.187302 3.450719 4.628473 4.845698 23 H 2.187605 2.782837 4.195020 4.951211 4.627244 24 H 3.428067 4.647910 5.890947 6.149829 5.288108 25 H 3.943327 5.368178 6.188151 5.848090 4.591324 26 H 3.461579 4.640578 4.894507 4.063591 2.668047 11 12 13 14 15 11 H 0.000000 12 C 2.665360 0.000000 13 C 4.029148 1.368280 0.000000 14 C 4.821360 2.411494 1.421853 0.000000 15 C 4.601325 2.812697 2.437215 1.372884 0.000000 16 H 5.554064 3.893204 3.417282 2.133186 1.080670 17 H 5.888991 3.388568 2.171337 1.086801 2.127732 18 H 4.727298 2.135976 1.086429 2.177491 3.412019 19 H 2.412619 1.087343 2.140569 3.408290 3.899937 20 C 5.394449 5.019106 5.228704 4.360990 2.989019 21 O 6.232321 5.407585 5.326711 4.218527 2.913731 22 H 5.910142 5.891824 6.208674 5.394620 4.033199 23 H 5.562836 6.365766 7.028989 6.522456 5.218961 24 H 5.889681 7.549617 8.514099 8.330279 7.158007 25 H 4.729942 7.046201 8.265024 8.503378 7.610368 26 H 2.414842 4.988479 6.314609 6.865519 6.287503 16 17 18 19 20 16 H 0.000000 17 H 2.450678 0.000000 18 H 4.302479 2.494890 0.000000 19 H 4.980469 4.299542 2.478218 0.000000 20 C 2.639922 4.996252 6.287402 5.968577 0.000000 21 O 2.181964 4.620213 6.315561 6.437457 1.221391 22 H 3.674396 6.032944 7.275026 6.779317 1.107448 23 H 5.145164 7.337926 8.113473 7.051045 2.603260 24 H 7.308583 9.270601 9.554684 7.950518 4.929472 25 H 8.092202 9.557682 9.178887 7.102398 6.236367 26 H 7.035128 7.952151 7.101935 4.826197 5.939206 21 22 23 24 25 21 O 0.000000 22 H 2.002255 0.000000 23 H 3.606436 1.973697 0.000000 24 H 5.991993 4.327060 2.420374 0.000000 25 H 7.372881 5.950155 4.283838 2.496241 0.000000 26 H 7.003150 6.059985 4.974457 4.298833 2.478287 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9686913 0.4429172 0.3046932 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5212087952 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000430 -0.008419 0.001981 Rot= 0.999997 -0.001354 0.000230 -0.001883 Ang= -0.27 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) = -652.844512889 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287945 0.000114438 -0.000166678 2 6 0.000049821 0.000020724 -0.000003289 3 6 0.000004180 0.000012619 -0.000033841 4 6 0.000045363 -0.000011561 -0.000014142 5 6 0.000079958 -0.000251448 0.000048317 6 6 0.000112540 -0.002522848 -0.000143224 7 6 -0.001654101 0.000838051 -0.001433231 8 6 0.000041178 -0.000384025 0.000494335 9 6 -0.000042369 0.000074019 0.000113798 10 6 0.000038113 0.000124090 0.000003718 11 1 0.000013311 -0.000070818 -0.000009901 12 6 -0.000016475 -0.000002935 -0.000092778 13 6 0.000023941 0.000020043 0.000155210 14 6 0.000357117 -0.000017717 -0.000252622 15 6 0.000152081 -0.000351039 0.000366844 16 1 0.000252775 0.000131604 -0.000250450 17 1 -0.000005322 0.000038954 0.000007227 18 1 0.000028631 0.000000570 -0.000015960 19 1 0.000000286 -0.000014268 -0.000010236 20 6 0.003672410 0.010703044 0.004244019 21 8 -0.002336522 -0.005427058 -0.001898462 22 1 -0.000563247 -0.003071385 -0.001120144 23 1 0.000035630 0.000023657 0.000030206 24 1 -0.000002525 0.000019894 -0.000006808 25 1 0.000000776 0.000000416 0.000000328 26 1 0.000000396 0.000002977 -0.000012236 ------------------------------------------------------------------- Cartesian Forces: Max 0.010703044 RMS 0.001635977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006116721 RMS 0.000834027 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00810 0.01362 0.01574 0.01654 0.01768 Eigenvalues --- 0.01857 0.01915 0.01961 0.02037 0.02074 Eigenvalues --- 0.02103 0.02150 0.02151 0.02180 0.02216 Eigenvalues --- 0.02257 0.02290 0.02439 0.02513 0.02588 Eigenvalues --- 0.02784 0.04847 0.13934 0.14036 0.14653 Eigenvalues --- 0.14878 0.15557 0.15772 0.15895 0.15997 Eigenvalues --- 0.16000 0.16204 0.18959 0.20691 0.21225 Eigenvalues --- 0.21582 0.22166 0.22204 0.23010 0.24116 Eigenvalues --- 0.24669 0.24976 0.29090 0.30327 0.32735 Eigenvalues --- 0.33496 0.35005 0.35127 0.35140 0.35183 Eigenvalues --- 0.35193 0.35230 0.35265 0.35567 0.35995 Eigenvalues --- 0.36236 0.38008 0.38384 0.39292 0.39805 Eigenvalues --- 0.40666 0.41340 0.44191 0.46020 0.48459 Eigenvalues --- 0.48734 0.49368 0.50184 0.52032 0.78789 Eigenvalues --- 0.844711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.33418230D-04 EMin= 8.10149696D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01355997 RMS(Int)= 0.00053887 Iteration 2 RMS(Cart)= 0.00051889 RMS(Int)= 0.00012394 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00012394 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70089 -0.00001 0.00000 0.00006 0.00006 2.70095 R2 2.72988 0.00024 0.00000 -0.00056 -0.00056 2.72932 R3 2.64062 0.00015 0.00000 0.00032 0.00031 2.64093 R4 2.58534 0.00006 0.00000 0.00031 0.00031 2.58566 R5 2.05474 -0.00001 0.00000 0.00001 0.00001 2.05475 R6 2.68671 0.00003 0.00000 0.00061 0.00061 2.68733 R7 2.05256 0.00000 0.00000 0.00004 0.00004 2.05261 R8 2.59324 -0.00005 0.00000 -0.00034 -0.00034 2.59291 R9 2.05344 -0.00000 0.00000 -0.00003 -0.00003 2.05342 R10 2.70841 0.00007 0.00000 -0.00030 -0.00030 2.70811 R11 2.04668 0.00002 0.00000 0.00062 0.00062 2.04730 R12 2.69371 -0.00038 0.00000 -0.00334 -0.00334 2.69038 R13 2.69375 -0.00113 0.00000 -0.00270 -0.00270 2.69106 R14 2.80057 0.00003 0.00000 0.00250 0.00250 2.80306 R15 2.73080 -0.00037 0.00000 -0.00005 -0.00005 2.73075 R16 2.70479 -0.00022 0.00000 0.00023 0.00023 2.70502 R17 2.64113 -0.00003 0.00000 0.00025 0.00025 2.64138 R18 2.70072 0.00003 0.00000 0.00035 0.00035 2.70108 R19 2.05680 -0.00001 0.00000 -0.00006 -0.00006 2.05674 R20 2.58567 0.00015 0.00000 -0.00014 -0.00014 2.58553 R21 2.05478 -0.00001 0.00000 -0.00001 -0.00001 2.05477 R22 2.68691 0.00022 0.00000 0.00080 0.00080 2.68771 R23 2.05305 -0.00002 0.00000 -0.00000 -0.00000 2.05305 R24 2.59438 -0.00027 0.00000 -0.00084 -0.00084 2.59354 R25 2.05376 -0.00001 0.00000 -0.00007 -0.00007 2.05368 R26 2.04217 0.00035 0.00000 0.00068 0.00068 2.04285 R27 2.30810 -0.00065 0.00000 -0.00203 -0.00203 2.30607 R28 2.09277 0.00009 0.00000 0.00203 0.00203 2.09480 A1 2.09397 -0.00019 0.00000 -0.00219 -0.00219 2.09178 A2 2.10734 0.00006 0.00000 0.00253 0.00253 2.10988 A3 2.08183 0.00013 0.00000 -0.00032 -0.00033 2.08150 A4 2.11233 0.00004 0.00000 -0.00009 -0.00009 2.11224 A5 2.06257 -0.00003 0.00000 0.00031 0.00031 2.06288 A6 2.10824 -0.00001 0.00000 -0.00021 -0.00021 2.10804 A7 2.08537 0.00009 0.00000 0.00148 0.00148 2.08685 A8 2.10553 -0.00004 0.00000 -0.00070 -0.00070 2.10483 A9 2.09221 -0.00004 0.00000 -0.00077 -0.00077 2.09144 A10 2.11490 -0.00002 0.00000 -0.00101 -0.00101 2.11388 A11 2.08393 0.00001 0.00000 0.00001 0.00001 2.08395 A12 2.08430 0.00000 0.00000 0.00099 0.00099 2.08529 A13 2.12073 -0.00007 0.00000 -0.00125 -0.00126 2.11947 A14 2.06548 -0.00001 0.00000 0.00298 0.00298 2.06846 A15 2.09670 0.00008 0.00000 -0.00175 -0.00175 2.09496 A16 2.03859 0.00015 0.00000 0.00317 0.00317 2.04176 A17 2.08208 -0.00038 0.00000 0.00029 0.00029 2.08237 A18 2.16224 0.00022 0.00000 -0.00347 -0.00346 2.15878 A19 2.10346 0.00024 0.00000 0.00145 0.00143 2.10489 A20 2.06411 0.00131 0.00000 0.00059 0.00057 2.06468 A21 2.11561 -0.00155 0.00000 -0.00204 -0.00205 2.11356 A22 2.07683 0.00050 0.00000 -0.00019 -0.00019 2.07665 A23 2.15898 -0.00102 0.00000 -0.00157 -0.00157 2.15742 A24 2.04707 0.00053 0.00000 0.00172 0.00172 2.04879 A25 2.08654 -0.00030 0.00000 -0.00024 -0.00025 2.08629 A26 2.09168 -0.00030 0.00000 -0.00164 -0.00164 2.09004 A27 2.10497 0.00060 0.00000 0.00189 0.00189 2.10686 A28 2.13390 -0.00016 0.00000 -0.00053 -0.00054 2.13336 A29 2.07436 0.00008 0.00000 0.00038 0.00038 2.07474 A30 2.07485 0.00007 0.00000 0.00019 0.00020 2.07504 A31 2.10939 -0.00009 0.00000 0.00012 0.00012 2.10951 A32 2.06390 0.00005 0.00000 0.00006 0.00006 2.06396 A33 2.10989 0.00003 0.00000 -0.00018 -0.00018 2.10971 A34 2.08727 0.00017 0.00000 0.00111 0.00111 2.08838 A35 2.10348 -0.00006 0.00000 -0.00036 -0.00036 2.10313 A36 2.09243 -0.00011 0.00000 -0.00075 -0.00075 2.09168 A37 2.11867 -0.00020 0.00000 -0.00104 -0.00104 2.11763 A38 2.08197 0.00010 0.00000 0.00009 0.00009 2.08206 A39 2.08253 0.00010 0.00000 0.00095 0.00095 2.08349 A40 2.11228 -0.00011 0.00000 -0.00026 -0.00026 2.11202 A41 2.07084 0.00012 0.00000 0.00140 0.00140 2.07224 A42 2.09993 -0.00002 0.00000 -0.00119 -0.00119 2.09873 A43 2.21358 -0.00104 0.00000 -0.00308 -0.00393 2.20966 A44 1.99851 0.00091 0.00000 0.00172 0.00087 1.99938 A45 2.06820 0.00073 0.00000 0.00679 0.00595 2.07414 D1 0.01170 -0.00004 0.00000 -0.00244 -0.00244 0.00926 D2 -3.13875 -0.00000 0.00000 -0.00145 -0.00145 -3.14020 D3 -3.11984 -0.00013 0.00000 -0.00384 -0.00383 -3.12367 D4 0.01290 -0.00010 0.00000 -0.00285 -0.00284 0.01005 D5 -0.03146 0.00008 0.00000 0.00393 0.00393 -0.02753 D6 3.13435 0.00014 0.00000 0.00421 0.00421 3.13856 D7 3.10023 0.00017 0.00000 0.00532 0.00532 3.10555 D8 -0.01715 0.00024 0.00000 0.00561 0.00560 -0.01154 D9 3.11240 0.00026 0.00000 0.00355 0.00355 3.11595 D10 -0.01565 0.00000 0.00000 -0.00026 -0.00026 -0.01590 D11 -0.01921 0.00017 0.00000 0.00218 0.00217 -0.01704 D12 3.13593 -0.00009 0.00000 -0.00163 -0.00163 3.13430 D13 0.01026 -0.00002 0.00000 -0.00061 -0.00061 0.00965 D14 3.13887 0.00001 0.00000 0.00043 0.00043 3.13930 D15 -3.12225 -0.00006 0.00000 -0.00163 -0.00162 -3.12387 D16 0.00637 -0.00003 0.00000 -0.00059 -0.00059 0.00577 D17 -0.01141 0.00003 0.00000 0.00201 0.00201 -0.00940 D18 3.11895 0.00000 0.00000 0.00144 0.00144 3.12039 D19 -3.14013 0.00001 0.00000 0.00098 0.00099 -3.13914 D20 -0.00976 -0.00003 0.00000 0.00042 0.00042 -0.00934 D21 -0.01001 0.00001 0.00000 -0.00029 -0.00029 -0.01030 D22 3.10641 -0.00006 0.00000 -0.00115 -0.00115 3.10526 D23 -3.14037 0.00004 0.00000 0.00028 0.00028 -3.14009 D24 -0.02395 -0.00003 0.00000 -0.00058 -0.00058 -0.02453 D25 0.03084 -0.00006 0.00000 -0.00260 -0.00260 0.02825 D26 -3.13619 -0.00014 0.00000 -0.00283 -0.00283 -3.13902 D27 -3.08514 0.00001 0.00000 -0.00179 -0.00179 -3.08693 D28 0.03102 -0.00007 0.00000 -0.00203 -0.00203 0.02899 D29 0.05827 -0.00060 0.00000 -0.00977 -0.00978 0.04850 D30 -3.08317 0.00037 0.00000 0.00056 0.00057 -3.08260 D31 -3.05728 -0.00052 0.00000 -0.00957 -0.00957 -3.06686 D32 0.08446 0.00044 0.00000 0.00077 0.00078 0.08524 D33 -0.06289 0.00055 0.00000 0.00632 0.00632 -0.05657 D34 3.10557 0.00049 0.00000 0.00801 0.00801 3.11358 D35 3.07854 -0.00045 0.00000 -0.00433 -0.00432 3.07422 D36 -0.03618 -0.00050 0.00000 -0.00264 -0.00263 -0.03881 D37 -2.61800 -0.00612 0.00000 0.00000 0.00000 -2.61799 D38 0.43997 0.00265 0.00000 0.07862 0.07863 0.51861 D39 0.52375 -0.00515 0.00000 0.01041 0.01041 0.53415 D40 -2.70147 0.00362 0.00000 0.08904 0.08904 -2.61243 D41 0.02671 -0.00017 0.00000 0.00134 0.00134 0.02805 D42 -3.11569 -0.00009 0.00000 0.00133 0.00133 -3.11436 D43 -3.14003 -0.00014 0.00000 -0.00030 -0.00029 -3.14033 D44 0.00075 -0.00006 0.00000 -0.00030 -0.00030 0.00044 D45 3.11438 0.00011 0.00000 -0.00182 -0.00182 3.11255 D46 -0.04540 -0.00000 0.00000 -0.00463 -0.00463 -0.05003 D47 -0.00077 0.00006 0.00000 -0.00013 -0.00013 -0.00090 D48 3.12264 -0.00006 0.00000 -0.00294 -0.00294 3.11970 D49 0.01439 -0.00019 0.00000 -0.00567 -0.00567 0.00872 D50 -3.14075 0.00006 0.00000 -0.00186 -0.00186 3.14057 D51 -3.12639 -0.00027 0.00000 -0.00566 -0.00566 -3.13205 D52 0.00166 -0.00002 0.00000 -0.00185 -0.00185 -0.00019 D53 -0.00113 0.00003 0.00000 0.00051 0.00051 -0.00062 D54 3.14089 -0.00001 0.00000 -0.00029 -0.00029 3.14060 D55 3.13964 0.00011 0.00000 0.00050 0.00050 3.14014 D56 -0.00152 0.00007 0.00000 -0.00030 -0.00030 -0.00182 D57 0.00147 0.00002 0.00000 -0.00028 -0.00028 0.00119 D58 -3.13993 -0.00000 0.00000 -0.00031 -0.00031 -3.14024 D59 -3.14057 0.00005 0.00000 0.00055 0.00055 -3.14002 D60 0.00122 0.00004 0.00000 0.00052 0.00052 0.00174 D61 -0.00149 -0.00002 0.00000 -0.00017 -0.00017 -0.00166 D62 -3.13962 0.00002 0.00000 0.00047 0.00047 -3.13915 D63 3.13991 -0.00000 0.00000 -0.00014 -0.00014 3.13977 D64 0.00178 0.00004 0.00000 0.00050 0.00050 0.00227 D65 0.00114 -0.00002 0.00000 0.00037 0.00037 0.00151 D66 -3.12196 0.00010 0.00000 0.00320 0.00319 -3.11877 D67 3.13927 -0.00006 0.00000 -0.00027 -0.00027 3.13901 D68 0.01617 0.00005 0.00000 0.00256 0.00256 0.01872 Item Value Threshold Converged? Maximum Force 0.003443 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.116574 0.001800 NO RMS Displacement 0.013625 0.001200 NO Predicted change in Energy=-2.708972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013417 0.009833 -0.006177 2 6 0 0.000881 0.058455 1.422207 3 6 0 1.177820 0.160285 2.112575 4 6 0 2.405994 0.230672 1.399187 5 6 0 2.433072 0.187233 0.028035 6 6 0 1.229938 0.056964 -0.739547 7 6 0 1.202551 0.004018 -2.161984 8 6 0 -0.036817 -0.035044 -2.862231 9 6 0 -1.266866 -0.091616 -2.105958 10 6 0 -1.218429 -0.072749 -0.709168 11 1 0 -2.151260 -0.114843 -0.150041 12 6 0 -2.518598 -0.165145 -2.792106 13 6 0 -2.569731 -0.182099 -4.159250 14 6 0 -1.362572 -0.127371 -4.909340 15 6 0 -0.140036 -0.055573 -4.289790 16 1 0 0.765346 0.006521 -4.877197 17 1 0 -1.410159 -0.138880 -5.995000 18 1 0 -3.524532 -0.236830 -4.674697 19 1 0 -3.428989 -0.207600 -2.199070 20 6 0 2.494839 -0.022942 -2.889648 21 8 0 2.712256 0.425782 -4.003451 22 1 0 3.326116 -0.502318 -2.334670 23 1 0 3.389019 0.278502 -0.473520 24 1 0 3.337527 0.331490 1.949485 25 1 0 1.180516 0.198841 3.198080 26 1 0 -0.950583 0.019832 1.947092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429283 0.000000 3 C 2.435323 1.368271 0.000000 4 C 2.806665 2.411381 1.422072 0.000000 5 C 2.453151 2.806395 2.433452 1.372107 0.000000 6 C 1.444294 2.486718 2.854469 2.446930 1.433068 7 C 2.475099 3.780662 4.277486 3.765845 2.518717 8 C 2.856502 4.285624 5.124666 4.919107 3.808333 9 C 2.447551 3.752020 4.882210 5.087221 4.280330 10 C 1.397523 2.459002 3.709252 4.204006 3.734236 11 H 2.146302 2.670900 4.034589 4.825770 4.597724 12 C 3.750726 4.915100 6.150229 6.478828 5.709326 13 C 4.880532 6.149681 7.314176 7.471576 6.534355 14 C 5.087244 6.479354 7.472860 7.357160 6.235669 15 C 4.285982 5.714873 6.540154 6.239283 5.032241 16 H 4.932881 6.345833 7.003621 6.491145 5.184137 17 H 6.151341 7.552810 8.515863 8.329081 7.152183 18 H 5.846696 7.048970 8.266613 8.501869 7.601879 19 H 4.064749 4.994842 6.320468 6.869248 6.283284 20 C 3.821888 4.981822 5.175940 4.297246 2.925896 21 O 4.855976 6.076533 6.311161 5.414828 4.048176 22 H 4.103250 5.048345 4.983193 3.914790 2.618279 23 H 3.444876 3.888662 3.404595 2.115575 1.083385 24 H 3.893187 3.389067 2.172611 1.086621 2.128572 25 H 3.424684 2.136579 1.086192 2.176885 3.408550 26 H 2.166481 1.087327 2.139442 3.407531 3.893575 6 7 8 9 10 6 C 0.000000 7 C 1.423685 0.000000 8 C 2.473645 1.424045 0.000000 9 C 2.850120 2.471903 1.445050 0.000000 10 C 2.451989 2.824484 2.456279 1.397757 0.000000 11 H 3.436500 3.912812 3.439944 2.146696 1.088379 12 C 4.279468 3.777912 2.486178 1.429349 2.457154 13 C 5.117519 4.272449 2.849480 2.433445 3.706891 14 C 4.913477 3.760995 2.440657 2.805243 4.203000 15 C 3.807061 2.516674 1.431433 2.457675 3.739529 16 H 4.163957 2.750189 2.169166 3.437919 4.616721 17 H 5.884577 4.640979 3.422147 3.891968 5.289721 18 H 6.178730 5.358829 3.935722 3.422947 4.590257 19 H 4.889356 4.636520 3.460692 2.167233 2.669189 20 C 2.495856 1.483318 2.531834 3.843086 4.306430 21 O 3.603659 2.418283 3.012000 4.438647 5.152777 22 H 2.692801 2.189914 3.435984 4.616976 4.845583 23 H 2.186660 2.776129 4.188150 4.947637 4.626823 24 H 3.427563 4.644302 5.888391 6.150290 5.290423 25 H 3.940492 5.363649 6.185788 5.848663 4.592960 26 H 3.460358 4.639046 4.895668 4.066899 2.671335 11 12 13 14 15 11 H 0.000000 12 C 2.667954 0.000000 13 C 4.031551 1.368205 0.000000 14 C 4.824222 2.412572 1.422274 0.000000 15 C 4.602831 2.812938 2.436486 1.372440 0.000000 16 H 5.555837 3.893759 3.416689 2.132368 1.081027 17 H 5.891804 3.389374 2.171740 1.086763 2.127885 18 H 4.730039 2.135695 1.086429 2.177410 3.411132 19 H 2.416550 1.087339 2.140393 3.409117 3.900184 20 C 5.394454 5.016402 5.223705 4.355420 2.983962 21 O 6.228550 5.401702 5.319133 4.210799 2.906761 22 H 5.909686 5.872275 6.180020 5.362211 4.004533 23 H 5.563637 6.361808 7.021642 6.512975 5.208622 24 H 5.893556 7.551393 8.513290 8.327362 7.153447 25 H 4.733819 7.049699 8.266787 8.503174 7.607678 26 H 2.420275 4.995287 6.320588 6.870376 6.289783 16 17 18 19 20 16 H 0.000000 17 H 2.450193 0.000000 18 H 4.301544 2.494668 0.000000 19 H 4.981030 4.299940 2.477642 0.000000 20 C 2.634837 4.990557 6.282116 5.966803 0.000000 21 O 2.174780 4.612961 6.307706 6.432095 1.220320 22 H 3.644298 5.996866 7.244142 6.762891 1.108523 23 H 5.133226 7.327554 8.106334 7.049756 2.593858 24 H 7.302418 9.266963 9.554613 7.955304 4.924729 25 H 8.088229 9.557111 9.181934 7.109287 6.231939 26 H 7.036726 7.956961 7.109092 4.835792 5.938588 21 22 23 24 25 21 O 0.000000 22 H 2.005748 0.000000 23 H 3.597236 2.019285 0.000000 24 H 5.986426 4.364556 2.424132 0.000000 25 H 7.366123 5.975495 4.285380 2.495853 0.000000 26 H 6.999296 6.074231 4.975784 4.299421 2.477619 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9702196 0.4430292 0.3049388 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7457716984 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000878 0.002287 0.002724 Rot= 0.999999 -0.000581 0.000096 -0.001241 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.844781691 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053615 0.000017944 0.000050200 2 6 -0.000010942 -0.000004358 -0.000036765 3 6 0.000033664 -0.000012662 -0.000000578 4 6 -0.000018717 0.000015508 0.000029320 5 6 -0.000057912 -0.000023954 -0.000030972 6 6 0.000055939 -0.002345288 0.000067299 7 6 -0.000426439 0.002267158 -0.000678502 8 6 0.000075892 -0.000071455 -0.000057435 9 6 -0.000050986 0.000021543 0.000023596 10 6 0.000028589 -0.000005482 -0.000013817 11 1 -0.000001152 -0.000005098 0.000002679 12 6 0.000030426 -0.000003200 0.000041655 13 6 0.000011785 0.000014629 -0.000034658 14 6 -0.000020758 -0.000013176 -0.000017296 15 6 0.000026803 -0.000008974 0.000054083 16 1 0.000006007 -0.000014725 -0.000026067 17 1 0.000005069 0.000013643 0.000000763 18 1 -0.000002348 -0.000005752 0.000004579 19 1 -0.000005041 -0.000004804 -0.000006774 20 6 0.001186857 0.002819615 0.001795761 21 8 -0.000838180 -0.002635717 -0.001152267 22 1 -0.000004124 0.000012888 -0.000005157 23 1 0.000025437 -0.000030014 -0.000014090 24 1 0.000002122 -0.000002612 -0.000004594 25 1 -0.000004167 0.000002668 0.000000666 26 1 0.000005790 0.000001674 0.000008373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002819615 RMS 0.000649429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003194351 RMS 0.000355880 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-04 DEPred=-2.71D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.6864D+00 3.6753D-01 Trust test= 9.92D-01 RLast= 1.23D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00814 0.01363 0.01563 0.01654 0.01769 Eigenvalues --- 0.01857 0.01915 0.01962 0.02037 0.02075 Eigenvalues --- 0.02103 0.02150 0.02151 0.02180 0.02216 Eigenvalues --- 0.02256 0.02289 0.02438 0.02510 0.02588 Eigenvalues --- 0.02783 0.04931 0.13934 0.14037 0.14648 Eigenvalues --- 0.14875 0.15557 0.15772 0.15895 0.15997 Eigenvalues --- 0.16000 0.16201 0.18955 0.20674 0.21224 Eigenvalues --- 0.21585 0.22165 0.22205 0.23010 0.24117 Eigenvalues --- 0.24670 0.24970 0.29085 0.30319 0.32734 Eigenvalues --- 0.33494 0.35005 0.35127 0.35140 0.35183 Eigenvalues --- 0.35193 0.35230 0.35265 0.35566 0.35995 Eigenvalues --- 0.36239 0.38005 0.38384 0.39292 0.39806 Eigenvalues --- 0.40666 0.41340 0.44192 0.46021 0.48458 Eigenvalues --- 0.48735 0.49369 0.50184 0.52015 0.78602 Eigenvalues --- 0.844721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.81670651D-07 EMin= 8.14428135D-03 Quartic linear search produced a step of 0.00489. Iteration 1 RMS(Cart)= 0.00198515 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70095 -0.00002 0.00000 -0.00004 -0.00004 2.70092 R2 2.72932 0.00003 -0.00000 0.00014 0.00014 2.72946 R3 2.64093 -0.00001 0.00000 -0.00008 -0.00008 2.64086 R4 2.58566 0.00002 0.00000 0.00000 0.00001 2.58566 R5 2.05475 -0.00000 0.00000 -0.00000 -0.00000 2.05475 R6 2.68733 -0.00002 0.00000 -0.00003 -0.00003 2.68730 R7 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R8 2.59291 0.00002 -0.00000 -0.00000 -0.00000 2.59290 R9 2.05342 -0.00000 -0.00000 -0.00000 -0.00000 2.05342 R10 2.70811 -0.00005 -0.00000 -0.00005 -0.00005 2.70806 R11 2.04730 0.00003 0.00000 0.00005 0.00005 2.04735 R12 2.69038 -0.00003 -0.00002 -0.00008 -0.00010 2.69027 R13 2.69106 -0.00007 -0.00001 0.00000 -0.00001 2.69104 R14 2.80306 -0.00002 0.00001 0.00008 0.00009 2.80315 R15 2.73075 0.00002 -0.00000 0.00011 0.00011 2.73086 R16 2.70502 -0.00002 0.00000 -0.00002 -0.00002 2.70500 R17 2.64138 0.00000 0.00000 0.00001 0.00001 2.64138 R18 2.70108 -0.00002 0.00000 -0.00007 -0.00006 2.70101 R19 2.05674 0.00000 -0.00000 0.00001 0.00001 2.05675 R20 2.58553 0.00003 -0.00000 0.00003 0.00003 2.58557 R21 2.05477 0.00000 -0.00000 0.00001 0.00001 2.05478 R22 2.68771 -0.00001 0.00000 -0.00004 -0.00003 2.68768 R23 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R24 2.59354 0.00001 -0.00000 0.00005 0.00004 2.59358 R25 2.05368 -0.00000 -0.00000 -0.00001 -0.00001 2.05368 R26 2.04285 0.00002 0.00000 -0.00002 -0.00002 2.04283 R27 2.30607 -0.00007 -0.00001 -0.00010 -0.00011 2.30596 R28 2.09480 -0.00001 0.00001 -0.00009 -0.00008 2.09473 A1 2.09178 -0.00001 -0.00001 0.00001 -0.00000 2.09177 A2 2.10988 0.00003 0.00001 0.00007 0.00009 2.10996 A3 2.08150 -0.00002 -0.00000 -0.00008 -0.00008 2.08142 A4 2.11224 -0.00000 -0.00000 0.00003 0.00002 2.11227 A5 2.06288 0.00001 0.00000 0.00004 0.00004 2.06292 A6 2.10804 -0.00001 -0.00000 -0.00006 -0.00006 2.10797 A7 2.08685 0.00000 0.00001 -0.00002 -0.00001 2.08684 A8 2.10483 -0.00001 -0.00000 -0.00003 -0.00003 2.10480 A9 2.09144 0.00000 -0.00000 0.00005 0.00005 2.09148 A10 2.11388 -0.00000 -0.00000 0.00001 0.00000 2.11389 A11 2.08395 0.00001 0.00000 0.00005 0.00005 2.08399 A12 2.08529 -0.00000 0.00000 -0.00005 -0.00005 2.08525 A13 2.11947 0.00000 -0.00001 0.00006 0.00005 2.11953 A14 2.06846 0.00000 0.00001 -0.00008 -0.00007 2.06839 A15 2.09496 -0.00000 -0.00001 0.00004 0.00004 2.09499 A16 2.04176 0.00001 0.00002 -0.00006 -0.00004 2.04171 A17 2.08237 0.00000 0.00000 0.00003 0.00003 2.08240 A18 2.15878 -0.00002 -0.00002 0.00004 0.00003 2.15880 A19 2.10489 0.00003 0.00001 0.00016 0.00016 2.10505 A20 2.06468 0.00008 0.00000 0.00023 0.00023 2.06491 A21 2.11356 -0.00012 -0.00001 -0.00038 -0.00039 2.11317 A22 2.07665 0.00000 -0.00000 -0.00011 -0.00011 2.07653 A23 2.15742 -0.00002 -0.00001 0.00023 0.00022 2.15764 A24 2.04879 0.00002 0.00001 -0.00011 -0.00010 2.04868 A25 2.08629 -0.00000 -0.00000 0.00004 0.00004 2.08633 A26 2.09004 -0.00002 -0.00001 0.00005 0.00004 2.09008 A27 2.10686 0.00002 0.00001 -0.00009 -0.00008 2.10677 A28 2.13336 0.00001 -0.00000 0.00008 0.00008 2.13344 A29 2.07474 -0.00000 0.00000 -0.00001 -0.00001 2.07473 A30 2.07504 -0.00000 0.00000 -0.00006 -0.00006 2.07498 A31 2.10951 0.00000 0.00000 0.00003 0.00003 2.10955 A32 2.06396 0.00001 0.00000 0.00005 0.00005 2.06401 A33 2.10971 -0.00001 -0.00000 -0.00008 -0.00008 2.10963 A34 2.08838 0.00001 0.00001 -0.00005 -0.00005 2.08834 A35 2.10313 -0.00001 -0.00000 -0.00004 -0.00004 2.10308 A36 2.09168 0.00000 -0.00000 0.00009 0.00009 2.09177 A37 2.11763 -0.00001 -0.00001 0.00001 0.00001 2.11764 A38 2.08206 0.00001 0.00000 0.00006 0.00006 2.08212 A39 2.08349 -0.00000 0.00000 -0.00007 -0.00007 2.08342 A40 2.11202 -0.00000 -0.00000 0.00007 0.00007 2.11208 A41 2.07224 0.00002 0.00001 0.00027 0.00027 2.07251 A42 2.09873 -0.00002 -0.00001 -0.00033 -0.00033 2.09840 A43 2.20966 -0.00015 -0.00002 -0.00071 -0.00073 2.20893 A44 1.99938 0.00008 0.00000 0.00058 0.00058 1.99996 A45 2.07414 0.00008 0.00003 0.00012 0.00015 2.07429 D1 0.00926 -0.00003 -0.00001 -0.00052 -0.00053 0.00873 D2 -3.14020 0.00000 -0.00001 -0.00026 -0.00027 -3.14046 D3 -3.12367 -0.00009 -0.00002 -0.00100 -0.00102 -3.12470 D4 0.01005 -0.00006 -0.00001 -0.00075 -0.00076 0.00929 D5 -0.02753 0.00005 0.00002 0.00104 0.00106 -0.02647 D6 3.13856 0.00008 0.00002 0.00055 0.00057 3.13913 D7 3.10555 0.00011 0.00003 0.00152 0.00155 3.10710 D8 -0.01154 0.00015 0.00003 0.00103 0.00106 -0.01049 D9 3.11595 0.00017 0.00002 0.00104 0.00106 3.11701 D10 -0.01590 0.00003 -0.00000 0.00049 0.00049 -0.01541 D11 -0.01704 0.00011 0.00001 0.00056 0.00057 -0.01647 D12 3.13430 -0.00003 -0.00001 0.00001 0.00000 3.13430 D13 0.00965 -0.00001 -0.00000 -0.00023 -0.00024 0.00941 D14 3.13930 0.00001 0.00000 0.00002 0.00002 3.13932 D15 -3.12387 -0.00004 -0.00001 -0.00050 -0.00050 -3.12438 D16 0.00577 -0.00002 -0.00000 -0.00024 -0.00025 0.00553 D17 -0.00940 0.00002 0.00001 0.00043 0.00044 -0.00896 D18 3.12039 0.00001 0.00001 0.00080 0.00081 3.12120 D19 -3.13914 0.00000 0.00000 0.00018 0.00018 -3.13896 D20 -0.00934 -0.00000 0.00000 0.00055 0.00055 -0.00879 D21 -0.01030 0.00000 -0.00000 0.00015 0.00014 -0.01016 D22 3.10526 -0.00001 -0.00001 0.00101 0.00100 3.10626 D23 -3.14009 0.00001 0.00000 -0.00023 -0.00023 -3.14032 D24 -0.02453 -0.00001 -0.00000 0.00063 0.00063 -0.02390 D25 0.02825 -0.00004 -0.00001 -0.00087 -0.00088 0.02736 D26 -3.13902 -0.00008 -0.00001 -0.00035 -0.00036 -3.13939 D27 -3.08693 -0.00002 -0.00001 -0.00174 -0.00175 -3.08868 D28 0.02899 -0.00006 -0.00001 -0.00122 -0.00123 0.02776 D29 0.04850 -0.00041 -0.00005 -0.00246 -0.00251 0.04599 D30 -3.08260 0.00044 0.00000 -0.00225 -0.00224 -3.08484 D31 -3.06686 -0.00036 -0.00005 -0.00299 -0.00304 -3.06989 D32 0.08524 0.00048 0.00000 -0.00277 -0.00277 0.08247 D33 -0.05657 0.00041 0.00003 0.00231 0.00234 -0.05424 D34 3.11358 0.00035 0.00004 0.00201 0.00205 3.11563 D35 3.07422 -0.00046 -0.00002 0.00209 0.00207 3.07629 D36 -0.03881 -0.00051 -0.00001 0.00179 0.00178 -0.03703 D37 -2.61799 -0.00319 0.00000 0.00000 0.00000 -2.61799 D38 0.51861 -0.00043 0.00038 -0.00064 -0.00025 0.51835 D39 0.53415 -0.00235 0.00005 0.00021 0.00026 0.53442 D40 -2.61243 0.00042 0.00044 -0.00042 0.00001 -2.61242 D41 0.02805 -0.00015 0.00001 -0.00072 -0.00072 0.02734 D42 -3.11436 -0.00009 0.00001 -0.00046 -0.00045 -3.11481 D43 -3.14033 -0.00010 -0.00000 -0.00044 -0.00044 -3.14077 D44 0.00044 -0.00004 -0.00000 -0.00017 -0.00017 0.00027 D45 3.11255 0.00008 -0.00001 0.00049 0.00048 3.11303 D46 -0.05003 0.00006 -0.00002 0.00081 0.00079 -0.04924 D47 -0.00090 0.00003 -0.00000 0.00019 0.00019 -0.00071 D48 3.11970 0.00000 -0.00001 0.00052 0.00050 3.12020 D49 0.00872 -0.00011 -0.00003 -0.00071 -0.00074 0.00798 D50 3.14057 0.00003 -0.00001 -0.00016 -0.00017 3.14040 D51 -3.13205 -0.00017 -0.00003 -0.00098 -0.00101 -3.13306 D52 -0.00019 -0.00003 -0.00001 -0.00043 -0.00044 -0.00064 D53 -0.00062 0.00002 0.00000 -0.00003 -0.00002 -0.00064 D54 3.14060 -0.00001 -0.00000 -0.00011 -0.00011 3.14049 D55 3.14014 0.00008 0.00000 0.00024 0.00025 3.14039 D56 -0.00182 0.00005 -0.00000 0.00016 0.00016 -0.00166 D57 0.00119 0.00001 -0.00000 0.00020 0.00020 0.00139 D58 -3.14024 -0.00001 -0.00000 -0.00008 -0.00008 -3.14032 D59 -3.14002 0.00004 0.00000 0.00028 0.00029 -3.13973 D60 0.00174 0.00002 0.00000 0.00000 0.00001 0.00174 D61 -0.00166 -0.00002 -0.00000 -0.00018 -0.00018 -0.00184 D62 -3.13915 -0.00000 0.00000 -0.00017 -0.00017 -3.13932 D63 3.13977 0.00000 -0.00000 0.00010 0.00010 3.13987 D64 0.00227 0.00002 0.00000 0.00011 0.00011 0.00239 D65 0.00151 -0.00000 0.00000 -0.00002 -0.00002 0.00149 D66 -3.11877 0.00002 0.00002 -0.00036 -0.00034 -3.11911 D67 3.13901 -0.00002 -0.00000 -0.00003 -0.00003 3.13897 D68 0.01872 0.00001 0.00001 -0.00037 -0.00036 0.01837 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.009025 0.001800 NO RMS Displacement 0.001985 0.001200 NO Predicted change in Energy=-4.952794D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013561 0.011232 -0.006112 2 6 0 0.000711 0.059603 1.422262 3 6 0 1.177727 0.159763 2.112751 4 6 0 2.406056 0.228348 1.399484 5 6 0 2.433169 0.185328 0.028321 6 6 0 1.229928 0.057500 -0.739455 7 6 0 1.202566 0.005525 -2.161874 8 6 0 -0.036653 -0.034809 -2.862302 9 6 0 -1.266793 -0.090724 -2.106019 10 6 0 -1.218481 -0.070861 -0.709235 11 1 0 -2.151415 -0.112304 -0.150219 12 6 0 -2.518481 -0.164957 -2.792101 13 6 0 -2.569638 -0.183184 -4.159245 14 6 0 -1.362462 -0.129332 -4.909340 15 6 0 -0.139922 -0.056917 -4.289822 16 1 0 0.765298 0.004164 -4.877570 17 1 0 -1.409944 -0.142004 -5.994987 18 1 0 -3.524465 -0.238524 -4.674583 19 1 0 -3.428906 -0.206996 -2.199078 20 6 0 2.494739 -0.019441 -2.889909 21 8 0 2.710498 0.430558 -4.003459 22 1 0 3.327135 -0.497894 -2.335894 23 1 0 3.389470 0.274241 -0.473044 24 1 0 3.337768 0.327083 1.949855 25 1 0 1.180343 0.198115 3.198263 26 1 0 -0.950800 0.021908 1.947127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429264 0.000000 3 C 2.435325 1.368274 0.000000 4 C 2.806668 2.411364 1.422057 0.000000 5 C 2.453158 2.806373 2.433441 1.372105 0.000000 6 C 1.444368 2.486765 2.854516 2.446942 1.433041 7 C 2.475138 3.780663 4.277479 3.765808 2.518664 8 C 2.856654 4.285767 5.124815 4.919237 3.808435 9 C 2.447569 3.752057 4.882258 5.087257 4.280342 10 C 1.397481 2.459010 3.709259 4.203985 3.734189 11 H 2.146264 2.670936 4.034630 4.825782 4.597703 12 C 3.750653 4.915040 6.150201 6.478822 5.709318 13 C 4.880557 6.149704 7.314253 7.471704 6.534492 14 C 5.087331 6.479439 7.473012 7.357372 6.235890 15 C 4.286116 5.715003 6.540344 6.239518 5.032479 16 H 4.933333 6.346302 7.004206 6.491822 5.184822 17 H 6.151422 7.552892 8.516016 8.329298 7.152405 18 H 5.846660 7.048919 8.266628 8.501960 7.601996 19 H 4.064641 4.994743 6.320399 6.869203 6.283243 20 C 3.822146 4.982093 5.176220 4.297459 2.926054 21 O 4.855422 6.076101 6.311160 5.415290 4.048741 22 H 4.104552 5.049717 4.984267 3.915209 2.618298 23 H 3.444970 3.888693 3.404592 2.115554 1.083413 24 H 3.893196 3.389078 2.172627 1.086621 2.128541 25 H 3.424668 2.136562 1.086192 2.176900 3.408558 26 H 2.166489 1.087326 2.139407 3.407494 3.893555 6 7 8 9 10 6 C 0.000000 7 C 1.423632 0.000000 8 C 2.473707 1.424040 0.000000 9 C 2.850103 2.471866 1.445108 0.000000 10 C 2.451958 2.824441 2.456362 1.397760 0.000000 11 H 3.436497 3.912778 3.440002 2.146666 1.088385 12 C 4.279418 3.777889 2.486230 1.429315 2.457068 13 C 5.117577 4.272543 2.849577 2.433452 3.706860 14 C 4.913587 3.761134 2.440711 2.805219 4.202979 15 C 3.807189 2.516811 1.431422 2.457637 3.739531 16 H 4.164460 2.750675 2.169321 3.438008 4.616928 17 H 5.884670 4.641091 3.422154 3.891940 5.289697 18 H 6.178763 5.358925 3.935822 3.422929 4.590169 19 H 4.889294 4.636494 3.460765 2.167235 2.669109 20 C 2.496021 1.483365 2.531589 3.843006 4.306506 21 O 3.603468 2.417840 3.010921 4.437439 5.151719 22 H 2.693577 2.190321 3.436076 4.617663 4.846752 23 H 2.186680 2.776131 4.188362 4.947787 4.626888 24 H 3.427543 4.644223 5.888509 6.150338 5.290418 25 H 3.940540 5.363642 6.185934 5.848702 4.592956 26 H 3.460428 4.639089 4.895864 4.067005 2.671426 11 12 13 14 15 11 H 0.000000 12 C 2.667780 0.000000 13 C 4.031405 1.368222 0.000000 14 C 4.824103 2.412540 1.422257 0.000000 15 C 4.602770 2.812896 2.436496 1.372462 0.000000 16 H 5.555954 3.893712 3.416561 2.132181 1.081019 17 H 5.891687 3.389375 2.171758 1.086759 2.127858 18 H 4.729806 2.135685 1.086430 2.177450 3.411180 19 H 2.416355 1.087344 2.140365 3.409067 3.900147 20 C 5.394560 5.016285 5.223594 4.355247 2.983722 21 O 6.227388 5.400394 5.317968 4.209882 2.905947 22 H 5.911038 5.872836 6.180257 5.361976 4.004095 23 H 5.563725 6.361981 7.021985 6.513406 5.209037 24 H 5.893599 7.551418 8.513455 8.327607 7.153696 25 H 4.733847 7.049651 8.266842 8.503312 7.607862 26 H 2.420403 4.995280 6.320639 6.870479 6.289934 16 17 18 19 20 16 H 0.000000 17 H 2.449829 0.000000 18 H 4.301414 2.494791 0.000000 19 H 4.980989 4.299925 2.477549 0.000000 20 C 2.634828 4.990298 6.282027 5.966741 0.000000 21 O 2.174784 4.612163 6.306571 6.430750 1.220264 22 H 3.643513 5.996293 7.244388 6.763684 1.108482 23 H 5.134109 7.327993 8.106685 7.049895 2.593845 24 H 7.303124 9.267218 9.554754 7.955298 4.924845 25 H 8.088817 9.557255 9.181915 7.109190 6.232240 26 H 7.037173 7.957063 7.109051 4.835744 5.938886 21 22 23 24 25 21 O 0.000000 22 H 2.005751 0.000000 23 H 3.598509 2.017496 0.000000 24 H 5.987163 4.364442 2.424027 0.000000 25 H 7.366153 5.976625 4.285386 2.495924 0.000000 26 H 6.998684 6.075788 4.975825 4.299413 2.477531 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704085 0.4429981 0.3049467 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7551563483 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000092 -0.000077 0.000056 Rot= 1.000000 -0.000103 -0.000013 -0.000169 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.844782194 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002152 0.000002302 0.000014281 2 6 -0.000010288 -0.000000893 -0.000018855 3 6 0.000018190 0.000000831 -0.000002181 4 6 -0.000007185 0.000004042 0.000017429 5 6 -0.000015050 -0.000001667 -0.000018823 6 6 0.000027847 -0.002343548 0.000102597 7 6 -0.000378386 0.002131621 -0.000713672 8 6 0.000009734 0.000005480 -0.000007881 9 6 -0.000016799 -0.000005409 0.000013011 10 6 0.000003685 -0.000003707 -0.000009694 11 1 0.000001014 0.000000682 0.000002157 12 6 0.000006925 0.000005102 0.000015687 13 6 0.000013448 0.000007030 -0.000016952 14 6 -0.000013002 -0.000009683 -0.000001332 15 6 0.000011956 -0.000007203 0.000020358 16 1 0.000011663 0.000003623 -0.000005991 17 1 0.000001116 0.000004051 -0.000001000 18 1 0.000001606 -0.000001109 -0.000000598 19 1 0.000000882 -0.000002777 -0.000002451 20 6 0.001078641 0.002822860 0.001828548 21 8 -0.000743623 -0.002617521 -0.001220269 22 1 -0.000000086 0.000003901 -0.000003680 23 1 -0.000001598 0.000004515 0.000006459 24 1 0.000000024 -0.000002355 -0.000000846 25 1 -0.000000295 -0.000001100 0.000000485 26 1 0.000001732 0.000000932 0.000003214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002822860 RMS 0.000641250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003174577 RMS 0.000352963 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 36 out of 61 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= -5.03D-07 DEPred=-4.95D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.28D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.00878 0.01365 0.01532 0.01656 0.01769 Eigenvalues --- 0.01857 0.01913 0.01958 0.02034 0.02073 Eigenvalues --- 0.02110 0.02149 0.02151 0.02182 0.02215 Eigenvalues --- 0.02242 0.02305 0.02459 0.02504 0.02584 Eigenvalues --- 0.02783 0.04907 0.13935 0.14047 0.14573 Eigenvalues --- 0.14858 0.15507 0.15773 0.15883 0.15997 Eigenvalues --- 0.16000 0.16186 0.18871 0.20606 0.21226 Eigenvalues --- 0.21587 0.22155 0.22192 0.23042 0.24110 Eigenvalues --- 0.24665 0.24945 0.29060 0.30306 0.32682 Eigenvalues --- 0.33342 0.35005 0.35127 0.35141 0.35183 Eigenvalues --- 0.35193 0.35229 0.35259 0.35492 0.35926 Eigenvalues --- 0.36217 0.37844 0.38395 0.39278 0.39806 Eigenvalues --- 0.40668 0.41335 0.44201 0.46023 0.48478 Eigenvalues --- 0.48720 0.49369 0.50168 0.51780 0.75701 Eigenvalues --- 0.848751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.79833392D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97080 0.02920 Iteration 1 RMS(Cart)= 0.00011730 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70092 -0.00001 0.00000 -0.00003 -0.00003 2.70089 R2 2.72946 0.00001 -0.00000 0.00002 0.00001 2.72947 R3 2.64086 0.00000 0.00000 0.00001 0.00002 2.64087 R4 2.58566 0.00001 -0.00000 0.00003 0.00003 2.58569 R5 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R6 2.68730 -0.00001 0.00000 -0.00003 -0.00003 2.68727 R7 2.05261 0.00000 -0.00000 0.00000 0.00000 2.05261 R8 2.59290 0.00001 0.00000 0.00002 0.00002 2.59293 R9 2.05342 -0.00000 0.00000 -0.00000 -0.00000 2.05341 R10 2.70806 -0.00001 0.00000 -0.00006 -0.00005 2.70800 R11 2.04735 -0.00000 -0.00000 0.00000 0.00000 2.04736 R12 2.69027 0.00002 0.00000 -0.00001 -0.00001 2.69026 R13 2.69104 -0.00004 0.00000 -0.00004 -0.00004 2.69101 R14 2.80315 -0.00001 -0.00000 0.00001 0.00001 2.80316 R15 2.73086 -0.00000 -0.00000 0.00002 0.00002 2.73088 R16 2.70500 -0.00002 0.00000 -0.00002 -0.00002 2.70497 R17 2.64138 -0.00001 -0.00000 -0.00000 -0.00000 2.64138 R18 2.70101 -0.00001 0.00000 -0.00002 -0.00002 2.70100 R19 2.05675 0.00000 -0.00000 0.00000 0.00000 2.05675 R20 2.58557 0.00002 -0.00000 0.00003 0.00003 2.58560 R21 2.05478 -0.00000 -0.00000 -0.00000 -0.00001 2.05478 R22 2.68768 -0.00001 0.00000 -0.00003 -0.00003 2.68765 R23 2.05305 -0.00000 -0.00000 -0.00000 -0.00000 2.05305 R24 2.59358 -0.00000 -0.00000 0.00001 0.00001 2.59358 R25 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R26 2.04283 0.00001 0.00000 0.00001 0.00001 2.04284 R27 2.30596 0.00002 0.00000 0.00001 0.00001 2.30598 R28 2.09473 -0.00000 0.00000 0.00000 0.00001 2.09473 A1 2.09177 0.00000 0.00000 -0.00002 -0.00002 2.09175 A2 2.10996 -0.00000 -0.00000 0.00003 0.00003 2.10999 A3 2.08142 0.00000 0.00000 -0.00001 -0.00001 2.08141 A4 2.11227 0.00000 -0.00000 -0.00000 -0.00000 2.11226 A5 2.06292 0.00000 -0.00000 0.00003 0.00003 2.06295 A6 2.10797 -0.00000 0.00000 -0.00003 -0.00003 2.10794 A7 2.08684 0.00000 0.00000 0.00001 0.00001 2.08685 A8 2.10480 -0.00000 0.00000 -0.00002 -0.00001 2.10479 A9 2.09148 0.00000 -0.00000 0.00000 0.00000 2.09149 A10 2.11389 -0.00000 -0.00000 -0.00001 -0.00001 2.11387 A11 2.08399 0.00000 -0.00000 0.00001 0.00001 2.08401 A12 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A13 2.11953 0.00000 -0.00000 -0.00000 -0.00001 2.11952 A14 2.06839 -0.00001 0.00000 0.00000 0.00000 2.06840 A15 2.09499 0.00000 -0.00000 0.00000 0.00000 2.09499 A16 2.04171 -0.00000 0.00000 0.00003 0.00003 2.04174 A17 2.08240 -0.00001 -0.00000 -0.00003 -0.00003 2.08237 A18 2.15880 0.00001 -0.00000 -0.00000 -0.00000 2.15880 A19 2.10505 0.00000 -0.00000 0.00005 0.00004 2.10510 A20 2.06491 0.00006 -0.00001 0.00009 0.00008 2.06500 A21 2.11317 -0.00007 0.00001 -0.00014 -0.00013 2.11304 A22 2.07653 0.00002 0.00000 -0.00001 -0.00001 2.07652 A23 2.15764 -0.00004 -0.00001 -0.00002 -0.00003 2.15761 A24 2.04868 0.00002 0.00000 0.00003 0.00004 2.04872 A25 2.08633 -0.00001 -0.00000 -0.00002 -0.00002 2.08631 A26 2.09008 -0.00001 -0.00000 -0.00004 -0.00004 2.09004 A27 2.10677 0.00002 0.00000 0.00006 0.00006 2.10683 A28 2.13344 0.00000 -0.00000 0.00002 0.00002 2.13346 A29 2.07473 -0.00000 0.00000 -0.00003 -0.00003 2.07471 A30 2.07498 0.00000 0.00000 0.00001 0.00001 2.07499 A31 2.10955 -0.00000 -0.00000 0.00000 0.00000 2.10955 A32 2.06401 0.00000 -0.00000 0.00002 0.00002 2.06403 A33 2.10963 -0.00000 0.00000 -0.00002 -0.00002 2.10961 A34 2.08834 0.00001 0.00000 0.00002 0.00002 2.08836 A35 2.10308 -0.00000 0.00000 -0.00001 -0.00001 2.10308 A36 2.09177 -0.00000 -0.00000 -0.00001 -0.00002 2.09175 A37 2.11764 -0.00001 -0.00000 -0.00002 -0.00002 2.11762 A38 2.08212 0.00001 -0.00000 0.00002 0.00002 2.08214 A39 2.08342 0.00000 0.00000 -0.00000 -0.00000 2.08342 A40 2.11208 -0.00000 -0.00000 -0.00000 -0.00001 2.11208 A41 2.07251 -0.00000 -0.00001 0.00004 0.00004 2.07255 A42 2.09840 0.00000 0.00001 -0.00004 -0.00003 2.09837 A43 2.20893 -0.00003 0.00002 -0.00009 -0.00007 2.20886 A44 1.99996 0.00002 -0.00002 0.00007 0.00005 2.00001 A45 2.07429 0.00002 -0.00000 0.00003 0.00002 2.07431 D1 0.00873 -0.00002 0.00002 -0.00002 -0.00000 0.00873 D2 -3.14046 0.00000 0.00001 -0.00000 0.00001 -3.14046 D3 -3.12470 -0.00007 0.00003 -0.00005 -0.00002 -3.12471 D4 0.00929 -0.00005 0.00002 -0.00003 -0.00001 0.00928 D5 -0.02647 0.00003 -0.00003 -0.00003 -0.00006 -0.02653 D6 3.13913 0.00008 -0.00002 0.00004 0.00002 3.13916 D7 3.10710 0.00008 -0.00005 -0.00000 -0.00005 3.10705 D8 -0.01049 0.00013 -0.00003 0.00007 0.00004 -0.01045 D9 3.11701 0.00016 -0.00003 0.00001 -0.00002 3.11699 D10 -0.01541 0.00003 -0.00001 0.00004 0.00003 -0.01538 D11 -0.01647 0.00010 -0.00002 -0.00002 -0.00004 -0.01650 D12 3.13430 -0.00003 -0.00000 0.00001 0.00001 3.13431 D13 0.00941 -0.00000 0.00001 0.00005 0.00006 0.00947 D14 3.13932 0.00001 -0.00000 0.00003 0.00003 3.13935 D15 -3.12438 -0.00003 0.00001 0.00003 0.00005 -3.12433 D16 0.00553 -0.00002 0.00001 0.00001 0.00002 0.00555 D17 -0.00896 0.00002 -0.00001 -0.00003 -0.00005 -0.00901 D18 3.12120 0.00000 -0.00002 0.00002 -0.00001 3.12119 D19 -3.13896 0.00000 -0.00001 -0.00001 -0.00002 -3.13898 D20 -0.00879 -0.00001 -0.00002 0.00004 0.00002 -0.00877 D21 -0.01016 -0.00000 -0.00000 -0.00002 -0.00002 -0.01018 D22 3.10626 -0.00003 -0.00003 -0.00005 -0.00008 3.10618 D23 -3.14032 0.00001 0.00001 -0.00007 -0.00006 -3.14038 D24 -0.02390 -0.00002 -0.00002 -0.00010 -0.00011 -0.02401 D25 0.02736 -0.00002 0.00003 0.00005 0.00007 0.02744 D26 -3.13939 -0.00007 0.00001 -0.00003 -0.00001 -3.13940 D27 -3.08868 0.00001 0.00005 0.00008 0.00013 -3.08855 D28 0.02776 -0.00005 0.00004 0.00001 0.00004 0.02780 D29 0.04599 -0.00037 0.00007 -0.00012 -0.00005 0.04594 D30 -3.08484 0.00045 0.00007 0.00015 0.00021 -3.08463 D31 -3.06989 -0.00032 0.00009 -0.00005 0.00004 -3.06985 D32 0.08247 0.00050 0.00008 0.00022 0.00030 0.08277 D33 -0.05424 0.00037 -0.00007 0.00013 0.00006 -0.05418 D34 3.11563 0.00033 -0.00006 0.00016 0.00010 3.11572 D35 3.07629 -0.00047 -0.00006 -0.00015 -0.00021 3.07608 D36 -0.03703 -0.00052 -0.00005 -0.00012 -0.00017 -0.03720 D37 -2.61799 -0.00317 -0.00000 0.00000 -0.00000 -2.61799 D38 0.51835 -0.00041 0.00001 -0.00005 -0.00004 0.51831 D39 0.53442 -0.00235 -0.00001 0.00026 0.00026 0.53468 D40 -2.61242 0.00041 -0.00000 0.00021 0.00021 -2.61221 D41 0.02734 -0.00014 0.00002 -0.00008 -0.00006 0.02728 D42 -3.11481 -0.00008 0.00001 -0.00010 -0.00008 -3.11489 D43 -3.14077 -0.00009 0.00001 -0.00011 -0.00010 -3.14086 D44 0.00027 -0.00004 0.00001 -0.00013 -0.00012 0.00015 D45 3.11303 0.00007 -0.00001 0.00008 0.00006 3.11310 D46 -0.04924 0.00004 -0.00002 -0.00001 -0.00003 -0.04927 D47 -0.00071 0.00003 -0.00001 0.00011 0.00010 -0.00061 D48 3.12020 -0.00000 -0.00001 0.00002 0.00001 3.12021 D49 0.00798 -0.00010 0.00002 0.00003 0.00005 0.00803 D50 3.14040 0.00003 0.00001 -0.00001 -0.00000 3.14039 D51 -3.13306 -0.00016 0.00003 0.00005 0.00008 -3.13298 D52 -0.00064 -0.00003 0.00001 0.00001 0.00003 -0.00061 D53 -0.00064 0.00002 0.00000 0.00004 0.00004 -0.00060 D54 3.14049 -0.00000 0.00000 -0.00001 -0.00000 3.14049 D55 3.14039 0.00008 -0.00001 0.00003 0.00002 3.14041 D56 -0.00166 0.00005 -0.00000 -0.00002 -0.00003 -0.00169 D57 0.00139 0.00001 -0.00001 0.00006 0.00006 0.00145 D58 -3.14032 -0.00001 0.00000 -0.00003 -0.00003 -3.14035 D59 -3.13973 0.00003 -0.00001 0.00011 0.00011 -3.13963 D60 0.00174 0.00002 -0.00000 0.00002 0.00002 0.00176 D61 -0.00184 -0.00002 0.00001 -0.00009 -0.00008 -0.00192 D62 -3.13932 -0.00000 0.00000 0.00006 0.00006 -3.13926 D63 3.13987 -0.00000 -0.00000 0.00001 0.00001 3.13988 D64 0.00239 0.00001 -0.00000 0.00015 0.00015 0.00254 D65 0.00149 0.00000 0.00000 -0.00000 0.00000 0.00149 D66 -3.11911 0.00003 0.00001 0.00008 0.00009 -3.11902 D67 3.13897 -0.00001 0.00000 -0.00015 -0.00015 3.13883 D68 0.01837 0.00002 0.00001 -0.00006 -0.00005 0.01832 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.170372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4444 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3975 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4221 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3721 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.433 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4236 -DE/DX = 0.0 ! ! R13 R(7,8) 1.424 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4834 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4314 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3978 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4293 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3682 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4223 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3725 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0868 -DE/DX = 0.0 ! ! R26 R(15,16) 1.081 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2203 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1085 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8498 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.892 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2566 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0239 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.1966 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.778 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5673 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5961 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.8332 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1169 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4041 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.4758 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4399 -DE/DX = 0.0 ! ! A14 A(4,5,23) 118.5102 -DE/DX = 0.0 ! ! A15 A(6,5,23) 120.0342 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.9814 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.3128 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.6904 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6106 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.3108 -DE/DX = 0.0001 ! ! A21 A(8,7,20) 121.0757 -DE/DX = -0.0001 ! ! A22 A(7,8,9) 118.9765 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.6238 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.3809 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5381 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.7528 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.7091 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2369 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8735 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8876 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8681 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2589 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.873 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.6528 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.4978 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.8494 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.3318 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.2967 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.3711 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0135 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.7463 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.2296 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.5623 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.5892 -DE/DX = 0.0 ! ! A45 A(21,20,22) 118.8479 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.5004 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.9354 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.0319 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.5324 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5163 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.8591 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) 178.0236 -DE/DX = 0.0001 ! ! D8 D(10,1,6,7) -0.6009 -DE/DX = 0.0001 ! ! D9 D(2,1,10,9) 178.5916 -DE/DX = 0.0002 ! ! D10 D(2,1,10,11) -0.8829 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.9434 -DE/DX = 0.0001 ! ! D12 D(6,1,10,11) 179.5822 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.5394 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.8697 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.0136 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.3166 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.5136 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 178.8317 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.849 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.5037 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.5821 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 177.9755 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.9269 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.3693 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 1.5678 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8736 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) -176.9681 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.5904 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 2.6349 -DE/DX = -0.0004 ! ! D30 D(1,6,7,20) -176.7482 -DE/DX = 0.0004 ! ! D31 D(5,6,7,8) -175.8919 -DE/DX = -0.0003 ! ! D32 D(5,6,7,20) 4.725 -DE/DX = 0.0005 ! ! D33 D(6,7,8,9) -3.1075 -DE/DX = 0.0004 ! ! D34 D(6,7,8,15) 178.5124 -DE/DX = 0.0003 ! ! D35 D(20,7,8,9) 176.2584 -DE/DX = -0.0005 ! ! D36 D(20,7,8,15) -2.1217 -DE/DX = -0.0005 ! ! D37 D(6,7,20,21) -150.0 -DE/DX = -0.0032 ! ! D38 D(6,7,20,22) 29.6994 -DE/DX = -0.0004 ! ! D39 D(8,7,20,21) 30.6199 -DE/DX = -0.0023 ! ! D40 D(8,7,20,22) -149.6807 -DE/DX = 0.0004 ! ! D41 D(7,8,9,10) 1.5664 -DE/DX = -0.0001 ! ! D42 D(7,8,9,12) -178.4654 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) -179.9526 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) 0.0156 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 178.3637 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) -2.8214 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -0.0404 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.7745 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.457 -DE/DX = -0.0001 ! ! D50 D(8,9,10,11) 179.9314 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.5109 -DE/DX = -0.0002 ! ! D52 D(12,9,10,11) -0.0365 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.0369 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.937 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.931 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.0951 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) 0.0797 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9269 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.8935 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.0999 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.1052 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.8698 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9013 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.1367 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0855 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.7119 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.8499 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.0525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00877134 RMS(Int)= 0.00575767 Iteration 2 RMS(Cart)= 0.00018930 RMS(Int)= 0.00575429 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00575429 Iteration 1 RMS(Cart)= 0.00373657 RMS(Int)= 0.00245100 Iteration 2 RMS(Cart)= 0.00159267 RMS(Int)= 0.00273427 Iteration 3 RMS(Cart)= 0.00067879 RMS(Int)= 0.00299912 Iteration 4 RMS(Cart)= 0.00028930 RMS(Int)= 0.00313112 Iteration 5 RMS(Cart)= 0.00012330 RMS(Int)= 0.00319034 Iteration 6 RMS(Cart)= 0.00005255 RMS(Int)= 0.00321608 Iteration 7 RMS(Cart)= 0.00002240 RMS(Int)= 0.00322714 Iteration 8 RMS(Cart)= 0.00000955 RMS(Int)= 0.00323187 Iteration 9 RMS(Cart)= 0.00000407 RMS(Int)= 0.00323388 Iteration 10 RMS(Cart)= 0.00000173 RMS(Int)= 0.00323475 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00323511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013554 0.006717 -0.007308 2 6 0 0.001238 0.063170 1.420739 3 6 0 1.178640 0.165649 2.110259 4 6 0 2.406805 0.228770 1.396203 5 6 0 2.433444 0.177487 0.025291 6 6 0 1.229826 0.046278 -0.741248 7 6 0 1.201719 -0.017051 -2.163133 8 6 0 -0.037884 -0.047118 -2.863243 9 6 0 -1.268000 -0.096384 -2.106488 10 6 0 -1.219017 -0.074848 -0.709698 11 1 0 -2.151918 -0.110388 -0.150218 12 6 0 -2.520289 -0.163530 -2.792179 13 6 0 -2.571986 -0.180382 -4.159357 14 6 0 -1.364828 -0.132081 -4.909873 15 6 0 -0.141678 -0.066985 -4.290727 16 1 0 0.763709 -0.010820 -4.878724 17 1 0 -1.412769 -0.143418 -5.995515 18 1 0 -3.527280 -0.230059 -4.674406 19 1 0 -3.430765 -0.200551 -2.198905 20 6 0 2.493318 -0.029864 -2.892517 21 8 0 2.726262 0.503640 -3.965281 22 1 0 3.328861 -0.504883 -2.340279 23 1 0 3.389732 0.261663 -0.476920 24 1 0 3.338824 0.329494 1.945693 25 1 0 1.181651 0.210411 3.195526 26 1 0 -0.950174 0.030502 1.946123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429240 0.000000 3 C 2.435298 1.368289 0.000000 4 C 2.806651 2.411385 1.422058 0.000000 5 C 2.453166 2.806416 2.433467 1.372129 0.000000 6 C 1.444377 2.486745 2.854463 2.446892 1.433002 7 C 2.474880 3.780440 4.277357 3.765837 2.518768 8 C 2.856545 4.285580 5.124541 4.918892 3.808088 9 C 2.447615 3.752033 4.882177 5.087117 4.280207 10 C 1.397550 2.459032 3.709280 4.203997 3.734214 11 H 2.146332 2.670976 4.034671 4.825806 4.597741 12 C 3.750761 4.915096 6.150149 6.478634 5.709107 13 C 4.880583 6.149656 7.314028 7.471279 6.534040 14 C 5.087272 6.479267 7.472624 7.356767 6.235266 15 C 4.285968 5.714737 6.539876 6.238863 5.031802 16 H 4.933066 6.345871 7.003513 6.490907 5.183902 17 H 6.151338 7.552677 8.515544 8.328575 7.151674 18 H 5.846720 7.048916 8.266435 8.501540 7.601544 19 H 4.064898 4.995000 6.320571 6.869232 6.283225 20 C 3.822325 4.982298 5.176327 4.297382 2.925779 21 O 4.839326 6.052189 6.278659 5.378022 4.014572 22 H 4.108068 5.053812 4.988020 3.917873 2.619794 23 H 3.444980 3.888754 3.404650 2.115613 1.083415 24 H 3.893178 3.389098 2.172630 1.086620 2.128558 25 H 3.424640 2.136568 1.086195 2.176903 3.408586 26 H 2.166499 1.087327 2.139405 3.407497 3.893594 6 7 8 9 10 6 C 0.000000 7 C 1.423572 0.000000 8 C 2.473596 1.423964 0.000000 9 C 2.850152 2.471642 1.445092 0.000000 10 C 2.452040 2.824141 2.456339 1.397814 0.000000 11 H 3.436576 3.912470 3.440007 2.146741 1.088387 12 C 4.279451 3.777631 2.486149 1.429304 2.457214 13 C 5.117482 4.272287 2.849447 2.433456 3.706994 14 C 4.913397 3.760980 2.440634 2.805284 4.203094 15 C 3.806922 2.516717 1.431391 2.457716 3.739584 16 H 4.164041 2.750696 2.169339 3.438090 4.616934 17 H 5.884439 4.640977 3.422092 3.892005 5.289811 18 H 6.178685 5.358665 3.935691 3.422926 4.590324 19 H 4.889458 4.636255 3.460713 2.167244 2.669339 20 C 2.496031 1.483373 2.531430 3.843147 4.306757 21 O 3.583699 2.417249 3.026273 4.446265 5.147689 22 H 2.695668 2.189542 3.437733 4.620894 4.850456 23 H 2.186654 2.776400 4.187891 4.947540 4.626877 24 H 3.427496 4.644325 5.888111 6.150151 5.290416 25 H 3.940488 5.363522 6.185651 5.848612 4.592969 26 H 3.460435 4.638845 4.895743 4.067034 2.671472 11 12 13 14 15 11 H 0.000000 12 C 2.668048 0.000000 13 C 4.031693 1.368258 0.000000 14 C 4.824344 2.412613 1.422265 0.000000 15 C 4.602909 2.812962 2.436497 1.372470 0.000000 16 H 5.556039 3.893794 3.416592 2.132216 1.081027 17 H 5.891937 3.389449 2.171780 1.086760 2.127867 18 H 4.730139 2.135705 1.086430 2.177439 3.411174 19 H 2.416754 1.087342 2.140392 3.409124 3.900212 20 C 5.394896 5.016392 5.223490 4.354935 2.983215 21 O 6.223213 5.417341 5.345745 4.246577 2.942211 22 H 5.915314 5.876503 6.183393 5.364001 4.005077 23 H 5.563726 6.361569 7.021241 6.512445 5.208070 24 H 5.893606 7.551139 8.512889 8.326834 7.152903 25 H 4.733878 7.049596 8.266609 8.502902 7.607374 26 H 2.420472 4.995439 6.320730 6.870447 6.289791 16 17 18 19 20 16 H 0.000000 17 H 2.449870 0.000000 18 H 4.301441 2.494793 0.000000 19 H 4.981068 4.299979 2.477557 0.000000 20 C 2.633805 4.989891 6.281943 5.966992 0.000000 21 O 2.225008 4.655332 6.336242 6.443986 1.220538 22 H 3.642501 5.997872 7.247782 6.767951 1.108486 23 H 5.132848 7.326868 8.105907 7.049685 2.593001 24 H 7.302034 9.266286 9.554171 7.955248 4.924661 25 H 8.088087 9.556749 9.181715 7.109372 6.232373 26 H 7.036877 7.957000 7.109203 4.836112 5.939168 21 22 23 24 25 21 O 0.000000 22 H 2.005212 0.000000 23 H 3.559130 2.015789 0.000000 24 H 5.945181 4.366444 2.424097 0.000000 25 H 7.331369 5.980577 4.285453 2.495928 0.000000 26 H 6.977446 6.080298 4.975878 4.299407 2.477510 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9687224 0.4432803 0.3052033 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6539693248 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000681 -0.008230 0.002389 Rot= 0.999997 -0.001312 0.000288 -0.001796 Ang= -0.26 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) = -652.843840606 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287971 0.000097698 -0.000186952 2 6 0.000061600 0.000017271 -0.000003090 3 6 -0.000000663 0.000011240 -0.000031070 4 6 0.000062215 -0.000007801 -0.000021459 5 6 0.000092493 -0.000260409 0.000064332 6 6 0.000267187 -0.003183555 -0.000170340 7 6 -0.002296924 0.001640793 -0.001913714 8 6 0.000084581 -0.000403380 0.000553383 9 6 -0.000042739 0.000086467 0.000094217 10 6 0.000009100 0.000131107 0.000016797 11 1 0.000014266 -0.000077353 -0.000009411 12 6 -0.000008743 -0.000001507 -0.000094008 13 6 0.000024720 -0.000007416 0.000151858 14 6 0.000369454 -0.000000648 -0.000274549 15 6 0.000128587 -0.000273275 0.000400120 16 1 0.000278619 0.000090455 -0.000264083 17 1 -0.000007341 0.000050710 0.000005592 18 1 0.000030595 -0.000002148 -0.000017831 19 1 0.000000325 -0.000008361 -0.000010239 20 6 0.004562300 0.011012745 0.005857511 21 8 -0.002748910 -0.005996364 -0.002763756 22 1 -0.000627064 -0.002970290 -0.001391848 23 1 0.000036607 0.000030013 0.000031352 24 1 -0.000002765 0.000023054 -0.000007068 25 1 0.000000656 -0.000000318 0.000000853 26 1 -0.000000186 0.000001271 -0.000016595 ------------------------------------------------------------------- Cartesian Forces: Max 0.011012745 RMS 0.001832649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007138078 RMS 0.000930729 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00879 0.01365 0.01535 0.01656 0.01769 Eigenvalues --- 0.01857 0.01913 0.01958 0.02034 0.02074 Eigenvalues --- 0.02110 0.02149 0.02151 0.02182 0.02215 Eigenvalues --- 0.02242 0.02305 0.02459 0.02505 0.02584 Eigenvalues --- 0.02783 0.04922 0.13934 0.14046 0.14573 Eigenvalues --- 0.14858 0.15506 0.15773 0.15883 0.15997 Eigenvalues --- 0.16000 0.16188 0.18870 0.20605 0.21226 Eigenvalues --- 0.21584 0.22155 0.22190 0.23041 0.24110 Eigenvalues --- 0.24663 0.24945 0.29055 0.30310 0.32682 Eigenvalues --- 0.33340 0.35005 0.35127 0.35141 0.35183 Eigenvalues --- 0.35193 0.35229 0.35259 0.35493 0.35926 Eigenvalues --- 0.36216 0.37844 0.38394 0.39278 0.39804 Eigenvalues --- 0.40667 0.41335 0.44199 0.46020 0.48476 Eigenvalues --- 0.48719 0.49368 0.50167 0.51774 0.75674 Eigenvalues --- 0.848731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.33132310D-04 EMin= 8.78749771D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01331940 RMS(Int)= 0.00050945 Iteration 2 RMS(Cart)= 0.00049022 RMS(Int)= 0.00012080 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00012080 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70087 -0.00001 0.00000 -0.00010 -0.00010 2.70078 R2 2.72948 0.00024 0.00000 -0.00031 -0.00031 2.72917 R3 2.64099 0.00020 0.00000 0.00043 0.00042 2.64141 R4 2.58569 0.00007 0.00000 0.00043 0.00044 2.58613 R5 2.05475 -0.00001 0.00000 0.00001 0.00001 2.05476 R6 2.68730 0.00005 0.00000 0.00047 0.00047 2.68777 R7 2.05261 0.00000 0.00000 0.00005 0.00005 2.05266 R8 2.59295 -0.00006 0.00000 -0.00023 -0.00023 2.59272 R9 2.05341 -0.00000 0.00000 -0.00004 -0.00004 2.05337 R10 2.70798 0.00009 0.00000 -0.00053 -0.00053 2.70745 R11 2.04736 0.00002 0.00000 0.00066 0.00066 2.04802 R12 2.69016 -0.00047 0.00000 -0.00357 -0.00357 2.68659 R13 2.69090 -0.00123 0.00000 -0.00319 -0.00319 2.68771 R14 2.80317 0.00018 0.00000 0.00314 0.00314 2.80631 R15 2.73083 -0.00040 0.00000 0.00004 0.00004 2.73087 R16 2.70494 -0.00023 0.00000 0.00011 0.00011 2.70505 R17 2.64148 0.00000 0.00000 0.00029 0.00029 2.64177 R18 2.70099 0.00003 0.00000 0.00024 0.00024 2.70123 R19 2.05675 -0.00001 0.00000 -0.00005 -0.00005 2.05670 R20 2.58563 0.00017 0.00000 0.00007 0.00007 2.58570 R21 2.05478 -0.00001 0.00000 -0.00002 -0.00002 2.05476 R22 2.68769 0.00023 0.00000 0.00067 0.00067 2.68836 R23 2.05305 -0.00002 0.00000 -0.00000 -0.00000 2.05305 R24 2.59359 -0.00028 0.00000 -0.00081 -0.00081 2.59278 R25 2.05368 -0.00001 0.00000 -0.00007 -0.00007 2.05361 R26 2.04285 0.00038 0.00000 0.00081 0.00081 2.04365 R27 2.30648 -0.00072 0.00000 -0.00214 -0.00214 2.30434 R28 2.09474 0.00011 0.00000 0.00199 0.00199 2.09672 A1 2.09177 -0.00021 0.00000 -0.00234 -0.00234 2.08942 A2 2.10994 0.00008 0.00000 0.00264 0.00265 2.11258 A3 2.08144 0.00014 0.00000 -0.00029 -0.00029 2.08115 A4 2.11224 0.00005 0.00000 -0.00002 -0.00003 2.11221 A5 2.06297 -0.00004 0.00000 0.00043 0.00043 2.06340 A6 2.10795 -0.00001 0.00000 -0.00039 -0.00039 2.10755 A7 2.08685 0.00009 0.00000 0.00152 0.00152 2.08837 A8 2.10478 -0.00005 0.00000 -0.00079 -0.00079 2.10400 A9 2.09148 -0.00005 0.00000 -0.00072 -0.00072 2.09077 A10 2.11389 -0.00003 0.00000 -0.00108 -0.00108 2.11282 A11 2.08400 0.00002 0.00000 0.00011 0.00011 2.08411 A12 2.08524 0.00001 0.00000 0.00097 0.00097 2.08621 A13 2.11947 -0.00008 0.00000 -0.00122 -0.00123 2.11825 A14 2.06845 -0.00001 0.00000 0.00283 0.00284 2.07129 A15 2.09500 0.00009 0.00000 -0.00162 -0.00162 2.09338 A16 2.04176 0.00018 0.00000 0.00326 0.00326 2.04501 A17 2.08210 -0.00043 0.00000 -0.00017 -0.00017 2.08193 A18 2.15909 0.00025 0.00000 -0.00308 -0.00307 2.15602 A19 2.10506 0.00033 0.00000 0.00207 0.00205 2.10711 A20 2.06498 0.00117 0.00000 0.00072 0.00071 2.06570 A21 2.11303 -0.00149 0.00000 -0.00266 -0.00267 2.11036 A22 2.07633 0.00050 0.00000 -0.00027 -0.00027 2.07606 A23 2.15764 -0.00105 0.00000 -0.00168 -0.00168 2.15596 A24 2.04884 0.00055 0.00000 0.00193 0.00193 2.05077 A25 2.08626 -0.00033 0.00000 -0.00043 -0.00044 2.08582 A26 2.09000 -0.00032 0.00000 -0.00189 -0.00189 2.08811 A27 2.10693 0.00065 0.00000 0.00232 0.00232 2.10925 A28 2.13334 -0.00017 0.00000 -0.00042 -0.00043 2.13292 A29 2.07474 0.00009 0.00000 0.00024 0.00024 2.07498 A30 2.07502 0.00008 0.00000 0.00022 0.00022 2.07525 A31 2.10952 -0.00008 0.00000 0.00016 0.00016 2.10968 A32 2.06404 0.00005 0.00000 0.00017 0.00017 2.06421 A33 2.10962 0.00003 0.00000 -0.00034 -0.00034 2.10929 A34 2.08839 0.00017 0.00000 0.00125 0.00125 2.08963 A35 2.10306 -0.00006 0.00000 -0.00044 -0.00044 2.10262 A36 2.09174 -0.00012 0.00000 -0.00080 -0.00080 2.09094 A37 2.11762 -0.00022 0.00000 -0.00122 -0.00122 2.11640 A38 2.08214 0.00010 0.00000 0.00025 0.00025 2.08239 A39 2.08342 0.00011 0.00000 0.00097 0.00097 2.08439 A40 2.11200 -0.00010 0.00000 -0.00022 -0.00023 2.11177 A41 2.07258 0.00012 0.00000 0.00170 0.00169 2.07427 A42 2.09844 -0.00002 0.00000 -0.00151 -0.00151 2.09693 A43 2.20754 -0.00090 0.00000 -0.00358 -0.00441 2.20313 A44 1.99880 0.00097 0.00000 0.00293 0.00211 2.00091 A45 2.07296 0.00070 0.00000 0.00686 0.00603 2.07899 D1 0.00942 -0.00004 0.00000 -0.00268 -0.00268 0.00674 D2 -3.14057 0.00000 0.00000 -0.00153 -0.00153 3.14109 D3 -3.12229 -0.00015 0.00000 -0.00430 -0.00430 -3.12658 D4 0.01091 -0.00010 0.00000 -0.00315 -0.00314 0.00777 D5 -0.02763 0.00008 0.00000 0.00451 0.00451 -0.02313 D6 3.13646 0.00016 0.00000 0.00394 0.00394 3.14040 D7 3.10423 0.00019 0.00000 0.00611 0.00611 3.11034 D8 -0.01486 0.00026 0.00000 0.00555 0.00554 -0.00931 D9 3.11185 0.00030 0.00000 0.00401 0.00401 3.11585 D10 -0.01625 0.00001 0.00000 0.00015 0.00016 -0.01609 D11 -0.01992 0.00020 0.00000 0.00241 0.00241 -0.01751 D12 3.13518 -0.00009 0.00000 -0.00144 -0.00144 3.13374 D13 0.00962 -0.00002 0.00000 -0.00063 -0.00063 0.00899 D14 3.13904 0.00001 0.00000 0.00051 0.00051 3.13956 D15 -3.12336 -0.00006 0.00000 -0.00181 -0.00181 -3.12517 D16 0.00606 -0.00003 0.00000 -0.00067 -0.00067 0.00539 D17 -0.00955 0.00004 0.00000 0.00195 0.00195 -0.00761 D18 3.12106 0.00000 0.00000 0.00204 0.00204 3.12310 D19 -3.13907 0.00001 0.00000 0.00082 0.00082 -3.13826 D20 -0.00846 -0.00003 0.00000 0.00091 0.00091 -0.00755 D21 -0.01010 0.00001 0.00000 0.00013 0.00013 -0.00997 D22 3.10711 -0.00007 0.00000 -0.00027 -0.00027 3.10684 D23 -3.14071 0.00005 0.00000 0.00004 0.00004 -3.14066 D24 -0.02350 -0.00003 0.00000 -0.00035 -0.00035 -0.02386 D25 0.02817 -0.00007 0.00000 -0.00327 -0.00327 0.02490 D26 -3.13701 -0.00016 0.00000 -0.00263 -0.00263 -3.13964 D27 -3.08867 0.00002 0.00000 -0.00293 -0.00293 -3.09160 D28 0.02934 -0.00007 0.00000 -0.00229 -0.00229 0.02704 D29 0.05824 -0.00069 0.00000 -0.01041 -0.01042 0.04782 D30 -3.09931 0.00049 0.00000 -0.00118 -0.00117 -3.10048 D31 -3.05925 -0.00060 0.00000 -0.01111 -0.01111 -3.07036 D32 0.06639 0.00057 0.00000 -0.00187 -0.00186 0.06452 D33 -0.06650 0.00064 0.00000 0.00747 0.00747 -0.05903 D34 3.10500 0.00055 0.00000 0.00834 0.00834 3.11335 D35 3.09149 -0.00059 0.00000 -0.00205 -0.00205 3.08945 D36 -0.02019 -0.00068 0.00000 -0.00118 -0.00118 -0.02136 D37 -2.51328 -0.00714 0.00000 0.00000 0.00000 -2.51328 D38 0.53190 0.00255 0.00000 0.07740 0.07741 0.60931 D39 0.61228 -0.00594 0.00000 0.00932 0.00931 0.62159 D40 -2.62573 0.00375 0.00000 0.08673 0.08673 -2.53900 D41 0.03179 -0.00022 0.00000 0.00034 0.00035 0.03213 D42 -3.11221 -0.00012 0.00000 0.00035 0.00035 -3.11185 D43 -3.13786 -0.00017 0.00000 -0.00053 -0.00053 -3.13839 D44 0.00133 -0.00006 0.00000 -0.00052 -0.00052 0.00081 D45 3.11071 0.00014 0.00000 -0.00051 -0.00051 3.11019 D46 -0.05080 0.00004 0.00000 -0.00265 -0.00265 -0.05345 D47 -0.00141 0.00006 0.00000 0.00038 0.00038 -0.00103 D48 3.12027 -0.00005 0.00000 -0.00176 -0.00176 3.11851 D49 0.01139 -0.00021 0.00000 -0.00538 -0.00537 0.00601 D50 3.13948 0.00008 0.00000 -0.00152 -0.00152 3.13795 D51 -3.12778 -0.00031 0.00000 -0.00538 -0.00537 -3.13316 D52 0.00031 -0.00002 0.00000 -0.00152 -0.00152 -0.00122 D53 -0.00131 0.00003 0.00000 0.00031 0.00031 -0.00101 D54 3.14061 -0.00001 0.00000 -0.00056 -0.00056 3.14005 D55 3.13785 0.00013 0.00000 0.00031 0.00031 3.13816 D56 -0.00341 0.00009 0.00000 -0.00055 -0.00056 -0.00397 D57 0.00128 0.00001 0.00000 0.00008 0.00008 0.00135 D58 -3.14003 -0.00000 0.00000 -0.00041 -0.00041 -3.14044 D59 -3.14065 0.00005 0.00000 0.00096 0.00096 -3.13969 D60 0.00122 0.00004 0.00000 0.00048 0.00048 0.00170 D61 -0.00135 -0.00001 0.00000 -0.00023 -0.00023 -0.00158 D62 -3.13910 0.00003 0.00000 0.00080 0.00080 -3.13830 D63 3.13997 -0.00000 0.00000 0.00025 0.00025 3.14022 D64 0.00222 0.00004 0.00000 0.00127 0.00127 0.00349 D65 0.00143 -0.00002 0.00000 -0.00001 -0.00001 0.00142 D66 -3.11995 0.00008 0.00000 0.00212 0.00212 -3.11784 D67 3.13918 -0.00006 0.00000 -0.00104 -0.00104 3.13814 D68 0.01780 0.00004 0.00000 0.00109 0.00109 0.01889 Item Value Threshold Converged? Maximum Force 0.003482 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.102705 0.001800 NO RMS Displacement 0.013403 0.001200 NO Predicted change in Energy=-2.705931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016624 0.013200 -0.004077 2 6 0 0.001274 0.067803 1.423956 3 6 0 1.180606 0.166007 2.111254 4 6 0 2.408799 0.225827 1.396469 5 6 0 2.432906 0.177770 0.025516 6 6 0 1.226744 0.053630 -0.737665 7 6 0 1.198387 -0.002735 -2.157946 8 6 0 -0.038413 -0.039585 -2.859252 9 6 0 -1.269370 -0.093472 -2.104141 10 6 0 -1.221870 -0.069166 -0.707193 11 1 0 -2.155067 -0.106758 -0.148392 12 6 0 -2.519150 -0.167904 -2.793907 13 6 0 -2.566444 -0.187697 -4.161242 14 6 0 -1.357783 -0.135306 -4.909735 15 6 0 -0.137295 -0.063040 -4.287090 16 1 0 0.769012 -0.001869 -4.873952 17 1 0 -1.403355 -0.148312 -5.995426 18 1 0 -3.520067 -0.243299 -4.678771 19 1 0 -3.431458 -0.208909 -2.203739 20 6 0 2.490784 -0.013343 -2.889332 21 8 0 2.718056 0.526382 -3.958908 22 1 0 3.308719 -0.559232 -2.375460 23 1 0 3.387557 0.259190 -0.481002 24 1 0 3.341615 0.321214 1.945517 25 1 0 1.185188 0.208862 3.196621 26 1 0 -0.948864 0.036161 1.951713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429189 0.000000 3 C 2.435433 1.368519 0.000000 4 C 2.808811 2.412862 1.422306 0.000000 5 C 2.455231 2.807234 2.432837 1.372007 0.000000 6 C 1.444213 2.484871 2.851508 2.445697 1.432719 7 C 2.472986 3.777311 4.272571 3.761809 2.514782 8 C 2.855746 4.284738 5.121933 4.916345 3.804806 9 C 2.447656 3.753400 4.882547 5.087745 4.279704 10 C 1.397775 2.461024 3.710909 4.206445 3.735670 11 H 2.146662 2.674427 4.038207 4.829709 4.600076 12 C 3.752144 4.919194 6.153072 6.480660 5.708897 13 C 4.880980 6.152471 7.315032 7.470756 6.531157 14 C 5.087852 6.481044 7.471847 7.354303 6.230894 15 C 4.285391 5.714225 6.536676 6.234492 5.026182 16 H 4.932863 6.344913 6.999335 6.485285 5.177413 17 H 6.151859 7.554265 8.514335 8.325419 7.146675 18 H 5.847450 7.052653 8.268513 8.501769 7.599047 19 H 4.068038 5.002039 6.326995 6.874525 6.285688 20 C 3.822629 4.980833 5.172484 4.293252 2.921680 21 O 4.835547 6.047017 6.272199 5.372712 4.009797 22 H 4.124202 5.076212 5.018510 3.956466 2.659870 23 H 3.446218 3.890039 3.405746 2.117541 1.083766 24 H 3.895325 3.390298 2.172905 1.086599 2.129021 25 H 3.424487 2.136327 1.086223 2.176708 3.407884 26 H 2.166728 1.087333 2.139383 3.408544 3.894440 6 7 8 9 10 6 C 0.000000 7 C 1.421682 0.000000 8 C 2.471931 1.422273 0.000000 9 C 2.849471 2.470011 1.445113 0.000000 10 C 2.451881 2.822542 2.456176 1.397966 0.000000 11 H 3.436512 3.910855 3.439985 2.146996 1.088361 12 C 4.278894 3.775157 2.484913 1.429429 2.459077 13 C 5.115408 4.268648 2.847465 2.433710 3.708420 14 C 4.911379 3.758181 2.440160 2.807299 4.205259 15 C 3.804292 2.514148 1.431451 2.459225 3.740589 16 H 4.161907 2.749737 2.170801 3.440239 4.618444 17 H 5.882368 4.638588 3.422057 3.893977 5.291937 18 H 6.176787 5.355020 3.933709 3.422982 4.591891 19 H 4.890516 4.634660 3.459931 2.167457 2.672350 20 C 2.496388 1.485034 2.529512 3.842096 4.306814 21 O 3.581049 2.415123 3.021205 4.441165 5.143087 22 H 2.718932 2.193286 3.421605 4.609712 4.852785 23 H 2.185691 2.770057 4.181221 4.944282 4.626641 24 H 3.426915 4.640773 5.885623 6.150843 5.292888 25 H 3.937567 5.358763 6.183246 5.849303 4.594671 26 H 3.459238 4.636971 4.896942 4.070562 2.674959 11 12 13 14 15 11 H 0.000000 12 C 2.671150 0.000000 13 C 4.034693 1.368296 0.000000 14 C 4.827718 2.413828 1.422620 0.000000 15 C 4.604578 2.813152 2.435599 1.372042 0.000000 16 H 5.558072 3.894376 3.415810 2.131277 1.081454 17 H 5.895303 3.390443 2.172224 1.086724 2.128048 18 H 4.733519 2.135470 1.086427 2.177264 3.410139 19 H 2.421582 1.087330 2.140214 3.409980 3.900402 20 C 5.394943 5.013226 5.217634 4.348375 2.977079 21 O 6.218378 5.409953 5.336365 4.237259 2.933966 22 H 5.917561 5.855962 6.151796 5.327148 3.971845 23 H 5.564642 6.357762 7.013844 6.502888 5.197569 24 H 5.897553 7.553141 8.512147 8.323895 7.148137 25 H 4.737725 7.053404 8.268625 8.502833 7.604527 26 H 2.426065 5.002834 6.327313 6.875760 6.292150 16 17 18 19 20 16 H 0.000000 17 H 2.449148 0.000000 18 H 4.300300 2.494608 0.000000 19 H 4.981652 4.300438 2.476857 0.000000 20 C 2.627422 4.983006 6.275771 5.965000 0.000000 21 O 2.217009 4.646358 6.326515 6.437219 1.219405 22 H 3.605998 5.956227 7.213693 6.751459 1.109539 23 H 5.120834 7.316267 8.098706 7.048823 2.584285 24 H 7.295740 9.262492 9.554190 7.960645 4.920529 25 H 8.084044 9.556247 9.185080 7.117011 6.228385 26 H 7.038625 7.962261 7.117057 4.846762 5.938800 21 22 23 24 25 21 O 0.000000 22 H 2.008667 0.000000 23 H 3.551824 2.065188 0.000000 24 H 5.940803 4.409888 2.427746 0.000000 25 H 7.324759 6.012275 4.286943 2.495609 0.000000 26 H 6.972951 6.099667 4.977188 4.299943 2.476652 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704827 0.4433483 0.3054671 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.8884828207 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001102 0.002098 0.003124 Rot= 0.999999 -0.000593 0.000103 -0.001279 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.844110248 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016418 -0.000003181 -0.000032525 2 6 0.000019766 -0.000003048 0.000045001 3 6 -0.000047974 -0.000000868 0.000001649 4 6 0.000031899 -0.000018752 -0.000053621 5 6 0.000004871 -0.000005394 0.000069138 6 6 -0.000008267 -0.003047477 0.000077238 7 6 -0.000581422 0.002942128 -0.001087971 8 6 0.000014881 -0.000087457 0.000007436 9 6 0.000022380 0.000028532 -0.000015749 10 6 -0.000007802 0.000013846 0.000023112 11 1 -0.000002032 -0.000007760 -0.000004658 12 6 -0.000005663 -0.000015641 -0.000035457 13 6 -0.000029516 -0.000035613 0.000048106 14 6 0.000025172 0.000038327 -0.000007807 15 6 -0.000003481 0.000037354 -0.000036062 16 1 -0.000002486 -0.000029300 0.000010189 17 1 -0.000002578 -0.000008048 0.000005728 18 1 -0.000008031 0.000004334 0.000007358 19 1 -0.000006687 0.000009883 0.000003259 20 6 0.001763443 0.003528250 0.002851739 21 8 -0.001155032 -0.003315074 -0.001819427 22 1 -0.000027132 -0.000006614 -0.000032662 23 1 0.000024017 -0.000028173 -0.000017208 24 1 0.000001434 0.000010792 -0.000000684 25 1 -0.000000390 0.000002607 -0.000002536 26 1 -0.000002953 -0.000003653 -0.000003587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003528250 RMS 0.000868518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004217104 RMS 0.000469016 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.70D-04 DEPred=-2.71D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.6864D+00 3.6074D-01 Trust test= 9.96D-01 RLast= 1.20D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.01366 0.01531 0.01656 0.01769 Eigenvalues --- 0.01856 0.01913 0.01958 0.02035 0.02074 Eigenvalues --- 0.02109 0.02150 0.02151 0.02181 0.02215 Eigenvalues --- 0.02244 0.02304 0.02456 0.02505 0.02585 Eigenvalues --- 0.02783 0.04919 0.13934 0.14047 0.14570 Eigenvalues --- 0.14857 0.15507 0.15772 0.15883 0.15997 Eigenvalues --- 0.16000 0.16186 0.18868 0.20593 0.21228 Eigenvalues --- 0.21592 0.22155 0.22191 0.23043 0.24109 Eigenvalues --- 0.24663 0.24944 0.29050 0.30302 0.32683 Eigenvalues --- 0.33341 0.35005 0.35127 0.35141 0.35183 Eigenvalues --- 0.35193 0.35229 0.35259 0.35493 0.35926 Eigenvalues --- 0.36218 0.37846 0.38390 0.39281 0.39802 Eigenvalues --- 0.40667 0.41337 0.44199 0.46021 0.48473 Eigenvalues --- 0.48721 0.49367 0.50168 0.51787 0.75710 Eigenvalues --- 0.848811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.89986960D-07 EMin= 8.81974222D-03 Quartic linear search produced a step of 0.01113. Iteration 1 RMS(Cart)= 0.00152575 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70078 0.00002 -0.00000 0.00007 0.00007 2.70085 R2 2.72917 0.00001 -0.00000 0.00007 0.00007 2.72924 R3 2.64141 -0.00002 0.00000 -0.00009 -0.00009 2.64132 R4 2.58613 -0.00002 0.00000 -0.00007 -0.00007 2.58606 R5 2.05476 0.00000 0.00000 0.00000 0.00001 2.05477 R6 2.68777 0.00004 0.00001 0.00009 0.00009 2.68786 R7 2.05266 -0.00000 0.00000 -0.00001 -0.00001 2.05266 R8 2.59272 -0.00004 -0.00000 -0.00010 -0.00010 2.59262 R9 2.05337 0.00000 -0.00000 0.00000 0.00000 2.05338 R10 2.70745 0.00003 -0.00001 0.00012 0.00012 2.70756 R11 2.04802 0.00003 0.00001 0.00004 0.00005 2.04807 R12 2.68659 -0.00002 -0.00004 0.00001 -0.00003 2.68656 R13 2.68771 0.00003 -0.00004 0.00010 0.00007 2.68778 R14 2.80631 0.00001 0.00003 0.00004 0.00007 2.80638 R15 2.73087 0.00001 0.00000 0.00001 0.00001 2.73088 R16 2.70505 0.00002 0.00000 0.00005 0.00005 2.70510 R17 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64178 R18 2.70123 0.00000 0.00000 -0.00001 -0.00001 2.70122 R19 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R20 2.58570 -0.00005 0.00000 -0.00009 -0.00009 2.58562 R21 2.05476 0.00001 -0.00000 0.00002 0.00002 2.05477 R22 2.68836 0.00003 0.00001 0.00006 0.00007 2.68843 R23 2.05305 0.00000 -0.00000 0.00001 0.00001 2.05306 R24 2.59278 0.00001 -0.00001 0.00003 0.00002 2.59281 R25 2.05361 -0.00001 -0.00000 -0.00002 -0.00002 2.05360 R26 2.04365 -0.00001 0.00001 -0.00004 -0.00003 2.04362 R27 2.30434 -0.00009 -0.00002 -0.00008 -0.00010 2.30424 R28 2.09672 -0.00003 0.00002 -0.00015 -0.00013 2.09660 A1 2.08942 -0.00000 -0.00003 0.00005 0.00003 2.08945 A2 2.11258 0.00000 0.00003 -0.00007 -0.00004 2.11254 A3 2.08115 0.00000 -0.00000 0.00002 0.00002 2.08117 A4 2.11221 -0.00000 -0.00000 0.00000 0.00000 2.11221 A5 2.06340 -0.00000 0.00000 -0.00005 -0.00004 2.06336 A6 2.10755 0.00001 -0.00000 0.00004 0.00004 2.10759 A7 2.08837 0.00001 0.00002 -0.00001 0.00000 2.08837 A8 2.10400 -0.00000 -0.00001 0.00000 -0.00001 2.10399 A9 2.09077 -0.00000 -0.00001 0.00001 0.00001 2.09077 A10 2.11282 0.00000 -0.00001 0.00002 0.00001 2.11282 A11 2.08411 0.00000 0.00000 0.00001 0.00001 2.08412 A12 2.08621 -0.00000 0.00001 -0.00003 -0.00002 2.08619 A13 2.11825 0.00000 -0.00001 0.00006 0.00005 2.11830 A14 2.07129 0.00000 0.00003 -0.00008 -0.00005 2.07124 A15 2.09338 -0.00001 -0.00002 0.00003 0.00002 2.09340 A16 2.04501 -0.00000 0.00004 -0.00011 -0.00007 2.04494 A17 2.08193 0.00003 -0.00000 0.00006 0.00005 2.08199 A18 2.15602 -0.00003 -0.00003 0.00006 0.00003 2.15604 A19 2.10711 -0.00001 0.00002 -0.00005 -0.00002 2.10709 A20 2.06570 0.00001 0.00001 0.00017 0.00017 2.06587 A21 2.11036 0.00001 -0.00003 -0.00012 -0.00015 2.11020 A22 2.07606 -0.00000 -0.00000 0.00000 0.00000 2.07606 A23 2.15596 0.00003 -0.00002 0.00014 0.00013 2.15609 A24 2.05077 -0.00003 0.00002 -0.00014 -0.00011 2.05066 A25 2.08582 0.00002 -0.00000 0.00007 0.00006 2.08588 A26 2.08811 0.00002 -0.00002 0.00013 0.00011 2.08822 A27 2.10925 -0.00004 0.00003 -0.00020 -0.00017 2.10908 A28 2.13292 -0.00001 -0.00000 -0.00003 -0.00003 2.13288 A29 2.07498 0.00001 0.00000 0.00007 0.00007 2.07506 A30 2.07525 -0.00000 0.00000 -0.00004 -0.00004 2.07521 A31 2.10968 0.00000 0.00000 0.00001 0.00001 2.10969 A32 2.06421 -0.00000 0.00000 0.00000 0.00001 2.06422 A33 2.10929 -0.00000 -0.00000 -0.00001 -0.00001 2.10927 A34 2.08963 -0.00001 0.00001 -0.00007 -0.00006 2.08957 A35 2.10262 -0.00001 -0.00000 -0.00004 -0.00005 2.10257 A36 2.09094 0.00001 -0.00001 0.00011 0.00010 2.09104 A37 2.11640 0.00001 -0.00001 0.00006 0.00005 2.11644 A38 2.08239 -0.00001 0.00000 -0.00002 -0.00002 2.08237 A39 2.08439 -0.00000 0.00001 -0.00003 -0.00002 2.08437 A40 2.11177 -0.00000 -0.00000 0.00002 0.00001 2.11179 A41 2.07427 -0.00000 0.00002 0.00002 0.00004 2.07431 A42 2.09693 0.00001 -0.00002 -0.00002 -0.00004 2.09689 A43 2.20313 -0.00005 -0.00005 -0.00043 -0.00049 2.20264 A44 2.00091 0.00006 0.00002 0.00040 0.00041 2.00132 A45 2.07899 0.00005 0.00007 0.00003 0.00009 2.07908 D1 0.00674 -0.00003 -0.00003 -0.00033 -0.00036 0.00637 D2 3.14109 0.00000 -0.00002 -0.00019 -0.00020 3.14088 D3 -3.12658 -0.00010 -0.00005 -0.00054 -0.00058 -3.12717 D4 0.00777 -0.00007 -0.00003 -0.00039 -0.00042 0.00734 D5 -0.02313 0.00006 0.00005 0.00083 0.00088 -0.02225 D6 3.14040 0.00011 0.00004 0.00024 0.00028 3.14068 D7 3.11034 0.00013 0.00007 0.00103 0.00110 3.11144 D8 -0.00931 0.00018 0.00006 0.00044 0.00050 -0.00882 D9 3.11585 0.00022 0.00004 0.00084 0.00088 3.11673 D10 -0.01609 0.00003 0.00000 0.00027 0.00027 -0.01582 D11 -0.01751 0.00015 0.00003 0.00064 0.00066 -0.01684 D12 3.13374 -0.00004 -0.00002 0.00007 0.00005 3.13379 D13 0.00899 -0.00001 -0.00001 -0.00035 -0.00036 0.00864 D14 3.13956 0.00001 0.00001 -0.00003 -0.00003 3.13953 D15 -3.12517 -0.00005 -0.00002 -0.00050 -0.00052 -3.12569 D16 0.00539 -0.00002 -0.00001 -0.00018 -0.00019 0.00520 D17 -0.00761 0.00003 0.00002 0.00053 0.00055 -0.00706 D18 3.12310 0.00001 0.00002 0.00047 0.00049 3.12359 D19 -3.13826 0.00001 0.00001 0.00021 0.00022 -3.13804 D20 -0.00755 -0.00001 0.00001 0.00015 0.00016 -0.00738 D21 -0.00997 -0.00000 0.00000 0.00001 0.00001 -0.00996 D22 3.10684 -0.00003 -0.00000 0.00073 0.00073 3.10756 D23 -3.14066 0.00002 0.00000 0.00006 0.00006 -3.14060 D24 -0.02386 -0.00001 -0.00000 0.00079 0.00078 -0.02308 D25 0.02490 -0.00004 -0.00004 -0.00067 -0.00071 0.02419 D26 -3.13964 -0.00009 -0.00003 -0.00005 -0.00008 -3.13973 D27 -3.09160 -0.00002 -0.00003 -0.00141 -0.00144 -3.09304 D28 0.02704 -0.00007 -0.00003 -0.00079 -0.00081 0.02623 D29 0.04782 -0.00051 -0.00012 -0.00154 -0.00166 0.04616 D30 -3.10048 0.00057 -0.00001 -0.00189 -0.00190 -3.10239 D31 -3.07036 -0.00046 -0.00012 -0.00217 -0.00230 -3.07266 D32 0.06452 0.00063 -0.00002 -0.00252 -0.00254 0.06198 D33 -0.05903 0.00052 0.00008 0.00158 0.00166 -0.05737 D34 3.11335 0.00044 0.00009 0.00109 0.00118 3.11453 D35 3.08945 -0.00060 -0.00002 0.00193 0.00191 3.09135 D36 -0.02136 -0.00067 -0.00001 0.00145 0.00143 -0.01993 D37 -2.51328 -0.00422 0.00000 0.00000 0.00000 -2.51328 D38 0.60931 -0.00052 0.00086 -0.00027 0.00059 0.60990 D39 0.62159 -0.00313 0.00010 -0.00035 -0.00024 0.62135 D40 -2.53900 0.00057 0.00096 -0.00062 0.00035 -2.53866 D41 0.03213 -0.00019 0.00000 -0.00051 -0.00050 0.03163 D42 -3.11185 -0.00011 0.00000 -0.00026 -0.00026 -3.11211 D43 -3.13839 -0.00012 -0.00001 -0.00004 -0.00005 -3.13844 D44 0.00081 -0.00004 -0.00001 0.00020 0.00020 0.00101 D45 3.11019 0.00010 -0.00001 0.00030 0.00030 3.11049 D46 -0.05345 0.00008 -0.00003 0.00107 0.00104 -0.05241 D47 -0.00103 0.00003 0.00000 -0.00018 -0.00017 -0.00121 D48 3.11851 0.00001 -0.00002 0.00059 0.00057 3.11908 D49 0.00601 -0.00014 -0.00006 -0.00060 -0.00066 0.00535 D50 3.13795 0.00004 -0.00002 -0.00003 -0.00005 3.13791 D51 -3.13316 -0.00022 -0.00006 -0.00085 -0.00091 -3.13407 D52 -0.00122 -0.00003 -0.00002 -0.00028 -0.00030 -0.00151 D53 -0.00101 0.00003 0.00000 -0.00001 -0.00001 -0.00101 D54 3.14005 -0.00000 -0.00001 0.00009 0.00008 3.14013 D55 3.13816 0.00010 0.00000 0.00024 0.00024 3.13840 D56 -0.00397 0.00008 -0.00001 0.00034 0.00033 -0.00364 D57 0.00135 0.00000 0.00000 -0.00021 -0.00021 0.00114 D58 -3.14044 -0.00001 -0.00000 0.00008 0.00008 -3.14036 D59 -3.13969 0.00003 0.00001 -0.00031 -0.00030 -3.13999 D60 0.00170 0.00002 0.00001 -0.00002 -0.00001 0.00169 D61 -0.00158 -0.00001 -0.00000 0.00024 0.00024 -0.00134 D62 -3.13830 -0.00001 0.00001 -0.00031 -0.00030 -3.13861 D63 3.14022 -0.00000 0.00000 -0.00005 -0.00005 3.14017 D64 0.00349 0.00000 0.00001 -0.00060 -0.00059 0.00290 D65 0.00142 -0.00000 -0.00000 -0.00004 -0.00004 0.00138 D66 -3.11784 0.00002 0.00002 -0.00082 -0.00079 -3.11863 D67 3.13814 -0.00001 -0.00001 0.00051 0.00050 3.13864 D68 0.01889 0.00001 0.00001 -0.00027 -0.00026 0.01863 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007044 0.001800 NO RMS Displacement 0.001526 0.001200 NO Predicted change in Energy=-3.175844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016695 0.014212 -0.004133 2 6 0 0.001109 0.068612 1.423947 3 6 0 1.180426 0.165640 2.111365 4 6 0 2.408823 0.223988 1.396711 5 6 0 2.433027 0.176305 0.025799 6 6 0 1.226773 0.054050 -0.737656 7 6 0 1.198533 -0.001753 -2.157945 8 6 0 -0.038249 -0.039502 -2.859310 9 6 0 -1.269252 -0.092786 -2.104220 10 6 0 -1.221903 -0.067649 -0.707280 11 1 0 -2.155188 -0.104752 -0.148593 12 6 0 -2.519063 -0.167789 -2.793862 13 6 0 -2.566434 -0.188691 -4.161132 14 6 0 -1.357757 -0.136634 -4.909688 15 6 0 -0.137230 -0.063876 -4.287151 16 1 0 0.769048 -0.003715 -4.874133 17 1 0 -1.403337 -0.150807 -5.995355 18 1 0 -3.520117 -0.244650 -4.678520 19 1 0 -3.431357 -0.208241 -2.203615 20 6 0 2.490873 -0.010509 -2.889534 21 8 0 2.716775 0.530109 -3.958887 22 1 0 3.309608 -0.556001 -2.376659 23 1 0 3.387969 0.255884 -0.480519 24 1 0 3.341710 0.317984 1.945883 25 1 0 1.184924 0.208373 3.196734 26 1 0 -0.949129 0.037617 1.951569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429227 0.000000 3 C 2.435439 1.368483 0.000000 4 C 2.808827 2.412876 1.422355 0.000000 5 C 2.455262 2.807248 2.432840 1.371955 0.000000 6 C 1.444249 2.484953 2.851582 2.445740 1.432780 7 C 2.473043 3.777397 4.272629 3.761827 2.514840 8 C 2.855763 4.284802 5.121997 4.916432 3.804948 9 C 2.447593 3.753376 4.882506 5.087741 4.279751 10 C 1.397728 2.460987 3.710845 4.206425 3.735698 11 H 2.146666 2.674426 4.038174 4.829724 4.600123 12 C 3.752007 4.919051 6.152938 6.480622 5.708948 13 C 4.880879 6.152365 7.314966 7.470818 6.531327 14 C 5.087796 6.481017 7.471876 7.354444 6.231132 15 C 4.285425 5.714309 6.536811 6.234705 5.026475 16 H 4.933013 6.345138 6.999650 6.485693 5.177893 17 H 6.151809 7.554248 8.514392 8.325604 7.146957 18 H 5.847296 7.052466 8.268372 8.501788 7.599194 19 H 4.067815 5.001767 6.326720 6.874364 6.285632 20 C 3.822833 4.981095 5.172745 4.293439 2.921885 21 O 4.835090 6.046712 6.272254 5.373172 4.010413 22 H 4.125326 5.077491 5.019616 3.957035 2.660164 23 H 3.446315 3.890101 3.405768 2.117484 1.083792 24 H 3.895347 3.390313 2.172957 1.086602 2.128967 25 H 3.424490 2.136287 1.086219 2.176753 3.407876 26 H 2.166737 1.087335 2.139376 3.408584 3.894458 6 7 8 9 10 6 C 0.000000 7 C 1.421665 0.000000 8 C 2.471932 1.422310 0.000000 9 C 2.849421 2.470048 1.445119 0.000000 10 C 2.451887 2.822637 2.456229 1.397968 0.000000 11 H 3.436550 3.910952 3.440011 2.146975 1.088360 12 C 4.278841 3.775245 2.484992 1.429426 2.458958 13 C 5.115421 4.268803 2.847582 2.433673 3.708303 14 C 4.911416 3.758311 2.440202 2.807206 4.205169 15 C 3.804382 2.514287 1.431475 2.459166 3.740589 16 H 4.162126 2.749935 2.170835 3.440206 4.618511 17 H 5.882418 4.638713 3.422080 3.893876 5.291840 18 H 6.176779 5.355180 3.933830 3.422934 4.591717 19 H 4.890399 4.634717 3.459999 2.167465 2.672166 20 C 2.496537 1.485073 2.529469 3.842139 4.306995 21 O 3.580931 2.414815 3.020543 4.440293 5.142320 22 H 2.719686 2.193550 3.421675 4.610287 4.853855 23 H 2.185778 2.770156 4.181490 4.944460 4.626772 24 H 3.426952 4.640781 5.885728 6.150857 5.292878 25 H 3.937638 5.358817 6.183305 5.849255 4.594598 26 H 3.459299 4.637036 4.896959 4.070493 2.674877 11 12 13 14 15 11 H 0.000000 12 C 2.670922 0.000000 13 C 4.034431 1.368250 0.000000 14 C 4.827518 2.413778 1.422655 0.000000 15 C 4.604507 2.813155 2.435671 1.372054 0.000000 16 H 5.558066 3.894371 3.415850 2.131251 1.081438 17 H 5.895085 3.390382 2.172235 1.086716 2.128038 18 H 4.733164 2.135405 1.086431 2.177362 3.410245 19 H 2.421246 1.087339 2.140174 3.409952 3.900415 20 C 5.395139 5.013318 5.217765 4.348435 2.977097 21 O 6.217509 5.409099 5.335717 4.236789 2.933585 22 H 5.918775 5.856464 6.152002 5.326950 3.971505 23 H 5.564784 6.357993 7.014234 6.503347 5.198049 24 H 5.897578 7.553133 8.512257 8.324093 7.148395 25 H 4.737680 7.053244 8.268527 8.502842 7.604653 26 H 2.426011 5.002599 6.327085 6.875623 6.292147 16 17 18 19 20 16 H 0.000000 17 H 2.449088 0.000000 18 H 4.300378 2.494717 0.000000 19 H 4.981656 4.300401 2.476764 0.000000 20 C 2.627425 4.983040 6.275930 5.965098 0.000000 21 O 2.217270 4.646092 6.325895 6.436277 1.219351 22 H 3.605113 5.955752 7.213920 6.752146 1.109471 23 H 5.121522 7.316790 8.099098 7.048948 2.584395 24 H 7.296212 9.262748 9.554263 7.960508 4.920680 25 H 8.084357 9.556286 9.184893 7.116697 6.228649 26 H 7.038754 7.962123 7.116722 4.846386 5.939041 21 22 23 24 25 21 O 0.000000 22 H 2.008614 0.000000 23 H 3.553131 2.064133 0.000000 24 H 5.941536 4.410131 2.427638 0.000000 25 H 7.324821 6.013424 4.286940 2.495671 0.000000 26 H 6.972438 6.101048 4.977260 4.299993 2.476646 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9705594 0.4433291 0.3054724 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.8893016571 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000045 -0.000096 0.000029 Rot= 1.000000 -0.000085 -0.000009 -0.000136 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.844110559 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010562 0.000002057 -0.000010851 2 6 0.000010064 0.000002638 0.000015399 3 6 -0.000015640 -0.000004540 0.000002452 4 6 0.000007992 0.000003317 -0.000015572 5 6 0.000006473 0.000002019 0.000016639 6 6 0.000019172 -0.003078183 0.000110007 7 6 -0.000591142 0.002894256 -0.001074076 8 6 -0.000005718 0.000002207 0.000008590 9 6 0.000017007 0.000000805 -0.000004886 10 6 -0.000004169 -0.000003620 0.000004929 11 1 0.000001269 -0.000000152 -0.000000742 12 6 -0.000005389 -0.000001582 -0.000009800 13 6 -0.000007382 0.000005666 0.000007556 14 6 0.000014679 -0.000006734 0.000000838 15 6 -0.000013479 0.000000624 -0.000013371 16 1 -0.000003006 0.000000191 0.000000777 17 1 -0.000002338 0.000002863 -0.000000331 18 1 0.000001235 -0.000001828 -0.000002236 19 1 0.000001496 -0.000000465 0.000003164 20 6 0.001644776 0.003445493 0.002842509 21 8 -0.001088692 -0.003263576 -0.001872728 22 1 0.000000352 -0.000000084 -0.000001280 23 1 0.000000187 -0.000000418 -0.000006225 24 1 -0.000000868 0.000000083 0.000001677 25 1 0.000002663 0.000000005 0.000000255 26 1 -0.000000103 -0.000001042 -0.000002695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445493 RMS 0.000857623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004181472 RMS 0.000464757 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 37 out of 61 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= -3.11D-07 DEPred=-3.18D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 6.63D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.00919 0.01367 0.01548 0.01655 0.01769 Eigenvalues --- 0.01857 0.01913 0.01958 0.02035 0.02069 Eigenvalues --- 0.02106 0.02149 0.02151 0.02181 0.02215 Eigenvalues --- 0.02254 0.02325 0.02458 0.02502 0.02592 Eigenvalues --- 0.02784 0.04884 0.13938 0.14012 0.14522 Eigenvalues --- 0.14878 0.15500 0.15767 0.15879 0.15999 Eigenvalues --- 0.16004 0.16186 0.18716 0.20517 0.21210 Eigenvalues --- 0.21473 0.22158 0.22190 0.23017 0.24107 Eigenvalues --- 0.24662 0.24949 0.29006 0.30285 0.32670 Eigenvalues --- 0.33357 0.35004 0.35127 0.35139 0.35183 Eigenvalues --- 0.35192 0.35231 0.35261 0.35497 0.35904 Eigenvalues --- 0.36128 0.37822 0.38256 0.39257 0.39777 Eigenvalues --- 0.40680 0.41369 0.44202 0.46049 0.48464 Eigenvalues --- 0.48713 0.49368 0.50129 0.51807 0.75743 Eigenvalues --- 0.845971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.63166823D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95524 0.04476 Iteration 1 RMS(Cart)= 0.00009210 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70085 0.00001 -0.00000 0.00003 0.00003 2.70088 R2 2.72924 -0.00001 -0.00000 -0.00004 -0.00004 2.72920 R3 2.64132 -0.00000 0.00000 -0.00000 -0.00000 2.64132 R4 2.58606 -0.00001 0.00000 -0.00002 -0.00002 2.58604 R5 2.05477 -0.00000 -0.00000 -0.00000 -0.00000 2.05476 R6 2.68786 0.00001 -0.00000 0.00003 0.00003 2.68789 R7 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R8 2.59262 -0.00001 0.00000 -0.00003 -0.00002 2.59260 R9 2.05338 0.00000 -0.00000 -0.00000 -0.00000 2.05338 R10 2.70756 0.00001 -0.00001 0.00003 0.00002 2.70759 R11 2.04807 0.00000 -0.00000 0.00001 0.00001 2.04808 R12 2.68656 -0.00001 0.00000 -0.00003 -0.00003 2.68653 R13 2.68778 0.00001 -0.00000 0.00001 0.00000 2.68778 R14 2.80638 0.00001 -0.00000 0.00003 0.00002 2.80640 R15 2.73088 -0.00001 -0.00000 -0.00002 -0.00002 2.73086 R16 2.70510 0.00001 -0.00000 0.00003 0.00003 2.70512 R17 2.64178 0.00000 -0.00000 0.00001 0.00001 2.64179 R18 2.70122 0.00001 0.00000 0.00002 0.00002 2.70124 R19 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R20 2.58562 -0.00001 0.00000 -0.00001 -0.00001 2.58561 R21 2.05477 0.00000 -0.00000 0.00000 0.00000 2.05477 R22 2.68843 0.00000 -0.00000 0.00002 0.00001 2.68844 R23 2.05306 0.00000 -0.00000 -0.00000 -0.00000 2.05306 R24 2.59281 -0.00001 -0.00000 -0.00002 -0.00002 2.59279 R25 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 R26 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R27 2.30424 -0.00001 0.00000 -0.00002 -0.00001 2.30423 R28 2.09660 0.00000 0.00001 -0.00001 -0.00000 2.09660 A1 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08944 A2 2.11254 0.00001 0.00000 0.00002 0.00003 2.11257 A3 2.08117 -0.00001 -0.00000 -0.00002 -0.00002 2.08115 A4 2.11221 0.00000 -0.00000 0.00000 0.00000 2.11222 A5 2.06336 -0.00000 0.00000 -0.00002 -0.00002 2.06334 A6 2.10759 0.00000 -0.00000 0.00002 0.00002 2.10761 A7 2.08837 -0.00000 -0.00000 -0.00000 -0.00000 2.08837 A8 2.10399 0.00000 0.00000 0.00002 0.00002 2.10401 A9 2.09077 -0.00000 -0.00000 -0.00002 -0.00002 2.09076 A10 2.11282 -0.00000 -0.00000 -0.00000 -0.00000 2.11282 A11 2.08412 -0.00000 -0.00000 -0.00002 -0.00002 2.08410 A12 2.08619 0.00000 0.00000 0.00002 0.00002 2.08621 A13 2.11830 0.00000 -0.00000 0.00000 0.00000 2.11830 A14 2.07124 0.00000 0.00000 0.00004 0.00004 2.07128 A15 2.09340 -0.00001 -0.00000 -0.00004 -0.00004 2.09336 A16 2.04494 0.00000 0.00000 0.00000 0.00001 2.04495 A17 2.08199 0.00002 -0.00000 0.00004 0.00004 2.08203 A18 2.15604 -0.00002 -0.00000 -0.00005 -0.00005 2.15600 A19 2.10709 0.00000 0.00000 -0.00001 -0.00001 2.10708 A20 2.06587 -0.00000 -0.00001 0.00002 0.00001 2.06588 A21 2.11020 0.00001 0.00001 -0.00000 0.00000 2.11021 A22 2.07606 0.00000 -0.00000 -0.00002 -0.00002 2.07604 A23 2.15609 0.00001 -0.00001 0.00003 0.00003 2.15612 A24 2.05066 -0.00001 0.00001 -0.00001 -0.00001 2.05065 A25 2.08588 0.00001 -0.00000 0.00002 0.00002 2.08591 A26 2.08822 0.00000 -0.00000 0.00000 -0.00000 2.08822 A27 2.10908 -0.00001 0.00001 -0.00003 -0.00002 2.10906 A28 2.13288 0.00000 0.00000 -0.00001 -0.00001 2.13287 A29 2.07506 -0.00000 -0.00000 0.00001 0.00001 2.07507 A30 2.07521 -0.00000 0.00000 -0.00000 0.00000 2.07521 A31 2.10969 0.00000 -0.00000 0.00001 0.00001 2.10970 A32 2.06422 -0.00000 -0.00000 -0.00003 -0.00003 2.06419 A33 2.10927 0.00000 0.00000 0.00002 0.00002 2.10929 A34 2.08957 -0.00000 0.00000 -0.00001 -0.00001 2.08956 A35 2.10257 0.00000 0.00000 0.00002 0.00002 2.10259 A36 2.09104 -0.00000 -0.00000 -0.00001 -0.00001 2.09103 A37 2.11644 0.00000 -0.00000 0.00000 -0.00000 2.11644 A38 2.08237 -0.00000 0.00000 -0.00001 -0.00001 2.08236 A39 2.08437 0.00000 0.00000 0.00001 0.00001 2.08438 A40 2.11179 0.00001 -0.00000 0.00001 0.00001 2.11180 A41 2.07431 -0.00000 -0.00000 -0.00000 -0.00000 2.07431 A42 2.09689 -0.00000 0.00000 -0.00001 -0.00001 2.09688 A43 2.20264 0.00002 0.00002 -0.00005 -0.00003 2.20261 A44 2.00132 0.00002 -0.00002 0.00003 0.00001 2.00134 A45 2.07908 0.00002 -0.00000 0.00002 0.00002 2.07909 D1 0.00637 -0.00003 0.00002 0.00001 0.00003 0.00640 D2 3.14088 0.00001 0.00001 0.00003 0.00004 3.14093 D3 -3.12717 -0.00010 0.00003 -0.00002 0.00001 -3.12716 D4 0.00734 -0.00006 0.00002 0.00000 0.00002 0.00737 D5 -0.02225 0.00004 -0.00004 -0.00002 -0.00006 -0.02231 D6 3.14068 0.00011 -0.00001 -0.00005 -0.00007 3.14062 D7 3.11144 0.00011 -0.00005 0.00001 -0.00004 3.11140 D8 -0.00882 0.00018 -0.00002 -0.00002 -0.00004 -0.00886 D9 3.11673 0.00020 -0.00004 0.00001 -0.00003 3.11671 D10 -0.01582 0.00004 -0.00001 0.00003 0.00002 -0.01580 D11 -0.01684 0.00014 -0.00003 -0.00002 -0.00005 -0.01689 D12 3.13379 -0.00003 -0.00000 0.00000 -0.00000 3.13379 D13 0.00864 -0.00000 0.00002 0.00002 0.00004 0.00868 D14 3.13953 0.00001 0.00000 0.00000 0.00001 3.13954 D15 -3.12569 -0.00004 0.00002 -0.00000 0.00002 -3.12567 D16 0.00520 -0.00002 0.00001 -0.00002 -0.00001 0.00519 D17 -0.00706 0.00002 -0.00002 -0.00005 -0.00007 -0.00713 D18 3.12359 0.00000 -0.00002 -0.00002 -0.00004 3.12355 D19 -3.13804 0.00000 -0.00001 -0.00003 -0.00004 -3.13808 D20 -0.00738 -0.00001 -0.00001 -0.00000 -0.00001 -0.00739 D21 -0.00996 -0.00000 -0.00000 0.00004 0.00004 -0.00992 D22 3.10756 -0.00004 -0.00003 0.00007 0.00004 3.10761 D23 -3.14060 0.00001 -0.00000 0.00001 0.00001 -3.14060 D24 -0.02308 -0.00002 -0.00003 0.00004 0.00001 -0.02307 D25 0.02419 -0.00003 0.00003 -0.00000 0.00003 0.02422 D26 -3.13973 -0.00009 0.00000 0.00003 0.00003 -3.13969 D27 -3.09304 0.00000 0.00006 -0.00004 0.00002 -3.09301 D28 0.02623 -0.00006 0.00004 -0.00001 0.00003 0.02626 D29 0.04616 -0.00049 0.00007 0.00003 0.00010 0.04627 D30 -3.10239 0.00059 0.00009 0.00004 0.00012 -3.10226 D31 -3.07266 -0.00042 0.00010 -0.00001 0.00010 -3.07256 D32 0.06198 0.00066 0.00011 0.00000 0.00012 0.06210 D33 -0.05737 0.00049 -0.00007 0.00000 -0.00007 -0.05744 D34 3.11453 0.00043 -0.00005 -0.00002 -0.00007 3.11446 D35 3.09135 -0.00061 -0.00009 -0.00001 -0.00009 3.09126 D36 -0.01993 -0.00068 -0.00006 -0.00002 -0.00009 -0.02002 D37 -2.51328 -0.00418 -0.00000 0.00000 -0.00000 -2.51328 D38 0.60990 -0.00054 -0.00003 0.00008 0.00005 0.60996 D39 0.62135 -0.00310 0.00001 0.00000 0.00002 0.62137 D40 -2.53866 0.00054 -0.00002 0.00009 0.00007 -2.53859 D41 0.03163 -0.00018 0.00002 -0.00004 -0.00002 0.03161 D42 -3.11211 -0.00011 0.00001 -0.00004 -0.00002 -3.11213 D43 -3.13844 -0.00012 0.00000 -0.00002 -0.00002 -3.13846 D44 0.00101 -0.00005 -0.00001 -0.00002 -0.00002 0.00098 D45 3.11049 0.00010 -0.00001 0.00003 0.00002 3.11050 D46 -0.05241 0.00006 -0.00005 0.00005 -0.00000 -0.05241 D47 -0.00121 0.00003 0.00001 0.00001 0.00002 -0.00119 D48 3.11908 -0.00000 -0.00003 0.00003 0.00000 3.11908 D49 0.00535 -0.00013 0.00003 0.00005 0.00008 0.00543 D50 3.13791 0.00004 0.00000 0.00003 0.00003 3.13794 D51 -3.13407 -0.00021 0.00004 0.00004 0.00008 -3.13398 D52 -0.00151 -0.00004 0.00001 0.00002 0.00004 -0.00148 D53 -0.00101 0.00003 0.00000 -0.00001 -0.00001 -0.00103 D54 3.14013 -0.00000 -0.00000 0.00001 0.00001 3.14014 D55 3.13840 0.00010 -0.00001 -0.00001 -0.00002 3.13839 D56 -0.00364 0.00007 -0.00001 0.00002 0.00000 -0.00364 D57 0.00114 0.00001 0.00001 0.00005 0.00006 0.00120 D58 -3.14036 -0.00001 -0.00000 0.00000 -0.00000 -3.14036 D59 -3.13999 0.00004 0.00001 0.00002 0.00003 -3.13995 D60 0.00169 0.00002 0.00000 -0.00002 -0.00002 0.00167 D61 -0.00134 -0.00002 -0.00001 -0.00005 -0.00006 -0.00140 D62 -3.13861 -0.00001 0.00001 0.00001 0.00003 -3.13858 D63 3.14017 -0.00000 0.00000 -0.00001 -0.00001 3.14016 D64 0.00290 0.00001 0.00003 0.00006 0.00008 0.00299 D65 0.00138 0.00000 0.00000 0.00002 0.00003 0.00141 D66 -3.11863 0.00004 0.00004 0.00001 0.00004 -3.11859 D67 3.13864 -0.00002 -0.00002 -0.00004 -0.00006 3.13858 D68 0.01863 0.00002 0.00001 -0.00006 -0.00005 0.01858 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-5.560452D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4292 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4442 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3685 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.372 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4328 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0838 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4217 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4223 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4851 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4315 -DE/DX = 0.0 ! ! R17 R(9,10) 1.398 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4294 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4227 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3721 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2194 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1095 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7165 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.0397 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2422 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.021 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2215 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7562 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.655 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5497 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.7925 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0558 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4113 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.53 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.3696 -DE/DX = 0.0 ! ! A14 A(4,5,23) 118.6731 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.943 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.1667 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.289 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.5322 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7274 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.3656 -DE/DX = 0.0 ! ! A21 A(8,7,20) 120.9057 -DE/DX = 0.0 ! ! A22 A(7,8,9) 118.9496 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.5348 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.4939 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.5124 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.6462 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.8413 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2051 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8921 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9008 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8764 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2711 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8525 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.7237 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.4685 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.8078 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.2631 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3109 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.4255 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9966 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.8493 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.1428 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.202 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.6674 -DE/DX = 0.0 ! ! A45 A(21,20,22) 119.1224 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3652 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9594 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.1734 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.4208 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) -1.2746 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9479 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) 178.2723 -DE/DX = 0.0001 ! ! D8 D(10,1,6,7) -0.5052 -DE/DX = 0.0002 ! ! D9 D(2,1,10,9) 178.5756 -DE/DX = 0.0002 ! ! D10 D(2,1,10,11) -0.9065 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.9651 -DE/DX = 0.0001 ! ! D12 D(6,1,10,11) 179.5527 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.4948 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.8819 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.0891 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.298 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.4045 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 178.9687 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.7963 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.4231 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.5709 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.0503 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.9433 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.3221 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 1.386 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8931 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) -177.2179 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.503 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 2.6449 -DE/DX = -0.0005 ! ! D30 D(1,6,7,20) -177.7536 -DE/DX = 0.0006 ! ! D31 D(5,6,7,8) -176.0503 -DE/DX = -0.0004 ! ! D32 D(5,6,7,20) 3.5512 -DE/DX = 0.0007 ! ! D33 D(6,7,8,9) -3.2871 -DE/DX = 0.0005 ! ! D34 D(6,7,8,15) 178.4494 -DE/DX = 0.0004 ! ! D35 D(20,7,8,9) 177.1216 -DE/DX = -0.0006 ! ! D36 D(20,7,8,15) -1.1419 -DE/DX = -0.0007 ! ! D37 D(6,7,20,21) -144.0001 -DE/DX = -0.0042 ! ! D38 D(6,7,20,22) 34.945 -DE/DX = -0.0005 ! ! D39 D(8,7,20,21) 35.6007 -DE/DX = -0.0031 ! ! D40 D(8,7,20,22) -145.4542 -DE/DX = 0.0005 ! ! D41 D(7,8,9,10) 1.8124 -DE/DX = -0.0002 ! ! D42 D(7,8,9,12) -178.3107 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) -179.8194 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) 0.0576 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 178.2179 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) -3.0028 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) -0.0691 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.7102 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.3067 -DE/DX = -0.0001 ! ! D50 D(8,9,10,11) 179.7888 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.5687 -DE/DX = -0.0002 ! ! D52 D(12,9,10,11) -0.0867 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.0581 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.9162 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.8172 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.2086 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) 0.0656 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9295 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.908 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.0969 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.0768 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.8288 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9183 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.1663 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0793 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.6843 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.8311 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.0675 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00879562 RMS(Int)= 0.00575918 Iteration 2 RMS(Cart)= 0.00018914 RMS(Int)= 0.00575578 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00575578 Iteration 1 RMS(Cart)= 0.00374847 RMS(Int)= 0.00245308 Iteration 2 RMS(Cart)= 0.00159870 RMS(Int)= 0.00273663 Iteration 3 RMS(Cart)= 0.00068181 RMS(Int)= 0.00300194 Iteration 4 RMS(Cart)= 0.00029079 RMS(Int)= 0.00313428 Iteration 5 RMS(Cart)= 0.00012402 RMS(Int)= 0.00319369 Iteration 6 RMS(Cart)= 0.00005290 RMS(Int)= 0.00321953 Iteration 7 RMS(Cart)= 0.00002256 RMS(Int)= 0.00323064 Iteration 8 RMS(Cart)= 0.00000962 RMS(Int)= 0.00323540 Iteration 9 RMS(Cart)= 0.00000410 RMS(Int)= 0.00323743 Iteration 10 RMS(Cart)= 0.00000175 RMS(Int)= 0.00323829 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00323866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016677 0.009709 -0.005694 2 6 0 0.001781 0.072068 1.422063 3 6 0 1.181488 0.171548 2.108425 4 6 0 2.409638 0.224682 1.392904 5 6 0 2.433236 0.168803 0.022293 6 6 0 1.226546 0.043080 -0.739931 7 6 0 1.197800 -0.024045 -2.159707 8 6 0 -0.039606 -0.051598 -2.860455 9 6 0 -1.270509 -0.098447 -2.104823 10 6 0 -1.222446 -0.071751 -0.707929 11 1 0 -2.155644 -0.103149 -0.148750 12 6 0 -2.521023 -0.166515 -2.793923 13 6 0 -2.569146 -0.185928 -4.161195 14 6 0 -1.360567 -0.139146 -4.910300 15 6 0 -0.139373 -0.073576 -4.288283 16 1 0 0.766985 -0.018169 -4.875608 17 1 0 -1.406758 -0.151925 -5.995959 18 1 0 -3.523350 -0.236311 -4.678197 19 1 0 -3.433253 -0.202088 -2.203261 20 6 0 2.489488 -0.020245 -2.892523 21 8 0 2.734497 0.599627 -3.913887 22 1 0 3.311649 -0.562220 -2.381404 23 1 0 3.388088 0.243699 -0.484918 24 1 0 3.342851 0.320808 1.941152 25 1 0 1.186508 0.220620 3.193525 26 1 0 -0.948317 0.045888 1.950198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429238 0.000000 3 C 2.435424 1.368466 0.000000 4 C 2.808789 2.412865 1.422373 0.000000 5 C 2.455233 2.807257 2.432864 1.371952 0.000000 6 C 1.444237 2.484976 2.851607 2.445745 1.432792 7 C 2.473028 3.777404 4.272642 3.761843 2.514879 8 C 2.855511 4.284503 5.121584 4.915912 3.804440 9 C 2.447475 3.753228 4.882278 5.087434 4.279459 10 C 1.397730 2.460951 3.710787 4.206353 3.735653 11 H 2.146714 2.674441 4.038161 4.829697 4.600113 12 C 3.751936 4.918943 6.152714 6.480276 5.708607 13 C 4.880734 6.152154 7.314587 7.470268 6.530791 14 C 5.087569 6.480696 7.471350 7.353720 6.230430 15 C 4.285156 5.713947 6.536255 6.233964 5.025747 16 H 4.932642 6.344631 6.998894 6.484715 5.176947 17 H 6.151563 7.553887 8.513794 8.324783 7.146173 18 H 5.847184 7.052292 8.268016 8.501243 7.598660 19 H 4.067819 5.001759 6.326617 6.874149 6.285408 20 C 3.823028 4.981251 5.172729 4.293163 2.921482 21 O 4.815697 6.018174 6.234046 5.329929 3.971131 22 H 4.129026 5.081723 5.023401 3.959576 2.661534 23 H 3.446278 3.890130 3.405836 2.117532 1.083797 24 H 3.895308 3.390292 2.172959 1.086602 2.128973 25 H 3.424492 2.136288 1.086221 2.176764 3.407892 26 H 2.166743 1.087335 2.139368 3.408578 3.894461 6 7 8 9 10 6 C 0.000000 7 C 1.421653 0.000000 8 C 2.471584 1.422315 0.000000 9 C 2.849253 2.470040 1.445093 0.000000 10 C 2.451891 2.822681 2.456193 1.397976 0.000000 11 H 3.436581 3.910984 3.440003 2.147023 1.088359 12 C 4.278678 3.775205 2.484967 1.429433 2.458994 13 C 5.115151 4.268729 2.847550 2.433676 3.708327 14 C 4.911043 3.758225 2.440178 2.807218 4.205181 15 C 3.803965 2.514224 1.431478 2.459184 3.740587 16 H 4.161583 2.749864 2.170841 3.440214 4.618469 17 H 5.882019 4.638632 3.422069 3.893888 5.291849 18 H 6.176529 5.355101 3.933799 3.422945 4.591761 19 H 4.890314 4.634679 3.459970 2.167463 2.672204 20 C 2.496535 1.485089 2.529492 3.842416 4.307384 21 O 3.557761 2.414032 3.038003 4.449729 5.136761 22 H 2.721852 2.192519 3.423614 4.613865 4.857890 23 H 2.185760 2.770193 4.180845 4.944055 4.626691 24 H 3.426965 4.640820 5.885162 6.150510 5.292794 25 H 3.937664 5.358833 6.182890 5.849036 4.594549 26 H 3.459310 4.637028 4.896696 4.070360 2.674812 11 12 13 14 15 11 H 0.000000 12 C 2.671040 0.000000 13 C 4.034545 1.368257 0.000000 14 C 4.827609 2.413807 1.422677 0.000000 15 C 4.604559 2.813185 2.435687 1.372049 0.000000 16 H 5.558073 3.894409 3.415889 2.131271 1.081437 17 H 5.895174 3.390404 2.172248 1.086717 2.128041 18 H 4.733312 2.135420 1.086432 2.177370 3.410251 19 H 2.421382 1.087341 2.140198 3.409993 3.900446 20 C 5.395592 5.013615 5.217927 4.348389 2.976895 21 O 6.211573 5.427871 5.367205 4.278805 2.975316 22 H 5.923410 5.860616 6.155729 5.329532 3.972973 23 H 5.564736 6.357466 7.013432 6.502331 5.197041 24 H 5.897532 7.552711 8.511588 8.323226 7.147537 25 H 4.737680 7.053027 8.268140 8.502294 7.604076 26 H 2.425991 5.002519 6.326923 6.875363 6.291844 16 17 18 19 20 16 H 0.000000 17 H 2.449130 0.000000 18 H 4.300410 2.494710 0.000000 19 H 4.981693 4.300437 2.476812 0.000000 20 C 2.626718 4.982910 6.276108 5.965485 0.000000 21 O 2.275452 4.695726 6.359529 6.450592 1.219613 22 H 3.604491 5.957912 7.217941 6.756858 1.109472 23 H 5.120245 7.315644 8.098270 7.048555 2.583352 24 H 7.295081 9.261749 9.553579 7.960225 4.920260 25 H 8.083559 9.555650 9.184528 7.116613 6.228624 26 H 7.038322 7.961828 7.116604 4.846403 5.939260 21 22 23 24 25 21 O 0.000000 22 H 2.007859 0.000000 23 H 3.508802 2.062040 0.000000 24 H 5.893159 4.411939 2.427717 0.000000 25 H 7.283902 6.017383 4.287008 2.495655 0.000000 26 H 6.946743 6.105725 4.977281 4.299975 2.476665 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9688678 0.4436228 0.3057843 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7931210777 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000900 -0.008042 0.002758 Rot= 0.999998 -0.001266 0.000348 -0.001695 Ang= -0.25 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) = -652.842989455 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277917 0.000081456 -0.000204066 2 6 0.000080116 0.000015802 0.000004843 3 6 -0.000014799 0.000008210 -0.000023377 4 6 0.000079707 -0.000004028 -0.000039346 5 6 0.000111231 -0.000264623 0.000089700 6 6 0.000435690 -0.003818009 -0.000201517 7 6 -0.002974659 0.002517855 -0.002428922 8 6 0.000125426 -0.000440305 0.000597821 9 6 -0.000033012 0.000098605 0.000059193 10 6 -0.000022346 0.000135341 0.000035427 11 1 0.000014570 -0.000082144 -0.000009336 12 6 -0.000001913 -0.000000345 -0.000094275 13 6 0.000015054 -0.000027607 0.000142980 14 6 0.000367107 0.000011701 -0.000283033 15 6 0.000077222 -0.000213415 0.000411163 16 1 0.000289364 0.000055666 -0.000263021 17 1 -0.000010265 0.000061594 0.000003400 18 1 0.000031424 -0.000006599 -0.000019888 19 1 0.000000994 -0.000002704 -0.000008144 20 6 0.005470674 0.011054649 0.007591294 21 8 -0.003115246 -0.006384685 -0.003694903 22 1 -0.000680619 -0.002854534 -0.001663908 23 1 0.000035154 0.000034988 0.000026259 24 1 -0.000002610 0.000025859 -0.000006358 25 1 0.000001678 -0.000000346 0.000000938 26 1 -0.000002025 -0.000002381 -0.000022922 ------------------------------------------------------------------- Cartesian Forces: Max 0.011054649 RMS 0.002033784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008088477 RMS 0.001019043 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00919 0.01367 0.01552 0.01655 0.01769 Eigenvalues --- 0.01857 0.01913 0.01958 0.02035 0.02069 Eigenvalues --- 0.02106 0.02150 0.02151 0.02181 0.02215 Eigenvalues --- 0.02254 0.02325 0.02457 0.02503 0.02592 Eigenvalues --- 0.02785 0.04904 0.13937 0.14010 0.14522 Eigenvalues --- 0.14878 0.15500 0.15767 0.15878 0.15999 Eigenvalues --- 0.16004 0.16187 0.18715 0.20515 0.21210 Eigenvalues --- 0.21464 0.22158 0.22187 0.23017 0.24106 Eigenvalues --- 0.24660 0.24949 0.29000 0.30287 0.32670 Eigenvalues --- 0.33354 0.35004 0.35127 0.35139 0.35183 Eigenvalues --- 0.35192 0.35231 0.35261 0.35498 0.35903 Eigenvalues --- 0.36128 0.37821 0.38255 0.39257 0.39775 Eigenvalues --- 0.40680 0.41369 0.44199 0.46045 0.48462 Eigenvalues --- 0.48712 0.49368 0.50128 0.51801 0.75696 Eigenvalues --- 0.845941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.40413925D-04 EMin= 9.19284590D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01303242 RMS(Int)= 0.00050333 Iteration 2 RMS(Cart)= 0.00048263 RMS(Int)= 0.00012434 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012434 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70087 -0.00000 0.00000 0.00034 0.00034 2.70121 R2 2.72921 0.00022 0.00000 -0.00064 -0.00064 2.72858 R3 2.64133 0.00024 0.00000 0.00043 0.00043 2.64176 R4 2.58603 0.00007 0.00000 0.00015 0.00015 2.58618 R5 2.05476 -0.00001 0.00000 -0.00002 -0.00002 2.05475 R6 2.68790 0.00006 0.00000 0.00090 0.00090 2.68879 R7 2.05266 0.00000 0.00000 0.00006 0.00006 2.05272 R8 2.59261 -0.00008 0.00000 -0.00059 -0.00059 2.59202 R9 2.05338 -0.00000 0.00000 -0.00004 -0.00004 2.05334 R10 2.70758 0.00011 0.00000 -0.00005 -0.00005 2.70753 R11 2.04808 0.00002 0.00000 0.00078 0.00078 2.04886 R12 2.68653 -0.00056 0.00000 -0.00394 -0.00394 2.68259 R13 2.68779 -0.00125 0.00000 -0.00333 -0.00333 2.68446 R14 2.80641 0.00036 0.00000 0.00402 0.00402 2.81043 R15 2.73083 -0.00040 0.00000 -0.00026 -0.00026 2.73057 R16 2.70510 -0.00022 0.00000 0.00044 0.00044 2.70555 R17 2.64179 0.00004 0.00000 0.00051 0.00051 2.64230 R18 2.70124 0.00004 0.00000 0.00045 0.00045 2.70168 R19 2.05670 -0.00001 0.00000 -0.00010 -0.00010 2.05660 R20 2.58563 0.00018 0.00000 -0.00009 -0.00009 2.58554 R21 2.05478 -0.00001 0.00000 0.00002 0.00002 2.05479 R22 2.68847 0.00022 0.00000 0.00094 0.00094 2.68941 R23 2.05306 -0.00002 0.00000 0.00000 0.00000 2.05306 R24 2.59280 -0.00027 0.00000 -0.00100 -0.00100 2.59180 R25 2.05360 -0.00000 0.00000 -0.00007 -0.00007 2.05353 R26 2.04362 0.00039 0.00000 0.00082 0.00082 2.04444 R27 2.30473 -0.00078 0.00000 -0.00244 -0.00244 2.30229 R28 2.09660 0.00012 0.00000 0.00184 0.00184 2.09844 A1 2.08948 -0.00023 0.00000 -0.00238 -0.00238 2.08710 A2 2.11247 0.00009 0.00000 0.00276 0.00276 2.11524 A3 2.08119 0.00014 0.00000 -0.00036 -0.00037 2.08082 A4 2.11220 0.00006 0.00000 0.00003 0.00003 2.11223 A5 2.06335 -0.00005 0.00000 0.00011 0.00011 2.06346 A6 2.10761 -0.00001 0.00000 -0.00013 -0.00013 2.10748 A7 2.08836 0.00010 0.00000 0.00149 0.00149 2.08984 A8 2.10401 -0.00005 0.00000 -0.00058 -0.00058 2.10343 A9 2.09076 -0.00005 0.00000 -0.00089 -0.00089 2.08987 A10 2.11284 -0.00003 0.00000 -0.00112 -0.00112 2.11172 A11 2.08410 0.00002 0.00000 -0.00008 -0.00007 2.08402 A12 2.08621 0.00001 0.00000 0.00119 0.00119 2.08740 A13 2.11829 -0.00008 0.00000 -0.00116 -0.00116 2.11713 A14 2.07131 -0.00000 0.00000 0.00318 0.00318 2.07449 A15 2.09335 0.00009 0.00000 -0.00202 -0.00201 2.09133 A16 2.04491 0.00020 0.00000 0.00323 0.00323 2.04814 A17 2.08200 -0.00046 0.00000 0.00003 0.00003 2.08202 A18 2.15610 0.00026 0.00000 -0.00323 -0.00323 2.15288 A19 2.10660 0.00042 0.00000 0.00213 0.00211 2.10872 A20 2.06586 0.00089 0.00000 0.00023 0.00022 2.06608 A21 2.11021 -0.00126 0.00000 -0.00212 -0.00213 2.10808 A22 2.07608 0.00047 0.00000 -0.00045 -0.00045 2.07563 A23 2.15598 -0.00099 0.00000 -0.00135 -0.00135 2.15464 A24 2.05071 0.00053 0.00000 0.00181 0.00181 2.05251 A25 2.08586 -0.00033 0.00000 -0.00021 -0.00021 2.08564 A26 2.08821 -0.00031 0.00000 -0.00185 -0.00185 2.08636 A27 2.10911 0.00064 0.00000 0.00206 0.00206 2.11118 A28 2.13269 -0.00018 0.00000 -0.00067 -0.00067 2.13202 A29 2.07514 0.00010 0.00000 0.00047 0.00047 2.07560 A30 2.07528 0.00009 0.00000 0.00024 0.00024 2.07552 A31 2.10968 -0.00008 0.00000 0.00028 0.00028 2.10996 A32 2.06420 0.00004 0.00000 -0.00014 -0.00014 2.06407 A33 2.10930 0.00003 0.00000 -0.00014 -0.00014 2.10916 A34 2.08958 0.00016 0.00000 0.00112 0.00112 2.09070 A35 2.10259 -0.00005 0.00000 -0.00026 -0.00026 2.10233 A36 2.09102 -0.00011 0.00000 -0.00087 -0.00087 2.09015 A37 2.11644 -0.00022 0.00000 -0.00125 -0.00125 2.11519 A38 2.08236 0.00010 0.00000 0.00009 0.00009 2.08245 A39 2.08438 0.00012 0.00000 0.00116 0.00116 2.08554 A40 2.11176 -0.00008 0.00000 -0.00011 -0.00011 2.11165 A41 2.07432 0.00011 0.00000 0.00139 0.00139 2.07571 A42 2.09693 -0.00002 0.00000 -0.00130 -0.00130 2.09563 A43 2.20095 -0.00065 0.00000 -0.00356 -0.00441 2.19654 A44 1.99979 0.00101 0.00000 0.00385 0.00300 2.00279 A45 2.07741 0.00062 0.00000 0.00689 0.00604 2.08344 D1 0.00710 -0.00005 0.00000 -0.00244 -0.00244 0.00465 D2 3.14082 0.00000 0.00000 -0.00110 -0.00110 3.13972 D3 -3.12473 -0.00016 0.00000 -0.00416 -0.00416 -3.12889 D4 0.00899 -0.00011 0.00000 -0.00281 -0.00281 0.00618 D5 -0.02341 0.00009 0.00000 0.00451 0.00452 -0.01890 D6 3.13791 0.00017 0.00000 0.00268 0.00267 3.14059 D7 3.10859 0.00020 0.00000 0.00622 0.00622 3.11481 D8 -0.01327 0.00029 0.00000 0.00438 0.00438 -0.00889 D9 3.11156 0.00034 0.00000 0.00426 0.00426 3.11582 D10 -0.01667 0.00002 0.00000 0.00044 0.00044 -0.01622 D11 -0.02031 0.00023 0.00000 0.00256 0.00256 -0.01775 D12 3.13465 -0.00009 0.00000 -0.00126 -0.00126 3.13339 D13 0.00882 -0.00002 0.00000 -0.00065 -0.00065 0.00817 D14 3.13923 0.00001 0.00000 0.00047 0.00047 3.13971 D15 -3.12471 -0.00007 0.00000 -0.00203 -0.00203 -3.12673 D16 0.00571 -0.00004 0.00000 -0.00091 -0.00091 0.00480 D17 -0.00768 0.00004 0.00000 0.00151 0.00151 -0.00617 D18 3.12342 -0.00000 0.00000 0.00186 0.00186 3.12528 D19 -3.13818 0.00000 0.00000 0.00039 0.00039 -3.13778 D20 -0.00708 -0.00003 0.00000 0.00075 0.00075 -0.00633 D21 -0.00984 0.00001 0.00000 0.00082 0.00081 -0.00902 D22 3.10853 -0.00008 0.00000 0.00101 0.00101 3.10954 D23 -3.14093 0.00005 0.00000 0.00047 0.00047 -3.14046 D24 -0.02255 -0.00004 0.00000 0.00067 0.00067 -0.02189 D25 0.02495 -0.00007 0.00000 -0.00374 -0.00374 0.02121 D26 -3.13729 -0.00017 0.00000 -0.00177 -0.00177 -3.13907 D27 -3.09313 0.00002 0.00000 -0.00400 -0.00401 -3.09714 D28 0.02781 -0.00008 0.00000 -0.00204 -0.00204 0.02577 D29 0.05857 -0.00077 0.00000 -0.00925 -0.00926 0.04931 D30 -3.11697 0.00062 0.00000 -0.00137 -0.00136 -3.11833 D31 -3.06196 -0.00068 0.00000 -0.01129 -0.01130 -3.07325 D32 0.04569 0.00071 0.00000 -0.00341 -0.00340 0.04229 D33 -0.06977 0.00074 0.00000 0.00733 0.00733 -0.06244 D34 3.10374 0.00063 0.00000 0.00697 0.00698 3.11072 D35 3.10664 -0.00073 0.00000 -0.00081 -0.00080 3.10583 D36 -0.00303 -0.00084 0.00000 -0.00116 -0.00116 -0.00419 D37 -2.40856 -0.00809 0.00000 0.00000 -0.00000 -2.40856 D38 0.62354 0.00247 0.00000 0.07828 0.07830 0.70184 D39 0.69901 -0.00666 0.00000 0.00799 0.00798 0.70700 D40 -2.55207 0.00389 0.00000 0.08627 0.08628 -2.46579 D41 0.03612 -0.00027 0.00000 -0.00053 -0.00053 0.03559 D42 -3.10943 -0.00014 0.00000 -0.00034 -0.00034 -3.10977 D43 -3.13547 -0.00019 0.00000 -0.00025 -0.00025 -3.13572 D44 0.00216 -0.00006 0.00000 -0.00006 -0.00006 0.00210 D45 3.10811 0.00018 0.00000 0.00049 0.00049 3.10860 D46 -0.05394 0.00008 0.00000 -0.00034 -0.00034 -0.05428 D47 -0.00199 0.00006 0.00000 0.00018 0.00017 -0.00182 D48 3.11914 -0.00004 0.00000 -0.00065 -0.00065 3.11849 D49 0.00880 -0.00022 0.00000 -0.00449 -0.00449 0.00431 D50 3.13702 0.00010 0.00000 -0.00068 -0.00067 3.13635 D51 -3.12879 -0.00035 0.00000 -0.00468 -0.00467 -3.13346 D52 -0.00056 -0.00003 0.00000 -0.00086 -0.00086 -0.00142 D53 -0.00174 0.00003 0.00000 -0.00012 -0.00012 -0.00187 D54 3.14025 -0.00001 0.00000 -0.00046 -0.00046 3.13979 D55 3.13584 0.00015 0.00000 0.00007 0.00006 3.13590 D56 -0.00535 0.00011 0.00000 -0.00027 -0.00027 -0.00563 D57 0.00103 0.00001 0.00000 0.00020 0.00020 0.00123 D58 -3.14005 -0.00001 0.00000 -0.00022 -0.00022 -3.14027 D59 -3.14097 0.00005 0.00000 0.00054 0.00054 -3.14043 D60 0.00113 0.00004 0.00000 0.00013 0.00013 0.00126 D61 -0.00083 -0.00001 0.00000 -0.00008 -0.00008 -0.00091 D62 -3.13842 0.00003 0.00000 0.00091 0.00091 -3.13751 D63 3.14025 0.00000 0.00000 0.00033 0.00033 3.14059 D64 0.00266 0.00004 0.00000 0.00133 0.00133 0.00399 D65 0.00135 -0.00003 0.00000 -0.00011 -0.00011 0.00123 D66 -3.11952 0.00007 0.00000 0.00069 0.00069 -3.11883 D67 3.13893 -0.00007 0.00000 -0.00111 -0.00111 3.13782 D68 0.01806 0.00003 0.00000 -0.00030 -0.00031 0.01776 Item Value Threshold Converged? Maximum Force 0.003523 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.094855 0.001800 NO RMS Displacement 0.013115 0.001200 NO Predicted change in Energy=-2.742989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019908 0.016114 -0.002348 2 6 0 0.001799 0.076357 1.425635 3 6 0 1.183285 0.171862 2.109656 4 6 0 2.411556 0.222283 1.393204 5 6 0 2.432522 0.169373 0.022745 6 6 0 1.223105 0.050674 -0.736223 7 6 0 1.194419 -0.010766 -2.154168 8 6 0 -0.039970 -0.045289 -2.856356 9 6 0 -1.271655 -0.095800 -2.102503 10 6 0 -1.225439 -0.066318 -0.705332 11 1 0 -2.159048 -0.099858 -0.147068 12 6 0 -2.519786 -0.170491 -2.795717 13 6 0 -2.563680 -0.192588 -4.163044 14 6 0 -1.353451 -0.142262 -4.910194 15 6 0 -0.134982 -0.070497 -4.284691 16 1 0 0.772557 -0.011814 -4.870670 17 1 0 -1.397459 -0.156396 -5.995893 18 1 0 -3.516212 -0.248210 -4.682586 19 1 0 -3.433714 -0.209239 -2.207872 20 6 0 2.487802 -0.004070 -2.888284 21 8 0 2.727336 0.621124 -3.906156 22 1 0 3.290745 -0.612415 -2.421068 23 1 0 3.385588 0.240750 -0.489190 24 1 0 3.345430 0.313501 1.941128 25 1 0 1.190134 0.218866 3.194870 26 1 0 -0.947090 0.050529 1.955939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429418 0.000000 3 C 2.435671 1.368545 0.000000 4 C 2.811065 2.414390 1.422848 0.000000 5 C 2.457342 2.808054 2.432242 1.371640 0.000000 6 C 1.443900 2.483119 2.848737 2.444652 1.432764 7 C 2.470959 3.774245 4.267749 3.757604 2.510837 8 C 2.854739 4.283922 5.119061 4.913282 3.801121 9 C 2.447457 3.754874 4.882689 5.087945 4.278776 10 C 1.397958 2.463228 3.712525 4.208905 3.737155 11 H 2.147164 2.678377 4.042007 4.833904 4.602590 12 C 3.753282 4.923326 6.155699 6.482243 5.708292 13 C 4.881160 6.155270 7.315691 7.469738 6.527931 14 C 5.088258 6.482841 7.470743 7.351259 6.226123 15 C 4.284764 5.713851 6.533318 6.229692 5.020321 16 H 4.932478 6.343918 6.994812 6.478984 5.170476 17 H 6.152234 7.555870 8.512809 8.321704 7.141350 18 H 5.847960 7.056352 8.270205 8.501472 7.596180 19 H 4.070528 5.008661 6.332691 6.879037 6.287426 20 C 3.823303 4.979617 5.168378 4.288146 2.916716 21 O 4.811767 6.012763 6.227032 5.323721 3.965761 22 H 4.147972 5.107710 5.058057 4.002295 2.705542 23 H 3.447445 3.891480 3.407182 2.119549 1.084208 24 H 3.897568 3.391437 2.173324 1.086583 2.129405 25 H 3.424546 2.136035 1.086253 2.176668 3.407104 26 H 2.166965 1.087326 2.139356 3.409791 3.895271 6 7 8 9 10 6 C 0.000000 7 C 1.419566 0.000000 8 C 2.469724 1.420555 0.000000 9 C 2.848158 2.468080 1.444954 0.000000 10 C 2.451532 2.820979 2.456152 1.398245 0.000000 11 H 3.436382 3.909236 3.440016 2.147372 1.088305 12 C 4.277811 3.772587 2.483715 1.429670 2.460873 13 C 5.112927 4.265201 2.845740 2.434035 3.709798 14 C 4.908962 3.755611 2.439854 2.809267 4.207495 15 C 3.801409 2.511971 1.431713 2.460612 3.741781 16 H 4.159393 2.749063 2.172276 3.442181 4.620065 17 H 5.879997 4.636581 3.422252 3.895893 5.294123 18 H 6.174483 5.351571 3.931990 3.423170 4.593394 19 H 4.890733 4.632698 3.459033 2.167596 2.674796 20 C 2.496763 1.487216 2.528310 3.841794 4.307820 21 O 3.554800 2.412173 3.033838 4.445118 5.132473 22 H 2.748368 2.197226 3.406578 4.602593 4.861881 23 H 2.184831 2.763447 4.173697 4.940239 4.626293 24 H 3.426594 4.637181 5.882646 6.151093 5.295362 25 H 3.934827 5.353967 6.180637 5.849921 4.596510 26 H 3.457959 4.634954 4.897982 4.074028 2.678338 11 12 13 14 15 11 H 0.000000 12 C 2.674036 0.000000 13 C 4.037374 1.368209 0.000000 14 C 4.830958 2.414984 1.423172 0.000000 15 C 4.606260 2.813242 2.434806 1.371522 0.000000 16 H 5.560079 3.894885 3.415244 2.130374 1.081870 17 H 5.898472 3.391303 2.172721 1.086682 2.128248 18 H 4.736542 2.135223 1.086432 2.177284 3.409197 19 H 2.425625 1.087349 2.140078 3.410942 3.900521 20 C 5.395985 5.011208 5.213254 4.343092 2.972097 21 O 6.207037 5.421440 5.359381 4.271262 2.968921 22 H 5.927396 5.839343 6.122501 5.290118 3.937305 23 H 5.565613 6.353159 7.005624 6.492340 5.186243 24 H 5.901754 7.554648 8.510853 8.320326 7.142936 25 H 4.742062 7.057071 8.270388 8.502489 7.601546 26 H 2.431891 5.010036 6.333594 6.880849 6.294412 16 17 18 19 20 16 H 0.000000 17 H 2.448673 0.000000 18 H 4.299395 2.494458 0.000000 19 H 4.982187 4.300956 2.476395 0.000000 20 C 2.621446 4.977518 6.271149 5.964010 0.000000 21 O 2.269814 4.688867 6.351415 6.444549 1.218321 22 H 3.564063 5.913255 7.182045 6.739907 1.110447 23 H 5.107747 7.304727 8.090643 7.046932 2.573249 24 H 7.288765 9.258083 9.553598 7.965190 4.915241 25 H 8.079636 9.555448 9.188154 7.124106 6.224019 26 H 7.040146 7.967263 7.124580 4.856759 5.938683 21 22 23 24 25 21 O 0.000000 22 H 2.011103 0.000000 23 H 3.500519 2.114010 0.000000 24 H 5.887903 4.459715 2.431738 0.000000 25 H 7.276632 6.053293 4.288683 2.495221 0.000000 26 H 6.941984 6.128370 4.978648 4.300593 2.476089 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704289 0.4436857 0.3060368 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0006739397 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001222 0.002107 0.003457 Rot= 0.999999 -0.000548 0.000148 -0.001223 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.843263298 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096110 -0.000001679 0.000101736 2 6 -0.000069823 -0.000019709 -0.000117377 3 6 0.000096703 0.000032131 -0.000011267 4 6 -0.000033728 -0.000023043 0.000083803 5 6 -0.000066381 -0.000022227 -0.000076769 6 6 0.000299391 -0.003771830 0.000207109 7 6 -0.000892329 0.003804181 -0.001534160 8 6 0.000054973 -0.000084790 -0.000098893 9 6 -0.000117006 0.000005026 0.000029263 10 6 0.000035234 0.000021485 -0.000028175 11 1 -0.000009021 -0.000005873 0.000006910 12 6 0.000037274 0.000014100 0.000080498 13 6 0.000048989 -0.000045442 -0.000055299 14 6 -0.000117084 0.000041555 -0.000009232 15 6 0.000107507 0.000002065 0.000121039 16 1 0.000026935 -0.000013234 -0.000012728 17 1 0.000012834 -0.000003239 0.000004301 18 1 -0.000007005 0.000001878 0.000014999 19 1 -0.000008716 0.000001422 -0.000022077 20 6 0.002205095 0.003747887 0.003980966 21 8 -0.001481903 -0.003681420 -0.002663173 22 1 -0.000031654 -0.000007262 -0.000056908 23 1 0.000011895 0.000006774 0.000053799 24 1 0.000008657 -0.000001889 -0.000012135 25 1 -0.000013109 0.000001821 -0.000005679 26 1 -0.000001617 0.000001312 0.000019449 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980966 RMS 0.001072697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005127401 RMS 0.000571203 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.74D-04 DEPred=-2.74D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.6864D+00 3.6032D-01 Trust test= 9.98D-01 RLast= 1.20D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00921 0.01366 0.01539 0.01655 0.01769 Eigenvalues --- 0.01856 0.01913 0.01958 0.02035 0.02069 Eigenvalues --- 0.02106 0.02149 0.02152 0.02181 0.02215 Eigenvalues --- 0.02256 0.02325 0.02457 0.02504 0.02592 Eigenvalues --- 0.02783 0.04934 0.13937 0.14010 0.14524 Eigenvalues --- 0.14875 0.15500 0.15767 0.15878 0.15999 Eigenvalues --- 0.16004 0.16183 0.18716 0.20519 0.21209 Eigenvalues --- 0.21464 0.22159 0.22188 0.23017 0.24107 Eigenvalues --- 0.24661 0.24949 0.28999 0.30290 0.32671 Eigenvalues --- 0.33357 0.35004 0.35127 0.35139 0.35183 Eigenvalues --- 0.35192 0.35231 0.35261 0.35501 0.35906 Eigenvalues --- 0.36130 0.37821 0.38260 0.39251 0.39778 Eigenvalues --- 0.40679 0.41372 0.44198 0.46050 0.48465 Eigenvalues --- 0.48713 0.49368 0.50127 0.51835 0.75451 Eigenvalues --- 0.845981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.99617622D-07 EMin= 9.21471471D-03 Quartic linear search produced a step of 0.01477. Iteration 1 RMS(Cart)= 0.00124530 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000186 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70121 -0.00008 0.00001 -0.00023 -0.00022 2.70099 R2 2.72858 0.00013 -0.00001 0.00035 0.00034 2.72892 R3 2.64176 -0.00001 0.00001 -0.00005 -0.00005 2.64171 R4 2.58618 0.00005 0.00000 0.00012 0.00012 2.58630 R5 2.05475 0.00001 -0.00000 0.00003 0.00003 2.05478 R6 2.68879 -0.00005 0.00001 -0.00015 -0.00013 2.68866 R7 2.05272 -0.00001 0.00000 -0.00002 -0.00002 2.05270 R8 2.59202 0.00004 -0.00001 0.00010 0.00009 2.59212 R9 2.05334 0.00000 -0.00000 0.00001 0.00000 2.05335 R10 2.70753 -0.00003 -0.00000 -0.00015 -0.00015 2.70738 R11 2.04886 -0.00001 0.00001 -0.00001 0.00000 2.04886 R12 2.68259 0.00010 -0.00006 0.00016 0.00010 2.68269 R13 2.68446 -0.00006 -0.00005 0.00006 0.00001 2.68447 R14 2.81043 -0.00002 0.00006 -0.00009 -0.00003 2.81040 R15 2.73057 0.00005 -0.00000 0.00018 0.00018 2.73075 R16 2.70555 -0.00010 0.00001 -0.00021 -0.00021 2.70534 R17 2.64230 -0.00004 0.00001 -0.00008 -0.00007 2.64223 R18 2.70168 -0.00005 0.00001 -0.00015 -0.00014 2.70154 R19 2.05660 0.00001 -0.00000 0.00004 0.00003 2.05663 R20 2.58554 0.00003 -0.00000 0.00006 0.00006 2.58560 R21 2.05479 -0.00000 0.00000 -0.00002 -0.00002 2.05478 R22 2.68941 -0.00003 0.00001 -0.00013 -0.00012 2.68929 R23 2.05306 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R24 2.59180 0.00007 -0.00001 0.00018 0.00016 2.59197 R25 2.05353 -0.00000 -0.00000 -0.00001 -0.00001 2.05352 R26 2.04444 0.00003 0.00001 0.00001 0.00002 2.04446 R27 2.30229 0.00004 -0.00004 0.00008 0.00005 2.30234 R28 2.09844 -0.00004 0.00003 -0.00010 -0.00007 2.09837 A1 2.08710 0.00001 -0.00004 0.00006 0.00002 2.08712 A2 2.11524 -0.00004 0.00004 -0.00015 -0.00011 2.11513 A3 2.08082 0.00003 -0.00001 0.00010 0.00009 2.08092 A4 2.11223 -0.00000 0.00000 -0.00002 -0.00002 2.11222 A5 2.06346 0.00002 0.00000 0.00011 0.00011 2.06357 A6 2.10748 -0.00001 -0.00000 -0.00010 -0.00010 2.10738 A7 2.08984 0.00001 0.00002 0.00001 0.00003 2.08988 A8 2.10343 -0.00002 -0.00001 -0.00010 -0.00011 2.10332 A9 2.08987 0.00001 -0.00001 0.00009 0.00008 2.08995 A10 2.11172 0.00000 -0.00002 0.00002 0.00001 2.11173 A11 2.08402 0.00001 -0.00000 0.00013 0.00013 2.08415 A12 2.08740 -0.00002 0.00002 -0.00015 -0.00013 2.08727 A13 2.11713 0.00000 -0.00002 0.00004 0.00003 2.11716 A14 2.07449 -0.00006 0.00005 -0.00036 -0.00032 2.07417 A15 2.09133 0.00005 -0.00003 0.00032 0.00030 2.09163 A16 2.04814 -0.00003 0.00005 -0.00010 -0.00006 2.04808 A17 2.08202 -0.00009 0.00000 -0.00022 -0.00022 2.08180 A18 2.15288 0.00011 -0.00005 0.00033 0.00028 2.15316 A19 2.10872 0.00004 0.00003 0.00012 0.00015 2.10887 A20 2.06608 0.00017 0.00000 0.00027 0.00028 2.06636 A21 2.10808 -0.00019 -0.00003 -0.00038 -0.00041 2.10768 A22 2.07563 0.00004 -0.00001 0.00007 0.00006 2.07569 A23 2.15464 -0.00007 -0.00002 -0.00004 -0.00006 2.15458 A24 2.05251 0.00003 0.00003 -0.00002 0.00001 2.05252 A25 2.08564 -0.00002 -0.00000 -0.00009 -0.00010 2.08555 A26 2.08636 -0.00000 -0.00003 0.00007 0.00004 2.08640 A27 2.11118 0.00003 0.00003 0.00003 0.00006 2.11123 A28 2.13202 0.00003 -0.00001 0.00012 0.00011 2.13213 A29 2.07560 -0.00001 0.00001 -0.00007 -0.00007 2.07554 A30 2.07552 -0.00001 0.00000 -0.00004 -0.00004 2.07549 A31 2.10996 -0.00001 0.00000 -0.00006 -0.00005 2.10990 A32 2.06407 0.00003 -0.00000 0.00020 0.00019 2.06426 A33 2.10916 -0.00002 -0.00000 -0.00014 -0.00014 2.10902 A34 2.09070 0.00001 0.00002 0.00001 0.00003 2.09073 A35 2.10233 -0.00002 -0.00000 -0.00012 -0.00012 2.10221 A36 2.09015 0.00001 -0.00001 0.00011 0.00010 2.09025 A37 2.11519 -0.00000 -0.00002 0.00005 0.00003 2.11522 A38 2.08245 0.00001 0.00000 0.00008 0.00008 2.08253 A39 2.08554 -0.00001 0.00002 -0.00013 -0.00011 2.08543 A40 2.11165 -0.00002 -0.00000 -0.00005 -0.00005 2.11160 A41 2.07571 0.00001 0.00002 0.00014 0.00016 2.07588 A42 2.09563 0.00001 -0.00002 -0.00009 -0.00011 2.09552 A43 2.19654 -0.00001 -0.00007 -0.00010 -0.00018 2.19636 A44 2.00279 0.00008 0.00004 0.00021 0.00024 2.00304 A45 2.08344 0.00004 0.00009 -0.00012 -0.00004 2.08340 D1 0.00465 -0.00004 -0.00004 -0.00036 -0.00040 0.00425 D2 3.13972 0.00000 -0.00002 -0.00031 -0.00032 3.13940 D3 -3.12889 -0.00012 -0.00006 -0.00045 -0.00051 -3.12940 D4 0.00618 -0.00008 -0.00004 -0.00039 -0.00043 0.00575 D5 -0.01890 0.00006 0.00007 0.00071 0.00077 -0.01812 D6 3.14059 0.00014 0.00004 0.00072 0.00076 3.14135 D7 3.11481 0.00014 0.00009 0.00079 0.00088 3.11569 D8 -0.00889 0.00022 0.00006 0.00080 0.00086 -0.00803 D9 3.11582 0.00026 0.00006 0.00059 0.00065 3.11647 D10 -0.01622 0.00004 0.00001 0.00008 0.00009 -0.01614 D11 -0.01775 0.00018 0.00004 0.00050 0.00054 -0.01721 D12 3.13339 -0.00004 -0.00002 -0.00000 -0.00002 3.13337 D13 0.00817 -0.00001 -0.00001 -0.00037 -0.00038 0.00779 D14 3.13971 0.00001 0.00001 -0.00001 -0.00001 3.13970 D15 -3.12673 -0.00005 -0.00003 -0.00043 -0.00046 -3.12720 D16 0.00480 -0.00002 -0.00001 -0.00007 -0.00009 0.00471 D17 -0.00617 0.00004 0.00002 0.00077 0.00079 -0.00538 D18 3.12528 0.00001 0.00003 0.00058 0.00061 3.12589 D19 -3.13778 0.00001 0.00001 0.00041 0.00042 -3.13737 D20 -0.00633 -0.00002 0.00001 0.00022 0.00023 -0.00610 D21 -0.00902 -0.00001 0.00001 -0.00040 -0.00039 -0.00942 D22 3.10954 -0.00005 0.00001 -0.00021 -0.00020 3.10935 D23 -3.14046 0.00002 0.00001 -0.00021 -0.00021 -3.14067 D24 -0.02189 -0.00003 0.00001 -0.00002 -0.00001 -0.02190 D25 0.02121 -0.00004 -0.00006 -0.00033 -0.00039 0.02082 D26 -3.13907 -0.00012 -0.00003 -0.00035 -0.00038 -3.13944 D27 -3.09714 0.00001 -0.00006 -0.00051 -0.00057 -3.09771 D28 0.02577 -0.00008 -0.00003 -0.00053 -0.00056 0.02521 D29 0.04931 -0.00063 -0.00014 -0.00192 -0.00206 0.04725 D30 -3.11833 0.00071 -0.00002 -0.00107 -0.00109 -3.11942 D31 -3.07325 -0.00054 -0.00017 -0.00191 -0.00207 -3.07533 D32 0.04229 0.00079 -0.00005 -0.00106 -0.00111 0.04119 D33 -0.06244 0.00063 0.00011 0.00173 0.00184 -0.06060 D34 3.11072 0.00054 0.00010 0.00128 0.00139 3.11211 D35 3.10583 -0.00075 -0.00001 0.00085 0.00084 3.10667 D36 -0.00419 -0.00083 -0.00002 0.00040 0.00039 -0.00381 D37 -2.40856 -0.00513 -0.00000 0.00000 0.00000 -2.40856 D38 0.70184 -0.00063 0.00116 -0.00032 0.00083 0.70267 D39 0.70700 -0.00379 0.00012 0.00086 0.00098 0.70797 D40 -2.46579 0.00071 0.00127 0.00053 0.00181 -2.46398 D41 0.03559 -0.00023 -0.00001 -0.00043 -0.00044 0.03515 D42 -3.10977 -0.00013 -0.00001 -0.00025 -0.00025 -3.11002 D43 -3.13572 -0.00015 -0.00000 -0.00001 -0.00001 -3.13574 D44 0.00210 -0.00005 -0.00000 0.00018 0.00017 0.00227 D45 3.10860 0.00013 0.00001 0.00038 0.00038 3.10898 D46 -0.05428 0.00009 -0.00000 0.00066 0.00065 -0.05363 D47 -0.00182 0.00004 0.00000 -0.00007 -0.00006 -0.00188 D48 3.11849 -0.00000 -0.00001 0.00021 0.00020 3.11869 D49 0.00431 -0.00017 -0.00007 -0.00069 -0.00075 0.00356 D50 3.13635 0.00005 -0.00001 -0.00018 -0.00019 3.13616 D51 -3.13346 -0.00027 -0.00007 -0.00087 -0.00094 -3.13440 D52 -0.00142 -0.00005 -0.00001 -0.00037 -0.00038 -0.00180 D53 -0.00187 0.00004 -0.00000 0.00010 0.00010 -0.00177 D54 3.13979 -0.00001 -0.00001 -0.00010 -0.00011 3.13968 D55 3.13590 0.00013 0.00000 0.00029 0.00029 3.13619 D56 -0.00563 0.00009 -0.00000 0.00009 0.00008 -0.00554 D57 0.00123 -0.00000 0.00000 -0.00047 -0.00047 0.00076 D58 -3.14027 -0.00002 -0.00000 -0.00011 -0.00012 -3.14039 D59 -3.14043 0.00004 0.00001 -0.00027 -0.00026 -3.14069 D60 0.00126 0.00003 0.00000 0.00009 0.00009 0.00135 D61 -0.00091 -0.00001 -0.00000 0.00059 0.00059 -0.00032 D62 -3.13751 -0.00000 0.00001 0.00010 0.00012 -3.13739 D63 3.14059 0.00000 0.00000 0.00023 0.00024 3.14082 D64 0.00399 0.00001 0.00002 -0.00025 -0.00023 0.00376 D65 0.00123 -0.00001 -0.00000 -0.00031 -0.00031 0.00092 D66 -3.11883 0.00003 0.00001 -0.00060 -0.00059 -3.11942 D67 3.13782 -0.00001 -0.00002 0.00018 0.00016 3.13798 D68 0.01776 0.00003 -0.00000 -0.00011 -0.00011 0.01764 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005815 0.001800 NO RMS Displacement 0.001245 0.001200 NO Predicted change in Energy=-4.332053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019893 0.016991 -0.002340 2 6 0 0.001619 0.077174 1.425530 3 6 0 1.183135 0.171663 2.109770 4 6 0 2.411551 0.220583 1.393601 5 6 0 2.432706 0.168160 0.023076 6 6 0 1.223389 0.051018 -0.736140 7 6 0 1.194496 -0.009447 -2.154178 8 6 0 -0.039885 -0.044972 -2.856340 9 6 0 -1.271684 -0.095201 -2.102473 10 6 0 -1.225406 -0.065001 -0.705359 11 1 0 -2.159030 -0.098150 -0.147061 12 6 0 -2.519725 -0.170572 -2.795621 13 6 0 -2.563515 -0.193700 -4.162965 14 6 0 -1.353339 -0.143200 -4.910071 15 6 0 -0.134806 -0.070925 -4.284558 16 1 0 0.772689 -0.012667 -4.870671 17 1 0 -1.397212 -0.158045 -5.995758 18 1 0 -3.516060 -0.249948 -4.682416 19 1 0 -3.433757 -0.209201 -2.207945 20 6 0 2.487548 -0.001944 -2.888839 21 8 0 2.726302 0.624098 -3.906403 22 1 0 3.290726 -0.610998 -2.423045 23 1 0 3.386116 0.238574 -0.488353 24 1 0 3.345513 0.310423 1.941607 25 1 0 1.189741 0.218632 3.194977 26 1 0 -0.947332 0.052073 1.955790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429300 0.000000 3 C 2.435612 1.368609 0.000000 4 C 2.811053 2.414406 1.422778 0.000000 5 C 2.457385 2.808085 2.432228 1.371690 0.000000 6 C 1.444081 2.483188 2.848750 2.444642 1.432682 7 C 2.471001 3.774224 4.267807 3.757774 2.511004 8 C 2.854742 4.283813 5.119077 4.913456 3.801337 9 C 2.447473 3.754707 4.882657 5.088071 4.278998 10 C 1.397934 2.463025 3.712415 4.208877 3.737214 11 H 2.147116 2.678094 4.041800 4.833781 4.602598 12 C 3.753233 4.923075 6.155579 6.482288 5.708446 13 C 4.881107 6.155044 7.315605 7.469828 6.528101 14 C 5.088178 6.482617 7.470676 7.351395 6.226316 15 C 4.284662 5.713638 6.533242 6.229800 5.020457 16 H 4.932516 6.343877 6.994926 6.479303 5.170794 17 H 6.152130 7.555632 8.512724 8.321818 7.141501 18 H 5.847867 7.056067 8.270065 8.501526 7.596333 19 H 4.070666 5.008589 6.332725 6.879206 6.287706 20 C 3.823545 4.979948 5.168919 4.288891 2.917395 21 O 4.811640 6.012698 6.227391 5.324654 3.966722 22 H 4.149022 5.109143 5.059734 4.003906 2.706805 23 H 3.447637 3.891506 3.407029 2.119399 1.084209 24 H 3.897562 3.391513 2.173341 1.086585 2.129370 25 H 3.424429 2.136021 1.086244 2.176644 3.407120 26 H 2.166945 1.087342 2.139369 3.409772 3.895320 6 7 8 9 10 6 C 0.000000 7 C 1.419621 0.000000 8 C 2.469884 1.420560 0.000000 9 C 2.848444 2.468212 1.445049 0.000000 10 C 2.451735 2.821009 2.456132 1.398207 0.000000 11 H 3.436571 3.909287 3.440029 2.147331 1.088324 12 C 4.278021 3.772644 2.483761 1.429595 2.460813 13 C 5.113088 4.265187 2.845716 2.433959 3.709736 14 C 4.909068 3.755569 2.439799 2.809195 4.207385 15 C 3.801426 2.511841 1.431604 2.460605 3.741673 16 H 4.159511 2.749048 2.172291 3.442266 4.620060 17 H 5.880037 4.636461 3.422144 3.895815 5.294006 18 H 6.174630 5.351557 3.931967 3.423051 4.593287 19 H 4.891108 4.632874 3.459156 2.167644 2.674953 20 C 2.497002 1.487201 2.528008 3.841730 4.307853 21 O 3.554960 2.412075 3.033493 4.444710 5.132012 22 H 2.749145 2.197348 3.406039 4.602651 4.862511 23 H 2.184940 2.763998 4.174355 4.940839 4.626596 24 H 3.426518 4.637310 5.882816 6.151229 5.295344 25 H 3.934832 5.354017 6.180607 5.849793 4.596303 26 H 3.458109 4.634981 4.897905 4.073868 2.678198 11 12 13 14 15 11 H 0.000000 12 C 2.673989 0.000000 13 C 4.037354 1.368241 0.000000 14 C 4.830883 2.414975 1.423111 0.000000 15 C 4.606203 2.813308 2.434848 1.371609 0.000000 16 H 5.560106 3.894966 3.415243 2.130396 1.081883 17 H 5.898408 3.391323 2.172709 1.086675 2.128253 18 H 4.736457 2.135177 1.086432 2.177288 3.409283 19 H 2.425800 1.087341 2.140015 3.410862 3.900579 20 C 5.396044 5.010979 5.212812 4.342550 2.971453 21 O 6.206510 5.420898 5.358805 4.270781 2.968502 22 H 5.928150 5.839018 6.121569 5.288806 3.935884 23 H 5.565834 6.353726 7.006265 6.493055 5.186893 24 H 5.901648 7.554713 8.510967 8.320485 7.143052 25 H 4.741712 7.056832 8.270203 8.502351 7.601429 26 H 2.431617 5.009780 6.333374 6.880627 6.294226 16 17 18 19 20 16 H 0.000000 17 H 2.448556 0.000000 18 H 4.299431 2.494560 0.000000 19 H 4.982261 4.300891 2.476175 0.000000 20 C 2.620785 4.976813 6.270704 5.963927 0.000000 21 O 2.269777 4.688338 6.350845 6.444027 1.218347 22 H 3.562216 5.911531 7.181048 6.739910 1.110408 23 H 5.108603 7.305411 8.091282 7.047565 2.574413 24 H 7.289097 9.258221 9.553684 7.965381 4.915983 25 H 8.079735 9.555303 9.187897 7.123998 6.224611 26 H 7.040116 7.967036 7.124280 4.856673 5.939003 21 22 23 24 25 21 O 0.000000 22 H 2.011066 0.000000 23 H 3.502434 2.115161 0.000000 24 H 5.889061 4.461190 2.431362 0.000000 25 H 7.277021 6.055131 4.288518 2.495338 0.000000 26 H 6.941766 6.129845 4.978694 4.300635 2.475965 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704620 0.4436681 0.3060399 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9978027659 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000011 -0.000015 0.000036 Rot= 1.000000 -0.000068 -0.000011 -0.000112 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.843263783 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012834 -0.000003519 0.000016772 2 6 -0.000015185 -0.000005365 -0.000025258 3 6 0.000033870 -0.000003083 -0.000006172 4 6 -0.000019175 0.000005165 0.000034951 5 6 -0.000022082 -0.000000756 -0.000033007 6 6 0.000156816 -0.003741040 0.000175772 7 6 -0.000884565 0.003699753 -0.001488836 8 6 0.000019562 0.000001973 -0.000010936 9 6 -0.000034375 -0.000004364 0.000018032 10 6 0.000007697 0.000001732 -0.000013922 11 1 0.000000580 -0.000000263 0.000001908 12 6 0.000015953 -0.000001043 0.000023083 13 6 0.000019837 0.000004578 -0.000024184 14 6 -0.000027577 -0.000005057 -0.000003890 15 6 0.000022479 0.000003358 0.000028971 16 1 0.000012982 0.000002120 -0.000004223 17 1 0.000004461 -0.000002479 -0.000000183 18 1 -0.000002162 0.000001293 0.000003952 19 1 -0.000002316 -0.000002667 -0.000004040 20 6 0.002205533 0.003710954 0.003909789 21 8 -0.001475359 -0.003675226 -0.002605022 22 1 -0.000004908 0.000010492 -0.000009837 23 1 0.000000980 -0.000000149 0.000011602 24 1 0.000000417 0.000000460 -0.000003436 25 1 -0.000005101 -0.000000141 0.000001640 26 1 0.000004472 0.000003272 0.000006473 ------------------------------------------------------------------- Cartesian Forces: Max 0.003909789 RMS 0.001056985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079683 RMS 0.000564815 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 38 out of 61 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= -4.86D-07 DEPred=-4.33D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.85D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.00940 0.01368 0.01538 0.01655 0.01770 Eigenvalues --- 0.01863 0.01913 0.01957 0.02041 0.02070 Eigenvalues --- 0.02104 0.02151 0.02163 0.02182 0.02214 Eigenvalues --- 0.02269 0.02367 0.02455 0.02502 0.02594 Eigenvalues --- 0.02787 0.05007 0.13852 0.13945 0.14549 Eigenvalues --- 0.14737 0.15380 0.15758 0.15850 0.15980 Eigenvalues --- 0.15999 0.16172 0.18715 0.20564 0.21143 Eigenvalues --- 0.21304 0.22165 0.22172 0.23025 0.24117 Eigenvalues --- 0.24638 0.24964 0.28989 0.30323 0.32525 Eigenvalues --- 0.32831 0.34554 0.35011 0.35131 0.35143 Eigenvalues --- 0.35184 0.35193 0.35234 0.35282 0.35734 Eigenvalues --- 0.36089 0.37566 0.38210 0.39174 0.39759 Eigenvalues --- 0.40658 0.41499 0.44164 0.45949 0.48465 Eigenvalues --- 0.48650 0.49372 0.50024 0.52076 0.69129 Eigenvalues --- 0.843661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.41279651D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03991 -0.03991 Iteration 1 RMS(Cart)= 0.00012205 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70099 -0.00001 -0.00001 -0.00005 -0.00006 2.70093 R2 2.72892 0.00002 0.00001 0.00006 0.00007 2.72899 R3 2.64171 0.00001 -0.00000 0.00001 0.00001 2.64172 R4 2.58630 0.00001 0.00000 0.00004 0.00004 2.58634 R5 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R6 2.68866 -0.00002 -0.00001 -0.00007 -0.00008 2.68858 R7 2.05270 0.00000 -0.00000 0.00000 0.00000 2.05271 R8 2.59212 0.00002 0.00000 0.00006 0.00006 2.59218 R9 2.05335 -0.00000 0.00000 -0.00000 -0.00000 2.05334 R10 2.70738 -0.00002 -0.00001 -0.00008 -0.00009 2.70729 R11 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R12 2.68269 0.00002 0.00000 0.00001 0.00002 2.68271 R13 2.68447 -0.00005 0.00000 -0.00006 -0.00006 2.68441 R14 2.81040 -0.00001 -0.00000 0.00000 0.00000 2.81040 R15 2.73075 0.00000 0.00001 0.00005 0.00006 2.73080 R16 2.70534 -0.00002 -0.00001 -0.00005 -0.00006 2.70528 R17 2.64223 -0.00001 -0.00000 -0.00003 -0.00003 2.64220 R18 2.70154 -0.00001 -0.00001 -0.00005 -0.00005 2.70149 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05664 R20 2.58560 0.00002 0.00000 0.00004 0.00004 2.58564 R21 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R22 2.68929 -0.00001 -0.00000 -0.00004 -0.00005 2.68924 R23 2.05306 -0.00000 -0.00000 0.00000 0.00000 2.05306 R24 2.59197 0.00001 0.00001 0.00003 0.00004 2.59201 R25 2.05352 0.00000 -0.00000 -0.00000 -0.00000 2.05352 R26 2.04446 0.00001 0.00000 0.00001 0.00002 2.04448 R27 2.30234 -0.00000 0.00000 -0.00000 -0.00000 2.30234 R28 2.09837 -0.00001 -0.00000 -0.00003 -0.00003 2.09834 A1 2.08712 -0.00000 0.00000 -0.00002 -0.00002 2.08710 A2 2.11513 -0.00000 -0.00000 0.00000 -0.00000 2.11512 A3 2.08092 0.00000 0.00000 0.00001 0.00002 2.08093 A4 2.11222 0.00000 -0.00000 0.00001 0.00001 2.11222 A5 2.06357 0.00001 0.00000 0.00006 0.00007 2.06364 A6 2.10738 -0.00001 -0.00000 -0.00007 -0.00007 2.10731 A7 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A8 2.10332 -0.00001 -0.00000 -0.00005 -0.00005 2.10327 A9 2.08995 0.00000 0.00000 0.00005 0.00005 2.09000 A10 2.11173 0.00000 0.00000 -0.00000 -0.00000 2.11173 A11 2.08415 0.00000 0.00001 0.00003 0.00004 2.08419 A12 2.08727 -0.00000 -0.00001 -0.00003 -0.00004 2.08723 A13 2.11716 0.00000 0.00000 0.00000 0.00000 2.11716 A14 2.07417 -0.00001 -0.00001 -0.00005 -0.00007 2.07411 A15 2.09163 0.00001 0.00001 0.00005 0.00007 2.09169 A16 2.04808 -0.00000 -0.00000 0.00001 0.00001 2.04809 A17 2.08180 -0.00003 -0.00001 -0.00007 -0.00008 2.08172 A18 2.15316 0.00003 0.00001 0.00006 0.00007 2.15323 A19 2.10887 0.00004 0.00001 0.00005 0.00006 2.10893 A20 2.06636 0.00007 0.00001 0.00008 0.00010 2.06646 A21 2.10768 -0.00007 -0.00002 -0.00013 -0.00015 2.10753 A22 2.07569 0.00001 0.00000 0.00002 0.00002 2.07571 A23 2.15458 -0.00003 -0.00000 -0.00006 -0.00006 2.15452 A24 2.05252 0.00002 0.00000 0.00004 0.00004 2.05256 A25 2.08555 -0.00001 -0.00000 -0.00004 -0.00005 2.08550 A26 2.08640 -0.00001 0.00000 -0.00004 -0.00004 2.08636 A27 2.11123 0.00002 0.00000 0.00008 0.00008 2.11132 A28 2.13213 0.00001 0.00000 0.00003 0.00003 2.13216 A29 2.07554 -0.00001 -0.00000 -0.00003 -0.00004 2.07550 A30 2.07549 -0.00000 -0.00000 0.00000 0.00000 2.07549 A31 2.10990 -0.00000 -0.00000 -0.00000 -0.00000 2.10990 A32 2.06426 0.00001 0.00001 0.00005 0.00005 2.06432 A33 2.10902 -0.00000 -0.00001 -0.00005 -0.00005 2.10897 A34 2.09073 0.00001 0.00000 0.00003 0.00003 2.09076 A35 2.10221 -0.00001 -0.00000 -0.00005 -0.00006 2.10215 A36 2.09025 0.00000 0.00000 0.00002 0.00003 2.09028 A37 2.11522 -0.00001 0.00000 -0.00002 -0.00002 2.11520 A38 2.08253 0.00001 0.00000 0.00005 0.00005 2.08258 A39 2.08543 -0.00000 -0.00000 -0.00002 -0.00003 2.08540 A40 2.11160 -0.00000 -0.00000 -0.00001 -0.00001 2.11159 A41 2.07588 -0.00000 0.00001 0.00003 0.00003 2.07591 A42 2.09552 0.00000 -0.00000 -0.00002 -0.00002 2.09550 A43 2.19636 0.00001 -0.00001 -0.00007 -0.00007 2.19629 A44 2.00304 0.00006 0.00001 0.00007 0.00008 2.00312 A45 2.08340 0.00005 -0.00000 -0.00001 -0.00001 2.08339 D1 0.00425 -0.00003 -0.00002 -0.00002 -0.00003 0.00422 D2 3.13940 0.00000 -0.00001 -0.00007 -0.00009 3.13932 D3 -3.12940 -0.00012 -0.00002 -0.00003 -0.00005 -3.12945 D4 0.00575 -0.00008 -0.00002 -0.00008 -0.00010 0.00565 D5 -0.01812 0.00005 0.00003 -0.00000 0.00003 -0.01809 D6 3.14135 0.00013 0.00003 -0.00004 -0.00001 3.14133 D7 3.11569 0.00013 0.00004 0.00000 0.00004 3.11573 D8 -0.00803 0.00021 0.00003 -0.00004 -0.00000 -0.00803 D9 3.11647 0.00025 0.00003 0.00005 0.00008 3.11654 D10 -0.01614 0.00004 0.00000 0.00001 0.00001 -0.01613 D11 -0.01721 0.00017 0.00002 0.00004 0.00006 -0.01715 D12 3.13337 -0.00004 -0.00000 -0.00000 -0.00000 3.13337 D13 0.00779 -0.00001 -0.00002 0.00006 0.00004 0.00783 D14 3.13970 0.00001 -0.00000 -0.00003 -0.00003 3.13967 D15 -3.12720 -0.00004 -0.00002 0.00011 0.00009 -3.12710 D16 0.00471 -0.00002 -0.00000 0.00003 0.00002 0.00474 D17 -0.00538 0.00002 0.00003 -0.00008 -0.00005 -0.00543 D18 3.12589 0.00001 0.00002 -0.00001 0.00001 3.12590 D19 -3.13737 0.00000 0.00002 0.00001 0.00002 -3.13734 D20 -0.00610 -0.00001 0.00001 0.00007 0.00008 -0.00602 D21 -0.00942 -0.00000 -0.00002 0.00006 0.00004 -0.00937 D22 3.10935 -0.00004 -0.00001 0.00009 0.00008 3.10942 D23 -3.14067 0.00002 -0.00001 -0.00001 -0.00002 -3.14068 D24 -0.02190 -0.00002 -0.00000 0.00002 0.00002 -0.02189 D25 0.02082 -0.00004 -0.00002 -0.00002 -0.00003 0.02079 D26 -3.13944 -0.00012 -0.00001 0.00002 0.00001 -3.13943 D27 -3.09771 0.00001 -0.00002 -0.00004 -0.00007 -3.09778 D28 0.02521 -0.00008 -0.00002 -0.00000 -0.00003 0.02518 D29 0.04725 -0.00060 -0.00008 0.00002 -0.00007 0.04719 D30 -3.11942 0.00072 -0.00004 0.00020 0.00015 -3.11927 D31 -3.07533 -0.00051 -0.00008 -0.00003 -0.00011 -3.07543 D32 0.04119 0.00080 -0.00004 0.00015 0.00011 0.04130 D33 -0.06060 0.00060 0.00007 -0.00000 0.00007 -0.06053 D34 3.11211 0.00052 0.00006 0.00004 0.00009 3.11220 D35 3.10667 -0.00075 0.00003 -0.00019 -0.00015 3.10652 D36 -0.00381 -0.00083 0.00002 -0.00015 -0.00013 -0.00394 D37 -2.40856 -0.00508 0.00000 0.00000 0.00000 -2.40856 D38 0.70267 -0.00066 0.00003 -0.00005 -0.00002 0.70266 D39 0.70797 -0.00377 0.00004 0.00018 0.00022 0.70819 D40 -2.46398 0.00065 0.00007 0.00013 0.00020 -2.46378 D41 0.03515 -0.00022 -0.00002 0.00000 -0.00001 0.03513 D42 -3.11002 -0.00013 -0.00001 0.00000 -0.00001 -3.11003 D43 -3.13574 -0.00015 -0.00000 -0.00004 -0.00004 -3.13578 D44 0.00227 -0.00006 0.00001 -0.00004 -0.00003 0.00225 D45 3.10898 0.00012 0.00002 -0.00003 -0.00002 3.10897 D46 -0.05363 0.00007 0.00003 0.00002 0.00004 -0.05359 D47 -0.00188 0.00004 -0.00000 0.00001 0.00001 -0.00187 D48 3.11869 -0.00000 0.00001 0.00006 0.00007 3.11876 D49 0.00356 -0.00016 -0.00003 -0.00002 -0.00005 0.00350 D50 3.13616 0.00004 -0.00001 0.00002 0.00001 3.13617 D51 -3.13440 -0.00025 -0.00004 -0.00003 -0.00006 -3.13447 D52 -0.00180 -0.00004 -0.00002 0.00002 0.00000 -0.00180 D53 -0.00177 0.00003 0.00000 -0.00001 -0.00001 -0.00178 D54 3.13968 -0.00001 -0.00000 -0.00001 -0.00002 3.13967 D55 3.13619 0.00012 0.00001 -0.00001 -0.00000 3.13619 D56 -0.00554 0.00008 0.00000 -0.00001 -0.00001 -0.00555 D57 0.00076 0.00001 -0.00002 0.00009 0.00007 0.00083 D58 -3.14039 -0.00001 -0.00000 0.00002 0.00002 -3.14037 D59 -3.14069 0.00005 -0.00001 0.00009 0.00008 -3.14061 D60 0.00135 0.00003 0.00000 0.00002 0.00002 0.00137 D61 -0.00032 -0.00003 0.00002 -0.00012 -0.00009 -0.00042 D62 -3.13739 -0.00001 0.00000 -0.00008 -0.00008 -3.13747 D63 3.14082 -0.00001 0.00001 -0.00005 -0.00004 3.14078 D64 0.00376 0.00001 -0.00001 -0.00002 -0.00003 0.00373 D65 0.00092 0.00000 -0.00001 0.00007 0.00006 0.00098 D66 -3.11942 0.00005 -0.00002 0.00002 -0.00001 -3.11942 D67 3.13798 -0.00002 0.00001 0.00003 0.00004 3.13802 D68 0.01764 0.00003 -0.00000 -0.00002 -0.00002 0.01762 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-2.683314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4441 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3979 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3686 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4228 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3717 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4327 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0842 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4196 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4206 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4872 -DE/DX = 0.0 ! ! R15 R(8,9) 1.445 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4316 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3982 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4296 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3682 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4231 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3716 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0819 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2183 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1104 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.583 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.1877 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2277 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.021 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2338 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7441 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7411 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5115 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.7451 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.993 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4128 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.5915 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.3042 -DE/DX = 0.0 ! ! A14 A(4,5,23) 118.8414 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.8415 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.3465 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2782 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.3668 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.8295 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.3937 -DE/DX = 0.0001 ! ! A21 A(8,7,20) 120.7609 -DE/DX = -0.0001 ! ! A22 A(7,8,9) 118.9282 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.4483 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.6006 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.493 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.5419 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.9647 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.1619 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9194 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9167 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.8886 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2735 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.838 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.7899 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.4475 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.7626 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.1932 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.32 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.4863 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9857 -DE/DX = 0.0 ! ! A41 A(8,15,16) 118.939 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.0644 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.8422 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.7655 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 119.3699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2436 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.8744 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.3014 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.3294 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) -1.0383 -DE/DX = 0.0001 ! ! D6 D(2,1,6,7) 179.9859 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) 178.5157 -DE/DX = 0.0001 ! ! D8 D(10,1,6,7) -0.4601 -DE/DX = 0.0002 ! ! D9 D(2,1,10,9) 178.5603 -DE/DX = 0.0003 ! ! D10 D(2,1,10,11) -0.9246 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.9863 -DE/DX = 0.0002 ! ! D12 D(6,1,10,11) 179.5288 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.4463 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.8915 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.1752 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.27 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.3084 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.1 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.7579 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.3495 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.5395 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.1524 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.9469 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.255 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 1.1929 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8767 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) -177.486 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.4443 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 2.7075 -DE/DX = -0.0006 ! ! D30 D(1,6,7,20) -178.7295 -DE/DX = 0.0007 ! ! D31 D(5,6,7,8) -176.2032 -DE/DX = -0.0005 ! ! D32 D(5,6,7,20) 2.3598 -DE/DX = 0.0008 ! ! D33 D(6,7,8,9) -3.472 -DE/DX = 0.0006 ! ! D34 D(6,7,8,15) 178.3107 -DE/DX = 0.0005 ! ! D35 D(20,7,8,9) 177.9991 -DE/DX = -0.0007 ! ! D36 D(20,7,8,15) -0.2182 -DE/DX = -0.0008 ! ! D37 D(6,7,20,21) -138.0001 -DE/DX = -0.0051 ! ! D38 D(6,7,20,22) 40.2602 -DE/DX = -0.0007 ! ! D39 D(8,7,20,21) 40.5639 -DE/DX = -0.0038 ! ! D40 D(8,7,20,22) -141.1758 -DE/DX = 0.0007 ! ! D41 D(7,8,9,10) 2.0139 -DE/DX = -0.0002 ! ! D42 D(7,8,9,12) -178.1913 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) -179.6646 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) 0.1303 -DE/DX = -0.0001 ! ! D45 D(7,8,15,14) 178.1317 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) -3.0727 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) -0.1077 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.6879 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.2038 -DE/DX = -0.0002 ! ! D50 D(8,9,10,11) 179.6888 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.588 -DE/DX = -0.0003 ! ! D52 D(12,9,10,11) -0.1031 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.1014 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.8906 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.6904 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.3177 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) 0.0435 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9309 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.9483 -DE/DX = 0.0001 ! ! D60 D(19,12,13,18) 0.0774 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.0185 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.7593 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.956 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.2152 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0527 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.7295 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.7931 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.0109 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00881695 RMS(Int)= 0.00576072 Iteration 2 RMS(Cart)= 0.00018893 RMS(Int)= 0.00575730 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00575730 Iteration 1 RMS(Cart)= 0.00375887 RMS(Int)= 0.00245517 Iteration 2 RMS(Cart)= 0.00160407 RMS(Int)= 0.00273899 Iteration 3 RMS(Cart)= 0.00068453 RMS(Int)= 0.00300476 Iteration 4 RMS(Cart)= 0.00029214 RMS(Int)= 0.00313743 Iteration 5 RMS(Cart)= 0.00012468 RMS(Int)= 0.00319703 Iteration 6 RMS(Cart)= 0.00005322 RMS(Int)= 0.00322298 Iteration 7 RMS(Cart)= 0.00002271 RMS(Int)= 0.00323414 Iteration 8 RMS(Cart)= 0.00000969 RMS(Int)= 0.00323892 Iteration 9 RMS(Cart)= 0.00000414 RMS(Int)= 0.00324096 Iteration 10 RMS(Cart)= 0.00000177 RMS(Int)= 0.00324183 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00324221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019856 0.012621 -0.004185 2 6 0 0.002408 0.080567 1.423292 3 6 0 1.184357 0.177492 2.106452 4 6 0 2.412411 0.221384 1.389432 5 6 0 2.432875 0.160983 0.019185 6 6 0 1.223163 0.040448 -0.738797 7 6 0 1.193804 -0.031082 -2.156376 8 6 0 -0.041406 -0.056659 -2.857577 9 6 0 -1.273099 -0.100748 -2.103103 10 6 0 -1.225962 -0.069039 -0.706121 11 1 0 -2.159408 -0.096682 -0.147220 12 6 0 -2.521818 -0.169451 -2.795660 13 6 0 -2.566395 -0.191084 -4.163029 14 6 0 -1.356405 -0.145602 -4.910719 15 6 0 -0.137176 -0.080231 -4.285747 16 1 0 0.770352 -0.026580 -4.872265 17 1 0 -1.400869 -0.159145 -5.996399 18 1 0 -3.519503 -0.241944 -4.682007 19 1 0 -3.435799 -0.203441 -2.207618 20 6 0 2.485878 -0.010784 -2.892523 21 8 0 2.745311 0.689720 -3.855338 22 1 0 3.292902 -0.616329 -2.428840 23 1 0 3.386211 0.226804 -0.492999 24 1 0 3.346753 0.313298 1.936442 25 1 0 1.191473 0.230684 3.191372 26 1 0 -0.946316 0.060220 1.954164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429267 0.000000 3 C 2.435590 1.368615 0.000000 4 C 2.810991 2.414351 1.422729 0.000000 5 C 2.457325 2.808052 2.432232 1.371731 0.000000 6 C 1.444135 2.483241 2.848811 2.444669 1.432643 7 C 2.471195 3.774376 4.267937 3.757858 2.511026 8 C 2.854314 4.283292 5.118486 4.912800 3.800683 9 C 2.447228 3.754365 4.882300 5.087686 4.278651 10 C 1.397882 2.462860 3.712275 4.208735 3.737121 11 H 2.147112 2.677942 4.041655 4.833631 4.602515 12 C 3.753039 4.922783 6.155226 6.481849 5.708023 13 C 4.880814 6.154635 7.315079 7.469168 6.527448 14 C 5.087777 6.482070 7.469977 7.350548 6.225479 15 C 4.284175 5.713009 6.532463 6.228886 5.019540 16 H 4.931954 6.343127 6.993964 6.478170 5.169666 17 H 6.151693 7.555029 8.511927 8.320842 7.140541 18 H 5.847593 7.055674 8.269546 8.500861 7.595680 19 H 4.070684 5.008537 6.332626 6.879012 6.287511 20 C 3.823840 4.980184 5.169058 4.288874 2.917252 21 O 4.789154 5.979844 6.184003 5.276152 3.922896 22 H 4.153179 5.113897 5.064088 4.007023 2.708632 23 H 3.447623 3.891488 3.407013 2.119402 1.084211 24 H 3.897498 3.391479 2.173316 1.086583 2.129377 25 H 3.424391 2.136005 1.086247 2.176641 3.407156 26 H 2.166962 1.087343 2.139325 3.409683 3.895283 6 7 8 9 10 6 C 0.000000 7 C 1.419686 0.000000 8 C 2.469371 1.420591 0.000000 9 C 2.848261 2.468461 1.445075 0.000000 10 C 2.451790 2.821338 2.456031 1.398136 0.000000 11 H 3.436649 3.909609 3.439996 2.147333 1.088327 12 C 4.277807 3.772755 2.483748 1.429565 2.460792 13 C 5.112703 4.265133 2.845672 2.433942 3.709699 14 C 4.908536 3.755408 2.439781 2.809210 4.207318 15 C 3.800782 2.511602 1.431572 2.460625 3.741564 16 H 4.158737 2.748706 2.172286 3.442303 4.619938 17 H 5.879436 4.636217 3.422112 3.895830 5.293935 18 H 6.174264 5.351498 3.931925 3.423012 4.593244 19 H 4.891099 4.633094 3.459176 2.167658 2.675058 20 C 2.497121 1.487206 2.527942 3.842029 4.308307 21 O 3.528643 2.411059 3.052605 4.454524 5.124870 22 H 2.751622 2.196124 3.408027 4.606549 4.866972 23 H 2.184930 2.764050 4.173743 4.940535 4.626563 24 H 3.426511 4.637342 5.882100 6.150803 5.295191 25 H 3.934898 5.354151 6.179995 5.849395 4.596116 26 H 3.458188 4.635190 4.897486 4.073587 2.678064 11 12 13 14 15 11 H 0.000000 12 C 2.674112 0.000000 13 C 4.037484 1.368266 0.000000 14 C 4.830956 2.415001 1.423091 0.000000 15 C 4.606202 2.813332 2.434842 1.371635 0.000000 16 H 5.560078 3.895008 3.415254 2.130432 1.081892 17 H 5.898490 3.391366 2.172721 1.086674 2.128257 18 H 4.736587 2.135165 1.086434 2.177288 3.409297 19 H 2.426070 1.087341 2.140011 3.410862 3.900604 20 C 5.396550 5.011146 5.212692 4.342169 2.970910 21 O 6.198778 5.440932 5.393025 4.316904 3.014433 22 H 5.933254 5.843391 6.125325 5.291253 3.937123 23 H 5.565797 6.353273 7.005517 6.492098 5.185891 24 H 5.901486 7.554202 8.510186 8.319489 7.142006 25 H 4.741494 7.056430 8.269624 8.501598 7.600611 26 H 2.431465 5.009569 6.333077 6.880200 6.293720 16 17 18 19 20 16 H 0.000000 17 H 2.448561 0.000000 18 H 4.299469 2.494613 0.000000 19 H 4.982302 4.300903 2.476103 0.000000 20 C 2.619667 4.976229 6.270589 5.964266 0.000000 21 O 2.334028 4.742944 6.387431 6.459013 1.218616 22 H 3.561093 5.913372 7.185108 6.744986 1.110394 23 H 5.107337 7.304280 8.090512 7.047329 2.573862 24 H 7.287787 9.257055 9.552885 7.965128 4.915795 25 H 8.078723 9.554441 9.187315 7.123848 6.224755 26 H 7.039504 7.966567 7.123998 4.856694 5.939307 21 22 23 24 25 21 O 0.000000 22 H 2.010103 0.000000 23 H 3.454037 2.113543 0.000000 24 H 5.835078 4.463496 2.431300 0.000000 25 H 7.230578 6.059722 4.288529 2.495378 0.000000 26 H 6.911924 6.135097 4.978669 4.300559 2.475860 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9689265 0.4439593 0.3064045 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9207785513 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.02D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001121 -0.007808 0.003114 Rot= 0.999998 -0.001219 0.000397 -0.001591 Ang= -0.23 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) = -652.841987015 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258651 0.000062197 -0.000212331 2 6 0.000085328 0.000010733 -0.000000687 3 6 -0.000006579 0.000009634 -0.000019473 4 6 0.000080881 -0.000002552 -0.000034594 5 6 0.000118911 -0.000263386 0.000091517 6 6 0.000643484 -0.004380299 -0.000195364 7 6 -0.003650886 0.003447666 -0.002980371 8 6 0.000171574 -0.000488960 0.000636534 9 6 -0.000045555 0.000105865 0.000036331 10 6 -0.000052509 0.000137386 0.000041533 11 1 0.000014933 -0.000083382 -0.000007469 12 6 0.000015002 0.000001725 -0.000079428 13 6 0.000015394 -0.000040423 0.000115037 14 6 0.000336043 0.000024424 -0.000281541 15 6 0.000023785 -0.000182241 0.000413364 16 1 0.000305720 0.000035706 -0.000249789 17 1 -0.000010594 0.000062750 0.000000454 18 1 0.000029530 -0.000007273 -0.000018498 19 1 -0.000000333 0.000000492 -0.000008361 20 6 0.006349031 0.010706457 0.009330904 21 8 -0.003448735 -0.006509922 -0.004638461 22 1 -0.000739951 -0.002708584 -0.001937579 23 1 0.000028352 0.000039687 0.000029065 24 1 -0.000001995 0.000029660 -0.000007582 25 1 -0.000000672 -0.000002224 0.000002012 26 1 -0.000001511 -0.000005133 -0.000025222 ------------------------------------------------------------------- Cartesian Forces: Max 0.010706457 RMS 0.002220812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008891362 RMS 0.001095644 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00941 0.01368 0.01541 0.01655 0.01770 Eigenvalues --- 0.01863 0.01913 0.01957 0.02042 0.02070 Eigenvalues --- 0.02104 0.02151 0.02164 0.02182 0.02214 Eigenvalues --- 0.02269 0.02366 0.02454 0.02503 0.02594 Eigenvalues --- 0.02787 0.05027 0.13850 0.13945 0.14549 Eigenvalues --- 0.14737 0.15380 0.15758 0.15850 0.15980 Eigenvalues --- 0.15999 0.16172 0.18713 0.20562 0.21138 Eigenvalues --- 0.21299 0.22163 0.22171 0.23024 0.24116 Eigenvalues --- 0.24635 0.24965 0.28982 0.30323 0.32522 Eigenvalues --- 0.32830 0.34553 0.35011 0.35131 0.35143 Eigenvalues --- 0.35184 0.35193 0.35234 0.35282 0.35733 Eigenvalues --- 0.36089 0.37565 0.38207 0.39174 0.39757 Eigenvalues --- 0.40657 0.41499 0.44161 0.45945 0.48464 Eigenvalues --- 0.48649 0.49371 0.50023 0.52069 0.69073 Eigenvalues --- 0.843651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.46185336D-04 EMin= 9.41069234D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01351911 RMS(Int)= 0.00051866 Iteration 2 RMS(Cart)= 0.00049114 RMS(Int)= 0.00012346 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00012346 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70092 -0.00000 0.00000 -0.00024 -0.00024 2.70069 R2 2.72902 0.00021 0.00000 0.00012 0.00012 2.72914 R3 2.64162 0.00027 0.00000 0.00065 0.00065 2.64227 R4 2.58631 0.00008 0.00000 0.00059 0.00059 2.58690 R5 2.05478 -0.00001 0.00000 -0.00002 -0.00002 2.05476 R6 2.68857 0.00006 0.00000 0.00010 0.00010 2.68867 R7 2.05271 0.00000 0.00000 0.00010 0.00010 2.05281 R8 2.59220 -0.00008 0.00000 0.00008 0.00008 2.59228 R9 2.05334 -0.00000 0.00000 -0.00008 -0.00008 2.05327 R10 2.70730 0.00012 0.00000 -0.00093 -0.00093 2.70637 R11 2.04886 0.00001 0.00000 0.00076 0.00076 2.04962 R12 2.68282 -0.00061 0.00000 -0.00374 -0.00374 2.67908 R13 2.68453 -0.00126 0.00000 -0.00412 -0.00412 2.68041 R14 2.81041 0.00053 0.00000 0.00449 0.00449 2.81491 R15 2.73080 -0.00039 0.00000 0.00024 0.00024 2.73104 R16 2.70528 -0.00021 0.00000 -0.00016 -0.00016 2.70512 R17 2.64209 0.00006 0.00000 0.00026 0.00026 2.64236 R18 2.70149 0.00004 0.00000 -0.00006 -0.00006 2.70143 R19 2.05664 -0.00001 0.00000 -0.00006 -0.00006 2.05658 R20 2.58565 0.00019 0.00000 0.00040 0.00040 2.58605 R21 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R22 2.68925 0.00020 0.00000 0.00045 0.00045 2.68970 R23 2.05306 -0.00002 0.00000 0.00002 0.00002 2.05308 R24 2.59201 -0.00025 0.00000 -0.00057 -0.00057 2.59145 R25 2.05352 -0.00000 0.00000 -0.00007 -0.00007 2.05345 R26 2.04448 0.00039 0.00000 0.00107 0.00107 2.04555 R27 2.30285 -0.00081 0.00000 -0.00245 -0.00245 2.30040 R28 2.09834 0.00013 0.00000 0.00157 0.00157 2.09991 A1 2.08717 -0.00024 0.00000 -0.00256 -0.00256 2.08460 A2 2.11499 0.00010 0.00000 0.00263 0.00264 2.11763 A3 2.08099 0.00015 0.00000 -0.00006 -0.00006 2.08093 A4 2.11222 0.00007 0.00000 0.00011 0.00011 2.11233 A5 2.06364 -0.00006 0.00000 0.00075 0.00075 2.06439 A6 2.10730 -0.00001 0.00000 -0.00086 -0.00086 2.10644 A7 2.08985 0.00010 0.00000 0.00151 0.00151 2.09136 A8 2.10328 -0.00005 0.00000 -0.00111 -0.00111 2.10218 A9 2.09001 -0.00005 0.00000 -0.00040 -0.00040 2.08961 A10 2.11174 -0.00004 0.00000 -0.00113 -0.00113 2.11062 A11 2.08418 0.00003 0.00000 0.00032 0.00032 2.08450 A12 2.08722 0.00001 0.00000 0.00081 0.00081 2.08803 A13 2.11720 -0.00009 0.00000 -0.00115 -0.00115 2.11604 A14 2.07412 -0.00000 0.00000 0.00246 0.00246 2.07658 A15 2.09167 0.00009 0.00000 -0.00131 -0.00130 2.09036 A16 2.04799 0.00021 0.00000 0.00329 0.00329 2.05128 A17 2.08192 -0.00049 0.00000 -0.00102 -0.00103 2.08090 A18 2.15315 0.00028 0.00000 -0.00223 -0.00223 2.15092 A19 2.10802 0.00049 0.00000 0.00289 0.00287 2.11089 A20 2.06644 0.00059 0.00000 0.00032 0.00031 2.06675 A21 2.10754 -0.00101 0.00000 -0.00274 -0.00275 2.10479 A22 2.07596 0.00042 0.00000 -0.00021 -0.00021 2.07575 A23 2.15423 -0.00092 0.00000 -0.00209 -0.00209 2.15214 A24 2.05255 0.00050 0.00000 0.00232 0.00232 2.05487 A25 2.08546 -0.00034 0.00000 -0.00077 -0.00078 2.08468 A26 2.08639 -0.00030 0.00000 -0.00230 -0.00230 2.08409 A27 2.11133 0.00063 0.00000 0.00307 0.00308 2.11440 A28 2.13192 -0.00018 0.00000 -0.00036 -0.00037 2.13156 A29 2.07560 0.00010 0.00000 0.00009 0.00009 2.07569 A30 2.07559 0.00009 0.00000 0.00031 0.00031 2.07590 A31 2.10988 -0.00006 0.00000 0.00028 0.00027 2.11016 A32 2.06433 0.00004 0.00000 0.00040 0.00040 2.06473 A33 2.10898 0.00002 0.00000 -0.00068 -0.00068 2.10830 A34 2.09076 0.00015 0.00000 0.00147 0.00147 2.09223 A35 2.10215 -0.00004 0.00000 -0.00086 -0.00086 2.10129 A36 2.09028 -0.00011 0.00000 -0.00061 -0.00061 2.08967 A37 2.11520 -0.00022 0.00000 -0.00153 -0.00153 2.11367 A38 2.08258 0.00010 0.00000 0.00060 0.00060 2.08317 A39 2.08540 0.00012 0.00000 0.00093 0.00093 2.08633 A40 2.11158 -0.00006 0.00000 -0.00023 -0.00023 2.11135 A41 2.07590 0.00008 0.00000 0.00133 0.00133 2.07723 A42 2.09553 -0.00001 0.00000 -0.00110 -0.00110 2.09443 A43 2.19431 -0.00038 0.00000 -0.00325 -0.00410 2.19021 A44 2.00126 0.00103 0.00000 0.00478 0.00393 2.00519 A45 2.08138 0.00051 0.00000 0.00645 0.00560 2.08698 D1 0.00491 -0.00005 0.00000 -0.00233 -0.00232 0.00259 D2 3.13921 0.00001 0.00000 -0.00168 -0.00168 3.13753 D3 -3.12702 -0.00017 0.00000 -0.00377 -0.00377 -3.13079 D4 0.00728 -0.00012 0.00000 -0.00313 -0.00313 0.00415 D5 -0.01920 0.00009 0.00000 0.00416 0.00416 -0.01504 D6 3.13862 0.00019 0.00000 0.00180 0.00179 3.14041 D7 3.11292 0.00022 0.00000 0.00559 0.00559 3.11851 D8 -0.01244 0.00031 0.00000 0.00323 0.00322 -0.00922 D9 3.11140 0.00038 0.00000 0.00448 0.00448 3.11587 D10 -0.01699 0.00003 0.00000 0.00032 0.00033 -0.01666 D11 -0.02057 0.00026 0.00000 0.00305 0.00305 -0.01753 D12 3.13423 -0.00010 0.00000 -0.00110 -0.00110 3.13313 D13 0.00797 -0.00002 0.00000 -0.00018 -0.00018 0.00779 D14 3.13937 0.00001 0.00000 0.00016 0.00016 3.13952 D15 -3.12614 -0.00007 0.00000 -0.00085 -0.00084 -3.12698 D16 0.00525 -0.00004 0.00000 -0.00051 -0.00051 0.00474 D17 -0.00598 0.00004 0.00000 0.00070 0.00070 -0.00528 D18 3.12577 -0.00000 0.00000 0.00151 0.00150 3.12727 D19 -3.13745 0.00000 0.00000 0.00037 0.00037 -3.13708 D20 -0.00570 -0.00004 0.00000 0.00118 0.00118 -0.00453 D21 -0.00928 0.00002 0.00000 0.00137 0.00136 -0.00792 D22 3.11036 -0.00008 0.00000 0.00148 0.00148 3.11184 D23 -3.14101 0.00006 0.00000 0.00056 0.00056 -3.14045 D24 -0.02137 -0.00004 0.00000 0.00067 0.00067 -0.02070 D25 0.02152 -0.00008 0.00000 -0.00372 -0.00372 0.01780 D26 -3.13702 -0.00018 0.00000 -0.00123 -0.00123 -3.13826 D27 -3.09790 0.00002 0.00000 -0.00388 -0.00388 -3.10179 D28 0.02674 -0.00008 0.00000 -0.00140 -0.00140 0.02534 D29 0.05950 -0.00086 0.00000 -0.00815 -0.00816 0.05135 D30 -3.13398 0.00075 0.00000 0.00211 0.00212 -3.13186 D31 -3.06483 -0.00076 0.00000 -0.01072 -0.01072 -3.07555 D32 0.02487 0.00085 0.00000 -0.00046 -0.00045 0.02443 D33 -0.07286 0.00083 0.00000 0.00694 0.00694 -0.06592 D34 3.10149 0.00070 0.00000 0.00634 0.00635 3.10784 D35 3.12185 -0.00086 0.00000 -0.00366 -0.00365 3.11820 D36 0.01302 -0.00099 0.00000 -0.00426 -0.00425 0.00877 D37 -2.30384 -0.00889 0.00000 0.00000 0.00000 -2.30384 D38 0.71625 0.00239 0.00000 0.07771 0.07774 0.79398 D39 0.78588 -0.00724 0.00000 0.01043 0.01042 0.79629 D40 -2.47722 0.00404 0.00000 0.08814 0.08815 -2.38907 D41 0.03964 -0.00031 0.00000 -0.00087 -0.00086 0.03878 D42 -3.10732 -0.00017 0.00000 -0.00059 -0.00059 -3.10791 D43 -3.13281 -0.00021 0.00000 -0.00038 -0.00038 -3.13318 D44 0.00342 -0.00007 0.00000 -0.00011 -0.00010 0.00332 D45 3.10657 0.00020 0.00000 0.00072 0.00071 3.10729 D46 -0.05512 0.00010 0.00000 0.00072 0.00072 -0.05440 D47 -0.00267 0.00007 0.00000 0.00017 0.00017 -0.00250 D48 3.11882 -0.00003 0.00000 0.00017 0.00017 3.11899 D49 0.00688 -0.00024 0.00000 -0.00423 -0.00422 0.00265 D50 3.13526 0.00011 0.00000 -0.00008 -0.00008 3.13518 D51 -3.12927 -0.00038 0.00000 -0.00449 -0.00449 -3.13376 D52 -0.00089 -0.00003 0.00000 -0.00034 -0.00034 -0.00123 D53 -0.00250 0.00003 0.00000 -0.00033 -0.00033 -0.00283 D54 3.13978 -0.00002 0.00000 -0.00065 -0.00065 3.13914 D55 3.13365 0.00017 0.00000 -0.00006 -0.00006 3.13359 D56 -0.00726 0.00012 0.00000 -0.00038 -0.00038 -0.00764 D57 0.00067 0.00001 0.00000 0.00069 0.00069 0.00136 D58 -3.14006 -0.00001 0.00000 0.00002 0.00002 -3.14003 D59 3.14156 0.00006 0.00000 0.00102 0.00102 -3.14061 D60 0.00084 0.00004 0.00000 0.00035 0.00035 0.00118 D61 0.00015 -0.00001 0.00000 -0.00063 -0.00063 -0.00048 D62 -3.13732 0.00003 0.00000 0.00019 0.00019 -3.13713 D63 3.14088 0.00001 0.00000 0.00004 0.00004 3.14092 D64 0.00341 0.00004 0.00000 0.00086 0.00086 0.00427 D65 0.00091 -0.00003 0.00000 0.00019 0.00019 0.00109 D66 -3.12036 0.00007 0.00000 0.00015 0.00015 -3.12021 D67 3.13837 -0.00007 0.00000 -0.00063 -0.00063 3.13774 D68 0.01710 0.00003 0.00000 -0.00067 -0.00067 0.01644 Item Value Threshold Converged? Maximum Force 0.003555 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.094375 0.001800 NO RMS Displacement 0.013601 0.001200 NO Predicted change in Energy=-2.770724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022985 0.018704 -0.000478 2 6 0 0.002507 0.083802 1.426952 3 6 0 1.186307 0.177281 2.108009 4 6 0 2.414090 0.220290 1.390366 5 6 0 2.432098 0.163176 0.019899 6 6 0 1.220267 0.048886 -0.734725 7 6 0 1.189808 -0.017413 -2.150554 8 6 0 -0.042096 -0.050116 -2.852862 9 6 0 -1.274904 -0.098087 -2.100201 10 6 0 -1.229024 -0.063994 -0.703095 11 1 0 -2.162604 -0.094469 -0.144626 12 6 0 -2.520590 -0.173258 -2.797472 13 6 0 -2.560156 -0.196967 -4.165171 14 6 0 -1.348541 -0.148089 -4.910465 15 6 0 -0.132170 -0.076580 -4.281267 16 1 0 0.777121 -0.020236 -4.865844 17 1 0 -1.389989 -0.163180 -5.996209 18 1 0 -3.511614 -0.252744 -4.686684 19 1 0 -3.436901 -0.210816 -2.213284 20 6 0 2.483265 0.002368 -2.889092 21 8 0 2.738616 0.706894 -3.848416 22 1 0 3.268401 -0.666270 -2.475195 23 1 0 3.383936 0.226533 -0.496220 24 1 0 3.349135 0.308030 1.936781 25 1 0 1.194566 0.228119 3.193089 26 1 0 -0.944658 0.063557 1.960578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429141 0.000000 3 C 2.435826 1.368926 0.000000 4 C 2.813258 2.415719 1.422783 0.000000 5 C 2.459415 2.808739 2.431542 1.371775 0.000000 6 C 1.444197 2.481332 2.845835 2.443482 1.432151 7 C 2.468805 3.770740 4.263012 3.754128 2.507342 8 C 2.853278 4.282141 5.115752 4.910290 3.797353 9 C 2.447402 3.755751 4.882870 5.088624 4.278429 10 C 1.398227 2.464876 3.714074 4.211375 3.738736 11 H 2.147454 2.681295 4.045172 4.837500 4.604861 12 C 3.754737 4.927256 6.158547 6.484129 5.707879 13 C 4.881436 6.157752 7.316340 7.468683 6.524348 14 C 5.088506 6.483977 7.469290 7.348031 6.220821 15 C 4.283241 5.712060 6.528834 6.224066 5.013281 16 H 4.930869 6.341146 6.988638 6.471296 5.161693 17 H 6.152281 7.556676 8.510673 8.317424 7.135013 18 H 5.848482 7.059664 8.271834 8.501074 7.592933 19 H 4.074802 5.016736 6.340208 6.885219 6.290638 20 C 3.824350 4.978859 5.165628 4.285562 2.913882 21 O 4.786092 5.975287 6.178119 5.271332 3.918347 22 H 4.174522 5.143483 5.104160 4.056895 2.759144 23 H 3.449068 3.892689 3.407933 2.121284 1.084614 24 H 3.899727 3.392657 2.173531 1.086543 2.129876 25 H 3.424201 2.135667 1.086302 2.176490 3.406587 26 H 2.167310 1.087330 2.139084 3.410409 3.895978 6 7 8 9 10 6 C 0.000000 7 C 1.417707 0.000000 8 C 2.467765 1.418413 0.000000 9 C 2.848158 2.466547 1.445204 0.000000 10 C 2.452095 2.819230 2.455705 1.398274 0.000000 11 H 3.436944 3.907474 3.439922 2.147626 1.088296 12 C 4.277649 3.769595 2.482169 1.429535 2.463025 13 C 5.110773 4.260652 2.843299 2.434287 3.711545 14 C 4.906565 3.751987 2.439289 2.811674 4.209907 15 C 3.797735 2.508200 1.431487 2.462388 3.742534 16 H 4.155394 2.746474 2.173501 3.444656 4.621148 17 H 5.877212 4.633105 3.422021 3.898251 5.296489 18 H 6.172492 5.347028 3.929569 3.422964 4.595087 19 H 4.893138 4.631175 3.458263 2.167885 2.678983 20 C 2.497724 1.489584 2.526167 3.841391 4.308605 21 O 3.526107 2.409598 3.049025 4.451135 5.121473 22 H 2.781283 2.201580 3.388461 4.594026 4.871335 23 H 2.184012 2.758719 4.167493 4.937908 4.626728 24 H 3.425810 4.634102 5.879574 6.151738 5.297819 25 H 3.931985 5.349283 6.177399 5.850095 4.597757 26 H 3.457134 4.632916 4.898647 4.077391 2.681845 11 12 13 14 15 11 H 0.000000 12 C 2.678050 0.000000 13 C 4.041453 1.368477 0.000000 14 C 4.835162 2.416417 1.423328 0.000000 15 C 4.608122 2.813458 2.433739 1.371336 0.000000 16 H 5.562139 3.895700 3.414615 2.129971 1.082458 17 H 5.902768 3.392680 2.173276 1.086639 2.128528 18 H 4.740799 2.134847 1.086443 2.177134 3.408231 19 H 2.432430 1.087342 2.139799 3.411740 3.900746 20 C 5.396812 5.007775 5.206171 4.334896 2.963931 21 O 6.195338 5.434924 5.384634 4.308573 3.007092 22 H 5.937535 5.818877 6.086735 5.245494 3.895319 23 H 5.566936 6.349726 6.998056 6.482457 5.175081 24 H 5.905381 7.556351 8.509322 8.316308 7.136632 25 H 4.744997 7.060475 8.271797 8.501559 7.597306 26 H 2.437263 5.017837 6.340545 6.886157 6.296063 16 17 18 19 20 16 H 0.000000 17 H 2.448372 0.000000 18 H 4.298768 2.494828 0.000000 19 H 4.983009 4.301469 2.474884 0.000000 20 C 2.611319 4.968267 6.263784 5.962427 0.000000 21 O 2.326228 4.734493 6.378791 6.453903 1.217318 22 H 3.512696 5.860992 7.143548 6.725854 1.111227 23 H 5.094114 7.293293 8.083212 7.047227 2.566573 24 H 7.280021 9.252764 9.552729 7.971356 4.912454 25 H 8.073558 9.553859 9.190766 7.132463 6.221305 26 H 7.040709 7.972464 7.132700 4.869054 5.939167 21 22 23 24 25 21 O 0.000000 22 H 2.012955 0.000000 23 H 3.447377 2.174118 0.000000 24 H 5.830980 4.518994 2.434613 0.000000 25 H 7.224687 6.101652 4.290028 2.495368 0.000000 26 H 6.908314 6.161055 4.979874 4.300812 2.474357 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704460 0.4440287 0.3066503 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1304439273 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001223 0.002520 0.003688 Rot= 0.999999 -0.000446 0.000159 -0.001065 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.842267318 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050857 0.000050415 -0.000078721 2 6 0.000060315 0.000027509 0.000125355 3 6 -0.000196875 0.000075472 0.000037089 4 6 0.000141909 -0.000085794 -0.000241438 5 6 0.000108202 -0.000004596 0.000278086 6 6 -0.000086848 -0.004381443 0.000108697 7 6 -0.000965928 0.004493610 -0.001808428 8 6 -0.000079220 -0.000160865 0.000037134 9 6 0.000182346 0.000060579 -0.000096598 10 6 -0.000045027 -0.000018774 0.000092236 11 1 -0.000006881 -0.000007830 -0.000006365 12 6 -0.000081587 0.000024549 -0.000130384 13 6 -0.000119814 -0.000093404 0.000146871 14 6 0.000149936 0.000088668 0.000022692 15 6 -0.000117705 -0.000053455 -0.000191708 16 1 -0.000059154 -0.000016428 0.000033697 17 1 -0.000027372 0.000015034 0.000006253 18 1 0.000007918 -0.000007236 -0.000010818 19 1 0.000007758 0.000022296 0.000016926 20 6 0.002924550 0.003991895 0.005200884 21 8 -0.001805470 -0.003902227 -0.003404309 22 1 -0.000050119 -0.000088191 -0.000066028 23 1 0.000007091 0.000006467 -0.000030794 24 1 0.000007945 0.000007914 0.000013400 25 1 0.000028412 -0.000007203 -0.000018883 26 1 -0.000035239 -0.000036960 -0.000034848 ------------------------------------------------------------------- Cartesian Forces: Max 0.005200884 RMS 0.001269718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005895236 RMS 0.000657966 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-04 DEPred=-2.77D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.6864D+00 3.6332D-01 Trust test= 1.01D+00 RLast= 1.21D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00945 0.01369 0.01524 0.01655 0.01770 Eigenvalues --- 0.01862 0.01913 0.01959 0.02038 0.02070 Eigenvalues --- 0.02105 0.02151 0.02162 0.02181 0.02214 Eigenvalues --- 0.02272 0.02366 0.02452 0.02508 0.02594 Eigenvalues --- 0.02785 0.04907 0.13863 0.13945 0.14549 Eigenvalues --- 0.14743 0.15382 0.15757 0.15851 0.15981 Eigenvalues --- 0.15999 0.16173 0.18717 0.20572 0.21179 Eigenvalues --- 0.21310 0.22165 0.22172 0.23029 0.24115 Eigenvalues --- 0.24636 0.24988 0.28980 0.30323 0.32511 Eigenvalues --- 0.32838 0.34571 0.35011 0.35131 0.35142 Eigenvalues --- 0.35184 0.35193 0.35234 0.35282 0.35736 Eigenvalues --- 0.36091 0.37570 0.38208 0.39177 0.39753 Eigenvalues --- 0.40659 0.41506 0.44165 0.45946 0.48464 Eigenvalues --- 0.48658 0.49369 0.50027 0.52152 0.69484 Eigenvalues --- 0.843671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.27056236D-06 EMin= 9.44739281D-03 Quartic linear search produced a step of 0.03029. Iteration 1 RMS(Cart)= 0.00141788 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70069 0.00005 -0.00001 0.00025 0.00024 2.70093 R2 2.72914 -0.00006 0.00000 -0.00026 -0.00026 2.72888 R3 2.64227 -0.00005 0.00002 -0.00014 -0.00012 2.64215 R4 2.58690 -0.00005 0.00002 -0.00020 -0.00019 2.58671 R5 2.05476 0.00001 -0.00000 0.00003 0.00003 2.05479 R6 2.68867 0.00015 0.00000 0.00046 0.00046 2.68913 R7 2.05281 -0.00002 0.00000 -0.00005 -0.00005 2.05277 R8 2.59228 -0.00017 0.00000 -0.00043 -0.00043 2.59185 R9 2.05327 0.00001 -0.00000 0.00004 0.00004 2.05330 R10 2.70637 0.00015 -0.00003 0.00052 0.00050 2.70687 R11 2.04962 0.00002 0.00002 0.00003 0.00005 2.04967 R12 2.67908 -0.00000 -0.00011 0.00001 -0.00010 2.67898 R13 2.68041 0.00025 -0.00012 0.00050 0.00037 2.68079 R14 2.81491 0.00007 0.00014 0.00003 0.00017 2.81507 R15 2.73104 -0.00001 0.00001 -0.00019 -0.00019 2.73085 R16 2.70512 0.00015 -0.00000 0.00035 0.00034 2.70546 R17 2.64236 0.00004 0.00001 0.00014 0.00015 2.64250 R18 2.70143 0.00007 -0.00000 0.00021 0.00021 2.70164 R19 2.05658 0.00000 -0.00000 -0.00000 -0.00001 2.05658 R20 2.58605 -0.00014 0.00001 -0.00026 -0.00025 2.58580 R21 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R22 2.68970 0.00007 0.00001 0.00023 0.00024 2.68994 R23 2.05308 -0.00000 0.00000 -0.00002 -0.00001 2.05307 R24 2.59145 -0.00004 -0.00002 -0.00016 -0.00018 2.59127 R25 2.05345 -0.00001 -0.00000 -0.00001 -0.00001 2.05344 R26 2.04555 -0.00007 0.00003 -0.00013 -0.00010 2.04545 R27 2.30040 0.00005 -0.00007 0.00005 -0.00002 2.30038 R28 2.09991 -0.00001 0.00005 -0.00004 0.00001 2.09992 A1 2.08460 0.00002 -0.00008 0.00017 0.00009 2.08470 A2 2.11763 -0.00002 0.00008 -0.00011 -0.00003 2.11760 A3 2.08093 -0.00001 -0.00000 -0.00006 -0.00006 2.08086 A4 2.11233 -0.00002 0.00000 -0.00006 -0.00006 2.11227 A5 2.06439 -0.00004 0.00002 -0.00038 -0.00036 2.06403 A6 2.10644 0.00006 -0.00003 0.00045 0.00042 2.10687 A7 2.09136 0.00001 0.00005 -0.00001 0.00004 2.09139 A8 2.10218 0.00003 -0.00003 0.00026 0.00023 2.10240 A9 2.08961 -0.00003 -0.00001 -0.00024 -0.00025 2.08936 A10 2.11062 -0.00001 -0.00003 -0.00000 -0.00004 2.11058 A11 2.08450 -0.00000 0.00001 -0.00013 -0.00012 2.08438 A12 2.08803 0.00001 0.00002 0.00013 0.00015 2.08818 A13 2.11604 0.00002 -0.00003 0.00008 0.00005 2.11609 A14 2.07658 0.00001 0.00007 0.00018 0.00025 2.07683 A15 2.09036 -0.00003 -0.00004 -0.00026 -0.00029 2.09007 A16 2.05128 -0.00002 0.00010 -0.00017 -0.00007 2.05121 A17 2.08090 0.00009 -0.00003 0.00043 0.00040 2.08129 A18 2.15092 -0.00007 -0.00007 -0.00026 -0.00033 2.15059 A19 2.11089 -0.00003 0.00009 -0.00028 -0.00019 2.11070 A20 2.06675 -0.00010 0.00001 0.00022 0.00023 2.06698 A21 2.10479 0.00019 -0.00008 0.00009 0.00000 2.10479 A22 2.07575 -0.00009 -0.00001 -0.00012 -0.00013 2.07562 A23 2.15214 0.00022 -0.00006 0.00054 0.00047 2.15261 A24 2.05487 -0.00013 0.00007 -0.00039 -0.00032 2.05455 A25 2.08468 0.00008 -0.00002 0.00032 0.00029 2.08498 A26 2.08409 0.00008 -0.00007 0.00031 0.00024 2.08433 A27 2.11440 -0.00016 0.00009 -0.00062 -0.00053 2.11387 A28 2.13156 -0.00000 -0.00001 -0.00016 -0.00017 2.13139 A29 2.07569 0.00001 0.00000 0.00019 0.00019 2.07588 A30 2.07590 -0.00001 0.00001 -0.00003 -0.00002 2.07588 A31 2.11016 0.00002 0.00001 0.00004 0.00005 2.11021 A32 2.06473 -0.00003 0.00001 -0.00023 -0.00022 2.06450 A33 2.10830 0.00001 -0.00002 0.00019 0.00017 2.10847 A34 2.09223 -0.00004 0.00004 -0.00024 -0.00020 2.09203 A35 2.10129 0.00003 -0.00003 0.00026 0.00023 2.10152 A36 2.08967 0.00001 -0.00002 -0.00002 -0.00004 2.08963 A37 2.11367 0.00005 -0.00005 0.00018 0.00014 2.11381 A38 2.08317 -0.00005 0.00002 -0.00025 -0.00023 2.08294 A39 2.08633 0.00000 0.00003 0.00007 0.00010 2.08643 A40 2.11135 0.00002 -0.00001 0.00010 0.00010 2.11145 A41 2.07723 -0.00001 0.00004 -0.00009 -0.00005 2.07718 A42 2.09443 -0.00002 -0.00003 -0.00002 -0.00005 2.09438 A43 2.19021 0.00015 -0.00012 0.00001 -0.00015 2.19006 A44 2.00519 0.00001 0.00012 -0.00009 0.00000 2.00519 A45 2.08698 0.00003 0.00017 0.00010 0.00024 2.08722 D1 0.00259 -0.00004 -0.00007 -0.00006 -0.00013 0.00246 D2 3.13753 0.00002 -0.00005 0.00063 0.00057 3.13810 D3 -3.13079 -0.00014 -0.00011 -0.00045 -0.00056 -3.13135 D4 0.00415 -0.00008 -0.00009 0.00023 0.00014 0.00429 D5 -0.01504 0.00007 0.00013 0.00052 0.00064 -0.01440 D6 3.14041 0.00017 0.00005 0.00090 0.00095 3.14136 D7 3.11851 0.00017 0.00017 0.00090 0.00107 3.11958 D8 -0.00922 0.00027 0.00010 0.00128 0.00138 -0.00784 D9 3.11587 0.00029 0.00014 0.00045 0.00058 3.11646 D10 -0.01666 0.00005 0.00001 0.00041 0.00042 -0.01624 D11 -0.01753 0.00019 0.00009 0.00006 0.00015 -0.01738 D12 3.13313 -0.00006 -0.00003 0.00002 -0.00001 3.13311 D13 0.00779 -0.00003 -0.00001 -0.00084 -0.00085 0.00695 D14 3.13952 0.00002 0.00000 0.00040 0.00041 3.13993 D15 -3.12698 -0.00009 -0.00003 -0.00154 -0.00156 -3.12855 D16 0.00474 -0.00004 -0.00002 -0.00030 -0.00031 0.00443 D17 -0.00528 0.00006 0.00002 0.00130 0.00133 -0.00396 D18 3.12727 0.00002 0.00005 0.00050 0.00055 3.12782 D19 -3.13708 0.00001 0.00001 0.00007 0.00008 -3.13700 D20 -0.00453 -0.00003 0.00004 -0.00073 -0.00070 -0.00522 D21 -0.00792 -0.00002 0.00004 -0.00084 -0.00079 -0.00871 D22 3.11184 -0.00007 0.00004 -0.00062 -0.00057 3.11126 D23 -3.14045 0.00002 0.00002 -0.00003 -0.00002 -3.14047 D24 -0.02070 -0.00003 0.00002 0.00018 0.00021 -0.02049 D25 0.01780 -0.00004 -0.00011 -0.00007 -0.00018 0.01761 D26 -3.13826 -0.00014 -0.00004 -0.00046 -0.00050 -3.13875 D27 -3.10179 0.00000 -0.00012 -0.00030 -0.00041 -3.10220 D28 0.02534 -0.00009 -0.00004 -0.00068 -0.00073 0.02462 D29 0.05135 -0.00074 -0.00025 -0.00261 -0.00285 0.04849 D30 -3.13186 0.00080 0.00006 -0.00178 -0.00171 -3.13357 D31 -3.07555 -0.00064 -0.00032 -0.00221 -0.00253 -3.07808 D32 0.02443 0.00089 -0.00001 -0.00138 -0.00139 0.02304 D33 -0.06592 0.00074 0.00021 0.00256 0.00277 -0.06315 D34 3.10784 0.00063 0.00019 0.00163 0.00182 3.10966 D35 3.11820 -0.00082 -0.00011 0.00171 0.00160 3.11980 D36 0.00877 -0.00093 -0.00013 0.00078 0.00065 0.00942 D37 -2.30384 -0.00590 0.00000 0.00000 0.00000 -2.30384 D38 0.79398 -0.00065 0.00235 0.00037 0.00273 0.79671 D39 0.79629 -0.00438 0.00032 0.00082 0.00113 0.79743 D40 -2.38907 0.00087 0.00267 0.00119 0.00386 -2.38521 D41 0.03878 -0.00027 -0.00003 -0.00117 -0.00120 0.03758 D42 -3.10791 -0.00017 -0.00002 -0.00081 -0.00082 -3.10873 D43 -3.13318 -0.00016 -0.00001 -0.00027 -0.00028 -3.13347 D44 0.00332 -0.00006 -0.00000 0.00009 0.00009 0.00341 D45 3.10729 0.00016 0.00002 0.00100 0.00102 3.10831 D46 -0.05440 0.00010 0.00002 0.00063 0.00065 -0.05375 D47 -0.00250 0.00004 0.00001 0.00007 0.00008 -0.00243 D48 3.11899 -0.00001 0.00001 -0.00030 -0.00030 3.11870 D49 0.00265 -0.00019 -0.00013 -0.00011 -0.00024 0.00241 D50 3.13518 0.00006 -0.00000 -0.00008 -0.00008 3.13511 D51 -3.13376 -0.00030 -0.00014 -0.00049 -0.00062 -3.13438 D52 -0.00123 -0.00005 -0.00001 -0.00045 -0.00046 -0.00169 D53 -0.00283 0.00004 -0.00001 0.00040 0.00039 -0.00244 D54 3.13914 -0.00000 -0.00002 0.00022 0.00020 3.13934 D55 3.13359 0.00015 -0.00000 0.00077 0.00077 3.13436 D56 -0.00764 0.00010 -0.00001 0.00060 0.00059 -0.00705 D57 0.00136 -0.00002 0.00002 -0.00103 -0.00101 0.00035 D58 -3.14003 -0.00002 0.00000 -0.00017 -0.00017 -3.14020 D59 -3.14061 0.00003 0.00003 -0.00085 -0.00082 -3.14143 D60 0.00118 0.00003 0.00001 0.00001 0.00002 0.00121 D61 -0.00048 0.00000 -0.00002 0.00120 0.00118 0.00071 D62 -3.13713 0.00001 0.00001 0.00068 0.00069 -3.13644 D63 3.14092 0.00001 0.00000 0.00034 0.00034 3.14126 D64 0.00427 0.00002 0.00003 -0.00017 -0.00015 0.00412 D65 0.00109 -0.00002 0.00001 -0.00071 -0.00070 0.00039 D66 -3.12021 0.00004 0.00000 -0.00033 -0.00033 -3.12054 D67 3.13774 -0.00003 -0.00002 -0.00019 -0.00021 3.13752 D68 0.01644 0.00003 -0.00002 0.00018 0.00016 0.01660 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007600 0.001800 NO RMS Displacement 0.001418 0.001200 NO Predicted change in Energy=-1.359459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023058 0.019727 -0.000528 2 6 0 0.002270 0.084775 1.427036 3 6 0 1.185993 0.177338 2.108153 4 6 0 2.414167 0.218402 1.390582 5 6 0 2.432214 0.161857 0.020320 6 6 0 1.220135 0.049140 -0.734640 7 6 0 1.190213 -0.015904 -2.150484 8 6 0 -0.041731 -0.050114 -2.853050 9 6 0 -1.274468 -0.097424 -2.100420 10 6 0 -1.228989 -0.062710 -0.703238 11 1 0 -2.162754 -0.092634 -0.145053 12 6 0 -2.520411 -0.173084 -2.797405 13 6 0 -2.560325 -0.198337 -4.164935 14 6 0 -1.348693 -0.149348 -4.910436 15 6 0 -0.132260 -0.077607 -4.281590 16 1 0 0.776825 -0.021505 -4.866417 17 1 0 -1.390492 -0.165023 -5.996153 18 1 0 -3.511791 -0.254623 -4.686362 19 1 0 -3.436477 -0.209919 -2.212778 20 6 0 2.483824 0.005318 -2.888892 21 8 0 2.738699 0.710915 -3.847542 22 1 0 3.268429 -0.665251 -2.477113 23 1 0 3.384071 0.224202 -0.495944 24 1 0 3.349196 0.304915 1.937258 25 1 0 1.194461 0.227778 3.193226 26 1 0 -0.945163 0.064535 1.960220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429270 0.000000 3 C 2.435813 1.368828 0.000000 4 C 2.813313 2.415871 1.423027 0.000000 5 C 2.459471 2.808812 2.431533 1.371547 0.000000 6 C 1.444062 2.481393 2.845887 2.443549 1.432413 7 C 2.468928 3.770941 4.263021 3.753946 2.507300 8 C 2.853438 4.282438 5.115915 4.910393 3.797578 9 C 2.447303 3.755822 4.882770 5.088504 4.278347 10 C 1.398165 2.464917 3.713984 4.211377 3.738767 11 H 2.147513 2.681468 4.045236 4.837678 4.604981 12 C 3.754526 4.927100 6.158305 6.484023 5.707912 13 C 4.881348 6.157694 7.316261 7.468803 6.524688 14 C 5.088525 6.484094 7.469401 7.348278 6.221292 15 C 4.283560 5.712520 6.529289 6.224585 5.014011 16 H 4.931367 6.341828 6.989391 6.472131 5.162764 17 H 6.152359 7.556846 8.510891 8.317831 7.135677 18 H 5.848381 7.059565 8.271711 8.501176 7.593254 19 H 4.074091 5.015982 6.339373 6.884599 6.290190 20 C 3.824567 4.979123 5.165696 4.285343 2.913878 21 O 4.785870 5.975054 6.177855 5.271227 3.918641 22 H 4.175710 5.145164 5.105992 4.058284 2.760531 23 H 3.449025 3.892797 3.408088 2.121256 1.084641 24 H 3.899801 3.392742 2.173690 1.086562 2.129782 25 H 3.424282 2.135696 1.086278 2.176533 3.406422 26 H 2.167215 1.087347 2.139260 3.410756 3.896070 6 7 8 9 10 6 C 0.000000 7 C 1.417653 0.000000 8 C 2.467756 1.418611 0.000000 9 C 2.847785 2.466537 1.445106 0.000000 10 C 2.451878 2.819442 2.455898 1.398353 0.000000 11 H 3.436808 3.907689 3.440028 2.147681 1.088294 12 C 4.277390 3.769873 2.482352 1.429646 2.462821 13 C 5.110777 4.261201 2.843647 2.434304 3.711361 14 C 4.906684 3.752491 2.439433 2.811477 4.209793 15 C 3.798143 2.508856 1.431670 2.462222 3.742679 16 H 4.156091 2.747219 2.173591 3.444460 4.621369 17 H 5.877479 4.633730 3.422201 3.898047 5.296367 18 H 6.172479 5.347571 3.929907 3.423073 4.594921 19 H 4.892447 4.631176 3.458292 2.167848 2.678318 20 C 2.497926 1.489673 2.526418 3.841484 4.308909 21 O 3.526207 2.409580 3.049421 4.450995 5.121298 22 H 2.782458 2.201663 3.387755 4.593717 4.872008 23 H 2.184089 2.758291 4.167412 4.937588 4.626620 24 H 3.425983 4.633979 5.879752 6.151665 5.297843 25 H 3.932010 5.349265 6.177609 5.850132 4.597817 26 H 3.457025 4.632946 4.898664 4.077189 2.681559 11 12 13 14 15 11 H 0.000000 12 C 2.677566 0.000000 13 C 4.040877 1.368346 0.000000 14 C 4.834748 2.416276 1.423455 0.000000 15 C 4.608044 2.813394 2.433862 1.371242 0.000000 16 H 5.562145 3.895581 3.414662 2.129814 1.082407 17 H 5.902287 3.392458 2.173241 1.086634 2.128501 18 H 4.740213 2.134864 1.086435 2.177220 3.408285 19 H 2.431381 1.087346 2.139788 3.411725 3.900685 20 C 5.397123 5.008249 5.207034 4.335752 2.964857 21 O 6.195027 5.435299 5.385827 4.310055 3.008749 22 H 5.938362 5.818546 6.086142 5.244525 3.894374 23 H 5.566937 6.349604 6.998277 6.482773 5.175596 24 H 5.905562 7.556308 8.509551 8.316696 7.137291 25 H 4.745278 7.060355 8.271791 8.501718 7.597784 26 H 2.437090 5.017257 6.339983 6.885819 6.296127 16 17 18 19 20 16 H 0.000000 17 H 2.448299 0.000000 18 H 4.298720 2.494692 0.000000 19 H 4.982892 4.301394 2.475133 0.000000 20 C 2.612502 4.969347 6.264652 5.962669 0.000000 21 O 2.328840 4.736457 6.380009 6.453928 1.217307 22 H 3.511592 5.859985 7.142884 6.725546 1.111230 23 H 5.095011 7.293851 8.083427 7.046692 2.566040 24 H 7.281046 9.253351 9.552935 7.970772 4.912265 25 H 8.074305 9.554107 9.190725 7.131763 6.221263 26 H 7.040995 7.972132 7.132075 4.867843 5.939305 21 22 23 24 25 21 O 0.000000 22 H 2.013088 0.000000 23 H 3.447696 2.174748 0.000000 24 H 5.831076 4.520444 2.434789 0.000000 25 H 7.224299 6.103408 4.290032 2.495253 0.000000 26 H 6.907875 6.162537 4.980010 4.301142 2.474862 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9702934 0.4440026 0.3066377 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0993920801 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000023 -0.000014 0.000131 Rot= 1.000000 -0.000081 0.000016 -0.000150 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.842268816 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007282 -0.000008791 -0.000008260 2 6 0.000023124 0.000003761 0.000026869 3 6 -0.000048893 -0.000019405 0.000010159 4 6 0.000030397 0.000015368 -0.000044373 5 6 0.000014840 -0.000005642 0.000042270 6 6 0.000137099 -0.004262717 0.000155224 7 6 -0.001113490 0.004390174 -0.001844888 8 6 -0.000021381 -0.000026636 -0.000005079 9 6 0.000049426 0.000002902 -0.000021984 10 6 -0.000011537 0.000011533 0.000015031 11 1 -0.000001358 -0.000002987 -0.000003087 12 6 -0.000025930 -0.000007891 -0.000024364 13 6 -0.000028227 0.000005367 0.000034026 14 6 0.000021221 -0.000006648 0.000008692 15 6 -0.000018889 0.000020088 -0.000016461 16 1 -0.000009266 -0.000010952 0.000006737 17 1 -0.000007274 0.000007846 0.000000700 18 1 0.000003462 -0.000007104 -0.000006615 19 1 0.000004198 0.000001911 0.000004813 20 6 0.002782324 0.003751084 0.005005532 21 8 -0.001798812 -0.003850385 -0.003310569 22 1 0.000005801 -0.000000978 -0.000012216 23 1 0.000005063 -0.000002779 -0.000006329 24 1 -0.000001588 -0.000004610 0.000004736 25 1 0.000008313 0.000006728 -0.000002875 26 1 -0.000005907 0.000000762 -0.000007689 ------------------------------------------------------------------- Cartesian Forces: Max 0.005005532 RMS 0.001230172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005791469 RMS 0.000644078 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.50D-06 DEPred=-1.36D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-03 DXNew= 1.6864D+00 2.7507D-02 Trust test= 1.10D+00 RLast= 9.17D-03 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00949 0.01363 0.01520 0.01654 0.01772 Eigenvalues --- 0.01852 0.01920 0.01963 0.02058 0.02068 Eigenvalues --- 0.02107 0.02151 0.02173 0.02185 0.02214 Eigenvalues --- 0.02295 0.02377 0.02449 0.02509 0.02592 Eigenvalues --- 0.02787 0.04900 0.13730 0.13952 0.14549 Eigenvalues --- 0.14652 0.15224 0.15767 0.15846 0.15974 Eigenvalues --- 0.15999 0.16184 0.18741 0.20541 0.20919 Eigenvalues --- 0.21286 0.22168 0.22187 0.23003 0.24068 Eigenvalues --- 0.24629 0.24841 0.28991 0.30325 0.31862 Eigenvalues --- 0.32803 0.34335 0.35008 0.35129 0.35142 Eigenvalues --- 0.35184 0.35194 0.35233 0.35280 0.35731 Eigenvalues --- 0.36083 0.37458 0.38309 0.39175 0.39729 Eigenvalues --- 0.40656 0.41404 0.44160 0.45949 0.48418 Eigenvalues --- 0.48610 0.49369 0.49978 0.51731 0.66768 Eigenvalues --- 0.843831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.67503456D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04987 -0.04987 Iteration 1 RMS(Cart)= 0.00017969 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70093 0.00001 0.00001 0.00005 0.00006 2.70099 R2 2.72888 -0.00001 -0.00001 -0.00004 -0.00005 2.72883 R3 2.64215 -0.00001 -0.00001 -0.00002 -0.00003 2.64212 R4 2.58671 -0.00002 -0.00001 -0.00006 -0.00007 2.58664 R5 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R6 2.68913 0.00003 0.00002 0.00009 0.00011 2.68925 R7 2.05277 -0.00000 -0.00000 -0.00001 -0.00001 2.05276 R8 2.59185 -0.00002 -0.00002 -0.00006 -0.00008 2.59177 R9 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 R10 2.70687 0.00002 0.00002 0.00009 0.00012 2.70699 R11 2.04967 0.00001 0.00000 0.00001 0.00001 2.04969 R12 2.67898 -0.00002 -0.00001 -0.00002 -0.00002 2.67895 R13 2.68079 0.00005 0.00002 0.00005 0.00007 2.68086 R14 2.81507 0.00002 0.00001 0.00002 0.00003 2.81511 R15 2.73085 -0.00000 -0.00001 -0.00006 -0.00007 2.73079 R16 2.70546 0.00001 0.00002 0.00000 0.00002 2.70548 R17 2.64250 0.00001 0.00001 0.00002 0.00002 2.64253 R18 2.70164 0.00002 0.00001 0.00006 0.00007 2.70170 R19 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05657 R20 2.58580 -0.00003 -0.00001 -0.00006 -0.00007 2.58573 R21 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R22 2.68994 0.00001 0.00001 0.00005 0.00006 2.69000 R23 2.05307 0.00000 -0.00000 -0.00000 -0.00000 2.05306 R24 2.59127 0.00000 -0.00001 -0.00001 -0.00002 2.59125 R25 2.05344 -0.00000 -0.00000 0.00000 0.00000 2.05344 R26 2.04545 -0.00001 -0.00000 -0.00000 -0.00001 2.04545 R27 2.30038 -0.00000 -0.00000 0.00000 0.00000 2.30038 R28 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A1 2.08470 0.00000 0.00000 0.00004 0.00005 2.08474 A2 2.11760 0.00001 -0.00000 -0.00002 -0.00002 2.11759 A3 2.08086 -0.00001 -0.00000 -0.00003 -0.00003 2.08083 A4 2.11227 -0.00000 -0.00000 -0.00000 -0.00000 2.11227 A5 2.06403 -0.00001 -0.00002 -0.00008 -0.00010 2.06394 A6 2.10687 0.00001 0.00002 0.00008 0.00010 2.10697 A7 2.09139 -0.00000 0.00000 -0.00002 -0.00002 2.09138 A8 2.10240 0.00001 0.00001 0.00008 0.00009 2.10249 A9 2.08936 -0.00001 -0.00001 -0.00006 -0.00007 2.08928 A10 2.11058 -0.00000 -0.00000 0.00001 0.00001 2.11059 A11 2.08438 -0.00001 -0.00001 -0.00005 -0.00006 2.08432 A12 2.08818 0.00001 0.00001 0.00005 0.00005 2.08824 A13 2.11609 0.00000 0.00000 0.00002 0.00002 2.11611 A14 2.07683 0.00000 0.00001 0.00001 0.00002 2.07685 A15 2.09007 -0.00000 -0.00001 -0.00002 -0.00004 2.09003 A16 2.05121 -0.00000 -0.00000 -0.00005 -0.00005 2.05116 A17 2.08129 0.00002 0.00002 0.00008 0.00010 2.08140 A18 2.15059 -0.00001 -0.00002 -0.00004 -0.00005 2.15054 A19 2.11070 0.00003 -0.00001 -0.00006 -0.00007 2.11063 A20 2.06698 -0.00006 0.00001 -0.00012 -0.00010 2.06687 A21 2.10479 0.00009 0.00000 0.00018 0.00018 2.10497 A22 2.07562 -0.00003 -0.00001 -0.00002 -0.00003 2.07559 A23 2.15261 0.00007 0.00002 0.00007 0.00010 2.15271 A24 2.05455 -0.00003 -0.00002 -0.00005 -0.00006 2.05449 A25 2.08498 0.00002 0.00001 0.00007 0.00008 2.08506 A26 2.08433 0.00002 0.00001 0.00007 0.00008 2.08441 A27 2.11387 -0.00005 -0.00003 -0.00014 -0.00017 2.11371 A28 2.13139 0.00001 -0.00001 -0.00004 -0.00005 2.13134 A29 2.07588 0.00000 0.00001 0.00005 0.00006 2.07595 A30 2.07588 -0.00001 -0.00000 -0.00001 -0.00001 2.07587 A31 2.11021 -0.00000 0.00000 -0.00002 -0.00002 2.11019 A32 2.06450 -0.00001 -0.00001 -0.00005 -0.00006 2.06444 A33 2.10847 0.00001 0.00001 0.00007 0.00008 2.10855 A34 2.09203 -0.00001 -0.00001 -0.00005 -0.00006 2.09197 A35 2.10152 0.00001 0.00001 0.00009 0.00010 2.10163 A36 2.08963 -0.00000 -0.00000 -0.00005 -0.00005 2.08959 A37 2.11381 0.00001 0.00001 0.00005 0.00006 2.11387 A38 2.08294 -0.00001 -0.00001 -0.00008 -0.00009 2.08285 A39 2.08643 -0.00000 0.00001 0.00002 0.00003 2.08646 A40 2.11145 0.00000 0.00000 -0.00001 -0.00001 2.11144 A41 2.07718 -0.00000 -0.00000 -0.00005 -0.00006 2.07712 A42 2.09438 -0.00000 -0.00000 0.00007 0.00007 2.09445 A43 2.19006 0.00010 -0.00001 0.00008 0.00008 2.19014 A44 2.00519 0.00005 0.00000 0.00003 0.00003 2.00522 A45 2.08722 0.00003 0.00001 -0.00011 -0.00010 2.08712 D1 0.00246 -0.00004 -0.00001 -0.00010 -0.00010 0.00236 D2 3.13810 0.00000 0.00003 -0.00012 -0.00009 3.13801 D3 -3.13135 -0.00014 -0.00003 -0.00004 -0.00007 -3.13142 D4 0.00429 -0.00009 0.00001 -0.00007 -0.00006 0.00423 D5 -0.01440 0.00006 0.00003 0.00011 0.00014 -0.01426 D6 3.14136 0.00015 0.00005 -0.00003 0.00002 3.14138 D7 3.11958 0.00016 0.00005 0.00006 0.00011 3.11969 D8 -0.00784 0.00024 0.00007 -0.00008 -0.00002 -0.00786 D9 3.11646 0.00029 0.00003 0.00007 0.00010 3.11656 D10 -0.01624 0.00005 0.00002 -0.00009 -0.00007 -0.01631 D11 -0.01738 0.00019 0.00001 0.00013 0.00013 -0.01724 D12 3.13311 -0.00005 -0.00000 -0.00004 -0.00004 3.13308 D13 0.00695 -0.00001 -0.00004 0.00011 0.00007 0.00702 D14 3.13993 0.00001 0.00002 -0.00012 -0.00010 3.13983 D15 -3.12855 -0.00005 -0.00008 0.00014 0.00006 -3.12849 D16 0.00443 -0.00003 -0.00002 -0.00009 -0.00011 0.00433 D17 -0.00396 0.00003 0.00007 -0.00015 -0.00008 -0.00404 D18 3.12782 0.00001 0.00003 0.00006 0.00009 3.12791 D19 -3.13700 0.00001 0.00000 0.00008 0.00008 -3.13692 D20 -0.00522 -0.00001 -0.00003 0.00029 0.00026 -0.00497 D21 -0.00871 -0.00000 -0.00004 0.00017 0.00013 -0.00858 D22 3.11126 -0.00005 -0.00003 0.00016 0.00013 3.11140 D23 -3.14047 0.00002 -0.00000 -0.00004 -0.00004 -3.14051 D24 -0.02049 -0.00003 0.00001 -0.00005 -0.00004 -0.02053 D25 0.01761 -0.00004 -0.00001 -0.00015 -0.00016 0.01745 D26 -3.13875 -0.00013 -0.00002 -0.00000 -0.00003 -3.13878 D27 -3.10220 0.00000 -0.00002 -0.00014 -0.00016 -3.10236 D28 0.02462 -0.00009 -0.00004 0.00000 -0.00003 0.02459 D29 0.04849 -0.00068 -0.00014 0.00003 -0.00011 0.04838 D30 -3.13357 0.00082 -0.00009 0.00012 0.00003 -3.13354 D31 -3.07808 -0.00059 -0.00013 -0.00012 -0.00024 -3.07832 D32 0.02304 0.00091 -0.00007 -0.00003 -0.00010 0.02293 D33 -0.06315 0.00069 0.00014 -0.00002 0.00012 -0.06303 D34 3.10966 0.00059 0.00009 -0.00020 -0.00011 3.10955 D35 3.11980 -0.00084 0.00008 -0.00010 -0.00002 3.11978 D36 0.00942 -0.00094 0.00003 -0.00027 -0.00024 0.00918 D37 -2.30384 -0.00579 0.00000 0.00000 -0.00000 -2.30384 D38 0.79671 -0.00074 0.00014 0.00010 0.00024 0.79695 D39 0.79743 -0.00430 0.00006 0.00007 0.00013 0.79756 D40 -2.38521 0.00075 0.00019 0.00018 0.00037 -2.38484 D41 0.03758 -0.00025 -0.00006 0.00006 0.00001 0.03758 D42 -3.10873 -0.00015 -0.00004 0.00007 0.00003 -3.10870 D43 -3.13347 -0.00016 -0.00001 0.00023 0.00022 -3.13325 D44 0.00341 -0.00006 0.00000 0.00024 0.00024 0.00365 D45 3.10831 0.00013 0.00005 -0.00001 0.00004 3.10835 D46 -0.05375 0.00009 0.00003 0.00021 0.00025 -0.05351 D47 -0.00243 0.00004 0.00000 -0.00018 -0.00018 -0.00260 D48 3.11870 -0.00000 -0.00001 0.00004 0.00003 3.11873 D49 0.00241 -0.00019 -0.00001 -0.00012 -0.00013 0.00228 D50 3.13511 0.00005 -0.00000 0.00004 0.00004 3.13515 D51 -3.13438 -0.00029 -0.00003 -0.00013 -0.00016 -3.13454 D52 -0.00169 -0.00005 -0.00002 0.00004 0.00002 -0.00167 D53 -0.00244 0.00004 0.00002 -0.00016 -0.00014 -0.00258 D54 3.13934 -0.00001 0.00001 -0.00008 -0.00007 3.13927 D55 3.13436 0.00014 0.00004 -0.00016 -0.00012 3.13424 D56 -0.00705 0.00009 0.00003 -0.00007 -0.00004 -0.00709 D57 0.00035 0.00001 -0.00005 0.00003 -0.00002 0.00033 D58 -3.14020 -0.00002 -0.00001 -0.00007 -0.00008 -3.14028 D59 -3.14143 0.00005 -0.00004 -0.00006 -0.00010 -3.14153 D60 0.00121 0.00003 0.00000 -0.00016 -0.00016 0.00105 D61 0.00071 -0.00003 0.00006 0.00003 0.00009 0.00080 D62 -3.13644 -0.00001 0.00003 0.00013 0.00016 -3.13628 D63 3.14126 -0.00000 0.00002 0.00013 0.00015 3.14141 D64 0.00412 0.00002 -0.00001 0.00022 0.00022 0.00433 D65 0.00039 0.00000 -0.00004 0.00005 0.00001 0.00040 D66 -3.12054 0.00005 -0.00002 -0.00018 -0.00019 -3.12073 D67 3.13752 -0.00002 -0.00001 -0.00005 -0.00006 3.13747 D68 0.01660 0.00002 0.00001 -0.00027 -0.00026 0.01634 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000965 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-5.894796D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4441 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3982 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3688 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.423 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3715 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4324 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0846 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4177 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4186 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.4897 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4317 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3984 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4296 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4235 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3712 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0824 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2173 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1112 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4442 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.3297 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2246 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0242 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2604 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7145 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.828 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.4589 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.7113 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9274 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4261 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.6441 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.2431 -DE/DX = 0.0 ! ! A14 A(4,5,23) 118.9934 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.752 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.5255 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2494 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.2198 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.9342 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.4291 -DE/DX = -0.0001 ! ! A21 A(8,7,20) 120.5956 -DE/DX = 0.0001 ! ! A22 A(7,8,9) 118.9242 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.3356 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.7171 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.4603 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.4231 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.116 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.1196 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9393 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9392 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.906 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2873 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8067 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.8645 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.4083 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.7272 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.1122 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3436 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.5437 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9769 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.0136 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.9991 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.4813 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 114.889 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 119.5888 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1411 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.8001 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.4134 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.2456 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) -0.825 -DE/DX = 0.0001 ! ! D6 D(2,1,6,7) 179.9867 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) 178.7389 -DE/DX = 0.0002 ! ! D8 D(10,1,6,7) -0.4494 -DE/DX = 0.0002 ! ! D9 D(2,1,10,9) 178.5597 -DE/DX = 0.0003 ! ! D10 D(2,1,10,11) -0.9304 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.9957 -DE/DX = 0.0002 ! ! D12 D(6,1,10,11) 179.5142 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.3981 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9045 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.2525 -DE/DX = -0.0001 ! ! D16 D(26,2,3,25) 0.2539 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.2267 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.211 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.7369 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.2992 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.4992 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.2622 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.9356 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.1742 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 1.0091 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8374 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) -177.743 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.4105 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 2.7784 -DE/DX = -0.0007 ! ! D30 D(1,6,7,20) -179.5406 -DE/DX = 0.0008 ! ! D31 D(5,6,7,8) -176.3612 -DE/DX = -0.0006 ! ! D32 D(5,6,7,20) 1.3198 -DE/DX = 0.0009 ! ! D33 D(6,7,8,9) -3.618 -DE/DX = 0.0007 ! ! D34 D(6,7,8,15) 178.1703 -DE/DX = 0.0006 ! ! D35 D(20,7,8,9) 178.7512 -DE/DX = -0.0008 ! ! D36 D(20,7,8,15) 0.5395 -DE/DX = -0.0009 ! ! D37 D(6,7,20,21) -132.0001 -DE/DX = -0.0058 ! ! D38 D(6,7,20,22) 45.6482 -DE/DX = -0.0007 ! ! D39 D(8,7,20,21) 45.6891 -DE/DX = -0.0043 ! ! D40 D(8,7,20,22) -136.6627 -DE/DX = 0.0008 ! ! D41 D(7,8,9,10) 2.1531 -DE/DX = -0.0002 ! ! D42 D(7,8,9,12) -178.1171 -DE/DX = -0.0002 ! ! D43 D(15,8,9,10) -179.5346 -DE/DX = -0.0002 ! ! D44 D(15,8,9,12) 0.1952 -DE/DX = -0.0001 ! ! D45 D(7,8,15,14) 178.0929 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) -3.0798 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) -0.139 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.6883 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.1382 -DE/DX = -0.0002 ! ! D50 D(8,9,10,11) 179.6284 -DE/DX = 0.0001 ! ! D51 D(12,9,10,1) -179.5868 -DE/DX = -0.0003 ! ! D52 D(12,9,10,11) -0.0967 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.1396 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.8708 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.5855 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.404 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) 0.0201 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9201 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.9906 -DE/DX = 0.0001 ! ! D60 D(19,12,13,18) 0.0692 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0404 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.7047 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9811 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.2359 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0222 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.7936 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.7669 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.9511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00883261 RMS(Int)= 0.00576208 Iteration 2 RMS(Cart)= 0.00018856 RMS(Int)= 0.00575867 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00575867 Iteration 1 RMS(Cart)= 0.00376674 RMS(Int)= 0.00245718 Iteration 2 RMS(Cart)= 0.00160825 RMS(Int)= 0.00274128 Iteration 3 RMS(Cart)= 0.00068672 RMS(Int)= 0.00300749 Iteration 4 RMS(Cart)= 0.00029326 RMS(Int)= 0.00314048 Iteration 5 RMS(Cart)= 0.00012524 RMS(Int)= 0.00320027 Iteration 6 RMS(Cart)= 0.00005349 RMS(Int)= 0.00322631 Iteration 7 RMS(Cart)= 0.00002284 RMS(Int)= 0.00323752 Iteration 8 RMS(Cart)= 0.00000976 RMS(Int)= 0.00324232 Iteration 9 RMS(Cart)= 0.00000417 RMS(Int)= 0.00324438 Iteration 10 RMS(Cart)= 0.00000178 RMS(Int)= 0.00324525 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00324563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023023 0.015417 -0.002740 2 6 0 0.003139 0.088144 1.424472 3 6 0 1.187267 0.183229 2.104419 4 6 0 2.415077 0.219483 1.385880 5 6 0 2.432321 0.155036 0.015995 6 6 0 1.219736 0.038902 -0.737786 7 6 0 1.189688 -0.037066 -2.153176 8 6 0 -0.043332 -0.061557 -2.854561 9 6 0 -1.275828 -0.103000 -2.101242 10 6 0 -1.229547 -0.066822 -0.704214 11 1 0 -2.163129 -0.091492 -0.145469 12 6 0 -2.522655 -0.172275 -2.797376 13 6 0 -2.563670 -0.195894 -4.164860 14 6 0 -1.352300 -0.151374 -4.911128 15 6 0 -0.135082 -0.086369 -4.283088 16 1 0 0.773921 -0.034639 -4.868438 17 1 0 -1.394993 -0.165414 -5.996832 18 1 0 -3.515711 -0.247092 -4.685762 19 1 0 -3.438447 -0.204707 -2.212061 20 6 0 2.482401 -0.002553 -2.892697 21 8 0 2.760182 0.771870 -3.790249 22 1 0 3.271031 -0.669703 -2.483057 23 1 0 3.384010 0.212871 -0.501119 24 1 0 3.350474 0.308072 1.931594 25 1 0 1.196466 0.239900 3.189175 26 1 0 -0.944113 0.072452 1.958135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429303 0.000000 3 C 2.435791 1.368769 0.000000 4 C 2.813226 2.415819 1.423070 0.000000 5 C 2.459382 2.808773 2.431557 1.371509 0.000000 6 C 1.444055 2.481510 2.846052 2.443646 1.432492 7 C 2.469373 3.771358 4.263291 3.753973 2.507258 8 C 2.852932 4.281903 5.115249 4.909593 3.796823 9 C 2.446887 3.755390 4.882248 5.087907 4.277808 10 C 1.398045 2.464718 3.713749 4.211145 3.738609 11 H 2.147523 2.681362 4.045074 4.837531 4.604889 12 C 3.754115 4.926606 6.157718 6.483386 5.707361 13 C 4.880859 6.157095 7.315540 7.468010 6.524004 14 C 5.087934 6.483395 7.468551 7.347311 6.220433 15 C 4.283025 5.711900 6.528517 6.223669 5.013177 16 H 4.930786 6.341128 6.988495 6.471049 5.161778 17 H 6.151760 7.556112 8.509988 8.316804 7.134782 18 H 5.847947 7.059012 8.271018 8.500399 7.592583 19 H 4.073656 5.015441 6.338747 6.883956 6.289639 20 C 3.824830 4.979248 5.165564 4.284864 2.913388 21 O 4.760639 5.938189 6.129247 5.216948 3.869815 22 H 4.179971 5.149974 5.110235 4.061033 2.762044 23 H 3.448948 3.892781 3.408136 2.121237 1.084649 24 H 3.899715 3.392667 2.173688 1.086563 2.129776 25 H 3.424305 2.135705 1.086275 2.176534 3.406408 26 H 2.167185 1.087350 2.139264 3.410755 3.896028 6 7 8 9 10 6 C 0.000000 7 C 1.417746 0.000000 8 C 2.467017 1.418760 0.000000 9 C 2.847277 2.466944 1.445078 0.000000 10 C 2.451793 2.820119 2.455834 1.398262 0.000000 11 H 3.436803 3.908354 3.440001 2.147669 1.088292 12 C 4.276914 3.770248 2.482452 1.429678 2.462636 13 C 5.110199 4.261431 2.843771 2.434273 3.711147 14 C 4.905951 3.752475 2.439453 2.811342 4.209553 15 C 3.797419 2.508779 1.431685 2.462119 3.742535 16 H 4.155292 2.746910 2.173553 3.444346 4.621221 17 H 5.876744 4.633653 3.422228 3.897912 5.296121 18 H 6.171934 5.347792 3.930030 3.423096 4.594754 19 H 4.891983 4.631544 3.458337 2.167843 2.678031 20 C 2.497936 1.489694 2.526711 3.841975 4.309541 21 O 3.496819 2.408492 3.070799 4.461784 5.113213 22 H 2.784942 2.200236 3.390113 4.597919 4.876776 23 H 2.184115 2.758044 4.166614 4.937029 4.626487 24 H 3.426089 4.633947 5.878931 6.151050 5.297605 25 H 3.932171 5.349531 6.176951 5.849644 4.597619 26 H 3.457074 4.633356 4.898103 4.076685 2.681227 11 12 13 14 15 11 H 0.000000 12 C 2.677385 0.000000 13 C 4.040648 1.368304 0.000000 14 C 4.834514 2.416219 1.423487 0.000000 15 C 4.607916 2.813401 2.433930 1.371233 0.000000 16 H 5.562008 3.895595 3.414753 2.129852 1.082404 17 H 5.902029 3.392373 2.173213 1.086634 2.128508 18 H 4.740037 2.134892 1.086435 2.177222 3.408318 19 H 2.431060 1.087345 2.139799 3.411717 3.900689 20 C 5.397788 5.008840 5.207554 4.336029 2.965035 21 O 6.186178 5.457616 5.424049 4.361337 3.059742 22 H 5.943798 5.823489 6.090706 5.247798 3.896408 23 H 5.566855 6.349002 6.997498 6.481781 5.174634 24 H 5.905393 7.555629 8.508692 8.315649 7.136313 25 H 4.745161 7.059783 8.271057 8.500836 7.596986 26 H 2.436808 5.016630 6.339247 6.885019 6.295445 16 17 18 19 20 16 H 0.000000 17 H 2.448380 0.000000 18 H 4.298773 2.494598 0.000000 19 H 4.982902 4.301365 2.475271 0.000000 20 C 2.612180 4.969544 6.265160 5.963268 0.000000 21 O 2.399621 4.797186 6.420830 6.470501 1.217577 22 H 3.511254 5.862824 7.147753 6.731029 1.111229 23 H 5.093849 7.292793 8.082633 7.046106 2.564946 24 H 7.279871 9.252221 9.552074 7.970085 4.911601 25 H 8.073355 9.553150 9.190017 7.131160 6.221060 26 H 7.040257 7.971285 7.131382 4.867140 5.939461 21 22 23 24 25 21 O 0.000000 22 H 2.011927 0.000000 23 H 3.394115 2.172505 0.000000 24 H 5.770879 4.522334 2.434807 0.000000 25 H 7.172208 6.107816 4.290030 2.495177 0.000000 26 H 6.874221 6.167854 4.979990 4.301127 2.474990 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9688232 0.4442944 0.3070313 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0306994720 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.03D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001304 -0.007558 0.003443 Rot= 0.999998 -0.001158 0.000458 -0.001461 Ang= -0.22 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) = -652.840872700 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244961 0.000042761 -0.000207634 2 6 0.000098306 0.000005332 -0.000002194 3 6 -0.000013766 0.000006838 -0.000010704 4 6 0.000084382 0.000000966 -0.000040650 5 6 0.000130535 -0.000260750 0.000096091 6 6 0.000840077 -0.004806396 -0.000197694 7 6 -0.004260217 0.004342811 -0.003501208 8 6 0.000200234 -0.000562538 0.000649813 9 6 -0.000046896 0.000109995 0.000001013 10 6 -0.000076051 0.000139791 0.000050295 11 1 0.000013890 -0.000082283 -0.000006968 12 6 0.000021738 0.000003416 -0.000061910 13 6 0.000007872 -0.000040956 0.000091044 14 6 0.000291355 0.000028755 -0.000274144 15 6 -0.000028331 -0.000162436 0.000418485 16 1 0.000305763 0.000015831 -0.000235122 17 1 -0.000012953 0.000065836 -0.000002418 18 1 0.000029231 -0.000011458 -0.000021199 19 1 0.000000626 0.000002321 -0.000006549 20 6 0.007184093 0.009983842 0.010982327 21 8 -0.003733145 -0.006347594 -0.005507942 22 1 -0.000806388 -0.002539488 -0.002209483 23 1 0.000019060 0.000044720 0.000030058 24 1 -0.000002334 0.000029508 -0.000006619 25 1 0.000000890 -0.000000627 0.000002198 26 1 -0.000003014 -0.000008201 -0.000028889 ------------------------------------------------------------------- Cartesian Forces: Max 0.010982327 RMS 0.002383556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009483152 RMS 0.001152205 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00951 0.01363 0.01524 0.01654 0.01772 Eigenvalues --- 0.01852 0.01920 0.01963 0.02058 0.02069 Eigenvalues --- 0.02108 0.02151 0.02173 0.02185 0.02214 Eigenvalues --- 0.02295 0.02377 0.02448 0.02510 0.02592 Eigenvalues --- 0.02788 0.04932 0.13729 0.13952 0.14549 Eigenvalues --- 0.14651 0.15223 0.15767 0.15845 0.15974 Eigenvalues --- 0.15999 0.16185 0.18738 0.20536 0.20909 Eigenvalues --- 0.21283 0.22166 0.22184 0.23002 0.24067 Eigenvalues --- 0.24625 0.24841 0.28984 0.30324 0.31858 Eigenvalues --- 0.32802 0.34333 0.35008 0.35129 0.35142 Eigenvalues --- 0.35184 0.35194 0.35233 0.35280 0.35730 Eigenvalues --- 0.36083 0.37457 0.38306 0.39175 0.39726 Eigenvalues --- 0.40656 0.41404 0.44158 0.45946 0.48417 Eigenvalues --- 0.48607 0.49369 0.49977 0.51723 0.66704 Eigenvalues --- 0.843821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.64888169D-04 EMin= 9.50509332D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01360122 RMS(Int)= 0.00055504 Iteration 2 RMS(Cart)= 0.00052187 RMS(Int)= 0.00013279 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00013279 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70099 -0.00000 0.00000 0.00035 0.00035 2.70134 R2 2.72887 0.00020 0.00000 -0.00039 -0.00039 2.72848 R3 2.64192 0.00028 0.00000 0.00051 0.00051 2.64243 R4 2.58660 0.00008 0.00000 -0.00000 -0.00000 2.58660 R5 2.05479 -0.00001 0.00000 0.00002 0.00002 2.05481 R6 2.68921 0.00007 0.00000 0.00117 0.00117 2.69038 R7 2.05276 0.00000 0.00000 0.00002 0.00002 2.05279 R8 2.59178 -0.00008 0.00000 -0.00069 -0.00069 2.59109 R9 2.05331 -0.00000 0.00000 -0.00004 -0.00004 2.05326 R10 2.70702 0.00013 0.00000 0.00021 0.00021 2.70723 R11 2.04969 0.00000 0.00000 0.00084 0.00084 2.05053 R12 2.67915 -0.00065 0.00000 -0.00387 -0.00387 2.67528 R13 2.68107 -0.00119 0.00000 -0.00354 -0.00354 2.67753 R14 2.81511 0.00070 0.00000 0.00519 0.00519 2.82031 R15 2.73080 -0.00036 0.00000 -0.00036 -0.00036 2.73044 R16 2.70549 -0.00020 0.00000 0.00010 0.00010 2.70560 R17 2.64233 0.00009 0.00000 0.00055 0.00055 2.64288 R18 2.70170 0.00004 0.00000 0.00055 0.00055 2.70225 R19 2.05657 -0.00001 0.00000 -0.00009 -0.00009 2.05648 R20 2.58572 0.00019 0.00000 -0.00020 -0.00020 2.58552 R21 2.05478 -0.00000 0.00000 -0.00002 -0.00002 2.05476 R22 2.69000 0.00018 0.00000 0.00103 0.00103 2.69103 R23 2.05307 -0.00001 0.00000 0.00000 0.00000 2.05307 R24 2.59125 -0.00020 0.00000 -0.00077 -0.00077 2.59049 R25 2.05344 0.00000 0.00000 -0.00005 -0.00005 2.05339 R26 2.04545 0.00038 0.00000 0.00106 0.00106 2.04651 R27 2.30089 -0.00083 0.00000 -0.00243 -0.00243 2.29846 R28 2.09992 0.00014 0.00000 0.00159 0.00159 2.10151 A1 2.08483 -0.00025 0.00000 -0.00215 -0.00216 2.08267 A2 2.11742 0.00010 0.00000 0.00242 0.00242 2.11984 A3 2.08090 0.00014 0.00000 -0.00025 -0.00026 2.08064 A4 2.11227 0.00007 0.00000 0.00006 0.00006 2.11233 A5 2.06394 -0.00006 0.00000 -0.00020 -0.00020 2.06374 A6 2.10696 -0.00001 0.00000 0.00014 0.00014 2.10710 A7 2.09134 0.00009 0.00000 0.00136 0.00136 2.09269 A8 2.10251 -0.00004 0.00000 -0.00028 -0.00028 2.10223 A9 2.08930 -0.00005 0.00000 -0.00108 -0.00108 2.08822 A10 2.11061 -0.00004 0.00000 -0.00104 -0.00105 2.10956 A11 2.08431 0.00002 0.00000 -0.00023 -0.00023 2.08408 A12 2.08823 0.00002 0.00000 0.00129 0.00129 2.08952 A13 2.11618 -0.00009 0.00000 -0.00101 -0.00101 2.11517 A14 2.07684 0.00000 0.00000 0.00274 0.00274 2.07958 A15 2.08998 0.00008 0.00000 -0.00173 -0.00173 2.08825 A16 2.05100 0.00021 0.00000 0.00286 0.00285 2.05386 A17 2.08181 -0.00050 0.00000 -0.00022 -0.00022 2.08159 A18 2.15030 0.00029 0.00000 -0.00260 -0.00260 2.14770 A19 2.10934 0.00055 0.00000 0.00238 0.00236 2.11170 A20 2.06686 0.00023 0.00000 -0.00130 -0.00133 2.06553 A21 2.10499 -0.00067 0.00000 -0.00030 -0.00033 2.10466 A22 2.07604 0.00036 0.00000 -0.00050 -0.00050 2.07554 A23 2.15228 -0.00079 0.00000 -0.00117 -0.00117 2.15112 A24 2.05443 0.00044 0.00000 0.00174 0.00174 2.05617 A25 2.08503 -0.00033 0.00000 -0.00005 -0.00006 2.08497 A26 2.08446 -0.00026 0.00000 -0.00159 -0.00159 2.08287 A27 2.11368 0.00059 0.00000 0.00164 0.00165 2.11532 A28 2.13105 -0.00017 0.00000 -0.00082 -0.00082 2.13022 A29 2.07607 0.00009 0.00000 0.00067 0.00067 2.07674 A30 2.07599 0.00008 0.00000 0.00021 0.00021 2.07620 A31 2.11017 -0.00005 0.00000 0.00016 0.00016 2.11033 A32 2.06445 0.00003 0.00000 -0.00017 -0.00017 2.06428 A33 2.10856 0.00002 0.00000 0.00002 0.00002 2.10858 A34 2.09196 0.00013 0.00000 0.00094 0.00094 2.09290 A35 2.10163 -0.00003 0.00000 0.00008 0.00008 2.10171 A36 2.08959 -0.00010 0.00000 -0.00102 -0.00102 2.08857 A37 2.11388 -0.00021 0.00000 -0.00102 -0.00102 2.11285 A38 2.08285 0.00010 0.00000 -0.00019 -0.00019 2.08265 A39 2.08645 0.00012 0.00000 0.00121 0.00121 2.08767 A40 2.11146 -0.00004 0.00000 -0.00023 -0.00023 2.11123 A41 2.07710 0.00005 0.00000 0.00050 0.00050 2.07760 A42 2.09446 -0.00002 0.00000 -0.00024 -0.00024 2.09421 A43 2.18788 -0.00010 0.00000 -0.00166 -0.00257 2.18531 A44 2.00307 0.00104 0.00000 0.00509 0.00418 2.00725 A45 2.08483 0.00039 0.00000 0.00557 0.00466 2.08949 D1 0.00306 -0.00005 0.00000 -0.00268 -0.00268 0.00038 D2 3.13790 0.00001 0.00000 -0.00187 -0.00187 3.13604 D3 -3.12900 -0.00018 0.00000 -0.00369 -0.00368 -3.13268 D4 0.00584 -0.00012 0.00000 -0.00288 -0.00287 0.00297 D5 -0.01537 0.00010 0.00000 0.00477 0.00477 -0.01059 D6 3.13865 0.00020 0.00000 0.00167 0.00167 3.14032 D7 3.11689 0.00023 0.00000 0.00577 0.00577 3.12266 D8 -0.01227 0.00033 0.00000 0.00267 0.00266 -0.00961 D9 3.11141 0.00041 0.00000 0.00509 0.00509 3.11650 D10 -0.01717 0.00003 0.00000 -0.00014 -0.00013 -0.01730 D11 -0.02067 0.00028 0.00000 0.00410 0.00410 -0.01657 D12 3.13394 -0.00010 0.00000 -0.00113 -0.00113 3.13281 D13 0.00715 -0.00002 0.00000 0.00005 0.00005 0.00720 D14 3.13952 0.00001 0.00000 -0.00046 -0.00046 3.13906 D15 -3.12752 -0.00008 0.00000 -0.00078 -0.00078 -3.12830 D16 0.00484 -0.00004 0.00000 -0.00129 -0.00129 0.00355 D17 -0.00459 0.00004 0.00000 0.00033 0.00033 -0.00425 D18 3.12778 -0.00000 0.00000 0.00193 0.00193 3.12971 D19 -3.13702 0.00000 0.00000 0.00083 0.00084 -3.13619 D20 -0.00465 -0.00004 0.00000 0.00243 0.00243 -0.00222 D21 -0.00849 0.00002 0.00000 0.00200 0.00200 -0.00649 D22 3.11233 -0.00009 0.00000 0.00183 0.00183 3.11416 D23 -3.14084 0.00006 0.00000 0.00041 0.00040 -3.14043 D24 -0.02002 -0.00005 0.00000 0.00024 0.00023 -0.01978 D25 0.01818 -0.00008 0.00000 -0.00448 -0.00448 0.01370 D26 -3.13637 -0.00019 0.00000 -0.00123 -0.00123 -3.13760 D27 -3.10249 0.00002 0.00000 -0.00436 -0.00437 -3.10685 D28 0.02615 -0.00008 0.00000 -0.00111 -0.00111 0.02504 D29 0.06070 -0.00092 0.00000 -0.00880 -0.00880 0.05190 D30 3.13492 0.00086 0.00000 0.00422 0.00422 3.13914 D31 -3.06772 -0.00082 0.00000 -0.01213 -0.01213 -3.07985 D32 0.00650 0.00097 0.00000 0.00089 0.00089 0.00739 D33 -0.07537 0.00091 0.00000 0.00831 0.00831 -0.06706 D34 3.09885 0.00076 0.00000 0.00530 0.00531 3.10416 D35 3.13507 -0.00095 0.00000 -0.00496 -0.00496 3.13011 D36 0.02610 -0.00110 0.00000 -0.00797 -0.00797 0.01814 D37 -2.19912 -0.00948 0.00000 0.00000 0.00000 -2.19912 D38 0.81054 0.00235 0.00000 0.08020 0.08023 0.89077 D39 0.87527 -0.00765 0.00000 0.01309 0.01307 0.88835 D40 -2.39825 0.00418 0.00000 0.09329 0.09330 -2.30495 D41 0.04209 -0.00035 0.00000 -0.00171 -0.00170 0.04038 D42 -3.10598 -0.00019 0.00000 -0.00104 -0.00104 -3.10702 D43 -3.13030 -0.00023 0.00000 0.00108 0.00108 -3.12922 D44 0.00482 -0.00008 0.00000 0.00174 0.00175 0.00657 D45 3.10595 0.00022 0.00000 0.00188 0.00188 3.10783 D46 -0.05505 0.00012 0.00000 0.00339 0.00339 -0.05166 D47 -0.00340 0.00007 0.00000 -0.00105 -0.00105 -0.00445 D48 3.11880 -0.00002 0.00000 0.00046 0.00046 3.11925 D49 0.00566 -0.00026 0.00000 -0.00458 -0.00458 0.00109 D50 3.13424 0.00012 0.00000 0.00065 0.00065 3.13489 D51 -3.12935 -0.00041 0.00000 -0.00525 -0.00524 -3.13459 D52 -0.00077 -0.00003 0.00000 -0.00002 -0.00002 -0.00078 D53 -0.00330 0.00004 0.00000 -0.00125 -0.00125 -0.00455 D54 3.13938 -0.00002 0.00000 -0.00103 -0.00102 3.13836 D55 3.13171 0.00019 0.00000 -0.00057 -0.00058 3.13114 D56 -0.00879 0.00013 0.00000 -0.00035 -0.00036 -0.00915 D57 0.00017 0.00001 0.00000 -0.00001 -0.00001 0.00016 D58 -3.13996 -0.00001 0.00000 -0.00062 -0.00062 -3.14059 D59 3.14064 0.00006 0.00000 -0.00023 -0.00023 3.14041 D60 0.00051 0.00004 0.00000 -0.00085 -0.00085 -0.00034 D61 0.00137 -0.00001 0.00000 0.00075 0.00075 0.00212 D62 -3.13613 0.00003 0.00000 0.00165 0.00165 -3.13448 D63 3.14151 0.00001 0.00000 0.00136 0.00136 -3.14032 D64 0.00401 0.00005 0.00000 0.00226 0.00226 0.00628 D65 0.00033 -0.00003 0.00000 -0.00019 -0.00019 0.00014 D66 -3.12167 0.00007 0.00000 -0.00172 -0.00172 -3.12339 D67 3.13781 -0.00007 0.00000 -0.00110 -0.00110 3.13671 D68 0.01582 0.00003 0.00000 -0.00263 -0.00263 0.01319 Item Value Threshold Converged? Maximum Force 0.003590 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.092618 0.001800 NO RMS Displacement 0.013654 0.001200 NO Predicted change in Energy=-2.871870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026101 0.021722 0.000493 2 6 0 0.002964 0.091409 1.427986 3 6 0 1.188535 0.182941 2.105901 4 6 0 2.416560 0.218708 1.386481 5 6 0 2.431516 0.157602 0.016781 6 6 0 1.216511 0.048089 -0.734298 7 6 0 1.186272 -0.022569 -2.147907 8 6 0 -0.043653 -0.055448 -2.850600 9 6 0 -1.276822 -0.100419 -2.098958 10 6 0 -1.232486 -0.061356 -0.701653 11 1 0 -2.166499 -0.089328 -0.143880 12 6 0 -2.521521 -0.176902 -2.798732 13 6 0 -2.558675 -0.202547 -4.166185 14 6 0 -1.345739 -0.152963 -4.910631 15 6 0 -0.130955 -0.081897 -4.279430 16 1 0 0.779856 -0.027948 -4.862805 17 1 0 -1.386694 -0.167165 -5.996372 18 1 0 -3.508946 -0.259808 -4.689681 19 1 0 -3.438726 -0.212943 -2.215868 20 6 0 2.482519 0.009516 -2.886891 21 8 0 2.761530 0.786608 -3.780001 22 1 0 3.244268 -0.718714 -2.531752 23 1 0 3.381624 0.212933 -0.504435 24 1 0 3.352360 0.302667 1.932193 25 1 0 1.199548 0.237728 3.190750 26 1 0 -0.943361 0.075503 1.963308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429488 0.000000 3 C 2.435996 1.368769 0.000000 4 C 2.815379 2.417308 1.423689 0.000000 5 C 2.461424 2.809582 2.431063 1.371144 0.000000 6 C 1.443848 2.479928 2.843536 2.442730 1.432602 7 C 2.467272 3.768317 4.258770 3.750163 2.503791 8 C 2.852191 4.281359 5.112927 4.907206 3.793906 9 C 2.446817 3.756858 4.882532 5.088339 4.277230 10 C 1.398312 2.466786 3.715291 4.213583 3.740188 11 H 2.148134 2.685144 4.048691 4.841624 4.607443 12 C 3.755294 4.930533 6.160311 6.485149 5.707152 13 C 4.881130 6.159801 7.316369 7.467431 6.521420 14 C 5.088329 6.485119 7.467737 7.344838 6.216389 15 C 4.282461 5.711617 6.525615 6.219546 5.008098 16 H 4.929878 6.339705 6.983864 6.464767 5.154878 17 H 6.152177 7.557718 8.508890 8.313854 7.130372 18 H 5.848693 7.062770 8.272986 8.500609 7.590396 19 H 4.075946 5.021506 6.343970 6.888223 6.291404 20 C 3.824958 4.977255 5.160663 4.278998 2.907893 21 O 4.758999 5.934317 6.122301 5.209036 3.862656 22 H 4.201884 5.180915 5.152364 4.112957 2.814874 23 H 3.450232 3.894145 3.409456 2.122956 1.085095 24 H 3.901845 3.393716 2.174085 1.086541 2.130212 25 H 3.424414 2.135547 1.086287 2.176434 3.405620 26 H 2.167234 1.087361 2.139359 3.412082 3.896858 6 7 8 9 10 6 C 0.000000 7 C 1.415697 0.000000 8 C 2.465252 1.416889 0.000000 9 C 2.846236 2.464810 1.444885 0.000000 10 C 2.451659 2.818429 2.455877 1.398554 0.000000 11 H 3.436893 3.906617 3.440052 2.148017 1.088243 12 C 4.276142 3.767641 2.481385 1.429968 2.464285 13 C 5.108101 4.257988 2.842136 2.434544 3.712370 14 C 4.903805 3.749763 2.438988 2.813008 4.211497 15 C 3.794803 2.506392 1.431740 2.463294 3.743566 16 H 4.152231 2.745155 2.174372 3.445871 4.622318 17 H 5.874729 4.631603 3.422298 3.899534 5.298021 18 H 6.170073 5.344340 3.928389 3.423395 4.596305 19 H 4.892282 4.629413 3.457486 2.167985 2.680171 20 C 2.497583 1.492442 2.527267 3.842599 4.310632 21 O 3.494110 2.408306 3.072767 4.463296 5.113456 22 H 2.816137 2.206197 3.369275 4.583651 4.880852 23 H 2.183512 2.752460 4.160414 4.933742 4.626461 24 H 3.425906 4.630867 5.876756 6.151584 5.300044 25 H 3.929663 5.345015 6.174901 5.850449 4.599461 26 H 3.455847 4.631095 4.899014 4.079724 2.684091 11 12 13 14 15 11 H 0.000000 12 C 2.679916 0.000000 13 C 4.042964 1.368198 0.000000 14 C 4.837314 2.417262 1.424033 0.000000 15 C 4.609368 2.813593 2.433353 1.370826 0.000000 16 H 5.563545 3.896367 3.414901 2.129805 1.082964 17 H 5.904729 3.393056 2.173563 1.086606 2.128859 18 H 4.742946 2.134847 1.086436 2.177085 3.407460 19 H 2.434538 1.087334 2.139705 3.412615 3.900874 20 C 5.398819 5.008287 5.205304 4.333298 2.962729 21 O 6.186608 5.459109 5.425140 4.362427 3.061078 22 H 5.947644 5.797341 6.050781 5.200702 3.853835 23 H 5.568037 6.345305 6.990579 6.472743 5.164855 24 H 5.909445 7.557388 8.507984 8.312880 7.132015 25 H 4.749420 7.063438 8.273003 8.500793 7.594471 26 H 2.442023 5.023079 6.344859 6.889495 6.297346 16 17 18 19 20 16 H 0.000000 17 H 2.449141 0.000000 18 H 4.298552 2.493988 0.000000 19 H 4.983667 4.301761 2.475254 0.000000 20 C 2.608582 4.966980 6.262606 5.963296 0.000000 21 O 2.400624 4.798931 6.421944 6.472155 1.216291 22 H 3.461834 5.809785 7.104446 6.709545 1.112073 23 H 5.081596 7.283043 8.075873 7.044683 2.554578 24 H 7.273176 9.248866 9.552126 7.974403 4.905725 25 H 8.068858 9.552790 9.193403 7.137801 6.215772 26 H 7.041023 7.975710 7.138412 4.876019 5.938471 21 22 23 24 25 21 O 0.000000 22 H 2.014238 0.000000 23 H 3.382744 2.235364 0.000000 24 H 5.763024 4.580580 2.438455 0.000000 25 H 7.164665 6.151642 4.291440 2.494550 0.000000 26 H 6.871498 6.194561 4.981379 4.301835 2.474871 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9691254 0.4444404 0.3071820 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1257151279 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000941 0.002920 0.003899 Rot= 0.999999 -0.000378 0.000265 -0.000942 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.841164560 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087953 0.000127371 0.000082050 2 6 -0.000106745 -0.000020875 -0.000137774 3 6 0.000217424 0.000164600 -0.000042312 4 6 -0.000119422 -0.000149763 0.000167535 5 6 -0.000107888 0.000019295 -0.000113665 6 6 0.000455717 -0.004781979 0.000356680 7 6 -0.001452410 0.005147129 -0.002098440 8 6 0.000149495 -0.000039367 -0.000057682 9 6 -0.000240890 0.000032545 0.000091662 10 6 0.000079046 -0.000107808 -0.000044035 11 1 0.000006902 0.000009652 0.000016713 12 6 0.000137237 0.000073195 0.000142841 13 6 0.000137531 -0.000064476 -0.000189520 14 6 -0.000133972 0.000055698 -0.000057873 15 6 0.000091595 -0.000153994 0.000076872 16 1 -0.000014974 0.000049359 -0.000041183 17 1 0.000031544 -0.000012664 -0.000001923 18 1 -0.000014408 0.000025044 0.000029425 19 1 -0.000017651 -0.000006178 -0.000016625 20 6 0.003411166 0.003466550 0.005797516 21 8 -0.002282383 -0.003764002 -0.003955784 22 1 -0.000132701 -0.000053841 -0.000073368 23 1 -0.000011917 0.000026504 0.000046087 24 1 0.000013948 0.000027001 -0.000025001 25 1 -0.000032929 -0.000039363 0.000009538 26 1 0.000024637 -0.000029632 0.000038265 ------------------------------------------------------------------- Cartesian Forces: Max 0.005797516 RMS 0.001382351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006378218 RMS 0.000713017 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-04 DEPred=-2.87D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.6864D+00 3.8216D-01 Trust test= 1.02D+00 RLast= 1.27D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00951 0.01366 0.01501 0.01654 0.01772 Eigenvalues --- 0.01853 0.01919 0.01966 0.02056 0.02065 Eigenvalues --- 0.02108 0.02152 0.02171 0.02183 0.02214 Eigenvalues --- 0.02301 0.02376 0.02449 0.02510 0.02593 Eigenvalues --- 0.02784 0.04889 0.13715 0.13957 0.14550 Eigenvalues --- 0.14645 0.15228 0.15767 0.15845 0.15974 Eigenvalues --- 0.15999 0.16196 0.18747 0.20523 0.20882 Eigenvalues --- 0.21284 0.22166 0.22188 0.22994 0.24073 Eigenvalues --- 0.24627 0.24837 0.28983 0.30313 0.31933 Eigenvalues --- 0.32795 0.34325 0.35008 0.35129 0.35142 Eigenvalues --- 0.35184 0.35194 0.35233 0.35280 0.35731 Eigenvalues --- 0.36082 0.37456 0.38311 0.39174 0.39729 Eigenvalues --- 0.40657 0.41401 0.44159 0.45949 0.48427 Eigenvalues --- 0.48614 0.49372 0.49968 0.51741 0.66469 Eigenvalues --- 0.843931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.33529901D-06 EMin= 9.50930812D-03 Quartic linear search produced a step of 0.03943. Iteration 1 RMS(Cart)= 0.00141447 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70134 -0.00006 0.00001 -0.00030 -0.00029 2.70105 R2 2.72848 0.00010 -0.00002 0.00034 0.00033 2.72881 R3 2.64243 0.00003 0.00002 -0.00000 0.00002 2.64244 R4 2.58660 0.00008 -0.00000 0.00029 0.00029 2.58689 R5 2.05481 -0.00000 0.00000 -0.00001 -0.00001 2.05481 R6 2.69038 -0.00014 0.00005 -0.00050 -0.00046 2.68993 R7 2.05279 0.00001 0.00000 0.00003 0.00003 2.05281 R8 2.59109 0.00007 -0.00003 0.00029 0.00027 2.59135 R9 2.05326 0.00000 -0.00000 -0.00000 -0.00000 2.05326 R10 2.70723 -0.00009 0.00001 -0.00055 -0.00055 2.70668 R11 2.05053 -0.00003 0.00003 -0.00000 0.00003 2.05056 R12 2.67528 0.00012 -0.00015 0.00006 -0.00009 2.67519 R13 2.67753 -0.00019 -0.00014 -0.00012 -0.00026 2.67727 R14 2.82031 -0.00002 0.00020 0.00009 0.00029 2.82060 R15 2.73044 0.00003 -0.00001 0.00044 0.00043 2.73086 R16 2.70560 0.00001 0.00000 -0.00004 -0.00004 2.70556 R17 2.64288 0.00001 0.00002 -0.00005 -0.00002 2.64286 R18 2.70225 -0.00009 0.00002 -0.00038 -0.00036 2.70189 R19 2.05648 0.00000 -0.00000 0.00002 0.00002 2.05650 R20 2.58552 0.00017 -0.00001 0.00039 0.00038 2.58590 R21 2.05476 0.00001 -0.00000 0.00002 0.00002 2.05478 R22 2.69103 -0.00009 0.00004 -0.00041 -0.00037 2.69066 R23 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R24 2.59049 0.00001 -0.00003 0.00019 0.00016 2.59064 R25 2.05339 0.00000 -0.00000 -0.00000 -0.00001 2.05338 R26 2.04651 0.00001 0.00004 -0.00008 -0.00003 2.04647 R27 2.29846 -0.00002 -0.00010 -0.00006 -0.00016 2.29830 R28 2.10151 -0.00008 0.00006 -0.00018 -0.00011 2.10140 A1 2.08267 -0.00001 -0.00008 -0.00013 -0.00021 2.08246 A2 2.11984 -0.00000 0.00010 0.00015 0.00025 2.12009 A3 2.08064 0.00002 -0.00001 -0.00002 -0.00003 2.08061 A4 2.11233 0.00000 0.00000 0.00002 0.00002 2.11235 A5 2.06374 0.00004 -0.00001 0.00044 0.00043 2.06417 A6 2.10710 -0.00004 0.00001 -0.00045 -0.00044 2.10666 A7 2.09269 0.00001 0.00005 0.00004 0.00009 2.09279 A8 2.10223 -0.00004 -0.00001 -0.00035 -0.00036 2.10188 A9 2.08822 0.00003 -0.00004 0.00032 0.00028 2.08850 A10 2.10956 0.00000 -0.00004 -0.00003 -0.00007 2.10949 A11 2.08408 0.00003 -0.00001 0.00029 0.00028 2.08437 A12 2.08952 -0.00003 0.00005 -0.00027 -0.00022 2.08929 A13 2.11517 0.00002 -0.00004 0.00003 -0.00001 2.11516 A14 2.07958 -0.00005 0.00011 -0.00020 -0.00009 2.07949 A15 2.08825 0.00003 -0.00007 0.00017 0.00010 2.08836 A16 2.05386 -0.00001 0.00011 0.00007 0.00018 2.05404 A17 2.08159 -0.00015 -0.00001 -0.00034 -0.00035 2.08124 A18 2.14770 0.00016 -0.00010 0.00026 0.00016 2.14786 A19 2.11170 0.00015 0.00009 0.00049 0.00058 2.11228 A20 2.06553 0.00040 -0.00005 0.00100 0.00095 2.06647 A21 2.10466 -0.00047 -0.00001 -0.00139 -0.00140 2.10326 A22 2.07554 0.00002 -0.00002 -0.00012 -0.00014 2.07540 A23 2.15112 -0.00010 -0.00005 0.00007 0.00002 2.15114 A24 2.05617 0.00008 0.00007 0.00005 0.00012 2.05629 A25 2.08497 -0.00005 -0.00000 -0.00021 -0.00021 2.08476 A26 2.08287 -0.00010 -0.00006 -0.00028 -0.00035 2.08253 A27 2.11532 0.00016 0.00006 0.00049 0.00056 2.11588 A28 2.13022 0.00005 -0.00003 0.00031 0.00028 2.13050 A29 2.07674 -0.00004 0.00003 -0.00031 -0.00028 2.07646 A30 2.07620 -0.00001 0.00001 -0.00001 -0.00000 2.07620 A31 2.11033 0.00003 0.00001 0.00017 0.00017 2.11050 A32 2.06428 0.00001 -0.00001 0.00020 0.00020 2.06448 A33 2.10858 -0.00004 0.00000 -0.00037 -0.00037 2.10821 A34 2.09290 0.00005 0.00004 0.00016 0.00019 2.09309 A35 2.10171 -0.00006 0.00000 -0.00041 -0.00041 2.10130 A36 2.08857 0.00001 -0.00004 0.00026 0.00022 2.08879 A37 2.11285 -0.00007 -0.00004 -0.00025 -0.00029 2.11257 A38 2.08265 0.00007 -0.00001 0.00046 0.00046 2.08311 A39 2.08767 0.00000 0.00005 -0.00022 -0.00017 2.08750 A40 2.11123 0.00001 -0.00001 0.00016 0.00015 2.11138 A41 2.07760 0.00004 0.00002 0.00056 0.00058 2.07818 A42 2.09421 -0.00005 -0.00001 -0.00074 -0.00075 2.09346 A43 2.18531 -0.00005 -0.00010 -0.00037 -0.00051 2.18480 A44 2.00725 0.00010 0.00016 -0.00024 -0.00011 2.00714 A45 2.08949 0.00020 0.00018 0.00061 0.00075 2.09024 D1 0.00038 -0.00003 -0.00011 0.00042 0.00032 0.00070 D2 3.13604 0.00003 -0.00007 0.00092 0.00085 3.13688 D3 -3.13268 -0.00015 -0.00015 -0.00066 -0.00080 -3.13349 D4 0.00297 -0.00009 -0.00011 -0.00016 -0.00027 0.00270 D5 -0.01059 0.00006 0.00019 -0.00035 -0.00016 -0.01076 D6 3.14032 0.00018 0.00007 0.00046 0.00052 3.14084 D7 3.12266 0.00017 0.00023 0.00071 0.00093 3.12360 D8 -0.00961 0.00029 0.00010 0.00151 0.00162 -0.00799 D9 3.11650 0.00031 0.00020 0.00023 0.00043 3.11693 D10 -0.01730 0.00007 -0.00001 0.00118 0.00117 -0.01613 D11 -0.01657 0.00019 0.00016 -0.00085 -0.00069 -0.01726 D12 3.13281 -0.00005 -0.00004 0.00010 0.00005 3.13287 D13 0.00720 -0.00003 0.00000 -0.00099 -0.00099 0.00621 D14 3.13906 0.00004 -0.00002 0.00076 0.00074 3.13980 D15 -3.12830 -0.00009 -0.00003 -0.00151 -0.00154 -3.12984 D16 0.00355 -0.00003 -0.00005 0.00024 0.00019 0.00374 D17 -0.00425 0.00007 0.00001 0.00155 0.00156 -0.00269 D18 3.12971 0.00001 0.00008 0.00011 0.00018 3.12990 D19 -3.13619 0.00000 0.00003 -0.00019 -0.00015 -3.13634 D20 -0.00222 -0.00006 0.00010 -0.00162 -0.00153 -0.00375 D21 -0.00649 -0.00004 0.00008 -0.00151 -0.00143 -0.00792 D22 3.11416 -0.00009 0.00007 -0.00115 -0.00108 3.11308 D23 -3.14043 0.00002 0.00002 -0.00007 -0.00005 -3.14049 D24 -0.01978 -0.00003 0.00001 0.00029 0.00030 -0.01948 D25 0.01370 -0.00002 -0.00018 0.00091 0.00073 0.01443 D26 -3.13760 -0.00015 -0.00005 0.00006 0.00002 -3.13758 D27 -3.10685 0.00003 -0.00017 0.00055 0.00038 -3.10647 D28 0.02504 -0.00010 -0.00004 -0.00029 -0.00033 0.02471 D29 0.05190 -0.00078 -0.00035 -0.00227 -0.00262 0.04928 D30 3.13914 0.00086 0.00017 -0.00018 -0.00001 3.13913 D31 -3.07985 -0.00065 -0.00048 -0.00142 -0.00189 -3.08174 D32 0.00739 0.00099 0.00004 0.00068 0.00071 0.00810 D33 -0.06706 0.00077 0.00033 0.00230 0.00263 -0.06442 D34 3.10416 0.00068 0.00021 0.00235 0.00256 3.10672 D35 3.13011 -0.00093 -0.00020 0.00009 -0.00010 3.13000 D36 0.01814 -0.00103 -0.00031 0.00013 -0.00018 0.01796 D37 -2.19912 -0.00638 0.00000 0.00000 0.00000 -2.19912 D38 0.89077 -0.00071 0.00316 -0.00019 0.00298 0.89375 D39 0.88835 -0.00472 0.00052 0.00214 0.00266 0.89101 D40 -2.30495 0.00095 0.00368 0.00195 0.00563 -2.29931 D41 0.04038 -0.00030 -0.00007 -0.00161 -0.00167 0.03871 D42 -3.10702 -0.00018 -0.00004 -0.00131 -0.00135 -3.10837 D43 -3.12922 -0.00021 0.00004 -0.00165 -0.00160 -3.13082 D44 0.00657 -0.00009 0.00007 -0.00135 -0.00128 0.00528 D45 3.10783 0.00017 0.00007 0.00112 0.00120 3.10903 D46 -0.05166 0.00007 0.00013 -0.00039 -0.00025 -0.05191 D47 -0.00445 0.00007 -0.00004 0.00117 0.00113 -0.00332 D48 3.11925 -0.00002 0.00002 -0.00034 -0.00032 3.11893 D49 0.00109 -0.00018 -0.00018 0.00090 0.00072 0.00181 D50 3.13489 0.00006 0.00003 -0.00005 -0.00002 3.13487 D51 -3.13459 -0.00030 -0.00021 0.00060 0.00040 -3.13419 D52 -0.00078 -0.00006 -0.00000 -0.00034 -0.00034 -0.00113 D53 -0.00455 0.00006 -0.00005 0.00094 0.00090 -0.00365 D54 3.13836 -0.00000 -0.00004 0.00031 0.00027 3.13863 D55 3.13114 0.00017 -0.00002 0.00124 0.00122 3.13235 D56 -0.00915 0.00011 -0.00001 0.00061 0.00059 -0.00855 D57 0.00016 0.00000 -0.00000 -0.00029 -0.00029 -0.00013 D58 -3.14059 -0.00001 -0.00002 0.00024 0.00021 -3.14038 D59 3.14041 0.00006 -0.00001 0.00036 0.00035 3.14076 D60 -0.00034 0.00005 -0.00003 0.00088 0.00085 0.00051 D61 0.00212 -0.00003 0.00003 0.00008 0.00011 0.00222 D62 -3.13448 -0.00001 0.00007 -0.00010 -0.00003 -3.13451 D63 -3.14032 -0.00001 0.00005 -0.00044 -0.00039 -3.14071 D64 0.00628 0.00001 0.00009 -0.00062 -0.00053 0.00575 D65 0.00014 -0.00001 -0.00001 -0.00054 -0.00054 -0.00041 D66 -3.12339 0.00008 -0.00007 0.00097 0.00090 -3.12249 D67 3.13671 -0.00003 -0.00004 -0.00036 -0.00040 3.13631 D68 0.01319 0.00006 -0.00010 0.00115 0.00105 0.01423 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.008161 0.001800 NO RMS Displacement 0.001415 0.001200 NO Predicted change in Energy=-2.058297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026241 0.022756 0.000987 2 6 0 0.002942 0.091752 1.428359 3 6 0 1.188704 0.182794 2.106323 4 6 0 2.416614 0.217501 1.387131 5 6 0 2.431464 0.157688 0.017231 6 6 0 1.216640 0.048911 -0.733697 7 6 0 1.186058 -0.020437 -2.147316 8 6 0 -0.043515 -0.054973 -2.850272 9 6 0 -1.276972 -0.099692 -2.098656 10 6 0 -1.232486 -0.060770 -0.701364 11 1 0 -2.166462 -0.088511 -0.143496 12 6 0 -2.521188 -0.176148 -2.798907 13 6 0 -2.557894 -0.203063 -4.166551 14 6 0 -1.345005 -0.154497 -4.910767 15 6 0 -0.130394 -0.083270 -4.279073 16 1 0 0.780176 -0.029270 -4.862783 17 1 0 -1.385311 -0.169720 -5.996517 18 1 0 -3.508242 -0.260108 -4.689932 19 1 0 -3.438804 -0.211759 -2.216646 20 6 0 2.481611 0.011283 -2.887840 21 8 0 2.759619 0.789139 -3.780483 22 1 0 3.242026 -0.719880 -2.536071 23 1 0 3.381619 0.213189 -0.503913 24 1 0 3.352578 0.300890 1.932644 25 1 0 1.199437 0.236353 3.191251 26 1 0 -0.943088 0.075259 1.964175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429336 0.000000 3 C 2.436009 1.368925 0.000000 4 C 2.815468 2.417296 1.423448 0.000000 5 C 2.461460 2.809510 2.430923 1.371285 0.000000 6 C 1.444021 2.479795 2.843311 2.442594 1.432314 7 C 2.467132 3.767996 4.258492 3.750093 2.503603 8 C 2.852371 4.281398 5.112996 4.907347 3.793853 9 C 2.447003 3.756948 4.882745 5.088604 4.277350 10 C 1.398321 2.466833 3.715453 4.213689 3.740138 11 H 2.147976 2.685058 4.048757 4.841595 4.607317 12 C 3.755494 4.930800 6.160635 6.485350 5.707088 13 C 4.881459 6.160180 7.316750 7.467663 6.521340 14 C 5.088801 6.485532 7.468133 7.345181 6.216458 15 C 4.282640 5.711671 6.525649 6.219612 5.007935 16 H 4.930443 6.340126 6.984289 6.465310 5.155215 17 H 6.152574 7.558068 8.509161 8.314013 7.130227 18 H 5.848851 7.062981 8.273242 8.500747 7.590260 19 H 4.076578 5.022330 6.344885 6.888933 6.291801 20 C 3.825543 4.977936 5.161656 4.280435 2.909191 21 O 4.758979 5.934446 6.122901 5.210437 3.863813 22 H 4.203539 5.183349 5.155848 4.117220 2.818951 23 H 3.450318 3.894082 3.409271 2.123040 1.085111 24 H 3.901931 3.393832 2.174042 1.086539 2.130202 25 H 3.424281 2.135486 1.086303 2.176402 3.405655 26 H 2.167365 1.087357 2.139230 3.411863 3.896792 6 7 8 9 10 6 C 0.000000 7 C 1.415650 0.000000 8 C 2.465497 1.416753 0.000000 9 C 2.846629 2.464785 1.445111 0.000000 10 C 2.451794 2.818112 2.455909 1.398541 0.000000 11 H 3.436947 3.906318 3.440155 2.148014 1.088255 12 C 4.276343 3.767292 2.481167 1.429780 2.464498 13 C 5.108336 4.257680 2.841941 2.434674 3.712745 14 C 4.904215 3.749789 2.439144 2.813469 4.211950 15 C 3.794953 2.506269 1.431719 2.463560 3.743676 16 H 4.152826 2.745647 2.174701 3.446334 4.622684 17 H 5.874966 4.631476 3.422344 3.899995 5.298477 18 H 6.170235 5.344042 3.928201 3.423304 4.596463 19 H 4.892878 4.629337 3.457464 2.167948 2.680805 20 C 2.498380 1.492596 2.526274 3.842145 4.310497 21 O 3.494514 2.408058 3.071706 4.462358 5.112751 22 H 2.818116 2.206208 3.366838 4.582282 4.880761 23 H 2.183327 2.752425 4.160391 4.933920 4.626446 24 H 3.425652 4.630673 5.876765 6.151794 5.300151 25 H 3.929459 5.344756 6.174934 5.850525 4.599455 26 H 3.455956 4.631067 4.899500 4.080279 2.684652 11 12 13 14 15 11 H 0.000000 12 C 2.680433 0.000000 13 C 4.043676 1.368401 0.000000 14 C 4.837977 2.417401 1.423839 0.000000 15 C 4.609620 2.813434 2.433057 1.370909 0.000000 16 H 5.563978 3.896173 3.414331 2.129409 1.082946 17 H 5.905475 3.393370 2.173669 1.086604 2.128827 18 H 4.743406 2.134783 1.086435 2.177042 3.407334 19 H 2.435569 1.087343 2.139675 3.412560 3.900730 20 C 5.398701 5.007100 5.203620 4.331595 2.960919 21 O 6.185808 5.457307 5.423049 4.360726 3.059717 22 H 5.947670 5.794770 6.046870 5.196123 3.849226 23 H 5.567955 6.345212 6.990422 6.472753 5.164683 24 H 5.909466 7.557530 8.508103 8.313058 7.131907 25 H 4.749248 7.063654 8.273324 8.501157 7.594495 26 H 2.442487 5.023998 6.345933 6.890512 6.297916 16 17 18 19 20 16 H 0.000000 17 H 2.448350 0.000000 18 H 4.298103 2.494427 0.000000 19 H 4.983487 4.301863 2.474733 0.000000 20 C 2.607091 4.964849 6.260952 5.962514 0.000000 21 O 2.399867 4.796943 6.419821 6.470536 1.216207 22 H 3.457055 5.804275 7.100466 6.707735 1.112012 23 H 5.081932 7.282783 8.075700 7.045013 2.556147 24 H 7.273519 9.248819 9.552176 7.975104 4.907089 25 H 8.069312 9.553057 9.193572 7.138588 6.216911 26 H 7.041869 7.976728 7.139301 4.877524 5.939252 21 22 23 24 25 21 O 0.000000 22 H 2.014551 0.000000 23 H 3.384452 2.240484 0.000000 24 H 5.764530 4.585150 2.438308 0.000000 25 H 7.165530 6.155386 4.291467 2.494849 0.000000 26 H 6.871737 6.196744 4.981322 4.301703 2.474284 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9693852 0.4443784 0.3071896 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1330991289 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000057 0.000258 0.000223 Rot= 1.000000 -0.000041 -0.000005 -0.000118 Ang= -0.01 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) = -652.841166769 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022289 -0.000018814 -0.000028298 2 6 -0.000021563 0.000002878 0.000000487 3 6 0.000020794 -0.000000272 -0.000006055 4 6 -0.000002631 0.000005215 -0.000001049 5 6 0.000014749 0.000000435 0.000024554 6 6 0.000209817 -0.004606659 0.000257871 7 6 -0.001310443 0.004976572 -0.002172339 8 6 0.000000831 0.000003599 0.000040896 9 6 -0.000010383 -0.000000804 0.000011653 10 6 -0.000011688 0.000008652 -0.000003389 11 1 -0.000000129 -0.000000372 0.000002851 12 6 0.000010928 -0.000004571 -0.000015729 13 6 0.000004888 -0.000015977 0.000005735 14 6 0.000012832 0.000020387 0.000006072 15 6 -0.000008519 -0.000007036 -0.000030610 16 1 0.000025480 0.000010841 0.000010479 17 1 0.000002764 -0.000015541 0.000003499 18 1 -0.000008071 0.000008947 0.000012328 19 1 -0.000006140 0.000004268 -0.000003951 20 6 0.003216022 0.003294254 0.005809221 21 8 -0.002149859 -0.003679539 -0.003916125 22 1 -0.000001823 0.000013755 -0.000016810 23 1 -0.000007041 -0.000001338 0.000013810 24 1 0.000005603 0.000007446 -0.000005169 25 1 -0.000008597 -0.000007219 -0.000001838 26 1 -0.000000110 0.000000893 0.000001902 ------------------------------------------------------------------- Cartesian Forces: Max 0.005809221 RMS 0.001344427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006237050 RMS 0.000693829 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 40 out of 61 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= -2.21D-06 DEPred=-2.06D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 1.6864D+00 3.2920D-02 Trust test= 1.07D+00 RLast= 1.10D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00949 0.01365 0.01501 0.01654 0.01768 Eigenvalues --- 0.01851 0.01906 0.01976 0.02059 0.02061 Eigenvalues --- 0.02108 0.02152 0.02172 0.02182 0.02213 Eigenvalues --- 0.02327 0.02388 0.02450 0.02515 0.02600 Eigenvalues --- 0.02791 0.04938 0.13554 0.14050 0.14538 Eigenvalues --- 0.14572 0.15286 0.15764 0.15839 0.15972 Eigenvalues --- 0.16000 0.16182 0.18749 0.20567 0.20993 Eigenvalues --- 0.21288 0.22173 0.22229 0.22963 0.24117 Eigenvalues --- 0.24612 0.24824 0.28947 0.30132 0.31180 Eigenvalues --- 0.32801 0.34390 0.35009 0.35129 0.35141 Eigenvalues --- 0.35184 0.35193 0.35234 0.35281 0.35730 Eigenvalues --- 0.36090 0.37342 0.38224 0.39169 0.39751 Eigenvalues --- 0.40667 0.41427 0.44189 0.45939 0.48409 Eigenvalues --- 0.48603 0.49431 0.49916 0.51763 0.62417 Eigenvalues --- 0.843861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.21983918D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04559 -0.04559 Iteration 1 RMS(Cart)= 0.00025165 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70105 -0.00000 -0.00001 -0.00002 -0.00003 2.70102 R2 2.72881 0.00000 0.00001 -0.00000 0.00001 2.72882 R3 2.64244 0.00002 0.00000 0.00001 0.00001 2.64245 R4 2.58689 0.00001 0.00001 0.00004 0.00005 2.58694 R5 2.05481 0.00000 -0.00000 0.00000 0.00000 2.05481 R6 2.68993 -0.00000 -0.00002 -0.00002 -0.00004 2.68988 R7 2.05281 -0.00000 0.00000 -0.00001 -0.00001 2.05281 R8 2.59135 -0.00001 0.00001 -0.00000 0.00001 2.59136 R9 2.05326 0.00000 -0.00000 0.00001 0.00001 2.05327 R10 2.70668 0.00002 -0.00002 0.00001 -0.00002 2.70666 R11 2.05056 -0.00001 0.00000 -0.00001 -0.00001 2.05055 R12 2.67519 0.00004 -0.00000 0.00006 0.00005 2.67524 R13 2.67727 -0.00005 -0.00001 -0.00000 -0.00001 2.67726 R14 2.82060 -0.00001 0.00001 -0.00005 -0.00004 2.82056 R15 2.73086 -0.00002 0.00002 0.00001 0.00003 2.73089 R16 2.70556 0.00000 -0.00000 0.00002 0.00002 2.70558 R17 2.64286 -0.00001 -0.00000 -0.00004 -0.00004 2.64282 R18 2.70189 -0.00000 -0.00002 -0.00002 -0.00004 2.70185 R19 2.05650 0.00000 0.00000 0.00001 0.00001 2.05651 R20 2.58590 -0.00001 0.00002 -0.00003 -0.00001 2.58589 R21 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R22 2.69066 0.00001 -0.00002 0.00001 -0.00001 2.69065 R23 2.05307 0.00000 -0.00000 0.00000 0.00000 2.05307 R24 2.59064 -0.00002 0.00001 -0.00001 -0.00000 2.59064 R25 2.05338 -0.00000 -0.00000 -0.00001 -0.00001 2.05337 R26 2.04647 0.00002 -0.00000 0.00001 0.00001 2.04648 R27 2.29830 0.00003 -0.00001 0.00005 0.00004 2.29834 R28 2.10140 -0.00002 -0.00001 -0.00002 -0.00002 2.10137 A1 2.08246 -0.00000 -0.00001 -0.00002 -0.00003 2.08243 A2 2.12009 -0.00002 0.00001 -0.00008 -0.00007 2.12003 A3 2.08061 0.00002 -0.00000 0.00010 0.00009 2.08070 A4 2.11235 -0.00000 0.00000 -0.00001 -0.00001 2.11234 A5 2.06417 0.00000 0.00002 0.00003 0.00005 2.06422 A6 2.10666 -0.00000 -0.00002 -0.00002 -0.00004 2.10661 A7 2.09279 0.00001 0.00000 0.00003 0.00004 2.09282 A8 2.10188 -0.00001 -0.00002 -0.00010 -0.00011 2.10176 A9 2.08850 0.00001 0.00001 0.00007 0.00008 2.08857 A10 2.10949 -0.00000 -0.00000 -0.00003 -0.00003 2.10946 A11 2.08437 0.00001 0.00001 0.00008 0.00009 2.08446 A12 2.08929 -0.00001 -0.00001 -0.00005 -0.00006 2.08923 A13 2.11516 0.00000 -0.00000 0.00000 0.00000 2.11516 A14 2.07949 -0.00001 -0.00000 -0.00002 -0.00002 2.07946 A15 2.08836 0.00001 0.00000 0.00001 0.00002 2.08837 A16 2.05404 -0.00000 0.00001 0.00002 0.00003 2.05407 A17 2.08124 -0.00005 -0.00002 -0.00005 -0.00007 2.08117 A18 2.14786 0.00005 0.00001 0.00003 0.00004 2.14790 A19 2.11228 0.00005 0.00003 -0.00007 -0.00004 2.11223 A20 2.06647 0.00013 0.00004 0.00026 0.00031 2.06678 A21 2.10326 -0.00012 -0.00006 -0.00019 -0.00025 2.10301 A22 2.07540 0.00002 -0.00001 0.00011 0.00010 2.07550 A23 2.15114 -0.00004 0.00000 -0.00012 -0.00012 2.15102 A24 2.05629 0.00002 0.00001 0.00001 0.00002 2.05630 A25 2.08476 -0.00001 -0.00001 -0.00005 -0.00006 2.08470 A26 2.08253 -0.00002 -0.00002 -0.00002 -0.00003 2.08249 A27 2.11588 0.00003 0.00003 0.00007 0.00009 2.11598 A28 2.13050 0.00001 0.00001 -0.00003 -0.00002 2.13048 A29 2.07646 -0.00000 -0.00001 -0.00001 -0.00002 2.07643 A30 2.07620 0.00000 -0.00000 0.00004 0.00004 2.07624 A31 2.11050 0.00000 0.00001 0.00001 0.00002 2.11053 A32 2.06448 0.00001 0.00001 0.00005 0.00006 2.06454 A33 2.10821 -0.00001 -0.00002 -0.00007 -0.00009 2.10812 A34 2.09309 0.00001 0.00001 0.00001 0.00002 2.09311 A35 2.10130 -0.00002 -0.00002 -0.00012 -0.00014 2.10116 A36 2.08879 0.00001 0.00001 0.00011 0.00012 2.08891 A37 2.11257 -0.00001 -0.00001 -0.00001 -0.00002 2.11254 A38 2.08311 0.00001 0.00002 0.00003 0.00005 2.08316 A39 2.08750 0.00000 -0.00001 -0.00002 -0.00002 2.08747 A40 2.11138 -0.00001 0.00001 -0.00001 -0.00000 2.11138 A41 2.07818 -0.00002 0.00003 -0.00009 -0.00006 2.07812 A42 2.09346 0.00003 -0.00003 0.00010 0.00007 2.09353 A43 2.18480 0.00003 -0.00002 -0.00010 -0.00012 2.18468 A44 2.00714 0.00011 -0.00001 0.00016 0.00015 2.00729 A45 2.09024 0.00008 0.00003 -0.00006 -0.00003 2.09021 D1 0.00070 -0.00004 0.00001 0.00003 0.00004 0.00074 D2 3.13688 0.00001 0.00004 0.00001 0.00004 3.13693 D3 -3.13349 -0.00014 -0.00004 0.00018 0.00015 -3.13334 D4 0.00270 -0.00009 -0.00001 0.00016 0.00015 0.00285 D5 -0.01076 0.00006 -0.00001 -0.00005 -0.00006 -0.01081 D6 3.14084 0.00016 0.00002 -0.00005 -0.00003 3.14081 D7 3.12360 0.00016 0.00004 -0.00020 -0.00016 3.12344 D8 -0.00799 0.00026 0.00007 -0.00020 -0.00013 -0.00812 D9 3.11693 0.00031 0.00002 0.00006 0.00008 3.11701 D10 -0.01613 0.00005 0.00005 -0.00009 -0.00004 -0.01617 D11 -0.01726 0.00021 -0.00003 0.00021 0.00018 -0.01708 D12 3.13287 -0.00005 0.00000 0.00006 0.00007 3.13293 D13 0.00621 -0.00001 -0.00005 0.00012 0.00008 0.00629 D14 3.13980 0.00002 0.00003 0.00007 0.00011 3.13991 D15 -3.12984 -0.00005 -0.00007 0.00014 0.00007 -3.12977 D16 0.00374 -0.00003 0.00001 0.00010 0.00010 0.00385 D17 -0.00269 0.00003 0.00007 -0.00026 -0.00019 -0.00288 D18 3.12990 0.00000 0.00001 -0.00019 -0.00018 3.12972 D19 -3.13634 0.00000 -0.00001 -0.00021 -0.00022 -3.13656 D20 -0.00375 -0.00002 -0.00007 -0.00014 -0.00021 -0.00395 D21 -0.00792 -0.00000 -0.00007 0.00024 0.00017 -0.00775 D22 3.11308 -0.00005 -0.00005 0.00017 0.00012 3.11320 D23 -3.14049 0.00002 -0.00000 0.00017 0.00016 -3.14032 D24 -0.01948 -0.00003 0.00001 0.00010 0.00011 -0.01937 D25 0.01443 -0.00004 0.00003 -0.00008 -0.00005 0.01437 D26 -3.13758 -0.00015 0.00000 -0.00008 -0.00008 -3.13766 D27 -3.10647 0.00001 0.00002 -0.00002 0.00000 -3.10647 D28 0.02471 -0.00009 -0.00002 -0.00001 -0.00003 0.02468 D29 0.04928 -0.00073 -0.00012 0.00009 -0.00003 0.04925 D30 3.13913 0.00088 -0.00000 0.00020 0.00020 3.13933 D31 -3.08174 -0.00063 -0.00009 0.00009 0.00000 -3.08174 D32 0.00810 0.00098 0.00003 0.00020 0.00023 0.00833 D33 -0.06442 0.00073 0.00012 0.00001 0.00013 -0.06429 D34 3.10672 0.00064 0.00012 0.00006 0.00018 3.10690 D35 3.13000 -0.00092 -0.00000 -0.00011 -0.00011 3.12989 D36 0.01796 -0.00101 -0.00001 -0.00006 -0.00007 0.01789 D37 -2.19912 -0.00624 0.00000 0.00000 -0.00000 -2.19912 D38 0.89375 -0.00080 0.00014 -0.00005 0.00009 0.89384 D39 0.89101 -0.00463 0.00012 0.00011 0.00023 0.89124 D40 -2.29931 0.00080 0.00026 0.00007 0.00032 -2.29899 D41 0.03871 -0.00027 -0.00008 -0.00001 -0.00008 0.03863 D42 -3.10837 -0.00016 -0.00006 0.00002 -0.00005 -3.10842 D43 -3.13082 -0.00018 -0.00007 -0.00006 -0.00013 -3.13095 D44 0.00528 -0.00007 -0.00006 -0.00003 -0.00009 0.00519 D45 3.10903 0.00014 0.00005 -0.00011 -0.00005 3.10897 D46 -0.05191 0.00009 -0.00001 -0.00009 -0.00010 -0.05201 D47 -0.00332 0.00005 0.00005 -0.00006 -0.00001 -0.00333 D48 3.11893 -0.00001 -0.00001 -0.00005 -0.00006 3.11887 D49 0.00181 -0.00020 0.00003 -0.00011 -0.00007 0.00173 D50 3.13487 0.00005 -0.00000 0.00004 0.00004 3.13491 D51 -3.13419 -0.00031 0.00002 -0.00013 -0.00011 -3.13430 D52 -0.00113 -0.00005 -0.00002 0.00002 0.00000 -0.00113 D53 -0.00365 0.00005 0.00004 0.00011 0.00015 -0.00350 D54 3.13863 -0.00000 0.00001 0.00019 0.00020 3.13883 D55 3.13235 0.00015 0.00006 0.00014 0.00019 3.13255 D56 -0.00855 0.00010 0.00003 0.00021 0.00024 -0.00831 D57 -0.00013 0.00001 -0.00001 -0.00010 -0.00011 -0.00024 D58 -3.14038 -0.00002 0.00001 0.00013 0.00014 -3.14024 D59 3.14076 0.00006 0.00002 -0.00018 -0.00016 3.14060 D60 0.00051 0.00003 0.00004 0.00005 0.00009 0.00060 D61 0.00222 -0.00003 0.00000 0.00000 0.00001 0.00223 D62 -3.13451 -0.00001 -0.00000 -0.00024 -0.00024 -3.13475 D63 -3.14071 -0.00001 -0.00002 -0.00023 -0.00024 -3.14095 D64 0.00575 0.00001 -0.00002 -0.00046 -0.00049 0.00526 D65 -0.00041 0.00001 -0.00002 0.00008 0.00005 -0.00035 D66 -3.12249 0.00006 0.00004 0.00007 0.00011 -3.12238 D67 3.13631 -0.00001 -0.00002 0.00032 0.00030 3.13661 D68 0.01423 0.00004 0.00005 0.00030 0.00035 0.01458 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-8.047502D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.444 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3689 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4234 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3713 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4323 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0851 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4156 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4168 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.4926 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4317 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3985 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4298 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3684 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4238 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3709 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0829 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2162 -DE/DX = 0.0 ! ! R28 R(20,22) 1.112 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3162 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.4724 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.21 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0288 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.268 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7025 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9079 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.4286 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.662 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8648 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4254 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.7078 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1897 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.1459 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.6539 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.6876 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2463 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.0634 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 121.0246 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 118.4003 -DE/DX = 0.0001 ! ! A21 A(8,7,20) 120.508 -DE/DX = -0.0001 ! ! A22 A(7,8,9) 118.9115 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.2511 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.8166 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.448 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.32 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.2312 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.0687 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9721 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9574 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.923 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2857 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7913 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.9255 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.3959 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.6786 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.0411 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3535 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.6048 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9732 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.0711 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.9465 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.1796 -DE/DX = 0.0 ! ! A44 A(7,20,22) 115.0006 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 119.7618 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0399 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.7301 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.5356 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.1546 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) -0.6163 -DE/DX = 0.0001 ! ! D6 D(2,1,6,7) 179.9568 -DE/DX = 0.0002 ! ! D7 D(10,1,6,5) 178.9689 -DE/DX = 0.0002 ! ! D8 D(10,1,6,7) -0.458 -DE/DX = 0.0003 ! ! D9 D(2,1,10,9) 178.5871 -DE/DX = 0.0003 ! ! D10 D(2,1,10,11) -0.9241 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.9889 -DE/DX = 0.0002 ! ! D12 D(6,1,10,11) 179.4999 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.356 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.8971 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.3267 -DE/DX = -0.0001 ! ! D16 D(26,2,3,25) 0.2144 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1544 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.3299 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.6991 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.2147 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.4537 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.3666 -DE/DX = -0.0001 ! ! D23 D(24,4,5,6) -179.9366 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.1163 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.8265 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7701 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) -177.9878 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.4155 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 2.8237 -DE/DX = -0.0007 ! ! D30 D(1,6,7,20) 179.8588 -DE/DX = 0.0009 ! ! D31 D(5,6,7,8) -176.5708 -DE/DX = -0.0006 ! ! D32 D(5,6,7,20) 0.4644 -DE/DX = 0.001 ! ! D33 D(6,7,8,9) -3.6912 -DE/DX = 0.0007 ! ! D34 D(6,7,8,15) 178.0018 -DE/DX = 0.0006 ! ! D35 D(20,7,8,9) 179.3359 -DE/DX = -0.0009 ! ! D36 D(20,7,8,15) 1.029 -DE/DX = -0.001 ! ! D37 D(6,7,20,21) -126.0001 -DE/DX = -0.0062 ! ! D38 D(6,7,20,22) 51.2079 -DE/DX = -0.0008 ! ! D39 D(8,7,20,21) 51.0509 -DE/DX = -0.0046 ! ! D40 D(8,7,20,22) -131.741 -DE/DX = 0.0008 ! ! D41 D(7,8,9,10) 2.2181 -DE/DX = -0.0003 ! ! D42 D(7,8,9,12) -178.0965 -DE/DX = -0.0002 ! ! D43 D(15,8,9,10) -179.3827 -DE/DX = -0.0002 ! ! D44 D(15,8,9,12) 0.3027 -DE/DX = -0.0001 ! ! D45 D(7,8,15,14) 178.134 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) -2.9742 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) -0.1903 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.7014 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.1035 -DE/DX = -0.0002 ! ! D50 D(8,9,10,11) 179.6147 -DE/DX = 0.0001 ! ! D51 D(12,9,10,1) -179.5758 -DE/DX = -0.0003 ! ! D52 D(12,9,10,11) -0.0646 -DE/DX = -0.0001 ! ! D53 D(8,9,12,13) -0.2091 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.8303 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.4705 -DE/DX = 0.0002 ! ! D56 D(10,9,12,19) -0.49 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) -0.0073 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9302 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.9522 -DE/DX = 0.0001 ! ! D60 D(19,12,13,18) 0.0293 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.1272 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.5943 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9493 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.3292 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0234 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.9055 -DE/DX = 0.0001 ! ! D67 D(17,14,15,8) 179.6975 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.8154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00883953 RMS(Int)= 0.00576340 Iteration 2 RMS(Cart)= 0.00018792 RMS(Int)= 0.00575999 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00575999 Iteration 1 RMS(Cart)= 0.00377049 RMS(Int)= 0.00245900 Iteration 2 RMS(Cart)= 0.00161053 RMS(Int)= 0.00274334 Iteration 3 RMS(Cart)= 0.00068805 RMS(Int)= 0.00300995 Iteration 4 RMS(Cart)= 0.00029399 RMS(Int)= 0.00314322 Iteration 5 RMS(Cart)= 0.00012562 RMS(Int)= 0.00320317 Iteration 6 RMS(Cart)= 0.00005368 RMS(Int)= 0.00322930 Iteration 7 RMS(Cart)= 0.00002294 RMS(Int)= 0.00324056 Iteration 8 RMS(Cart)= 0.00000980 RMS(Int)= 0.00324538 Iteration 9 RMS(Cart)= 0.00000419 RMS(Int)= 0.00324745 Iteration 10 RMS(Cart)= 0.00000179 RMS(Int)= 0.00324833 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00324871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026195 0.018348 -0.001375 2 6 0 0.003919 0.094713 1.425587 3 6 0 1.190153 0.188564 2.102339 4 6 0 2.417575 0.219081 1.382218 5 6 0 2.431539 0.151558 0.012660 6 6 0 1.216263 0.039027 -0.737007 7 6 0 1.185514 -0.040998 -2.150226 8 6 0 -0.045296 -0.065934 -2.851702 9 6 0 -1.278560 -0.105105 -2.099400 10 6 0 -1.233102 -0.065030 -0.702332 11 1 0 -2.166780 -0.087751 -0.143729 12 6 0 -2.523529 -0.175196 -2.798933 13 6 0 -2.561231 -0.200556 -4.166560 14 6 0 -1.348637 -0.156416 -4.911507 15 6 0 -0.133300 -0.091702 -4.280504 16 1 0 0.777215 -0.041765 -4.864676 17 1 0 -1.389658 -0.170441 -5.997239 18 1 0 -3.512253 -0.252327 -4.689269 19 1 0 -3.441016 -0.206395 -2.216205 20 6 0 2.479618 0.004227 -2.892551 21 8 0 2.781856 0.844668 -3.718492 22 1 0 3.244675 -0.723428 -2.543624 23 1 0 3.381467 0.203019 -0.509303 24 1 0 3.353964 0.305022 1.926612 25 1 0 1.201482 0.247915 3.186958 26 1 0 -0.941795 0.082321 1.962077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429321 0.000000 3 C 2.435998 1.368924 0.000000 4 C 2.815427 2.417247 1.423401 0.000000 5 C 2.461381 2.809436 2.430878 1.371293 0.000000 6 C 1.444051 2.479857 2.843400 2.442679 1.432326 7 C 2.467655 3.768425 4.258759 3.750170 2.503544 8 C 2.851637 4.280587 5.112105 4.906429 3.792965 9 C 2.446502 3.756356 4.882151 5.088042 4.276857 10 C 1.398184 2.466531 3.715192 4.213491 3.740015 11 H 2.147936 2.684768 4.048477 4.841381 4.607197 12 C 3.755059 4.930254 6.160050 6.484750 5.706533 13 C 4.880891 6.159487 7.315968 7.466829 6.520553 14 C 5.088103 6.484692 7.467161 7.344135 6.215464 15 C 4.281884 5.710783 6.524627 6.218518 5.006878 16 H 4.929582 6.339086 6.983041 6.463939 5.153888 17 H 6.151834 7.557162 8.508082 8.312829 7.129103 18 H 5.848267 7.062249 8.272420 8.499885 7.589461 19 H 4.076394 5.022040 6.344567 6.888597 6.291492 20 C 3.825990 4.978312 5.161940 4.280615 2.909341 21 O 4.731270 5.894142 6.070096 5.151825 3.811117 22 H 4.208545 5.189074 5.161178 4.121244 2.821591 23 H 3.450254 3.894016 3.409214 2.123016 1.085106 24 H 3.901896 3.393827 2.174057 1.086543 2.130172 25 H 3.424231 2.135429 1.086301 2.176419 3.405656 26 H 2.167386 1.087359 2.139197 3.411789 3.896717 6 7 8 9 10 6 C 0.000000 7 C 1.415817 0.000000 8 C 2.464647 1.416892 0.000000 9 C 2.846232 2.465432 1.445141 0.000000 10 C 2.451820 2.818986 2.455743 1.398382 0.000000 11 H 3.437009 3.907185 3.440100 2.147996 1.088260 12 C 4.275918 3.767736 2.481201 1.429757 2.464361 13 C 5.107709 4.257835 2.841989 2.434647 3.712569 14 C 4.903403 3.749655 2.439197 2.813447 4.211752 15 C 3.794046 2.505978 1.431742 2.463537 3.743473 16 H 4.151740 2.744986 2.174666 3.446298 4.622448 17 H 5.874074 4.631174 3.422373 3.899969 5.298269 18 H 6.169613 5.344195 3.928255 3.423226 4.596224 19 H 4.892699 4.629956 3.457527 2.167975 2.680798 20 C 2.498729 1.492580 2.526219 3.842518 4.311165 21 O 3.462570 2.406693 3.094077 4.473311 5.103397 22 H 2.821287 2.204680 3.369142 4.586863 4.886136 23 H 2.183311 2.752159 4.159552 4.933478 4.626376 24 H 3.425695 4.630606 5.875786 6.151200 5.299949 25 H 3.929549 5.345022 6.174007 5.849856 4.599099 26 H 3.456030 4.631597 4.898791 4.079723 2.684334 11 12 13 14 15 11 H 0.000000 12 C 2.680490 0.000000 13 C 4.043697 1.368382 0.000000 14 C 4.837952 2.417373 1.423825 0.000000 15 C 4.609551 2.813400 2.433039 1.370911 0.000000 16 H 5.563862 3.896153 3.414352 2.129456 1.082954 17 H 5.905450 3.393353 2.173677 1.086597 2.128806 18 H 4.743345 2.134689 1.086438 2.177113 3.407376 19 H 2.435757 1.087348 2.139612 3.412506 3.900700 20 C 5.399398 5.007238 5.203383 4.330996 2.960229 21 O 6.175544 5.480221 5.462768 4.414343 3.113002 22 H 5.953774 5.799820 6.051103 5.198739 3.850525 23 H 5.567875 6.344638 6.989568 6.471667 5.163565 24 H 5.909247 7.556872 8.507167 8.311874 7.130686 25 H 4.748825 7.062975 8.272446 8.500101 7.593416 26 H 2.442116 5.023486 6.345296 6.889751 6.297123 16 17 18 19 20 16 H 0.000000 17 H 2.448386 0.000000 18 H 4.298213 2.494574 0.000000 19 H 4.983470 4.301811 2.474516 0.000000 20 C 2.605680 4.963959 6.260713 5.962861 0.000000 21 O 2.473477 4.860521 6.462323 6.487352 1.216498 22 H 3.455475 5.806056 7.105055 6.713642 1.112000 23 H 5.080485 7.281521 8.074827 7.044672 2.555919 24 H 7.271966 9.247455 9.551202 7.974725 4.907065 25 H 8.068006 9.551885 9.192632 7.138162 6.217190 26 H 7.040948 7.975912 7.138603 4.877244 5.939662 21 22 23 24 25 21 O 0.000000 22 H 2.013316 0.000000 23 H 3.327182 2.239527 0.000000 24 H 5.699625 4.588318 2.438205 0.000000 25 H 7.109074 6.160984 4.291468 2.494978 0.000000 26 H 6.834882 6.202992 4.981253 4.301674 2.474144 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9683222 0.4446399 0.3076143 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1003759476 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.03D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001528 -0.007277 0.003764 Rot= 0.999998 -0.001084 0.000496 -0.001319 Ang= -0.20 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) = -652.839701897 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191801 0.000014237 -0.000233167 2 6 0.000106490 0.000002561 0.000016172 3 6 -0.000023317 0.000007438 -0.000005459 4 6 0.000081519 0.000001701 -0.000052774 5 6 0.000160426 -0.000247901 0.000119205 6 6 0.000966108 -0.005048068 -0.000157057 7 6 -0.004702139 0.005153509 -0.003987660 8 6 0.000205796 -0.000637791 0.000707448 9 6 -0.000041424 0.000109433 -0.000021886 10 6 -0.000107933 0.000142141 0.000051782 11 1 0.000014877 -0.000077712 -0.000005633 12 6 0.000027608 0.000001926 -0.000059736 13 6 -0.000004172 -0.000038076 0.000076756 14 6 0.000272853 0.000038309 -0.000255951 15 6 -0.000097792 -0.000165358 0.000373889 16 1 0.000323095 0.000012242 -0.000208413 17 1 -0.000015566 0.000053905 -0.000005768 18 1 0.000026928 -0.000009314 -0.000019117 19 1 -0.000001077 0.000004159 -0.000005567 20 6 0.007877972 0.008795578 0.012363951 21 8 -0.003975746 -0.005853291 -0.006214697 22 1 -0.000891575 -0.002326627 -0.002480032 23 1 -0.000003863 0.000048030 0.000039791 24 1 -0.000002868 0.000034423 -0.000006105 25 1 -0.000000623 -0.000003554 0.000003290 26 1 -0.000003778 -0.000011902 -0.000033262 ------------------------------------------------------------------- Cartesian Forces: Max 0.012363951 RMS 0.002496304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009788883 RMS 0.001182651 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00951 0.01365 0.01504 0.01654 0.01768 Eigenvalues --- 0.01851 0.01906 0.01976 0.02059 0.02061 Eigenvalues --- 0.02109 0.02152 0.02173 0.02182 0.02214 Eigenvalues --- 0.02327 0.02388 0.02450 0.02516 0.02599 Eigenvalues --- 0.02791 0.04969 0.13553 0.14050 0.14537 Eigenvalues --- 0.14571 0.15285 0.15764 0.15838 0.15972 Eigenvalues --- 0.16000 0.16182 0.18746 0.20563 0.20982 Eigenvalues --- 0.21284 0.22171 0.22225 0.22962 0.24115 Eigenvalues --- 0.24609 0.24825 0.28937 0.30129 0.31176 Eigenvalues --- 0.32801 0.34388 0.35009 0.35129 0.35141 Eigenvalues --- 0.35184 0.35193 0.35234 0.35281 0.35729 Eigenvalues --- 0.36090 0.37341 0.38221 0.39169 0.39748 Eigenvalues --- 0.40666 0.41427 0.44186 0.45935 0.48409 Eigenvalues --- 0.48600 0.49431 0.49914 0.51753 0.62358 Eigenvalues --- 0.843861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.97418338D-04 EMin= 9.50554129D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01499756 RMS(Int)= 0.00063061 Iteration 2 RMS(Cart)= 0.00058910 RMS(Int)= 0.00014105 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00014105 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70102 0.00001 0.00000 0.00001 0.00001 2.70103 R2 2.72886 0.00017 0.00000 -0.00021 -0.00021 2.72865 R3 2.64218 0.00030 0.00000 0.00067 0.00067 2.64285 R4 2.58689 0.00007 0.00000 0.00051 0.00051 2.58740 R5 2.05481 -0.00001 0.00000 0.00004 0.00004 2.05485 R6 2.68984 0.00007 0.00000 0.00061 0.00061 2.69045 R7 2.05281 0.00000 0.00000 0.00001 0.00001 2.05282 R8 2.59137 -0.00008 0.00000 -0.00046 -0.00046 2.59091 R9 2.05327 -0.00000 0.00000 0.00001 0.00001 2.05328 R10 2.70670 0.00015 0.00000 -0.00020 -0.00020 2.70651 R11 2.05055 -0.00002 0.00000 0.00073 0.00073 2.05129 R12 2.67551 -0.00062 0.00000 -0.00338 -0.00337 2.67213 R13 2.67754 -0.00113 0.00000 -0.00382 -0.00381 2.67373 R14 2.82057 0.00080 0.00000 0.00531 0.00531 2.82588 R15 2.73092 -0.00035 0.00000 0.00003 0.00003 2.73095 R16 2.70560 -0.00017 0.00000 0.00026 0.00026 2.70586 R17 2.64256 0.00009 0.00000 0.00029 0.00029 2.64285 R18 2.70185 0.00004 0.00000 0.00010 0.00010 2.70195 R19 2.05651 -0.00001 0.00000 -0.00003 -0.00003 2.05648 R20 2.58587 0.00018 0.00000 -0.00005 -0.00005 2.58582 R21 2.05479 -0.00000 0.00000 0.00005 0.00005 2.05484 R22 2.69064 0.00017 0.00000 0.00076 0.00076 2.69139 R23 2.05307 -0.00001 0.00000 0.00003 0.00003 2.05310 R24 2.59065 -0.00018 0.00000 -0.00067 -0.00067 2.58998 R25 2.05337 0.00001 0.00000 -0.00013 -0.00013 2.05324 R26 2.04649 0.00038 0.00000 0.00120 0.00120 2.04769 R27 2.29885 -0.00081 0.00000 -0.00218 -0.00218 2.29667 R28 2.10138 0.00013 0.00000 0.00136 0.00136 2.10274 A1 2.08253 -0.00023 0.00000 -0.00243 -0.00243 2.08010 A2 2.11985 0.00008 0.00000 0.00200 0.00200 2.12185 A3 2.08077 0.00015 0.00000 0.00043 0.00043 2.08120 A4 2.11235 0.00008 0.00000 0.00000 0.00000 2.11236 A5 2.06422 -0.00007 0.00000 0.00037 0.00037 2.06458 A6 2.10660 -0.00001 0.00000 -0.00037 -0.00037 2.10623 A7 2.09278 0.00008 0.00000 0.00161 0.00161 2.09438 A8 2.10178 -0.00004 0.00000 -0.00122 -0.00122 2.10057 A9 2.08859 -0.00004 0.00000 -0.00038 -0.00038 2.08821 A10 2.10947 -0.00004 0.00000 -0.00128 -0.00128 2.10820 A11 2.08445 0.00002 0.00000 0.00053 0.00053 2.08498 A12 2.08923 0.00002 0.00000 0.00075 0.00075 2.08998 A13 2.11526 -0.00008 0.00000 -0.00099 -0.00099 2.11426 A14 2.07944 0.00000 0.00000 0.00259 0.00259 2.08203 A15 2.08832 0.00008 0.00000 -0.00160 -0.00160 2.08671 A16 2.05388 0.00020 0.00000 0.00313 0.00313 2.05701 A17 2.08173 -0.00051 0.00000 -0.00095 -0.00094 2.08079 A18 2.14754 0.00032 0.00000 -0.00217 -0.00217 2.14537 A19 2.11068 0.00057 0.00000 0.00241 0.00237 2.11305 A20 2.06677 -0.00002 0.00000 0.00071 0.00066 2.06743 A21 2.10304 -0.00042 0.00000 -0.00187 -0.00193 2.10111 A22 2.07609 0.00033 0.00000 0.00020 0.00021 2.07629 A23 2.15050 -0.00072 0.00000 -0.00202 -0.00203 2.14847 A24 2.05620 0.00039 0.00000 0.00189 0.00189 2.05809 A25 2.08468 -0.00032 0.00000 -0.00060 -0.00061 2.08408 A26 2.08257 -0.00024 0.00000 -0.00200 -0.00200 2.08057 A27 2.11591 0.00055 0.00000 0.00261 0.00261 2.11853 A28 2.13014 -0.00016 0.00000 -0.00082 -0.00083 2.12931 A29 2.07658 0.00008 0.00000 0.00035 0.00035 2.07693 A30 2.07639 0.00008 0.00000 0.00053 0.00053 2.07692 A31 2.11052 -0.00004 0.00000 0.00044 0.00044 2.11096 A32 2.06454 0.00003 0.00000 0.00034 0.00034 2.06488 A33 2.10812 0.00001 0.00000 -0.00077 -0.00077 2.10735 A34 2.09309 0.00011 0.00000 0.00116 0.00116 2.09425 A35 2.10117 -0.00002 0.00000 -0.00109 -0.00110 2.10008 A36 2.08892 -0.00009 0.00000 -0.00007 -0.00007 2.08885 A37 2.11255 -0.00020 0.00000 -0.00134 -0.00134 2.11121 A38 2.08315 0.00009 0.00000 0.00036 0.00036 2.08352 A39 2.08747 0.00012 0.00000 0.00099 0.00099 2.08846 A40 2.11143 -0.00001 0.00000 -0.00015 -0.00015 2.11128 A41 2.07808 0.00001 0.00000 0.00003 0.00003 2.07811 A42 2.09353 0.00000 0.00000 0.00012 0.00012 2.09365 A43 2.18220 0.00010 0.00000 -0.00205 -0.00301 2.17919 A44 2.00493 0.00106 0.00000 0.00623 0.00526 2.01020 A45 2.08770 0.00029 0.00000 0.00566 0.00469 2.09240 D1 0.00144 -0.00005 0.00000 -0.00175 -0.00175 -0.00031 D2 3.13682 0.00001 0.00000 -0.00072 -0.00072 3.13611 D3 -3.13092 -0.00018 0.00000 -0.00238 -0.00238 -3.13330 D4 0.00446 -0.00012 0.00000 -0.00134 -0.00134 0.00312 D5 -0.01192 0.00010 0.00000 0.00359 0.00360 -0.00832 D6 3.13808 0.00020 0.00000 0.00136 0.00135 3.13943 D7 3.12065 0.00023 0.00000 0.00421 0.00422 3.12487 D8 -0.01254 0.00033 0.00000 0.00198 0.00197 -0.01056 D9 3.11187 0.00043 0.00000 0.00564 0.00563 3.11750 D10 -0.01702 0.00004 0.00000 0.00032 0.00032 -0.01670 D11 -0.02050 0.00030 0.00000 0.00503 0.00502 -0.01548 D12 3.13379 -0.00009 0.00000 -0.00029 -0.00029 3.13350 D13 0.00642 -0.00002 0.00000 -0.00003 -0.00003 0.00639 D14 3.13960 0.00001 0.00000 0.00072 0.00072 3.14032 D15 -3.12881 -0.00008 0.00000 -0.00110 -0.00109 -3.12990 D16 0.00436 -0.00005 0.00000 -0.00034 -0.00034 0.00402 D17 -0.00343 0.00004 0.00000 -0.00016 -0.00016 -0.00359 D18 3.12960 -0.00001 0.00000 0.00038 0.00038 3.12998 D19 -3.13666 0.00000 0.00000 -0.00090 -0.00090 -3.13756 D20 -0.00364 -0.00004 0.00000 -0.00036 -0.00036 -0.00400 D21 -0.00765 0.00002 0.00000 0.00219 0.00219 -0.00546 D22 3.11414 -0.00009 0.00000 0.00155 0.00155 3.11569 D23 -3.14065 0.00006 0.00000 0.00165 0.00165 -3.13900 D24 -0.01886 -0.00005 0.00000 0.00101 0.00101 -0.01785 D25 0.01510 -0.00009 0.00000 -0.00385 -0.00385 0.01125 D26 -3.13524 -0.00020 0.00000 -0.00151 -0.00151 -3.13675 D27 -3.10660 0.00003 0.00000 -0.00325 -0.00326 -3.10985 D28 0.02625 -0.00008 0.00000 -0.00092 -0.00092 0.02533 D29 0.06157 -0.00097 0.00000 -0.00981 -0.00982 0.05176 D30 3.12461 0.00095 0.00000 0.00821 0.00823 3.13283 D31 -3.07114 -0.00085 0.00000 -0.01220 -0.01221 -3.08335 D32 -0.00811 0.00106 0.00000 0.00582 0.00584 -0.00227 D33 -0.07663 0.00096 0.00000 0.01070 0.01071 -0.06593 D34 3.09620 0.00081 0.00000 0.00773 0.00774 3.10394 D35 -3.13803 -0.00101 0.00000 -0.00782 -0.00781 3.13735 D36 0.03480 -0.00117 0.00000 -0.01078 -0.01077 0.02403 D37 -2.09440 -0.00979 0.00000 0.00000 0.00000 -2.09440 D38 0.90743 0.00234 0.00000 0.08239 0.08242 0.98985 D39 0.96899 -0.00784 0.00000 0.01814 0.01812 0.98711 D40 -2.31237 0.00429 0.00000 0.10052 0.10054 -2.21183 D41 0.04313 -0.00037 0.00000 -0.00386 -0.00385 0.03927 D42 -3.10568 -0.00021 0.00000 -0.00267 -0.00267 -3.10835 D43 -3.12801 -0.00025 0.00000 -0.00112 -0.00111 -3.12913 D44 0.00636 -0.00009 0.00000 0.00007 0.00007 0.00643 D45 3.10657 0.00023 0.00000 0.00266 0.00266 3.10923 D46 -0.05356 0.00013 0.00000 0.00291 0.00291 -0.05065 D47 -0.00412 0.00008 0.00000 -0.00024 -0.00025 -0.00436 D48 3.11894 -0.00002 0.00000 -0.00000 -0.00000 3.11894 D49 0.00512 -0.00027 0.00000 -0.00407 -0.00406 0.00105 D50 3.13401 0.00012 0.00000 0.00125 0.00125 3.13526 D51 -3.12911 -0.00043 0.00000 -0.00526 -0.00526 -3.13437 D52 -0.00022 -0.00004 0.00000 0.00005 0.00006 -0.00017 D53 -0.00422 0.00004 0.00000 0.00058 0.00057 -0.00364 D54 3.13894 -0.00002 0.00000 0.00068 0.00067 3.13962 D55 3.13003 0.00020 0.00000 0.00177 0.00177 3.13179 D56 -0.01000 0.00014 0.00000 0.00187 0.00187 -0.00813 D57 -0.00039 0.00001 0.00000 -0.00103 -0.00103 -0.00142 D58 -3.13992 -0.00001 0.00000 0.00041 0.00041 -3.13951 D59 3.13959 0.00007 0.00000 -0.00113 -0.00113 3.13846 D60 0.00007 0.00005 0.00000 0.00031 0.00030 0.00037 D61 0.00280 -0.00002 0.00000 0.00085 0.00085 0.00365 D62 -3.13460 0.00002 0.00000 -0.00023 -0.00022 -3.13483 D63 -3.14085 0.00001 0.00000 -0.00057 -0.00057 -3.14142 D64 0.00494 0.00004 0.00000 -0.00165 -0.00165 0.00329 D65 -0.00043 -0.00003 0.00000 -0.00021 -0.00021 -0.00064 D66 -3.12332 0.00007 0.00000 -0.00045 -0.00045 -3.12378 D67 3.13696 -0.00007 0.00000 0.00087 0.00087 3.13783 D68 0.01406 0.00003 0.00000 0.00063 0.00063 0.01469 Item Value Threshold Converged? Maximum Force 0.003620 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.112555 0.001800 NO RMS Displacement 0.015060 0.001200 NO Predicted change in Energy=-3.042365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029160 0.024227 0.002301 2 6 0 0.003574 0.095961 1.429449 3 6 0 1.191307 0.187083 2.104487 4 6 0 2.418875 0.219472 1.384059 5 6 0 2.430794 0.156184 0.014523 6 6 0 1.213552 0.049138 -0.732554 7 6 0 1.182266 -0.024444 -2.144324 8 6 0 -0.045499 -0.059057 -2.846652 9 6 0 -1.279935 -0.101307 -2.096407 10 6 0 -1.236160 -0.059233 -0.699192 11 1 0 -2.170020 -0.085423 -0.141075 12 6 0 -2.522033 -0.177853 -2.800463 13 6 0 -2.555069 -0.207076 -4.168107 14 6 0 -1.340743 -0.159327 -4.910770 15 6 0 -0.128205 -0.088249 -4.275845 16 1 0 0.784749 -0.035993 -4.857179 17 1 0 -1.378942 -0.176728 -5.996488 18 1 0 -3.504751 -0.263374 -4.692813 19 1 0 -3.441816 -0.210759 -2.221414 20 6 0 2.478640 0.014221 -2.888714 21 8 0 2.783199 0.856739 -3.709975 22 1 0 3.212070 -0.772357 -2.603186 23 1 0 3.379086 0.207218 -0.511249 24 1 0 3.355726 0.302864 1.928066 25 1 0 1.203335 0.242182 3.189326 26 1 0 -0.940952 0.081312 1.968015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429325 0.000000 3 C 2.436237 1.369193 0.000000 4 C 2.817845 2.418883 1.423723 0.000000 5 C 2.463521 2.810167 2.430068 1.371049 0.000000 6 C 1.443941 2.478003 2.840480 2.441693 1.432223 7 C 2.465344 3.765059 4.254083 3.746756 2.500414 8 C 2.850217 4.279192 5.109213 4.904042 3.790077 9 C 2.446379 3.757389 4.882389 5.088982 4.276896 10 C 1.398537 2.468226 3.716704 4.216265 3.741971 11 H 2.148456 2.687742 4.051584 4.845302 4.609781 12 C 3.756426 4.934148 6.162841 6.486960 5.706682 13 C 4.881191 6.162071 7.316839 7.466499 6.518066 14 C 5.088438 6.486195 7.466264 7.341871 6.211485 15 C 4.280770 5.709788 6.521162 6.214243 5.001548 16 H 4.927537 6.336351 6.977095 6.456677 5.145860 17 H 6.152054 7.558456 8.506723 8.309805 7.124407 18 H 5.848636 7.065377 8.274005 8.500050 7.587208 19 H 4.079994 5.029274 6.351184 6.894362 6.294570 20 C 3.827157 4.977868 5.159376 4.278117 2.907099 21 O 4.731113 5.892264 6.065519 5.146651 3.806160 22 H 4.234227 5.225951 5.212119 4.184615 2.885304 23 H 3.451573 3.895224 3.410111 2.124699 1.085494 24 H 3.904314 3.395343 2.174681 1.086549 2.130414 25 H 3.423985 2.134941 1.086304 2.176475 3.404912 26 H 2.167638 1.087380 2.139238 3.412994 3.897487 6 7 8 9 10 6 C 0.000000 7 C 1.414032 0.000000 8 C 2.462991 1.414875 0.000000 9 C 2.846086 2.463867 1.445159 0.000000 10 C 2.452335 2.817517 2.455455 1.398534 0.000000 11 H 3.437516 3.905708 3.440122 2.148448 1.088245 12 C 4.275788 3.765088 2.479811 1.429811 2.466349 13 C 5.105994 4.254025 2.840087 2.434973 3.714128 14 C 4.901567 3.746597 2.438911 2.815617 4.214065 15 C 3.791318 2.502956 1.431881 2.465077 3.744443 16 H 4.147728 2.741849 2.175330 3.448050 4.623145 17 H 5.872056 4.628406 3.422482 3.902067 5.300522 18 H 6.167957 5.340413 3.926382 3.423068 4.597519 19 H 4.894559 4.628477 3.456719 2.168257 2.684220 20 C 2.500138 1.495392 2.525553 3.842914 4.312672 21 O 3.461365 2.406394 3.096053 4.475546 5.104808 22 H 2.858005 2.211341 3.343625 4.570038 4.890858 23 H 2.182545 2.747110 4.153648 4.930962 4.626750 24 H 3.425228 4.627680 5.873437 6.152162 5.302737 25 H 3.926642 5.340352 6.171172 5.850093 4.600278 26 H 3.454851 4.629317 4.899241 4.082620 2.687172 11 12 13 14 15 11 H 0.000000 12 C 2.684177 0.000000 13 C 4.047228 1.368355 0.000000 14 C 4.841813 2.418508 1.424225 0.000000 15 C 4.611437 2.813396 2.432159 1.370558 0.000000 16 H 5.565496 3.896795 3.414451 2.129741 1.083588 17 H 5.909316 3.394295 2.174207 1.086530 2.129034 18 H 4.746735 2.134019 1.086453 2.177444 3.406699 19 H 2.441513 1.087374 2.139146 3.413179 3.900733 20 C 5.400879 5.005139 5.198466 4.325103 2.954704 21 O 6.177305 5.481156 5.462480 4.413750 3.112793 22 H 5.958252 5.768214 6.002367 5.140900 3.797792 23 H 5.569133 6.341292 6.982724 6.462733 5.153694 24 H 5.913204 7.558977 8.506519 8.309038 7.125957 25 H 4.751675 7.066284 8.274011 8.499711 7.590188 26 H 2.446767 5.030444 6.351420 6.894593 6.298817 16 17 18 19 20 16 H 0.000000 17 H 2.449365 0.000000 18 H 4.298665 2.495224 0.000000 19 H 4.984140 4.302069 2.472760 0.000000 20 C 2.597431 4.957385 6.255622 5.962190 0.000000 21 O 2.471204 4.860001 6.462115 6.488927 1.215344 22 H 3.393318 5.739918 7.052750 6.688449 1.112722 23 H 5.067232 7.271457 8.068094 7.044436 2.549586 24 H 7.263904 9.243682 9.551063 7.980512 4.904484 25 H 8.062186 9.551064 9.195095 7.145537 6.214574 26 H 7.040957 7.980710 7.145523 4.887837 5.940196 21 22 23 24 25 21 O 0.000000 22 H 2.015655 0.000000 23 H 3.317952 2.315957 0.000000 24 H 5.694039 4.659290 2.441302 0.000000 25 H 7.104506 6.214298 4.292944 2.495445 0.000000 26 H 6.834483 6.234759 4.982502 4.302571 2.472942 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9685440 0.4447748 0.3077389 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1802010227 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000799 0.003423 0.004255 Rot= 1.000000 -0.000301 0.000281 -0.000842 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.840012888 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025413 0.000167326 0.000083485 2 6 0.000138611 -0.000018726 0.000060035 3 6 -0.000129989 0.000046617 0.000023789 4 6 0.000013679 -0.000079480 -0.000012359 5 6 -0.000097987 0.000017757 -0.000002172 6 6 0.000378583 -0.004847693 0.000087935 7 6 -0.001719763 0.005446568 -0.002206726 8 6 0.000049670 -0.000140406 -0.000142327 9 6 0.000081665 0.000043119 -0.000008306 10 6 0.000026733 -0.000099890 0.000014392 11 1 0.000017662 0.000001425 -0.000011991 12 6 -0.000030481 0.000034708 0.000083861 13 6 -0.000021342 0.000092053 -0.000067146 14 6 -0.000013635 -0.000112485 -0.000028372 15 6 -0.000015339 -0.000042718 0.000040756 16 1 -0.000094230 -0.000011123 -0.000031242 17 1 -0.000019057 0.000072791 -0.000029798 18 1 0.000047780 -0.000042449 -0.000062426 19 1 0.000032428 -0.000023069 0.000028825 20 6 0.003861997 0.003064533 0.006514818 21 8 -0.002379381 -0.003516411 -0.004245415 22 1 -0.000135762 -0.000053109 -0.000119473 23 1 0.000013482 0.000018229 -0.000004792 24 1 -0.000037199 -0.000021924 0.000027132 25 1 0.000044356 0.000024153 0.000018812 26 1 0.000012932 -0.000019797 -0.000011294 ------------------------------------------------------------------- Cartesian Forces: Max 0.006514818 RMS 0.001450948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006502010 RMS 0.000724935 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.11D-04 DEPred=-3.04D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.6864D+00 4.0669D-01 Trust test= 1.02D+00 RLast= 1.36D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00948 0.01363 0.01475 0.01654 0.01769 Eigenvalues --- 0.01849 0.01908 0.01980 0.02056 0.02059 Eigenvalues --- 0.02108 0.02152 0.02172 0.02181 0.02213 Eigenvalues --- 0.02329 0.02387 0.02455 0.02510 0.02600 Eigenvalues --- 0.02787 0.04875 0.13576 0.14058 0.14538 Eigenvalues --- 0.14572 0.15286 0.15765 0.15841 0.15974 Eigenvalues --- 0.16000 0.16177 0.18753 0.20557 0.20988 Eigenvalues --- 0.21286 0.22171 0.22224 0.22961 0.24119 Eigenvalues --- 0.24612 0.24870 0.28945 0.30159 0.31158 Eigenvalues --- 0.32792 0.34391 0.35009 0.35129 0.35141 Eigenvalues --- 0.35184 0.35193 0.35234 0.35281 0.35734 Eigenvalues --- 0.36090 0.37343 0.38223 0.39175 0.39750 Eigenvalues --- 0.40668 0.41424 0.44193 0.45938 0.48417 Eigenvalues --- 0.48606 0.49443 0.49921 0.51773 0.62516 Eigenvalues --- 0.843621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.70826512D-06 EMin= 9.47773778D-03 Quartic linear search produced a step of 0.05112. Iteration 1 RMS(Cart)= 0.00133338 RMS(Int)= 0.00000819 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000763 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70103 0.00006 0.00000 0.00020 0.00020 2.70123 R2 2.72865 -0.00001 -0.00001 -0.00006 -0.00007 2.72859 R3 2.64285 -0.00000 0.00003 -0.00004 -0.00000 2.64285 R4 2.58740 -0.00010 0.00003 -0.00028 -0.00026 2.58714 R5 2.05485 -0.00002 0.00000 -0.00005 -0.00005 2.05481 R6 2.69045 -0.00002 0.00003 0.00007 0.00010 2.69054 R7 2.05282 0.00002 0.00000 0.00005 0.00005 2.05287 R8 2.59091 0.00005 -0.00002 0.00004 0.00001 2.59092 R9 2.05328 -0.00002 0.00000 -0.00006 -0.00006 2.05322 R10 2.70651 -0.00004 -0.00001 -0.00002 -0.00003 2.70648 R11 2.05129 0.00001 0.00004 0.00006 0.00010 2.05139 R12 2.67213 -0.00004 -0.00017 -0.00015 -0.00032 2.67181 R13 2.67373 0.00006 -0.00019 0.00010 -0.00009 2.67363 R14 2.82588 0.00008 0.00027 0.00020 0.00047 2.82635 R15 2.73095 -0.00001 0.00000 -0.00004 -0.00004 2.73091 R16 2.70586 0.00006 0.00001 0.00007 0.00008 2.70594 R17 2.64285 0.00008 0.00001 0.00017 0.00018 2.64302 R18 2.70195 0.00003 0.00001 0.00009 0.00009 2.70204 R19 2.05648 -0.00002 -0.00000 -0.00006 -0.00006 2.05642 R20 2.58582 0.00012 -0.00000 0.00023 0.00023 2.58604 R21 2.05484 -0.00001 0.00000 -0.00003 -0.00003 2.05481 R22 2.69139 -0.00005 0.00004 -0.00007 -0.00004 2.69136 R23 2.05310 -0.00001 0.00000 -0.00004 -0.00004 2.05306 R24 2.58998 0.00001 -0.00003 -0.00000 -0.00004 2.58994 R25 2.05324 0.00003 -0.00001 0.00009 0.00008 2.05333 R26 2.04769 -0.00006 0.00006 -0.00013 -0.00007 2.04762 R27 2.29667 -0.00017 -0.00011 -0.00022 -0.00034 2.29633 R28 2.10274 -0.00008 0.00007 -0.00023 -0.00016 2.10258 A1 2.08010 0.00004 -0.00012 0.00026 0.00013 2.08024 A2 2.12185 0.00006 0.00010 0.00023 0.00034 2.12219 A3 2.08120 -0.00010 0.00002 -0.00048 -0.00046 2.08074 A4 2.11236 0.00003 0.00000 0.00010 0.00010 2.11246 A5 2.06458 -0.00002 0.00002 -0.00018 -0.00016 2.06442 A6 2.10623 -0.00001 -0.00002 0.00008 0.00006 2.10629 A7 2.09438 -0.00006 0.00008 -0.00031 -0.00023 2.09415 A8 2.10057 0.00008 -0.00006 0.00056 0.00049 2.10106 A9 2.08821 -0.00002 -0.00002 -0.00024 -0.00026 2.08795 A10 2.10820 0.00004 -0.00007 0.00021 0.00014 2.10834 A11 2.08498 -0.00006 0.00003 -0.00045 -0.00042 2.08457 A12 2.08998 0.00002 0.00004 0.00023 0.00027 2.09025 A13 2.11426 0.00003 -0.00005 0.00014 0.00009 2.11435 A14 2.08203 -0.00002 0.00013 -0.00002 0.00011 2.08214 A15 2.08671 -0.00001 -0.00008 -0.00011 -0.00019 2.08652 A16 2.05701 -0.00008 0.00016 -0.00039 -0.00023 2.05677 A17 2.08079 0.00001 -0.00005 0.00025 0.00020 2.08099 A18 2.14537 0.00007 -0.00011 0.00015 0.00003 2.14541 A19 2.11305 0.00017 0.00012 0.00043 0.00054 2.11359 A20 2.06743 -0.00014 0.00003 -0.00011 -0.00008 2.06734 A21 2.10111 0.00006 -0.00010 -0.00015 -0.00026 2.10085 A22 2.07629 -0.00018 0.00001 -0.00062 -0.00061 2.07568 A23 2.14847 0.00022 -0.00010 0.00078 0.00067 2.14914 A24 2.05809 -0.00003 0.00010 -0.00014 -0.00004 2.05805 A25 2.08408 0.00006 -0.00003 0.00031 0.00028 2.08435 A26 2.08057 0.00000 -0.00010 0.00006 -0.00004 2.08053 A27 2.11853 -0.00006 0.00013 -0.00037 -0.00023 2.11829 A28 2.12931 0.00007 -0.00004 0.00021 0.00017 2.12948 A29 2.07693 -0.00003 0.00002 -0.00003 -0.00001 2.07691 A30 2.07692 -0.00004 0.00003 -0.00018 -0.00016 2.07677 A31 2.11096 0.00001 0.00002 0.00002 0.00004 2.11100 A32 2.06488 -0.00005 0.00002 -0.00032 -0.00030 2.06458 A33 2.10735 0.00004 -0.00004 0.00030 0.00026 2.10760 A34 2.09425 -0.00001 0.00006 -0.00010 -0.00004 2.09421 A35 2.10008 0.00009 -0.00006 0.00061 0.00055 2.10063 A36 2.08885 -0.00007 -0.00000 -0.00050 -0.00050 2.08835 A37 2.11121 -0.00001 -0.00007 0.00001 -0.00005 2.11116 A38 2.08352 -0.00001 0.00002 -0.00008 -0.00006 2.08346 A39 2.08846 0.00002 0.00005 0.00006 0.00011 2.08856 A40 2.11128 0.00005 -0.00001 0.00015 0.00014 2.11142 A41 2.07811 0.00005 0.00000 0.00038 0.00038 2.07850 A42 2.09365 -0.00010 0.00001 -0.00053 -0.00053 2.09312 A43 2.17919 0.00022 -0.00015 0.00030 0.00009 2.17928 A44 2.01020 0.00001 0.00027 -0.00055 -0.00034 2.00986 A45 2.09240 0.00006 0.00024 0.00026 0.00045 2.09284 D1 -0.00031 -0.00004 -0.00009 0.00001 -0.00008 -0.00039 D2 3.13611 0.00002 -0.00004 0.00031 0.00028 3.13638 D3 -3.13330 -0.00018 -0.00012 -0.00150 -0.00163 -3.13493 D4 0.00312 -0.00012 -0.00007 -0.00120 -0.00127 0.00185 D5 -0.00832 0.00007 0.00018 -0.00003 0.00016 -0.00817 D6 3.13943 0.00017 0.00007 0.00026 0.00033 3.13976 D7 3.12487 0.00020 0.00022 0.00145 0.00167 3.12653 D8 -0.01056 0.00030 0.00010 0.00174 0.00184 -0.00872 D9 3.11750 0.00033 0.00029 0.00041 0.00070 3.11820 D10 -0.01670 0.00007 0.00002 0.00109 0.00111 -0.01559 D11 -0.01548 0.00019 0.00026 -0.00111 -0.00085 -0.01633 D12 3.13350 -0.00006 -0.00001 -0.00043 -0.00044 3.13306 D13 0.00639 -0.00003 -0.00000 -0.00068 -0.00068 0.00571 D14 3.14032 0.00001 0.00004 -0.00024 -0.00021 3.14011 D15 -3.12990 -0.00009 -0.00006 -0.00099 -0.00105 -3.13095 D16 0.00402 -0.00004 -0.00002 -0.00056 -0.00057 0.00345 D17 -0.00359 0.00007 -0.00001 0.00142 0.00141 -0.00218 D18 3.12998 0.00003 0.00002 0.00081 0.00083 3.13081 D19 -3.13756 0.00002 -0.00005 0.00098 0.00093 -3.13663 D20 -0.00400 -0.00002 -0.00002 0.00037 0.00036 -0.00364 D21 -0.00546 -0.00004 0.00011 -0.00145 -0.00134 -0.00680 D22 3.11569 -0.00008 0.00008 -0.00085 -0.00077 3.11492 D23 -3.13900 0.00001 0.00008 -0.00085 -0.00076 -3.13976 D24 -0.01785 -0.00004 0.00005 -0.00024 -0.00019 -0.01804 D25 0.01125 -0.00003 -0.00020 0.00075 0.00056 0.01180 D26 -3.13675 -0.00014 -0.00008 0.00045 0.00038 -3.13638 D27 -3.10985 0.00001 -0.00017 0.00015 -0.00002 -3.10987 D28 0.02533 -0.00010 -0.00005 -0.00015 -0.00020 0.02513 D29 0.05176 -0.00080 -0.00050 -0.00213 -0.00264 0.04912 D30 3.13283 0.00091 0.00042 0.00087 0.00129 3.13413 D31 -3.08335 -0.00069 -0.00062 -0.00183 -0.00245 -3.08580 D32 -0.00227 0.00102 0.00030 0.00118 0.00148 -0.00079 D33 -0.06593 0.00080 0.00055 0.00187 0.00241 -0.06351 D34 3.10394 0.00069 0.00040 0.00116 0.00156 3.10550 D35 3.13735 -0.00093 -0.00040 -0.00120 -0.00160 3.13575 D36 0.02403 -0.00104 -0.00055 -0.00190 -0.00245 0.02158 D37 -2.09440 -0.00650 0.00000 0.00000 0.00000 -2.09440 D38 0.98985 -0.00069 0.00421 0.00011 0.00432 0.99417 D39 0.98711 -0.00481 0.00093 0.00300 0.00393 0.99104 D40 -2.21183 0.00101 0.00514 0.00311 0.00825 -2.20358 D41 0.03927 -0.00030 -0.00020 -0.00118 -0.00137 0.03790 D42 -3.10835 -0.00019 -0.00014 -0.00084 -0.00098 -3.10933 D43 -3.12913 -0.00019 -0.00006 -0.00049 -0.00055 -3.12968 D44 0.00643 -0.00008 0.00000 -0.00016 -0.00015 0.00628 D45 3.10923 0.00017 0.00014 0.00094 0.00107 3.11031 D46 -0.05065 0.00010 0.00015 0.00047 0.00062 -0.05003 D47 -0.00436 0.00006 -0.00001 0.00025 0.00024 -0.00413 D48 3.11894 -0.00001 -0.00000 -0.00022 -0.00022 3.11872 D49 0.00105 -0.00019 -0.00021 0.00082 0.00061 0.00167 D50 3.13526 0.00006 0.00006 0.00014 0.00020 3.13546 D51 -3.13437 -0.00031 -0.00027 0.00047 0.00020 -3.13417 D52 -0.00017 -0.00005 0.00000 -0.00021 -0.00021 -0.00037 D53 -0.00364 0.00004 0.00003 -0.00027 -0.00024 -0.00389 D54 3.13962 -0.00002 0.00003 -0.00071 -0.00067 3.13895 D55 3.13179 0.00015 0.00009 0.00007 0.00016 3.13196 D56 -0.00813 0.00009 0.00010 -0.00036 -0.00027 -0.00840 D57 -0.00142 0.00002 -0.00005 0.00061 0.00055 -0.00087 D58 -3.13951 -0.00003 0.00002 -0.00072 -0.00070 -3.14021 D59 3.13846 0.00009 -0.00006 0.00105 0.00099 3.13946 D60 0.00037 0.00003 0.00002 -0.00028 -0.00026 0.00011 D61 0.00365 -0.00005 0.00004 -0.00052 -0.00047 0.00318 D62 -3.13483 0.00001 -0.00001 0.00110 0.00109 -3.13374 D63 -3.14142 0.00001 -0.00003 0.00081 0.00078 -3.14065 D64 0.00329 0.00007 -0.00008 0.00242 0.00233 0.00562 D65 -0.00064 0.00000 -0.00001 0.00008 0.00007 -0.00057 D66 -3.12378 0.00007 -0.00002 0.00054 0.00052 -3.12326 D67 3.13783 -0.00006 0.00004 -0.00154 -0.00149 3.13633 D68 0.01469 0.00001 0.00003 -0.00108 -0.00104 0.01365 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.006133 0.001800 NO RMS Displacement 0.001333 0.001200 NO Predicted change in Energy=-2.033352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029181 0.025813 0.002600 2 6 0 0.003642 0.096771 1.429888 3 6 0 1.191253 0.187022 2.104985 4 6 0 2.418800 0.218429 1.384378 5 6 0 2.430610 0.156711 0.014763 6 6 0 1.213379 0.050680 -0.732444 7 6 0 1.182082 -0.021710 -2.144104 8 6 0 -0.045267 -0.058341 -2.846957 9 6 0 -1.279546 -0.100848 -2.096512 10 6 0 -1.235927 -0.058702 -0.699200 11 1 0 -2.169890 -0.085302 -0.141337 12 6 0 -2.521733 -0.178233 -2.800418 13 6 0 -2.554992 -0.207730 -4.168171 14 6 0 -1.340770 -0.160107 -4.910976 15 6 0 -0.128237 -0.088333 -4.276160 16 1 0 0.784309 -0.035718 -4.858032 17 1 0 -1.379209 -0.176698 -5.996742 18 1 0 -3.504395 -0.265316 -4.693202 19 1 0 -3.441217 -0.211954 -2.220968 20 6 0 2.478866 0.015231 -2.888371 21 8 0 2.785131 0.857686 -3.708799 22 1 0 3.208867 -0.775603 -2.606161 23 1 0 3.378899 0.207681 -0.511129 24 1 0 3.355571 0.300360 1.928684 25 1 0 1.203761 0.241749 3.189866 26 1 0 -0.940920 0.081879 1.968333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429428 0.000000 3 C 2.436282 1.369058 0.000000 4 C 2.817627 2.418648 1.423774 0.000000 5 C 2.463301 2.810044 2.430216 1.371055 0.000000 6 C 1.443905 2.478158 2.840789 2.441744 1.432206 7 C 2.465310 3.765127 4.254223 3.746641 2.500273 8 C 2.850845 4.279937 5.109884 4.904327 3.790205 9 C 2.446575 3.757809 4.882652 5.088840 4.276573 10 C 1.398535 2.468546 3.716858 4.216055 3.741609 11 H 2.148418 2.688148 4.051839 4.845217 4.609505 12 C 3.756509 4.934434 6.163007 6.486811 5.706412 13 C 4.881556 6.162597 7.317285 7.466660 6.518127 14 C 5.089013 6.486909 7.466950 7.342283 6.211810 15 C 4.281428 5.710573 6.521954 6.214756 5.001976 16 H 4.928619 6.337581 6.978453 6.457850 5.146986 17 H 6.152698 7.559226 8.507499 8.310351 7.124892 18 H 5.849139 7.066093 8.274604 8.500308 7.587314 19 H 4.079556 5.029028 6.350813 6.893733 6.293867 20 C 3.827287 4.978027 5.159560 4.277999 2.906980 21 O 4.731473 5.892519 6.065502 5.146192 3.805518 22 H 4.234720 5.227255 5.214624 4.187685 2.888622 23 H 3.451377 3.895152 3.410319 2.124818 1.085547 24 H 3.904065 3.394948 2.174443 1.086519 2.130559 25 H 3.424243 2.135141 1.086333 2.176385 3.404947 26 H 2.167607 1.087356 2.139133 3.412825 3.897339 6 7 8 9 10 6 C 0.000000 7 C 1.413862 0.000000 8 C 2.463177 1.414825 0.000000 9 C 2.845754 2.463360 1.445137 0.000000 10 C 2.451972 2.817070 2.455715 1.398628 0.000000 11 H 3.437209 3.905232 3.440223 2.148410 1.088212 12 C 4.275509 3.764770 2.479803 1.429860 2.466314 13 C 5.106037 4.254078 2.840184 2.435150 3.714284 14 C 4.901860 3.746934 2.439028 2.815753 4.214301 15 C 3.791725 2.503405 1.431923 2.465062 3.744662 16 H 4.148739 2.742959 2.175575 3.448148 4.623609 17 H 5.872482 4.628937 3.422653 3.902240 5.300793 18 H 6.168051 5.340442 3.926453 3.423420 4.597901 19 H 4.893868 4.627851 3.456580 2.168100 2.683761 20 C 2.500148 1.495643 2.525545 3.842678 4.312496 21 O 3.461264 2.406527 3.097261 4.476589 5.105522 22 H 2.859289 2.211268 3.340933 4.567372 4.889441 23 H 2.182455 2.746859 4.153526 4.930491 4.626332 24 H 3.425337 4.627676 5.873765 6.152031 5.302504 25 H 3.926973 5.340517 6.171982 5.850640 4.600781 26 H 3.454877 4.629256 4.899886 4.083017 2.687476 11 12 13 14 15 11 H 0.000000 12 C 2.683867 0.000000 13 C 4.047059 1.368475 0.000000 14 C 4.841744 2.418565 1.424206 0.000000 15 C 4.611411 2.813311 2.432089 1.370539 0.000000 16 H 5.565695 3.896665 3.414151 2.129374 1.083551 17 H 5.909255 3.394385 2.174190 1.086573 2.129118 18 H 4.746871 2.134442 1.086435 2.177101 3.406419 19 H 2.440733 1.087360 2.139396 3.413314 3.900633 20 C 5.400670 5.005113 5.198782 4.325655 2.955279 21 O 6.178045 5.482799 5.464709 4.416354 3.115215 22 H 5.956752 5.764925 5.998702 5.137139 3.794404 23 H 5.568810 6.340918 6.982664 6.462909 5.153940 24 H 5.913074 7.558847 8.506736 8.309548 7.126577 25 H 4.752410 7.066767 8.274719 8.500574 7.591095 26 H 2.447248 5.030668 6.351833 6.895167 6.299454 16 17 18 19 20 16 H 0.000000 17 H 2.448949 0.000000 18 H 4.298007 2.494691 0.000000 19 H 4.983998 4.302278 2.473617 0.000000 20 C 2.598785 4.958181 6.255841 5.961915 0.000000 21 O 2.474307 4.862753 6.464389 6.490391 1.215167 22 H 3.390698 5.736303 7.048689 6.685035 1.112637 23 H 5.068206 7.271816 8.068036 7.043695 2.549192 24 H 7.265249 9.244356 9.551362 7.979875 4.904480 25 H 8.063596 9.551995 9.196011 7.145544 6.214674 26 H 7.041981 7.981315 7.146188 4.887542 5.940283 21 22 23 24 25 21 O 0.000000 22 H 2.015687 0.000000 23 H 3.316649 2.320543 0.000000 24 H 5.693613 4.663050 2.441684 0.000000 25 H 7.104343 6.216863 4.292988 2.494855 0.000000 26 H 6.834849 6.235544 4.982409 4.302226 2.473330 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9683825 0.4447307 0.3077010 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1487941903 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000070 0.000626 0.000230 Rot= 1.000000 -0.000005 0.000039 -0.000054 Ang= -0.01 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) = -652.840015065 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043034 -0.000000549 0.000040797 2 6 -0.000013280 -0.000003455 -0.000030372 3 6 0.000004431 -0.000005001 0.000002450 4 6 0.000006146 0.000010695 -0.000005616 5 6 -0.000021381 -0.000012237 -0.000012917 6 6 0.000326148 -0.004670193 0.000206077 7 6 -0.001504665 0.005255522 -0.002272898 8 6 0.000005008 -0.000009514 -0.000055198 9 6 0.000000080 -0.000005894 0.000005702 10 6 0.000010191 -0.000001852 0.000003808 11 1 -0.000005267 0.000000212 -0.000001618 12 6 -0.000013015 0.000005191 0.000003945 13 6 0.000008389 -0.000006797 0.000009105 14 6 -0.000037172 0.000003137 -0.000003675 15 6 0.000033964 -0.000000973 0.000039732 16 1 -0.000016315 -0.000009544 -0.000004068 17 1 -0.000001629 0.000009209 0.000003800 18 1 0.000002386 -0.000003048 -0.000008655 19 1 0.000004095 -0.000001970 0.000002465 20 6 0.003524953 0.002726518 0.006331417 21 8 -0.002282533 -0.003285457 -0.004255750 22 1 -0.000000026 0.000003338 -0.000005777 23 1 0.000009205 0.000004136 0.000012067 24 1 0.000004280 -0.000006920 -0.000000701 25 1 0.000005273 0.000004137 -0.000004396 26 1 -0.000006231 0.000001310 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.006331417 RMS 0.001391763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006316260 RMS 0.000702581 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 41 out of 61 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= -2.18D-06 DEPred=-2.03D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 1.6864D+00 4.0458D-02 Trust test= 1.07D+00 RLast= 1.35D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00923 0.01338 0.01452 0.01656 0.01767 Eigenvalues --- 0.01842 0.01901 0.01981 0.02058 0.02060 Eigenvalues --- 0.02112 0.02152 0.02169 0.02182 0.02215 Eigenvalues --- 0.02356 0.02384 0.02454 0.02503 0.02599 Eigenvalues --- 0.02784 0.04961 0.13545 0.13971 0.14516 Eigenvalues --- 0.14586 0.15294 0.15734 0.15831 0.15955 Eigenvalues --- 0.16000 0.16166 0.18774 0.20691 0.20942 Eigenvalues --- 0.21281 0.22076 0.22266 0.22956 0.24181 Eigenvalues --- 0.24576 0.24660 0.28948 0.30064 0.31079 Eigenvalues --- 0.32695 0.34446 0.35011 0.35132 0.35142 Eigenvalues --- 0.35186 0.35197 0.35239 0.35281 0.35758 Eigenvalues --- 0.36084 0.37341 0.38264 0.39203 0.39751 Eigenvalues --- 0.40652 0.41524 0.44178 0.45994 0.48579 Eigenvalues --- 0.48597 0.49525 0.49924 0.51782 0.61777 Eigenvalues --- 0.845141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.94806556D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09338 -0.09338 Iteration 1 RMS(Cart)= 0.00029681 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70123 -0.00003 0.00002 -0.00008 -0.00006 2.70116 R2 2.72859 0.00004 -0.00001 0.00012 0.00011 2.72870 R3 2.64285 -0.00001 -0.00000 -0.00003 -0.00003 2.64282 R4 2.58714 0.00002 -0.00002 0.00004 0.00002 2.58716 R5 2.05481 0.00001 -0.00000 0.00002 0.00002 2.05482 R6 2.69054 0.00001 0.00001 0.00001 0.00002 2.69056 R7 2.05287 -0.00000 0.00001 -0.00002 -0.00001 2.05286 R8 2.59092 -0.00001 0.00000 -0.00002 -0.00002 2.59090 R9 2.05322 0.00000 -0.00001 0.00001 0.00001 2.05323 R10 2.70648 -0.00001 -0.00000 -0.00003 -0.00003 2.70644 R11 2.05139 0.00000 0.00001 0.00000 0.00001 2.05140 R12 2.67181 -0.00003 -0.00003 -0.00002 -0.00005 2.67176 R13 2.67363 0.00002 -0.00001 0.00002 0.00001 2.67364 R14 2.82635 0.00003 0.00004 0.00004 0.00008 2.82643 R15 2.73091 0.00002 -0.00000 0.00004 0.00004 2.73095 R16 2.70594 -0.00002 0.00001 -0.00010 -0.00009 2.70585 R17 2.64302 0.00000 0.00002 -0.00002 -0.00001 2.64302 R18 2.70204 -0.00000 0.00001 -0.00001 -0.00000 2.70204 R19 2.05642 0.00000 -0.00001 0.00001 0.00001 2.05643 R20 2.58604 -0.00001 0.00002 -0.00003 -0.00001 2.58604 R21 2.05481 -0.00000 -0.00000 -0.00001 -0.00001 2.05480 R22 2.69136 -0.00001 -0.00000 -0.00003 -0.00003 2.69133 R23 2.05306 0.00000 -0.00000 0.00001 0.00000 2.05307 R24 2.58994 0.00003 -0.00000 0.00006 0.00006 2.59000 R25 2.05333 -0.00000 0.00001 -0.00001 -0.00001 2.05332 R26 2.04762 -0.00001 -0.00001 -0.00000 -0.00001 2.04761 R27 2.29633 0.00002 -0.00003 0.00005 0.00002 2.29635 R28 2.10258 -0.00000 -0.00002 0.00001 -0.00000 2.10257 A1 2.08024 -0.00000 0.00001 0.00002 0.00003 2.08027 A2 2.12219 0.00001 0.00003 -0.00004 -0.00001 2.12218 A3 2.08074 -0.00001 -0.00004 0.00002 -0.00002 2.08072 A4 2.11246 -0.00001 0.00001 -0.00004 -0.00003 2.11243 A5 2.06442 0.00000 -0.00002 -0.00001 -0.00002 2.06439 A6 2.10629 0.00001 0.00001 0.00005 0.00006 2.10635 A7 2.09415 0.00001 -0.00002 0.00003 0.00001 2.09416 A8 2.10106 0.00000 0.00005 0.00001 0.00006 2.10112 A9 2.08795 -0.00001 -0.00002 -0.00004 -0.00007 2.08788 A10 2.10834 -0.00000 0.00001 0.00000 0.00002 2.10835 A11 2.08457 0.00000 -0.00004 0.00004 -0.00000 2.08456 A12 2.09025 -0.00000 0.00003 -0.00004 -0.00001 2.09024 A13 2.11435 -0.00000 0.00001 -0.00001 -0.00000 2.11435 A14 2.08214 -0.00002 0.00001 -0.00012 -0.00011 2.08203 A15 2.08652 0.00002 -0.00002 0.00013 0.00011 2.08664 A16 2.05677 0.00001 -0.00002 -0.00000 -0.00002 2.05675 A17 2.08099 -0.00002 0.00002 -0.00004 -0.00002 2.08097 A18 2.14541 0.00002 0.00000 0.00004 0.00004 2.14545 A19 2.11359 0.00008 0.00005 0.00001 0.00006 2.11365 A20 2.06734 -0.00006 -0.00001 -0.00012 -0.00013 2.06721 A21 2.10085 0.00006 -0.00002 0.00012 0.00009 2.10095 A22 2.07568 -0.00005 -0.00006 -0.00001 -0.00007 2.07561 A23 2.14914 0.00006 0.00006 0.00001 0.00007 2.14921 A24 2.05805 -0.00001 -0.00000 0.00001 0.00000 2.05805 A25 2.08435 0.00002 0.00003 0.00002 0.00004 2.08440 A26 2.08053 0.00001 -0.00000 0.00004 0.00004 2.08057 A27 2.11829 -0.00003 -0.00002 -0.00006 -0.00008 2.11821 A28 2.12948 0.00002 0.00002 -0.00001 0.00001 2.12948 A29 2.07691 -0.00000 -0.00000 0.00004 0.00004 2.07695 A30 2.07677 -0.00001 -0.00001 -0.00003 -0.00004 2.07672 A31 2.11100 -0.00001 0.00000 -0.00005 -0.00005 2.11095 A32 2.06458 -0.00000 -0.00003 0.00001 -0.00002 2.06456 A33 2.10760 0.00001 0.00002 0.00004 0.00006 2.10767 A34 2.09421 -0.00000 -0.00000 0.00000 -0.00000 2.09421 A35 2.10063 0.00001 0.00005 0.00004 0.00009 2.10072 A36 2.08835 -0.00001 -0.00005 -0.00004 -0.00009 2.08826 A37 2.11116 0.00001 -0.00001 0.00005 0.00005 2.11120 A38 2.08346 -0.00001 -0.00001 -0.00003 -0.00003 2.08342 A39 2.08856 -0.00000 0.00001 -0.00003 -0.00002 2.08855 A40 2.11142 -0.00001 0.00001 -0.00006 -0.00004 2.11137 A41 2.07850 0.00002 0.00004 0.00002 0.00006 2.07855 A42 2.09312 -0.00001 -0.00005 0.00003 -0.00002 2.09311 A43 2.17928 0.00017 0.00001 0.00032 0.00033 2.17961 A44 2.00986 0.00005 -0.00003 -0.00016 -0.00019 2.00967 A45 2.09284 0.00004 0.00004 -0.00017 -0.00013 2.09271 D1 -0.00039 -0.00004 -0.00001 -0.00010 -0.00011 -0.00050 D2 3.13638 0.00000 0.00003 -0.00014 -0.00012 3.13627 D3 -3.13493 -0.00015 -0.00015 -0.00001 -0.00016 -3.13509 D4 0.00185 -0.00010 -0.00012 -0.00005 -0.00017 0.00168 D5 -0.00817 0.00007 0.00001 0.00013 0.00015 -0.00802 D6 3.13976 0.00017 0.00003 0.00006 0.00009 3.13985 D7 3.12653 0.00017 0.00016 0.00004 0.00020 3.12673 D8 -0.00872 0.00027 0.00017 -0.00003 0.00014 -0.00858 D9 3.11820 0.00031 0.00007 -0.00010 -0.00003 3.11817 D10 -0.01559 0.00005 0.00010 -0.00010 0.00000 -0.01559 D11 -0.01633 0.00021 -0.00008 -0.00000 -0.00008 -0.01642 D12 3.13306 -0.00005 -0.00004 -0.00001 -0.00005 3.13301 D13 0.00571 -0.00001 -0.00006 0.00008 0.00001 0.00572 D14 3.14011 0.00002 -0.00002 -0.00004 -0.00006 3.14005 D15 -3.13095 -0.00006 -0.00010 0.00012 0.00002 -3.13093 D16 0.00345 -0.00003 -0.00005 0.00000 -0.00005 0.00340 D17 -0.00218 0.00003 0.00013 -0.00009 0.00004 -0.00214 D18 3.13081 0.00001 0.00008 0.00009 0.00017 3.13097 D19 -3.13663 0.00001 0.00009 0.00003 0.00011 -3.13652 D20 -0.00364 -0.00001 0.00003 0.00021 0.00024 -0.00340 D21 -0.00680 -0.00001 -0.00013 0.00013 0.00001 -0.00679 D22 3.11492 -0.00006 -0.00007 -0.00004 -0.00011 3.11481 D23 -3.13976 0.00002 -0.00007 -0.00005 -0.00012 -3.13988 D24 -0.01804 -0.00003 -0.00002 -0.00022 -0.00024 -0.01828 D25 0.01180 -0.00005 0.00005 -0.00015 -0.00010 0.01170 D26 -3.13638 -0.00015 0.00004 -0.00007 -0.00004 -3.13642 D27 -3.10987 0.00001 -0.00000 0.00002 0.00002 -3.10985 D28 0.02513 -0.00009 -0.00002 0.00010 0.00008 0.02521 D29 0.04912 -0.00075 -0.00025 0.00012 -0.00012 0.04900 D30 3.13413 0.00089 0.00012 0.00033 0.00045 3.13458 D31 -3.08580 -0.00065 -0.00023 0.00004 -0.00019 -3.08598 D32 -0.00079 0.00100 0.00014 0.00026 0.00039 -0.00040 D33 -0.06351 0.00075 0.00023 -0.00017 0.00005 -0.06346 D34 3.10550 0.00065 0.00015 -0.00019 -0.00004 3.10546 D35 3.13575 -0.00092 -0.00015 -0.00038 -0.00053 3.13522 D36 0.02158 -0.00102 -0.00023 -0.00040 -0.00062 0.02095 D37 -2.09440 -0.00632 0.00000 0.00000 -0.00000 -2.09440 D38 0.99417 -0.00081 0.00040 -0.00026 0.00015 0.99432 D39 0.99104 -0.00469 0.00037 0.00020 0.00057 0.99161 D40 -2.20358 0.00082 0.00077 -0.00005 0.00072 -2.20286 D41 0.03790 -0.00027 -0.00013 0.00013 0.00000 0.03790 D42 -3.10933 -0.00017 -0.00009 0.00008 -0.00001 -3.10934 D43 -3.12968 -0.00018 -0.00005 0.00015 0.00010 -3.12958 D44 0.00628 -0.00007 -0.00001 0.00009 0.00008 0.00636 D45 3.11031 0.00015 0.00010 0.00012 0.00022 3.11053 D46 -0.05003 0.00010 0.00006 0.00009 0.00014 -0.04989 D47 -0.00413 0.00005 0.00002 0.00011 0.00013 -0.00400 D48 3.11872 -0.00000 -0.00002 0.00007 0.00005 3.11877 D49 0.00167 -0.00021 0.00006 -0.00005 0.00001 0.00168 D50 3.13546 0.00005 0.00002 -0.00004 -0.00002 3.13543 D51 -3.13417 -0.00031 0.00002 0.00001 0.00003 -3.13414 D52 -0.00037 -0.00005 -0.00002 0.00001 -0.00001 -0.00038 D53 -0.00389 0.00004 -0.00002 -0.00009 -0.00011 -0.00400 D54 3.13895 -0.00001 -0.00006 -0.00006 -0.00012 3.13882 D55 3.13196 0.00015 0.00002 -0.00014 -0.00013 3.13183 D56 -0.00840 0.00010 -0.00002 -0.00011 -0.00014 -0.00854 D57 -0.00087 0.00001 0.00005 -0.00011 -0.00006 -0.00092 D58 -3.14021 -0.00002 -0.00007 0.00006 -0.00000 -3.14021 D59 3.13946 0.00006 0.00009 -0.00014 -0.00005 3.13941 D60 0.00011 0.00003 -0.00002 0.00003 0.00001 0.00012 D61 0.00318 -0.00003 -0.00004 0.00031 0.00027 0.00345 D62 -3.13374 -0.00000 0.00010 0.00016 0.00026 -3.13348 D63 -3.14065 -0.00000 0.00007 0.00014 0.00021 -3.14043 D64 0.00562 0.00002 0.00022 -0.00001 0.00021 0.00583 D65 -0.00057 -0.00000 0.00001 -0.00031 -0.00030 -0.00087 D66 -3.12326 0.00005 0.00005 -0.00028 -0.00023 -3.12349 D67 3.13633 -0.00003 -0.00014 -0.00016 -0.00030 3.13604 D68 0.01365 0.00003 -0.00010 -0.00013 -0.00022 0.01342 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001748 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-6.450576D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4294 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4439 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3691 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4238 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3711 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4322 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4139 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4148 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4956 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4319 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3986 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4299 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3685 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4242 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3705 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0836 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2152 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1126 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1888 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.5924 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2176 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0351 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2825 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6818 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.986 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.3819 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.6308 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7989 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4368 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.7624 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1434 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.2979 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.549 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.8444 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2318 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.9228 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.0999 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 118.45 -DE/DX = -0.0001 ! ! A21 A(8,7,20) 120.37 -DE/DX = 0.0001 ! ! A22 A(7,8,9) 118.9278 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.1369 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.9174 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.4246 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.2053 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.3692 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.0102 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9984 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9899 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.9514 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2918 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7568 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.9894 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.357 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.6534 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.9603 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3733 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.6659 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9752 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.089 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.9271 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.8634 -DE/DX = 0.0002 ! ! A44 A(7,20,22) 115.1565 -DE/DX = 0.0 ! ! A45 A(21,20,22) 119.9111 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0225 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.7016 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.618 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.106 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) -0.4681 -DE/DX = 0.0001 ! ! D6 D(2,1,6,7) 179.895 -DE/DX = 0.0002 ! ! D7 D(10,1,6,5) 179.1372 -DE/DX = 0.0002 ! ! D8 D(10,1,6,7) -0.4997 -DE/DX = 0.0003 ! ! D9 D(2,1,10,9) 178.6596 -DE/DX = 0.0003 ! ! D10 D(2,1,10,11) -0.8935 -DE/DX = 0.0001 ! ! D11 D(6,1,10,9) -0.9359 -DE/DX = 0.0002 ! ! D12 D(6,1,10,11) 179.5111 -DE/DX = -0.0001 ! ! D13 D(1,2,3,4) 0.3272 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9151 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.3902 -DE/DX = -0.0001 ! ! D16 D(26,2,3,25) 0.1976 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1248 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.3821 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.7158 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.2088 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3898 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.4719 -DE/DX = -0.0001 ! ! D23 D(24,4,5,6) -179.8951 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.0335 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.6763 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.7012 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) -178.1825 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.44 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 2.8144 -DE/DX = -0.0007 ! ! D30 D(1,6,7,20) 179.5722 -DE/DX = 0.0009 ! ! D31 D(5,6,7,8) -176.8031 -DE/DX = -0.0006 ! ! D32 D(5,6,7,20) -0.0453 -DE/DX = 0.001 ! ! D33 D(6,7,8,9) -3.639 -DE/DX = 0.0007 ! ! D34 D(6,7,8,15) 177.9321 -DE/DX = 0.0006 ! ! D35 D(20,7,8,9) 179.6651 -DE/DX = -0.0009 ! ! D36 D(20,7,8,15) 1.2362 -DE/DX = -0.001 ! ! D37 D(6,7,20,21) -120.0001 -DE/DX = -0.0063 ! ! D38 D(6,7,20,22) 56.962 -DE/DX = -0.0008 ! ! D39 D(8,7,20,21) 56.7822 -DE/DX = -0.0047 ! ! D40 D(8,7,20,22) -126.2557 -DE/DX = 0.0008 ! ! D41 D(7,8,9,10) 2.1715 -DE/DX = -0.0003 ! ! D42 D(7,8,9,12) -178.1514 -DE/DX = -0.0002 ! ! D43 D(15,8,9,10) -179.3173 -DE/DX = -0.0002 ! ! D44 D(15,8,9,12) 0.3598 -DE/DX = -0.0001 ! ! D45 D(7,8,15,14) 178.2074 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) -2.8668 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) -0.2364 -DE/DX = 0.0001 ! ! D48 D(9,8,15,16) 178.6894 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.0954 -DE/DX = -0.0002 ! ! D50 D(8,9,10,11) 179.6485 -DE/DX = 0.0001 ! ! D51 D(12,9,10,1) -179.5744 -DE/DX = -0.0003 ! ! D52 D(12,9,10,11) -0.0214 -DE/DX = -0.0001 ! ! D53 D(8,9,12,13) -0.2226 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.8483 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.448 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.4811 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) -0.0496 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9209 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.8777 -DE/DX = 0.0001 ! ! D60 D(19,12,13,18) 0.0064 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.1821 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.5501 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9457 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.322 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0327 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.9496 -DE/DX = 0.0001 ! ! D67 D(17,14,15,8) 179.6987 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.7819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00883678 RMS(Int)= 0.00576442 Iteration 2 RMS(Cart)= 0.00018692 RMS(Int)= 0.00576103 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00576103 Iteration 1 RMS(Cart)= 0.00376935 RMS(Int)= 0.00246041 Iteration 2 RMS(Cart)= 0.00161046 RMS(Int)= 0.00274493 Iteration 3 RMS(Cart)= 0.00068826 RMS(Int)= 0.00301185 Iteration 4 RMS(Cart)= 0.00029420 RMS(Int)= 0.00314534 Iteration 5 RMS(Cart)= 0.00012577 RMS(Int)= 0.00320542 Iteration 6 RMS(Cart)= 0.00005377 RMS(Int)= 0.00323161 Iteration 7 RMS(Cart)= 0.00002299 RMS(Int)= 0.00324290 Iteration 8 RMS(Cart)= 0.00000983 RMS(Int)= 0.00324774 Iteration 9 RMS(Cart)= 0.00000420 RMS(Int)= 0.00324982 Iteration 10 RMS(Cart)= 0.00000180 RMS(Int)= 0.00325070 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00325108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029164 0.021556 0.000016 2 6 0 0.004686 0.099822 1.426867 3 6 0 1.192799 0.193022 2.100638 4 6 0 2.419797 0.220374 1.378962 5 6 0 2.430619 0.151196 0.009705 6 6 0 1.212904 0.041354 -0.736175 7 6 0 1.181422 -0.041504 -2.147385 8 6 0 -0.047217 -0.068883 -2.848744 9 6 0 -1.281172 -0.106472 -2.097423 10 6 0 -1.236524 -0.063341 -0.700329 11 1 0 -2.170197 -0.085351 -0.141771 12 6 0 -2.524272 -0.177896 -2.800340 13 6 0 -2.558774 -0.205325 -4.168086 14 6 0 -1.344997 -0.161249 -4.911788 15 6 0 -0.131582 -0.095950 -4.277890 16 1 0 0.780705 -0.047050 -4.860485 17 1 0 -1.384427 -0.175767 -5.997545 18 1 0 -3.508794 -0.258077 -4.692517 19 1 0 -3.443402 -0.207974 -2.220135 20 6 0 2.477014 0.009101 -2.893018 21 8 0 2.810612 0.906694 -3.641579 22 1 0 3.211552 -0.778482 -2.613511 23 1 0 3.378677 0.198430 -0.516967 24 1 0 3.357011 0.304650 1.922154 25 1 0 1.206174 0.253664 3.185189 26 1 0 -0.939563 0.088878 1.965973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429397 0.000000 3 C 2.436228 1.369038 0.000000 4 C 2.817522 2.418592 1.423758 0.000000 5 C 2.463216 2.810007 2.430216 1.371047 0.000000 6 C 1.443989 2.478298 2.840936 2.441812 1.432213 7 C 2.465933 3.765628 4.254507 3.746636 2.500133 8 C 2.850252 4.279253 5.109072 4.903400 3.789306 9 C 2.446051 3.757207 4.882002 5.088148 4.275953 10 C 1.398360 2.468236 3.716551 4.215760 3.741406 11 H 2.148385 2.687942 4.051621 4.845012 4.609383 12 C 3.755973 4.933764 6.162287 6.486062 5.705751 13 C 4.880930 6.161813 7.316412 7.465731 6.517292 14 C 5.088286 6.486012 7.465925 7.341175 6.210797 15 C 4.280745 5.709741 6.520974 6.213660 5.000943 16 H 4.927988 6.336763 6.977441 6.456689 5.145898 17 H 6.151944 7.558272 8.506389 8.309146 7.123800 18 H 5.848579 7.065372 8.273778 8.499409 7.586502 19 H 4.079065 5.028386 6.350136 6.893046 6.293275 20 C 3.827627 4.978156 5.159421 4.277584 2.906569 21 O 4.702022 5.849223 6.008303 5.082284 3.747939 22 H 4.239437 5.232596 5.219424 4.190995 2.890575 23 H 3.451367 3.895128 3.410270 2.124731 1.085554 24 H 3.903965 3.394900 2.174427 1.086522 2.130543 25 H 3.424217 2.135167 1.086328 2.176337 3.404918 26 H 2.167567 1.087365 2.139147 3.412795 3.897307 6 7 8 9 10 6 C 0.000000 7 C 1.413990 0.000000 8 C 2.462317 1.414994 0.000000 9 C 2.845217 2.463957 1.445178 0.000000 10 C 2.451927 2.817962 2.455640 1.398472 0.000000 11 H 3.437259 3.906118 3.440206 2.148346 1.088218 12 C 4.274965 3.765251 2.479924 1.429857 2.466062 13 C 5.105333 4.254308 2.840282 2.435095 3.714006 14 C 4.900984 3.746873 2.439040 2.815621 4.213993 15 C 3.790810 2.503197 1.431890 2.464975 3.744449 16 H 4.147835 2.742538 2.175553 3.448097 4.623459 17 H 5.871565 4.628751 3.422645 3.902104 5.300472 18 H 6.167392 5.340667 3.926551 3.423418 4.597683 19 H 4.893413 4.628391 3.456670 2.168087 2.683475 20 C 2.500196 1.495690 2.525824 3.843213 4.313177 21 O 3.426785 2.405402 3.122103 4.489278 5.096198 22 H 2.862012 2.209489 3.343418 4.571927 4.894597 23 H 2.182498 2.746591 4.152757 4.930009 4.626254 24 H 3.425381 4.627544 5.872799 6.151322 5.302208 25 H 3.927114 5.340794 6.171173 5.850007 4.600491 26 H 3.454994 4.629826 4.899252 4.082407 2.687104 11 12 13 14 15 11 H 0.000000 12 C 2.683640 0.000000 13 C 4.046802 1.368457 0.000000 14 C 4.841464 2.418507 1.424180 0.000000 15 C 4.611241 2.813331 2.432135 1.370572 0.000000 16 H 5.565568 3.896689 3.414174 2.129386 1.083548 17 H 5.908951 3.394315 2.174140 1.086570 2.129132 18 H 4.746679 2.134490 1.086438 2.177032 3.406429 19 H 2.440427 1.087356 2.139413 3.413280 3.900648 20 C 5.401375 5.005638 5.199129 4.325763 2.955280 21 O 6.167761 5.508630 5.508548 4.474709 3.172806 22 H 5.962647 5.770207 6.003489 5.140545 3.796387 23 H 5.568780 6.340364 6.981906 6.461959 5.152972 24 H 5.912861 7.558061 8.505741 8.308352 7.125399 25 H 4.752207 7.066047 8.273824 8.499510 7.590084 26 H 2.446917 5.029931 6.350991 6.894239 6.298636 16 17 18 19 20 16 H 0.000000 17 H 2.448932 0.000000 18 H 4.297969 2.494556 0.000000 19 H 4.984017 4.302237 2.473754 0.000000 20 C 2.598373 4.958123 6.256155 5.962484 0.000000 21 O 2.552622 4.931597 6.511225 6.509661 1.215444 22 H 3.390119 5.739161 7.053803 6.690937 1.112636 23 H 5.067136 7.270757 8.067271 7.043203 2.548423 24 H 7.263969 9.243033 9.550383 7.979158 4.903838 25 H 8.062526 9.550823 9.195164 7.144872 6.214454 26 H 7.041188 7.980323 7.145405 4.886801 5.940468 21 22 23 24 25 21 O 0.000000 22 H 2.014323 0.000000 23 H 3.253849 2.319006 0.000000 24 H 5.622823 4.665469 2.441529 0.000000 25 H 7.043113 6.221880 4.292875 2.494786 0.000000 26 H 6.795387 6.241454 4.982388 4.302212 2.473425 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9675046 0.4449741 0.3081166 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1309696431 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.03D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001679 -0.006857 0.004034 Rot= 0.999999 -0.000988 0.000557 -0.001138 Ang= -0.18 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) = -652.838548570 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202930 -0.000013574 -0.000203005 2 6 0.000097057 -0.000006229 -0.000007719 3 6 0.000000704 0.000008993 -0.000002276 4 6 0.000052154 0.000003588 -0.000030998 5 6 0.000171008 -0.000240025 0.000087568 6 6 0.001108719 -0.005012994 -0.000128989 7 6 -0.004959369 0.005719852 -0.004338072 8 6 0.000197775 -0.000733730 0.000697419 9 6 -0.000074751 0.000100051 -0.000049040 10 6 -0.000098435 0.000146364 0.000045108 11 1 0.000011510 -0.000071385 -0.000003666 12 6 0.000037612 0.000006038 -0.000027077 13 6 0.000006031 -0.000027767 0.000043920 14 6 0.000197821 0.000035993 -0.000247685 15 6 -0.000113446 -0.000159462 0.000401981 16 1 0.000308425 0.000003685 -0.000196830 17 1 -0.000013617 0.000047436 -0.000005478 18 1 0.000022685 -0.000009169 -0.000018103 19 1 -0.000002982 0.000001317 -0.000007088 20 6 0.008372323 0.007292866 0.013333565 21 8 -0.004088945 -0.005071524 -0.006635249 22 1 -0.000994819 -0.002088323 -0.002727284 23 1 -0.000026173 0.000051765 0.000052801 24 1 -0.000000838 0.000034174 -0.000008570 25 1 -0.000004759 -0.000003551 0.000003771 26 1 -0.000002761 -0.000014388 -0.000029003 ------------------------------------------------------------------- Cartesian Forces: Max 0.013333565 RMS 0.002543445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009726636 RMS 0.001175492 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00925 0.01339 0.01454 0.01656 0.01767 Eigenvalues --- 0.01842 0.01901 0.01981 0.02058 0.02060 Eigenvalues --- 0.02112 0.02152 0.02169 0.02183 0.02215 Eigenvalues --- 0.02356 0.02384 0.02454 0.02504 0.02599 Eigenvalues --- 0.02784 0.04995 0.13545 0.13970 0.14515 Eigenvalues --- 0.14585 0.15293 0.15734 0.15831 0.15955 Eigenvalues --- 0.16000 0.16166 0.18771 0.20687 0.20929 Eigenvalues --- 0.21278 0.22072 0.22265 0.22955 0.24180 Eigenvalues --- 0.24576 0.24657 0.28938 0.30061 0.31075 Eigenvalues --- 0.32694 0.34444 0.35011 0.35132 0.35142 Eigenvalues --- 0.35186 0.35197 0.35239 0.35281 0.35758 Eigenvalues --- 0.36084 0.37339 0.38261 0.39203 0.39748 Eigenvalues --- 0.40652 0.41524 0.44175 0.45990 0.48578 Eigenvalues --- 0.48594 0.49525 0.49921 0.51772 0.61718 Eigenvalues --- 0.845141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.45568332D-04 EMin= 9.25427958D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01665168 RMS(Int)= 0.00075213 Iteration 2 RMS(Cart)= 0.00069975 RMS(Int)= 0.00015753 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00015753 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70117 -0.00001 0.00000 -0.00043 -0.00043 2.70074 R2 2.72874 0.00018 0.00000 0.00072 0.00072 2.72946 R3 2.64252 0.00028 0.00000 0.00041 0.00039 2.64291 R4 2.58711 0.00007 0.00000 0.00050 0.00050 2.58760 R5 2.05482 -0.00001 0.00000 0.00015 0.00015 2.05497 R6 2.69051 0.00005 0.00000 0.00082 0.00082 2.69133 R7 2.05286 0.00000 0.00000 -0.00006 -0.00006 2.05280 R8 2.59090 -0.00006 0.00000 -0.00058 -0.00058 2.59032 R9 2.05323 -0.00000 0.00000 0.00004 0.00004 2.05327 R10 2.70649 0.00014 0.00000 -0.00051 -0.00051 2.70598 R11 2.05140 -0.00005 0.00000 0.00082 0.00082 2.05222 R12 2.67205 -0.00058 0.00000 -0.00375 -0.00374 2.66831 R13 2.67395 -0.00100 0.00000 -0.00366 -0.00365 2.67030 R14 2.82644 0.00087 0.00000 0.00634 0.00634 2.83279 R15 2.73099 -0.00030 0.00000 0.00035 0.00036 2.73135 R16 2.70588 -0.00017 0.00000 -0.00052 -0.00052 2.70536 R17 2.64273 0.00008 0.00000 0.00035 0.00034 2.64307 R18 2.70204 0.00003 0.00000 0.00016 0.00016 2.70220 R19 2.05643 -0.00001 0.00000 0.00001 0.00001 2.05645 R20 2.58601 0.00018 0.00000 0.00006 0.00006 2.58607 R21 2.05481 -0.00000 0.00000 -0.00004 -0.00004 2.05476 R22 2.69131 0.00013 0.00000 0.00045 0.00045 2.69176 R23 2.05307 -0.00001 0.00000 0.00004 0.00004 2.05311 R24 2.59001 -0.00012 0.00000 -0.00009 -0.00009 2.58991 R25 2.05332 0.00001 0.00000 -0.00013 -0.00013 2.05319 R26 2.04761 0.00037 0.00000 0.00113 0.00113 2.04874 R27 2.29686 -0.00078 0.00000 -0.00215 -0.00215 2.29470 R28 2.10258 0.00014 0.00000 0.00127 0.00127 2.10384 A1 2.08037 -0.00022 0.00000 -0.00200 -0.00200 2.07837 A2 2.12200 0.00006 0.00000 0.00207 0.00207 2.12407 A3 2.08079 0.00016 0.00000 -0.00006 -0.00006 2.08072 A4 2.11245 0.00008 0.00000 -0.00021 -0.00021 2.11224 A5 2.06439 -0.00007 0.00000 0.00003 0.00003 2.06442 A6 2.10633 -0.00001 0.00000 0.00018 0.00018 2.10652 A7 2.09412 0.00007 0.00000 0.00150 0.00150 2.09562 A8 2.10114 -0.00004 0.00000 -0.00037 -0.00036 2.10078 A9 2.08790 -0.00003 0.00000 -0.00114 -0.00114 2.08677 A10 2.10837 -0.00003 0.00000 -0.00098 -0.00098 2.10738 A11 2.08456 0.00002 0.00000 0.00020 0.00020 2.08476 A12 2.09023 0.00001 0.00000 0.00079 0.00079 2.09102 A13 2.11445 -0.00008 0.00000 -0.00097 -0.00097 2.11348 A14 2.08200 -0.00000 0.00000 0.00175 0.00175 2.08375 A15 2.08657 0.00008 0.00000 -0.00080 -0.00081 2.08577 A16 2.05655 0.00018 0.00000 0.00270 0.00269 2.05925 A17 2.08160 -0.00050 0.00000 -0.00089 -0.00088 2.08072 A18 2.14503 0.00032 0.00000 -0.00180 -0.00181 2.14322 A19 2.11198 0.00055 0.00000 0.00313 0.00305 2.11503 A20 2.06721 -0.00032 0.00000 -0.00111 -0.00124 2.06596 A21 2.10098 -0.00009 0.00000 0.00001 -0.00012 2.10086 A22 2.07626 0.00029 0.00000 -0.00069 -0.00068 2.07558 A23 2.14866 -0.00060 0.00000 -0.00101 -0.00102 2.14764 A24 2.05792 0.00031 0.00000 0.00181 0.00180 2.05972 A25 2.08439 -0.00030 0.00000 -0.00004 -0.00004 2.08434 A26 2.08065 -0.00019 0.00000 -0.00159 -0.00159 2.07906 A27 2.11813 0.00049 0.00000 0.00164 0.00164 2.11977 A28 2.12913 -0.00014 0.00000 -0.00065 -0.00067 2.12847 A29 2.07711 0.00007 0.00000 0.00066 0.00066 2.07777 A30 2.07688 0.00007 0.00000 0.00004 0.00005 2.07693 A31 2.11095 -0.00003 0.00000 0.00006 0.00006 2.11101 A32 2.06457 0.00002 0.00000 -0.00002 -0.00002 2.06455 A33 2.10767 0.00001 0.00000 -0.00004 -0.00004 2.10763 A34 2.09418 0.00009 0.00000 0.00105 0.00105 2.09523 A35 2.10073 -0.00002 0.00000 0.00012 0.00012 2.10085 A36 2.08827 -0.00007 0.00000 -0.00117 -0.00117 2.08710 A37 2.11121 -0.00019 0.00000 -0.00092 -0.00092 2.11029 A38 2.08342 0.00008 0.00000 0.00001 0.00001 2.08343 A39 2.08854 0.00011 0.00000 0.00091 0.00091 2.08945 A40 2.11143 0.00001 0.00000 -0.00041 -0.00041 2.11103 A41 2.07851 -0.00000 0.00000 0.00055 0.00055 2.07907 A42 2.09310 -0.00001 0.00000 -0.00015 -0.00015 2.09294 A43 2.17701 0.00029 0.00000 0.00157 0.00050 2.17751 A44 2.00719 0.00104 0.00000 0.00441 0.00334 2.01053 A45 2.09008 0.00018 0.00000 0.00472 0.00365 2.09373 D1 0.00020 -0.00004 0.00000 -0.00234 -0.00234 -0.00213 D2 3.13616 0.00001 0.00000 -0.00130 -0.00130 3.13487 D3 -3.13267 -0.00018 0.00000 -0.00408 -0.00407 -3.13675 D4 0.00329 -0.00012 0.00000 -0.00304 -0.00303 0.00026 D5 -0.00913 0.00010 0.00000 0.00438 0.00438 -0.00475 D6 3.13711 0.00020 0.00000 0.00192 0.00191 3.13902 D7 3.12395 0.00022 0.00000 0.00608 0.00608 3.13004 D8 -0.01299 0.00032 0.00000 0.00362 0.00361 -0.00938 D9 3.11303 0.00044 0.00000 0.00572 0.00571 3.11874 D10 -0.01644 0.00004 0.00000 0.00111 0.00111 -0.01533 D11 -0.01985 0.00031 0.00000 0.00399 0.00399 -0.01586 D12 3.13387 -0.00009 0.00000 -0.00061 -0.00061 3.13325 D13 0.00585 -0.00002 0.00000 -0.00038 -0.00037 0.00548 D14 3.13974 0.00001 0.00000 -0.00002 -0.00002 3.13971 D15 -3.12997 -0.00008 0.00000 -0.00144 -0.00144 -3.13141 D16 0.00391 -0.00005 0.00000 -0.00109 -0.00109 0.00282 D17 -0.00269 0.00003 0.00000 0.00096 0.00095 -0.00173 D18 3.13085 -0.00001 0.00000 0.00200 0.00200 3.13285 D19 -3.13663 0.00000 0.00000 0.00060 0.00060 -3.13602 D20 -0.00309 -0.00004 0.00000 0.00165 0.00165 -0.00144 D21 -0.00669 0.00002 0.00000 0.00128 0.00127 -0.00542 D22 3.11575 -0.00009 0.00000 -0.00024 -0.00024 3.11552 D23 -3.14021 0.00006 0.00000 0.00023 0.00023 -3.13998 D24 -0.01776 -0.00005 0.00000 -0.00128 -0.00129 -0.01905 D25 0.01242 -0.00009 0.00000 -0.00390 -0.00390 0.00853 D26 -3.13400 -0.00019 0.00000 -0.00134 -0.00133 -3.13533 D27 -3.10997 0.00003 0.00000 -0.00241 -0.00241 -3.11239 D28 0.02679 -0.00008 0.00000 0.00015 0.00015 0.02694 D29 0.06133 -0.00097 0.00000 -0.01197 -0.01198 0.04934 D30 3.11985 0.00100 0.00000 0.01582 0.01582 3.13568 D31 -3.07537 -0.00086 0.00000 -0.01458 -0.01459 -3.08996 D32 -0.01685 0.00110 0.00000 0.01322 0.01322 -0.00363 D33 -0.07580 0.00097 0.00000 0.01275 0.01276 -0.06304 D34 3.09476 0.00082 0.00000 0.00815 0.00818 3.10294 D35 -3.13273 -0.00102 0.00000 -0.01553 -0.01555 3.13491 D36 0.03784 -0.00117 0.00000 -0.02012 -0.02013 0.01770 D37 -1.98968 -0.00973 0.00000 0.00000 0.00000 -1.98968 D38 1.00791 0.00238 0.00000 0.08645 0.08649 1.09440 D39 1.06939 -0.00774 0.00000 0.02776 0.02773 1.09712 D40 -2.21620 0.00436 0.00000 0.11421 0.11422 -2.10199 D41 0.04240 -0.00038 0.00000 -0.00524 -0.00524 0.03716 D42 -3.10660 -0.00022 0.00000 -0.00390 -0.00390 -3.11050 D43 -3.12666 -0.00025 0.00000 -0.00093 -0.00093 -3.12759 D44 0.00753 -0.00009 0.00000 0.00041 0.00041 0.00794 D45 3.10812 0.00024 0.00000 0.00562 0.00562 3.11374 D46 -0.05144 0.00014 0.00000 0.00501 0.00501 -0.04643 D47 -0.00478 0.00008 0.00000 0.00111 0.00111 -0.00367 D48 3.11884 -0.00001 0.00000 0.00050 0.00050 3.11935 D49 0.00507 -0.00027 0.00000 -0.00317 -0.00317 0.00190 D50 3.13454 0.00012 0.00000 0.00144 0.00144 3.13598 D51 -3.12896 -0.00043 0.00000 -0.00453 -0.00452 -3.13348 D52 0.00052 -0.00004 0.00000 0.00008 0.00008 0.00059 D53 -0.00472 0.00004 0.00000 -0.00037 -0.00037 -0.00509 D54 3.13893 -0.00002 0.00000 -0.00073 -0.00073 3.13820 D55 3.12932 0.00020 0.00000 0.00099 0.00099 3.13031 D56 -0.01022 0.00014 0.00000 0.00064 0.00063 -0.00958 D57 -0.00107 0.00001 0.00000 -0.00114 -0.00114 -0.00221 D58 -3.13990 -0.00002 0.00000 -0.00012 -0.00012 -3.14002 D59 3.13841 0.00008 0.00000 -0.00077 -0.00077 3.13764 D60 -0.00041 0.00005 0.00000 0.00024 0.00024 -0.00017 D61 0.00401 -0.00002 0.00000 0.00270 0.00270 0.00671 D62 -3.13333 0.00001 0.00000 0.00249 0.00249 -3.13084 D63 -3.14033 0.00001 0.00000 0.00170 0.00170 -3.13863 D64 0.00551 0.00004 0.00000 0.00149 0.00149 0.00700 D65 -0.00095 -0.00003 0.00000 -0.00268 -0.00268 -0.00363 D66 -3.12443 0.00007 0.00000 -0.00207 -0.00207 -3.12650 D67 3.13638 -0.00006 0.00000 -0.00247 -0.00247 3.13391 D68 0.01290 0.00003 0.00000 -0.00187 -0.00187 0.01104 Item Value Threshold Converged? Maximum Force 0.003653 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.118406 0.001800 NO RMS Displacement 0.016659 0.001200 NO Predicted change in Energy=-3.305100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032208 0.028412 0.003675 2 6 0 0.003910 0.101334 1.430527 3 6 0 1.193462 0.192099 2.102624 4 6 0 2.420630 0.221887 1.380484 5 6 0 2.429654 0.158538 0.011240 6 6 0 1.210331 0.054183 -0.732282 7 6 0 1.178120 -0.020862 -2.141928 8 6 0 -0.047163 -0.060852 -2.844657 9 6 0 -1.282012 -0.103413 -2.094711 10 6 0 -1.239204 -0.058858 -0.697424 11 1 0 -2.173342 -0.085994 -0.139856 12 6 0 -2.522784 -0.182775 -2.801051 13 6 0 -2.553352 -0.212598 -4.168873 14 6 0 -1.338427 -0.161740 -4.910719 15 6 0 -0.127015 -0.090596 -4.273733 16 1 0 0.787003 -0.038468 -4.854445 17 1 0 -1.376015 -0.175939 -5.996478 18 1 0 -3.501562 -0.271508 -4.695962 19 1 0 -3.443322 -0.217286 -2.223374 20 6 0 2.478352 0.015231 -2.887070 21 8 0 2.826040 0.910733 -3.629854 22 1 0 3.169134 -0.831995 -2.676169 23 1 0 3.376508 0.207541 -0.518326 24 1 0 3.358236 0.302322 1.923624 25 1 0 1.208396 0.248700 3.187341 26 1 0 -0.939483 0.087324 1.971213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429171 0.000000 3 C 2.436114 1.369301 0.000000 4 C 2.819478 2.420242 1.424189 0.000000 5 C 2.465311 2.811029 2.429647 1.370739 0.000000 6 C 1.444369 2.476977 2.838309 2.440641 1.431944 7 C 2.463927 3.762464 4.249919 3.743013 2.496929 8 C 2.849770 4.278565 5.106734 4.901201 3.786675 9 C 2.445937 3.758034 4.881897 5.088454 4.275525 10 C 1.398569 2.469650 3.717676 4.217927 3.742992 11 H 2.148987 2.691027 4.054803 4.848795 4.611963 12 C 3.756868 4.936715 6.164175 6.487398 5.705447 13 C 4.881026 6.163719 7.316699 7.464894 6.514710 14 C 5.088578 6.487101 7.464760 7.338727 6.206987 15 C 4.280113 5.708990 6.517784 6.209534 4.995961 16 H 4.927160 6.335113 6.972746 6.450649 5.139261 17 H 6.152187 7.559198 8.504888 8.306163 7.119527 18 H 5.849184 7.068325 8.275201 8.499353 7.584327 19 H 4.081153 5.033480 6.354654 6.896855 6.294966 20 C 3.828772 4.977140 5.155509 4.272945 2.902260 21 O 4.706443 5.850385 6.003586 5.073692 3.739049 22 H 4.262682 5.268273 5.271519 4.257624 2.958066 23 H 3.453103 3.896630 3.411056 2.125885 1.085990 24 H 3.905937 3.396327 2.174956 1.086542 2.130763 25 H 3.423939 2.135158 1.086296 2.175997 3.404001 26 H 2.167447 1.087442 2.139557 3.414298 3.898417 6 7 8 9 10 6 C 0.000000 7 C 1.412010 0.000000 8 C 2.461027 1.413063 0.000000 9 C 2.844789 2.461970 1.445366 0.000000 10 C 2.452390 2.816290 2.455926 1.398652 0.000000 11 H 3.438002 3.904463 3.440526 2.148541 1.088224 12 C 4.274588 3.762625 2.479005 1.429941 2.467424 13 C 5.103591 4.250783 2.838584 2.435236 3.715048 14 C 4.899196 3.744203 2.438473 2.817176 4.215718 15 C 3.788315 2.500566 1.431614 2.466236 3.745391 16 H 4.144879 2.740626 2.176139 3.449808 4.624581 17 H 5.869744 4.626576 3.422435 3.903573 5.302112 18 H 6.165936 5.337165 3.924866 3.423618 4.599107 19 H 4.894235 4.626331 3.456061 2.168129 2.685472 20 C 2.500501 1.499047 2.527017 3.844769 4.315120 21 O 3.426385 2.407786 3.133019 4.501249 5.105434 22 H 2.898433 2.215284 3.311739 4.547706 4.893528 23 H 2.182114 2.742474 4.147937 4.927829 4.626861 24 H 3.424749 4.624507 5.870702 6.151710 5.304413 25 H 3.924447 5.336168 6.169057 5.850316 4.601819 26 H 3.454227 4.627513 4.900082 4.084782 2.689392 11 12 13 14 15 11 H 0.000000 12 C 2.685784 0.000000 13 C 4.048878 1.368489 0.000000 14 C 4.843960 2.419471 1.424417 0.000000 15 C 4.612636 2.813716 2.431664 1.370522 0.000000 16 H 5.567158 3.897684 3.414425 2.129745 1.084146 17 H 5.911331 3.394978 2.174305 1.086502 2.129585 18 H 4.749387 2.134611 1.086459 2.176539 3.405667 19 H 2.443590 1.087332 2.139401 3.414013 3.901014 20 C 5.403303 5.005793 5.197400 4.323687 2.953298 21 O 6.177974 5.522009 5.521799 4.487048 3.183987 22 H 5.960826 5.730184 5.946315 5.075486 3.737176 23 H 5.570479 6.337573 6.976121 6.454464 5.144575 24 H 5.916679 7.559383 8.504736 8.305554 7.120997 25 H 4.755882 7.068856 8.275110 8.499020 7.587231 26 H 2.451339 5.035306 6.355721 6.897983 6.300088 16 17 18 19 20 16 H 0.000000 17 H 2.449853 0.000000 18 H 4.297814 2.493677 0.000000 19 H 4.984993 4.302532 2.473868 0.000000 20 C 2.595016 4.955916 6.254093 5.963286 0.000000 21 O 2.560913 4.943584 6.524785 6.523458 1.214306 22 H 3.324022 5.666854 6.992273 6.656385 1.113306 23 H 5.056480 7.262485 8.061636 7.042567 2.540594 24 H 7.257382 9.239582 9.550132 7.983030 4.898918 25 H 8.057938 9.549975 9.197869 7.150627 6.210135 26 H 7.041746 7.983982 7.151520 4.894544 5.940515 21 22 23 24 25 21 O 0.000000 22 H 2.016018 0.000000 23 H 3.237144 2.404148 0.000000 24 H 5.611997 4.741364 2.443857 0.000000 25 H 7.037699 6.276396 4.293527 2.494327 0.000000 26 H 6.799200 6.270889 4.983978 4.303356 2.473539 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9660195 0.4452638 0.3080758 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0799239014 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000124 0.004931 0.004506 Rot= 1.000000 -0.000089 0.000432 -0.000528 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.838885218 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196167 0.000064704 -0.000187864 2 6 0.000117325 0.000001162 0.000166409 3 6 0.000030820 0.000048203 -0.000020814 4 6 -0.000105256 -0.000096526 0.000142463 5 6 0.000068927 0.000078350 0.000048506 6 6 0.000051009 -0.004580905 0.000368248 7 6 -0.001394841 0.005494249 -0.002511435 8 6 0.000037654 -0.000161520 0.000215545 9 6 -0.000044900 0.000065653 -0.000047673 10 6 -0.000000920 -0.000008000 -0.000036881 11 1 0.000044595 -0.000007220 0.000014160 12 6 0.000121864 -0.000022164 0.000043284 13 6 -0.000013239 0.000119001 -0.000152006 14 6 0.000154033 -0.000107869 -0.000004355 15 6 -0.000198634 0.000013929 -0.000179513 16 1 0.000009353 0.000063407 0.000000053 17 1 0.000014020 -0.000047027 -0.000031079 18 1 -0.000018221 0.000007091 0.000054339 19 1 -0.000022567 -0.000005375 -0.000009047 20 6 0.003877237 0.001916601 0.006438002 21 8 -0.002700414 -0.002773815 -0.004209956 22 1 -0.000137376 -0.000047348 -0.000146447 23 1 -0.000074086 -0.000023675 -0.000020933 24 1 -0.000038595 0.000045128 0.000001525 25 1 -0.000045884 -0.000022323 0.000045201 26 1 0.000071929 -0.000013711 0.000020271 ------------------------------------------------------------------- Cartesian Forces: Max 0.006438002 RMS 0.001400212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006166735 RMS 0.000691689 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.37D-04 DEPred=-3.31D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.6864D+00 4.5975D-01 Trust test= 1.02D+00 RLast= 1.53D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00931 0.01345 0.01426 0.01656 0.01765 Eigenvalues --- 0.01843 0.01898 0.01981 0.02058 0.02059 Eigenvalues --- 0.02110 0.02152 0.02170 0.02182 0.02214 Eigenvalues --- 0.02359 0.02385 0.02452 0.02503 0.02599 Eigenvalues --- 0.02784 0.04850 0.13530 0.13969 0.14528 Eigenvalues --- 0.14586 0.15300 0.15734 0.15830 0.15955 Eigenvalues --- 0.16000 0.16176 0.18779 0.20657 0.20975 Eigenvalues --- 0.21281 0.22082 0.22269 0.22952 0.24186 Eigenvalues --- 0.24577 0.24658 0.28946 0.30056 0.31152 Eigenvalues --- 0.32708 0.34466 0.35012 0.35132 0.35142 Eigenvalues --- 0.35186 0.35197 0.35239 0.35281 0.35765 Eigenvalues --- 0.36089 0.37343 0.38282 0.39220 0.39750 Eigenvalues --- 0.40650 0.41520 0.44176 0.45995 0.48589 Eigenvalues --- 0.48622 0.49542 0.49930 0.51802 0.61687 Eigenvalues --- 0.844861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.72060505D-06 EMin= 9.31427865D-03 Quartic linear search produced a step of 0.05449. Iteration 1 RMS(Cart)= 0.00234779 RMS(Int)= 0.00000991 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000912 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70074 0.00021 -0.00002 0.00040 0.00038 2.70112 R2 2.72946 -0.00018 0.00004 -0.00051 -0.00047 2.72899 R3 2.64291 0.00010 0.00002 0.00011 0.00013 2.64304 R4 2.58760 -0.00013 0.00003 -0.00017 -0.00014 2.58747 R5 2.05497 -0.00005 0.00001 -0.00014 -0.00013 2.05483 R6 2.69133 -0.00012 0.00004 -0.00037 -0.00032 2.69101 R7 2.05280 0.00004 -0.00000 0.00012 0.00012 2.05292 R8 2.59032 0.00015 -0.00003 0.00035 0.00032 2.59064 R9 2.05327 -0.00003 0.00000 -0.00008 -0.00007 2.05319 R10 2.70598 0.00009 -0.00003 0.00007 0.00004 2.70602 R11 2.05222 -0.00006 0.00004 -0.00008 -0.00004 2.05218 R12 2.66831 0.00023 -0.00020 0.00041 0.00020 2.66852 R13 2.67030 -0.00011 -0.00020 0.00011 -0.00009 2.67021 R14 2.83279 -0.00015 0.00035 -0.00049 -0.00014 2.83265 R15 2.73135 -0.00015 0.00002 -0.00011 -0.00009 2.73125 R16 2.70536 0.00019 -0.00003 0.00049 0.00046 2.70582 R17 2.64307 0.00008 0.00002 0.00010 0.00012 2.64319 R18 2.70220 -0.00001 0.00001 -0.00013 -0.00012 2.70207 R19 2.05645 -0.00003 0.00000 -0.00006 -0.00006 2.05638 R20 2.58607 0.00013 0.00000 0.00021 0.00021 2.58628 R21 2.05476 0.00001 -0.00000 0.00005 0.00005 2.05481 R22 2.69176 0.00001 0.00002 -0.00005 -0.00002 2.69174 R23 2.05311 -0.00001 0.00000 -0.00002 -0.00002 2.05309 R24 2.58991 -0.00014 -0.00001 -0.00020 -0.00021 2.58970 R25 2.05319 0.00003 -0.00001 0.00006 0.00006 2.05325 R26 2.04874 0.00001 0.00006 -0.00009 -0.00003 2.04871 R27 2.29470 -0.00024 -0.00012 -0.00025 -0.00036 2.29434 R28 2.10384 -0.00008 0.00007 -0.00018 -0.00011 2.10373 A1 2.07837 0.00002 -0.00011 -0.00003 -0.00014 2.07823 A2 2.12407 -0.00000 0.00011 0.00013 0.00024 2.12431 A3 2.08072 -0.00001 -0.00000 -0.00009 -0.00010 2.08062 A4 2.11224 0.00009 -0.00001 0.00032 0.00031 2.11255 A5 2.06442 0.00001 0.00000 0.00031 0.00031 2.06473 A6 2.10652 -0.00010 0.00001 -0.00063 -0.00062 2.10590 A7 2.09562 -0.00007 0.00008 -0.00030 -0.00022 2.09540 A8 2.10078 -0.00001 -0.00002 -0.00032 -0.00034 2.10043 A9 2.08677 0.00009 -0.00006 0.00062 0.00056 2.08733 A10 2.10738 0.00002 -0.00005 0.00003 -0.00002 2.10736 A11 2.08476 -0.00003 0.00001 -0.00003 -0.00002 2.08474 A12 2.09102 0.00001 0.00004 -0.00000 0.00004 2.09106 A13 2.11348 0.00005 -0.00005 0.00019 0.00014 2.11362 A14 2.08375 0.00003 0.00010 0.00043 0.00052 2.08428 A15 2.08577 -0.00008 -0.00004 -0.00060 -0.00065 2.08512 A16 2.05925 -0.00010 0.00015 -0.00022 -0.00007 2.05917 A17 2.08072 -0.00009 -0.00005 0.00005 -0.00000 2.08072 A18 2.14322 0.00019 -0.00010 0.00017 0.00008 2.14329 A19 2.11503 0.00010 0.00017 0.00003 0.00019 2.11522 A20 2.06596 0.00038 -0.00007 0.00122 0.00114 2.06711 A21 2.10086 -0.00040 -0.00001 -0.00117 -0.00119 2.09967 A22 2.07558 0.00003 -0.00004 0.00007 0.00003 2.07561 A23 2.14764 -0.00005 -0.00006 0.00019 0.00013 2.14777 A24 2.05972 0.00003 0.00010 -0.00025 -0.00015 2.05957 A25 2.08434 -0.00006 -0.00000 -0.00019 -0.00020 2.08415 A26 2.07906 -0.00009 -0.00009 -0.00017 -0.00026 2.07880 A27 2.11977 0.00015 0.00009 0.00037 0.00046 2.12022 A28 2.12847 0.00007 -0.00004 0.00028 0.00024 2.12871 A29 2.07777 -0.00007 0.00004 -0.00040 -0.00037 2.07740 A30 2.07693 0.00000 0.00000 0.00013 0.00013 2.07706 A31 2.11101 0.00007 0.00000 0.00038 0.00038 2.11139 A32 2.06455 -0.00001 -0.00000 0.00005 0.00005 2.06459 A33 2.10763 -0.00006 -0.00000 -0.00043 -0.00043 2.10720 A34 2.09523 -0.00000 0.00006 -0.00009 -0.00003 2.09520 A35 2.10085 -0.00006 0.00001 -0.00055 -0.00054 2.10031 A36 2.08710 0.00006 -0.00006 0.00065 0.00058 2.08768 A37 2.11029 -0.00009 -0.00005 -0.00031 -0.00036 2.10993 A38 2.08343 0.00006 0.00000 0.00036 0.00036 2.08379 A39 2.08945 0.00003 0.00005 -0.00005 -0.00000 2.08945 A40 2.11103 0.00007 -0.00002 0.00046 0.00043 2.11146 A41 2.07907 -0.00004 0.00003 0.00010 0.00013 2.07920 A42 2.09294 -0.00003 -0.00001 -0.00055 -0.00056 2.09239 A43 2.17751 -0.00023 0.00003 -0.00140 -0.00144 2.17607 A44 2.01053 0.00023 0.00018 0.00061 0.00073 2.01126 A45 2.09373 0.00027 0.00020 0.00081 0.00094 2.09468 D1 -0.00213 -0.00003 -0.00013 0.00064 0.00051 -0.00162 D2 3.13487 0.00002 -0.00007 0.00088 0.00081 3.13568 D3 -3.13675 -0.00013 -0.00022 0.00004 -0.00018 -3.13693 D4 0.00026 -0.00008 -0.00017 0.00028 0.00012 0.00037 D5 -0.00475 0.00004 0.00024 -0.00104 -0.00080 -0.00555 D6 3.13902 0.00015 0.00010 -0.00048 -0.00038 3.13864 D7 3.13004 0.00015 0.00033 -0.00046 -0.00013 3.12991 D8 -0.00938 0.00026 0.00020 0.00010 0.00030 -0.00908 D9 3.11874 0.00032 0.00031 0.00150 0.00181 3.12055 D10 -0.01533 0.00006 0.00006 0.00085 0.00091 -0.01442 D11 -0.01586 0.00021 0.00022 0.00090 0.00112 -0.01474 D12 3.13325 -0.00005 -0.00003 0.00025 0.00021 3.13347 D13 0.00548 -0.00001 -0.00002 -0.00018 -0.00020 0.00528 D14 3.13971 0.00002 -0.00000 0.00037 0.00037 3.14008 D15 -3.13141 -0.00006 -0.00008 -0.00043 -0.00051 -3.13192 D16 0.00282 -0.00003 -0.00006 0.00012 0.00006 0.00288 D17 -0.00173 0.00003 0.00005 0.00015 0.00020 -0.00153 D18 3.13285 -0.00001 0.00011 -0.00084 -0.00074 3.13212 D19 -3.13602 0.00000 0.00003 -0.00039 -0.00036 -3.13638 D20 -0.00144 -0.00005 0.00009 -0.00138 -0.00129 -0.00273 D21 -0.00542 -0.00002 0.00007 -0.00060 -0.00053 -0.00595 D22 3.11552 -0.00005 -0.00001 0.00061 0.00059 3.11611 D23 -3.13998 0.00003 0.00001 0.00040 0.00041 -3.13957 D24 -0.01905 -0.00000 -0.00007 0.00160 0.00154 -0.01751 D25 0.00853 -0.00002 -0.00021 0.00104 0.00082 0.00935 D26 -3.13533 -0.00013 -0.00007 0.00045 0.00038 -3.13495 D27 -3.11239 0.00001 -0.00013 -0.00018 -0.00031 -3.11270 D28 0.02694 -0.00010 0.00001 -0.00076 -0.00075 0.02619 D29 0.04934 -0.00074 -0.00065 -0.00203 -0.00268 0.04666 D30 3.13568 0.00084 0.00086 -0.00052 0.00035 3.13602 D31 -3.08996 -0.00063 -0.00079 -0.00144 -0.00223 -3.09219 D32 -0.00363 0.00095 0.00072 0.00007 0.00079 -0.00283 D33 -0.06304 0.00075 0.00070 0.00289 0.00359 -0.05945 D34 3.10294 0.00065 0.00045 0.00244 0.00289 3.10582 D35 3.13491 -0.00088 -0.00085 0.00128 0.00043 3.13534 D36 0.01770 -0.00099 -0.00110 0.00082 -0.00027 0.01743 D37 -1.98968 -0.00617 0.00000 0.00000 0.00000 -1.98968 D38 1.09440 -0.00062 0.00471 0.00038 0.00510 1.09950 D39 1.09712 -0.00458 0.00151 0.00153 0.00304 1.10016 D40 -2.10199 0.00097 0.00622 0.00192 0.00814 -2.09384 D41 0.03716 -0.00029 -0.00029 -0.00186 -0.00215 0.03501 D42 -3.11050 -0.00018 -0.00021 -0.00126 -0.00147 -3.11197 D43 -3.12759 -0.00019 -0.00005 -0.00142 -0.00147 -3.12906 D44 0.00794 -0.00008 0.00002 -0.00082 -0.00079 0.00714 D45 3.11374 0.00013 0.00031 -0.00068 -0.00037 3.11337 D46 -0.04643 0.00008 0.00027 0.00008 0.00035 -0.04608 D47 -0.00367 0.00002 0.00006 -0.00113 -0.00107 -0.00474 D48 3.11935 -0.00003 0.00003 -0.00038 -0.00035 3.11899 D49 0.00190 -0.00019 -0.00017 -0.00002 -0.00019 0.00171 D50 3.13598 0.00007 0.00008 0.00063 0.00071 3.13669 D51 -3.13348 -0.00030 -0.00025 -0.00064 -0.00089 -3.13436 D52 0.00059 -0.00005 0.00000 0.00001 0.00002 0.00061 D53 -0.00509 0.00005 -0.00002 0.00087 0.00085 -0.00424 D54 3.13820 -0.00000 -0.00004 0.00061 0.00057 3.13878 D55 3.13031 0.00017 0.00005 0.00149 0.00154 3.13185 D56 -0.00958 0.00011 0.00003 0.00123 0.00127 -0.00832 D57 -0.00221 0.00003 -0.00006 0.00098 0.00092 -0.00129 D58 -3.14002 -0.00003 -0.00001 -0.00030 -0.00030 -3.14032 D59 3.13764 0.00009 -0.00004 0.00124 0.00120 3.13884 D60 -0.00017 0.00003 0.00001 -0.00003 -0.00002 -0.00019 D61 0.00671 -0.00009 0.00015 -0.00298 -0.00283 0.00388 D62 -3.13084 -0.00004 0.00014 -0.00187 -0.00173 -3.13257 D63 -3.13863 -0.00003 0.00009 -0.00172 -0.00162 -3.14026 D64 0.00700 0.00002 0.00008 -0.00060 -0.00052 0.00648 D65 -0.00363 0.00006 -0.00015 0.00304 0.00289 -0.00074 D66 -3.12650 0.00011 -0.00011 0.00228 0.00216 -3.12434 D67 3.13391 0.00001 -0.00013 0.00192 0.00179 3.13569 D68 0.01104 0.00006 -0.00010 0.00116 0.00106 0.01210 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012749 0.001800 NO RMS Displacement 0.002348 0.001200 NO Predicted change in Energy=-3.205736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032050 0.029705 0.004083 2 6 0 0.004240 0.100729 1.431229 3 6 0 1.193605 0.190400 2.103652 4 6 0 2.420633 0.220704 1.381632 5 6 0 2.429595 0.159173 0.012135 6 6 0 1.210335 0.055609 -0.731642 7 6 0 1.178174 -0.018014 -2.141472 8 6 0 -0.046901 -0.059956 -2.844355 9 6 0 -1.281875 -0.101495 -2.094654 10 6 0 -1.239016 -0.056652 -0.697316 11 1 0 -2.173034 -0.083675 -0.139605 12 6 0 -2.522291 -0.180987 -2.801472 13 6 0 -2.552712 -0.212896 -4.169362 14 6 0 -1.337579 -0.165240 -4.911057 15 6 0 -0.126657 -0.091825 -4.273636 16 1 0 0.787288 -0.040171 -4.854476 17 1 0 -1.374529 -0.182685 -5.996821 18 1 0 -3.501163 -0.272177 -4.695951 19 1 0 -3.443185 -0.214190 -2.224234 20 6 0 2.477581 0.017618 -2.887922 21 8 0 2.823724 0.914203 -3.629806 22 1 0 3.166212 -0.832722 -2.682909 23 1 0 3.376200 0.207933 -0.517854 24 1 0 3.358175 0.300953 1.924831 25 1 0 1.207974 0.245180 3.188532 26 1 0 -0.938859 0.085897 1.972265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429372 0.000000 3 C 2.436441 1.369228 0.000000 4 C 2.819535 2.419879 1.424019 0.000000 5 C 2.465060 2.810621 2.429627 1.370908 0.000000 6 C 1.444120 2.476835 2.838545 2.440903 1.431965 7 C 2.463803 3.762501 4.250265 3.743389 2.497093 8 C 2.849888 4.278908 5.107280 4.901680 3.786897 9 C 2.446216 3.758567 4.882517 5.088904 4.275688 10 C 1.398638 2.470052 3.718078 4.218055 3.742807 11 H 2.148794 2.691104 4.054822 4.848566 4.611528 12 C 3.757238 4.937457 6.164906 6.487852 5.705547 13 C 4.881623 6.164656 7.317667 7.465636 6.515116 14 C 5.089304 6.488128 7.465891 7.339691 6.207630 15 C 4.280491 5.709614 6.518631 6.210348 4.996525 16 H 4.927657 6.335859 6.973794 6.451738 5.140119 17 H 6.152902 7.560241 8.506007 8.307078 7.120096 18 H 5.849462 7.068892 8.275834 8.499861 7.584592 19 H 4.081755 5.034512 6.355636 6.897519 6.295259 20 C 3.829110 4.977890 5.156962 4.274761 2.903906 21 O 4.705628 5.850240 6.004475 5.075228 3.740207 22 H 4.265277 5.272147 5.277227 4.264516 2.964747 23 H 3.452586 3.896220 3.411205 2.126339 1.085969 24 H 3.905953 3.395970 2.174755 1.086503 2.130908 25 H 3.424149 2.134937 1.086357 2.176242 3.404299 26 H 2.167764 1.087371 2.139062 3.413680 3.897943 6 7 8 9 10 6 C 0.000000 7 C 1.412118 0.000000 8 C 2.461210 1.413015 0.000000 9 C 2.844924 2.461910 1.445317 0.000000 10 C 2.452163 2.816006 2.455795 1.398714 0.000000 11 H 3.437599 3.904148 3.440447 2.148649 1.088191 12 C 4.274655 3.762393 2.478719 1.429876 2.467737 13 C 5.103973 4.250862 2.838684 2.435540 3.715550 14 C 4.899812 3.744501 2.438892 2.817676 4.216292 15 C 3.788800 2.500831 1.431859 2.466290 3.745483 16 H 4.145589 2.741108 2.176430 3.449901 4.624734 17 H 5.870299 4.626783 3.422820 3.904111 5.302735 18 H 6.166150 5.337242 3.924968 3.423613 4.599222 19 H 4.894473 4.626261 3.455877 2.168122 2.686011 20 C 2.501380 1.498972 2.526049 3.844083 4.314784 21 O 3.426305 2.406658 3.131518 4.499364 5.103716 22 H 2.902074 2.215671 3.308674 4.546011 4.893966 23 H 2.181715 2.741990 4.147528 4.927444 4.626276 24 H 3.424946 4.624821 5.871110 6.152096 5.304498 25 H 3.924755 5.336581 6.169566 5.850776 4.602029 26 H 3.454137 4.627684 4.900683 4.085658 2.690182 11 12 13 14 15 11 H 0.000000 12 C 2.686445 0.000000 13 C 4.049666 1.368600 0.000000 14 C 4.844728 2.419533 1.424405 0.000000 15 C 4.612801 2.813233 2.431311 1.370412 0.000000 16 H 5.567352 3.897174 3.413915 2.129296 1.084131 17 H 5.912223 3.395234 2.174542 1.086532 2.129508 18 H 4.749710 2.134375 1.086448 2.176879 3.405608 19 H 2.444585 1.087360 2.139268 3.413941 3.900561 20 C 5.402936 5.004562 5.196063 4.322263 2.951989 21 O 6.176152 5.519552 5.519741 4.485895 3.182980 22 H 5.961293 5.726944 5.941365 5.068956 3.731263 23 H 5.569749 6.337063 6.975859 6.454394 5.144488 24 H 5.916427 7.559768 8.505399 8.306432 7.121750 25 H 4.755613 7.069416 8.275941 8.500096 7.588067 26 H 2.451926 5.036572 6.357152 6.899433 6.300995 16 17 18 19 20 16 H 0.000000 17 H 2.449227 0.000000 18 H 4.297647 2.494563 0.000000 19 H 4.984512 4.302644 2.473077 0.000000 20 C 2.593794 4.954202 6.252866 5.962356 0.000000 21 O 2.560805 4.942798 6.522911 6.520970 1.214114 22 H 3.317095 5.658876 6.987162 6.654104 1.113248 23 H 5.056710 7.262305 8.061335 7.042296 2.541841 24 H 7.258432 9.240398 9.550589 7.983646 4.900848 25 H 8.059056 9.551078 9.198299 7.151386 6.211842 26 H 7.042718 7.985504 7.152533 4.896152 5.941224 21 22 23 24 25 21 O 0.000000 22 H 2.016348 0.000000 23 H 3.238563 2.411332 0.000000 24 H 5.613885 4.749036 2.444522 0.000000 25 H 7.039032 6.282547 4.294169 2.494677 0.000000 26 H 6.798994 6.274243 4.983505 4.302673 2.472562 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9663972 0.4451262 0.3080653 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0746056309 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000047 0.000380 0.000311 Rot= 1.000000 -0.000076 0.000006 -0.000144 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.838888662 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079298 0.000014771 -0.000068966 2 6 0.000008743 0.000009061 0.000049844 3 6 -0.000040294 0.000004665 0.000000680 4 6 0.000026097 -0.000006907 -0.000062258 5 6 0.000038758 0.000008980 0.000093069 6 6 0.000144859 -0.004425354 0.000249569 7 6 -0.001396155 0.005225731 -0.002280198 8 6 0.000001663 0.000035552 0.000081996 9 6 0.000042553 0.000005655 0.000008548 10 6 -0.000042905 -0.000026051 0.000008934 11 1 0.000003596 0.000002173 0.000000609 12 6 -0.000001461 -0.000000421 -0.000013033 13 6 -0.000025956 -0.000035173 0.000006468 14 6 0.000063446 0.000044399 0.000022405 15 6 -0.000054388 -0.000051648 -0.000086678 16 1 0.000043980 0.000021168 0.000022103 17 1 -0.000002942 -0.000004976 -0.000005254 18 1 0.000002577 0.000003090 0.000006306 19 1 -0.000002263 0.000012760 0.000000213 20 6 0.003513824 0.001679907 0.006237896 21 8 -0.002377400 -0.002550808 -0.004247639 22 1 -0.000006800 0.000032495 -0.000021584 23 1 -0.000012514 0.000006192 0.000008596 24 1 -0.000000206 0.000006151 -0.000000081 25 1 0.000000952 -0.000006993 -0.000002199 26 1 -0.000007062 -0.000004417 -0.000009346 ------------------------------------------------------------------- Cartesian Forces: Max 0.006237896 RMS 0.001332413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005944836 RMS 0.000661859 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 42 out of 61 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= -3.44D-06 DEPred=-3.21D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.6864D+00 4.3831D-02 Trust test= 1.07D+00 RLast= 1.46D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00915 0.01346 0.01465 0.01651 0.01753 Eigenvalues --- 0.01838 0.01895 0.01981 0.02040 0.02059 Eigenvalues --- 0.02143 0.02153 0.02169 0.02177 0.02222 Eigenvalues --- 0.02368 0.02415 0.02454 0.02513 0.02601 Eigenvalues --- 0.02783 0.04844 0.13485 0.13924 0.14506 Eigenvalues --- 0.14591 0.15353 0.15691 0.15832 0.15942 Eigenvalues --- 0.16000 0.16172 0.18775 0.20676 0.20956 Eigenvalues --- 0.21281 0.22037 0.22284 0.22932 0.24269 Eigenvalues --- 0.24576 0.24667 0.28840 0.29901 0.31060 Eigenvalues --- 0.32735 0.34232 0.35012 0.35135 0.35143 Eigenvalues --- 0.35188 0.35197 0.35248 0.35282 0.35737 Eigenvalues --- 0.36067 0.37143 0.37997 0.39219 0.39771 Eigenvalues --- 0.40630 0.41540 0.44193 0.45991 0.48353 Eigenvalues --- 0.48717 0.49513 0.49986 0.51773 0.58038 Eigenvalues --- 0.849851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.29431964D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04603 -0.04603 Iteration 1 RMS(Cart)= 0.00043476 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70112 0.00002 0.00002 0.00005 0.00006 2.70118 R2 2.72899 -0.00003 -0.00002 -0.00013 -0.00015 2.72884 R3 2.64304 0.00003 0.00001 0.00004 0.00004 2.64308 R4 2.58747 -0.00002 -0.00001 -0.00002 -0.00002 2.58744 R5 2.05483 0.00000 -0.00001 0.00001 -0.00000 2.05483 R6 2.69101 0.00003 -0.00001 0.00005 0.00004 2.69104 R7 2.05292 -0.00000 0.00001 -0.00001 -0.00000 2.05292 R8 2.59064 -0.00005 0.00001 -0.00008 -0.00007 2.59058 R9 2.05319 0.00000 -0.00000 0.00000 -0.00000 2.05319 R10 2.70602 0.00005 0.00000 0.00006 0.00007 2.70609 R11 2.05218 -0.00001 -0.00000 -0.00000 -0.00001 2.05218 R12 2.66852 0.00005 0.00001 0.00003 0.00004 2.66855 R13 2.67021 -0.00008 -0.00000 -0.00005 -0.00005 2.67016 R14 2.83265 -0.00002 -0.00001 -0.00005 -0.00006 2.83259 R15 2.73125 -0.00005 -0.00000 -0.00004 -0.00005 2.73120 R16 2.70582 0.00003 0.00002 0.00012 0.00014 2.70596 R17 2.64319 -0.00000 0.00001 -0.00003 -0.00003 2.64316 R18 2.70207 0.00001 -0.00001 0.00001 0.00000 2.70208 R19 2.05638 -0.00000 -0.00000 -0.00000 -0.00001 2.05638 R20 2.58628 0.00001 0.00001 0.00000 0.00001 2.58629 R21 2.05481 0.00000 0.00000 0.00001 0.00001 2.05482 R22 2.69174 0.00003 -0.00000 0.00006 0.00006 2.69179 R23 2.05309 -0.00001 -0.00000 -0.00001 -0.00001 2.05308 R24 2.58970 -0.00005 -0.00001 -0.00009 -0.00010 2.58960 R25 2.05325 0.00001 0.00000 0.00001 0.00001 2.05326 R26 2.04871 0.00003 -0.00000 0.00003 0.00003 2.04874 R27 2.29434 0.00003 -0.00002 0.00004 0.00003 2.29437 R28 2.10373 -0.00003 -0.00001 -0.00006 -0.00006 2.10367 A1 2.07823 0.00001 -0.00001 0.00001 0.00000 2.07823 A2 2.12431 -0.00004 0.00001 -0.00011 -0.00010 2.12421 A3 2.08062 0.00002 -0.00000 0.00010 0.00010 2.08072 A4 2.11255 -0.00000 0.00001 -0.00002 -0.00001 2.11254 A5 2.06473 -0.00001 0.00001 -0.00004 -0.00002 2.06470 A6 2.10590 0.00001 -0.00003 0.00006 0.00003 2.10593 A7 2.09540 -0.00000 -0.00001 0.00002 0.00001 2.09541 A8 2.10043 0.00000 -0.00002 -0.00004 -0.00005 2.10038 A9 2.08733 0.00000 0.00003 0.00002 0.00005 2.08738 A10 2.10736 0.00000 -0.00000 -0.00002 -0.00002 2.10734 A11 2.08474 -0.00000 -0.00000 0.00003 0.00003 2.08476 A12 2.09106 -0.00000 0.00000 -0.00001 -0.00001 2.09106 A13 2.11362 0.00001 0.00001 0.00000 0.00001 2.11363 A14 2.08428 -0.00001 0.00002 0.00009 0.00011 2.08439 A15 2.08512 -0.00000 -0.00003 -0.00009 -0.00012 2.08500 A16 2.05917 -0.00002 -0.00000 0.00002 0.00002 2.05919 A17 2.08072 -0.00005 -0.00000 -0.00001 -0.00001 2.08071 A18 2.14329 0.00006 0.00000 -0.00001 -0.00001 2.14328 A19 2.11522 0.00005 0.00001 -0.00010 -0.00009 2.11512 A20 2.06711 0.00019 0.00005 0.00045 0.00050 2.06761 A21 2.09967 -0.00017 -0.00005 -0.00034 -0.00039 2.09928 A22 2.07561 0.00002 0.00000 0.00010 0.00011 2.07572 A23 2.14777 -0.00006 0.00001 -0.00013 -0.00012 2.14765 A24 2.05957 0.00003 -0.00001 0.00002 0.00001 2.05958 A25 2.08415 -0.00001 -0.00001 -0.00001 -0.00002 2.08412 A26 2.07880 -0.00002 -0.00001 -0.00004 -0.00005 2.07875 A27 2.12022 0.00003 0.00002 0.00005 0.00007 2.12030 A28 2.12871 -0.00001 0.00001 -0.00010 -0.00009 2.12862 A29 2.07740 0.00000 -0.00002 0.00001 -0.00001 2.07739 A30 2.07706 0.00001 0.00001 0.00009 0.00010 2.07715 A31 2.11139 0.00000 0.00002 0.00003 0.00005 2.11144 A32 2.06459 -0.00000 0.00000 0.00002 0.00002 2.06462 A33 2.10720 -0.00000 -0.00002 -0.00005 -0.00007 2.10713 A34 2.09520 0.00000 -0.00000 0.00000 -0.00000 2.09519 A35 2.10031 -0.00001 -0.00003 -0.00008 -0.00010 2.10021 A36 2.08768 0.00000 0.00003 0.00008 0.00010 2.08778 A37 2.10993 -0.00001 -0.00002 -0.00002 -0.00004 2.10990 A38 2.08379 0.00000 0.00002 0.00001 0.00002 2.08381 A39 2.08945 0.00001 -0.00000 0.00002 0.00002 2.08947 A40 2.11146 -0.00001 0.00002 0.00001 0.00003 2.11149 A41 2.07920 -0.00004 0.00001 -0.00021 -0.00020 2.07900 A42 2.09239 0.00005 -0.00003 0.00019 0.00017 2.09255 A43 2.17607 0.00002 -0.00007 -0.00014 -0.00021 2.17586 A44 2.01126 0.00013 0.00003 0.00019 0.00023 2.01149 A45 2.09468 0.00009 0.00004 -0.00004 -0.00000 2.09467 D1 -0.00162 -0.00004 0.00002 0.00015 0.00017 -0.00145 D2 3.13568 0.00001 0.00004 0.00026 0.00030 3.13597 D3 -3.13693 -0.00014 -0.00001 -0.00003 -0.00004 -3.13697 D4 0.00037 -0.00009 0.00001 0.00007 0.00008 0.00045 D5 -0.00555 0.00006 -0.00004 -0.00023 -0.00027 -0.00582 D6 3.13864 0.00016 -0.00002 -0.00010 -0.00012 3.13852 D7 3.12991 0.00015 -0.00001 -0.00005 -0.00006 3.12985 D8 -0.00908 0.00025 0.00001 0.00008 0.00009 -0.00899 D9 3.12055 0.00028 0.00008 -0.00020 -0.00012 3.12044 D10 -0.01442 0.00005 0.00004 0.00008 0.00012 -0.01430 D11 -0.01474 0.00019 0.00005 -0.00039 -0.00034 -0.01508 D12 3.13347 -0.00005 0.00001 -0.00011 -0.00010 3.13337 D13 0.00528 -0.00001 -0.00001 0.00003 0.00002 0.00530 D14 3.14008 0.00002 0.00002 0.00016 0.00018 3.14026 D15 -3.13192 -0.00005 -0.00002 -0.00008 -0.00011 -3.13202 D16 0.00288 -0.00003 0.00000 0.00005 0.00005 0.00293 D17 -0.00153 0.00003 0.00001 -0.00012 -0.00011 -0.00164 D18 3.13212 0.00000 -0.00003 -0.00026 -0.00030 3.13182 D19 -3.13638 0.00000 -0.00002 -0.00026 -0.00027 -3.13665 D20 -0.00273 -0.00002 -0.00006 -0.00040 -0.00046 -0.00319 D21 -0.00595 -0.00001 -0.00002 0.00003 0.00001 -0.00594 D22 3.11611 -0.00006 0.00003 -0.00012 -0.00009 3.11602 D23 -3.13957 0.00002 0.00002 0.00018 0.00020 -3.13937 D24 -0.01751 -0.00003 0.00007 0.00003 0.00010 -0.01741 D25 0.00935 -0.00004 0.00004 0.00014 0.00018 0.00953 D26 -3.13495 -0.00014 0.00002 0.00001 0.00003 -3.13492 D27 -3.11270 0.00001 -0.00001 0.00029 0.00028 -3.11242 D28 0.02619 -0.00009 -0.00003 0.00016 0.00012 0.02631 D29 0.04666 -0.00069 -0.00012 0.00028 0.00015 0.04682 D30 3.13602 0.00084 0.00002 0.00051 0.00052 3.13655 D31 -3.09219 -0.00059 -0.00010 0.00041 0.00031 -3.09188 D32 -0.00283 0.00094 0.00004 0.00064 0.00068 -0.00215 D33 -0.05945 0.00069 0.00017 -0.00033 -0.00016 -0.05961 D34 3.10582 0.00060 0.00013 -0.00014 -0.00001 3.10582 D35 3.13534 -0.00088 0.00002 -0.00059 -0.00057 3.13477 D36 0.01743 -0.00097 -0.00001 -0.00040 -0.00041 0.01702 D37 -1.98968 -0.00594 0.00000 0.00000 -0.00000 -1.98968 D38 1.09950 -0.00076 0.00023 0.00011 0.00035 1.09985 D39 1.10016 -0.00442 0.00014 0.00023 0.00038 1.10054 D40 -2.09384 0.00076 0.00037 0.00035 0.00072 -2.09312 D41 0.03501 -0.00025 -0.00010 0.00002 -0.00008 0.03494 D42 -3.11197 -0.00015 -0.00007 0.00010 0.00004 -3.11193 D43 -3.12906 -0.00017 -0.00007 -0.00016 -0.00022 -3.12929 D44 0.00714 -0.00007 -0.00004 -0.00008 -0.00011 0.00703 D45 3.11337 0.00014 -0.00002 0.00007 0.00006 3.11343 D46 -0.04608 0.00008 0.00002 -0.00060 -0.00058 -0.04666 D47 -0.00474 0.00005 -0.00005 0.00026 0.00021 -0.00453 D48 3.11899 -0.00001 -0.00002 -0.00041 -0.00043 3.11856 D49 0.00171 -0.00019 -0.00001 0.00034 0.00033 0.00204 D50 3.13669 0.00005 0.00003 0.00006 0.00009 3.13678 D51 -3.13436 -0.00029 -0.00004 0.00026 0.00022 -3.13415 D52 0.00061 -0.00005 0.00000 -0.00002 -0.00002 0.00059 D53 -0.00424 0.00004 0.00004 0.00017 0.00021 -0.00403 D54 3.13878 -0.00000 0.00003 0.00033 0.00035 3.13913 D55 3.13185 0.00015 0.00007 0.00025 0.00033 3.13218 D56 -0.00832 0.00010 0.00006 0.00041 0.00047 -0.00785 D57 -0.00129 0.00000 0.00004 -0.00043 -0.00039 -0.00169 D58 -3.14032 -0.00002 -0.00001 0.00012 0.00010 -3.14022 D59 3.13884 0.00005 0.00006 -0.00059 -0.00054 3.13830 D60 -0.00019 0.00003 -0.00000 -0.00004 -0.00004 -0.00023 D61 0.00388 -0.00002 -0.00013 0.00062 0.00049 0.00437 D62 -3.13257 -0.00000 -0.00008 0.00022 0.00014 -3.13242 D63 -3.14026 -0.00000 -0.00007 0.00007 -0.00000 -3.14026 D64 0.00648 0.00001 -0.00002 -0.00032 -0.00035 0.00613 D65 -0.00074 -0.00001 0.00013 -0.00053 -0.00040 -0.00113 D66 -3.12434 0.00006 0.00010 0.00015 0.00025 -3.12409 D67 3.13569 -0.00002 0.00008 -0.00013 -0.00005 3.13564 D68 0.01210 0.00004 0.00005 0.00055 0.00059 0.01269 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002099 0.001800 NO RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-1.879150D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032005 0.029687 0.004130 2 6 0 0.004225 0.100599 1.431315 3 6 0 1.193548 0.190438 2.103768 4 6 0 2.420607 0.221059 1.381775 5 6 0 2.429593 0.159533 0.012312 6 6 0 1.210341 0.055668 -0.731502 7 6 0 1.178234 -0.017994 -2.141352 8 6 0 -0.046854 -0.059856 -2.844158 9 6 0 -1.281844 -0.101480 -2.094537 10 6 0 -1.239019 -0.056890 -0.697205 11 1 0 -2.172990 -0.084058 -0.139432 12 6 0 -2.522189 -0.180936 -2.801489 13 6 0 -2.552525 -0.212978 -4.169384 14 6 0 -1.337340 -0.165016 -4.911031 15 6 0 -0.126516 -0.091749 -4.273517 16 1 0 0.787567 -0.039615 -4.854127 17 1 0 -1.374206 -0.182432 -5.996805 18 1 0 -3.501000 -0.272133 -4.695929 19 1 0 -3.443176 -0.213869 -2.224374 20 6 0 2.477305 0.016976 -2.888359 21 8 0 2.823332 0.913483 -3.630416 22 1 0 3.165626 -0.833732 -2.684020 23 1 0 3.376123 0.208610 -0.517777 24 1 0 3.358115 0.301720 1.924966 25 1 0 1.207831 0.244960 3.188661 26 1 0 -0.938896 0.085423 1.972303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429405 0.000000 3 C 2.436452 1.369216 0.000000 4 C 2.819544 2.419890 1.424039 0.000000 5 C 2.465034 2.810597 2.429599 1.370873 0.000000 6 C 1.444040 2.476795 2.838521 2.440909 1.432000 7 C 2.463746 3.762488 4.250262 3.743402 2.497135 8 C 2.849734 4.278788 5.107173 4.901610 3.786865 9 C 2.446162 3.758516 4.882473 5.088901 4.275712 10 C 1.398660 2.470032 3.718064 4.218089 3.742856 11 H 2.148806 2.691024 4.054734 4.848535 4.611522 12 C 3.757243 4.937475 6.164914 6.487875 5.705571 13 C 4.881611 6.164668 7.317667 7.465641 6.515125 14 C 5.089265 6.488120 7.465865 7.339661 6.207610 15 C 4.280414 5.709572 6.518586 6.210315 4.996516 16 H 4.927389 6.335619 6.973525 6.451452 5.139858 17 H 6.152863 7.560235 8.505979 8.307036 7.120065 18 H 5.849408 7.068851 8.275786 8.499832 7.584577 19 H 4.081867 5.034633 6.355744 6.897638 6.295364 20 C 3.829267 4.978223 5.157466 4.275384 2.904564 21 O 4.705737 5.850578 6.004986 5.075795 3.740713 22 H 4.265734 5.272895 5.278346 4.265949 2.966231 23 H 3.452497 3.896194 3.411227 2.126374 1.085966 24 H 3.905960 3.395986 2.174789 1.086501 2.130872 25 H 3.424146 2.134894 1.086356 2.176289 3.404290 26 H 2.167779 1.087371 2.139071 3.413705 3.897920 6 7 8 9 10 6 C 0.000000 7 C 1.412138 0.000000 8 C 2.461138 1.412986 0.000000 9 C 2.844916 2.461940 1.445291 0.000000 10 C 2.452185 2.816058 2.455743 1.398699 0.000000 11 H 3.437586 3.904197 3.440434 2.148693 1.088187 12 C 4.274647 3.762374 2.478662 1.429877 2.467776 13 C 5.103956 4.250823 2.838672 2.435581 3.715601 14 C 4.899780 3.744442 2.438929 2.817757 4.216359 15 C 3.788772 2.500788 1.431933 2.466341 3.745516 16 H 4.145341 2.740846 2.176383 3.449874 4.624646 17 H 5.870264 4.626717 3.422875 3.904201 5.302810 18 H 6.166106 5.337198 3.924951 3.423597 4.599204 19 H 4.894541 4.626304 3.455844 2.168143 2.686111 20 C 2.501745 1.498942 2.525715 3.843877 4.314820 21 O 3.426556 2.406513 3.131063 4.499060 5.103728 22 H 2.902843 2.215771 3.308256 4.545732 4.894059 23 H 2.181669 2.741908 4.147396 4.927371 4.626253 24 H 3.424952 4.624829 5.871039 6.152089 5.304529 25 H 3.924731 5.336577 6.169445 5.850700 4.601972 26 H 3.454080 4.627645 4.900525 4.085552 2.690093 11 12 13 14 15 11 H 0.000000 12 C 2.686610 0.000000 13 C 4.049838 1.368607 0.000000 14 C 4.844897 2.419564 1.424436 0.000000 15 C 4.612893 2.813196 2.431268 1.370360 0.000000 16 H 5.567335 3.897150 3.413963 2.129364 1.084146 17 H 5.912407 3.395279 2.174589 1.086540 2.129478 18 H 4.749806 2.134313 1.086441 2.176963 3.405601 19 H 2.444833 1.087365 2.139234 3.413951 3.900530 20 C 5.402967 5.004164 5.195488 4.321555 2.951333 21 O 6.176187 5.519009 5.518989 4.484899 3.182086 22 H 5.961356 5.726358 5.940446 5.067885 3.730313 23 H 5.569690 6.336968 6.975732 6.454224 5.144344 24 H 5.916391 7.559782 8.505392 8.306383 7.121704 25 H 4.755461 7.069394 8.275918 8.500058 7.588014 26 H 2.451762 5.036552 6.357135 6.899404 6.300923 16 17 18 19 20 16 H 0.000000 17 H 2.449362 0.000000 18 H 4.297778 2.494710 0.000000 19 H 4.984491 4.302658 2.472918 0.000000 20 C 2.592810 4.953417 6.252281 5.962068 0.000000 21 O 2.559336 4.941675 6.522130 6.520505 1.214128 22 H 3.315894 5.657633 6.986206 6.653703 1.113214 23 H 5.056300 7.262113 8.061196 7.042286 2.542490 24 H 7.258122 9.240332 9.550551 7.983759 4.901531 25 H 8.058787 9.551041 9.198219 7.151457 6.212384 26 H 7.042475 7.985483 7.152450 4.896233 5.941477 21 22 23 24 25 21 O 0.000000 22 H 2.016330 0.000000 23 H 3.238972 2.413171 0.000000 24 H 5.614491 4.750690 2.444584 0.000000 25 H 7.039643 6.283703 4.294240 2.494768 0.000000 26 H 6.799302 6.274814 4.983479 4.302712 2.472532 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9664451 0.4451281 0.3080676 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0805619836 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000015 0.000092 0.000015 Rot= 1.000000 0.000022 -0.000004 0.000020 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) = -652.838888894 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027233 -0.000007079 -0.000019893 2 6 0.000011187 0.000001606 0.000024631 3 6 -0.000033830 -0.000006412 0.000004714 4 6 0.000020789 0.000007483 -0.000035513 5 6 0.000013231 0.000000771 0.000039383 6 6 0.000212016 -0.004401474 0.000217227 7 6 -0.001424266 0.005197131 -0.002254779 8 6 -0.000010901 0.000007493 0.000018658 9 6 0.000033963 -0.000001972 0.000004334 10 6 -0.000020535 0.000003767 0.000008337 11 1 0.000000663 0.000000128 -0.000002794 12 6 -0.000016274 -0.000005368 -0.000021732 13 6 -0.000014493 0.000009630 0.000023650 14 6 0.000024477 -0.000007711 0.000007696 15 6 -0.000011987 0.000003760 -0.000030932 16 1 0.000016468 0.000002273 0.000010600 17 1 -0.000005278 0.000001266 -0.000000249 18 1 0.000004575 -0.000002528 -0.000006016 19 1 0.000003165 -0.000001353 0.000003475 20 6 0.003526337 0.001735298 0.006241726 21 8 -0.002356186 -0.002559716 -0.004233365 22 1 0.000000404 0.000020356 -0.000002253 23 1 -0.000002521 0.000001858 0.000008724 24 1 -0.000000662 -0.000002251 0.000003974 25 1 0.000007673 0.000001997 -0.000001906 26 1 -0.000005247 0.000001047 -0.000007696 ------------------------------------------------------------------- Cartesian Forces: Max 0.006241726 RMS 0.001330278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005929099 RMS 0.000659548 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 42 out of 61 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= -2.32D-07 DEPred=-1.88D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.58D-03 DXMaxT set to 1.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00955 0.01345 0.01470 0.01654 0.01758 Eigenvalues --- 0.01852 0.01902 0.01981 0.02058 0.02083 Eigenvalues --- 0.02150 0.02154 0.02169 0.02187 0.02232 Eigenvalues --- 0.02379 0.02450 0.02466 0.02539 0.02604 Eigenvalues --- 0.02784 0.04886 0.13593 0.13704 0.14504 Eigenvalues --- 0.14672 0.15248 0.15692 0.15787 0.15958 Eigenvalues --- 0.15997 0.16250 0.18626 0.20575 0.20777 Eigenvalues --- 0.21286 0.21953 0.22293 0.22858 0.24174 Eigenvalues --- 0.24355 0.24643 0.26158 0.29294 0.31103 Eigenvalues --- 0.32758 0.33470 0.35012 0.35137 0.35144 Eigenvalues --- 0.35188 0.35202 0.35249 0.35282 0.35633 Eigenvalues --- 0.36028 0.36609 0.37726 0.39230 0.39708 Eigenvalues --- 0.40616 0.41617 0.43659 0.45904 0.47118 Eigenvalues --- 0.48747 0.49283 0.50005 0.50075 0.52671 Eigenvalues --- 0.847461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.35245545D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02904 -0.03707 0.00803 Iteration 1 RMS(Cart)= 0.00016426 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70118 0.00001 -0.00000 0.00005 0.00005 2.70123 R2 2.72884 -0.00001 -0.00000 -0.00005 -0.00005 2.72879 R3 2.64308 0.00002 0.00000 0.00002 0.00002 2.64311 R4 2.58744 -0.00001 0.00000 -0.00004 -0.00003 2.58741 R5 2.05483 0.00000 0.00000 -0.00000 0.00000 2.05483 R6 2.69104 0.00002 0.00000 0.00005 0.00005 2.69110 R7 2.05292 -0.00000 -0.00000 -0.00000 -0.00000 2.05291 R8 2.59058 -0.00002 -0.00000 -0.00005 -0.00005 2.59052 R9 2.05319 0.00000 0.00000 0.00000 0.00000 2.05319 R10 2.70609 0.00003 0.00000 0.00007 0.00007 2.70616 R11 2.05218 -0.00001 0.00000 -0.00001 -0.00001 2.05217 R12 2.66855 0.00001 -0.00000 0.00002 0.00002 2.66857 R13 2.67016 -0.00003 -0.00000 0.00001 0.00000 2.67016 R14 2.83259 -0.00000 -0.00000 -0.00003 -0.00003 2.83256 R15 2.73120 -0.00002 -0.00000 -0.00005 -0.00005 2.73115 R16 2.70596 0.00000 0.00000 0.00006 0.00006 2.70602 R17 2.64316 0.00001 -0.00000 -0.00001 -0.00001 2.64315 R18 2.70208 0.00002 0.00000 0.00004 0.00004 2.70211 R19 2.05638 -0.00000 0.00000 -0.00001 -0.00001 2.05637 R20 2.58629 -0.00001 -0.00000 -0.00002 -0.00002 2.58627 R21 2.05482 -0.00000 -0.00000 -0.00000 -0.00000 2.05482 R22 2.69179 0.00001 0.00000 0.00004 0.00004 2.69183 R23 2.05308 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 R24 2.58960 -0.00001 -0.00000 -0.00005 -0.00005 2.58956 R25 2.05326 0.00000 -0.00000 0.00000 0.00000 2.05327 R26 2.04874 0.00001 0.00000 0.00001 0.00001 2.04875 R27 2.29437 0.00003 0.00000 0.00004 0.00004 2.29441 R28 2.10367 -0.00002 -0.00000 -0.00005 -0.00005 2.10361 A1 2.07823 0.00001 0.00000 0.00003 0.00003 2.07826 A2 2.12421 -0.00001 -0.00000 -0.00009 -0.00009 2.12412 A3 2.08072 0.00001 0.00000 0.00005 0.00006 2.08078 A4 2.11254 -0.00000 -0.00000 0.00000 -0.00000 2.11254 A5 2.06470 -0.00001 -0.00000 -0.00007 -0.00007 2.06463 A6 2.10593 0.00001 0.00001 0.00007 0.00007 2.10601 A7 2.09541 0.00000 0.00000 -0.00002 -0.00002 2.09539 A8 2.10038 0.00001 0.00000 0.00005 0.00005 2.10043 A9 2.08738 -0.00001 -0.00000 -0.00003 -0.00004 2.08734 A10 2.10734 0.00000 -0.00000 0.00001 0.00001 2.10734 A11 2.08476 -0.00001 0.00000 -0.00003 -0.00003 2.08473 A12 2.09106 0.00000 -0.00000 0.00002 0.00002 2.09108 A13 2.11363 0.00000 -0.00000 0.00002 0.00002 2.11365 A14 2.08439 -0.00001 -0.00000 -0.00001 -0.00001 2.08438 A15 2.08500 0.00001 0.00000 -0.00001 -0.00001 2.08499 A16 2.05919 -0.00001 0.00000 -0.00004 -0.00004 2.05915 A17 2.08071 -0.00003 -0.00000 -0.00002 -0.00002 2.08069 A18 2.14328 0.00004 -0.00000 0.00006 0.00006 2.14334 A19 2.11512 0.00006 -0.00000 -0.00004 -0.00004 2.11508 A20 2.06761 0.00008 0.00001 0.00027 0.00028 2.06789 A21 2.09928 -0.00007 -0.00000 -0.00023 -0.00024 2.09904 A22 2.07572 -0.00001 0.00000 0.00005 0.00005 2.07577 A23 2.14765 -0.00001 -0.00000 -0.00006 -0.00007 2.14759 A24 2.05958 0.00002 0.00000 0.00001 0.00001 2.05960 A25 2.08412 0.00000 0.00000 -0.00000 0.00000 2.08412 A26 2.07875 -0.00001 0.00000 -0.00001 -0.00001 2.07875 A27 2.12030 0.00001 -0.00000 0.00001 0.00001 2.12030 A28 2.12862 0.00000 -0.00000 -0.00005 -0.00005 2.12857 A29 2.07739 0.00000 0.00000 0.00002 0.00003 2.07742 A30 2.07715 -0.00000 0.00000 0.00002 0.00003 2.07718 A31 2.11144 -0.00000 -0.00000 0.00000 -0.00000 2.11144 A32 2.06462 -0.00000 0.00000 -0.00001 -0.00001 2.06460 A33 2.10713 0.00001 0.00000 0.00001 0.00001 2.10714 A34 2.09519 0.00000 0.00000 -0.00000 0.00000 2.09519 A35 2.10021 0.00001 0.00000 0.00003 0.00003 2.10024 A36 2.08778 -0.00001 -0.00000 -0.00003 -0.00003 2.08775 A37 2.10990 0.00000 0.00000 0.00000 0.00001 2.10990 A38 2.08381 -0.00001 -0.00000 -0.00003 -0.00004 2.08378 A39 2.08947 0.00000 0.00000 0.00003 0.00003 2.08950 A40 2.11149 -0.00001 -0.00000 -0.00001 -0.00001 2.11147 A41 2.07900 -0.00001 -0.00001 -0.00011 -0.00012 2.07888 A42 2.09255 0.00002 0.00001 0.00012 0.00013 2.09268 A43 2.17586 0.00006 0.00001 -0.00009 -0.00009 2.17577 A44 2.01149 0.00010 0.00000 0.00013 0.00013 2.01162 A45 2.09467 0.00008 -0.00001 -0.00004 -0.00005 2.09462 D1 -0.00145 -0.00004 0.00000 -0.00002 -0.00002 -0.00147 D2 3.13597 0.00000 0.00000 -0.00005 -0.00005 3.13592 D3 -3.13697 -0.00013 0.00000 0.00002 0.00002 -3.13695 D4 0.00045 -0.00009 0.00000 -0.00001 -0.00001 0.00044 D5 -0.00582 0.00006 -0.00000 0.00004 0.00004 -0.00578 D6 3.13852 0.00016 -0.00000 0.00006 0.00006 3.13858 D7 3.12985 0.00015 -0.00000 0.00000 0.00000 3.12985 D8 -0.00899 0.00025 0.00000 0.00002 0.00002 -0.00897 D9 3.12044 0.00029 -0.00002 -0.00002 -0.00003 3.12040 D10 -0.01430 0.00005 -0.00000 -0.00005 -0.00005 -0.01436 D11 -0.01508 0.00019 -0.00002 0.00003 0.00001 -0.01507 D12 3.13337 -0.00005 -0.00000 -0.00001 -0.00001 3.13336 D13 0.00530 -0.00001 0.00000 0.00002 0.00002 0.00532 D14 3.14026 0.00002 0.00000 -0.00001 -0.00001 3.14025 D15 -3.13202 -0.00005 0.00000 0.00004 0.00005 -3.13198 D16 0.00293 -0.00003 0.00000 0.00002 0.00002 0.00295 D17 -0.00164 0.00003 -0.00000 -0.00003 -0.00004 -0.00168 D18 3.13182 0.00001 -0.00000 0.00001 0.00001 3.13183 D19 -3.13665 0.00001 -0.00001 -0.00000 -0.00001 -3.13666 D20 -0.00319 -0.00002 -0.00000 0.00004 0.00004 -0.00316 D21 -0.00594 -0.00000 0.00000 0.00005 0.00006 -0.00588 D22 3.11602 -0.00005 -0.00001 0.00002 0.00001 3.11603 D23 -3.13937 0.00002 0.00000 0.00001 0.00001 -3.13936 D24 -0.01741 -0.00003 -0.00001 -0.00002 -0.00003 -0.01744 D25 0.00953 -0.00004 -0.00000 -0.00006 -0.00006 0.00947 D26 -3.13492 -0.00014 -0.00000 -0.00008 -0.00008 -3.13500 D27 -3.11242 0.00001 0.00001 -0.00003 -0.00002 -3.11244 D28 0.02631 -0.00009 0.00001 -0.00005 -0.00004 0.02628 D29 0.04682 -0.00070 0.00003 -0.00001 0.00001 0.04683 D30 3.13655 0.00083 0.00001 -0.00004 -0.00003 3.13652 D31 -3.09188 -0.00060 0.00003 0.00000 0.00003 -3.09185 D32 -0.00215 0.00093 0.00001 -0.00002 -0.00001 -0.00216 D33 -0.05961 0.00070 -0.00003 -0.00004 -0.00007 -0.05968 D34 3.10582 0.00060 -0.00002 0.00001 -0.00001 3.10581 D35 3.13477 -0.00087 -0.00002 -0.00003 -0.00005 3.13473 D36 0.01702 -0.00096 -0.00001 0.00002 0.00002 0.01704 D37 -1.98968 -0.00593 -0.00000 0.00000 -0.00000 -1.98968 D38 1.09985 -0.00077 -0.00003 -0.00013 -0.00016 1.09969 D39 1.10054 -0.00441 -0.00001 -0.00002 -0.00003 1.10051 D40 -2.09312 0.00075 -0.00004 -0.00015 -0.00019 -2.09331 D41 0.03494 -0.00025 0.00002 0.00008 0.00010 0.03503 D42 -3.11193 -0.00015 0.00001 0.00008 0.00009 -3.11184 D43 -3.12929 -0.00016 0.00001 0.00003 0.00004 -3.12925 D44 0.00703 -0.00007 0.00000 0.00003 0.00003 0.00706 D45 3.11343 0.00013 0.00000 -0.00014 -0.00013 3.11330 D46 -0.04666 0.00009 -0.00002 -0.00014 -0.00016 -0.04682 D47 -0.00453 0.00004 0.00001 -0.00009 -0.00007 -0.00460 D48 3.11856 -0.00000 -0.00001 -0.00009 -0.00010 3.11847 D49 0.00204 -0.00019 0.00001 -0.00008 -0.00007 0.00198 D50 3.13678 0.00005 -0.00000 -0.00004 -0.00005 3.13673 D51 -3.13415 -0.00029 0.00001 -0.00007 -0.00006 -3.13421 D52 0.00059 -0.00005 -0.00000 -0.00004 -0.00004 0.00055 D53 -0.00403 0.00004 -0.00000 -0.00002 -0.00002 -0.00405 D54 3.13913 -0.00001 0.00001 0.00000 0.00001 3.13914 D55 3.13218 0.00014 -0.00000 -0.00002 -0.00002 3.13215 D56 -0.00785 0.00009 0.00000 -0.00000 0.00000 -0.00785 D57 -0.00169 0.00001 -0.00002 0.00006 0.00004 -0.00164 D58 -3.14022 -0.00002 0.00001 -0.00005 -0.00005 -3.14027 D59 3.13830 0.00006 -0.00003 0.00004 0.00002 3.13832 D60 -0.00023 0.00003 -0.00000 -0.00007 -0.00007 -0.00031 D61 0.00437 -0.00003 0.00004 -0.00012 -0.00008 0.00429 D62 -3.13242 -0.00001 0.00002 -0.00003 -0.00002 -3.13244 D63 -3.14026 -0.00001 0.00001 -0.00001 0.00001 -3.14025 D64 0.00613 0.00002 -0.00001 0.00008 0.00007 0.00621 D65 -0.00113 0.00001 -0.00003 0.00013 0.00010 -0.00104 D66 -3.12409 0.00005 -0.00001 0.00013 0.00012 -3.12396 D67 3.13564 -0.00002 -0.00002 0.00005 0.00003 3.13567 D68 0.01269 0.00003 0.00001 0.00005 0.00006 0.01275 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000906 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-3.906636D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4294 -DE/DX = 0.0 ! ! R2 R(1,6) 1.444 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3987 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3692 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.424 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3709 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.432 -DE/DX = 0.0 ! ! R11 R(5,23) 1.086 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4121 -DE/DX = 0.0 ! ! R13 R(7,8) 1.413 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4989 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4453 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4319 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3987 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4299 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3686 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4244 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3704 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0841 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2141 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1132 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0739 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.7085 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2167 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0396 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2989 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6611 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0579 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.343 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5981 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7415 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4481 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8087 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1019 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.4268 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.4618 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.9829 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2159 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.8011 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.1877 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 118.4653 -DE/DX = 0.0001 ! ! A21 A(8,7,20) 120.2799 -DE/DX = -0.0001 ! ! A22 A(7,8,9) 118.9298 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.0514 -DE/DX = 0.0 ! ! A24 A(9,8,15) 118.0053 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.4114 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.1038 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.4841 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.9608 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0258 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0122 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.9765 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2939 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7296 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.0458 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.333 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.621 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.8881 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3937 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.7176 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9792 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.1178 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.8946 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.6675 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 115.2498 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 120.016 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.083 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.678 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.7351 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) 0.0259 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) -0.3337 -DE/DX = 0.0001 ! ! D6 D(2,1,6,7) 179.824 -DE/DX = 0.0002 ! ! D7 D(10,1,6,5) 179.3272 -DE/DX = 0.0002 ! ! D8 D(10,1,6,7) -0.5151 -DE/DX = 0.0002 ! ! D9 D(2,1,10,9) 178.7878 -DE/DX = 0.0003 ! ! D10 D(2,1,10,11) -0.8196 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.8639 -DE/DX = 0.0002 ! ! D12 D(6,1,10,11) 179.5288 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.3036 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9235 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.4518 -DE/DX = -0.0001 ! ! D16 D(26,2,3,25) 0.1681 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0942 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.44 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.717 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.1828 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3402 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.5348 -DE/DX = -0.0001 ! ! D23 D(24,4,5,6) -179.8727 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.9977 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.5461 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.6176 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) -178.3285 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.5077 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 2.6823 -DE/DX = -0.0007 ! ! D30 D(1,6,7,20) 179.7108 -DE/DX = 0.0008 ! ! D31 D(5,6,7,8) -177.1519 -DE/DX = -0.0006 ! ! D32 D(5,6,7,20) -0.1235 -DE/DX = 0.0009 ! ! D33 D(6,7,8,9) -3.4156 -DE/DX = 0.0007 ! ! D34 D(6,7,8,15) 177.9502 -DE/DX = 0.0006 ! ! D35 D(20,7,8,9) 179.6094 -DE/DX = -0.0009 ! ! D36 D(20,7,8,15) 0.9752 -DE/DX = -0.001 ! ! D37 D(6,7,20,21) -114.0001 -DE/DX = -0.0059 ! ! D38 D(6,7,20,22) 63.0166 -DE/DX = -0.0008 ! ! D39 D(8,7,20,21) 63.0563 -DE/DX = -0.0044 ! ! D40 D(8,7,20,22) -119.927 -DE/DX = 0.0008 ! ! D41 D(7,8,9,10) 2.0018 -DE/DX = -0.0003 ! ! D42 D(7,8,9,12) -178.3005 -DE/DX = -0.0002 ! ! D43 D(15,8,9,10) -179.2949 -DE/DX = -0.0002 ! ! D44 D(15,8,9,12) 0.4029 -DE/DX = -0.0001 ! ! D45 D(7,8,15,14) 178.3865 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) -2.6734 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) -0.2595 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.6806 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.1169 -DE/DX = -0.0002 ! ! D50 D(8,9,10,11) 179.7243 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.5734 -DE/DX = -0.0003 ! ! D52 D(12,9,10,11) 0.034 -DE/DX = -0.0001 ! ! D53 D(8,9,12,13) -0.2308 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.8591 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.4604 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.4497 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) -0.0966 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9213 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.8114 -DE/DX = 0.0001 ! ! D60 D(19,12,13,18) -0.0134 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.2504 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.4746 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9236 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.3514 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.065 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.9969 -DE/DX = 0.0001 ! ! D67 D(17,14,15,8) 179.6591 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.7271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00881827 RMS(Int)= 0.00576513 Iteration 2 RMS(Cart)= 0.00018538 RMS(Int)= 0.00576178 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00576178 Iteration 1 RMS(Cart)= 0.00376067 RMS(Int)= 0.00246137 Iteration 2 RMS(Cart)= 0.00160685 RMS(Int)= 0.00274602 Iteration 3 RMS(Cart)= 0.00068684 RMS(Int)= 0.00301314 Iteration 4 RMS(Cart)= 0.00029366 RMS(Int)= 0.00314677 Iteration 5 RMS(Cart)= 0.00012557 RMS(Int)= 0.00320693 Iteration 6 RMS(Cart)= 0.00005370 RMS(Int)= 0.00323317 Iteration 7 RMS(Cart)= 0.00002296 RMS(Int)= 0.00324448 Iteration 8 RMS(Cart)= 0.00000982 RMS(Int)= 0.00324934 Iteration 9 RMS(Cart)= 0.00000420 RMS(Int)= 0.00325141 Iteration 10 RMS(Cart)= 0.00000180 RMS(Int)= 0.00325230 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00325268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031905 0.025381 0.001451 2 6 0 0.005390 0.103406 1.428265 3 6 0 1.195175 0.196364 2.099381 4 6 0 2.421668 0.223318 1.376274 5 6 0 2.429623 0.154450 0.007181 6 6 0 1.209848 0.046578 -0.735320 7 6 0 1.177487 -0.037389 -2.144743 8 6 0 -0.048976 -0.069984 -2.845952 9 6 0 -1.283576 -0.106953 -2.095460 10 6 0 -1.239634 -0.061558 -0.698337 11 1 0 -2.173240 -0.084312 -0.139764 12 6 0 -2.524830 -0.180558 -2.801482 13 6 0 -2.556434 -0.210503 -4.169370 14 6 0 -1.341672 -0.166067 -4.911948 15 6 0 -0.130043 -0.098880 -4.275342 16 1 0 0.783868 -0.050122 -4.856523 17 1 0 -1.379539 -0.181651 -5.997718 18 1 0 -3.505562 -0.264950 -4.695243 19 1 0 -3.445484 -0.209924 -2.223645 20 6 0 2.474928 0.012161 -2.893732 21 8 0 2.849367 0.956122 -3.559720 22 1 0 3.169104 -0.834567 -2.692843 23 1 0 3.375824 0.199945 -0.523804 24 1 0 3.359594 0.306611 1.918350 25 1 0 1.210320 0.256597 3.183959 26 1 0 -0.937412 0.091903 1.969901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429433 0.000000 3 C 2.436447 1.369171 0.000000 4 C 2.819457 2.419811 1.424042 0.000000 5 C 2.464917 2.810515 2.429593 1.370847 0.000000 6 C 1.444033 2.476903 2.838694 2.441019 1.432060 7 C 2.464288 3.762980 4.250593 3.743463 2.497083 8 C 2.849050 4.278078 5.106386 4.900745 3.786053 9 C 2.445654 3.757968 4.881895 5.088305 4.275194 10 C 1.398524 2.469764 3.717801 4.217855 3.742708 11 H 2.148788 2.690796 4.054476 4.848318 4.611394 12 C 3.756796 4.936943 6.164331 6.487265 5.705036 13 C 4.881048 6.164008 7.316923 7.464842 6.514410 14 C 5.088578 6.487333 7.464964 7.338670 6.206708 15 C 4.279723 5.708800 6.517705 6.209332 4.995606 16 H 4.926570 6.334679 6.972412 6.450187 5.138675 17 H 6.152154 7.559398 8.505002 8.305957 7.119093 18 H 5.848890 7.068226 8.275062 8.499045 7.583872 19 H 4.081536 5.034198 6.355261 6.897144 6.294938 20 C 3.829683 4.978614 5.157798 4.275555 2.904754 21 O 4.674393 5.804768 5.944663 5.008389 3.679898 22 H 4.271439 5.279433 5.284376 4.270304 2.969026 23 H 3.452388 3.896116 3.411208 2.126324 1.085960 24 H 3.905875 3.395904 2.174773 1.086503 2.130860 25 H 3.424171 2.134898 1.086355 2.176281 3.404270 26 H 2.167756 1.087371 2.139066 3.413661 3.897834 6 7 8 9 10 6 C 0.000000 7 C 1.412292 0.000000 8 C 2.460283 1.413141 0.000000 9 C 2.844418 2.462538 1.445282 0.000000 10 C 2.452147 2.816939 2.455604 1.398551 0.000000 11 H 3.437602 3.905062 3.440372 2.148665 1.088183 12 C 4.274159 3.762838 2.478721 1.429894 2.467612 13 C 5.103300 4.251029 2.838754 2.435568 3.715403 14 C 4.898948 3.744348 2.438982 2.817707 4.216142 15 C 3.787905 2.500574 1.431979 2.466290 3.745337 16 H 4.144288 2.740228 2.176331 3.449786 4.624414 17 H 5.869399 4.626511 3.422936 3.904152 5.302587 18 H 6.165479 5.337394 3.925031 3.423603 4.599028 19 H 4.894183 4.626862 3.455882 2.168152 2.685955 20 C 2.502070 1.498931 2.525692 3.844187 4.315456 21 O 3.390063 2.405080 3.156382 4.511696 5.093438 22 H 2.906372 2.214147 3.311203 4.551114 4.900262 23 H 2.181676 2.741616 4.146624 4.926895 4.626154 24 H 3.425053 4.624786 5.870157 6.151482 5.304290 25 H 3.924903 5.336907 6.168656 5.850124 4.601709 26 H 3.454128 4.628153 4.899793 4.084915 2.689681 11 12 13 14 15 11 H 0.000000 12 C 2.686563 0.000000 13 C 4.049751 1.368580 0.000000 14 C 4.844784 2.419533 1.424445 0.000000 15 C 4.612795 2.813172 2.431268 1.370337 0.000000 16 H 5.567178 3.897138 3.414018 2.129421 1.084150 17 H 5.912280 3.395234 2.174574 1.086542 2.129476 18 H 4.749747 2.134312 1.086439 2.176960 3.405586 19 H 2.444779 1.087365 2.139219 3.413931 3.900505 20 C 5.403621 5.004321 5.195328 4.321041 2.950771 21 O 6.164835 5.545174 5.563755 4.544517 3.240683 22 H 5.968395 5.732400 5.945702 5.071333 3.732279 23 H 5.569596 6.336428 6.974977 6.453258 5.143388 24 H 5.916157 7.559140 8.504536 8.305317 7.120661 25 H 4.755191 7.068802 8.275148 8.499119 7.587102 26 H 2.451328 5.035894 6.356361 6.898537 6.300104 16 17 18 19 20 16 H 0.000000 17 H 2.449480 0.000000 18 H 4.297833 2.494665 0.000000 19 H 4.984476 4.302622 2.472941 0.000000 20 C 2.591546 4.952696 6.252078 5.962350 0.000000 21 O 2.638278 5.012185 6.570049 6.539871 1.214416 22 H 3.314546 5.660269 6.991797 6.660563 1.113186 23 H 5.055020 7.261048 8.060428 7.041853 2.542329 24 H 7.256757 9.239151 9.549694 7.983234 4.901578 25 H 8.057623 9.550007 9.197466 7.150968 6.212674 26 H 7.041522 7.984564 7.151705 4.895646 5.941830 21 22 23 24 25 21 O 0.000000 22 H 2.015012 0.000000 23 H 3.172657 2.411987 0.000000 24 H 5.539986 4.754122 2.444536 0.000000 25 H 6.975172 6.290015 4.294197 2.494724 0.000000 26 H 6.757461 6.281958 4.983396 4.302676 2.472613 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9661654 0.4452978 0.3084765 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.1012540231 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.02D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001915 -0.006551 0.004281 Rot= 0.999999 -0.000897 0.000590 -0.000972 Ang= -0.17 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) = -652.837503721 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172159 -0.000042245 -0.000205745 2 6 0.000101665 -0.000009849 0.000009860 3 6 -0.000020712 0.000007427 0.000003823 4 6 0.000034788 0.000004898 -0.000049082 5 6 0.000209455 -0.000221384 0.000099632 6 6 0.001111390 -0.004657637 -0.000092567 7 6 -0.004882405 0.005965981 -0.004531758 8 6 0.000135298 -0.000814563 0.000730936 9 6 -0.000068862 0.000085746 -0.000070404 10 6 -0.000098712 0.000147610 0.000040047 11 1 0.000010161 -0.000062790 -0.000003728 12 6 0.000027314 0.000007736 -0.000019618 13 6 -0.000001500 -0.000018753 0.000044122 14 6 0.000168725 0.000036343 -0.000227225 15 6 -0.000141427 -0.000159748 0.000382506 16 1 0.000312962 0.000002139 -0.000176266 17 1 -0.000017045 0.000038755 -0.000007020 18 1 0.000023881 -0.000007679 -0.000022203 19 1 -0.000003003 -0.000000536 -0.000005333 20 6 0.008530797 0.005420921 0.013685560 21 8 -0.004062041 -0.004003803 -0.006663445 22 1 -0.001127969 -0.001787348 -0.002961302 23 1 -0.000061148 0.000056554 0.000074662 24 1 -0.000002047 0.000033629 -0.000006605 25 1 -0.000001486 -0.000003108 0.000003602 26 1 -0.000005920 -0.000018296 -0.000032449 ------------------------------------------------------------------- Cartesian Forces: Max 0.013685560 RMS 0.002492075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009210378 RMS 0.001122722 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00957 0.01346 0.01472 0.01654 0.01758 Eigenvalues --- 0.01853 0.01903 0.01981 0.02058 0.02083 Eigenvalues --- 0.02150 0.02154 0.02169 0.02187 0.02232 Eigenvalues --- 0.02379 0.02450 0.02466 0.02540 0.02604 Eigenvalues --- 0.02785 0.04920 0.13593 0.13704 0.14504 Eigenvalues --- 0.14672 0.15247 0.15692 0.15787 0.15958 Eigenvalues --- 0.15997 0.16251 0.18623 0.20562 0.20772 Eigenvalues --- 0.21281 0.21951 0.22290 0.22855 0.24166 Eigenvalues --- 0.24353 0.24643 0.26149 0.29294 0.31099 Eigenvalues --- 0.32757 0.33467 0.35012 0.35137 0.35144 Eigenvalues --- 0.35188 0.35202 0.35249 0.35282 0.35632 Eigenvalues --- 0.36028 0.36607 0.37725 0.39230 0.39706 Eigenvalues --- 0.40615 0.41616 0.43655 0.45899 0.47115 Eigenvalues --- 0.48744 0.49282 0.50002 0.50074 0.52661 Eigenvalues --- 0.847471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.87812977D-04 EMin= 9.57083638D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01812909 RMS(Int)= 0.00084121 Iteration 2 RMS(Cart)= 0.00078305 RMS(Int)= 0.00017011 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00017011 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70124 -0.00000 0.00000 0.00029 0.00029 2.70152 R2 2.72883 0.00018 0.00000 0.00002 0.00002 2.72884 R3 2.64283 0.00025 0.00000 0.00069 0.00067 2.64350 R4 2.58736 0.00004 0.00000 -0.00000 -0.00000 2.58735 R5 2.05483 -0.00001 0.00000 0.00007 0.00007 2.05491 R6 2.69105 0.00004 0.00000 0.00120 0.00120 2.69225 R7 2.05291 0.00000 0.00000 -0.00004 -0.00004 2.05288 R8 2.59052 -0.00006 0.00000 -0.00091 -0.00090 2.58962 R9 2.05319 -0.00000 0.00000 0.00003 0.00003 2.05323 R10 2.70620 0.00015 0.00000 0.00025 0.00025 2.70646 R11 2.05217 -0.00009 0.00000 0.00060 0.00060 2.05277 R12 2.66885 -0.00047 0.00000 -0.00322 -0.00321 2.66564 R13 2.67045 -0.00087 0.00000 -0.00347 -0.00346 2.66699 R14 2.83257 0.00085 0.00000 0.00591 0.00591 2.83848 R15 2.73119 -0.00028 0.00000 -0.00030 -0.00030 2.73089 R16 2.70605 -0.00017 0.00000 0.00024 0.00024 2.70629 R17 2.64288 0.00005 0.00000 0.00034 0.00033 2.64320 R18 2.70211 0.00003 0.00000 0.00055 0.00054 2.70265 R19 2.05637 -0.00001 0.00000 -0.00012 -0.00012 2.05625 R20 2.58624 0.00016 0.00000 -0.00009 -0.00009 2.58615 R21 2.05482 -0.00000 0.00000 -0.00004 -0.00004 2.05478 R22 2.69181 0.00011 0.00000 0.00079 0.00078 2.69259 R23 2.05307 -0.00001 0.00000 -0.00001 -0.00001 2.05307 R24 2.58956 -0.00009 0.00000 -0.00056 -0.00056 2.58900 R25 2.05327 0.00001 0.00000 -0.00006 -0.00006 2.05320 R26 2.04875 0.00036 0.00000 0.00123 0.00123 2.04997 R27 2.29491 -0.00071 0.00000 -0.00186 -0.00186 2.29305 R28 2.10362 0.00012 0.00000 0.00069 0.00069 2.10431 A1 2.07836 -0.00019 0.00000 -0.00162 -0.00162 2.07674 A2 2.12396 0.00001 0.00000 0.00121 0.00121 2.12517 A3 2.08084 0.00017 0.00000 0.00042 0.00042 2.08126 A4 2.11255 0.00008 0.00000 -0.00006 -0.00006 2.11250 A5 2.06463 -0.00007 0.00000 -0.00062 -0.00062 2.06401 A6 2.10599 -0.00001 0.00000 0.00068 0.00068 2.10667 A7 2.09534 0.00006 0.00000 0.00111 0.00110 2.09645 A8 2.10046 -0.00003 0.00000 0.00021 0.00021 2.10067 A9 2.08736 -0.00003 0.00000 -0.00132 -0.00132 2.08605 A10 2.10736 -0.00001 0.00000 -0.00081 -0.00081 2.10654 A11 2.08473 0.00001 0.00000 -0.00026 -0.00026 2.08446 A12 2.09107 0.00000 0.00000 0.00108 0.00108 2.09216 A13 2.11374 -0.00007 0.00000 -0.00068 -0.00068 2.11306 A14 2.08436 -0.00001 0.00000 0.00189 0.00189 2.08625 A15 2.08493 0.00008 0.00000 -0.00123 -0.00124 2.08370 A16 2.05897 0.00014 0.00000 0.00210 0.00209 2.06106 A17 2.08128 -0.00049 0.00000 -0.00097 -0.00094 2.08034 A18 2.14293 0.00035 0.00000 -0.00113 -0.00114 2.14179 A19 2.11350 0.00048 0.00000 0.00261 0.00250 2.11601 A20 2.06788 -0.00046 0.00000 0.00156 0.00139 2.06928 A21 2.09908 0.00011 0.00000 -0.00198 -0.00215 2.09693 A22 2.07637 0.00030 0.00000 -0.00009 -0.00007 2.07630 A23 2.14708 -0.00056 0.00000 -0.00163 -0.00165 2.14543 A24 2.05947 0.00026 0.00000 0.00182 0.00181 2.06128 A25 2.08411 -0.00029 0.00000 -0.00012 -0.00013 2.08399 A26 2.07882 -0.00015 0.00000 -0.00166 -0.00166 2.07717 A27 2.12022 0.00044 0.00000 0.00179 0.00179 2.12201 A28 2.12824 -0.00012 0.00000 -0.00099 -0.00101 2.12723 A29 2.07757 0.00006 0.00000 0.00077 0.00078 2.07834 A30 2.07733 0.00006 0.00000 0.00027 0.00027 2.07760 A31 2.11143 -0.00004 0.00000 0.00019 0.00018 2.11162 A32 2.06461 0.00002 0.00000 -0.00023 -0.00023 2.06438 A33 2.10714 0.00001 0.00000 0.00004 0.00004 2.10719 A34 2.09517 0.00007 0.00000 0.00099 0.00099 2.09616 A35 2.10025 -0.00000 0.00000 0.00037 0.00037 2.10061 A36 2.08776 -0.00007 0.00000 -0.00136 -0.00136 2.08641 A37 2.10991 -0.00017 0.00000 -0.00099 -0.00099 2.10892 A38 2.08377 0.00007 0.00000 -0.00029 -0.00029 2.08348 A39 2.08949 0.00010 0.00000 0.00127 0.00127 2.09076 A40 2.11153 0.00002 0.00000 -0.00034 -0.00034 2.11119 A41 2.07884 -0.00003 0.00000 -0.00061 -0.00061 2.07823 A42 2.09268 0.00001 0.00000 0.00096 0.00096 2.09363 A43 2.17317 0.00033 0.00000 0.00018 -0.00097 2.17220 A44 2.00915 0.00101 0.00000 0.00613 0.00497 2.01412 A45 2.09201 0.00010 0.00000 0.00476 0.00361 2.09561 D1 -0.00077 -0.00004 0.00000 -0.00220 -0.00220 -0.00296 D2 3.13582 0.00001 0.00000 -0.00154 -0.00154 3.13428 D3 -3.13454 -0.00016 0.00000 -0.00334 -0.00334 -3.13788 D4 0.00205 -0.00011 0.00000 -0.00268 -0.00268 -0.00064 D5 -0.00689 0.00009 0.00000 0.00424 0.00424 -0.00265 D6 3.13584 0.00018 0.00000 0.00220 0.00220 3.13803 D7 3.12708 0.00020 0.00000 0.00535 0.00536 3.13244 D8 -0.01338 0.00030 0.00000 0.00332 0.00331 -0.01007 D9 3.11527 0.00042 0.00000 0.00666 0.00665 3.12192 D10 -0.01521 0.00004 0.00000 0.00103 0.00103 -0.01417 D11 -0.01850 0.00030 0.00000 0.00553 0.00552 -0.01298 D12 3.13421 -0.00007 0.00000 -0.00010 -0.00010 3.13411 D13 0.00544 -0.00002 0.00000 -0.00036 -0.00035 0.00509 D14 3.13994 0.00001 0.00000 -0.00024 -0.00024 3.13969 D15 -3.13103 -0.00007 0.00000 -0.00102 -0.00102 -3.13205 D16 0.00347 -0.00004 0.00000 -0.00091 -0.00091 0.00255 D17 -0.00223 0.00003 0.00000 0.00078 0.00078 -0.00145 D18 3.13170 -0.00001 0.00000 0.00180 0.00180 3.13351 D19 -3.13677 -0.00000 0.00000 0.00066 0.00066 -3.13611 D20 -0.00284 -0.00004 0.00000 0.00169 0.00169 -0.00115 D21 -0.00578 0.00002 0.00000 0.00144 0.00144 -0.00434 D22 3.11698 -0.00009 0.00000 0.00007 0.00007 3.11705 D23 -3.13968 0.00006 0.00000 0.00041 0.00041 -3.13927 D24 -0.01693 -0.00005 0.00000 -0.00095 -0.00095 -0.01788 D25 0.01019 -0.00008 0.00000 -0.00391 -0.00391 0.00628 D26 -3.13258 -0.00018 0.00000 -0.00180 -0.00179 -3.13437 D27 -3.11256 0.00003 0.00000 -0.00258 -0.00258 -3.11514 D28 0.02786 -0.00007 0.00000 -0.00046 -0.00046 0.02740 D29 0.05917 -0.00092 0.00000 -0.01342 -0.01343 0.04573 D30 3.12178 0.00098 0.00000 0.01808 0.01812 3.13990 D31 -3.08123 -0.00082 0.00000 -0.01556 -0.01558 -3.09681 D32 -0.01862 0.00108 0.00000 0.01594 0.01598 -0.00265 D33 -0.07204 0.00093 0.00000 0.01466 0.01467 -0.05737 D34 3.09511 0.00079 0.00000 0.00988 0.00990 3.10501 D35 -3.13324 -0.00098 0.00000 -0.01757 -0.01755 3.13239 D36 0.03390 -0.00112 0.00000 -0.02235 -0.02232 0.01158 D37 -1.88496 -0.00921 0.00000 0.00000 0.00000 -1.88496 D38 1.11326 0.00248 0.00000 0.08959 0.08963 1.20289 D39 1.17832 -0.00731 0.00000 0.03145 0.03142 1.20974 D40 -2.10665 0.00438 0.00000 0.12104 0.12105 -1.98560 D41 0.03951 -0.00037 0.00000 -0.00589 -0.00588 0.03363 D42 -3.10910 -0.00022 0.00000 -0.00432 -0.00432 -3.11341 D43 -3.12635 -0.00024 0.00000 -0.00141 -0.00139 -3.12773 D44 0.00823 -0.00009 0.00000 0.00017 0.00018 0.00841 D45 3.11089 0.00023 0.00000 0.00422 0.00422 3.11511 D46 -0.04837 0.00013 0.00000 0.00473 0.00472 -0.04364 D47 -0.00538 0.00008 0.00000 -0.00049 -0.00049 -0.00587 D48 3.11855 -0.00001 0.00000 0.00002 0.00001 3.11856 D49 0.00537 -0.00026 0.00000 -0.00423 -0.00422 0.00115 D50 3.13584 0.00012 0.00000 0.00140 0.00140 3.13725 D51 -3.12904 -0.00041 0.00000 -0.00583 -0.00581 -3.13485 D52 0.00144 -0.00004 0.00000 -0.00019 -0.00019 0.00125 D53 -0.00477 0.00004 0.00000 -0.00017 -0.00017 -0.00494 D54 3.13924 -0.00001 0.00000 -0.00072 -0.00072 3.13853 D55 3.12965 0.00020 0.00000 0.00143 0.00142 3.13107 D56 -0.00952 0.00014 0.00000 0.00088 0.00087 -0.00864 D57 -0.00179 0.00002 0.00000 0.00046 0.00046 -0.00133 D58 -3.13995 -0.00002 0.00000 -0.00108 -0.00108 -3.14103 D59 3.13732 0.00008 0.00000 0.00102 0.00102 3.13834 D60 -0.00084 0.00004 0.00000 -0.00052 -0.00052 -0.00136 D61 0.00485 -0.00003 0.00000 -0.00077 -0.00077 0.00408 D62 -3.13230 0.00001 0.00000 0.00088 0.00088 -3.13141 D63 -3.14015 0.00001 0.00000 0.00076 0.00076 -3.13939 D64 0.00589 0.00004 0.00000 0.00241 0.00241 0.00830 D65 -0.00112 -0.00003 0.00000 0.00078 0.00078 -0.00034 D66 -3.12491 0.00007 0.00000 0.00029 0.00029 -3.12462 D67 3.13602 -0.00006 0.00000 -0.00088 -0.00088 3.13513 D68 0.01223 0.00003 0.00000 -0.00137 -0.00138 0.01085 Item Value Threshold Converged? Maximum Force 0.003686 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.142013 0.001800 NO RMS Displacement 0.018145 0.001200 NO Predicted change in Energy=-3.532397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034192 0.032439 0.005334 2 6 0 0.004549 0.104269 1.432586 3 6 0 1.195045 0.194424 2.102823 4 6 0 2.422123 0.224318 1.379571 5 6 0 2.428985 0.161936 0.010641 6 6 0 1.207867 0.059891 -0.730734 7 6 0 1.174942 -0.015104 -2.138948 8 6 0 -0.048479 -0.061063 -2.841035 9 6 0 -1.283840 -0.102683 -2.092344 10 6 0 -1.241913 -0.055597 -0.695042 11 1 0 -2.175867 -0.083187 -0.137389 12 6 0 -2.522725 -0.184482 -2.802199 13 6 0 -2.550155 -0.217569 -4.170057 14 6 0 -1.333823 -0.168865 -4.910589 15 6 0 -0.124723 -0.093472 -4.270745 16 1 0 0.791720 -0.041191 -4.848833 17 1 0 -1.369845 -0.186244 -5.996361 18 1 0 -3.497182 -0.279247 -4.698903 19 1 0 -3.444830 -0.218039 -2.226950 20 6 0 2.475134 0.016866 -2.890384 21 8 0 2.863696 0.958040 -3.550402 22 1 0 3.119805 -0.882809 -2.767994 23 1 0 3.374079 0.209291 -0.522799 24 1 0 3.359989 0.303669 1.922378 25 1 0 1.211567 0.250182 3.187601 26 1 0 -0.938041 0.089644 1.974592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429584 0.000000 3 C 2.436539 1.369169 0.000000 4 C 2.821140 2.421133 1.424678 0.000000 5 C 2.466585 2.811253 2.429175 1.370368 0.000000 6 C 1.444042 2.475863 2.836777 2.440255 1.432194 7 C 2.462156 3.760309 4.246990 3.740690 2.494935 8 C 2.847941 4.277147 5.104249 4.898861 3.784127 9 C 2.445431 3.758712 4.881861 5.088742 4.275236 10 C 1.398881 2.471038 3.718780 4.219898 3.744436 11 H 2.149537 2.693358 4.056928 4.851520 4.613747 12 C 3.757938 4.940031 6.166411 6.488902 5.705393 13 C 4.881236 6.166013 7.317464 7.464395 6.512611 14 C 5.088798 6.488583 7.464254 7.336746 6.203761 15 C 4.278890 5.708222 6.515139 6.205924 4.991686 16 H 4.924479 6.332222 6.967332 6.443736 5.131899 17 H 6.152409 7.560596 8.504137 8.303732 7.115927 18 H 5.849726 7.071377 8.276765 8.499389 7.582474 19 H 4.083905 5.039276 6.359677 6.901001 6.297055 20 C 3.831728 4.979909 5.157739 4.275320 2.905016 21 O 4.679503 5.808082 5.943606 5.003796 3.674749 22 H 4.298456 5.322031 5.346960 4.349113 3.047874 23 H 3.453478 3.897216 3.412082 2.127312 1.086279 24 H 3.907568 3.396856 2.175196 1.086521 2.131101 25 H 3.424347 2.135008 1.086336 2.176026 3.403376 26 H 2.167531 1.087410 2.139504 3.415098 3.898615 6 7 8 9 10 6 C 0.000000 7 C 1.410594 0.000000 8 C 2.458944 1.411311 0.000000 9 C 2.844119 2.460782 1.445125 0.000000 10 C 2.452760 2.815615 2.455524 1.398724 0.000000 11 H 3.438340 3.903690 3.440345 2.148940 1.088122 12 C 4.274108 3.760496 2.477627 1.430182 2.469251 13 C 5.101829 4.247675 2.837107 2.435907 3.716647 14 C 4.897316 3.741595 2.438602 2.819465 4.218069 15 C 3.785630 2.497965 1.432108 2.467603 3.746357 16 H 4.140307 2.736972 2.176599 3.451081 4.624916 17 H 5.867880 4.624377 3.423121 3.905858 5.304471 18 H 6.164322 5.334031 3.923370 3.424063 4.600778 19 H 4.895252 4.625064 3.454987 2.168249 2.688117 20 C 2.504377 1.502057 2.525298 3.844612 4.317547 21 O 3.391013 2.406471 3.165839 4.522512 5.102604 22 H 2.948664 2.220609 3.273931 4.522962 4.899591 23 H 2.181292 2.738338 4.142610 4.925140 4.626793 24 H 3.424917 4.622814 5.868627 6.152094 5.306360 25 H 3.922955 5.333277 6.166770 5.850589 4.603041 26 H 3.453200 4.625676 4.899418 4.086139 2.690795 11 12 13 14 15 11 H 0.000000 12 C 2.689198 0.000000 13 C 4.052230 1.368533 0.000000 14 C 4.847661 2.420545 1.424859 0.000000 15 C 4.614318 2.813418 2.430691 1.370039 0.000000 16 H 5.568307 3.898050 3.414671 2.130269 1.084799 17 H 5.915053 3.395851 2.174741 1.086509 2.129950 18 H 4.753076 2.134487 1.086436 2.176493 3.404602 19 H 2.448411 1.087343 2.139184 3.414775 3.900733 20 C 5.405626 5.002690 5.190959 4.315538 2.945645 21 O 6.174950 5.556860 5.574569 4.554030 3.248880 22 H 5.966877 5.685682 5.878501 4.993519 3.661732 23 H 5.570995 6.334273 6.970025 6.446707 5.136183 24 H 5.919290 7.560836 8.504073 8.303288 7.117282 25 H 4.758299 7.071887 8.276744 8.499135 7.584899 26 H 2.454087 5.040248 6.360032 6.901390 6.300734 16 17 18 19 20 16 H 0.000000 17 H 2.451576 0.000000 18 H 4.298120 2.493514 0.000000 19 H 4.985369 4.302910 2.473265 0.000000 20 C 2.583171 4.946939 6.247158 5.961651 0.000000 21 O 2.641490 5.021452 6.581087 6.552266 1.213431 22 H 3.233913 5.573555 6.919337 6.620353 1.113550 23 H 5.044392 7.254043 8.055603 7.041609 2.539801 24 H 7.250119 9.236762 9.549971 7.987155 4.901826 25 H 8.052667 9.549834 9.200520 7.156719 6.212322 26 H 7.040477 7.987406 7.156872 4.902205 5.943319 21 22 23 24 25 21 O 0.000000 22 H 2.016551 0.000000 23 H 3.160300 2.509628 0.000000 24 H 5.534060 4.844068 2.447038 0.000000 25 H 6.973613 6.355639 4.294787 2.493866 0.000000 26 H 6.762608 6.316953 4.984542 4.303672 2.473455 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9647866 0.4455109 0.3083919 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0326402992 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000152 0.005350 0.004822 Rot= 1.000000 -0.000021 0.000435 -0.000412 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.837872764 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112318 0.000156055 0.000089622 2 6 -0.000037924 -0.000005137 -0.000099917 3 6 0.000240661 0.000065427 -0.000042024 4 6 -0.000214095 -0.000102104 0.000301102 5 6 -0.000065634 0.000038361 -0.000212038 6 6 0.000400150 -0.004059756 0.000342257 7 6 -0.001265233 0.005086944 -0.002284576 8 6 0.000049924 -0.000205122 -0.000109717 9 6 -0.000231882 0.000063381 -0.000070233 10 6 0.000182832 -0.000100210 -0.000068723 11 1 0.000012483 -0.000007081 0.000035142 12 6 0.000158909 0.000063903 0.000172038 13 6 0.000109009 -0.000145767 -0.000210872 14 6 -0.000123490 0.000127390 -0.000059448 15 6 0.000052666 -0.000131478 0.000153594 16 1 -0.000122297 0.000027396 -0.000067182 17 1 0.000037544 -0.000029324 -0.000013708 18 1 -0.000041277 0.000039332 0.000060945 19 1 -0.000031518 0.000027559 -0.000016464 20 6 0.003539692 0.001266872 0.006140276 21 8 -0.002306159 -0.002042231 -0.003916719 22 1 -0.000171531 -0.000120120 -0.000189189 23 1 -0.000041931 0.000003356 -0.000000917 24 1 -0.000012364 0.000040439 -0.000034865 25 1 -0.000074801 -0.000029756 0.000032380 26 1 0.000068584 -0.000028329 0.000069240 ------------------------------------------------------------------- Cartesian Forces: Max 0.006140276 RMS 0.001275807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421128 RMS 0.000606561 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-04 DEPred=-3.53D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.6864D+00 4.8679D-01 Trust test= 1.04D+00 RLast= 1.62D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00933 0.01347 0.01437 0.01654 0.01757 Eigenvalues --- 0.01853 0.01900 0.01983 0.02059 0.02077 Eigenvalues --- 0.02151 0.02154 0.02169 0.02186 0.02232 Eigenvalues --- 0.02378 0.02449 0.02464 0.02547 0.02605 Eigenvalues --- 0.02783 0.04807 0.13581 0.13703 0.14503 Eigenvalues --- 0.14679 0.15257 0.15692 0.15788 0.15958 Eigenvalues --- 0.15998 0.16271 0.18612 0.20578 0.20802 Eigenvalues --- 0.21284 0.21953 0.22292 0.22858 0.24175 Eigenvalues --- 0.24355 0.24664 0.26158 0.29293 0.31188 Eigenvalues --- 0.32763 0.33469 0.35012 0.35137 0.35144 Eigenvalues --- 0.35188 0.35202 0.35249 0.35283 0.35635 Eigenvalues --- 0.36028 0.36608 0.37724 0.39235 0.39716 Eigenvalues --- 0.40614 0.41614 0.43670 0.45906 0.47117 Eigenvalues --- 0.48747 0.49285 0.50034 0.50086 0.52739 Eigenvalues --- 0.847211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.26504942D-06 EMin= 9.33419918D-03 Quartic linear search produced a step of 0.09005. Iteration 1 RMS(Cart)= 0.00309730 RMS(Int)= 0.00002142 Iteration 2 RMS(Cart)= 0.00001404 RMS(Int)= 0.00001691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001691 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70152 0.00001 0.00003 -0.00016 -0.00014 2.70139 R2 2.72884 0.00002 0.00000 0.00015 0.00015 2.72899 R3 2.64350 -0.00006 0.00006 -0.00019 -0.00013 2.64337 R4 2.58735 -0.00001 -0.00000 0.00010 0.00010 2.58745 R5 2.05491 -0.00002 0.00001 -0.00006 -0.00005 2.05486 R6 2.69225 -0.00020 0.00011 -0.00055 -0.00044 2.69181 R7 2.05288 0.00003 -0.00000 0.00007 0.00007 2.05295 R8 2.58962 0.00021 -0.00008 0.00053 0.00045 2.59007 R9 2.05323 -0.00003 0.00000 -0.00006 -0.00006 2.05316 R10 2.70646 -0.00011 0.00002 -0.00052 -0.00050 2.70596 R11 2.05277 -0.00004 0.00005 -0.00000 0.00005 2.05282 R12 2.66564 0.00017 -0.00029 0.00028 -0.00001 2.66563 R13 2.66699 0.00012 -0.00031 0.00036 0.00005 2.66704 R14 2.83848 -0.00012 0.00053 -0.00066 -0.00013 2.83835 R15 2.73089 0.00004 -0.00003 0.00029 0.00026 2.73115 R16 2.70629 0.00003 0.00002 -0.00019 -0.00017 2.70612 R17 2.64320 0.00004 0.00003 0.00007 0.00009 2.64330 R18 2.70265 -0.00012 0.00005 -0.00043 -0.00038 2.70228 R19 2.05625 0.00001 -0.00001 0.00005 0.00004 2.05629 R20 2.58615 0.00011 -0.00001 0.00027 0.00026 2.58641 R21 2.05478 0.00002 -0.00000 0.00005 0.00004 2.05482 R22 2.69259 -0.00009 0.00007 -0.00031 -0.00024 2.69235 R23 2.05307 0.00000 -0.00000 0.00001 0.00001 2.05308 R24 2.58900 0.00005 -0.00005 0.00028 0.00022 2.58922 R25 2.05320 0.00001 -0.00001 0.00002 0.00001 2.05322 R26 2.04997 -0.00007 0.00011 -0.00018 -0.00007 2.04991 R27 2.29305 -0.00019 -0.00017 -0.00013 -0.00030 2.29275 R28 2.10431 -0.00002 0.00006 0.00002 0.00008 2.10439 A1 2.07674 0.00002 -0.00015 0.00005 -0.00010 2.07664 A2 2.12517 0.00003 0.00011 0.00036 0.00047 2.12564 A3 2.08126 -0.00005 0.00004 -0.00040 -0.00036 2.08089 A4 2.11250 0.00004 -0.00001 0.00008 0.00007 2.11257 A5 2.06401 0.00007 -0.00006 0.00064 0.00059 2.06460 A6 2.10667 -0.00012 0.00006 -0.00072 -0.00066 2.10601 A7 2.09645 -0.00004 0.00010 -0.00015 -0.00005 2.09640 A8 2.10067 -0.00006 0.00002 -0.00047 -0.00046 2.10021 A9 2.08605 0.00010 -0.00012 0.00062 0.00051 2.08655 A10 2.10654 0.00003 -0.00007 0.00012 0.00005 2.10659 A11 2.08446 0.00001 -0.00002 0.00019 0.00016 2.08463 A12 2.09216 -0.00004 0.00010 -0.00031 -0.00022 2.09194 A13 2.11306 0.00001 -0.00006 -0.00001 -0.00007 2.11299 A14 2.08625 0.00001 0.00017 0.00018 0.00035 2.08660 A15 2.08370 -0.00003 -0.00011 -0.00016 -0.00027 2.08343 A16 2.06106 -0.00006 0.00019 -0.00009 0.00009 2.06115 A17 2.08034 -0.00004 -0.00008 0.00012 0.00004 2.08039 A18 2.14179 0.00009 -0.00010 -0.00003 -0.00014 2.14165 A19 2.11601 0.00008 0.00023 0.00020 0.00041 2.11642 A20 2.06928 -0.00001 0.00013 0.00048 0.00058 2.06985 A21 2.09693 -0.00001 -0.00019 -0.00044 -0.00066 2.09626 A22 2.07630 -0.00008 -0.00001 -0.00031 -0.00031 2.07599 A23 2.14543 0.00015 -0.00015 0.00057 0.00042 2.14585 A24 2.06128 -0.00007 0.00016 -0.00025 -0.00008 2.06119 A25 2.08399 -0.00002 -0.00001 -0.00006 -0.00007 2.08391 A26 2.07717 0.00001 -0.00015 0.00008 -0.00007 2.07710 A27 2.12201 0.00001 0.00016 -0.00001 0.00015 2.12217 A28 2.12723 0.00014 -0.00009 0.00054 0.00045 2.12768 A29 2.07834 -0.00011 0.00007 -0.00046 -0.00039 2.07795 A30 2.07760 -0.00003 0.00002 -0.00009 -0.00006 2.07754 A31 2.11162 0.00005 0.00002 0.00013 0.00014 2.11176 A32 2.06438 0.00001 -0.00002 0.00015 0.00013 2.06451 A33 2.10719 -0.00005 0.00000 -0.00028 -0.00027 2.10691 A34 2.09616 -0.00001 0.00009 -0.00008 0.00001 2.09617 A35 2.10061 -0.00007 0.00003 -0.00049 -0.00045 2.10016 A36 2.08641 0.00008 -0.00012 0.00056 0.00044 2.08685 A37 2.10892 -0.00005 -0.00009 -0.00010 -0.00019 2.10874 A38 2.08348 0.00006 -0.00003 0.00044 0.00041 2.08390 A39 2.09076 -0.00001 0.00011 -0.00034 -0.00022 2.09054 A40 2.11119 0.00007 -0.00003 0.00022 0.00019 2.11138 A41 2.07823 0.00009 -0.00005 0.00085 0.00080 2.07903 A42 2.09363 -0.00016 0.00009 -0.00109 -0.00101 2.09263 A43 2.17220 0.00017 -0.00009 0.00046 0.00026 2.17246 A44 2.01412 -0.00002 0.00045 -0.00097 -0.00064 2.01349 A45 2.09561 0.00009 0.00032 0.00050 0.00072 2.09633 D1 -0.00296 -0.00002 -0.00020 0.00105 0.00085 -0.00211 D2 3.13428 0.00004 -0.00014 0.00163 0.00149 3.13577 D3 -3.13788 -0.00014 -0.00030 -0.00056 -0.00086 -3.13874 D4 -0.00064 -0.00008 -0.00024 0.00002 -0.00022 -0.00086 D5 -0.00265 0.00003 0.00038 -0.00198 -0.00159 -0.00424 D6 3.13803 0.00013 0.00020 -0.00090 -0.00070 3.13733 D7 3.13244 0.00014 0.00048 -0.00041 0.00008 3.13251 D8 -0.01007 0.00024 0.00030 0.00067 0.00097 -0.00909 D9 3.12192 0.00028 0.00060 0.00086 0.00146 3.12338 D10 -0.01417 0.00007 0.00009 0.00130 0.00139 -0.01278 D11 -0.01298 0.00016 0.00050 -0.00075 -0.00026 -0.01323 D12 3.13411 -0.00005 -0.00001 -0.00031 -0.00032 3.13379 D13 0.00509 -0.00001 -0.00003 0.00006 0.00003 0.00512 D14 3.13969 0.00003 -0.00002 0.00039 0.00036 3.14006 D15 -3.13205 -0.00007 -0.00009 -0.00053 -0.00062 -3.13267 D16 0.00255 -0.00003 -0.00008 -0.00021 -0.00029 0.00226 D17 -0.00145 0.00003 0.00007 -0.00021 -0.00014 -0.00159 D18 3.13351 -0.00001 0.00016 -0.00120 -0.00104 3.13247 D19 -3.13611 -0.00001 0.00006 -0.00053 -0.00047 -3.13658 D20 -0.00115 -0.00005 0.00015 -0.00152 -0.00137 -0.00252 D21 -0.00434 -0.00002 0.00013 -0.00079 -0.00066 -0.00500 D22 3.11705 -0.00005 0.00001 -0.00043 -0.00042 3.11663 D23 -3.13927 0.00002 0.00004 0.00021 0.00024 -3.13902 D24 -0.01788 -0.00001 -0.00009 0.00056 0.00048 -0.01740 D25 0.00628 -0.00001 -0.00035 0.00187 0.00152 0.00780 D26 -3.13437 -0.00011 -0.00016 0.00075 0.00059 -3.13378 D27 -3.11514 0.00002 -0.00023 0.00151 0.00128 -3.11386 D28 0.02740 -0.00008 -0.00004 0.00039 0.00035 0.02775 D29 0.04573 -0.00067 -0.00121 -0.00170 -0.00291 0.04282 D30 3.13990 0.00078 0.00163 0.00413 0.00577 -3.13752 D31 -3.09681 -0.00057 -0.00140 -0.00057 -0.00197 -3.09879 D32 -0.00265 0.00088 0.00144 0.00526 0.00671 0.00406 D33 -0.05737 0.00068 0.00132 0.00272 0.00404 -0.05332 D34 3.10501 0.00059 0.00089 0.00176 0.00266 3.10766 D35 3.13239 -0.00079 -0.00158 -0.00322 -0.00480 3.12760 D36 0.01158 -0.00088 -0.00201 -0.00418 -0.00619 0.00539 D37 -1.88496 -0.00542 0.00000 0.00000 0.00000 -1.88496 D38 1.20289 -0.00046 0.00807 -0.00009 0.00798 1.21087 D39 1.20974 -0.00399 0.00283 0.00578 0.00861 1.21835 D40 -1.98560 0.00098 0.01090 0.00569 0.01659 -1.96901 D41 0.03363 -0.00027 -0.00053 -0.00273 -0.00326 0.03038 D42 -3.11341 -0.00017 -0.00039 -0.00182 -0.00221 -3.11562 D43 -3.12773 -0.00018 -0.00012 -0.00181 -0.00193 -3.12966 D44 0.00841 -0.00008 0.00002 -0.00090 -0.00088 0.00752 D45 3.11511 0.00015 0.00038 0.00176 0.00214 3.11725 D46 -0.04364 0.00007 0.00043 0.00066 0.00108 -0.04256 D47 -0.00587 0.00006 -0.00004 0.00081 0.00076 -0.00511 D48 3.11856 -0.00002 0.00000 -0.00029 -0.00029 3.11827 D49 0.00115 -0.00015 -0.00038 0.00178 0.00140 0.00255 D50 3.13725 0.00007 0.00013 0.00134 0.00147 3.13871 D51 -3.13485 -0.00025 -0.00052 0.00085 0.00033 -3.13452 D52 0.00125 -0.00004 -0.00002 0.00041 0.00040 0.00165 D53 -0.00494 0.00006 -0.00002 0.00106 0.00104 -0.00390 D54 3.13853 0.00001 -0.00006 0.00095 0.00089 3.13942 D55 3.13107 0.00016 0.00013 0.00198 0.00211 3.13318 D56 -0.00864 0.00012 0.00008 0.00188 0.00196 -0.00669 D57 -0.00133 -0.00002 0.00004 -0.00106 -0.00102 -0.00235 D58 -3.14103 -0.00000 -0.00010 0.00072 0.00062 -3.14041 D59 3.13834 0.00003 0.00009 -0.00096 -0.00087 3.13747 D60 -0.00136 0.00004 -0.00005 0.00082 0.00078 -0.00058 D61 0.00408 -0.00000 -0.00007 0.00095 0.00088 0.00496 D62 -3.13141 -0.00000 0.00008 0.00013 0.00020 -3.13121 D63 -3.13939 -0.00002 0.00007 -0.00082 -0.00075 -3.14014 D64 0.00830 -0.00002 0.00022 -0.00164 -0.00142 0.00687 D65 -0.00034 -0.00002 0.00007 -0.00082 -0.00075 -0.00109 D66 -3.12462 0.00006 0.00003 0.00027 0.00029 -3.12433 D67 3.13513 -0.00002 -0.00008 0.00000 -0.00007 3.13506 D68 0.01085 0.00006 -0.00012 0.00109 0.00097 0.01182 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016597 0.001800 NO RMS Displacement 0.003097 0.001200 NO Predicted change in Energy=-5.008794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034277 0.033761 0.005865 2 6 0 0.004615 0.102883 1.433175 3 6 0 1.195121 0.192988 2.103506 4 6 0 2.421866 0.225579 1.380263 5 6 0 2.428681 0.165699 0.010981 6 6 0 1.207830 0.062849 -0.730213 7 6 0 1.175000 -0.010327 -2.138519 8 6 0 -0.048068 -0.059568 -2.841049 9 6 0 -1.283579 -0.101392 -2.092352 10 6 0 -1.241579 -0.055206 -0.694973 11 1 0 -2.175501 -0.084335 -0.137299 12 6 0 -2.522170 -0.183744 -2.802252 13 6 0 -2.549542 -0.218410 -4.170209 14 6 0 -1.333347 -0.169559 -4.910711 15 6 0 -0.124279 -0.093478 -4.270634 16 1 0 0.791616 -0.040850 -4.849492 17 1 0 -1.368900 -0.187985 -5.996489 18 1 0 -3.496830 -0.279928 -4.698617 19 1 0 -3.444478 -0.216608 -2.227247 20 6 0 2.475110 0.015680 -2.890193 21 8 0 2.868662 0.955273 -3.549218 22 1 0 3.111022 -0.891188 -2.774889 23 1 0 3.373484 0.215466 -0.522811 24 1 0 3.359728 0.305837 1.922877 25 1 0 1.211206 0.246312 3.188449 26 1 0 -0.937505 0.085672 1.975868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429512 0.000000 3 C 2.436570 1.369221 0.000000 4 C 2.821064 2.420941 1.424446 0.000000 5 C 2.466494 2.811170 2.429213 1.370608 0.000000 6 C 1.444121 2.475797 2.836734 2.440179 1.431930 7 C 2.462250 3.760268 4.246942 3.740609 2.494605 8 C 2.848476 4.277634 5.104696 4.899118 3.784059 9 C 2.445717 3.759057 4.882196 5.088839 4.275069 10 C 1.398810 2.471236 3.718951 4.219749 3.744060 11 H 2.149252 2.693389 4.056995 4.851270 4.613349 12 C 3.757984 4.940207 6.166575 6.488796 5.705026 13 C 4.881571 6.166430 7.317872 7.464567 6.512495 14 C 5.089365 6.489165 7.464840 7.337174 6.203895 15 C 4.279338 5.708643 6.515561 6.206230 4.991694 16 H 4.925663 6.333398 6.968621 6.445041 5.132918 17 H 6.152938 7.561154 8.504662 8.304061 7.115927 18 H 5.849772 7.071459 8.276892 8.499370 7.582255 19 H 4.083986 5.039544 6.359958 6.900989 6.296810 20 C 3.832036 4.980206 5.158182 4.275943 2.905421 21 O 4.681330 5.809782 5.944334 5.003185 3.673150 22 H 4.298956 5.324072 5.352088 4.357453 3.056742 23 H 3.453310 3.897157 3.412229 2.127762 1.086307 24 H 3.907458 3.396731 2.175060 1.086488 2.131158 25 H 3.424215 2.134812 1.086372 2.176159 3.403682 26 H 2.167817 1.087384 2.139136 3.414629 3.898512 6 7 8 9 10 6 C 0.000000 7 C 1.410588 0.000000 8 C 2.459246 1.411336 0.000000 9 C 2.844207 2.460698 1.445262 0.000000 10 C 2.452506 2.815262 2.455632 1.398773 0.000000 11 H 3.438042 3.903360 3.440472 2.148964 1.088144 12 C 4.273998 3.760277 2.477520 1.429983 2.469223 13 C 5.102011 4.247738 2.837123 2.435949 3.716809 14 C 4.897771 3.741953 2.438758 2.819623 4.218287 15 C 3.785966 2.498190 1.432017 2.467580 3.746355 16 H 4.141552 2.738118 2.176986 3.451366 4.625378 17 H 5.868230 4.624600 3.423141 3.906030 5.304707 18 H 6.164378 5.334116 3.923402 3.423883 4.600633 19 H 4.895219 4.624933 3.454999 2.168169 2.688248 20 C 2.504743 1.501990 2.524778 3.844216 4.317151 21 O 3.391397 2.406438 3.168394 4.525495 5.105083 22 H 2.951784 2.220149 3.267387 4.516874 4.895923 23 H 2.180910 2.737668 4.142088 4.924641 4.626199 24 H 3.424704 4.622546 5.868695 6.152089 5.306178 25 H 3.922956 5.333270 6.167186 5.850787 4.603046 26 H 3.453383 4.626022 4.900498 4.087196 2.691784 11 12 13 14 15 11 H 0.000000 12 C 2.689245 0.000000 13 C 4.052437 1.368669 0.000000 14 C 4.847881 2.420558 1.424731 0.000000 15 C 4.614331 2.813214 2.430554 1.370157 0.000000 16 H 5.568702 3.897793 3.414131 2.129737 1.084763 17 H 5.915358 3.396056 2.174888 1.086516 2.129927 18 H 4.752872 2.134341 1.086442 2.176655 3.404708 19 H 2.448608 1.087365 2.139163 3.414685 3.900553 20 C 5.405239 5.002031 5.190411 4.315223 2.945226 21 O 6.177828 5.560251 5.578539 4.558047 3.252387 22 H 5.962820 5.677507 5.868691 4.983463 3.652502 23 H 5.570434 6.333559 6.969505 6.446408 5.135754 24 H 5.919064 7.560639 8.504117 8.303546 7.117397 25 H 4.758120 7.071885 8.277019 8.499653 7.585308 26 H 2.454997 5.041248 6.361241 6.902667 6.301763 16 17 18 19 20 16 H 0.000000 17 H 2.450527 0.000000 18 H 4.297755 2.494196 0.000000 19 H 4.985134 4.303026 2.472736 0.000000 20 C 2.583834 4.946410 6.246747 5.961122 0.000000 21 O 2.645203 5.025248 6.585312 6.555658 1.213273 22 H 3.225941 5.562635 6.909275 6.612833 1.113593 23 H 5.044989 7.253560 8.055060 7.041051 2.539978 24 H 7.251233 9.236890 9.549853 7.987096 4.902283 25 H 8.054007 9.550322 9.200454 7.156776 6.212933 26 H 7.042117 7.988709 7.157693 4.903311 5.943853 21 22 23 24 25 21 O 0.000000 22 H 2.016864 0.000000 23 H 3.156152 2.522979 0.000000 24 H 5.532335 4.854248 2.447395 0.000000 25 H 6.974665 6.361180 4.295329 2.494267 0.000000 26 H 6.765330 6.317794 4.984463 4.303196 2.472472 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9643992 0.4455134 0.3083220 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9971380284 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000311 0.001280 0.000397 Rot= 1.000000 0.000074 0.000082 0.000057 Ang= 0.01 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) = -652.837878212 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015635 0.000007114 -0.000011515 2 6 -0.000036820 0.000000838 -0.000033933 3 6 0.000095133 0.000026082 -0.000017557 4 6 -0.000044345 -0.000023041 0.000054437 5 6 0.000016535 -0.000000023 0.000006510 6 6 0.000204998 -0.003757001 0.000233311 7 6 -0.001238908 0.004629102 -0.002029050 8 6 0.000046486 -0.000012195 0.000019962 9 6 -0.000055367 0.000005103 0.000004207 10 6 0.000019503 -0.000015971 -0.000020200 11 1 0.000001707 0.000002573 0.000008111 12 6 0.000048934 -0.000000090 0.000047239 13 6 0.000019063 0.000000341 -0.000081909 14 6 -0.000017816 0.000013979 0.000007647 15 6 -0.000034198 -0.000040392 -0.000007635 16 1 -0.000023895 0.000025192 -0.000004448 17 1 0.000011056 -0.000019715 -0.000002022 18 1 -0.000016177 0.000004994 0.000027511 19 1 -0.000010748 0.000006977 -0.000011220 20 6 0.003140401 0.000947564 0.005538747 21 8 -0.002079685 -0.001801094 -0.003746202 22 1 -0.000003894 0.000011867 -0.000005789 23 1 -0.000020587 -0.000006528 0.000016599 24 1 0.000006491 0.000014384 -0.000013116 25 1 -0.000025686 -0.000017115 0.000004679 26 1 0.000013451 -0.000002945 0.000015635 ------------------------------------------------------------------- Cartesian Forces: Max 0.005538747 RMS 0.001156805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005043560 RMS 0.000561333 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 43 out of 61 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= -5.45D-06 DEPred=-5.01D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 1.6864D+00 7.7441D-02 Trust test= 1.09D+00 RLast= 2.58D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00941 0.01323 0.01386 0.01653 0.01751 Eigenvalues --- 0.01854 0.01891 0.01983 0.02058 0.02061 Eigenvalues --- 0.02150 0.02156 0.02165 0.02181 0.02232 Eigenvalues --- 0.02370 0.02445 0.02472 0.02547 0.02605 Eigenvalues --- 0.02784 0.04935 0.13412 0.13702 0.14479 Eigenvalues --- 0.14666 0.15238 0.15675 0.15788 0.15951 Eigenvalues --- 0.15997 0.16218 0.18554 0.20568 0.20780 Eigenvalues --- 0.21277 0.21949 0.22313 0.22861 0.24180 Eigenvalues --- 0.24287 0.24606 0.26107 0.29313 0.31239 Eigenvalues --- 0.32780 0.33467 0.35012 0.35136 0.35144 Eigenvalues --- 0.35189 0.35201 0.35248 0.35283 0.35638 Eigenvalues --- 0.36029 0.36602 0.37741 0.39239 0.39667 Eigenvalues --- 0.40611 0.41584 0.43668 0.45905 0.47008 Eigenvalues --- 0.48814 0.49279 0.49915 0.50067 0.52516 Eigenvalues --- 0.845921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.67850703D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06753 -0.06753 Iteration 1 RMS(Cart)= 0.00045959 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70139 -0.00000 -0.00001 -0.00003 -0.00004 2.70135 R2 2.72899 -0.00000 0.00001 0.00002 0.00003 2.72902 R3 2.64337 -0.00001 -0.00001 -0.00000 -0.00001 2.64336 R4 2.58745 0.00003 0.00001 0.00007 0.00008 2.58753 R5 2.05486 -0.00000 -0.00000 -0.00001 -0.00001 2.05485 R6 2.69181 -0.00006 -0.00003 -0.00013 -0.00016 2.69165 R7 2.05295 0.00000 0.00000 0.00000 0.00001 2.05296 R8 2.59007 0.00001 0.00003 0.00002 0.00006 2.59013 R9 2.05316 0.00000 -0.00000 0.00000 0.00000 2.05317 R10 2.70596 0.00002 -0.00003 0.00003 -0.00000 2.70595 R11 2.05282 -0.00003 0.00000 -0.00007 -0.00006 2.05276 R12 2.66563 0.00006 -0.00000 0.00015 0.00015 2.66577 R13 2.66704 0.00003 0.00000 0.00001 0.00001 2.66705 R14 2.83835 0.00001 -0.00001 -0.00004 -0.00005 2.83830 R15 2.73115 0.00002 0.00002 0.00004 0.00006 2.73121 R16 2.70612 0.00004 -0.00001 0.00005 0.00004 2.70616 R17 2.64330 -0.00001 0.00001 -0.00005 -0.00005 2.64325 R18 2.70228 -0.00002 -0.00003 -0.00005 -0.00008 2.70220 R19 2.05629 0.00000 0.00000 0.00001 0.00001 2.05631 R20 2.58641 0.00003 0.00002 0.00006 0.00008 2.58649 R21 2.05482 0.00000 0.00000 0.00001 0.00001 2.05483 R22 2.69235 -0.00003 -0.00002 -0.00006 -0.00008 2.69227 R23 2.05308 0.00000 0.00000 -0.00000 0.00000 2.05308 R24 2.58922 -0.00000 0.00002 -0.00000 0.00001 2.58924 R25 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R26 2.04991 -0.00002 -0.00000 -0.00001 -0.00002 2.04989 R27 2.29275 -0.00003 -0.00002 -0.00002 -0.00004 2.29271 R28 2.10439 -0.00001 0.00001 -0.00002 -0.00001 2.10437 A1 2.07664 -0.00001 -0.00001 -0.00002 -0.00002 2.07662 A2 2.12564 -0.00001 0.00003 -0.00007 -0.00004 2.12560 A3 2.08089 0.00001 -0.00002 0.00009 0.00006 2.08096 A4 2.11257 0.00001 0.00000 0.00004 0.00004 2.11261 A5 2.06460 0.00001 0.00004 0.00008 0.00012 2.06472 A6 2.10601 -0.00003 -0.00004 -0.00012 -0.00016 2.10585 A7 2.09640 0.00000 -0.00000 -0.00001 -0.00001 2.09639 A8 2.10021 -0.00003 -0.00003 -0.00015 -0.00018 2.10003 A9 2.08655 0.00003 0.00003 0.00016 0.00019 2.08675 A10 2.10659 -0.00001 0.00000 -0.00002 -0.00002 2.10657 A11 2.08463 0.00002 0.00001 0.00013 0.00014 2.08476 A12 2.09194 -0.00001 -0.00001 -0.00010 -0.00012 2.09182 A13 2.11299 0.00002 -0.00001 0.00007 0.00006 2.11305 A14 2.08660 -0.00001 0.00002 -0.00011 -0.00009 2.08650 A15 2.08343 -0.00000 -0.00002 0.00005 0.00003 2.08346 A16 2.06115 -0.00001 0.00001 -0.00006 -0.00005 2.06110 A17 2.08039 -0.00003 0.00000 -0.00012 -0.00012 2.08027 A18 2.14165 0.00005 -0.00001 0.00018 0.00017 2.14182 A19 2.11642 0.00003 0.00003 0.00001 0.00004 2.11646 A20 2.06985 -0.00001 0.00004 -0.00000 0.00004 2.06989 A21 2.09626 0.00002 -0.00004 -0.00001 -0.00005 2.09621 A22 2.07599 -0.00001 -0.00002 0.00006 0.00004 2.07603 A23 2.14585 0.00005 0.00003 0.00005 0.00008 2.14593 A24 2.06119 -0.00004 -0.00001 -0.00012 -0.00013 2.06107 A25 2.08391 -0.00000 -0.00001 -0.00006 -0.00007 2.08385 A26 2.07710 0.00000 -0.00000 0.00001 0.00001 2.07710 A27 2.12217 -0.00000 0.00001 0.00005 0.00006 2.12223 A28 2.12768 0.00003 0.00003 0.00003 0.00006 2.12774 A29 2.07795 -0.00002 -0.00003 -0.00007 -0.00010 2.07786 A30 2.07754 -0.00000 -0.00000 0.00004 0.00003 2.07758 A31 2.11176 0.00002 0.00001 0.00008 0.00009 2.11185 A32 2.06451 0.00000 0.00001 0.00005 0.00005 2.06456 A33 2.10691 -0.00003 -0.00002 -0.00013 -0.00014 2.10677 A34 2.09617 -0.00001 0.00000 -0.00006 -0.00006 2.09611 A35 2.10016 -0.00003 -0.00003 -0.00015 -0.00019 2.09997 A36 2.08685 0.00004 0.00003 0.00022 0.00025 2.08709 A37 2.10874 -0.00001 -0.00001 -0.00002 -0.00004 2.10870 A38 2.08390 0.00001 0.00003 0.00009 0.00011 2.08401 A39 2.09054 -0.00001 -0.00002 -0.00006 -0.00008 2.09046 A40 2.11138 0.00003 0.00001 0.00011 0.00013 2.11151 A41 2.07903 -0.00000 0.00005 -0.00001 0.00004 2.07908 A42 2.09263 -0.00003 -0.00007 -0.00011 -0.00018 2.09245 A43 2.17246 0.00017 0.00002 0.00046 0.00048 2.17294 A44 2.01349 0.00001 -0.00004 -0.00022 -0.00026 2.01323 A45 2.09633 -0.00000 0.00005 -0.00025 -0.00020 2.09613 D1 -0.00211 -0.00003 0.00006 -0.00008 -0.00002 -0.00213 D2 3.13577 0.00001 0.00010 0.00009 0.00019 3.13596 D3 -3.13874 -0.00012 -0.00006 -0.00019 -0.00025 -3.13899 D4 -0.00086 -0.00008 -0.00001 -0.00002 -0.00004 -0.00089 D5 -0.00424 0.00005 -0.00011 0.00013 0.00002 -0.00422 D6 3.13733 0.00013 -0.00005 0.00004 -0.00001 3.13733 D7 3.13251 0.00014 0.00001 0.00024 0.00024 3.13276 D8 -0.00909 0.00021 0.00007 0.00015 0.00022 -0.00888 D9 3.12338 0.00025 0.00010 0.00023 0.00032 3.12371 D10 -0.01278 0.00005 0.00009 0.00021 0.00030 -0.01248 D11 -0.01323 0.00017 -0.00002 0.00011 0.00010 -0.01314 D12 3.13379 -0.00004 -0.00002 0.00010 0.00008 3.13386 D13 0.00512 -0.00001 0.00000 -0.00000 -0.00000 0.00512 D14 3.14006 0.00002 0.00002 0.00031 0.00034 3.14039 D15 -3.13267 -0.00005 -0.00004 -0.00018 -0.00022 -3.13289 D16 0.00226 -0.00002 -0.00002 0.00014 0.00012 0.00238 D17 -0.00159 0.00003 -0.00001 0.00004 0.00003 -0.00156 D18 3.13247 0.00000 -0.00007 -0.00010 -0.00017 3.13230 D19 -3.13658 -0.00000 -0.00003 -0.00027 -0.00030 -3.13688 D20 -0.00252 -0.00003 -0.00009 -0.00041 -0.00051 -0.00303 D21 -0.00500 -0.00001 -0.00004 0.00001 -0.00004 -0.00503 D22 3.11663 -0.00004 -0.00003 0.00010 0.00007 3.11670 D23 -3.13902 0.00002 0.00002 0.00015 0.00017 -3.13886 D24 -0.01740 -0.00002 0.00003 0.00024 0.00028 -0.01712 D25 0.00780 -0.00004 0.00010 -0.00009 0.00001 0.00780 D26 -3.13378 -0.00011 0.00004 -0.00000 0.00004 -3.13374 D27 -3.11386 0.00000 0.00009 -0.00019 -0.00010 -3.11396 D28 0.02775 -0.00008 0.00002 -0.00009 -0.00007 0.02767 D29 0.04282 -0.00060 -0.00020 -0.00043 -0.00062 0.04220 D30 -3.13752 0.00071 0.00039 -0.00028 0.00011 -3.13740 D31 -3.09879 -0.00052 -0.00013 -0.00052 -0.00065 -3.09944 D32 0.00406 0.00079 0.00045 -0.00037 0.00008 0.00414 D33 -0.05332 0.00061 0.00027 0.00043 0.00071 -0.05262 D34 3.10766 0.00053 0.00018 0.00058 0.00076 3.10842 D35 3.12760 -0.00073 -0.00032 0.00028 -0.00004 3.12755 D36 0.00539 -0.00081 -0.00042 0.00042 0.00001 0.00540 D37 -1.88496 -0.00504 0.00000 0.00000 -0.00000 -1.88496 D38 1.21087 -0.00065 0.00054 -0.00027 0.00027 1.21113 D39 1.21835 -0.00374 0.00058 0.00014 0.00073 1.21908 D40 -1.96901 0.00065 0.00112 -0.00012 0.00099 -1.96801 D41 0.03038 -0.00022 -0.00022 -0.00017 -0.00038 0.02999 D42 -3.11562 -0.00014 -0.00015 -0.00015 -0.00030 -3.11592 D43 -3.12966 -0.00015 -0.00013 -0.00030 -0.00043 -3.13009 D44 0.00752 -0.00006 -0.00006 -0.00028 -0.00034 0.00718 D45 3.11725 0.00012 0.00014 -0.00014 0.00000 3.11725 D46 -0.04256 0.00007 0.00007 -0.00048 -0.00041 -0.04297 D47 -0.00511 0.00004 0.00005 -0.00000 0.00005 -0.00506 D48 3.11827 -0.00001 -0.00002 -0.00034 -0.00036 3.11791 D49 0.00255 -0.00016 0.00009 -0.00011 -0.00001 0.00254 D50 3.13871 0.00004 0.00010 -0.00009 0.00001 3.13872 D51 -3.13452 -0.00025 0.00002 -0.00013 -0.00010 -3.13462 D52 0.00165 -0.00004 0.00003 -0.00011 -0.00008 0.00156 D53 -0.00390 0.00004 0.00007 0.00028 0.00035 -0.00355 D54 3.13942 0.00000 0.00006 0.00030 0.00036 3.13978 D55 3.13318 0.00013 0.00014 0.00030 0.00044 3.13362 D56 -0.00669 0.00009 0.00013 0.00032 0.00045 -0.00623 D57 -0.00235 0.00001 -0.00007 0.00001 -0.00006 -0.00241 D58 -3.14041 -0.00002 0.00004 -0.00004 0.00000 -3.14041 D59 3.13747 0.00005 -0.00006 -0.00002 -0.00007 3.13740 D60 -0.00058 0.00002 0.00005 -0.00006 -0.00001 -0.00059 D61 0.00496 -0.00003 0.00006 -0.00030 -0.00024 0.00472 D62 -3.13121 -0.00001 0.00001 -0.00037 -0.00036 -3.13157 D63 -3.14014 -0.00001 -0.00005 -0.00026 -0.00031 -3.14045 D64 0.00687 0.00001 -0.00010 -0.00033 -0.00042 0.00645 D65 -0.00109 0.00001 -0.00005 0.00030 0.00024 -0.00084 D66 -3.12433 0.00006 0.00002 0.00063 0.00065 -3.12367 D67 3.13506 -0.00001 -0.00001 0.00037 0.00036 3.13542 D68 0.01182 0.00004 0.00007 0.00071 0.00077 0.01259 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002762 0.001800 NO RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-1.623577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034210 0.034116 0.005808 2 6 0 0.004629 0.102872 1.433119 3 6 0 1.195126 0.192651 2.103596 4 6 0 2.421857 0.225255 1.380501 5 6 0 2.428739 0.165755 0.011173 6 6 0 1.207962 0.063255 -0.730189 7 6 0 1.175049 -0.009579 -2.138589 8 6 0 -0.048029 -0.059267 -2.841082 9 6 0 -1.283578 -0.101028 -2.092388 10 6 0 -1.241504 -0.054808 -0.695037 11 1 0 -2.175383 -0.083893 -0.137278 12 6 0 -2.522125 -0.183460 -2.802272 13 6 0 -2.549583 -0.218677 -4.170254 14 6 0 -1.333420 -0.170254 -4.910754 15 6 0 -0.124375 -0.093758 -4.270667 16 1 0 0.791396 -0.040856 -4.849679 17 1 0 -1.368835 -0.189447 -5.996526 18 1 0 -3.497012 -0.280251 -4.698406 19 1 0 -3.444491 -0.215930 -2.227330 20 6 0 2.475081 0.016313 -2.890353 21 8 0 2.869263 0.955660 -3.549311 22 1 0 3.110472 -0.890950 -2.775354 23 1 0 3.373603 0.215464 -0.522447 24 1 0 3.359754 0.305408 1.923070 25 1 0 1.210941 0.245371 3.188578 26 1 0 -0.937437 0.085457 1.975887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429493 0.000000 3 C 2.436620 1.369264 0.000000 4 C 2.821095 2.420896 1.424359 0.000000 5 C 2.466470 2.811084 2.429148 1.370637 0.000000 6 C 1.444137 2.475779 2.836767 2.440246 1.431930 7 C 2.462246 3.760269 4.247050 3.740811 2.494786 8 C 2.848455 4.277599 5.104776 4.899291 3.784227 9 C 2.445733 3.759022 4.882264 5.088975 4.275212 10 C 1.398803 2.471186 3.718972 4.219776 3.744071 11 H 2.149190 2.693229 4.056886 4.851169 4.613274 12 C 3.757975 4.940143 6.166601 6.488883 5.705128 13 C 4.881650 6.166456 7.318008 7.464796 6.512743 14 C 5.089430 6.489198 7.465009 7.337467 6.204201 15 C 4.279337 5.708632 6.515700 6.206510 4.991983 16 H 4.925749 6.333498 6.968899 6.445491 5.133367 17 H 6.152984 7.561182 8.504815 8.304327 7.116192 18 H 5.849740 7.071342 8.276898 8.499509 7.582452 19 H 4.084048 5.039539 6.360024 6.901096 6.296937 20 C 3.832050 4.980264 5.158382 4.276293 2.905742 21 O 4.681695 5.810161 5.944769 5.003669 3.673562 22 H 4.298795 5.324020 5.352279 4.357893 3.057142 23 H 3.453278 3.897037 3.412094 2.127705 1.086273 24 H 3.907491 3.396753 2.175067 1.086488 2.131113 25 H 3.424187 2.134744 1.086377 2.176204 3.403714 26 H 2.167871 1.087377 2.139071 3.414511 3.898421 6 7 8 9 10 6 C 0.000000 7 C 1.410666 0.000000 8 C 2.459348 1.411342 0.000000 9 C 2.844353 2.460761 1.445292 0.000000 10 C 2.452561 2.815247 2.455588 1.398747 0.000000 11 H 3.438054 3.903352 3.440464 2.148967 1.088150 12 C 4.274101 3.760293 2.477515 1.429941 2.469207 13 C 5.102223 4.247855 2.837232 2.436009 3.716861 14 C 4.897986 3.742076 2.438871 2.819657 4.218299 15 C 3.786127 2.498268 1.432037 2.467530 3.746281 16 H 4.141806 2.738279 2.177024 3.451347 4.625356 17 H 5.868393 4.624649 3.423200 3.906070 5.304726 18 H 6.164537 5.334236 3.923515 3.423849 4.600554 19 H 4.895375 4.624998 3.455024 2.168169 2.688314 20 C 2.504816 1.501966 2.524722 3.844221 4.317114 21 O 3.391719 2.406696 3.168952 4.526069 5.105519 22 H 2.951737 2.219943 3.266826 4.516425 4.895564 23 H 2.180900 2.737918 4.142355 4.924857 4.626234 24 H 3.424709 4.622686 5.868826 6.152205 5.306205 25 H 3.922998 5.333385 6.167221 5.850745 4.602941 26 H 3.453416 4.626072 4.900529 4.087230 2.691834 11 12 13 14 15 11 H 0.000000 12 C 2.689300 0.000000 13 C 4.052541 1.368710 0.000000 14 C 4.847930 2.420514 1.424689 0.000000 15 C 4.614285 2.813083 2.430498 1.370165 0.000000 16 H 5.568693 3.897644 3.413998 2.129629 1.084754 17 H 5.915441 3.396081 2.174922 1.086519 2.129889 18 H 4.752804 2.134267 1.086442 2.176768 3.404764 19 H 2.448752 1.087370 2.139117 3.414597 3.900426 20 C 5.405208 5.001973 5.190435 4.315264 2.945259 21 O 6.178275 5.560821 5.579295 4.558921 3.253230 22 H 5.962470 5.676920 5.868043 4.982722 3.651810 23 H 5.570387 6.333747 6.969871 6.446866 5.136206 24 H 5.918980 7.560711 8.504324 8.303812 7.117645 25 H 4.757828 7.071773 8.277035 8.499747 7.585408 26 H 2.454925 5.041266 6.361334 6.902755 6.301795 16 17 18 19 20 16 H 0.000000 17 H 2.450294 0.000000 18 H 4.297748 2.494493 0.000000 19 H 4.984988 4.303009 2.472471 0.000000 20 C 2.583993 4.946346 6.246831 5.961113 0.000000 21 O 2.646041 5.026093 6.586148 6.556199 1.213251 22 H 3.225461 5.561677 6.908685 6.612377 1.113586 23 H 5.045634 7.253979 8.055415 7.041245 2.540469 24 H 7.251654 9.237123 9.549983 7.987200 4.902578 25 H 8.054286 9.550416 9.200306 7.156669 6.213205 26 H 7.042242 7.988807 7.157609 4.903386 5.943934 21 22 23 24 25 21 O 0.000000 22 H 2.016721 0.000000 23 H 3.156604 2.523683 0.000000 24 H 5.532663 4.854750 2.447210 0.000000 25 H 6.975219 6.361441 4.295312 2.494495 0.000000 26 H 6.765799 6.317692 4.984340 4.303140 2.472190 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9642992 0.4454917 0.3083010 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9792378490 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000075 0.000144 -0.000023 Rot= 1.000000 -0.000005 0.000004 -0.000015 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) = -652.837878392 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001166 -0.000005687 -0.000007998 2 6 -0.000005006 -0.000002792 -0.000004123 3 6 0.000016326 0.000004672 -0.000004587 4 6 -0.000006863 -0.000004254 0.000006711 5 6 0.000005215 0.000004563 0.000004155 6 6 0.000175266 -0.003738483 0.000195462 7 6 -0.001246595 0.004629819 -0.001996242 8 6 0.000019731 0.000003453 0.000012468 9 6 -0.000011222 -0.000002136 0.000002704 10 6 -0.000003320 -0.000000534 0.000000337 11 1 0.000000989 0.000000756 0.000001355 12 6 0.000011169 -0.000001998 0.000009107 13 6 0.000000368 -0.000002889 -0.000016105 14 6 0.000000820 0.000005071 0.000004070 15 6 -0.000015684 -0.000001836 -0.000009833 16 1 -0.000003535 0.000002095 0.000000731 17 1 0.000003382 -0.000003538 0.000000200 18 1 -0.000003985 0.000000568 0.000009526 19 1 -0.000003466 0.000002344 -0.000003342 20 6 0.003188701 0.000860472 0.005526850 21 8 -0.002122977 -0.001747855 -0.003734899 22 1 0.000006754 0.000000505 0.000006849 23 1 -0.000002729 -0.000002051 -0.000004078 24 1 0.000001918 0.000002852 -0.000004097 25 1 -0.000008531 -0.000003388 0.000000530 26 1 0.000002110 0.000000273 0.000004248 ------------------------------------------------------------------- Cartesian Forces: Max 0.005526850 RMS 0.001154633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005026561 RMS 0.000559116 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 43 out of 61 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= -1.80D-07 DEPred=-1.62D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.95D-03 DXMaxT set to 1.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00902 0.01356 0.01442 0.01643 0.01735 Eigenvalues --- 0.01832 0.01898 0.01981 0.02058 0.02070 Eigenvalues --- 0.02150 0.02152 0.02177 0.02196 0.02232 Eigenvalues --- 0.02380 0.02440 0.02478 0.02550 0.02609 Eigenvalues --- 0.02786 0.04812 0.13003 0.13704 0.14340 Eigenvalues --- 0.14671 0.15205 0.15614 0.15787 0.15862 Eigenvalues --- 0.15991 0.16029 0.18479 0.20597 0.20762 Eigenvalues --- 0.21278 0.21966 0.22251 0.22704 0.24116 Eigenvalues --- 0.24432 0.24472 0.25565 0.29273 0.31551 Eigenvalues --- 0.32767 0.33469 0.35011 0.35137 0.35143 Eigenvalues --- 0.35189 0.35201 0.35246 0.35285 0.35657 Eigenvalues --- 0.36006 0.36702 0.37727 0.39224 0.39466 Eigenvalues --- 0.40620 0.41605 0.43643 0.45802 0.47459 Eigenvalues --- 0.48440 0.49230 0.49729 0.50084 0.51892 Eigenvalues --- 0.843331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.28182582D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01515 0.00305 -0.01820 Iteration 1 RMS(Cart)= 0.00019022 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70135 -0.00000 -0.00000 -0.00001 -0.00001 2.70134 R2 2.72902 -0.00001 0.00000 -0.00001 -0.00001 2.72902 R3 2.64336 0.00000 -0.00000 -0.00000 -0.00001 2.64335 R4 2.58753 0.00000 0.00000 0.00001 0.00002 2.58755 R5 2.05485 0.00000 -0.00000 0.00000 0.00000 2.05485 R6 2.69165 -0.00000 -0.00001 -0.00002 -0.00003 2.69162 R7 2.05296 0.00000 0.00000 0.00000 0.00000 2.05296 R8 2.59013 -0.00000 0.00001 0.00000 0.00001 2.59014 R9 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05316 R10 2.70595 0.00000 -0.00001 0.00001 -0.00000 2.70595 R11 2.05276 -0.00000 -0.00000 -0.00001 -0.00001 2.05275 R12 2.66577 -0.00000 0.00000 0.00002 0.00002 2.66579 R13 2.66705 -0.00000 0.00000 -0.00002 -0.00002 2.66703 R14 2.83830 0.00001 -0.00000 0.00003 0.00003 2.83833 R15 2.73121 0.00001 0.00001 0.00003 0.00004 2.73124 R16 2.70616 0.00001 -0.00000 0.00002 0.00002 2.70617 R17 2.64325 0.00000 0.00000 -0.00001 -0.00001 2.64324 R18 2.70220 -0.00001 -0.00001 -0.00001 -0.00002 2.70218 R19 2.05631 -0.00000 0.00000 -0.00000 0.00000 2.05631 R20 2.58649 0.00000 0.00001 0.00001 0.00001 2.58650 R21 2.05483 0.00000 0.00000 0.00000 0.00000 2.05483 R22 2.69227 -0.00000 -0.00001 -0.00000 -0.00001 2.69226 R23 2.05308 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R24 2.58924 -0.00000 0.00000 -0.00001 -0.00000 2.58923 R25 2.05322 -0.00000 0.00000 -0.00000 -0.00000 2.05322 R26 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R27 2.29271 -0.00001 -0.00001 -0.00002 -0.00002 2.29269 R28 2.10437 0.00000 0.00000 0.00002 0.00002 2.10439 A1 2.07662 -0.00001 -0.00000 -0.00002 -0.00002 2.07660 A2 2.12560 0.00000 0.00001 0.00000 0.00001 2.12561 A3 2.08096 0.00000 -0.00001 0.00001 0.00001 2.08096 A4 2.11261 0.00000 0.00000 0.00001 0.00001 2.11262 A5 2.06472 0.00000 0.00001 0.00003 0.00004 2.06476 A6 2.10585 -0.00001 -0.00001 -0.00004 -0.00005 2.10580 A7 2.09639 0.00000 -0.00000 0.00001 0.00001 2.09640 A8 2.10003 -0.00001 -0.00001 -0.00006 -0.00008 2.09996 A9 2.08675 0.00001 0.00001 0.00005 0.00007 2.08681 A10 2.10657 -0.00000 0.00000 -0.00002 -0.00002 2.10656 A11 2.08476 0.00001 0.00001 0.00004 0.00004 2.08481 A12 2.09182 -0.00000 -0.00001 -0.00002 -0.00003 2.09179 A13 2.11305 -0.00000 -0.00000 0.00001 0.00001 2.11306 A14 2.08650 0.00000 0.00000 0.00002 0.00002 2.08653 A15 2.08346 -0.00000 -0.00000 -0.00002 -0.00003 2.08343 A16 2.06110 0.00001 0.00000 0.00001 0.00001 2.06111 A17 2.08027 -0.00001 -0.00000 0.00001 0.00001 2.08028 A18 2.14182 -0.00000 0.00000 -0.00002 -0.00002 2.14180 A19 2.11646 0.00003 0.00001 -0.00003 -0.00002 2.11644 A20 2.06989 -0.00002 0.00001 -0.00008 -0.00007 2.06982 A21 2.09621 0.00003 -0.00001 0.00011 0.00010 2.09631 A22 2.07603 -0.00001 -0.00000 0.00001 0.00000 2.07604 A23 2.14593 0.00003 0.00001 0.00003 0.00004 2.14597 A24 2.06107 -0.00001 -0.00000 -0.00004 -0.00004 2.06102 A25 2.08385 0.00000 -0.00000 0.00001 0.00001 2.08385 A26 2.07710 0.00000 -0.00000 0.00000 0.00000 2.07711 A27 2.12223 -0.00000 0.00000 -0.00001 -0.00001 2.12222 A28 2.12774 0.00001 0.00001 -0.00002 -0.00001 2.12773 A29 2.07786 -0.00000 -0.00001 -0.00000 -0.00001 2.07785 A30 2.07758 -0.00000 -0.00000 0.00002 0.00002 2.07760 A31 2.11185 0.00001 0.00000 0.00003 0.00003 2.11188 A32 2.06456 0.00000 0.00000 0.00002 0.00002 2.06458 A33 2.10677 -0.00001 -0.00001 -0.00004 -0.00005 2.10672 A34 2.09611 -0.00000 -0.00000 -0.00002 -0.00002 2.09609 A35 2.09997 -0.00001 -0.00001 -0.00005 -0.00007 2.09991 A36 2.08709 0.00001 0.00001 0.00007 0.00009 2.08718 A37 2.10870 0.00000 -0.00000 -0.00000 -0.00000 2.10870 A38 2.08401 0.00000 0.00001 0.00002 0.00003 2.08404 A39 2.09046 -0.00000 -0.00001 -0.00002 -0.00003 2.09043 A40 2.11151 0.00001 0.00001 0.00003 0.00004 2.11155 A41 2.07908 -0.00000 0.00002 -0.00002 -0.00001 2.07907 A42 2.09245 -0.00001 -0.00002 -0.00001 -0.00003 2.09242 A43 2.17294 0.00008 0.00001 0.00010 0.00012 2.17306 A44 2.01323 0.00005 -0.00002 -0.00008 -0.00010 2.01313 A45 2.09613 0.00005 0.00001 -0.00003 -0.00002 2.09610 D1 -0.00213 -0.00003 0.00002 0.00004 0.00005 -0.00208 D2 3.13596 0.00000 0.00003 0.00001 0.00004 3.13600 D3 -3.13899 -0.00011 -0.00002 0.00009 0.00007 -3.13892 D4 -0.00089 -0.00008 -0.00000 0.00006 0.00005 -0.00084 D5 -0.00422 0.00005 -0.00003 -0.00005 -0.00008 -0.00430 D6 3.13733 0.00013 -0.00001 -0.00008 -0.00010 3.13723 D7 3.13276 0.00013 0.00001 -0.00010 -0.00009 3.13266 D8 -0.00888 0.00021 0.00002 -0.00013 -0.00011 -0.00899 D9 3.12371 0.00025 0.00003 -0.00002 0.00001 3.12372 D10 -0.01248 0.00004 0.00003 -0.00001 0.00002 -0.01246 D11 -0.01314 0.00016 -0.00000 0.00003 0.00003 -0.01311 D12 3.13386 -0.00004 -0.00000 0.00004 0.00003 3.13390 D13 0.00512 -0.00001 0.00000 -0.00001 -0.00001 0.00511 D14 3.14039 0.00002 0.00001 0.00004 0.00005 3.14045 D15 -3.13289 -0.00005 -0.00001 0.00002 0.00001 -3.13289 D16 0.00238 -0.00002 -0.00000 0.00007 0.00007 0.00245 D17 -0.00156 0.00003 -0.00000 -0.00001 -0.00001 -0.00157 D18 3.13230 0.00001 -0.00002 -0.00007 -0.00009 3.13221 D19 -3.13688 0.00000 -0.00001 -0.00006 -0.00007 -3.13695 D20 -0.00303 -0.00002 -0.00003 -0.00012 -0.00015 -0.00318 D21 -0.00503 -0.00000 -0.00001 -0.00000 -0.00002 -0.00505 D22 3.11670 -0.00004 -0.00001 0.00000 -0.00000 3.11670 D23 -3.13886 0.00002 0.00001 0.00005 0.00006 -3.13880 D24 -0.01712 -0.00002 0.00001 0.00006 0.00007 -0.01705 D25 0.00780 -0.00003 0.00003 0.00003 0.00006 0.00787 D26 -3.13374 -0.00011 0.00001 0.00007 0.00008 -3.13366 D27 -3.11396 0.00000 0.00002 0.00003 0.00005 -3.11391 D28 0.02767 -0.00008 0.00001 0.00006 0.00007 0.02774 D29 0.04220 -0.00059 -0.00006 0.00018 0.00012 0.04232 D30 -3.13740 0.00072 0.00011 0.00026 0.00037 -3.13703 D31 -3.09944 -0.00051 -0.00005 0.00015 0.00010 -3.09934 D32 0.00414 0.00080 0.00012 0.00023 0.00035 0.00450 D33 -0.05262 0.00059 0.00008 -0.00013 -0.00004 -0.05266 D34 3.10842 0.00052 0.00006 -0.00007 -0.00001 3.10840 D35 3.12755 -0.00073 -0.00009 -0.00021 -0.00029 3.12726 D36 0.00540 -0.00081 -0.00011 -0.00015 -0.00026 0.00514 D37 -1.88496 -0.00503 0.00000 0.00000 -0.00000 -1.88496 D38 1.21113 -0.00065 0.00015 -0.00032 -0.00017 1.21096 D39 1.21908 -0.00374 0.00017 0.00007 0.00025 1.21933 D40 -1.96801 0.00064 0.00032 -0.00024 0.00007 -1.96794 D41 0.02999 -0.00021 -0.00007 0.00002 -0.00004 0.02995 D42 -3.11592 -0.00013 -0.00004 0.00004 -0.00001 -3.11593 D43 -3.13009 -0.00014 -0.00004 -0.00003 -0.00007 -3.13016 D44 0.00718 -0.00006 -0.00002 -0.00002 -0.00004 0.00714 D45 3.11725 0.00011 0.00004 -0.00008 -0.00004 3.11721 D46 -0.04297 0.00007 0.00001 -0.00008 -0.00007 -0.04303 D47 -0.00506 0.00004 0.00001 -0.00002 -0.00001 -0.00507 D48 3.11791 -0.00000 -0.00001 -0.00003 -0.00004 3.11787 D49 0.00254 -0.00016 0.00003 0.00002 0.00005 0.00258 D50 3.13872 0.00004 0.00003 0.00002 0.00004 3.13877 D51 -3.13462 -0.00025 0.00000 0.00001 0.00002 -3.13461 D52 0.00156 -0.00004 0.00001 0.00001 0.00001 0.00158 D53 -0.00355 0.00004 0.00002 0.00004 0.00006 -0.00349 D54 3.13978 -0.00000 0.00002 0.00008 0.00010 3.13988 D55 3.13362 0.00012 0.00005 0.00005 0.00010 3.13372 D56 -0.00623 0.00008 0.00004 0.00009 0.00013 -0.00610 D57 -0.00241 0.00001 -0.00002 -0.00002 -0.00004 -0.00246 D58 -3.14041 -0.00002 0.00001 -0.00000 0.00001 -3.14040 D59 3.13740 0.00005 -0.00002 -0.00006 -0.00008 3.13732 D60 -0.00059 0.00002 0.00001 -0.00004 -0.00003 -0.00062 D61 0.00472 -0.00003 0.00001 -0.00001 -0.00000 0.00471 D62 -3.13157 -0.00001 -0.00000 -0.00007 -0.00007 -3.13164 D63 -3.14045 -0.00001 -0.00002 -0.00004 -0.00005 -3.14050 D64 0.00645 0.00001 -0.00003 -0.00009 -0.00012 0.00633 D65 -0.00084 0.00000 -0.00001 0.00004 0.00003 -0.00082 D66 -3.12367 0.00005 0.00002 0.00004 0.00006 -3.12361 D67 3.13542 -0.00001 0.00000 0.00009 0.00009 3.13551 D68 0.01259 0.00003 0.00003 0.00009 0.00012 0.01272 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-1.499944D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4295 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4441 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3988 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3693 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4244 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3706 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4319 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4107 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4113 -DE/DX = 0.0 ! ! R14 R(7,20) 1.502 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4453 -DE/DX = 0.0 ! ! R16 R(8,15) 1.432 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3987 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4299 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3687 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4247 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3702 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0848 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2133 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1136 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9814 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.7878 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2302 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0437 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2996 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6564 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1142 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.3229 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5619 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6978 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4481 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8526 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0689 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.5479 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.3735 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.0923 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.1906 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.7171 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.2642 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.5961 -DE/DX = 0.0 ! ! A21 A(8,7,20) 120.1038 -DE/DX = 0.0 ! ! A22 A(7,8,9) 118.948 -DE/DX = 0.0 ! ! A23 A(7,8,15) 122.9526 -DE/DX = 0.0 ! ! A24 A(9,8,15) 118.0904 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3956 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.0093 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.5946 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.9105 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0524 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0364 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2908 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7091 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.0984 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.3197 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5816 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.8197 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.405 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.7745 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9807 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.1223 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.8884 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.5004 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 115.3493 -DE/DX = 0.0 ! ! A45 A(21,20,22) 120.0992 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1223 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.6773 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.8509 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) -0.0513 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) -0.2419 -DE/DX = 0.0001 ! ! D6 D(2,1,6,7) 179.7556 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) 179.4938 -DE/DX = 0.0001 ! ! D8 D(10,1,6,7) -0.5087 -DE/DX = 0.0002 ! ! D9 D(2,1,10,9) 178.9753 -DE/DX = 0.0002 ! ! D10 D(2,1,10,11) -0.7149 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.7527 -DE/DX = 0.0002 ! ! D12 D(6,1,10,11) 179.5572 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.2933 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9313 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.5017 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.1364 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0893 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.4673 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.73 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.1735 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2884 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.5737 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.8432 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.9811 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.4472 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.5502 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) -178.4169 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.5856 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 2.4178 -DE/DX = -0.0006 ! ! D30 D(1,6,7,20) -179.76 -DE/DX = 0.0007 ! ! D31 D(5,6,7,8) -177.5849 -DE/DX = -0.0005 ! ! D32 D(5,6,7,20) 0.2374 -DE/DX = 0.0008 ! ! D33 D(6,7,8,9) -3.0148 -DE/DX = 0.0006 ! ! D34 D(6,7,8,15) 178.0991 -DE/DX = 0.0005 ! ! D35 D(20,7,8,9) 179.1955 -DE/DX = -0.0007 ! ! D36 D(20,7,8,15) 0.3094 -DE/DX = -0.0008 ! ! D37 D(6,7,20,21) -108.0001 -DE/DX = -0.005 ! ! D38 D(6,7,20,22) 69.3929 -DE/DX = -0.0007 ! ! D39 D(8,7,20,21) 69.8482 -DE/DX = -0.0037 ! ! D40 D(8,7,20,22) -112.7589 -DE/DX = 0.0006 ! ! D41 D(7,8,9,10) 1.7184 -DE/DX = -0.0002 ! ! D42 D(7,8,9,12) -178.5291 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) -179.341 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) 0.4115 -DE/DX = -0.0001 ! ! D45 D(7,8,15,14) 178.6053 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) -2.4617 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) -0.2898 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.6431 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.1453 -DE/DX = -0.0002 ! ! D50 D(8,9,10,11) 179.8355 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.6006 -DE/DX = -0.0002 ! ! D52 D(12,9,10,11) 0.0896 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.2035 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.8961 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.5433 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.3571 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) -0.1382 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.932 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.7598 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.034 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.2702 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.4256 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9345 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.3697 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0483 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.9732 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.6464 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.7215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00878057 RMS(Int)= 0.00576543 Iteration 2 RMS(Cart)= 0.00018319 RMS(Int)= 0.00576215 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00576215 Iteration 1 RMS(Cart)= 0.00374278 RMS(Int)= 0.00246175 Iteration 2 RMS(Cart)= 0.00159893 RMS(Int)= 0.00274644 Iteration 3 RMS(Cart)= 0.00068343 RMS(Int)= 0.00301363 Iteration 4 RMS(Cart)= 0.00029220 RMS(Int)= 0.00314731 Iteration 5 RMS(Cart)= 0.00012495 RMS(Int)= 0.00320749 Iteration 6 RMS(Cart)= 0.00005343 RMS(Int)= 0.00323374 Iteration 7 RMS(Cart)= 0.00002285 RMS(Int)= 0.00324506 Iteration 8 RMS(Cart)= 0.00000977 RMS(Int)= 0.00324991 Iteration 9 RMS(Cart)= 0.00000418 RMS(Int)= 0.00325199 Iteration 10 RMS(Cart)= 0.00000179 RMS(Int)= 0.00325288 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00325326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034155 0.029812 0.003062 2 6 0 0.005921 0.105262 1.429997 3 6 0 1.196961 0.198479 2.099017 4 6 0 2.423008 0.228150 1.374702 5 6 0 2.428718 0.161722 0.005680 6 6 0 1.207383 0.054853 -0.734174 7 6 0 1.173996 -0.028055 -2.142123 8 6 0 -0.050368 -0.068821 -2.843157 9 6 0 -1.285476 -0.106440 -2.093449 10 6 0 -1.242153 -0.059750 -0.696262 11 1 0 -2.175634 -0.084903 -0.137645 12 6 0 -2.524965 -0.183237 -2.802297 13 6 0 -2.553854 -0.216192 -4.170301 14 6 0 -1.338221 -0.170797 -4.911843 15 6 0 -0.128295 -0.100153 -4.272746 16 1 0 0.787155 -0.050321 -4.852537 17 1 0 -1.374672 -0.188076 -5.997612 18 1 0 -3.502047 -0.273175 -4.697593 19 1 0 -3.446963 -0.212436 -2.226585 20 6 0 2.472693 0.012679 -2.895575 21 8 0 2.898143 0.990377 -3.474962 22 1 0 3.114257 -0.890700 -2.784187 23 1 0 3.373140 0.208404 -0.528990 24 1 0 3.361374 0.311274 1.916013 25 1 0 1.213619 0.256522 3.183716 26 1 0 -0.935678 0.090941 1.973666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429490 0.000000 3 C 2.436621 1.369253 0.000000 4 C 2.821061 2.420841 1.424326 0.000000 5 C 2.466404 2.811016 2.429122 1.370644 0.000000 6 C 1.444148 2.475821 2.836848 2.440315 1.431944 7 C 2.462681 3.760613 4.247247 3.740819 2.494674 8 C 2.847974 4.277069 5.104152 4.898584 3.783503 9 C 2.445349 3.758616 4.881828 5.088505 4.274751 10 C 1.398690 2.471011 3.718809 4.219620 3.743937 11 H 2.149160 2.693110 4.056766 4.851052 4.613179 12 C 3.757601 4.939729 6.166142 6.488374 5.704621 13 C 4.881226 6.165965 7.317439 7.464159 6.512117 14 C 5.088921 6.488594 7.464292 7.336665 6.203421 15 C 4.278819 5.708019 6.514971 6.205691 4.991174 16 H 4.925223 6.332833 6.968066 6.444538 5.132443 17 H 6.152443 7.560519 8.504006 8.303411 7.115311 18 H 5.849294 7.070814 8.276294 8.498846 7.581813 19 H 4.083781 5.039239 6.359694 6.900721 6.296556 20 C 3.832321 4.980372 5.158291 4.275999 2.905414 21 O 4.649485 5.762551 5.881357 4.932138 3.608587 22 H 4.304486 5.330388 5.357986 4.361882 3.059562 23 H 3.453206 3.896977 3.412077 2.127718 1.086271 24 H 3.907457 3.396721 2.175062 1.086488 2.131099 25 H 3.424164 2.134700 1.086379 2.176226 3.403728 26 H 2.167893 1.087378 2.139025 3.414434 3.898351 6 7 8 9 10 6 C 0.000000 7 C 1.410782 0.000000 8 C 2.458667 1.411446 0.000000 9 C 2.843940 2.461203 1.445327 0.000000 10 C 2.452508 2.815900 2.455523 1.398638 0.000000 11 H 3.438049 3.903996 3.440467 2.148957 1.088151 12 C 4.273668 3.760615 2.477577 1.429928 2.469056 13 C 5.101699 4.248031 2.837335 2.436009 3.716716 14 C 4.897339 3.742053 2.438939 2.819621 4.218137 15 C 3.785439 2.498142 1.432054 2.467477 3.746138 16 H 4.141083 2.737972 2.177015 3.451306 4.625235 17 H 5.867691 4.624512 3.423242 3.906034 5.304558 18 H 6.164010 5.334407 3.923618 3.423821 4.600361 19 H 4.895066 4.625407 3.455089 2.168175 2.688194 20 C 2.504883 1.501987 2.524922 3.844663 4.317674 21 O 3.353474 2.405483 3.196059 4.540292 5.095683 22 H 2.955129 2.218336 3.270140 4.522149 4.901858 23 H 2.180867 2.737579 4.141573 4.924364 4.626101 24 H 3.424751 4.622578 5.868062 6.151706 5.306044 25 H 3.923083 5.333584 6.166581 5.850273 4.602725 26 H 3.453464 4.626511 4.900111 4.086900 2.691682 11 12 13 14 15 11 H 0.000000 12 C 2.689252 0.000000 13 C 4.052482 1.368706 0.000000 14 C 4.847845 2.420475 1.424678 0.000000 15 C 4.614206 2.813032 2.430493 1.370167 0.000000 16 H 5.568620 3.897600 3.413986 2.129613 1.084753 17 H 5.915353 3.396062 2.174931 1.086518 2.129871 18 H 4.752678 2.134228 1.086441 2.176816 3.404796 19 H 2.448717 1.087372 2.139086 3.414547 3.900377 20 C 5.405797 5.002366 5.190712 4.315329 2.945245 21 O 6.167424 5.589270 5.627040 4.621659 3.314368 22 H 5.969626 5.683454 5.873989 4.986956 3.654437 23 H 5.570284 6.333162 6.969123 6.445937 5.135266 24 H 5.918861 7.560157 8.503609 8.302903 7.116726 25 H 4.757630 7.071262 8.276405 8.498974 7.584641 26 H 2.454800 5.040916 6.360909 6.902230 6.301274 16 17 18 19 20 16 H 0.000000 17 H 2.450238 0.000000 18 H 4.297781 2.494597 0.000000 19 H 4.984943 4.302979 2.472368 0.000000 20 C 2.583546 4.946226 6.247120 5.961590 0.000000 21 O 2.727093 5.099947 6.637305 6.577657 1.213503 22 H 3.224859 5.565093 6.915051 6.619710 1.113600 23 H 5.044533 7.252912 8.054648 7.040790 2.539652 24 H 7.250561 9.236067 9.549236 7.986791 4.902070 25 H 8.053409 9.549539 9.199626 7.156277 6.213092 26 H 7.041673 7.988231 7.157132 4.903131 5.944126 21 22 23 24 25 21 O 0.000000 22 H 2.015521 0.000000 23 H 3.084777 2.522095 0.000000 24 H 5.453290 4.857745 2.447195 0.000000 25 H 6.907544 6.367450 4.295350 2.494578 0.000000 26 H 6.722702 6.324774 4.984275 4.303083 2.472067 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9644450 0.4455991 0.3086630 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0226326120 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002086 -0.006017 0.004484 Rot= 0.999999 -0.000775 0.000643 -0.000755 Ang= -0.14 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) = -652.836670776 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154968 -0.000073252 -0.000209327 2 6 0.000091168 -0.000014726 0.000015301 3 6 -0.000010553 0.000011370 0.000002571 4 6 -0.000007383 0.000000797 -0.000045424 5 6 0.000254503 -0.000199087 0.000103039 6 6 0.001038596 -0.003912899 -0.000040705 7 6 -0.004459129 0.005724224 -0.004541419 8 6 0.000053186 -0.000894962 0.000773373 9 6 -0.000092804 0.000067079 -0.000087410 10 6 -0.000079375 0.000150125 0.000024631 11 1 0.000009358 -0.000052627 -0.000001994 12 6 0.000033346 0.000008334 0.000010786 13 6 0.000002868 -0.000004025 0.000016634 14 6 0.000127957 0.000029631 -0.000199934 15 6 -0.000165191 -0.000154481 0.000369655 16 1 0.000302153 0.000002983 -0.000159481 17 1 -0.000013707 0.000026631 -0.000007758 18 1 0.000019420 -0.000005455 -0.000014443 19 1 -0.000008597 -0.000002288 -0.000010046 20 6 0.008245427 0.003451208 0.013282702 21 8 -0.003783776 -0.002789668 -0.006193124 22 1 -0.001281396 -0.001430719 -0.003155631 23 1 -0.000106027 0.000054167 0.000101437 24 1 -0.000001284 0.000035291 -0.000009702 25 1 -0.000008994 -0.000006001 0.000004705 26 1 -0.000004797 -0.000021653 -0.000028435 ------------------------------------------------------------------- Cartesian Forces: Max 0.013282702 RMS 0.002326387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008175603 RMS 0.001017856 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00904 0.01356 0.01443 0.01643 0.01735 Eigenvalues --- 0.01833 0.01898 0.01982 0.02058 0.02070 Eigenvalues --- 0.02150 0.02152 0.02177 0.02196 0.02232 Eigenvalues --- 0.02380 0.02441 0.02478 0.02551 0.02608 Eigenvalues --- 0.02786 0.04843 0.13003 0.13705 0.14339 Eigenvalues --- 0.14671 0.15204 0.15614 0.15787 0.15862 Eigenvalues --- 0.15991 0.16029 0.18477 0.20583 0.20762 Eigenvalues --- 0.21273 0.21965 0.22249 0.22703 0.24113 Eigenvalues --- 0.24428 0.24470 0.25557 0.29273 0.31546 Eigenvalues --- 0.32765 0.33466 0.35011 0.35137 0.35143 Eigenvalues --- 0.35189 0.35201 0.35246 0.35285 0.35656 Eigenvalues --- 0.36006 0.36700 0.37727 0.39224 0.39465 Eigenvalues --- 0.40620 0.41605 0.43640 0.45797 0.47456 Eigenvalues --- 0.48435 0.49228 0.49729 0.50083 0.51886 Eigenvalues --- 0.843331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.57906589D-04 EMin= 9.04074557D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02112715 RMS(Int)= 0.00102894 Iteration 2 RMS(Cart)= 0.00097069 RMS(Int)= 0.00019406 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00019406 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70134 -0.00000 0.00000 0.00001 0.00001 2.70136 R2 2.72904 0.00019 0.00000 0.00005 0.00006 2.72910 R3 2.64314 0.00020 0.00000 0.00041 0.00038 2.64352 R4 2.58751 0.00001 0.00000 0.00036 0.00036 2.58787 R5 2.05485 -0.00001 0.00000 0.00003 0.00003 2.05488 R6 2.69159 0.00002 0.00000 0.00023 0.00023 2.69182 R7 2.05296 0.00000 0.00000 0.00004 0.00004 2.05300 R8 2.59014 -0.00006 0.00000 -0.00039 -0.00039 2.58975 R9 2.05316 -0.00000 0.00000 -0.00001 -0.00001 2.05316 R10 2.70598 0.00017 0.00000 -0.00007 -0.00006 2.70592 R11 2.05275 -0.00014 0.00000 0.00036 0.00036 2.05312 R12 2.66599 -0.00029 0.00000 -0.00229 -0.00226 2.66373 R13 2.66725 -0.00070 0.00000 -0.00342 -0.00339 2.66386 R14 2.83834 0.00076 0.00000 0.00587 0.00587 2.84422 R15 2.73127 -0.00025 0.00000 0.00048 0.00048 2.73175 R16 2.70619 -0.00015 0.00000 0.00039 0.00040 2.70659 R17 2.64304 -0.00000 0.00000 0.00009 0.00006 2.64310 R18 2.70217 0.00002 0.00000 -0.00006 -0.00006 2.70211 R19 2.05631 -0.00001 0.00000 -0.00006 -0.00006 2.05624 R20 2.58648 0.00014 0.00000 0.00034 0.00033 2.58681 R21 2.05483 0.00000 0.00000 0.00004 0.00004 2.05487 R22 2.69225 0.00008 0.00000 0.00035 0.00034 2.69259 R23 2.05308 -0.00001 0.00000 -0.00006 -0.00006 2.05302 R24 2.58924 -0.00006 0.00000 -0.00038 -0.00038 2.58886 R25 2.05322 0.00001 0.00000 -0.00005 -0.00005 2.05317 R26 2.04989 0.00034 0.00000 0.00117 0.00117 2.05106 R27 2.29319 -0.00062 0.00000 -0.00232 -0.00232 2.29087 R28 2.10440 0.00011 0.00000 0.00109 0.00109 2.10549 A1 2.07667 -0.00015 0.00000 -0.00182 -0.00181 2.07486 A2 2.12549 -0.00005 0.00000 0.00139 0.00139 2.12688 A3 2.08101 0.00020 0.00000 0.00044 0.00043 2.08144 A4 2.11263 0.00008 0.00000 0.00013 0.00013 2.11276 A5 2.06476 -0.00007 0.00000 0.00052 0.00052 2.06528 A6 2.10579 -0.00001 0.00000 -0.00065 -0.00065 2.10514 A7 2.09637 0.00004 0.00000 0.00112 0.00112 2.09748 A8 2.09997 -0.00003 0.00000 -0.00142 -0.00142 2.09856 A9 2.08683 -0.00001 0.00000 0.00031 0.00031 2.08714 A10 2.10657 0.00001 0.00000 -0.00094 -0.00094 2.10563 A11 2.08480 0.00000 0.00000 0.00065 0.00065 2.08545 A12 2.09179 -0.00001 0.00000 0.00028 0.00028 2.09207 A13 2.11312 -0.00006 0.00000 -0.00055 -0.00054 2.11259 A14 2.08652 -0.00001 0.00000 0.00241 0.00240 2.08892 A15 2.08339 0.00007 0.00000 -0.00187 -0.00188 2.08151 A16 2.06098 0.00008 0.00000 0.00207 0.00205 2.06303 A17 2.08072 -0.00046 0.00000 -0.00067 -0.00061 2.08011 A18 2.14148 0.00038 0.00000 -0.00140 -0.00144 2.14004 A19 2.11520 0.00034 0.00000 0.00197 0.00178 2.11698 A20 2.06983 -0.00055 0.00000 0.00052 0.00020 2.07002 A21 2.09633 0.00031 0.00000 -0.00002 -0.00034 2.09599 A22 2.07648 0.00034 0.00000 0.00019 0.00024 2.07672 A23 2.14559 -0.00052 0.00000 -0.00090 -0.00094 2.14465 A24 2.06093 0.00019 0.00000 0.00080 0.00078 2.06171 A25 2.08384 -0.00028 0.00000 -0.00018 -0.00019 2.08366 A26 2.07716 -0.00010 0.00000 -0.00152 -0.00151 2.07566 A27 2.12216 0.00037 0.00000 0.00171 0.00171 2.12387 A28 2.12746 -0.00009 0.00000 -0.00084 -0.00087 2.12659 A29 2.07797 0.00005 0.00000 0.00031 0.00032 2.07829 A30 2.07772 0.00005 0.00000 0.00057 0.00058 2.07830 A31 2.11187 -0.00003 0.00000 0.00080 0.00080 2.11267 A32 2.06459 0.00003 0.00000 0.00021 0.00021 2.06480 A33 2.10672 0.00000 0.00000 -0.00102 -0.00102 2.10571 A34 2.09607 0.00005 0.00000 0.00054 0.00053 2.09661 A35 2.09992 -0.00000 0.00000 -0.00109 -0.00109 2.09882 A36 2.08719 -0.00005 0.00000 0.00056 0.00056 2.08775 A37 2.10871 -0.00015 0.00000 -0.00116 -0.00116 2.10754 A38 2.08404 0.00006 0.00000 0.00058 0.00058 2.08462 A39 2.09043 0.00009 0.00000 0.00058 0.00058 2.09101 A40 2.11159 0.00005 0.00000 0.00056 0.00057 2.11215 A41 2.07904 -0.00005 0.00000 -0.00034 -0.00034 2.07870 A42 2.09242 0.00000 0.00000 -0.00023 -0.00024 2.09218 A43 2.17062 0.00033 0.00000 0.00274 0.00144 2.17206 A44 2.01082 0.00093 0.00000 0.00387 0.00257 2.01339 A45 2.09366 0.00003 0.00000 0.00461 0.00331 2.09697 D1 -0.00137 -0.00003 0.00000 -0.00074 -0.00074 -0.00211 D2 3.13590 0.00002 0.00000 0.00028 0.00028 3.13618 D3 -3.13652 -0.00013 0.00000 -0.00271 -0.00271 -3.13923 D4 0.00076 -0.00009 0.00000 -0.00169 -0.00169 -0.00093 D5 -0.00541 0.00007 0.00000 0.00195 0.00195 -0.00346 D6 3.13449 0.00015 0.00000 0.00008 0.00007 3.13456 D7 3.12990 0.00017 0.00000 0.00388 0.00387 3.13377 D8 -0.01339 0.00025 0.00000 0.00201 0.00200 -0.01139 D9 3.11860 0.00038 0.00000 0.00829 0.00829 3.12688 D10 -0.01331 0.00004 0.00000 0.00265 0.00265 -0.01066 D11 -0.01653 0.00028 0.00000 0.00632 0.00631 -0.01021 D12 3.13475 -0.00006 0.00000 0.00068 0.00068 3.13543 D13 0.00524 -0.00002 0.00000 -0.00056 -0.00056 0.00468 D14 3.14014 0.00001 0.00000 0.00115 0.00115 3.14128 D15 -3.13193 -0.00006 0.00000 -0.00160 -0.00160 -3.13354 D16 0.00296 -0.00004 0.00000 0.00010 0.00010 0.00307 D17 -0.00212 0.00002 0.00000 0.00060 0.00060 -0.00152 D18 3.13209 -0.00001 0.00000 -0.00041 -0.00042 3.13167 D19 -3.13707 -0.00000 0.00000 -0.00109 -0.00109 -3.13815 D20 -0.00286 -0.00004 0.00000 -0.00210 -0.00210 -0.00496 D21 -0.00494 0.00003 0.00000 0.00070 0.00070 -0.00425 D22 3.11764 -0.00008 0.00000 -0.00020 -0.00020 3.11744 D23 -3.13912 0.00006 0.00000 0.00171 0.00171 -3.13741 D24 -0.01654 -0.00004 0.00000 0.00081 0.00081 -0.01572 D25 0.00859 -0.00007 0.00000 -0.00195 -0.00195 0.00664 D26 -3.13125 -0.00015 0.00000 -0.00001 -0.00000 -3.13125 D27 -3.11403 0.00003 0.00000 -0.00109 -0.00110 -3.11513 D28 0.02932 -0.00005 0.00000 0.00084 0.00085 0.03017 D29 0.05467 -0.00081 0.00000 -0.01405 -0.01406 0.04061 D30 3.13137 0.00089 0.00000 0.02972 0.02973 -3.12208 D31 -3.08870 -0.00073 0.00000 -0.01601 -0.01602 -3.10472 D32 -0.01200 0.00097 0.00000 0.02776 0.02777 0.01578 D33 -0.06502 0.00083 0.00000 0.01762 0.01763 -0.04739 D34 3.09770 0.00071 0.00000 0.01243 0.01244 3.11014 D35 -3.14075 -0.00086 0.00000 -0.02683 -0.02682 3.11561 D36 0.02197 -0.00099 0.00000 -0.03202 -0.03202 -0.01005 D37 -1.78024 -0.00818 0.00000 0.00000 0.00000 -1.78024 D38 1.22449 0.00265 0.00000 0.09479 0.09483 1.31932 D39 1.29719 -0.00649 0.00000 0.04336 0.04333 1.34052 D40 -1.98127 0.00433 0.00000 0.13815 0.13816 -1.84311 D41 0.03441 -0.00033 0.00000 -0.00926 -0.00926 0.02516 D42 -3.11319 -0.00020 0.00000 -0.00654 -0.00654 -3.11973 D43 -3.12728 -0.00022 0.00000 -0.00434 -0.00433 -3.13161 D44 0.00830 -0.00009 0.00000 -0.00162 -0.00162 0.00668 D45 3.11481 0.00020 0.00000 0.00515 0.00515 3.11996 D46 -0.04459 0.00012 0.00000 0.00424 0.00424 -0.04035 D47 -0.00583 0.00008 0.00000 0.00001 0.00000 -0.00583 D48 3.11796 -0.00000 0.00000 -0.00090 -0.00091 3.11705 D49 0.00598 -0.00023 0.00000 -0.00267 -0.00267 0.00331 D50 3.13788 0.00011 0.00000 0.00297 0.00297 3.14085 D51 -3.12945 -0.00036 0.00000 -0.00545 -0.00544 -3.13489 D52 0.00246 -0.00003 0.00000 0.00019 0.00019 0.00265 D53 -0.00421 0.00004 0.00000 0.00203 0.00203 -0.00218 D54 3.13998 -0.00001 0.00000 0.00179 0.00179 -3.14141 D55 3.13123 0.00018 0.00000 0.00480 0.00480 3.13603 D56 -0.00776 0.00012 0.00000 0.00457 0.00457 -0.00319 D57 -0.00260 0.00002 0.00000 -0.00079 -0.00079 -0.00339 D58 -3.14008 -0.00002 0.00000 -0.00073 -0.00073 -3.14081 D59 3.13633 0.00007 0.00000 -0.00054 -0.00055 3.13579 D60 -0.00115 0.00004 0.00000 -0.00048 -0.00049 -0.00163 D61 0.00528 -0.00003 0.00000 -0.00089 -0.00089 0.00439 D62 -3.13150 -0.00000 0.00000 -0.00072 -0.00072 -3.13221 D63 -3.14040 0.00000 0.00000 -0.00095 -0.00095 -3.14135 D64 0.00602 0.00003 0.00000 -0.00078 -0.00078 0.00523 D65 -0.00090 -0.00002 0.00000 0.00126 0.00126 0.00036 D66 -3.12456 0.00006 0.00000 0.00218 0.00218 -3.12238 D67 3.13585 -0.00005 0.00000 0.00109 0.00109 3.13694 D68 0.01220 0.00003 0.00000 0.00201 0.00201 0.01421 Item Value Threshold Converged? Maximum Force 0.003714 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.149172 0.001800 NO RMS Displacement 0.021067 0.001200 NO Predicted change in Energy=-3.924163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036410 0.037226 0.006769 2 6 0 0.005331 0.102449 1.434166 3 6 0 1.197052 0.194305 2.102547 4 6 0 2.423095 0.232235 1.378371 5 6 0 2.427611 0.175820 0.009102 6 6 0 1.205381 0.072334 -0.729690 7 6 0 1.172096 -0.000220 -2.137013 8 6 0 -0.049245 -0.057258 -2.838580 9 6 0 -1.285481 -0.100402 -2.090541 10 6 0 -1.244109 -0.054044 -0.693253 11 1 0 -2.177678 -0.086137 -0.135202 12 6 0 -2.522330 -0.185562 -2.802965 13 6 0 -2.547861 -0.223662 -4.171078 14 6 0 -1.331008 -0.174379 -4.910715 15 6 0 -0.123613 -0.093794 -4.268445 16 1 0 0.793514 -0.039008 -4.846296 17 1 0 -1.364749 -0.196490 -5.996457 18 1 0 -3.495057 -0.287673 -4.699295 19 1 0 -3.446118 -0.217231 -2.230221 20 6 0 2.475141 0.011747 -2.890165 21 8 0 2.927610 0.979961 -3.462391 22 1 0 3.050708 -0.941869 -2.863126 23 1 0 3.370266 0.228629 -0.528497 24 1 0 3.361577 0.314572 1.919589 25 1 0 1.213350 0.243373 3.187718 26 1 0 -0.935189 0.080499 1.979483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429496 0.000000 3 C 2.436882 1.369442 0.000000 4 C 2.822851 2.421888 1.424447 0.000000 5 C 2.467918 2.811340 2.428401 1.370438 0.000000 6 C 1.444178 2.474530 2.834875 2.439738 1.431912 7 C 2.461238 3.758351 4.244094 3.738577 2.492613 8 C 2.846945 4.276077 5.102085 4.896830 3.781327 9 C 2.444959 3.759109 4.881784 5.088962 4.274559 10 C 1.398891 2.472145 3.719871 4.221607 3.745353 11 H 2.149511 2.695182 4.058937 4.853800 4.614990 12 C 3.758196 4.942196 6.167833 6.489635 5.704406 13 C 4.881582 6.167973 7.318295 7.464223 6.510669 14 C 5.089441 6.489989 7.464105 7.335614 6.201166 15 C 4.278110 5.707443 6.512810 6.203107 4.987869 16 H 4.924107 6.331307 6.964460 6.440154 5.127506 17 H 6.152871 7.561788 8.503494 8.301786 7.112478 18 H 5.849344 7.072782 8.277273 8.498991 7.580358 19 H 4.085948 5.044048 6.364060 6.904463 6.298392 20 C 3.834157 4.980765 5.156938 4.274543 2.904294 21 O 4.659318 5.769404 5.880529 4.924084 3.598320 22 H 4.327265 5.369510 5.420778 4.445527 3.144387 23 H 3.453779 3.897532 3.412687 2.129153 1.086462 24 H 3.909236 3.397796 2.175570 1.086483 2.131081 25 H 3.423863 2.134037 1.086402 2.176544 3.403321 26 H 2.168243 1.087396 2.138820 3.415030 3.898707 6 7 8 9 10 6 C 0.000000 7 C 1.409585 0.000000 8 C 2.457294 1.409653 0.000000 9 C 2.843614 2.460057 1.445580 0.000000 10 C 2.453019 2.815207 2.455634 1.398669 0.000000 11 H 3.438548 3.903282 3.440830 2.149318 1.088118 12 C 4.273267 3.758541 2.476667 1.429894 2.470230 13 C 5.100743 4.245636 2.836604 2.436684 3.718038 14 C 4.896438 3.740225 2.439340 2.821512 4.220074 15 C 3.783729 2.496120 1.432264 2.468450 3.746878 16 H 4.138656 2.735881 2.177499 3.452561 4.626003 17 H 5.866571 4.622706 3.423759 3.907902 5.306489 18 H 6.162911 5.332000 3.922878 3.423871 4.601056 19 H 4.896108 4.624249 3.454625 2.168296 2.690305 20 C 2.506713 1.505094 2.525856 3.846330 4.320136 21 O 3.355222 2.408156 3.213508 4.560625 5.112782 22 H 2.997564 2.223314 3.223795 4.484138 4.893061 23 H 2.179825 2.733432 4.136577 4.921811 4.625960 24 H 3.424404 4.620492 5.866186 6.152113 5.308029 25 H 3.921148 5.330460 6.164478 5.849987 4.603205 26 H 3.452785 4.625225 4.900775 4.089074 2.693891 11 12 13 14 15 11 H 0.000000 12 C 2.691771 0.000000 13 C 4.055151 1.368881 0.000000 14 C 4.850790 2.421154 1.424859 0.000000 15 C 4.615511 2.812454 2.429676 1.369967 0.000000 16 H 5.569974 3.897628 3.413913 2.129805 1.085373 17 H 5.918390 3.396838 2.175431 1.086491 2.130021 18 H 4.754687 2.133703 1.086412 2.177302 3.404388 19 H 2.452597 1.087392 2.138652 3.414759 3.899825 20 C 5.408153 5.002125 5.189095 4.313240 2.943521 21 O 6.186333 5.612053 5.650817 4.643918 3.333562 22 H 5.959016 5.624445 5.794009 4.897050 3.573579 23 H 5.570766 6.329886 6.963992 6.439583 5.128192 24 H 5.921662 7.561284 8.503374 8.301354 7.113724 25 H 4.759143 7.073017 8.277482 8.498993 7.582579 26 H 2.458340 5.045950 6.365738 6.906263 6.302828 16 17 18 19 20 16 H 0.000000 17 H 2.450667 0.000000 18 H 4.298289 2.495828 0.000000 19 H 4.984987 4.303146 2.470563 0.000000 20 C 2.580096 4.943396 6.245468 5.962320 0.000000 21 O 2.740047 5.121511 6.662393 6.601206 1.212275 22 H 3.137363 5.465310 6.829827 6.567680 1.114178 23 H 5.035342 7.245666 8.049520 7.039726 2.534908 24 H 7.245493 9.233803 9.549123 7.990522 4.900123 25 H 8.049931 9.549300 9.200873 7.160785 6.211797 26 H 7.042298 7.992300 7.162021 4.910703 5.945464 21 22 23 24 25 21 O 0.000000 22 H 2.016855 0.000000 23 H 3.060748 2.631097 0.000000 24 H 5.440293 4.954760 2.449610 0.000000 25 H 6.906895 6.433770 4.296831 2.495616 0.000000 26 H 6.733814 6.354799 4.984862 4.303554 2.470340 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9617591 0.4458980 0.3083738 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.8483563858 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001058 0.007415 0.005064 Rot= 1.000000 0.000267 0.000611 0.000078 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.837076737 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039339 0.000171333 0.000106126 2 6 0.000079936 0.000029983 0.000070254 3 6 -0.000186331 -0.000088835 0.000065551 4 6 0.000026361 0.000072175 -0.000042389 5 6 -0.000050368 -0.000060514 -0.000015649 6 6 0.000256103 -0.003044890 0.000176776 7 6 -0.000621106 0.004004816 -0.001597392 8 6 -0.000270860 -0.000268199 -0.000247325 9 6 0.000084577 0.000081459 -0.000128580 10 6 0.000066053 -0.000044101 0.000018384 11 1 -0.000001392 -0.000021927 -0.000009909 12 6 -0.000070183 0.000045792 -0.000037944 13 6 0.000038882 -0.000010781 0.000123605 14 6 -0.000082058 -0.000039420 -0.000034584 15 6 0.000225900 -0.000039439 0.000121791 16 1 -0.000004310 -0.000014144 0.000011139 17 1 -0.000026679 0.000049792 -0.000007378 18 1 0.000036622 0.000002296 -0.000091511 19 1 0.000028918 -0.000022558 0.000038671 20 6 0.002309934 -0.000201956 0.004822187 21 8 -0.001653215 -0.000683582 -0.003242829 22 1 -0.000249794 0.000049817 -0.000222683 23 1 -0.000019444 0.000035730 0.000122328 24 1 -0.000028719 -0.000030955 0.000040159 25 1 0.000083448 0.000040523 0.000000903 26 1 -0.000011615 -0.000012415 -0.000039698 ------------------------------------------------------------------- Cartesian Forces: Max 0.004822187 RMS 0.000956177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003997998 RMS 0.000458018 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.06D-04 DEPred=-3.92D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.6864D+00 5.6028D-01 Trust test= 1.03D+00 RLast= 1.87D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00912 0.01347 0.01411 0.01641 0.01735 Eigenvalues --- 0.01829 0.01897 0.01984 0.02058 0.02068 Eigenvalues --- 0.02148 0.02152 0.02176 0.02192 0.02232 Eigenvalues --- 0.02380 0.02444 0.02478 0.02552 0.02611 Eigenvalues --- 0.02782 0.04632 0.13020 0.13708 0.14339 Eigenvalues --- 0.14671 0.15200 0.15613 0.15785 0.15859 Eigenvalues --- 0.15990 0.16025 0.18484 0.20637 0.20785 Eigenvalues --- 0.21283 0.21967 0.22260 0.22714 0.24114 Eigenvalues --- 0.24435 0.24468 0.25664 0.29270 0.31727 Eigenvalues --- 0.32772 0.33475 0.35012 0.35138 0.35143 Eigenvalues --- 0.35190 0.35201 0.35246 0.35285 0.35673 Eigenvalues --- 0.36007 0.36699 0.37727 0.39231 0.39459 Eigenvalues --- 0.40620 0.41606 0.43629 0.45807 0.47483 Eigenvalues --- 0.48439 0.49225 0.49731 0.50095 0.51910 Eigenvalues --- 0.843961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.13353622D-06 EMin= 9.11740259D-03 Quartic linear search produced a step of 0.08460. Iteration 1 RMS(Cart)= 0.00318531 RMS(Int)= 0.00002204 Iteration 2 RMS(Cart)= 0.00001338 RMS(Int)= 0.00001824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001824 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70136 0.00003 0.00000 0.00013 0.00013 2.70148 R2 2.72910 0.00009 0.00000 0.00008 0.00008 2.72918 R3 2.64352 0.00006 0.00003 0.00002 0.00005 2.64357 R4 2.58787 -0.00012 0.00003 -0.00028 -0.00025 2.58762 R5 2.05488 -0.00001 0.00000 -0.00002 -0.00001 2.05487 R6 2.69182 0.00001 0.00002 0.00019 0.00021 2.69203 R7 2.05300 0.00000 0.00000 -0.00001 -0.00001 2.05299 R8 2.58975 0.00006 -0.00003 0.00004 0.00001 2.58976 R9 2.05316 -0.00001 -0.00000 -0.00002 -0.00002 2.05314 R10 2.70592 0.00005 -0.00001 -0.00005 -0.00005 2.70587 R11 2.05312 -0.00008 0.00003 -0.00006 -0.00003 2.05308 R12 2.66373 0.00029 -0.00019 0.00028 0.00009 2.66382 R13 2.66386 0.00005 -0.00029 0.00074 0.00046 2.66431 R14 2.84422 -0.00033 0.00050 -0.00140 -0.00090 2.84331 R15 2.73175 -0.00019 0.00004 -0.00047 -0.00042 2.73133 R16 2.70659 -0.00014 0.00003 -0.00023 -0.00020 2.70639 R17 2.64310 0.00006 0.00000 0.00017 0.00017 2.64327 R18 2.70211 0.00001 -0.00001 -0.00009 -0.00010 2.70201 R19 2.05624 -0.00000 -0.00001 -0.00001 -0.00002 2.05623 R20 2.58681 0.00001 0.00003 0.00001 0.00004 2.58685 R21 2.05487 -0.00000 0.00000 -0.00001 -0.00001 2.05487 R22 2.69259 -0.00002 0.00003 -0.00012 -0.00009 2.69250 R23 2.05302 0.00001 -0.00000 0.00002 0.00001 2.05303 R24 2.58886 0.00006 -0.00003 0.00015 0.00012 2.58898 R25 2.05317 0.00001 -0.00000 0.00003 0.00002 2.05319 R26 2.05106 -0.00001 0.00010 -0.00016 -0.00006 2.05100 R27 2.29087 0.00037 -0.00020 0.00065 0.00046 2.29132 R28 2.10549 -0.00018 0.00009 -0.00059 -0.00050 2.10499 A1 2.07486 0.00012 -0.00015 0.00055 0.00039 2.07525 A2 2.12688 -0.00011 0.00012 -0.00054 -0.00042 2.12646 A3 2.08144 -0.00002 0.00004 -0.00000 0.00003 2.08148 A4 2.11276 0.00001 0.00001 -0.00005 -0.00003 2.11273 A5 2.06528 -0.00005 0.00004 -0.00043 -0.00039 2.06489 A6 2.10514 0.00004 -0.00006 0.00048 0.00042 2.10556 A7 2.09748 -0.00007 0.00009 -0.00040 -0.00031 2.09717 A8 2.09856 0.00012 -0.00012 0.00082 0.00070 2.09926 A9 2.08714 -0.00005 0.00003 -0.00042 -0.00039 2.08674 A10 2.10563 0.00008 -0.00008 0.00039 0.00031 2.10594 A11 2.08545 -0.00009 0.00005 -0.00047 -0.00041 2.08504 A12 2.09207 0.00001 0.00002 0.00008 0.00010 2.09218 A13 2.11259 0.00003 -0.00005 0.00008 0.00004 2.11262 A14 2.08892 -0.00012 0.00020 -0.00046 -0.00026 2.08867 A15 2.08151 0.00009 -0.00016 0.00038 0.00022 2.08172 A16 2.06303 -0.00017 0.00017 -0.00057 -0.00040 2.06263 A17 2.08011 -0.00017 -0.00005 -0.00025 -0.00030 2.07981 A18 2.14004 0.00035 -0.00012 0.00082 0.00070 2.14074 A19 2.11698 0.00011 0.00015 0.00021 0.00034 2.11732 A20 2.07002 0.00053 0.00002 0.00250 0.00248 2.07250 A21 2.09599 -0.00062 -0.00003 -0.00266 -0.00272 2.09327 A22 2.07672 0.00002 0.00002 -0.00000 0.00002 2.07673 A23 2.14465 -0.00015 -0.00008 -0.00025 -0.00033 2.14432 A24 2.06171 0.00013 0.00007 0.00027 0.00034 2.06205 A25 2.08366 -0.00004 -0.00002 -0.00014 -0.00015 2.08350 A26 2.07566 -0.00001 -0.00013 0.00018 0.00006 2.07571 A27 2.12387 0.00004 0.00014 -0.00005 0.00010 2.12397 A28 2.12659 0.00012 -0.00007 0.00034 0.00026 2.12685 A29 2.07829 -0.00005 0.00003 -0.00009 -0.00006 2.07823 A30 2.07830 -0.00007 0.00005 -0.00025 -0.00020 2.07810 A31 2.11267 -0.00006 0.00007 -0.00032 -0.00025 2.11242 A32 2.06480 -0.00002 0.00002 -0.00008 -0.00006 2.06474 A33 2.10571 0.00008 -0.00009 0.00040 0.00032 2.10602 A34 2.09661 0.00003 0.00004 0.00012 0.00016 2.09677 A35 2.09882 0.00009 -0.00009 0.00051 0.00041 2.09924 A36 2.08775 -0.00012 0.00005 -0.00062 -0.00058 2.08717 A37 2.10754 -0.00002 -0.00010 0.00010 0.00001 2.10755 A38 2.08462 -0.00002 0.00005 -0.00012 -0.00007 2.08455 A39 2.09101 0.00003 0.00005 0.00001 0.00006 2.09107 A40 2.11215 -0.00008 0.00005 -0.00036 -0.00031 2.11184 A41 2.07870 0.00003 -0.00003 0.00026 0.00023 2.07893 A42 2.09218 0.00004 -0.00002 0.00010 0.00008 2.09226 A43 2.17206 0.00003 0.00012 -0.00027 -0.00027 2.17179 A44 2.01339 0.00002 0.00022 0.00022 0.00032 2.01371 A45 2.09697 0.00009 0.00028 0.00008 0.00024 2.09720 D1 -0.00211 -0.00002 -0.00006 -0.00020 -0.00027 -0.00238 D2 3.13618 0.00002 0.00002 0.00025 0.00028 3.13646 D3 -3.13923 -0.00011 -0.00023 -0.00177 -0.00200 -3.14123 D4 -0.00093 -0.00007 -0.00014 -0.00131 -0.00146 -0.00239 D5 -0.00346 0.00003 0.00016 -0.00007 0.00009 -0.00337 D6 3.13456 0.00012 0.00001 0.00124 0.00125 3.13581 D7 3.13377 0.00011 0.00033 0.00145 0.00178 3.13555 D8 -0.01139 0.00021 0.00017 0.00277 0.00294 -0.00846 D9 3.12688 0.00020 0.00070 0.00102 0.00172 3.12860 D10 -0.01066 0.00004 0.00022 0.00083 0.00105 -0.00961 D11 -0.01021 0.00012 0.00053 -0.00056 -0.00003 -0.01024 D12 3.13543 -0.00005 0.00006 -0.00075 -0.00069 3.13474 D13 0.00468 0.00001 -0.00005 0.00052 0.00047 0.00516 D14 3.14128 -0.00000 0.00010 -0.00064 -0.00054 3.14074 D15 -3.13354 -0.00003 -0.00014 0.00005 -0.00008 -3.13362 D16 0.00307 -0.00004 0.00001 -0.00110 -0.00110 0.00197 D17 -0.00152 0.00001 0.00005 -0.00057 -0.00052 -0.00204 D18 3.13167 0.00000 -0.00004 0.00053 0.00050 3.13217 D19 -3.13815 0.00001 -0.00009 0.00057 0.00048 -3.13767 D20 -0.00496 0.00001 -0.00018 0.00168 0.00150 -0.00346 D21 -0.00425 -0.00000 0.00006 0.00029 0.00035 -0.00389 D22 3.11744 -0.00005 -0.00002 0.00014 0.00012 3.11755 D23 -3.13741 0.00000 0.00014 -0.00081 -0.00067 -3.13807 D24 -0.01572 -0.00004 0.00007 -0.00097 -0.00090 -0.01663 D25 0.00664 -0.00002 -0.00016 0.00002 -0.00015 0.00649 D26 -3.13125 -0.00011 -0.00000 -0.00134 -0.00134 -3.13259 D27 -3.11513 0.00003 -0.00009 0.00019 0.00009 -3.11503 D28 0.03017 -0.00007 0.00007 -0.00117 -0.00110 0.02907 D29 0.04061 -0.00053 -0.00119 -0.00463 -0.00582 0.03479 D30 -3.12208 0.00051 0.00252 -0.00202 0.00051 -3.12157 D31 -3.10472 -0.00043 -0.00136 -0.00325 -0.00461 -3.10933 D32 0.01578 0.00061 0.00235 -0.00065 0.00171 0.01749 D33 -0.04739 0.00052 0.00149 0.00417 0.00566 -0.04173 D34 3.11014 0.00044 0.00105 0.00282 0.00387 3.11401 D35 3.11561 -0.00055 -0.00227 0.00146 -0.00080 3.11481 D36 -0.01005 -0.00063 -0.00271 0.00011 -0.00259 -0.01264 D37 -1.78024 -0.00400 0.00000 0.00000 0.00000 -1.78024 D38 1.31932 -0.00025 0.00802 0.00083 0.00886 1.32818 D39 1.34052 -0.00296 0.00367 0.00261 0.00627 1.34679 D40 -1.84311 0.00079 0.01169 0.00344 0.01513 -1.82798 D41 0.02516 -0.00020 -0.00078 -0.00187 -0.00265 0.02250 D42 -3.11973 -0.00012 -0.00055 -0.00132 -0.00187 -3.12161 D43 -3.13161 -0.00012 -0.00037 -0.00059 -0.00095 -3.13256 D44 0.00668 -0.00005 -0.00014 -0.00004 -0.00017 0.00651 D45 3.11996 0.00012 0.00044 0.00163 0.00207 3.12203 D46 -0.04035 0.00008 0.00036 0.00131 0.00167 -0.03868 D47 -0.00583 0.00004 0.00000 0.00029 0.00029 -0.00554 D48 3.11705 -0.00001 -0.00008 -0.00003 -0.00011 3.11694 D49 0.00331 -0.00012 -0.00023 0.00011 -0.00011 0.00320 D50 3.14085 0.00005 0.00025 0.00030 0.00055 3.14140 D51 -3.13489 -0.00020 -0.00046 -0.00046 -0.00092 -3.13581 D52 0.00265 -0.00003 0.00002 -0.00027 -0.00025 0.00240 D53 -0.00218 0.00002 0.00017 -0.00015 0.00002 -0.00216 D54 -3.14141 -0.00002 0.00015 -0.00057 -0.00042 3.14135 D55 3.13603 0.00010 0.00041 0.00042 0.00082 3.13686 D56 -0.00319 0.00006 0.00039 -0.00001 0.00038 -0.00282 D57 -0.00339 0.00001 -0.00007 0.00008 0.00002 -0.00337 D58 -3.14081 -0.00000 -0.00006 0.00016 0.00010 -3.14071 D59 3.13579 0.00005 -0.00005 0.00052 0.00047 3.13626 D60 -0.00163 0.00004 -0.00004 0.00059 0.00055 -0.00108 D61 0.00439 -0.00002 -0.00007 0.00018 0.00010 0.00449 D62 -3.13221 0.00002 -0.00006 0.00107 0.00101 -3.13120 D63 -3.14135 -0.00000 -0.00008 0.00011 0.00002 -3.14132 D64 0.00523 0.00003 -0.00007 0.00100 0.00094 0.00617 D65 0.00036 -0.00001 0.00011 -0.00037 -0.00026 0.00009 D66 -3.12238 0.00004 0.00018 -0.00004 0.00014 -3.12224 D67 3.13694 -0.00005 0.00009 -0.00127 -0.00118 3.13577 D68 0.01421 0.00000 0.00017 -0.00094 -0.00077 0.01344 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.024850 0.001800 NO RMS Displacement 0.003187 0.001200 NO Predicted change in Energy=-6.472381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035917 0.039510 0.007297 2 6 0 0.004995 0.103425 1.434845 3 6 0 1.196316 0.193123 2.103966 4 6 0 2.422689 0.230638 1.380108 5 6 0 2.427972 0.175371 0.010790 6 6 0 1.206122 0.073938 -0.728860 7 6 0 1.172588 0.004142 -2.136364 8 6 0 -0.048752 -0.056478 -2.838115 9 6 0 -1.284896 -0.099093 -2.090328 10 6 0 -1.243484 -0.051931 -0.692977 11 1 0 -2.177116 -0.084156 -0.135059 12 6 0 -2.521604 -0.185533 -2.802737 13 6 0 -2.546645 -0.225345 -4.170830 14 6 0 -1.329710 -0.176630 -4.910278 15 6 0 -0.122393 -0.094996 -4.267861 16 1 0 0.794831 -0.040523 -4.845529 17 1 0 -1.363370 -0.199161 -5.996025 18 1 0 -3.493428 -0.290225 -4.699694 19 1 0 -3.445375 -0.217191 -2.229974 20 6 0 2.473330 0.014429 -2.892562 21 8 0 2.926446 0.982993 -3.464198 22 1 0 3.042591 -0.942899 -2.876276 23 1 0 3.371118 0.227773 -0.525951 24 1 0 3.360912 0.310796 1.922085 25 1 0 1.212750 0.241760 3.189151 26 1 0 -0.936083 0.081683 1.979193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429563 0.000000 3 C 2.436804 1.369311 0.000000 4 C 2.822389 2.421657 1.424560 0.000000 5 C 2.467634 2.811392 2.428720 1.370443 0.000000 6 C 1.444221 2.474913 2.835350 2.439741 1.431883 7 C 2.461102 3.758546 4.244606 3.738934 2.493106 8 C 2.847060 4.276289 5.102614 4.897333 3.782086 9 C 2.445238 3.759212 4.881998 5.089090 4.274975 10 C 1.398915 2.471935 3.719619 4.221179 3.745203 11 H 2.149487 2.694697 4.058344 4.853147 4.614701 12 C 3.758401 4.942095 6.167823 6.489640 5.704778 13 C 4.881665 6.167864 7.318329 7.464256 6.511016 14 C 5.089515 6.490027 7.464392 7.335893 6.201692 15 C 4.278148 5.707578 6.513232 6.203469 4.988418 16 H 4.924070 6.331481 6.965003 6.440652 5.128117 17 H 6.152965 7.561866 8.503866 8.302187 7.113113 18 H 5.849691 7.072941 8.277507 8.499161 7.580793 19 H 4.086036 5.043684 6.363701 6.904160 6.298519 20 C 3.834858 4.982675 5.160232 4.278437 2.908163 21 O 4.660154 5.771407 5.884021 4.928196 3.602259 22 H 4.330973 5.376574 5.431583 4.458506 3.156491 23 H 3.453647 3.897558 3.412833 2.128987 1.086444 24 H 3.908766 3.397437 2.175409 1.086474 2.131142 25 H 3.424071 2.134338 1.086398 2.176399 3.403403 26 H 2.168052 1.087389 2.138951 3.415031 3.898750 6 7 8 9 10 6 C 0.000000 7 C 1.409632 0.000000 8 C 2.457778 1.409895 0.000000 9 C 2.844064 2.460082 1.445356 0.000000 10 C 2.453100 2.814946 2.455407 1.398760 0.000000 11 H 3.438589 3.903017 3.440525 2.149269 1.088108 12 C 4.273667 3.758602 2.476470 1.429841 2.470330 13 C 5.100979 4.245517 2.836215 2.436481 3.718033 14 C 4.896681 3.740157 2.439087 2.821372 4.220026 15 C 3.783915 2.496013 1.432159 2.468416 3.746798 16 H 4.138746 2.735739 2.177521 3.452510 4.625857 17 H 5.866847 4.622705 3.423591 3.907767 5.306447 18 H 6.163271 5.331888 3.922487 3.423878 4.601393 19 H 4.896379 4.624213 3.454376 2.168207 2.690353 20 C 2.508179 1.504616 2.523667 3.844572 4.319409 21 O 3.356780 2.407760 3.213143 4.560025 5.112637 22 H 3.002993 2.222896 3.216147 4.478489 4.891938 23 H 2.179918 2.734405 4.137924 4.922659 4.626087 24 H 3.424431 4.621018 5.866873 6.152316 5.307596 25 H 3.921609 5.330965 6.165085 5.850411 4.603287 26 H 3.452919 4.624966 4.900296 4.088441 2.693109 11 12 13 14 15 11 H 0.000000 12 C 2.691738 0.000000 13 C 4.055112 1.368901 0.000000 14 C 4.850708 2.421244 1.424812 0.000000 15 C 4.615415 2.812650 2.429693 1.370029 0.000000 16 H 5.569820 3.897790 3.413919 2.129881 1.085342 17 H 5.918305 3.396878 2.175354 1.086502 2.130124 18 H 4.755107 2.133975 1.086418 2.176908 3.404185 19 H 2.452519 1.087388 2.138856 3.414925 3.900016 20 C 5.407420 4.999742 5.185713 4.309385 2.939592 21 O 6.186140 5.611082 5.649260 4.642277 3.332169 22 H 5.957940 5.615984 5.781895 4.882760 3.559855 23 H 5.570726 6.330777 6.964939 6.440780 5.129394 24 H 5.920944 7.561367 8.503546 8.301849 7.114317 25 H 4.758969 7.073238 8.277714 8.499406 7.583075 26 H 2.457178 5.045011 6.364822 6.905540 6.302300 16 17 18 19 20 16 H 0.000000 17 H 2.450845 0.000000 18 H 4.297998 2.495178 0.000000 19 H 4.985147 4.303279 2.471267 0.000000 20 C 2.575744 4.939370 6.241855 5.960180 0.000000 21 O 2.738511 5.119586 6.660505 6.600293 1.212517 22 H 3.121644 5.449631 6.816919 6.560340 1.113913 23 H 5.036664 7.247024 8.050493 7.040331 2.540155 24 H 7.246295 9.234466 9.549406 7.990238 4.904738 25 H 8.050492 9.549778 9.201358 7.160704 6.215141 26 H 7.041862 7.991592 7.161415 4.909477 5.946647 21 22 23 24 25 21 O 0.000000 22 H 2.016979 0.000000 23 H 3.066168 2.646211 0.000000 24 H 5.445425 4.969642 2.449464 0.000000 25 H 6.910372 6.445241 4.296595 2.494959 0.000000 26 H 6.735131 6.360439 4.984883 4.303477 2.471256 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9617225 0.4458432 0.3083566 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.8325590960 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000285 0.000669 0.000427 Rot= 1.000000 -0.000031 0.000007 -0.000157 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.837083863 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052611 -0.000006073 0.000059472 2 6 0.000005209 0.000004396 0.000004429 3 6 -0.000034686 0.000022645 0.000007983 4 6 0.000006481 -0.000025414 -0.000003617 5 6 -0.000004955 0.000023980 -0.000020789 6 6 0.000152646 -0.002721897 0.000084408 7 6 -0.000805030 0.003534447 -0.001343165 8 6 -0.000054167 -0.000005376 -0.000109180 9 6 0.000054335 -0.000015449 0.000009830 10 6 0.000053078 0.000005963 -0.000011400 11 1 -0.000006342 -0.000000438 0.000000854 12 6 -0.000056588 0.000010060 -0.000056054 13 6 -0.000000052 0.000000671 0.000069779 14 6 -0.000012281 -0.000000859 -0.000031477 15 6 0.000081781 0.000009807 0.000065267 16 1 -0.000013029 0.000000653 -0.000013741 17 1 -0.000019945 -0.000003707 0.000002087 18 1 0.000009256 0.000002186 -0.000040781 19 1 0.000015457 -0.000008377 0.000015788 20 6 0.002269399 0.000047390 0.004008886 21 8 -0.001598363 -0.000904878 -0.002754248 22 1 -0.000011731 0.000020597 0.000001633 23 1 -0.000004102 0.000018047 0.000046105 24 1 -0.000006017 -0.000003515 0.000013865 25 1 0.000031293 0.000001707 0.000001301 26 1 0.000000962 -0.000006567 -0.000007235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004008886 RMS 0.000836880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003594510 RMS 0.000400704 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 44 out of 61 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= -7.13D-06 DEPred=-6.47D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 1.6864D+00 6.9552D-02 Trust test= 1.10D+00 RLast= 2.32D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00848 0.01353 0.01466 0.01642 0.01735 Eigenvalues --- 0.01833 0.01899 0.01987 0.02059 0.02078 Eigenvalues --- 0.02150 0.02153 0.02176 0.02205 0.02233 Eigenvalues --- 0.02381 0.02442 0.02477 0.02551 0.02610 Eigenvalues --- 0.02787 0.04766 0.12972 0.13691 0.14323 Eigenvalues --- 0.14670 0.15201 0.15603 0.15770 0.15835 Eigenvalues --- 0.15988 0.16015 0.18501 0.20655 0.20694 Eigenvalues --- 0.21283 0.21956 0.22064 0.22719 0.23739 Eigenvalues --- 0.24297 0.24469 0.24977 0.29243 0.31258 Eigenvalues --- 0.32767 0.33474 0.35012 0.35137 0.35143 Eigenvalues --- 0.35189 0.35201 0.35245 0.35282 0.35605 Eigenvalues --- 0.36009 0.36572 0.37743 0.39210 0.39406 Eigenvalues --- 0.40614 0.41606 0.43541 0.45782 0.46978 Eigenvalues --- 0.48119 0.49173 0.49737 0.50091 0.51885 Eigenvalues --- 0.846111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.09311559D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10724 -0.10724 Iteration 1 RMS(Cart)= 0.00087708 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70148 0.00000 0.00001 -0.00000 0.00001 2.70150 R2 2.72918 0.00006 0.00001 0.00012 0.00013 2.72931 R3 2.64357 -0.00001 0.00000 -0.00002 -0.00001 2.64355 R4 2.58762 -0.00001 -0.00003 0.00002 -0.00001 2.58761 R5 2.05487 -0.00000 -0.00000 -0.00001 -0.00001 2.05485 R6 2.69203 -0.00001 0.00002 -0.00002 0.00001 2.69203 R7 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05300 R8 2.58976 0.00001 0.00000 0.00003 0.00003 2.58979 R9 2.05314 0.00000 -0.00000 0.00001 0.00000 2.05314 R10 2.70587 0.00002 -0.00001 0.00000 -0.00001 2.70586 R11 2.05308 -0.00003 -0.00000 -0.00003 -0.00003 2.05305 R12 2.66382 0.00003 0.00001 -0.00007 -0.00006 2.66375 R13 2.66431 0.00001 0.00005 0.00007 0.00012 2.66444 R14 2.84331 -0.00007 -0.00010 -0.00014 -0.00024 2.84308 R15 2.73133 -0.00004 -0.00005 -0.00002 -0.00007 2.73126 R16 2.70639 -0.00004 -0.00002 -0.00007 -0.00009 2.70630 R17 2.64327 0.00001 0.00002 0.00002 0.00004 2.64331 R18 2.70201 0.00004 -0.00001 0.00008 0.00007 2.70208 R19 2.05623 0.00001 -0.00000 0.00002 0.00002 2.05625 R20 2.58685 -0.00002 0.00000 -0.00002 -0.00002 2.58683 R21 2.05487 -0.00000 -0.00000 -0.00001 -0.00001 2.05485 R22 2.69250 0.00000 -0.00001 -0.00000 -0.00001 2.69249 R23 2.05303 0.00001 0.00000 0.00003 0.00003 2.05307 R24 2.58898 0.00003 0.00001 0.00008 0.00009 2.58907 R25 2.05319 -0.00000 0.00000 -0.00000 -0.00000 2.05319 R26 2.05100 -0.00000 -0.00001 -0.00002 -0.00002 2.05098 R27 2.29132 -0.00002 0.00005 -0.00006 -0.00001 2.29131 R28 2.10499 -0.00002 -0.00005 0.00002 -0.00004 2.10495 A1 2.07525 0.00002 0.00004 0.00003 0.00007 2.07532 A2 2.12646 -0.00000 -0.00005 0.00007 0.00003 2.12648 A3 2.08148 -0.00002 0.00000 -0.00010 -0.00010 2.08138 A4 2.11273 -0.00000 -0.00000 -0.00003 -0.00004 2.11269 A5 2.06489 -0.00001 -0.00004 -0.00001 -0.00005 2.06484 A6 2.10556 0.00001 0.00005 0.00004 0.00008 2.10565 A7 2.09717 -0.00001 -0.00003 0.00000 -0.00003 2.09714 A8 2.09926 0.00004 0.00008 0.00018 0.00025 2.09951 A9 2.08674 -0.00003 -0.00004 -0.00018 -0.00022 2.08652 A10 2.10594 0.00002 0.00003 0.00006 0.00009 2.10603 A11 2.08504 -0.00003 -0.00004 -0.00011 -0.00016 2.08489 A12 2.09218 0.00000 0.00001 0.00005 0.00006 2.09224 A13 2.11262 0.00000 0.00000 -0.00004 -0.00003 2.11259 A14 2.08867 -0.00004 -0.00003 -0.00012 -0.00015 2.08852 A15 2.08172 0.00004 0.00002 0.00016 0.00018 2.08190 A16 2.06263 -0.00004 -0.00004 -0.00002 -0.00006 2.06257 A17 2.07981 -0.00004 -0.00003 -0.00009 -0.00012 2.07969 A18 2.14074 0.00008 0.00008 0.00011 0.00019 2.14093 A19 2.11732 0.00006 0.00004 0.00020 0.00023 2.11755 A20 2.07250 0.00013 0.00027 0.00028 0.00055 2.07305 A21 2.09327 -0.00018 -0.00029 -0.00047 -0.00076 2.09251 A22 2.07673 -0.00002 0.00000 -0.00015 -0.00015 2.07658 A23 2.14432 -0.00001 -0.00004 0.00006 0.00003 2.14435 A24 2.06205 0.00003 0.00004 0.00009 0.00012 2.06217 A25 2.08350 -0.00000 -0.00002 -0.00002 -0.00003 2.08347 A26 2.07571 -0.00000 0.00001 -0.00001 -0.00000 2.07571 A27 2.12397 0.00001 0.00001 0.00003 0.00004 2.12400 A28 2.12685 0.00004 0.00003 0.00014 0.00017 2.12702 A29 2.07823 -0.00002 -0.00001 -0.00006 -0.00007 2.07816 A30 2.07810 -0.00002 -0.00002 -0.00008 -0.00010 2.07800 A31 2.11242 -0.00002 -0.00003 -0.00006 -0.00008 2.11234 A32 2.06474 -0.00001 -0.00001 -0.00006 -0.00007 2.06468 A33 2.10602 0.00003 0.00003 0.00011 0.00015 2.10617 A34 2.09677 0.00001 0.00002 0.00003 0.00005 2.09682 A35 2.09924 0.00004 0.00004 0.00019 0.00023 2.09947 A36 2.08717 -0.00005 -0.00006 -0.00022 -0.00028 2.08689 A37 2.10755 0.00000 0.00000 0.00003 0.00003 2.10758 A38 2.08455 -0.00002 -0.00001 -0.00012 -0.00013 2.08442 A39 2.09107 0.00002 0.00001 0.00009 0.00010 2.09117 A40 2.11184 -0.00002 -0.00003 -0.00009 -0.00012 2.11172 A41 2.07893 0.00003 0.00002 0.00018 0.00021 2.07913 A42 2.09226 -0.00001 0.00001 -0.00010 -0.00009 2.09217 A43 2.17179 0.00005 -0.00003 0.00020 0.00017 2.17197 A44 2.01371 0.00002 0.00003 -0.00020 -0.00017 2.01355 A45 2.09720 0.00002 0.00003 -0.00002 0.00001 2.09721 D1 -0.00238 -0.00002 -0.00003 0.00009 0.00006 -0.00231 D2 3.13646 0.00001 0.00003 0.00009 0.00012 3.13659 D3 -3.14123 -0.00008 -0.00021 0.00035 0.00014 -3.14109 D4 -0.00239 -0.00005 -0.00016 0.00036 0.00020 -0.00219 D5 -0.00337 0.00003 0.00001 -0.00025 -0.00024 -0.00361 D6 3.13581 0.00010 0.00013 0.00002 0.00015 3.13596 D7 3.13555 0.00009 0.00019 -0.00050 -0.00031 3.13525 D8 -0.00846 0.00015 0.00031 -0.00024 0.00008 -0.00838 D9 3.12860 0.00017 0.00018 -0.00043 -0.00024 3.12836 D10 -0.00961 0.00003 0.00011 -0.00028 -0.00016 -0.00977 D11 -0.01024 0.00011 -0.00000 -0.00017 -0.00017 -0.01041 D12 3.13474 -0.00003 -0.00007 -0.00002 -0.00009 3.13465 D13 0.00516 -0.00001 0.00005 -0.00015 -0.00010 0.00506 D14 3.14074 0.00001 -0.00006 0.00012 0.00006 3.14081 D15 -3.13362 -0.00004 -0.00001 -0.00015 -0.00016 -3.13378 D16 0.00197 -0.00002 -0.00012 0.00012 -0.00000 0.00197 D17 -0.00204 0.00003 -0.00006 0.00038 0.00032 -0.00172 D18 3.13217 0.00001 0.00005 -0.00013 -0.00008 3.13209 D19 -3.13767 0.00001 0.00005 0.00011 0.00016 -3.13751 D20 -0.00346 -0.00001 0.00016 -0.00040 -0.00024 -0.00370 D21 -0.00389 -0.00001 0.00004 -0.00054 -0.00051 -0.00440 D22 3.11755 -0.00004 0.00001 -0.00069 -0.00068 3.11688 D23 -3.13807 0.00001 -0.00007 -0.00003 -0.00011 -3.13818 D24 -0.01663 -0.00002 -0.00010 -0.00018 -0.00028 -0.01690 D25 0.00649 -0.00002 -0.00002 0.00048 0.00046 0.00696 D26 -3.13259 -0.00008 -0.00014 0.00020 0.00006 -3.13253 D27 -3.11503 0.00001 0.00001 0.00062 0.00063 -3.11440 D28 0.02907 -0.00005 -0.00012 0.00035 0.00023 0.02930 D29 0.03479 -0.00042 -0.00062 0.00062 0.00000 0.03479 D30 -3.12157 0.00052 0.00005 0.00154 0.00159 -3.11998 D31 -3.10933 -0.00036 -0.00049 0.00090 0.00041 -3.10892 D32 0.01749 0.00059 0.00018 0.00181 0.00200 0.01949 D33 -0.04173 0.00042 0.00061 -0.00060 0.00001 -0.04172 D34 3.11401 0.00037 0.00041 -0.00054 -0.00013 3.11388 D35 3.11481 -0.00054 -0.00009 -0.00153 -0.00161 3.11320 D36 -0.01264 -0.00059 -0.00028 -0.00147 -0.00175 -0.01438 D37 -1.78024 -0.00359 0.00000 0.00000 0.00000 -1.78024 D38 1.32818 -0.00047 0.00095 -0.00043 0.00052 1.32869 D39 1.34679 -0.00266 0.00067 0.00090 0.00158 1.34837 D40 -1.82798 0.00046 0.00162 0.00047 0.00210 -1.82589 D41 0.02250 -0.00015 -0.00028 0.00018 -0.00010 0.02240 D42 -3.12161 -0.00009 -0.00020 0.00004 -0.00016 -3.12177 D43 -3.13256 -0.00010 -0.00010 0.00013 0.00003 -3.13254 D44 0.00651 -0.00004 -0.00002 -0.00002 -0.00003 0.00648 D45 3.12203 0.00008 0.00022 -0.00006 0.00016 3.12218 D46 -0.03868 0.00005 0.00018 -0.00016 0.00002 -0.03866 D47 -0.00554 0.00003 0.00003 -0.00001 0.00003 -0.00551 D48 3.11694 -0.00000 -0.00001 -0.00010 -0.00011 3.11683 D49 0.00320 -0.00012 -0.00001 0.00019 0.00018 0.00338 D50 3.14140 0.00003 0.00006 0.00004 0.00010 3.14150 D51 -3.13581 -0.00017 -0.00010 0.00034 0.00024 -3.13557 D52 0.00240 -0.00003 -0.00003 0.00019 0.00016 0.00256 D53 -0.00216 0.00003 0.00000 0.00003 0.00004 -0.00212 D54 3.14135 -0.00001 -0.00005 -0.00007 -0.00011 3.14124 D55 3.13686 0.00008 0.00009 -0.00011 -0.00003 3.13683 D56 -0.00282 0.00005 0.00004 -0.00021 -0.00017 -0.00299 D57 -0.00337 0.00001 0.00000 -0.00003 -0.00003 -0.00340 D58 -3.14071 -0.00001 0.00001 0.00000 0.00001 -3.14070 D59 3.13626 0.00004 0.00005 0.00007 0.00012 3.13638 D60 -0.00108 0.00002 0.00006 0.00010 0.00016 -0.00092 D61 0.00449 -0.00002 0.00001 0.00001 0.00002 0.00451 D62 -3.13120 -0.00001 0.00011 -0.00009 0.00002 -3.13118 D63 -3.14132 -0.00000 0.00000 -0.00002 -0.00002 -3.14134 D64 0.00617 0.00001 0.00010 -0.00012 -0.00002 0.00615 D65 0.00009 0.00000 -0.00003 0.00001 -0.00002 0.00008 D66 -3.12224 0.00003 0.00002 0.00010 0.00011 -3.12212 D67 3.13577 -0.00001 -0.00013 0.00011 -0.00002 3.13575 D68 0.01344 0.00002 -0.00008 0.00020 0.00011 0.01355 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004257 0.001800 NO RMS Displacement 0.000877 0.001200 YES Predicted change in Energy=-2.930320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035801 0.039298 0.007471 2 6 0 0.004969 0.103168 1.435031 3 6 0 1.196218 0.193307 2.104209 4 6 0 2.422598 0.231214 1.380375 5 6 0 2.428033 0.176271 0.011029 6 6 0 1.206292 0.074165 -0.728703 7 6 0 1.172620 0.004590 -2.136180 8 6 0 -0.048677 -0.056231 -2.838121 9 6 0 -1.284755 -0.099269 -2.090321 10 6 0 -1.243260 -0.052427 -0.692940 11 1 0 -2.176908 -0.085069 -0.135053 12 6 0 -2.521503 -0.185712 -2.802735 13 6 0 -2.546466 -0.225168 -4.170830 14 6 0 -1.329545 -0.176043 -4.910260 15 6 0 -0.122179 -0.094380 -4.267835 16 1 0 0.794949 -0.039492 -4.845594 17 1 0 -1.363343 -0.198287 -5.996008 18 1 0 -3.493105 -0.290043 -4.699989 19 1 0 -3.445202 -0.217795 -2.229892 20 6 0 2.472828 0.013172 -2.893067 21 8 0 2.927105 0.981053 -3.464923 22 1 0 3.040393 -0.945152 -2.877537 23 1 0 3.371237 0.229623 -0.525479 24 1 0 3.360693 0.311795 1.922513 25 1 0 1.212858 0.241860 3.189396 26 1 0 -0.936163 0.080968 1.979255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429570 0.000000 3 C 2.436780 1.369306 0.000000 4 C 2.822308 2.421634 1.424563 0.000000 5 C 2.467642 2.811471 2.428798 1.370458 0.000000 6 C 1.444287 2.475028 2.835434 2.439728 1.431880 7 C 2.461042 3.758548 4.244652 3.738979 2.493200 8 C 2.847224 4.276460 5.102808 4.897502 3.782302 9 C 2.445366 3.759319 4.882100 5.089146 4.275089 10 C 1.398908 2.471951 3.719607 4.221089 3.745166 11 H 2.149446 2.694658 4.058296 4.853041 4.614664 12 C 3.758537 4.942183 6.167917 6.489712 5.704929 13 C 4.881760 6.167925 7.318396 7.464299 6.511125 14 C 5.089620 6.490117 7.464494 7.335975 6.201823 15 C 4.278268 5.707703 6.513361 6.203562 4.988538 16 H 4.924286 6.331720 6.965269 6.440901 5.128382 17 H 6.153095 7.561978 8.504012 8.302340 7.113321 18 H 5.849922 7.073161 8.277710 8.499298 7.580964 19 H 4.086062 5.043646 6.363664 6.904109 6.298564 20 C 3.834974 4.983058 5.160905 4.279295 2.909017 21 O 4.660820 5.772271 5.884874 4.928864 3.602637 22 H 4.330749 5.376897 5.432758 4.460417 3.158542 23 H 3.453718 3.897609 3.412812 2.128896 1.086426 24 H 3.908685 3.397360 2.175318 1.086476 2.131195 25 H 3.424153 2.134485 1.086400 2.176267 3.403376 26 H 2.168022 1.087382 2.138990 3.415041 3.898822 6 7 8 9 10 6 C 0.000000 7 C 1.409598 0.000000 8 C 2.457965 1.409959 0.000000 9 C 2.844186 2.459996 1.445318 0.000000 10 C 2.453081 2.814724 2.455370 1.398782 0.000000 11 H 3.438578 3.902805 3.440461 2.149235 1.088118 12 C 4.273828 3.758598 2.476467 1.429879 2.470406 13 C 5.101082 4.245491 2.836125 2.436449 3.718052 14 C 4.896784 3.740184 2.439004 2.821340 4.220014 15 C 3.784006 2.496047 1.432111 2.468436 3.746793 16 H 4.138950 2.735964 2.177598 3.452574 4.625905 17 H 5.867006 4.622828 3.423563 3.907733 5.306433 18 H 6.163448 5.331877 3.922411 3.423970 4.601598 19 H 4.896449 4.624124 3.454335 2.168193 2.690376 20 C 2.508447 1.504491 2.523058 3.844018 4.319047 21 O 3.357163 2.407749 3.213116 4.560306 5.113112 22 H 3.003402 2.222655 3.214668 4.476844 4.890716 23 H 2.180012 2.734760 4.138337 4.922922 4.626140 24 H 3.424450 4.621151 5.867102 6.152398 5.307507 25 H 3.921691 5.331011 6.165329 5.850628 4.603439 26 H 3.452998 4.624890 4.900364 4.088454 2.693089 11 12 13 14 15 11 H 0.000000 12 C 2.691728 0.000000 13 C 4.055083 1.368892 0.000000 14 C 4.850660 2.421265 1.424805 0.000000 15 C 4.615397 2.812760 2.429750 1.370077 0.000000 16 H 5.569848 3.897885 3.413918 2.129859 1.085330 17 H 5.918235 3.396835 2.175265 1.086501 2.130227 18 H 4.755316 2.134120 1.086436 2.176741 3.404142 19 H 2.452456 1.087381 2.138929 3.414985 3.900119 20 C 5.407063 4.999106 5.184863 4.308470 2.938642 21 O 6.186727 5.611343 5.649182 4.641868 3.331570 22 H 5.956609 5.614004 5.779618 4.880559 3.557893 23 H 5.570761 6.331097 6.965244 6.441135 5.129733 24 H 5.920820 7.561463 8.503628 8.301995 7.114477 25 H 4.759134 7.073465 8.277896 8.499582 7.583250 26 H 2.457095 5.044983 6.364774 6.905522 6.302337 16 17 18 19 20 16 H 0.000000 17 H 2.450897 0.000000 18 H 4.297834 2.494788 0.000000 19 H 4.985235 4.303272 2.471617 0.000000 20 C 2.574959 4.938540 6.240934 5.959550 0.000000 21 O 2.737491 5.119100 6.660343 6.600670 1.212510 22 H 3.120175 5.447529 6.814477 6.558311 1.113892 23 H 5.037169 7.247486 8.050824 7.040529 2.541547 24 H 7.246635 9.234700 9.549570 7.990191 4.905842 25 H 8.050768 9.549984 9.201706 7.160831 6.215800 26 H 7.042004 7.991577 7.161557 4.909324 5.946876 21 22 23 24 25 21 O 0.000000 22 H 2.016959 0.000000 23 H 3.066305 2.649854 0.000000 24 H 5.446134 4.972221 2.449394 0.000000 25 H 6.911223 6.446437 4.296399 2.494610 0.000000 26 H 6.736027 6.360373 4.984926 4.303426 2.471562 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9616985 0.4458393 0.3083387 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.8272084428 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000105 0.000224 0.000006 Rot= 1.000000 0.000043 0.000004 0.000062 Ang= 0.01 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) = -652.837084183 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026270 -0.000003159 0.000015634 2 6 0.000002352 -0.000000772 -0.000001341 3 6 -0.000009414 -0.000009955 -0.000000299 4 6 -0.000000514 0.000011373 -0.000007561 5 6 0.000003281 -0.000000646 0.000000565 6 6 0.000109347 -0.002660284 0.000102453 7 6 -0.000851182 0.003457410 -0.001400269 8 6 -0.000018678 0.000008799 -0.000017608 9 6 0.000027259 -0.000004455 0.000006292 10 6 0.000011758 0.000001696 0.000000043 11 1 -0.000002934 0.000000292 -0.000000534 12 6 -0.000024446 -0.000001934 -0.000024886 13 6 -0.000007510 0.000000919 0.000030950 14 6 0.000015140 -0.000000391 -0.000006426 15 6 0.000012774 0.000002733 0.000012579 16 1 -0.000003741 -0.000001165 -0.000004692 17 1 -0.000006458 -0.000001445 0.000001719 18 1 0.000003917 0.000001292 -0.000009633 19 1 0.000005240 -0.000001964 0.000007461 20 6 0.002334353 0.000074758 0.004023120 21 8 -0.001581725 -0.000880369 -0.002745970 22 1 0.000005369 0.000008486 0.000005959 23 1 -0.000001213 -0.000003362 0.000012093 24 1 -0.000000011 -0.000001044 0.000001153 25 1 0.000003900 0.000001759 -0.000000345 26 1 -0.000000596 0.000001427 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023120 RMS 0.000833609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003563506 RMS 0.000396421 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 44 out of 61 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= -3.20D-07 DEPred=-2.93D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.86D-03 DXMaxT set to 1.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00934 0.01351 0.01463 0.01640 0.01737 Eigenvalues --- 0.01835 0.01898 0.01990 0.02057 0.02078 Eigenvalues --- 0.02150 0.02154 0.02177 0.02210 0.02233 Eigenvalues --- 0.02395 0.02462 0.02487 0.02549 0.02616 Eigenvalues --- 0.02788 0.04665 0.12648 0.13403 0.14223 Eigenvalues --- 0.14668 0.15191 0.15466 0.15775 0.15813 Eigenvalues --- 0.15992 0.16020 0.18361 0.19549 0.20697 Eigenvalues --- 0.21287 0.21584 0.21971 0.22726 0.23156 Eigenvalues --- 0.24249 0.24495 0.24810 0.29189 0.31505 Eigenvalues --- 0.32828 0.33527 0.35014 0.35137 0.35142 Eigenvalues --- 0.35183 0.35197 0.35236 0.35281 0.35487 Eigenvalues --- 0.36013 0.36382 0.37726 0.39001 0.39286 Eigenvalues --- 0.40604 0.41636 0.43484 0.45914 0.46390 Eigenvalues --- 0.48043 0.49147 0.49830 0.50135 0.51821 Eigenvalues --- 0.847451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.72984846D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96033 0.03423 0.00544 Iteration 1 RMS(Cart)= 0.00009923 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70150 -0.00001 -0.00000 -0.00000 -0.00001 2.70149 R2 2.72931 0.00003 -0.00001 0.00008 0.00007 2.72938 R3 2.64355 -0.00001 0.00000 -0.00003 -0.00003 2.64352 R4 2.58761 -0.00001 0.00000 -0.00002 -0.00002 2.58759 R5 2.05485 0.00000 0.00000 -0.00000 -0.00000 2.05485 R6 2.69203 0.00000 -0.00000 0.00001 0.00001 2.69204 R7 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R8 2.58979 -0.00000 -0.00000 -0.00001 -0.00001 2.58978 R9 2.05314 0.00000 -0.00000 0.00000 0.00000 2.05314 R10 2.70586 0.00001 0.00000 0.00001 0.00001 2.70587 R11 2.05305 -0.00001 0.00000 -0.00002 -0.00002 2.05303 R12 2.66375 -0.00000 0.00000 -0.00003 -0.00003 2.66372 R13 2.66444 0.00000 -0.00001 0.00005 0.00004 2.66448 R14 2.84308 0.00001 0.00001 -0.00002 -0.00001 2.84307 R15 2.73126 -0.00001 0.00001 -0.00004 -0.00003 2.73122 R16 2.70630 -0.00001 0.00000 -0.00003 -0.00003 2.70627 R17 2.64331 -0.00001 -0.00000 -0.00001 -0.00001 2.64330 R18 2.70208 0.00001 -0.00000 0.00004 0.00004 2.70212 R19 2.05625 0.00000 -0.00000 0.00001 0.00001 2.05625 R20 2.58683 -0.00002 0.00000 -0.00003 -0.00003 2.58680 R21 2.05485 -0.00000 0.00000 -0.00000 -0.00000 2.05485 R22 2.69249 0.00001 0.00000 0.00002 0.00002 2.69251 R23 2.05307 0.00000 -0.00000 0.00001 0.00000 2.05307 R24 2.58907 -0.00000 -0.00000 0.00001 0.00000 2.58907 R25 2.05319 -0.00000 -0.00000 -0.00000 -0.00000 2.05319 R26 2.05098 -0.00000 0.00000 -0.00001 -0.00001 2.05097 R27 2.29131 -0.00000 -0.00000 0.00000 0.00000 2.29131 R28 2.10495 -0.00000 0.00000 -0.00002 -0.00001 2.10494 A1 2.07532 0.00001 -0.00001 0.00004 0.00004 2.07536 A2 2.12648 -0.00000 0.00000 -0.00003 -0.00002 2.12646 A3 2.08138 -0.00000 0.00000 -0.00002 -0.00001 2.08137 A4 2.11269 -0.00000 0.00000 -0.00001 -0.00001 2.11268 A5 2.06484 -0.00000 0.00000 -0.00002 -0.00002 2.06483 A6 2.10565 0.00000 -0.00001 0.00003 0.00003 2.10567 A7 2.09714 0.00000 0.00000 -0.00002 -0.00001 2.09713 A8 2.09951 0.00000 -0.00001 0.00007 0.00006 2.09956 A9 2.08652 -0.00000 0.00001 -0.00005 -0.00004 2.08648 A10 2.10603 0.00001 -0.00001 0.00005 0.00004 2.10607 A11 2.08489 -0.00000 0.00001 -0.00004 -0.00003 2.08485 A12 2.09224 -0.00000 -0.00000 -0.00000 -0.00001 2.09223 A13 2.11259 -0.00000 0.00000 -0.00001 -0.00001 2.11258 A14 2.08852 -0.00001 0.00001 -0.00008 -0.00007 2.08845 A15 2.08190 0.00001 -0.00001 0.00008 0.00007 2.08198 A16 2.06257 -0.00001 0.00000 -0.00005 -0.00004 2.06252 A17 2.07969 -0.00001 0.00001 -0.00003 -0.00003 2.07966 A18 2.14093 0.00002 -0.00001 0.00008 0.00007 2.14100 A19 2.11755 0.00001 -0.00001 0.00004 0.00003 2.11758 A20 2.07305 0.00003 -0.00004 0.00017 0.00013 2.07318 A21 2.09251 -0.00003 0.00004 -0.00021 -0.00016 2.09235 A22 2.07658 -0.00000 0.00001 -0.00003 -0.00002 2.07656 A23 2.14435 -0.00000 0.00000 0.00000 0.00000 2.14435 A24 2.06217 0.00000 -0.00001 0.00003 0.00002 2.06219 A25 2.08347 0.00001 0.00000 0.00001 0.00001 2.08348 A26 2.07571 0.00000 -0.00000 0.00003 0.00003 2.07574 A27 2.12400 -0.00001 -0.00000 -0.00004 -0.00004 2.12396 A28 2.12702 0.00001 -0.00001 0.00003 0.00002 2.12704 A29 2.07816 -0.00000 0.00000 0.00000 0.00000 2.07816 A30 2.07800 -0.00001 0.00001 -0.00003 -0.00002 2.07798 A31 2.11234 -0.00001 0.00000 -0.00005 -0.00004 2.11230 A32 2.06468 -0.00001 0.00000 -0.00005 -0.00005 2.06463 A33 2.10617 0.00001 -0.00001 0.00010 0.00009 2.10626 A34 2.09682 0.00000 -0.00000 0.00001 0.00001 2.09683 A35 2.09947 0.00001 -0.00001 0.00010 0.00009 2.09955 A36 2.08689 -0.00001 0.00001 -0.00011 -0.00010 2.08679 A37 2.10758 0.00000 -0.00000 0.00003 0.00003 2.10761 A38 2.08442 -0.00001 0.00001 -0.00007 -0.00006 2.08436 A39 2.09117 0.00001 -0.00000 0.00004 0.00004 2.09121 A40 2.11172 -0.00001 0.00001 -0.00004 -0.00004 2.11168 A41 2.07913 0.00001 -0.00001 0.00008 0.00008 2.07921 A42 2.09217 -0.00000 0.00000 -0.00004 -0.00004 2.09213 A43 2.17197 0.00004 -0.00001 0.00007 0.00006 2.17203 A44 2.01355 0.00003 0.00000 -0.00002 -0.00002 2.01353 A45 2.09721 0.00002 -0.00000 -0.00005 -0.00005 2.09716 D1 -0.00231 -0.00002 -0.00000 -0.00001 -0.00001 -0.00232 D2 3.13659 0.00000 -0.00001 -0.00003 -0.00004 3.13655 D3 -3.14109 -0.00008 0.00001 -0.00002 -0.00001 -3.14110 D4 -0.00219 -0.00006 0.00000 -0.00005 -0.00005 -0.00224 D5 -0.00361 0.00004 0.00001 0.00003 0.00004 -0.00357 D6 3.13596 0.00009 -0.00001 0.00005 0.00003 3.13599 D7 3.13525 0.00009 0.00000 0.00004 0.00004 3.13529 D8 -0.00838 0.00015 -0.00002 0.00006 0.00004 -0.00834 D9 3.12836 0.00017 0.00000 -0.00002 -0.00002 3.12834 D10 -0.00977 0.00003 0.00000 -0.00000 -0.00000 -0.00977 D11 -0.01041 0.00012 0.00001 -0.00003 -0.00002 -0.01043 D12 3.13465 -0.00003 0.00001 -0.00002 -0.00001 3.13464 D13 0.00506 -0.00000 0.00000 0.00004 0.00004 0.00510 D14 3.14081 0.00001 0.00000 -0.00006 -0.00006 3.14075 D15 -3.13378 -0.00003 0.00001 0.00006 0.00007 -3.13371 D16 0.00197 -0.00002 0.00001 -0.00003 -0.00002 0.00195 D17 -0.00172 0.00002 -0.00001 -0.00009 -0.00010 -0.00182 D18 3.13209 0.00000 0.00000 0.00004 0.00004 3.13213 D19 -3.13751 0.00000 -0.00001 -0.00000 -0.00001 -3.13752 D20 -0.00370 -0.00001 0.00000 0.00013 0.00013 -0.00357 D21 -0.00440 -0.00000 0.00002 0.00012 0.00013 -0.00427 D22 3.11688 -0.00003 0.00003 0.00012 0.00015 3.11703 D23 -3.13818 0.00001 0.00001 -0.00001 -0.00001 -3.13819 D24 -0.01690 -0.00002 0.00002 -0.00001 0.00001 -0.01689 D25 0.00696 -0.00003 -0.00002 -0.00008 -0.00010 0.00685 D26 -3.13253 -0.00008 0.00000 -0.00010 -0.00010 -3.13263 D27 -3.11440 0.00000 -0.00003 -0.00009 -0.00012 -3.11451 D28 0.02930 -0.00006 -0.00000 -0.00011 -0.00011 0.02919 D29 0.03479 -0.00042 0.00003 -0.00002 0.00001 0.03481 D30 -3.11998 0.00051 -0.00007 -0.00000 -0.00007 -3.12005 D31 -3.10892 -0.00036 0.00001 -0.00000 0.00001 -3.10892 D32 0.01949 0.00056 -0.00009 0.00002 -0.00007 0.01941 D33 -0.04172 0.00042 -0.00003 -0.00005 -0.00008 -0.04180 D34 3.11388 0.00037 -0.00002 0.00003 0.00001 3.11389 D35 3.11320 -0.00052 0.00007 -0.00007 -0.00000 3.11320 D36 -0.01438 -0.00057 0.00008 0.00000 0.00009 -0.01430 D37 -1.78024 -0.00356 -0.00000 0.00000 -0.00000 -1.78024 D38 1.32869 -0.00047 -0.00007 -0.00015 -0.00021 1.32848 D39 1.34837 -0.00265 -0.00010 0.00002 -0.00008 1.34829 D40 -1.82589 0.00045 -0.00017 -0.00012 -0.00029 -1.82618 D41 0.02240 -0.00015 0.00002 0.00008 0.00010 0.02250 D42 -3.12177 -0.00009 0.00002 0.00003 0.00005 -3.12172 D43 -3.13254 -0.00010 0.00000 0.00001 0.00001 -3.13252 D44 0.00648 -0.00004 0.00000 -0.00004 -0.00003 0.00645 D45 3.12218 0.00008 -0.00002 -0.00003 -0.00004 3.12214 D46 -0.03866 0.00005 -0.00001 -0.00002 -0.00003 -0.03870 D47 -0.00551 0.00003 -0.00000 0.00005 0.00004 -0.00547 D48 3.11683 -0.00000 0.00000 0.00005 0.00005 3.11689 D49 0.00338 -0.00012 -0.00001 -0.00004 -0.00005 0.00333 D50 3.14150 0.00003 -0.00001 -0.00005 -0.00006 3.14144 D51 -3.13557 -0.00018 -0.00000 0.00000 -0.00000 -3.13557 D52 0.00256 -0.00003 -0.00001 -0.00001 -0.00001 0.00255 D53 -0.00212 0.00002 -0.00000 -0.00001 -0.00001 -0.00213 D54 3.14124 -0.00000 0.00001 -0.00003 -0.00002 3.14122 D55 3.13683 0.00008 -0.00000 -0.00005 -0.00005 3.13678 D56 -0.00299 0.00005 0.00000 -0.00007 -0.00007 -0.00306 D57 -0.00340 0.00001 0.00000 0.00004 0.00004 -0.00336 D58 -3.14070 -0.00001 -0.00000 0.00004 0.00004 -3.14066 D59 3.13638 0.00003 -0.00001 0.00006 0.00005 3.13644 D60 -0.00092 0.00002 -0.00001 0.00006 0.00005 -0.00087 D61 0.00451 -0.00002 -0.00000 -0.00003 -0.00003 0.00449 D62 -3.13118 -0.00001 -0.00001 -0.00003 -0.00004 -3.13122 D63 -3.14134 -0.00000 0.00000 -0.00003 -0.00003 -3.14137 D64 0.00615 0.00001 -0.00000 -0.00003 -0.00004 0.00611 D65 0.00008 0.00000 0.00000 -0.00002 -0.00001 0.00006 D66 -3.12212 0.00003 -0.00001 -0.00002 -0.00003 -3.12215 D67 3.13575 -0.00001 0.00001 -0.00001 -0.00000 3.13575 D68 0.01355 0.00002 -0.00000 -0.00001 -0.00001 0.01354 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.763181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4296 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4443 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3989 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3693 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4246 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3705 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4319 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4096 -DE/DX = 0.0 ! ! R13 R(7,8) 1.41 -DE/DX = 0.0 ! ! R14 R(7,20) 1.5045 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4453 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4321 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3988 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4299 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3689 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4248 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3701 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0853 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2125 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1139 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9072 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.8384 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2541 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0485 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.3067 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1574 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.2928 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5489 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6668 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4553 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8764 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0423 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.6633 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.2842 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.1764 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.1575 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.666 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.3266 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.777 -DE/DX = 0.0 ! ! A21 A(8,7,20) 119.8921 -DE/DX = 0.0 ! ! A22 A(7,8,9) 118.9794 -DE/DX = 0.0 ! ! A23 A(7,8,15) 122.862 -DE/DX = 0.0 ! ! A24 A(9,8,15) 118.1539 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.374 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.9294 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.6964 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.8693 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0697 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0607 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0281 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2972 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6746 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.139 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.2907 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5699 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7555 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4284 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.8153 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9927 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.1257 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.8724 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.4446 -DE/DX = 0.0 ! ! A44 A(7,20,22) 115.3677 -DE/DX = 0.0 ! ! A45 A(21,20,22) 120.1613 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1326 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.7131 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.9713 -DE/DX = -0.0001 ! ! D4 D(10,1,2,26) -0.1256 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) -0.2066 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.6771 -DE/DX = 0.0001 ! ! D7 D(10,1,6,5) 179.6364 -DE/DX = 0.0001 ! ! D8 D(10,1,6,7) -0.48 -DE/DX = 0.0001 ! ! D9 D(2,1,10,9) 179.2416 -DE/DX = 0.0002 ! ! D10 D(2,1,10,11) -0.5597 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.5965 -DE/DX = 0.0001 ! ! D12 D(6,1,10,11) 179.6022 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.2899 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.955 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.5522 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.1129 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0986 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.4556 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.7662 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.212 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2521 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.584 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.8044 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.9683 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.3985 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.4808 -DE/DX = -0.0001 ! ! D27 D(23,5,6,1) -178.4419 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.6788 -DE/DX = -0.0001 ! ! D29 D(1,6,7,8) 1.9936 -DE/DX = -0.0004 ! ! D30 D(1,6,7,20) -178.7617 -DE/DX = 0.0005 ! ! D31 D(5,6,7,8) -178.1283 -DE/DX = -0.0004 ! ! D32 D(5,6,7,20) 1.1165 -DE/DX = 0.0006 ! ! D33 D(6,7,8,9) -2.3904 -DE/DX = 0.0004 ! ! D34 D(6,7,8,15) 178.4123 -DE/DX = 0.0004 ! ! D35 D(20,7,8,9) 178.3732 -DE/DX = -0.0005 ! ! D36 D(20,7,8,15) -0.8241 -DE/DX = -0.0006 ! ! D37 D(6,7,20,21) -102.0001 -DE/DX = -0.0036 ! ! D38 D(6,7,20,22) 76.1286 -DE/DX = -0.0005 ! ! D39 D(8,7,20,21) 77.2558 -DE/DX = -0.0027 ! ! D40 D(8,7,20,22) -104.6156 -DE/DX = 0.0004 ! ! D41 D(7,8,9,10) 1.2836 -DE/DX = -0.0001 ! ! D42 D(7,8,9,12) -178.8641 -DE/DX = -0.0001 ! ! D43 D(15,8,9,10) -179.4811 -DE/DX = -0.0001 ! ! D44 D(15,8,9,12) 0.3712 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 178.8879 -DE/DX = 0.0001 ! ! D46 D(7,8,15,16) -2.2151 -DE/DX = 0.0001 ! ! D47 D(9,8,15,14) -0.3157 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.5813 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.1934 -DE/DX = -0.0001 ! ! D50 D(8,9,10,11) 179.9947 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.6547 -DE/DX = -0.0002 ! ! D52 D(12,9,10,11) 0.1467 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.1217 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.9798 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.7271 -DE/DX = 0.0001 ! ! D56 D(10,9,12,19) -0.1714 -DE/DX = 0.0001 ! ! D57 D(9,12,13,14) -0.1947 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9487 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.7014 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.0526 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.2586 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.4036 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9856 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.3522 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.0044 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.8844 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.6652 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.7764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00871779 RMS(Int)= 0.00576531 Iteration 2 RMS(Cart)= 0.00018030 RMS(Int)= 0.00576212 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00576212 Iteration 1 RMS(Cart)= 0.00371318 RMS(Int)= 0.00246154 Iteration 2 RMS(Cart)= 0.00158562 RMS(Int)= 0.00274619 Iteration 3 RMS(Cart)= 0.00067756 RMS(Int)= 0.00301331 Iteration 4 RMS(Cart)= 0.00028963 RMS(Int)= 0.00314693 Iteration 5 RMS(Cart)= 0.00012383 RMS(Int)= 0.00320708 Iteration 6 RMS(Cart)= 0.00005295 RMS(Int)= 0.00323331 Iteration 7 RMS(Cart)= 0.00002264 RMS(Int)= 0.00324462 Iteration 8 RMS(Cart)= 0.00000968 RMS(Int)= 0.00324947 Iteration 9 RMS(Cart)= 0.00000414 RMS(Int)= 0.00325155 Iteration 10 RMS(Cart)= 0.00000177 RMS(Int)= 0.00325243 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00325281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035672 0.035047 0.004786 2 6 0 0.006297 0.105463 1.432000 3 6 0 1.198071 0.199169 2.099713 4 6 0 2.423776 0.234485 1.374603 5 6 0 2.428105 0.172713 0.005545 6 6 0 1.205811 0.066186 -0.732666 7 6 0 1.171247 -0.013163 -2.139625 8 6 0 -0.051210 -0.065280 -2.840374 9 6 0 -1.286718 -0.104709 -2.091463 10 6 0 -1.243837 -0.057552 -0.694176 11 1 0 -2.177089 -0.086581 -0.135419 12 6 0 -2.524493 -0.185808 -2.802755 13 6 0 -2.550925 -0.222697 -4.170876 14 6 0 -1.334569 -0.176092 -4.911432 15 6 0 -0.126260 -0.100056 -4.270079 16 1 0 0.790498 -0.047934 -4.848674 17 1 0 -1.369580 -0.196168 -5.997182 18 1 0 -3.498260 -0.283180 -4.699313 19 1 0 -3.447714 -0.215131 -2.228996 20 6 0 2.469964 0.011218 -2.898727 21 8 0 2.957090 1.007899 -3.388778 22 1 0 3.044865 -0.942782 -2.887646 23 1 0 3.370914 0.223153 -0.531920 24 1 0 3.362299 0.318022 1.915555 25 1 0 1.215682 0.253042 3.184635 26 1 0 -0.934405 0.086153 1.977078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429567 0.000000 3 C 2.436756 1.369287 0.000000 4 C 2.822244 2.421600 1.424565 0.000000 5 C 2.467620 2.811486 2.428832 1.370458 0.000000 6 C 1.444328 2.475107 2.835510 2.439743 1.431889 7 C 2.461194 3.758682 4.244737 3.738978 2.493190 8 C 2.846970 4.276171 5.102460 4.897085 3.781917 9 C 2.445180 3.759102 4.881851 5.088853 4.274846 10 C 1.398851 2.471848 3.719494 4.220962 3.745102 11 H 2.149446 2.694598 4.058223 4.852959 4.614641 12 C 3.758363 4.941952 6.167648 6.489402 5.704675 13 C 4.881503 6.167600 7.318007 7.463846 6.510727 14 C 5.089293 6.489709 7.463996 7.335391 6.201293 15 C 4.277958 5.707321 6.512883 6.202986 4.988000 16 H 4.923973 6.331301 6.964715 6.440228 5.127756 17 H 6.152754 7.561532 8.503460 8.301700 7.112750 18 H 5.849729 7.072903 8.277375 8.498879 7.580589 19 H 4.085879 5.043398 6.363386 6.903802 6.298321 20 C 3.835253 4.983346 5.161148 4.279408 2.909060 21 O 4.628103 5.723764 5.819942 4.855141 3.535363 22 H 4.337282 5.384334 5.439527 4.465252 3.161531 23 H 3.453732 3.897625 3.412817 2.128857 1.086417 24 H 3.908621 3.397316 2.175298 1.086477 2.131190 25 H 3.424156 2.134507 1.086401 2.176247 3.403385 26 H 2.168010 1.087383 2.138986 3.415019 3.898833 6 7 8 9 10 6 C 0.000000 7 C 1.409619 0.000000 8 C 2.457604 1.410023 0.000000 9 C 2.843982 2.460141 1.445304 0.000000 10 C 2.453073 2.814948 2.455318 1.398740 0.000000 11 H 3.438612 3.903023 3.440436 2.149232 1.088123 12 C 4.273633 3.758730 2.476505 1.429896 2.470351 13 C 5.100765 4.245521 2.836122 2.436411 3.717956 14 C 4.896357 3.740130 2.438969 2.821278 4.219898 15 C 3.783562 2.495978 1.432096 2.468411 3.746715 16 H 4.138481 2.735895 2.177623 3.452573 4.625848 17 H 5.866566 4.622774 3.423547 3.907669 5.306308 18 H 6.163167 5.331905 3.922409 3.423982 4.601571 19 H 4.896268 4.624239 3.454342 2.168182 2.690275 20 C 2.508571 1.504492 2.523009 3.844187 4.319387 21 O 3.317941 2.406695 3.240729 4.575022 5.103318 22 H 3.007337 2.221299 3.218372 4.483177 4.897745 23 H 2.180048 2.734793 4.138004 4.922723 4.626127 24 H 3.424462 4.621134 5.866670 6.152093 5.307376 25 H 3.921767 5.331096 6.164987 5.850401 4.603354 26 H 3.453061 4.625027 4.900082 4.088224 2.692953 11 12 13 14 15 11 H 0.000000 12 C 2.691694 0.000000 13 C 4.055021 1.368873 0.000000 14 C 4.850583 2.421267 1.424822 0.000000 15 C 4.615355 2.812813 2.429791 1.370082 0.000000 16 H 5.569815 3.897944 3.413951 2.129853 1.085327 17 H 5.918137 3.396807 2.175241 1.086500 2.130251 18 H 4.755341 2.134159 1.086439 2.176700 3.404139 19 H 2.452362 1.087380 2.138968 3.415021 3.900170 20 C 5.407453 4.999264 5.184824 4.308194 2.938259 21 O 6.175923 5.640578 5.697742 4.705172 3.392831 22 H 5.964615 5.621207 5.786022 4.884973 3.560525 23 H 5.570771 6.330858 6.964837 6.440581 5.129183 24 H 5.920728 7.561125 8.503131 8.301353 7.113853 25 H 4.759096 7.073212 8.277511 8.499072 7.582759 26 H 2.456978 5.044714 6.364421 6.905104 6.301963 16 17 18 19 20 16 H 0.000000 17 H 2.450915 0.000000 18 H 4.297802 2.494657 0.000000 19 H 4.985290 4.303281 2.471770 0.000000 20 C 2.574179 4.938171 6.240872 5.959756 0.000000 21 O 2.817836 5.193614 6.712372 6.622870 1.212771 22 H 3.119062 5.451052 6.821268 6.566344 1.113889 23 H 5.036506 7.246875 8.050409 7.040302 2.541339 24 H 7.245887 9.233985 9.549094 7.989858 4.905885 25 H 8.050181 9.549404 9.201381 7.160576 6.216027 26 H 7.041602 7.991114 7.161281 4.909028 5.947169 21 22 23 24 25 21 O 0.000000 22 H 2.015935 0.000000 23 H 2.991440 2.648614 0.000000 24 H 5.364334 4.976056 2.449329 0.000000 25 H 6.841934 6.453564 4.296359 2.494544 0.000000 26 H 6.692215 6.368581 4.984938 4.303395 2.471622 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9624485 0.4458560 0.3086491 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9011377571 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002279 -0.005520 0.004630 Rot= 0.999999 -0.000648 0.000672 -0.000552 Ang= -0.12 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) = -652.836152648 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162482 -0.000109167 -0.000196993 2 6 0.000079244 -0.000018879 0.000020918 3 6 -0.000008556 0.000019680 0.000000197 4 6 -0.000057062 -0.000010250 -0.000042715 5 6 0.000299860 -0.000163833 0.000102577 6 6 0.000912126 -0.002772979 -0.000003665 7 6 -0.003672166 0.004892351 -0.004310512 8 6 -0.000089495 -0.000955887 0.000803003 9 6 -0.000095710 0.000037428 -0.000098626 10 6 -0.000034642 0.000158823 0.000003622 11 1 0.000006480 -0.000041755 -0.000001001 12 6 0.000015362 0.000009798 0.000020449 13 6 0.000003293 0.000009239 0.000019523 14 6 0.000098429 0.000019056 -0.000173269 15 6 -0.000162821 -0.000132042 0.000367811 16 1 0.000281332 -0.000000910 -0.000144828 17 1 -0.000015568 0.000015075 -0.000006782 18 1 0.000018432 -0.000002309 -0.000015680 19 1 -0.000010151 -0.000006495 -0.000010424 20 6 0.007431401 0.001600416 0.012042848 21 8 -0.003222587 -0.001585804 -0.005189673 22 1 -0.001443820 -0.001010638 -0.003296989 23 1 -0.000153973 0.000047641 0.000139359 24 1 -0.000001315 0.000034704 -0.000010750 25 1 -0.000011860 -0.000007161 0.000005543 26 1 -0.000003749 -0.000026103 -0.000023943 ------------------------------------------------------------------- Cartesian Forces: Max 0.012042848 RMS 0.002036054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006618282 RMS 0.000864955 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00936 0.01350 0.01463 0.01640 0.01737 Eigenvalues --- 0.01836 0.01899 0.01990 0.02057 0.02078 Eigenvalues --- 0.02151 0.02154 0.02177 0.02210 0.02233 Eigenvalues --- 0.02395 0.02462 0.02487 0.02549 0.02615 Eigenvalues --- 0.02788 0.04691 0.12647 0.13403 0.14222 Eigenvalues --- 0.14667 0.15191 0.15466 0.15775 0.15812 Eigenvalues --- 0.15992 0.16020 0.18362 0.19548 0.20687 Eigenvalues --- 0.21282 0.21587 0.21971 0.22725 0.23156 Eigenvalues --- 0.24249 0.24494 0.24811 0.29191 0.31504 Eigenvalues --- 0.32827 0.33524 0.35014 0.35137 0.35142 Eigenvalues --- 0.35183 0.35197 0.35236 0.35281 0.35487 Eigenvalues --- 0.36013 0.36382 0.37726 0.39000 0.39286 Eigenvalues --- 0.40604 0.41635 0.43483 0.45909 0.46391 Eigenvalues --- 0.48040 0.49146 0.49829 0.50133 0.51815 Eigenvalues --- 0.847451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.20043753D-04 EMin= 9.36141661D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02332895 RMS(Int)= 0.00120280 Iteration 2 RMS(Cart)= 0.00114029 RMS(Int)= 0.00022013 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00022013 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70149 -0.00001 0.00000 0.00001 0.00001 2.70150 R2 2.72938 0.00022 0.00000 0.00123 0.00123 2.73062 R3 2.64345 0.00012 0.00000 -0.00015 -0.00019 2.64326 R4 2.58758 -0.00004 0.00000 -0.00014 -0.00014 2.58743 R5 2.05486 -0.00001 0.00000 0.00001 0.00001 2.05487 R6 2.69204 -0.00001 0.00000 0.00039 0.00039 2.69243 R7 2.05300 0.00001 0.00000 0.00004 0.00004 2.05304 R8 2.58979 -0.00004 0.00000 -0.00040 -0.00040 2.58939 R9 2.05314 -0.00000 0.00000 0.00000 0.00000 2.05314 R10 2.70588 0.00019 0.00000 0.00003 0.00003 2.70591 R11 2.05303 -0.00020 0.00000 -0.00008 -0.00008 2.05296 R12 2.66379 -0.00007 0.00000 -0.00206 -0.00202 2.66177 R13 2.66456 -0.00049 0.00000 -0.00203 -0.00200 2.66256 R14 2.84308 0.00058 0.00000 0.00426 0.00426 2.84733 R15 2.73123 -0.00023 0.00000 -0.00038 -0.00037 2.73085 R16 2.70627 -0.00016 0.00000 -0.00017 -0.00016 2.70610 R17 2.64324 -0.00008 0.00000 -0.00009 -0.00013 2.64311 R18 2.70211 0.00002 0.00000 0.00042 0.00042 2.70254 R19 2.05625 -0.00000 0.00000 0.00004 0.00004 2.05629 R20 2.58680 0.00010 0.00000 -0.00009 -0.00009 2.58670 R21 2.05485 0.00000 0.00000 -0.00001 -0.00001 2.05484 R22 2.69252 0.00006 0.00000 0.00052 0.00052 2.69304 R23 2.05307 -0.00001 0.00000 0.00003 0.00003 2.05310 R24 2.58908 -0.00004 0.00000 -0.00012 -0.00012 2.58896 R25 2.05319 0.00001 0.00000 -0.00007 -0.00007 2.05311 R26 2.05097 0.00031 0.00000 0.00103 0.00103 2.05200 R27 2.29181 -0.00050 0.00000 -0.00183 -0.00183 2.28997 R28 2.10495 0.00009 0.00000 0.00060 0.00060 2.10554 A1 2.07539 -0.00009 0.00000 -0.00079 -0.00078 2.07460 A2 2.12641 -0.00014 0.00000 0.00048 0.00047 2.12687 A3 2.08138 0.00023 0.00000 0.00033 0.00032 2.08171 A4 2.11269 0.00007 0.00000 -0.00009 -0.00009 2.11260 A5 2.06483 -0.00006 0.00000 0.00007 0.00006 2.06489 A6 2.10567 -0.00001 0.00000 0.00003 0.00003 2.10569 A7 2.09711 0.00002 0.00000 0.00058 0.00057 2.09769 A8 2.09957 -0.00002 0.00000 -0.00004 -0.00004 2.09953 A9 2.08649 0.00000 0.00000 -0.00054 -0.00053 2.08595 A10 2.10608 0.00005 0.00000 0.00002 0.00002 2.10610 A11 2.08485 -0.00001 0.00000 -0.00019 -0.00019 2.08466 A12 2.09223 -0.00003 0.00000 0.00018 0.00018 2.09241 A13 2.11260 -0.00005 0.00000 -0.00058 -0.00057 2.11203 A14 2.08847 -0.00003 0.00000 0.00121 0.00120 2.08967 A15 2.08196 0.00007 0.00000 -0.00064 -0.00065 2.08131 A16 2.06248 -0.00000 0.00000 0.00088 0.00086 2.06334 A17 2.07983 -0.00042 0.00000 -0.00101 -0.00094 2.07888 A18 2.14087 0.00042 0.00000 0.00013 0.00008 2.14095 A19 2.11692 0.00015 0.00000 0.00177 0.00153 2.11845 A20 2.07319 -0.00055 0.00000 0.00399 0.00357 2.07677 A21 2.09237 0.00045 0.00000 -0.00402 -0.00443 2.08794 A22 2.07672 0.00039 0.00000 0.00033 0.00039 2.07712 A23 2.14418 -0.00050 0.00000 -0.00138 -0.00143 2.14275 A24 2.06218 0.00011 0.00000 0.00112 0.00110 2.06327 A25 2.08346 -0.00026 0.00000 -0.00025 -0.00026 2.08320 A26 2.07576 -0.00004 0.00000 -0.00089 -0.00087 2.07489 A27 2.12395 0.00030 0.00000 0.00115 0.00114 2.12510 A28 2.12687 -0.00006 0.00000 -0.00028 -0.00032 2.12655 A29 2.07824 0.00003 0.00000 0.00024 0.00026 2.07849 A30 2.07805 0.00003 0.00000 0.00007 0.00009 2.07814 A31 2.11229 -0.00004 0.00000 -0.00003 -0.00003 2.11225 A32 2.06463 0.00004 0.00000 -0.00049 -0.00049 2.06415 A33 2.10626 0.00001 0.00000 0.00052 0.00052 2.10679 A34 2.09682 0.00003 0.00000 0.00069 0.00068 2.09751 A35 2.09956 0.00001 0.00000 0.00052 0.00052 2.10008 A36 2.08679 -0.00004 0.00000 -0.00121 -0.00120 2.08559 A37 2.10761 -0.00013 0.00000 -0.00074 -0.00074 2.10687 A38 2.08436 0.00005 0.00000 -0.00038 -0.00038 2.08398 A39 2.09120 0.00008 0.00000 0.00111 0.00111 2.09232 A40 2.11168 0.00006 0.00000 -0.00013 -0.00012 2.11156 A41 2.07920 -0.00006 0.00000 0.00089 0.00089 2.08009 A42 2.09216 -0.00000 0.00000 -0.00077 -0.00078 2.09137 A43 2.16992 0.00023 0.00000 0.00334 0.00188 2.17181 A44 2.01156 0.00082 0.00000 0.00339 0.00194 2.01350 A45 2.09505 -0.00003 0.00000 0.00404 0.00258 2.09764 D1 -0.00161 -0.00002 0.00000 -0.00074 -0.00074 -0.00235 D2 3.13645 0.00002 0.00000 0.00028 0.00028 3.13673 D3 -3.13870 -0.00009 0.00000 -0.00361 -0.00363 3.14086 D4 -0.00064 -0.00006 0.00000 -0.00259 -0.00260 -0.00324 D5 -0.00468 0.00006 0.00000 0.00214 0.00215 -0.00254 D6 3.13325 0.00010 0.00000 0.00111 0.00110 3.13435 D7 3.13252 0.00013 0.00000 0.00493 0.00496 3.13747 D8 -0.01273 0.00017 0.00000 0.00390 0.00391 -0.00882 D9 3.12323 0.00031 0.00000 0.00913 0.00913 3.13236 D10 -0.01062 0.00003 0.00000 0.00332 0.00332 -0.00730 D11 -0.01384 0.00024 0.00000 0.00625 0.00624 -0.00760 D12 3.13549 -0.00004 0.00000 0.00044 0.00043 3.13592 D13 0.00522 -0.00002 0.00000 -0.00010 -0.00011 0.00511 D14 3.14044 0.00000 0.00000 0.00016 0.00016 3.14060 D15 -3.13275 -0.00005 0.00000 -0.00115 -0.00115 -3.13391 D16 0.00246 -0.00003 0.00000 -0.00088 -0.00089 0.00158 D17 -0.00237 0.00002 0.00000 -0.00053 -0.00052 -0.00289 D18 3.13201 -0.00001 0.00000 0.00031 0.00031 3.13232 D19 -3.13763 -0.00001 0.00000 -0.00079 -0.00079 -3.13842 D20 -0.00326 -0.00003 0.00000 0.00005 0.00004 -0.00321 D21 -0.00416 0.00002 0.00000 0.00202 0.00202 -0.00214 D22 3.11797 -0.00006 0.00000 0.00131 0.00131 3.11928 D23 -3.13851 0.00005 0.00000 0.00118 0.00119 -3.13732 D24 -0.01638 -0.00003 0.00000 0.00047 0.00047 -0.01591 D25 0.00758 -0.00006 0.00000 -0.00281 -0.00282 0.00476 D26 -3.13022 -0.00011 0.00000 -0.00174 -0.00173 -3.13195 D27 -3.11463 0.00003 0.00000 -0.00212 -0.00213 -3.11675 D28 0.03076 -0.00002 0.00000 -0.00105 -0.00104 0.02972 D29 0.04717 -0.00063 0.00000 -0.01725 -0.01727 0.02990 D30 -3.13489 0.00072 0.00000 0.03215 0.03227 -3.10262 D31 -3.09826 -0.00059 0.00000 -0.01833 -0.01836 -3.11661 D32 0.00288 0.00077 0.00000 0.03107 0.03118 0.03405 D33 -0.05417 0.00066 0.00000 0.02018 0.02019 -0.03398 D34 3.10318 0.00057 0.00000 0.01497 0.01497 3.11816 D35 3.12832 -0.00068 0.00000 -0.02994 -0.02984 3.09848 D36 0.00249 -0.00077 0.00000 -0.03515 -0.03506 -0.03256 D37 -1.67552 -0.00662 0.00000 0.00000 0.00000 -1.67552 D38 1.34197 0.00287 0.00000 0.10042 0.10045 1.44241 D39 1.42619 -0.00529 0.00000 0.04882 0.04879 1.47499 D40 -1.83950 0.00420 0.00000 0.14924 0.14924 -1.69027 D41 0.02694 -0.00027 0.00000 -0.00989 -0.00987 0.01707 D42 -3.11898 -0.00016 0.00000 -0.00746 -0.00746 -3.12644 D43 -3.12967 -0.00019 0.00000 -0.00495 -0.00492 -3.13459 D44 0.00759 -0.00008 0.00000 -0.00252 -0.00250 0.00509 D45 3.11973 0.00016 0.00000 0.00599 0.00598 3.12572 D46 -0.04026 0.00010 0.00000 0.00502 0.00503 -0.03523 D47 -0.00622 0.00007 0.00000 0.00083 0.00081 -0.00541 D48 3.11697 0.00001 0.00000 -0.00014 -0.00014 3.11683 D49 0.00672 -0.00018 0.00000 -0.00324 -0.00325 0.00347 D50 3.14057 0.00009 0.00000 0.00257 0.00256 -3.14006 D51 -3.13043 -0.00029 0.00000 -0.00574 -0.00573 -3.13615 D52 0.00342 -0.00002 0.00000 0.00007 0.00008 0.00350 D53 -0.00285 0.00004 0.00000 0.00227 0.00226 -0.00059 D54 3.14132 -0.00001 0.00000 0.00127 0.00127 -3.14059 D55 3.13431 0.00014 0.00000 0.00476 0.00473 3.13905 D56 -0.00470 0.00010 0.00000 0.00376 0.00374 -0.00096 D57 -0.00350 0.00002 0.00000 -0.00026 -0.00027 -0.00376 D58 -3.14034 -0.00001 0.00000 -0.00031 -0.00031 -3.14065 D59 3.13546 0.00007 0.00000 0.00076 0.00075 3.13620 D60 -0.00139 0.00003 0.00000 0.00071 0.00070 -0.00069 D61 0.00505 -0.00003 0.00000 -0.00151 -0.00151 0.00354 D62 -3.13109 -0.00001 0.00000 -0.00093 -0.00092 -3.13201 D63 -3.14126 0.00000 0.00000 -0.00146 -0.00146 3.14047 D64 0.00579 0.00002 0.00000 -0.00087 -0.00087 0.00492 D65 -0.00003 -0.00002 0.00000 0.00119 0.00120 0.00117 D66 -3.12309 0.00005 0.00000 0.00215 0.00214 -3.12095 D67 3.13608 -0.00004 0.00000 0.00060 0.00060 3.13669 D68 0.01302 0.00003 0.00000 0.00155 0.00155 0.01457 Item Value Threshold Converged? Maximum Force 0.003734 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.175743 0.001800 NO RMS Displacement 0.023263 0.001200 NO Predicted change in Energy=-4.271957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036877 0.043429 0.008835 2 6 0 0.004885 0.102965 1.436557 3 6 0 1.196400 0.194501 2.104879 4 6 0 2.422563 0.238373 1.380607 5 6 0 2.427806 0.186454 0.011354 6 6 0 1.205624 0.084372 -0.727703 7 6 0 1.171016 0.017161 -2.134220 8 6 0 -0.048995 -0.052925 -2.835537 9 6 0 -1.285189 -0.098378 -2.088482 10 6 0 -1.244149 -0.051103 -0.691210 11 1 0 -2.177724 -0.087096 -0.133361 12 6 0 -2.520954 -0.188434 -2.802636 13 6 0 -2.543732 -0.230781 -4.170616 14 6 0 -1.326036 -0.180711 -4.909267 15 6 0 -0.119962 -0.094071 -4.265195 16 1 0 0.797869 -0.037405 -4.842684 17 1 0 -1.359296 -0.206129 -5.994921 18 1 0 -3.489132 -0.298335 -4.701690 19 1 0 -3.445116 -0.221040 -2.230583 20 6 0 2.470334 0.008811 -2.897099 21 8 0 2.987230 0.992276 -3.380915 22 1 0 2.968400 -0.984366 -2.980645 23 1 0 3.370190 0.241997 -0.526272 24 1 0 3.360513 0.319798 1.922875 25 1 0 1.213916 0.239920 3.190209 26 1 0 -0.935697 0.076136 1.981535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429574 0.000000 3 C 2.436636 1.369211 0.000000 4 C 2.822872 2.422113 1.424771 0.000000 5 C 2.468830 2.812244 2.428842 1.370247 0.000000 6 C 1.444981 2.475104 2.834737 2.439186 1.431906 7 C 2.460159 3.757350 4.242883 3.737555 2.492322 8 C 2.846029 4.275277 5.100974 4.895848 3.781089 9 C 2.444816 3.759086 4.881427 5.088752 4.275133 10 C 1.398751 2.472087 3.719504 4.221492 3.746102 11 H 2.149531 2.695283 4.058784 4.853934 4.615916 12 C 3.758825 4.943231 6.168392 6.489996 5.705200 13 C 4.881324 6.168243 7.317874 7.463261 6.509927 14 C 5.089194 6.490093 7.463357 7.334176 6.199891 15 C 4.277047 5.706521 6.511061 6.200809 4.985848 16 H 4.923471 6.330671 6.962846 6.437781 5.125279 17 H 6.152735 7.561970 8.502872 8.300509 7.111371 18 H 5.850121 7.074410 8.278072 8.498855 7.580103 19 H 4.086689 5.045335 6.364948 6.905173 6.299487 20 C 3.838196 4.986770 5.164995 4.284127 2.914183 21 O 4.640682 5.735267 5.825586 4.853793 3.531260 22 H 4.361771 5.429216 5.512918 4.562187 3.258085 23 H 3.454544 3.898373 3.413294 2.129366 1.086377 24 H 3.909243 3.397610 2.175364 1.086477 2.131111 25 H 3.424067 2.134434 1.086421 2.176118 3.403161 26 H 2.168062 1.087389 2.138939 3.415457 3.899607 6 7 8 9 10 6 C 0.000000 7 C 1.408548 0.000000 8 C 2.456804 1.408966 0.000000 9 C 2.844163 2.459346 1.445106 0.000000 10 C 2.453787 2.814243 2.454900 1.398674 0.000000 11 H 3.439431 3.902355 3.440118 2.149243 1.088143 12 C 4.274009 3.757618 2.475889 1.430120 2.471278 13 C 5.100063 4.243552 2.835098 2.436544 3.718530 14 C 4.895411 3.738356 2.438753 2.822282 4.220842 15 C 3.781913 2.494003 1.432009 2.468977 3.746867 16 H 4.136926 2.734591 2.178545 3.453763 4.626528 17 H 5.865730 4.621401 3.423750 3.908627 5.307225 18 H 6.162773 5.329955 3.921390 3.424355 4.602720 19 H 4.897071 4.623278 3.453674 2.168069 2.691246 20 C 2.512266 1.506744 2.520837 3.843084 4.320523 21 O 3.322340 2.409093 3.257076 4.594939 5.121300 22 H 3.053741 2.224878 3.161221 4.435533 4.884472 23 H 2.179626 2.733572 4.136486 4.922287 4.626579 24 H 3.424111 4.620119 5.865675 6.152105 5.307910 25 H 3.921007 5.329260 6.163629 5.850175 4.603497 26 H 3.453302 4.623977 4.899702 4.088721 2.693491 11 12 13 14 15 11 H 0.000000 12 C 2.693159 0.000000 13 C 4.056358 1.368825 0.000000 14 C 4.852156 2.421938 1.425095 0.000000 15 C 4.615895 2.812960 2.429464 1.370018 0.000000 16 H 5.570848 3.898615 3.413996 2.129775 1.085873 17 H 5.919618 3.397123 2.175220 1.086460 2.130835 18 H 4.757525 2.134445 1.086455 2.176215 3.403463 19 H 2.454091 1.087374 2.139233 3.415769 3.900309 20 C 5.408502 4.996077 5.178813 4.300832 2.931195 21 O 6.195837 5.662912 5.719356 4.723983 3.408334 22 H 5.949346 5.549614 5.689247 4.775733 3.461312 23 H 5.571538 6.330299 6.962703 6.437691 5.125783 24 H 5.921633 7.561773 8.502580 8.300145 7.111764 25 H 4.759861 7.074386 8.277875 8.498811 7.581149 26 H 2.458060 5.046913 6.366234 6.906626 6.302065 16 17 18 19 20 16 H 0.000000 17 H 2.451424 0.000000 18 H 4.297249 2.493421 0.000000 19 H 4.985952 4.303615 2.472708 0.000000 20 C 2.566042 4.930392 6.234270 5.957316 0.000000 21 O 2.826713 5.211668 6.734492 6.646087 1.211802 22 H 3.012496 5.331085 6.718062 6.502188 1.114204 23 H 5.032525 7.243961 8.048378 7.040417 2.546554 24 H 7.243446 9.232804 9.549062 7.991264 4.911342 25 H 8.048439 9.549188 9.202742 7.162684 6.219913 26 H 7.041882 7.992681 7.164200 4.911968 5.950348 21 22 23 24 25 21 O 0.000000 22 H 2.016850 0.000000 23 H 2.976334 2.772968 0.000000 24 H 5.359268 5.089116 2.450401 0.000000 25 H 6.847653 6.531197 4.296714 2.494072 0.000000 26 H 6.707051 6.402333 4.985707 4.303514 2.471549 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9595628 0.4461814 0.3083099 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7253481061 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001836 0.008161 0.005196 Rot= 1.000000 0.000432 0.000616 0.000274 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.836594386 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282424 0.000113357 -0.000078291 2 6 -0.000014493 0.000013308 0.000009614 3 6 0.000091381 0.000089481 0.000037068 4 6 -0.000028052 -0.000106911 0.000072294 5 6 0.000005378 0.000018905 0.000064862 6 6 -0.000082267 -0.001678409 0.000426557 7 6 -0.000122978 0.002304862 -0.001327237 8 6 -0.000023018 -0.000330075 0.000037935 9 6 -0.000200158 0.000105250 -0.000243294 10 6 -0.000076512 -0.000034792 0.000054358 11 1 0.000027331 -0.000018846 0.000001554 12 6 0.000213147 0.000028763 0.000230398 13 6 0.000073260 -0.000013242 -0.000276371 14 6 -0.000181669 -0.000019795 0.000077917 15 6 -0.000039676 -0.000037357 -0.000099208 16 1 0.000003563 0.000019325 0.000079566 17 1 0.000047320 0.000022283 -0.000017734 18 1 -0.000031311 -0.000011024 0.000075311 19 1 -0.000041118 0.000013818 -0.000058575 20 6 0.001174022 -0.000523363 0.002947872 21 8 -0.000772310 0.000010405 -0.001808088 22 1 -0.000225062 0.000006347 -0.000184121 23 1 -0.000052589 0.000059604 -0.000016618 24 1 0.000002112 0.000006160 -0.000006524 25 1 -0.000031113 -0.000012362 0.000001036 26 1 0.000002387 -0.000025694 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947872 RMS 0.000566394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002106321 RMS 0.000247009 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.42D-04 DEPred=-4.27D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.6864D+00 6.0614D-01 Trust test= 1.03D+00 RLast= 2.02D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00915 0.01352 0.01449 0.01641 0.01737 Eigenvalues --- 0.01833 0.01897 0.01991 0.02057 0.02077 Eigenvalues --- 0.02149 0.02154 0.02176 0.02208 0.02232 Eigenvalues --- 0.02393 0.02468 0.02486 0.02554 0.02619 Eigenvalues --- 0.02785 0.04572 0.12629 0.13402 0.14229 Eigenvalues --- 0.14667 0.15190 0.15470 0.15776 0.15811 Eigenvalues --- 0.15992 0.16021 0.18340 0.19568 0.20745 Eigenvalues --- 0.21297 0.21584 0.21972 0.22727 0.23155 Eigenvalues --- 0.24252 0.24492 0.24809 0.29187 0.31574 Eigenvalues --- 0.32839 0.33543 0.35014 0.35137 0.35142 Eigenvalues --- 0.35183 0.35197 0.35236 0.35281 0.35486 Eigenvalues --- 0.36014 0.36388 0.37726 0.39016 0.39302 Eigenvalues --- 0.40604 0.41636 0.43478 0.45924 0.46385 Eigenvalues --- 0.48049 0.49149 0.49847 0.50135 0.51832 Eigenvalues --- 0.848051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.22085791D-06 EMin= 9.15245584D-03 Quartic linear search produced a step of 0.08915. Iteration 1 RMS(Cart)= 0.00320495 RMS(Int)= 0.00002661 Iteration 2 RMS(Cart)= 0.00001634 RMS(Int)= 0.00002170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002170 Iteration 1 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 2.70150 0.00006 0.00000 0.00005 0.00006 2.70156 R2 2.73062 -0.00018 0.00011 -0.00055 -0.00044 2.73018 R3 2.64326 0.00014 -0.00002 0.00025 0.00022 2.64348 R4 2.58743 0.00003 -0.00001 0.00014 0.00013 2.58757 R5 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R6 2.69243 -0.00006 0.00003 -0.00019 -0.00016 2.69227 R7 2.05304 0.00000 0.00000 -0.00001 -0.00001 2.05303 R8 2.58939 0.00006 -0.00004 0.00014 0.00011 2.58950 R9 2.05314 -0.00000 0.00000 0.00001 0.00001 2.05315 R10 2.70591 0.00004 0.00000 -0.00002 -0.00002 2.70589 R11 2.05296 -0.00003 -0.00001 -0.00005 -0.00006 2.05290 R12 2.66177 0.00037 -0.00018 0.00086 0.00069 2.66245 R13 2.66256 0.00014 -0.00018 0.00058 0.00040 2.66296 R14 2.84733 -0.00033 0.00038 -0.00151 -0.00113 2.84620 R15 2.73085 -0.00003 -0.00003 -0.00005 -0.00008 2.73078 R16 2.70610 0.00004 -0.00001 0.00008 0.00006 2.70617 R17 2.64311 0.00013 -0.00001 0.00030 0.00028 2.64339 R18 2.70254 -0.00013 0.00004 -0.00045 -0.00041 2.70212 R19 2.05629 -0.00002 0.00000 -0.00005 -0.00004 2.05625 R20 2.58670 0.00012 -0.00001 0.00030 0.00029 2.58700 R21 2.05484 0.00000 -0.00000 0.00001 0.00001 2.05485 R22 2.69304 -0.00012 0.00005 -0.00036 -0.00032 2.69272 R23 2.05310 -0.00001 0.00000 -0.00004 -0.00004 2.05307 R24 2.58896 0.00004 -0.00001 0.00015 0.00013 2.58909 R25 2.05311 0.00002 -0.00001 0.00004 0.00003 2.05315 R26 2.05200 -0.00004 0.00009 -0.00016 -0.00006 2.05194 R27 2.28997 0.00040 -0.00016 0.00065 0.00049 2.29046 R28 2.10554 -0.00009 0.00005 -0.00026 -0.00020 2.10534 A1 2.07460 0.00003 -0.00007 0.00006 -0.00001 2.07459 A2 2.12687 -0.00006 0.00004 -0.00019 -0.00015 2.12672 A3 2.08171 0.00003 0.00003 0.00013 0.00016 2.08187 A4 2.11260 0.00004 -0.00001 0.00013 0.00013 2.11272 A5 2.06489 -0.00002 0.00001 0.00001 0.00002 2.06491 A6 2.10569 -0.00002 0.00000 -0.00015 -0.00014 2.10555 A7 2.09769 -0.00005 0.00005 -0.00018 -0.00013 2.09756 A8 2.09953 -0.00001 -0.00000 -0.00030 -0.00031 2.09923 A9 2.08595 0.00006 -0.00005 0.00048 0.00044 2.08639 A10 2.10610 -0.00002 0.00000 -0.00011 -0.00011 2.10599 A11 2.08466 0.00002 -0.00002 0.00025 0.00023 2.08489 A12 2.09241 0.00000 0.00002 -0.00014 -0.00013 2.09228 A13 2.11203 0.00006 -0.00005 0.00022 0.00017 2.11220 A14 2.08967 0.00001 0.00011 0.00028 0.00038 2.09005 A15 2.08131 -0.00007 -0.00006 -0.00050 -0.00056 2.08075 A16 2.06334 -0.00005 0.00008 -0.00013 -0.00006 2.06328 A17 2.07888 -0.00004 -0.00008 0.00007 -0.00000 2.07888 A18 2.14095 0.00009 0.00001 0.00006 0.00007 2.14102 A19 2.11845 -0.00003 0.00014 -0.00031 -0.00020 2.11825 A20 2.07677 0.00010 0.00032 0.00085 0.00112 2.07788 A21 2.08794 -0.00007 -0.00040 -0.00058 -0.00103 2.08691 A22 2.07712 0.00004 0.00003 0.00025 0.00029 2.07741 A23 2.14275 0.00001 -0.00013 0.00005 -0.00008 2.14267 A24 2.06327 -0.00005 0.00010 -0.00028 -0.00019 2.06308 A25 2.08320 -0.00006 -0.00002 -0.00020 -0.00023 2.08297 A26 2.07489 0.00001 -0.00008 0.00008 0.00000 2.07489 A27 2.12510 0.00005 0.00010 0.00013 0.00023 2.12533 A28 2.12655 0.00006 -0.00003 0.00014 0.00011 2.12666 A29 2.07849 -0.00004 0.00002 -0.00018 -0.00015 2.07834 A30 2.07814 -0.00001 0.00001 0.00004 0.00004 2.07818 A31 2.11225 0.00006 -0.00000 0.00024 0.00024 2.11249 A32 2.06415 0.00004 -0.00004 0.00043 0.00038 2.06453 A33 2.10679 -0.00010 0.00005 -0.00067 -0.00062 2.10616 A34 2.09751 -0.00004 0.00006 -0.00021 -0.00015 2.09735 A35 2.10008 -0.00006 0.00005 -0.00064 -0.00059 2.09949 A36 2.08559 0.00010 -0.00011 0.00085 0.00074 2.08633 A37 2.10687 -0.00003 -0.00007 -0.00005 -0.00012 2.10676 A38 2.08398 0.00006 -0.00003 0.00046 0.00043 2.08440 A39 2.09232 -0.00004 0.00010 -0.00041 -0.00031 2.09200 A40 2.11156 0.00005 -0.00001 0.00022 0.00021 2.11178 A41 2.08009 -0.00010 0.00008 -0.00052 -0.00045 2.07964 A42 2.09137 0.00005 -0.00007 0.00030 0.00022 2.09160 A43 2.17181 0.00010 0.00017 0.00093 0.00096 2.17277 A44 2.01350 -0.00010 0.00017 -0.00097 -0.00094 2.01256 A45 2.09764 0.00004 0.00023 0.00003 0.00012 2.09776 D1 -0.00235 -0.00001 -0.00007 0.00044 0.00038 -0.00198 D2 3.13673 0.00002 0.00002 0.00094 0.00096 3.13769 D3 3.14086 -0.00005 -0.00032 -0.00026 -0.00058 3.14028 D4 -0.00324 -0.00002 -0.00023 0.00024 0.00000 -0.00324 D5 -0.00254 0.00000 0.00019 -0.00135 -0.00115 -0.00369 D6 3.13435 0.00007 0.00010 0.00039 0.00049 3.13484 D7 3.13747 0.00004 0.00044 -0.00067 -0.00022 3.13725 D8 -0.00882 0.00011 0.00035 0.00107 0.00142 -0.00740 D9 3.13236 0.00011 0.00081 0.00055 0.00136 3.13372 D10 -0.00730 0.00002 0.00030 0.00037 0.00067 -0.00663 D11 -0.00760 0.00007 0.00056 -0.00015 0.00040 -0.00720 D12 3.13592 -0.00003 0.00004 -0.00033 -0.00030 3.13563 D13 0.00511 -0.00001 -0.00001 -0.00011 -0.00012 0.00499 D14 3.14060 0.00001 0.00001 0.00049 0.00050 3.14110 D15 -3.13391 -0.00004 -0.00010 -0.00062 -0.00072 -3.13463 D16 0.00158 -0.00001 -0.00008 -0.00002 -0.00010 0.00148 D17 -0.00289 0.00003 -0.00005 0.00075 0.00070 -0.00219 D18 3.13232 -0.00001 0.00003 -0.00069 -0.00067 3.13166 D19 -3.13842 0.00001 -0.00007 0.00016 0.00009 -3.13834 D20 -0.00321 -0.00003 0.00000 -0.00128 -0.00128 -0.00449 D21 -0.00214 -0.00004 0.00018 -0.00171 -0.00153 -0.00367 D22 3.11928 -0.00006 0.00012 -0.00204 -0.00192 3.11736 D23 -3.13732 0.00000 0.00011 -0.00027 -0.00016 -3.13749 D24 -0.01591 -0.00003 0.00004 -0.00060 -0.00055 -0.01646 D25 0.00476 0.00002 -0.00025 0.00200 0.00175 0.00651 D26 -3.13195 -0.00005 -0.00015 0.00020 0.00004 -3.13191 D27 -3.11675 0.00005 -0.00019 0.00232 0.00213 -3.11462 D28 0.02972 -0.00002 -0.00009 0.00051 0.00042 0.03014 D29 0.02990 -0.00030 -0.00154 -0.00290 -0.00444 0.02547 D30 -3.10262 0.00029 0.00288 0.00221 0.00510 -3.09751 D31 -3.11661 -0.00024 -0.00164 -0.00108 -0.00272 -3.11933 D32 0.03405 0.00035 0.00278 0.00403 0.00683 0.04088 D33 -0.03398 0.00031 0.00180 0.00370 0.00550 -0.02848 D34 3.11816 0.00024 0.00133 0.00174 0.00307 3.12123 D35 3.09848 -0.00028 -0.00266 -0.00144 -0.00408 3.09440 D36 -0.03256 -0.00035 -0.00313 -0.00339 -0.00651 -0.03907 D37 -1.67552 -0.00211 0.00000 0.00000 0.00000 -1.67552 D38 1.44241 -0.00004 0.00895 -0.00035 0.00861 1.45102 D39 1.47499 -0.00153 0.00435 0.00502 0.00936 1.48435 D40 -1.69027 0.00054 0.01330 0.00466 0.01797 -1.67230 D41 0.01707 -0.00013 -0.00088 -0.00269 -0.00357 0.01350 D42 -3.12644 -0.00008 -0.00066 -0.00156 -0.00223 -3.12867 D43 -3.13459 -0.00007 -0.00044 -0.00082 -0.00125 -3.13584 D44 0.00509 -0.00002 -0.00022 0.00031 0.00009 0.00518 D45 3.12572 0.00007 0.00053 0.00116 0.00170 3.12741 D46 -0.03523 0.00004 0.00045 0.00085 0.00130 -0.03393 D47 -0.00541 0.00001 0.00007 -0.00078 -0.00071 -0.00612 D48 3.11683 -0.00002 -0.00001 -0.00110 -0.00111 3.11572 D49 0.00347 -0.00005 -0.00029 0.00097 0.00068 0.00415 D50 -3.14006 0.00004 0.00023 0.00114 0.00137 -3.13869 D51 -3.13615 -0.00011 -0.00051 -0.00019 -0.00070 -3.13686 D52 0.00350 -0.00001 0.00001 -0.00002 -0.00001 0.00350 D53 -0.00059 0.00002 0.00020 0.00032 0.00052 -0.00006 D54 -3.14059 -0.00000 0.00011 0.00036 0.00047 -3.14012 D55 3.13905 0.00007 0.00042 0.00148 0.00190 3.14094 D56 -0.00096 0.00005 0.00033 0.00151 0.00185 0.00089 D57 -0.00376 -0.00001 -0.00002 -0.00050 -0.00053 -0.00429 D58 -3.14065 -0.00001 -0.00003 -0.00023 -0.00025 -3.14091 D59 3.13620 0.00001 0.00007 -0.00054 -0.00047 3.13573 D60 -0.00069 0.00001 0.00006 -0.00026 -0.00020 -0.00089 D61 0.00354 -0.00000 -0.00013 0.00003 -0.00011 0.00343 D62 -3.13201 0.00002 -0.00008 0.00058 0.00050 -3.13151 D63 3.14047 -0.00000 -0.00013 -0.00025 -0.00038 3.14009 D64 0.00492 0.00002 -0.00008 0.00030 0.00022 0.00514 D65 0.00117 0.00000 0.00011 0.00063 0.00073 0.00190 D66 -3.12095 0.00004 0.00019 0.00096 0.00115 -3.11980 D67 3.13669 -0.00002 0.00005 0.00007 0.00013 3.13681 D68 0.01457 0.00002 0.00014 0.00040 0.00054 0.01511 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.021251 0.001800 NO RMS Displacement 0.003204 0.001200 NO Predicted change in Energy=-5.533895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036531 0.044678 0.009160 2 6 0 0.005002 0.102107 1.437006 3 6 0 1.196359 0.193136 2.105819 4 6 0 2.422545 0.238432 1.381835 5 6 0 2.427815 0.189219 0.012424 6 6 0 1.205893 0.086739 -0.726991 7 6 0 1.171472 0.022191 -2.134001 8 6 0 -0.048604 -0.051628 -2.835252 9 6 0 -1.284930 -0.096850 -2.088482 10 6 0 -1.243833 -0.049998 -0.691049 11 1 0 -2.177289 -0.087098 -0.133116 12 6 0 -2.520304 -0.187886 -2.802753 13 6 0 -2.543031 -0.232023 -4.170833 14 6 0 -1.325380 -0.182202 -4.909251 15 6 0 -0.119487 -0.093901 -4.264913 16 1 0 0.798504 -0.036354 -4.841998 17 1 0 -1.358001 -0.208541 -5.994920 18 1 0 -3.488693 -0.300554 -4.701277 19 1 0 -3.444843 -0.219881 -2.231266 20 6 0 2.469655 0.008211 -2.897541 21 8 0 2.992458 0.989282 -3.380513 22 1 0 2.957155 -0.989291 -2.989990 23 1 0 3.369832 0.247588 -0.525485 24 1 0 3.360473 0.320058 1.924115 25 1 0 1.213258 0.236454 3.191240 26 1 0 -0.935609 0.073529 1.981848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429603 0.000000 3 C 2.436808 1.369281 0.000000 4 C 2.822912 2.422013 1.424688 0.000000 5 C 2.468584 2.811947 2.428745 1.370305 0.000000 6 C 1.444751 2.474926 2.834823 2.439344 1.431898 7 C 2.460268 3.757543 4.243337 3.738054 2.492677 8 C 2.846068 4.275359 5.101374 4.896379 3.781523 9 C 2.445125 3.759332 4.881910 5.089291 4.275526 10 C 1.398869 2.472113 3.719694 4.221655 3.746078 11 H 2.149524 2.695083 4.058677 4.853815 4.615682 12 C 3.758999 4.943361 6.168698 6.490322 5.705376 13 C 4.881747 6.168628 7.318480 7.463940 6.510484 14 C 5.089536 6.490433 7.463997 7.334959 6.200589 15 C 4.277124 5.706645 6.511534 6.201463 4.986434 16 H 4.923169 6.330459 6.962982 6.438099 5.125520 17 H 6.152998 7.562261 8.503415 8.301134 7.111878 18 H 5.850199 7.074358 8.278284 8.499264 7.580496 19 H 4.087309 5.045921 6.365661 6.905852 6.299970 20 C 3.838126 4.987147 5.166149 4.285823 2.915890 21 O 4.642945 5.737636 5.827491 4.854743 3.531423 22 H 4.361898 5.431818 5.519584 4.572304 3.268574 23 H 3.454031 3.898028 3.413314 2.129626 1.086347 24 H 3.909287 3.397642 2.175435 1.086481 2.131087 25 H 3.424088 2.134308 1.086417 2.176311 3.403271 26 H 2.168103 1.087391 2.138916 3.415320 3.899313 6 7 8 9 10 6 C 0.000000 7 C 1.408910 0.000000 8 C 2.457168 1.409180 0.000000 9 C 2.844567 2.459706 1.445064 0.000000 10 C 2.453803 2.814431 2.454828 1.398822 0.000000 11 H 3.439306 3.902523 3.440072 2.149385 1.088120 12 C 4.274196 3.757735 2.475666 1.429902 2.471373 13 C 5.100597 4.243918 2.835222 2.436652 3.718863 14 C 4.896016 3.738724 2.438991 2.822349 4.221061 15 C 3.782348 2.494161 1.432042 2.468829 3.746810 16 H 4.136956 2.734188 2.178269 3.453434 4.626198 17 H 5.866159 4.621490 3.423835 3.908717 5.307468 18 H 6.163122 5.330310 3.921508 3.424144 4.602619 19 H 4.897571 4.623680 3.453628 2.168121 2.691760 20 C 2.512877 1.506144 2.519740 3.842203 4.319953 21 O 3.323790 2.409367 3.260194 4.598377 5.124401 22 H 3.057111 2.223618 3.152418 4.427691 4.880134 23 H 2.179246 2.733298 4.136455 4.922236 4.626217 24 H 3.424182 4.620472 5.866135 6.152603 5.308076 25 H 3.921097 5.329714 6.163918 5.850428 4.603425 26 H 3.453117 4.624137 4.899683 4.088844 2.693444 11 12 13 14 15 11 H 0.000000 12 C 2.693470 0.000000 13 C 4.056837 1.368981 0.000000 14 C 4.852448 2.421819 1.424927 0.000000 15 C 4.615879 2.812591 2.429299 1.370089 0.000000 16 H 5.570591 3.898201 3.413884 2.129947 1.085839 17 H 5.920027 3.397250 2.175348 1.086479 2.130723 18 H 4.757461 2.134212 1.086436 2.176507 3.403625 19 H 2.454905 1.087379 2.139003 3.415428 3.899947 20 C 5.407885 4.994710 5.177451 4.299479 2.929811 21 O 6.199231 5.666575 5.723445 4.727910 3.411694 22 H 5.944594 5.538941 5.676256 4.761833 3.448605 23 H 5.571043 6.330031 6.962797 6.437945 5.125943 24 H 5.921553 7.562066 8.503209 8.300866 7.112353 25 H 4.759395 7.074426 8.278242 8.499289 7.581528 26 H 2.457772 5.046980 6.366526 6.906849 6.302073 16 17 18 19 20 16 H 0.000000 17 H 2.451406 0.000000 18 H 4.297634 2.494359 0.000000 19 H 4.985539 4.303502 2.471717 0.000000 20 C 2.564302 4.928660 6.233033 5.956277 0.000000 21 O 2.828658 5.215017 6.738947 6.649939 1.212058 22 H 2.999633 5.315989 6.704611 6.492552 1.114097 23 H 5.032359 7.243976 8.048420 7.040456 2.548386 24 H 7.243688 9.233339 9.549453 7.991937 4.913164 25 H 8.048563 9.549604 9.202638 7.163080 6.221245 26 H 7.041598 7.992922 7.163961 4.912502 5.950507 21 22 23 24 25 21 O 0.000000 22 H 2.017053 0.000000 23 H 2.973837 2.788182 0.000000 24 H 5.359327 5.101519 2.450690 0.000000 25 H 6.849835 6.538443 4.297090 2.494620 0.000000 26 H 6.709936 6.403310 4.985363 4.303538 2.471195 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9591283 0.4461444 0.3082144 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6667841206 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000504 0.001173 0.000408 Rot= 1.000000 0.000082 0.000074 0.000087 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.836600245 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087387 0.000015359 -0.000049853 2 6 0.000011821 0.000006302 0.000039766 3 6 -0.000034538 -0.000012747 0.000008320 4 6 0.000023442 0.000016647 -0.000019854 5 6 0.000006746 -0.000014535 0.000016498 6 6 -0.000032890 -0.001281365 0.000108818 7 6 -0.000364450 0.001762503 -0.000736272 8 6 0.000067863 -0.000013086 0.000005785 9 6 -0.000055822 -0.000000475 -0.000000679 10 6 -0.000037393 -0.000010523 0.000004743 11 1 0.000008183 -0.000001063 -0.000001204 12 6 0.000056551 0.000009352 0.000065381 13 6 0.000026891 0.000000115 -0.000064775 14 6 -0.000051417 -0.000001125 0.000020467 15 6 -0.000010603 -0.000029639 -0.000040355 16 1 0.000002026 0.000002212 0.000015275 17 1 0.000016038 0.000012700 -0.000004817 18 1 -0.000005258 -0.000007428 0.000012262 19 1 -0.000011781 -0.000000259 -0.000014533 20 6 0.001090819 -0.000228359 0.001929421 21 8 -0.000773512 -0.000243619 -0.001301321 22 1 -0.000016694 0.000015242 0.000014653 23 1 -0.000001327 0.000004645 -0.000002766 24 1 -0.000006138 -0.000005851 0.000003386 25 1 0.000005986 0.000002641 0.000000769 26 1 -0.000001930 0.000002357 -0.000009116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929421 RMS 0.000405051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001666918 RMS 0.000185877 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 45 out of 61 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= -5.86D-06 DEPred=-5.53D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 1.6864D+00 8.2576D-02 Trust test= 1.06D+00 RLast= 2.75D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00886 0.01347 0.01426 0.01642 0.01737 Eigenvalues --- 0.01829 0.01899 0.01991 0.02057 0.02075 Eigenvalues --- 0.02152 0.02154 0.02174 0.02201 0.02231 Eigenvalues --- 0.02400 0.02470 0.02486 0.02553 0.02615 Eigenvalues --- 0.02782 0.04729 0.12615 0.13389 0.14191 Eigenvalues --- 0.14664 0.15192 0.15437 0.15770 0.15796 Eigenvalues --- 0.15991 0.16023 0.18332 0.19543 0.20675 Eigenvalues --- 0.21302 0.21574 0.21954 0.22727 0.23132 Eigenvalues --- 0.24251 0.24507 0.24808 0.29188 0.31420 Eigenvalues --- 0.32832 0.33424 0.35012 0.35137 0.35141 Eigenvalues --- 0.35181 0.35194 0.35234 0.35280 0.35488 Eigenvalues --- 0.36018 0.36376 0.37745 0.38864 0.39261 Eigenvalues --- 0.40606 0.41625 0.43453 0.45864 0.46335 Eigenvalues --- 0.48039 0.49166 0.49717 0.50122 0.51921 Eigenvalues --- 0.849521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.53660651D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06254 -0.06254 Iteration 1 RMS(Cart)= 0.00023951 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70156 0.00003 0.00000 0.00006 0.00006 2.70162 R2 2.73018 -0.00006 -0.00003 -0.00013 -0.00016 2.73003 R3 2.64348 0.00003 0.00001 0.00005 0.00006 2.64354 R4 2.58757 -0.00002 0.00001 -0.00004 -0.00003 2.58754 R5 2.05487 -0.00000 0.00000 -0.00001 -0.00001 2.05486 R6 2.69227 0.00002 -0.00001 0.00006 0.00005 2.69232 R7 2.05303 0.00000 -0.00000 0.00000 0.00000 2.05303 R8 2.58950 -0.00000 0.00001 -0.00002 -0.00001 2.58949 R9 2.05315 -0.00000 0.00000 -0.00001 -0.00001 2.05314 R10 2.70589 0.00001 -0.00000 0.00003 0.00003 2.70593 R11 2.05290 0.00000 -0.00000 -0.00000 -0.00000 2.05289 R12 2.66245 0.00004 0.00004 0.00003 0.00008 2.66253 R13 2.66296 -0.00003 0.00003 -0.00010 -0.00007 2.66289 R14 2.84620 -0.00006 -0.00007 -0.00011 -0.00018 2.84602 R15 2.73078 0.00002 -0.00000 0.00008 0.00008 2.73085 R16 2.70617 0.00002 0.00000 0.00005 0.00006 2.70622 R17 2.64339 0.00001 0.00002 -0.00000 0.00002 2.64341 R18 2.70212 -0.00004 -0.00003 -0.00008 -0.00011 2.70201 R19 2.05625 -0.00001 -0.00000 -0.00002 -0.00002 2.05623 R20 2.58700 0.00004 0.00002 0.00007 0.00009 2.58709 R21 2.05485 0.00000 0.00000 0.00001 0.00001 2.05486 R22 2.69272 -0.00003 -0.00002 -0.00007 -0.00009 2.69263 R23 2.05307 -0.00000 -0.00000 -0.00000 -0.00001 2.05306 R24 2.58909 0.00000 0.00001 -0.00000 0.00001 2.58910 R25 2.05315 0.00000 0.00000 0.00001 0.00001 2.05316 R26 2.05194 -0.00001 -0.00000 -0.00001 -0.00002 2.05192 R27 2.29046 -0.00001 0.00003 -0.00005 -0.00002 2.29044 R28 2.10534 -0.00002 -0.00001 -0.00005 -0.00007 2.10527 A1 2.07459 0.00001 -0.00000 0.00004 0.00004 2.07463 A2 2.12672 -0.00002 -0.00001 -0.00007 -0.00008 2.12664 A3 2.08187 0.00001 0.00001 0.00003 0.00004 2.08191 A4 2.11272 0.00000 0.00001 -0.00001 -0.00000 2.11272 A5 2.06491 -0.00001 0.00000 -0.00006 -0.00006 2.06485 A6 2.10555 0.00001 -0.00001 0.00007 0.00006 2.10561 A7 2.09756 -0.00001 -0.00001 -0.00003 -0.00003 2.09752 A8 2.09923 0.00001 -0.00002 0.00007 0.00005 2.09927 A9 2.08639 -0.00000 0.00003 -0.00004 -0.00001 2.08638 A10 2.10599 -0.00000 -0.00001 0.00001 0.00000 2.10599 A11 2.08489 -0.00001 0.00001 -0.00004 -0.00003 2.08486 A12 2.09228 0.00001 -0.00001 0.00004 0.00003 2.09231 A13 2.11220 0.00000 0.00001 -0.00000 0.00001 2.11221 A14 2.09005 0.00000 0.00002 -0.00001 0.00002 2.09007 A15 2.08075 -0.00000 -0.00003 0.00001 -0.00003 2.08072 A16 2.06328 -0.00000 -0.00000 -0.00001 -0.00001 2.06327 A17 2.07888 0.00001 -0.00000 -0.00001 -0.00001 2.07887 A18 2.14102 -0.00000 0.00000 0.00001 0.00002 2.14104 A19 2.11825 0.00000 -0.00001 0.00005 0.00003 2.11828 A20 2.07788 0.00000 0.00007 -0.00001 0.00006 2.07795 A21 2.08691 -0.00002 -0.00006 -0.00004 -0.00011 2.08680 A22 2.07741 -0.00000 0.00002 -0.00003 -0.00001 2.07740 A23 2.14267 0.00001 -0.00001 0.00005 0.00004 2.14271 A24 2.06308 -0.00000 -0.00001 -0.00001 -0.00003 2.06306 A25 2.08297 -0.00000 -0.00001 0.00000 -0.00001 2.08296 A26 2.07489 -0.00001 0.00000 -0.00004 -0.00004 2.07485 A27 2.12533 0.00001 0.00001 0.00004 0.00005 2.12538 A28 2.12666 -0.00001 0.00001 -0.00004 -0.00003 2.12663 A29 2.07834 0.00000 -0.00001 0.00001 -0.00000 2.07833 A30 2.07818 0.00001 0.00000 0.00003 0.00003 2.07822 A31 2.11249 0.00001 0.00002 0.00004 0.00006 2.11255 A32 2.06453 0.00001 0.00002 0.00009 0.00011 2.06464 A33 2.10616 -0.00003 -0.00004 -0.00013 -0.00017 2.10599 A34 2.09735 0.00000 -0.00001 0.00001 -0.00000 2.09735 A35 2.09949 -0.00001 -0.00004 -0.00007 -0.00011 2.09938 A36 2.08633 0.00001 0.00005 0.00007 0.00011 2.08645 A37 2.10676 -0.00001 -0.00001 -0.00002 -0.00003 2.10673 A38 2.08440 0.00002 0.00003 0.00012 0.00014 2.08455 A39 2.09200 -0.00001 -0.00002 -0.00010 -0.00012 2.09189 A40 2.11178 0.00001 0.00001 0.00002 0.00004 2.11181 A41 2.07964 -0.00002 -0.00003 -0.00006 -0.00009 2.07955 A42 2.09160 0.00001 0.00001 0.00003 0.00005 2.09165 A43 2.17277 0.00002 0.00006 0.00005 0.00011 2.17288 A44 2.01256 -0.00002 -0.00006 -0.00006 -0.00012 2.01244 A45 2.09776 0.00001 0.00001 0.00000 0.00001 2.09777 D1 -0.00198 -0.00001 0.00002 -0.00018 -0.00015 -0.00213 D2 3.13769 0.00000 0.00006 -0.00016 -0.00010 3.13759 D3 3.14028 -0.00004 -0.00004 -0.00026 -0.00029 3.13999 D4 -0.00324 -0.00003 0.00000 -0.00024 -0.00024 -0.00348 D5 -0.00369 0.00002 -0.00007 0.00017 0.00010 -0.00359 D6 3.13484 0.00005 0.00003 0.00022 0.00025 3.13509 D7 3.13725 0.00005 -0.00001 0.00025 0.00023 3.13749 D8 -0.00740 0.00008 0.00009 0.00029 0.00038 -0.00702 D9 3.13372 0.00008 0.00009 0.00005 0.00014 3.13385 D10 -0.00663 0.00001 0.00004 0.00004 0.00009 -0.00655 D11 -0.00720 0.00005 0.00003 -0.00003 -0.00000 -0.00721 D12 3.13563 -0.00002 -0.00002 -0.00004 -0.00005 3.13558 D13 0.00499 0.00000 -0.00001 0.00015 0.00014 0.00514 D14 3.14110 0.00001 0.00003 0.00000 0.00003 3.14113 D15 -3.13463 -0.00001 -0.00005 0.00014 0.00009 -3.13454 D16 0.00148 -0.00001 -0.00001 -0.00001 -0.00002 0.00146 D17 -0.00219 0.00001 0.00004 -0.00013 -0.00008 -0.00228 D18 3.13166 0.00000 -0.00004 0.00010 0.00006 3.13171 D19 -3.13834 0.00000 0.00001 0.00002 0.00003 -3.13831 D20 -0.00449 -0.00000 -0.00008 0.00025 0.00017 -0.00432 D21 -0.00367 -0.00000 -0.00010 0.00013 0.00003 -0.00364 D22 3.11736 -0.00002 -0.00012 0.00003 -0.00009 3.11726 D23 -3.13749 0.00000 -0.00001 -0.00010 -0.00011 -3.13760 D24 -0.01646 -0.00001 -0.00003 -0.00020 -0.00024 -0.01670 D25 0.00651 -0.00001 0.00011 -0.00015 -0.00004 0.00647 D26 -3.13191 -0.00004 0.00000 -0.00020 -0.00019 -3.13210 D27 -3.11462 0.00000 0.00013 -0.00005 0.00008 -3.11454 D28 0.03014 -0.00003 0.00003 -0.00010 -0.00007 0.03007 D29 0.02547 -0.00021 -0.00028 -0.00043 -0.00070 0.02476 D30 -3.09751 0.00024 0.00032 -0.00010 0.00022 -3.09729 D31 -3.11933 -0.00018 -0.00017 -0.00038 -0.00055 -3.11988 D32 0.04088 0.00027 0.00043 -0.00005 0.00037 0.04125 D33 -0.02848 0.00021 0.00034 0.00029 0.00064 -0.02784 D34 3.12123 0.00018 0.00019 0.00034 0.00053 3.12176 D35 3.09440 -0.00024 -0.00026 -0.00003 -0.00029 3.09411 D36 -0.03907 -0.00027 -0.00041 0.00001 -0.00039 -0.03946 D37 -1.67552 -0.00167 0.00000 0.00000 -0.00000 -1.67552 D38 1.45102 -0.00023 0.00054 -0.00050 0.00004 1.45106 D39 1.48435 -0.00123 0.00059 0.00032 0.00090 1.48525 D40 -1.67230 0.00021 0.00112 -0.00018 0.00094 -1.67136 D41 0.01350 -0.00007 -0.00022 -0.00002 -0.00025 0.01325 D42 -3.12867 -0.00005 -0.00014 -0.00007 -0.00021 -3.12887 D43 -3.13584 -0.00005 -0.00008 -0.00007 -0.00015 -3.13599 D44 0.00518 -0.00002 0.00001 -0.00011 -0.00011 0.00507 D45 3.12741 0.00004 0.00011 0.00020 0.00030 3.12772 D46 -0.03393 0.00002 0.00008 -0.00009 -0.00001 -0.03394 D47 -0.00612 0.00002 -0.00004 0.00024 0.00020 -0.00592 D48 3.11572 -0.00000 -0.00007 -0.00004 -0.00011 3.11561 D49 0.00415 -0.00006 0.00004 -0.00011 -0.00006 0.00408 D50 -3.13869 0.00001 0.00009 -0.00010 -0.00001 -3.13870 D51 -3.13686 -0.00008 -0.00004 -0.00006 -0.00011 -3.13696 D52 0.00350 -0.00001 -0.00000 -0.00005 -0.00006 0.00344 D53 -0.00006 0.00001 0.00003 0.00001 0.00005 -0.00002 D54 -3.14012 -0.00000 0.00003 0.00000 0.00003 -3.14009 D55 3.14094 0.00004 0.00012 -0.00003 0.00009 3.14103 D56 0.00089 0.00003 0.00012 -0.00004 0.00008 0.00096 D57 -0.00429 0.00000 -0.00003 -0.00004 -0.00007 -0.00436 D58 -3.14091 -0.00001 -0.00002 -0.00009 -0.00011 -3.14101 D59 3.13573 0.00001 -0.00003 -0.00003 -0.00006 3.13567 D60 -0.00089 0.00001 -0.00001 -0.00008 -0.00010 -0.00098 D61 0.00343 -0.00001 -0.00001 0.00017 0.00017 0.00360 D62 -3.13151 0.00000 0.00003 0.00023 0.00026 -3.13126 D63 3.14009 0.00000 -0.00002 0.00022 0.00020 3.14029 D64 0.00514 0.00001 0.00001 0.00028 0.00029 0.00544 D65 0.00190 -0.00000 0.00005 -0.00028 -0.00023 0.00167 D66 -3.11980 0.00002 0.00007 0.00001 0.00008 -3.11972 D67 3.13681 -0.00001 0.00001 -0.00033 -0.00032 3.13649 D68 0.01511 0.00001 0.00003 -0.00004 -0.00001 0.01510 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-7.525751D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4296 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4448 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.3989 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3693 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4247 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3703 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4319 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4089 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4092 -DE/DX = 0.0 ! ! R14 R(7,20) 1.5061 -DE/DX = -0.0001 ! ! R15 R(8,9) 1.4451 -DE/DX = 0.0 ! ! R16 R(8,15) 1.432 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3988 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4299 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R20 R(12,13) 1.369 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4249 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3701 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0858 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2121 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1141 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8655 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.8522 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.2822 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0502 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.3107 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1813 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.2768 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5412 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6643 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4553 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.879 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0202 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.7513 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.2182 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.2173 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.1111 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.6713 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.3666 -DE/DX = 0.0 ! ! A20 A(6,7,20) 119.054 -DE/DX = 0.0 ! ! A21 A(8,7,20) 119.5709 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.0268 -DE/DX = 0.0 ! ! A23 A(7,8,15) 122.7657 -DE/DX = 0.0 ! ! A24 A(9,8,15) 118.2059 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3455 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.8823 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.7722 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.8488 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.08 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0711 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.037 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2889 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6741 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1695 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.2918 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5381 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7083 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4276 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.863 -DE/DX = 0.0 ! ! A40 A(8,15,14) 120.9958 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.1548 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.8398 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.4906 -DE/DX = 0.0 ! ! A44 A(7,20,22) 115.3112 -DE/DX = 0.0 ! ! A45 A(21,20,22) 120.1927 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1134 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.7763 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.9249 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) -0.1854 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2114 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.6134 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 179.7513 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) -0.424 -DE/DX = 0.0001 ! ! D9 D(2,1,10,9) 179.5488 -DE/DX = 0.0001 ! ! D10 D(2,1,10,11) -0.3801 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.4128 -DE/DX = 0.0001 ! ! D12 D(6,1,10,11) 179.6583 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.2861 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9717 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.6011 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.0845 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1256 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.4306 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.8136 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.2573 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2103 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.6113 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.7647 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.9431 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.373 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.4451 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) -178.4548 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.7271 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 1.4591 -DE/DX = -0.0002 ! ! D30 D(1,6,7,20) -177.4744 -DE/DX = 0.0002 ! ! D31 D(5,6,7,8) -178.7243 -DE/DX = -0.0002 ! ! D32 D(5,6,7,20) 2.3422 -DE/DX = 0.0003 ! ! D33 D(6,7,8,9) -1.632 -DE/DX = 0.0002 ! ! D34 D(6,7,8,15) 178.8333 -DE/DX = 0.0002 ! ! D35 D(20,7,8,9) 177.2961 -DE/DX = -0.0002 ! ! D36 D(20,7,8,15) -2.2386 -DE/DX = -0.0003 ! ! D37 D(6,7,20,21) -96.0 -DE/DX = -0.0017 ! ! D38 D(6,7,20,22) 83.1373 -DE/DX = -0.0002 ! ! D39 D(8,7,20,21) 85.047 -DE/DX = -0.0012 ! ! D40 D(8,7,20,22) -95.8157 -DE/DX = 0.0002 ! ! D41 D(7,8,9,10) 0.7734 -DE/DX = -0.0001 ! ! D42 D(7,8,9,12) -179.2594 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) -179.6706 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) 0.2966 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.1877 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) -1.9443 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -0.3507 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.5174 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.2376 -DE/DX = -0.0001 ! ! D50 D(8,9,10,11) -179.8335 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.7287 -DE/DX = -0.0001 ! ! D52 D(12,9,10,11) 0.2003 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.0036 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.9156 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.9628 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.0508 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.2457 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9607 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.6642 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.0508 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.1965 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.4225 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9137 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.2947 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.1089 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.7515 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.7262 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.8658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00862722 RMS(Int)= 0.00576487 Iteration 2 RMS(Cart)= 0.00017685 RMS(Int)= 0.00576180 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00576180 Iteration 1 RMS(Cart)= 0.00367102 RMS(Int)= 0.00246090 Iteration 2 RMS(Cart)= 0.00156667 RMS(Int)= 0.00274546 Iteration 3 RMS(Cart)= 0.00066916 RMS(Int)= 0.00301241 Iteration 4 RMS(Cart)= 0.00028594 RMS(Int)= 0.00314590 Iteration 5 RMS(Cart)= 0.00012221 RMS(Int)= 0.00320597 Iteration 6 RMS(Cart)= 0.00005223 RMS(Int)= 0.00323216 Iteration 7 RMS(Cart)= 0.00002233 RMS(Int)= 0.00324344 Iteration 8 RMS(Cart)= 0.00000954 RMS(Int)= 0.00324828 Iteration 9 RMS(Cart)= 0.00000408 RMS(Int)= 0.00325036 Iteration 10 RMS(Cart)= 0.00000174 RMS(Int)= 0.00325124 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00325162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036296 0.040665 0.006559 2 6 0 0.006493 0.104215 1.434140 3 6 0 1.198403 0.198781 2.101464 4 6 0 2.423896 0.242021 1.376107 5 6 0 2.427939 0.186543 0.006933 6 6 0 1.205389 0.079589 -0.730822 7 6 0 1.169601 0.005939 -2.137338 8 6 0 -0.051337 -0.059942 -2.837701 9 6 0 -1.287056 -0.102126 -2.089693 10 6 0 -1.244419 -0.055181 -0.692244 11 1 0 -2.177403 -0.089149 -0.133344 12 6 0 -2.523353 -0.188266 -2.802852 13 6 0 -2.547642 -0.229806 -4.171046 14 6 0 -1.330674 -0.181886 -4.910657 15 6 0 -0.123824 -0.098865 -4.267393 16 1 0 0.793827 -0.043504 -4.845216 17 1 0 -1.364386 -0.205751 -5.996357 18 1 0 -3.494125 -0.294427 -4.700511 19 1 0 -3.447518 -0.217889 -2.230626 20 6 0 2.466410 0.008001 -2.903164 21 8 0 3.024217 1.007359 -3.302932 22 1 0 2.961439 -0.985228 -3.001046 23 1 0 3.369422 0.242613 -0.532150 24 1 0 3.362260 0.326556 1.917176 25 1 0 1.216299 0.247009 3.186664 26 1 0 -0.933673 0.078145 1.979867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429635 0.000000 3 C 2.436823 1.369274 0.000000 4 C 2.822897 2.422023 1.424727 0.000000 5 C 2.468549 2.811956 2.428779 1.370304 0.000000 6 C 1.444655 2.474877 2.834801 2.439322 1.431904 7 C 2.460018 3.757384 4.243284 3.738086 2.492776 8 C 2.846078 4.275385 5.101386 4.896339 3.781469 9 C 2.445212 3.759420 4.881991 5.089338 4.275553 10 C 1.398955 2.472185 3.719769 4.221723 3.746130 11 H 2.149596 2.695143 4.058735 4.853871 4.615718 12 C 3.759076 4.943457 6.168759 6.490310 5.705319 13 C 4.881844 6.168735 7.318533 7.463894 6.510396 14 C 5.089593 6.490479 7.463979 7.334841 6.200452 15 C 4.277125 5.706637 6.511468 6.201304 4.986263 16 H 4.922998 6.330247 6.962668 6.437663 5.125094 17 H 6.153011 7.562253 8.503307 8.300892 7.111618 18 H 5.850246 7.074404 8.278281 8.499179 7.580383 19 H 4.087577 5.046232 6.365940 6.906051 6.300098 20 C 3.838110 4.987248 5.166288 4.285876 2.915822 21 O 4.610202 5.688776 5.761501 4.779073 3.461863 22 H 4.368587 5.439620 5.526824 4.577615 3.271942 23 H 3.453969 3.898043 3.413381 2.129663 1.086345 24 H 3.909267 3.397636 2.175447 1.086475 2.131100 25 H 3.424126 2.134329 1.086418 2.176334 3.403295 26 H 2.168095 1.087387 2.138945 3.415355 3.899314 6 7 8 9 10 6 C 0.000000 7 C 1.408898 0.000000 8 C 2.457187 1.409091 0.000000 9 C 2.844614 2.459494 1.445094 0.000000 10 C 2.453816 2.814165 2.454883 1.398886 0.000000 11 H 3.439293 3.902239 3.440139 2.149462 1.088109 12 C 4.274175 3.757463 2.475589 1.429842 2.471447 13 C 5.100599 4.243753 2.835172 2.436681 3.718998 14 C 4.896020 3.738710 2.439000 2.822429 4.221196 15 C 3.782326 2.494207 1.432058 2.468906 3.746909 16 H 4.136759 2.734274 2.178231 3.453464 4.626203 17 H 5.866091 4.621464 3.423808 3.908803 5.307605 18 H 6.163096 5.330142 3.921458 3.424107 4.602675 19 H 4.897699 4.623483 3.453626 2.168147 2.691977 20 C 2.512840 1.506056 2.519514 3.842182 4.320001 21 O 3.283998 2.408537 3.288557 4.614107 5.115265 22 H 3.061284 2.222406 3.155892 4.433976 4.887207 23 H 2.179239 2.733470 4.136266 4.922151 4.626212 24 H 3.424175 4.620566 5.866079 6.152633 5.308134 25 H 3.921077 5.329662 6.163934 5.850522 4.603518 26 H 3.453031 4.623889 4.899647 4.088850 2.693421 11 12 13 14 15 11 H 0.000000 12 C 2.693656 0.000000 13 C 4.057080 1.369040 0.000000 14 C 4.852656 2.421851 1.424897 0.000000 15 C 4.616020 2.812580 2.429263 1.370098 0.000000 16 H 5.570639 3.898190 3.413887 2.130009 1.085830 17 H 5.920263 3.397349 2.175415 1.086485 2.130665 18 H 4.757616 2.134193 1.086434 2.176544 3.403639 19 H 2.455272 1.087383 2.138960 3.415390 3.899940 20 C 5.407988 4.994628 5.177334 4.299295 2.929480 21 O 6.189141 5.696941 5.773198 4.792094 3.473339 22 H 5.952677 5.545932 5.682388 4.765943 3.450815 23 H 5.571030 6.329813 6.962499 6.437579 5.125565 24 H 5.921597 7.562020 8.503113 8.300690 7.112149 25 H 4.759481 7.074515 8.278315 8.499272 7.581459 26 H 2.457745 5.047025 6.366589 6.906848 6.302019 16 17 18 19 20 16 H 0.000000 17 H 2.451394 0.000000 18 H 4.297724 2.494567 0.000000 19 H 4.985529 4.303523 2.471511 0.000000 20 C 2.563543 4.928339 6.232968 5.956331 0.000000 21 O 2.908194 5.290181 6.792397 6.673413 1.212304 22 H 2.997724 5.319044 6.711162 6.500545 1.114065 23 H 5.031708 7.243447 8.048100 7.040423 2.547975 24 H 7.243185 9.233013 9.549315 7.992106 4.913216 25 H 8.048228 9.549492 9.202650 7.163403 6.221407 26 H 7.041364 7.992888 7.163950 4.912770 5.950586 21 22 23 24 25 21 O 0.000000 22 H 2.016304 0.000000 23 H 2.895036 2.787381 0.000000 24 H 5.275158 5.105912 2.450774 0.000000 25 H 6.779495 6.546119 4.297154 2.494610 0.000000 26 H 6.666056 6.411876 4.985369 4.303566 2.471285 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9604840 0.4460521 0.3084501 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7653969633 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002437 -0.004824 0.004760 Rot= 1.000000 -0.000500 0.000709 -0.000322 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.836025268 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133716 -0.000139867 -0.000212081 2 6 0.000070416 -0.000021653 0.000051925 3 6 -0.000031256 0.000024949 -0.000003492 4 6 -0.000098857 -0.000019725 -0.000051610 5 6 0.000340527 -0.000126547 0.000104746 6 6 0.000739044 -0.001314356 0.000065492 7 6 -0.002619326 0.003455765 -0.003916127 8 6 -0.000229272 -0.000995202 0.000828484 9 6 -0.000128493 0.000004648 -0.000090743 10 6 0.000003509 0.000166982 -0.000026298 11 1 0.000006811 -0.000031169 0.000000277 12 6 0.000017479 0.000011294 0.000052909 13 6 0.000017582 0.000023722 0.000001407 14 6 0.000047877 0.000001694 -0.000132092 15 6 -0.000152221 -0.000101746 0.000348881 16 1 0.000253609 -0.000010175 -0.000124709 17 1 -0.000009351 0.000009073 -0.000006051 18 1 0.000014345 -0.000000930 -0.000009765 19 1 -0.000018098 -0.000012818 -0.000018566 20 6 0.006101816 0.000177432 0.010087239 21 8 -0.002379277 -0.000590750 -0.003735680 22 1 -0.001596969 -0.000539933 -0.003361665 23 1 -0.000197440 0.000034610 0.000173433 24 1 -0.000004281 0.000030211 -0.000009453 25 1 -0.000010485 -0.000005308 0.000006289 26 1 -0.000003972 -0.000030203 -0.000022753 ------------------------------------------------------------------- Cartesian Forces: Max 0.010087239 RMS 0.001648255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004642386 RMS 0.000685607 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00887 0.01346 0.01426 0.01642 0.01737 Eigenvalues --- 0.01829 0.01899 0.01991 0.02057 0.02075 Eigenvalues --- 0.02152 0.02154 0.02174 0.02202 0.02231 Eigenvalues --- 0.02400 0.02470 0.02486 0.02554 0.02615 Eigenvalues --- 0.02783 0.04752 0.12615 0.13389 0.14191 Eigenvalues --- 0.14665 0.15192 0.15437 0.15770 0.15796 Eigenvalues --- 0.15991 0.16023 0.18339 0.19545 0.20667 Eigenvalues --- 0.21299 0.21578 0.21956 0.22726 0.23134 Eigenvalues --- 0.24251 0.24507 0.24809 0.29190 0.31419 Eigenvalues --- 0.32831 0.33423 0.35012 0.35137 0.35141 Eigenvalues --- 0.35181 0.35194 0.35234 0.35280 0.35489 Eigenvalues --- 0.36018 0.36376 0.37745 0.38864 0.39261 Eigenvalues --- 0.40606 0.41625 0.43453 0.45861 0.46337 Eigenvalues --- 0.48037 0.49166 0.49717 0.50121 0.51917 Eigenvalues --- 0.849531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.73233094D-04 EMin= 8.87370198D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02545426 RMS(Int)= 0.00136697 Iteration 2 RMS(Cart)= 0.00131531 RMS(Int)= 0.00023979 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00023979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023979 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70162 0.00000 0.00000 0.00052 0.00052 2.70214 R2 2.73000 0.00024 0.00000 -0.00026 -0.00025 2.72975 R3 2.64364 0.00004 0.00000 0.00026 0.00021 2.64385 R4 2.58755 -0.00009 0.00000 -0.00035 -0.00035 2.58720 R5 2.05486 -0.00001 0.00000 -0.00005 -0.00005 2.05482 R6 2.69234 -0.00003 0.00000 0.00050 0.00049 2.69284 R7 2.05303 0.00001 0.00000 0.00004 0.00004 2.05308 R8 2.58950 -0.00003 0.00000 -0.00034 -0.00034 2.58916 R9 2.05314 -0.00001 0.00000 -0.00007 -0.00007 2.05307 R10 2.70591 0.00020 0.00000 0.00029 0.00030 2.70620 R11 2.05289 -0.00026 0.00000 -0.00033 -0.00033 2.05257 R12 2.66243 0.00019 0.00000 -0.00013 -0.00008 2.66235 R13 2.66280 -0.00026 0.00000 -0.00156 -0.00151 2.66129 R14 2.84603 0.00031 0.00000 0.00096 0.00096 2.84700 R15 2.73083 -0.00019 0.00000 0.00010 0.00010 2.73093 R16 2.70620 -0.00016 0.00000 0.00028 0.00028 2.70648 R17 2.64351 -0.00017 0.00000 -0.00002 -0.00007 2.64344 R18 2.70201 0.00001 0.00000 -0.00067 -0.00067 2.70134 R19 2.05623 -0.00000 0.00000 -0.00014 -0.00014 2.05609 R20 2.58711 0.00007 0.00000 0.00076 0.00075 2.58786 R21 2.05486 0.00001 0.00000 0.00005 0.00005 2.05490 R22 2.69266 0.00002 0.00000 -0.00047 -0.00047 2.69219 R23 2.05306 -0.00001 0.00000 -0.00004 -0.00004 2.05302 R24 2.58911 -0.00001 0.00000 0.00009 0.00009 2.58920 R25 2.05316 0.00001 0.00000 0.00005 0.00005 2.05321 R26 2.05192 0.00028 0.00000 0.00079 0.00079 2.05271 R27 2.29092 -0.00035 0.00000 -0.00124 -0.00124 2.28968 R28 2.10528 0.00007 0.00000 -0.00008 -0.00008 2.10520 A1 2.07460 -0.00003 0.00000 -0.00018 -0.00016 2.07444 A2 2.12668 -0.00023 0.00000 -0.00071 -0.00072 2.12596 A3 2.08190 0.00026 0.00000 0.00089 0.00088 2.08278 A4 2.11271 0.00006 0.00000 -0.00005 -0.00005 2.11267 A5 2.06486 -0.00006 0.00000 -0.00037 -0.00037 2.06449 A6 2.10561 -0.00001 0.00000 0.00042 0.00042 2.10603 A7 2.09753 -0.00000 0.00000 0.00003 0.00003 2.09756 A8 2.09927 -0.00001 0.00000 0.00018 0.00018 2.09945 A9 2.08637 0.00001 0.00000 -0.00021 -0.00020 2.08617 A10 2.10599 0.00008 0.00000 0.00015 0.00015 2.10614 A11 2.08486 -0.00004 0.00000 -0.00031 -0.00031 2.08455 A12 2.09231 -0.00005 0.00000 0.00017 0.00017 2.09248 A13 2.11216 -0.00003 0.00000 -0.00031 -0.00029 2.11187 A14 2.09012 -0.00004 0.00000 0.00149 0.00148 2.09160 A15 2.08073 0.00007 0.00000 -0.00120 -0.00121 2.07952 A16 2.06334 -0.00008 0.00000 0.00036 0.00034 2.06367 A17 2.07866 -0.00037 0.00000 -0.00068 -0.00059 2.07808 A18 2.14117 0.00046 0.00000 0.00032 0.00026 2.14143 A19 2.11840 -0.00006 0.00000 0.00062 0.00026 2.11866 A20 2.07795 -0.00049 0.00000 0.00477 0.00417 2.08212 A21 2.08680 0.00056 0.00000 -0.00499 -0.00557 2.08123 A22 2.07719 0.00044 0.00000 0.00102 0.00110 2.07829 A23 2.14283 -0.00048 0.00000 -0.00142 -0.00149 2.14134 A24 2.06313 0.00004 0.00000 0.00046 0.00042 2.06356 A25 2.08294 -0.00024 0.00000 -0.00055 -0.00057 2.08237 A26 2.07482 0.00001 0.00000 -0.00087 -0.00085 2.07397 A27 2.12543 0.00022 0.00000 0.00142 0.00142 2.12684 A28 2.12660 -0.00002 0.00000 -0.00042 -0.00049 2.12611 A29 2.07835 0.00001 0.00000 0.00007 0.00010 2.07844 A30 2.07823 0.00001 0.00000 0.00038 0.00040 2.07863 A31 2.11254 -0.00005 0.00000 0.00051 0.00051 2.11304 A32 2.06465 0.00005 0.00000 0.00065 0.00065 2.06531 A33 2.10599 -0.00000 0.00000 -0.00116 -0.00116 2.10484 A34 2.09736 0.00001 0.00000 0.00041 0.00040 2.09776 A35 2.09937 0.00001 0.00000 -0.00066 -0.00065 2.09872 A36 2.08644 -0.00002 0.00000 0.00025 0.00026 2.08670 A37 2.10673 -0.00010 0.00000 -0.00087 -0.00087 2.10586 A38 2.08455 0.00004 0.00000 0.00095 0.00095 2.08550 A39 2.09189 0.00006 0.00000 -0.00009 -0.00009 2.09179 A40 2.11176 0.00007 0.00000 0.00038 0.00040 2.11215 A41 2.07957 -0.00007 0.00000 -0.00017 -0.00018 2.07939 A42 2.09170 -0.00001 0.00000 -0.00026 -0.00027 2.09143 A43 2.17123 0.00009 0.00000 0.00411 0.00257 2.17380 A44 2.01093 0.00067 0.00000 0.00135 -0.00019 2.01074 A45 2.09614 -0.00004 0.00000 0.00404 0.00250 2.09864 D1 -0.00142 -0.00001 0.00000 -0.00142 -0.00142 -0.00285 D2 3.13749 0.00001 0.00000 0.00031 0.00031 3.13779 D3 -3.14078 -0.00004 0.00000 -0.00551 -0.00554 3.13686 D4 -0.00187 -0.00002 0.00000 -0.00379 -0.00381 -0.00568 D5 -0.00471 0.00004 0.00000 0.00210 0.00212 -0.00259 D6 3.13236 0.00005 0.00000 0.00290 0.00289 3.13525 D7 3.13471 0.00007 0.00000 0.00609 0.00613 3.14084 D8 -0.01141 0.00009 0.00000 0.00689 0.00690 -0.00451 D9 3.12874 0.00021 0.00000 0.01060 0.01060 3.13935 D10 -0.00740 0.00002 0.00000 0.00429 0.00430 -0.00310 D11 -0.01061 0.00018 0.00000 0.00649 0.00647 -0.00414 D12 3.13643 -0.00002 0.00000 0.00018 0.00017 3.13660 D13 0.00526 -0.00002 0.00000 0.00044 0.00043 0.00570 D14 3.14082 -0.00000 0.00000 0.00066 0.00066 3.14148 D15 -3.13358 -0.00004 0.00000 -0.00133 -0.00134 -3.13492 D16 0.00197 -0.00002 0.00000 -0.00110 -0.00111 0.00086 D17 -0.00283 0.00001 0.00000 -0.00019 -0.00018 -0.00301 D18 3.13159 -0.00001 0.00000 0.00051 0.00052 3.13211 D19 -3.13842 -0.00001 0.00000 -0.00041 -0.00041 -3.13883 D20 -0.00401 -0.00002 0.00000 0.00029 0.00029 -0.00372 D21 -0.00353 0.00002 0.00000 0.00095 0.00096 -0.00258 D22 3.11820 -0.00004 0.00000 -0.00038 -0.00039 3.11782 D23 -3.13792 0.00004 0.00000 0.00025 0.00025 -3.13767 D24 -0.01618 -0.00002 0.00000 -0.00109 -0.00109 -0.01727 D25 0.00720 -0.00004 0.00000 -0.00190 -0.00192 0.00528 D26 -3.12970 -0.00006 0.00000 -0.00273 -0.00272 -3.13242 D27 -3.11465 0.00002 0.00000 -0.00061 -0.00062 -3.11527 D28 0.03164 0.00000 0.00000 -0.00143 -0.00142 0.03022 D29 0.03713 -0.00041 0.00000 -0.02379 -0.02379 0.01334 D30 -3.11220 0.00047 0.00000 0.03618 0.03635 -3.07586 D31 -3.10920 -0.00039 0.00000 -0.02296 -0.02299 -3.13218 D32 0.02465 0.00049 0.00000 0.03702 0.03716 0.06181 D33 -0.04022 0.00044 0.00000 0.02687 0.02687 -0.01335 D34 3.11106 0.00039 0.00000 0.01986 0.01985 3.13091 D35 3.10916 -0.00044 0.00000 -0.03345 -0.03329 3.07587 D36 -0.02275 -0.00049 0.00000 -0.04045 -0.04031 -0.06306 D37 -1.57080 -0.00464 0.00000 0.00000 0.00001 -1.57079 D38 1.46449 0.00314 0.00000 0.10341 0.10343 1.56792 D39 1.56319 -0.00378 0.00000 0.05889 0.05887 1.62207 D40 -1.68470 0.00400 0.00000 0.16230 0.16229 -1.52240 D41 0.01766 -0.00018 0.00000 -0.01315 -0.01313 0.00454 D42 -3.12614 -0.00011 0.00000 -0.00995 -0.00996 -3.13610 D43 -3.13317 -0.00013 0.00000 -0.00648 -0.00643 -3.13960 D44 0.00621 -0.00006 0.00000 -0.00328 -0.00326 0.00295 D45 3.12532 0.00011 0.00000 0.00864 0.00863 3.13395 D46 -0.03550 0.00007 0.00000 0.00567 0.00567 -0.02983 D47 -0.00667 0.00006 0.00000 0.00168 0.00167 -0.00500 D48 3.11570 0.00002 0.00000 -0.00128 -0.00129 3.11441 D49 0.00747 -0.00013 0.00000 -0.00334 -0.00335 0.00412 D50 -3.13957 0.00007 0.00000 0.00296 0.00295 -3.13661 D51 -3.13184 -0.00020 0.00000 -0.00663 -0.00661 -3.13845 D52 0.00431 -0.00001 0.00000 -0.00032 -0.00031 0.00399 D53 -0.00073 0.00003 0.00000 0.00301 0.00300 0.00226 D54 -3.13999 -0.00001 0.00000 0.00178 0.00178 -3.13820 D55 3.13859 0.00010 0.00000 0.00628 0.00625 -3.13835 D56 -0.00066 0.00007 0.00000 0.00506 0.00503 0.00437 D57 -0.00449 0.00002 0.00000 -0.00102 -0.00103 -0.00552 D58 -3.14070 -0.00001 0.00000 -0.00136 -0.00136 3.14112 D59 3.13470 0.00005 0.00000 0.00023 0.00022 3.13492 D60 -0.00150 0.00002 0.00000 -0.00011 -0.00012 -0.00162 D61 0.00415 -0.00003 0.00000 -0.00068 -0.00067 0.00348 D62 -3.13113 -0.00001 0.00000 0.00095 0.00095 -3.13017 D63 3.14040 0.00000 0.00000 -0.00034 -0.00034 3.14005 D64 0.00512 0.00002 0.00000 0.00128 0.00128 0.00640 D65 0.00157 -0.00001 0.00000 0.00030 0.00031 0.00188 D66 -3.12066 0.00003 0.00000 0.00329 0.00329 -3.11737 D67 3.13682 -0.00003 0.00000 -0.00132 -0.00132 3.13551 D68 0.01459 0.00001 0.00000 0.00166 0.00166 0.01625 Item Value Threshold Converged? Maximum Force 0.003737 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.186923 0.001800 NO RMS Displacement 0.025359 0.001200 NO Predicted change in Energy=-4.589870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036265 0.050949 0.010190 2 6 0 0.005316 0.102400 1.438571 3 6 0 1.196452 0.192562 2.107497 4 6 0 2.422659 0.243841 1.383358 5 6 0 2.428022 0.200344 0.013933 6 6 0 1.205868 0.099300 -0.725612 7 6 0 1.170488 0.041112 -2.132820 8 6 0 -0.048284 -0.046823 -2.832928 9 6 0 -1.284988 -0.094515 -2.086779 10 6 0 -1.243935 -0.046831 -0.689347 11 1 0 -2.176834 -0.087695 -0.130915 12 6 0 -2.518628 -0.190617 -2.802556 13 6 0 -2.539734 -0.239995 -4.170938 14 6 0 -1.321984 -0.189151 -4.908581 15 6 0 -0.117337 -0.094663 -4.262670 16 1 0 0.801458 -0.034060 -4.838934 17 1 0 -1.352670 -0.218379 -5.994264 18 1 0 -3.484993 -0.313439 -4.701397 19 1 0 -3.444501 -0.222714 -2.233184 20 6 0 2.465424 0.004893 -2.901958 21 8 0 3.059397 0.985467 -3.294074 22 1 0 2.871324 -1.013481 -3.099961 23 1 0 3.368942 0.262674 -0.525095 24 1 0 3.360334 0.324285 1.926165 25 1 0 1.213703 0.230963 3.193123 26 1 0 -0.935348 0.068992 1.982992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429912 0.000000 3 C 2.436872 1.369087 0.000000 4 C 2.822960 2.422107 1.424988 0.000000 5 C 2.468814 2.812240 2.428958 1.370126 0.000000 6 C 1.444520 2.474879 2.834660 2.439103 1.432060 7 C 2.459439 3.757156 4.243100 3.737985 2.493049 8 C 2.844824 4.274441 5.100438 4.895621 3.781243 9 C 2.444944 3.759223 4.881794 5.089497 4.276257 10 C 1.399064 2.472030 3.719562 4.221908 3.746861 11 H 2.149691 2.694662 4.058091 4.853687 4.616129 12 C 3.759258 4.944018 6.169058 6.490527 5.705682 13 C 4.881991 6.169369 7.318808 7.463889 6.510426 14 C 5.089698 6.490999 7.464153 7.334734 6.200435 15 C 4.276109 5.705965 6.510574 6.200306 4.985501 16 H 4.921687 6.329260 6.961342 6.436026 5.123570 17 H 6.152960 7.562675 8.503260 8.300364 7.111075 18 H 5.850261 7.074912 8.278466 8.499126 7.580373 19 H 4.089461 5.048635 6.368078 6.908010 6.301987 20 C 3.839423 4.990174 5.171088 4.292185 2.922674 21 O 4.623269 5.701329 5.768556 4.778474 3.458029 22 H 4.388636 5.482470 5.601550 4.677853 3.371383 23 H 3.453519 3.898161 3.413967 2.130258 1.086171 24 H 3.909291 3.397518 2.175458 1.086437 2.131009 25 H 3.424308 2.134286 1.086441 2.176463 3.403345 26 H 2.168092 1.087363 2.139005 3.415603 3.899578 6 7 8 9 10 6 C 0.000000 7 C 1.408855 0.000000 8 C 2.456630 1.408292 0.000000 9 C 2.845120 2.459650 1.445147 0.000000 10 C 2.454426 2.814389 2.454490 1.398848 0.000000 11 H 3.439667 3.902407 3.439952 2.149614 1.088033 12 C 4.274298 3.756570 2.474712 1.429489 2.472078 13 C 5.100483 4.242487 2.834592 2.437062 3.719931 14 C 4.895965 3.737685 2.439448 2.823630 4.222355 15 C 3.781438 2.492627 1.432208 2.469394 3.747019 16 H 4.135305 2.732194 2.178597 3.454166 4.626323 17 H 5.865640 4.620001 3.424164 3.910033 5.308803 18 H 6.162905 5.328864 3.920871 3.424058 4.603256 19 H 4.899224 4.623613 3.453248 2.168263 2.693855 20 C 2.516322 1.506567 2.515187 3.839269 4.319452 21 O 3.289052 2.410041 3.306956 4.636551 5.135067 22 H 3.106374 2.222695 3.087044 4.375610 4.866295 23 H 2.178483 2.732594 4.135131 4.921941 4.626166 24 H 3.424071 4.620711 5.865608 6.152896 5.308288 25 H 3.920954 5.329500 6.163040 5.850364 4.603339 26 H 3.452863 4.623335 4.898304 4.088034 2.692589 11 12 13 14 15 11 H 0.000000 12 C 2.695381 0.000000 13 C 4.059147 1.369436 0.000000 14 C 4.854601 2.422251 1.424646 0.000000 15 C 4.616598 2.811999 2.428485 1.370147 0.000000 16 H 5.571224 3.897988 3.413530 2.130237 1.086249 17 H 5.922430 3.398121 2.175799 1.086510 2.130673 18 H 4.759363 2.134137 1.086414 2.176460 3.403152 19 H 2.458606 1.087407 2.138643 3.415253 3.899388 20 C 5.407200 4.988875 5.169321 4.290530 2.920976 21 O 6.210908 5.721812 5.798355 4.814859 3.492349 22 H 5.929268 5.460507 5.569992 4.640523 3.335898 23 H 5.570797 6.328964 6.961128 6.436139 5.123603 24 H 5.921279 7.562283 8.503169 8.300691 7.111357 25 H 4.758835 7.075040 8.278857 8.499636 7.580669 26 H 2.456511 5.047340 6.367133 6.907236 6.301129 16 17 18 19 20 16 H 0.000000 17 H 2.451332 0.000000 18 H 4.297747 2.495464 0.000000 19 H 4.985347 4.303661 2.470212 0.000000 20 C 2.553854 4.918337 6.224690 5.951997 0.000000 21 O 2.919643 5.310989 6.818853 6.699693 1.211646 22 H 2.875350 5.181824 6.592224 6.423882 1.114022 23 H 5.028840 7.241328 8.046728 7.041035 2.555832 24 H 7.241741 9.232556 9.549333 7.994071 4.920737 25 H 8.046994 9.549673 9.203127 7.165856 6.226389 26 H 7.040297 7.993332 7.164356 4.914985 5.952486 21 22 23 24 25 21 O 0.000000 22 H 2.017138 0.000000 23 H 2.878453 2.916527 0.000000 24 H 5.270543 5.224050 2.452050 0.000000 25 H 6.786721 6.625651 4.297814 2.494377 0.000000 26 H 6.681717 6.441965 4.985472 4.303636 2.471653 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9576085 0.4463224 0.3080357 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5930408140 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002557 0.009052 0.005384 Rot= 0.999999 0.000615 0.000682 0.000537 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.836488301 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277385 -0.000008472 0.000214260 2 6 -0.000051813 -0.000035035 -0.000119766 3 6 0.000117517 0.000087796 -0.000020469 4 6 -0.000123173 -0.000114288 0.000057630 5 6 0.000042019 0.000105000 -0.000049771 6 6 0.000208560 0.000201502 -0.000048048 7 6 0.000425095 -0.000429325 -0.000028776 8 6 -0.000464494 -0.000193838 -0.000133055 9 6 0.000178351 0.000095940 -0.000147490 10 6 0.000181863 0.000040915 0.000000954 11 1 -0.000034568 -0.000011218 0.000013403 12 6 -0.000214095 -0.000058017 -0.000249876 13 6 -0.000088383 0.000012726 0.000235869 14 6 0.000122565 -0.000037007 -0.000062066 15 6 0.000119944 0.000175041 0.000228971 16 1 -0.000035478 -0.000005559 -0.000031508 17 1 -0.000064877 -0.000063489 0.000026659 18 1 0.000008252 0.000039976 -0.000035217 19 1 0.000036995 -0.000006192 0.000046574 20 6 -0.000370044 -0.000040319 0.000338131 21 8 0.000414391 0.000313017 -0.000108612 22 1 -0.000098046 -0.000068727 -0.000218265 23 1 -0.000047792 0.000003300 0.000072478 24 1 0.000030805 0.000028997 -0.000009086 25 1 -0.000018655 -0.000009586 -0.000006528 26 1 0.000002445 -0.000023137 0.000033604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464494 RMS 0.000158148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491262 RMS 0.000083362 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.63D-04 DEPred=-4.59D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.6864D+00 6.6522D-01 Trust test= 1.01D+00 RLast= 2.22D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00904 0.01354 0.01437 0.01643 0.01737 Eigenvalues --- 0.01829 0.01898 0.01992 0.02057 0.02077 Eigenvalues --- 0.02150 0.02154 0.02176 0.02203 0.02230 Eigenvalues --- 0.02398 0.02474 0.02486 0.02552 0.02613 Eigenvalues --- 0.02783 0.04532 0.12617 0.13390 0.14187 Eigenvalues --- 0.14662 0.15190 0.15437 0.15770 0.15799 Eigenvalues --- 0.15992 0.16025 0.18292 0.19585 0.20689 Eigenvalues --- 0.21315 0.21570 0.21952 0.22729 0.23125 Eigenvalues --- 0.24251 0.24503 0.24805 0.29177 0.31431 Eigenvalues --- 0.32836 0.33421 0.35012 0.35137 0.35141 Eigenvalues --- 0.35181 0.35194 0.35235 0.35280 0.35490 Eigenvalues --- 0.36018 0.36367 0.37745 0.38856 0.39261 Eigenvalues --- 0.40605 0.41626 0.43456 0.45867 0.46326 Eigenvalues --- 0.48040 0.49170 0.49717 0.50126 0.51940 Eigenvalues --- 0.850191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.95051403D-06 EMin= 9.04426767D-03 Quartic linear search produced a step of 0.06184. Iteration 1 RMS(Cart)= 0.00249196 RMS(Int)= 0.00001766 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00001594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001594 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70214 -0.00008 0.00003 -0.00022 -0.00019 2.70196 R2 2.72975 0.00024 -0.00002 0.00065 0.00063 2.73038 R3 2.64385 -0.00009 0.00001 -0.00025 -0.00024 2.64361 R4 2.58720 0.00003 -0.00002 0.00007 0.00005 2.58725 R5 2.05482 0.00002 -0.00000 0.00004 0.00004 2.05485 R6 2.69284 -0.00008 0.00003 -0.00023 -0.00020 2.69264 R7 2.05308 -0.00001 0.00000 -0.00002 -0.00002 2.05306 R8 2.58916 0.00002 -0.00002 0.00009 0.00007 2.58923 R9 2.05307 0.00002 -0.00000 0.00007 0.00007 2.05314 R10 2.70620 0.00000 0.00002 -0.00011 -0.00009 2.70611 R11 2.05257 -0.00008 -0.00002 -0.00016 -0.00018 2.05239 R12 2.66235 0.00013 -0.00001 0.00024 0.00024 2.66259 R13 2.66129 0.00036 -0.00009 0.00113 0.00104 2.66233 R14 2.84700 -0.00006 0.00006 -0.00082 -0.00076 2.84624 R15 2.73093 -0.00013 0.00001 -0.00048 -0.00047 2.73046 R16 2.70648 -0.00017 0.00002 -0.00051 -0.00050 2.70599 R17 2.64344 0.00002 -0.00000 0.00011 0.00010 2.64354 R18 2.70134 0.00013 -0.00004 0.00033 0.00029 2.70163 R19 2.05609 0.00004 -0.00001 0.00012 0.00011 2.05619 R20 2.58786 -0.00020 0.00005 -0.00036 -0.00032 2.58754 R21 2.05490 -0.00001 0.00000 -0.00003 -0.00003 2.05487 R22 2.69219 0.00009 -0.00003 0.00019 0.00016 2.69235 R23 2.05302 0.00001 -0.00000 0.00002 0.00002 2.05305 R24 2.58920 0.00006 0.00001 0.00021 0.00021 2.58942 R25 2.05321 -0.00002 0.00000 -0.00006 -0.00006 2.05315 R26 2.05271 -0.00001 0.00005 -0.00007 -0.00002 2.05269 R27 2.28968 0.00049 -0.00008 0.00071 0.00063 2.29031 R28 2.10520 0.00007 -0.00000 0.00029 0.00028 2.10548 A1 2.07444 0.00001 -0.00001 0.00011 0.00010 2.07454 A2 2.12596 -0.00001 -0.00004 0.00004 -0.00001 2.12595 A3 2.08278 -0.00000 0.00005 -0.00015 -0.00009 2.08269 A4 2.11267 -0.00000 -0.00000 -0.00007 -0.00008 2.11259 A5 2.06449 0.00003 -0.00002 0.00024 0.00021 2.06470 A6 2.10603 -0.00003 0.00003 -0.00016 -0.00014 2.10589 A7 2.09756 0.00002 0.00000 0.00000 0.00000 2.09756 A8 2.09945 -0.00003 0.00001 -0.00011 -0.00010 2.09935 A9 2.08617 0.00001 -0.00001 0.00011 0.00010 2.08627 A10 2.10614 0.00004 0.00001 0.00021 0.00022 2.10636 A11 2.08455 0.00000 -0.00002 0.00007 0.00005 2.08460 A12 2.09248 -0.00005 0.00001 -0.00029 -0.00028 2.09219 A13 2.11187 -0.00000 -0.00002 -0.00008 -0.00009 2.11178 A14 2.09160 -0.00004 0.00009 -0.00016 -0.00007 2.09154 A15 2.07952 0.00004 -0.00007 0.00024 0.00017 2.07969 A16 2.06367 -0.00006 0.00002 -0.00018 -0.00016 2.06352 A17 2.07808 -0.00005 -0.00004 0.00001 -0.00002 2.07806 A18 2.14143 0.00011 0.00002 0.00017 0.00018 2.14161 A19 2.11866 -0.00010 0.00002 -0.00037 -0.00038 2.11828 A20 2.08212 0.00009 0.00026 0.00056 0.00078 2.08290 A21 2.08123 0.00001 -0.00034 -0.00020 -0.00058 2.08065 A22 2.07829 0.00006 0.00007 0.00023 0.00031 2.07859 A23 2.14134 -0.00004 -0.00009 -0.00023 -0.00033 2.14101 A24 2.06356 -0.00002 0.00003 -0.00000 0.00002 2.06358 A25 2.08237 -0.00002 -0.00003 -0.00015 -0.00018 2.08219 A26 2.07397 0.00010 -0.00005 0.00042 0.00037 2.07434 A27 2.12684 -0.00008 0.00009 -0.00028 -0.00019 2.12666 A28 2.12611 0.00011 -0.00003 0.00041 0.00037 2.12649 A29 2.07844 -0.00005 0.00001 -0.00016 -0.00015 2.07829 A30 2.07863 -0.00006 0.00002 -0.00025 -0.00022 2.07841 A31 2.11304 -0.00006 0.00003 -0.00035 -0.00032 2.11273 A32 2.06531 -0.00003 0.00004 -0.00031 -0.00027 2.06504 A33 2.10484 0.00009 -0.00007 0.00066 0.00058 2.10542 A34 2.09776 -0.00003 0.00002 -0.00011 -0.00008 2.09768 A35 2.09872 0.00005 -0.00004 0.00036 0.00032 2.09904 A36 2.08670 -0.00002 0.00002 -0.00026 -0.00024 2.08646 A37 2.10586 0.00004 -0.00005 0.00025 0.00020 2.10606 A38 2.08550 -0.00009 0.00006 -0.00059 -0.00053 2.08497 A39 2.09179 0.00005 -0.00001 0.00034 0.00033 2.09213 A40 2.11215 -0.00002 0.00002 -0.00022 -0.00020 2.11196 A41 2.07939 0.00006 -0.00001 0.00045 0.00044 2.07983 A42 2.09143 -0.00004 -0.00002 -0.00019 -0.00021 2.09122 A43 2.17380 0.00023 0.00016 0.00151 0.00157 2.17537 A44 2.01074 -0.00012 -0.00001 -0.00111 -0.00122 2.00952 A45 2.09864 -0.00012 0.00015 -0.00040 -0.00035 2.09829 D1 -0.00285 0.00002 -0.00009 0.00137 0.00129 -0.00156 D2 3.13779 0.00001 0.00002 0.00110 0.00112 3.13892 D3 3.13686 0.00003 -0.00034 0.00151 0.00117 3.13803 D4 -0.00568 0.00002 -0.00024 0.00124 0.00100 -0.00468 D5 -0.00259 -0.00003 0.00013 -0.00165 -0.00152 -0.00411 D6 3.13525 -0.00002 0.00018 -0.00079 -0.00061 3.13464 D7 3.14084 -0.00004 0.00038 -0.00178 -0.00140 3.13943 D8 -0.00451 -0.00003 0.00043 -0.00093 -0.00050 -0.00501 D9 3.13935 -0.00002 0.00066 -0.00041 0.00024 3.13959 D10 -0.00310 -0.00001 0.00027 -0.00033 -0.00006 -0.00316 D11 -0.00414 -0.00001 0.00040 -0.00027 0.00012 -0.00401 D12 3.13660 0.00000 0.00001 -0.00019 -0.00018 3.13642 D13 0.00570 -0.00002 0.00003 -0.00080 -0.00078 0.00492 D14 3.14148 -0.00000 0.00004 -0.00024 -0.00020 3.14128 D15 -3.13492 -0.00001 -0.00008 -0.00053 -0.00061 -3.13553 D16 0.00086 0.00000 -0.00007 0.00004 -0.00003 0.00083 D17 -0.00301 0.00001 -0.00001 0.00055 0.00054 -0.00247 D18 3.13211 -0.00001 0.00003 -0.00068 -0.00065 3.13146 D19 -3.13883 0.00000 -0.00003 -0.00001 -0.00004 -3.13887 D20 -0.00372 -0.00002 0.00002 -0.00124 -0.00122 -0.00494 D21 -0.00258 -0.00002 0.00006 -0.00088 -0.00082 -0.00340 D22 3.11782 -0.00001 -0.00002 -0.00046 -0.00049 3.11733 D23 -3.13767 0.00000 0.00002 0.00035 0.00037 -3.13730 D24 -0.01727 0.00002 -0.00007 0.00077 0.00070 -0.01657 D25 0.00528 0.00003 -0.00012 0.00144 0.00132 0.00659 D26 -3.13242 0.00002 -0.00017 0.00055 0.00038 -3.13204 D27 -3.11527 0.00001 -0.00004 0.00103 0.00099 -3.11428 D28 0.03022 0.00000 -0.00009 0.00014 0.00005 0.03027 D29 0.01334 0.00005 -0.00147 0.00132 -0.00015 0.01318 D30 -3.07586 -0.00003 0.00225 0.00146 0.00372 -3.07214 D31 -3.13218 0.00006 -0.00142 0.00222 0.00079 -3.13139 D32 0.06181 -0.00002 0.00230 0.00235 0.00466 0.06647 D33 -0.01335 -0.00003 0.00166 -0.00052 0.00114 -0.01221 D34 3.13091 -0.00005 0.00123 -0.00137 -0.00015 3.13076 D35 3.07587 0.00004 -0.00206 -0.00064 -0.00269 3.07318 D36 -0.06306 0.00003 -0.00249 -0.00149 -0.00397 -0.06703 D37 -1.57079 0.00016 0.00000 0.00000 -0.00000 -1.57079 D38 1.56792 0.00026 0.00640 0.00073 0.00712 1.57505 D39 1.62207 0.00009 0.00364 0.00014 0.00378 1.62585 D40 -1.52240 0.00019 0.01004 0.00087 0.01091 -1.51150 D41 0.00454 -0.00000 -0.00081 -0.00068 -0.00149 0.00305 D42 -3.13610 0.00001 -0.00062 0.00021 -0.00040 -3.13651 D43 -3.13960 0.00001 -0.00040 0.00013 -0.00026 -3.13986 D44 0.00295 0.00002 -0.00020 0.00102 0.00082 0.00377 D45 3.13395 -0.00003 0.00053 -0.00104 -0.00050 3.13345 D46 -0.02983 0.00001 0.00035 0.00070 0.00105 -0.02878 D47 -0.00500 -0.00004 0.00010 -0.00188 -0.00178 -0.00678 D48 3.11441 -0.00000 -0.00008 -0.00014 -0.00022 3.11419 D49 0.00412 0.00002 -0.00021 0.00108 0.00087 0.00499 D50 -3.13661 0.00001 0.00018 0.00099 0.00117 -3.13544 D51 -3.13845 0.00001 -0.00041 0.00016 -0.00025 -3.13870 D52 0.00399 0.00000 -0.00002 0.00008 0.00006 0.00405 D53 0.00226 -0.00001 0.00019 -0.00034 -0.00015 0.00211 D54 -3.13820 -0.00001 0.00011 -0.00029 -0.00018 -3.13838 D55 -3.13835 0.00001 0.00039 0.00057 0.00096 -3.13739 D56 0.00437 0.00001 0.00031 0.00062 0.00093 0.00530 D57 -0.00552 0.00001 -0.00006 0.00044 0.00038 -0.00515 D58 3.14112 0.00001 -0.00008 0.00069 0.00061 -3.14145 D59 3.13492 0.00001 0.00001 0.00039 0.00040 3.13532 D60 -0.00162 0.00001 -0.00001 0.00064 0.00063 -0.00099 D61 0.00348 -0.00003 -0.00004 -0.00128 -0.00132 0.00215 D62 -3.13017 -0.00003 0.00006 -0.00129 -0.00123 -3.13140 D63 3.14005 -0.00003 -0.00002 -0.00153 -0.00155 3.13850 D64 0.00640 -0.00003 0.00008 -0.00153 -0.00146 0.00495 D65 0.00188 0.00004 0.00002 0.00202 0.00204 0.00392 D66 -3.11737 0.00000 0.00020 0.00026 0.00046 -3.11691 D67 3.13551 0.00005 -0.00008 0.00202 0.00194 3.13744 D68 0.01625 0.00000 0.00010 0.00026 0.00036 0.01661 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.014735 0.001800 NO RMS Displacement 0.002491 0.001200 NO Predicted change in Energy=-3.576679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036076 0.050644 0.010443 2 6 0 0.005102 0.100732 1.438787 3 6 0 1.196008 0.192281 2.107986 4 6 0 2.422198 0.245439 1.384159 5 6 0 2.428155 0.203037 0.014664 6 6 0 1.206444 0.100258 -0.725279 7 6 0 1.171333 0.042643 -2.132645 8 6 0 -0.047991 -0.046121 -2.832794 9 6 0 -1.284583 -0.093805 -2.086944 10 6 0 -1.243405 -0.047128 -0.689429 11 1 0 -2.176385 -0.089109 -0.131103 12 6 0 -2.518504 -0.190219 -2.802497 13 6 0 -2.539487 -0.239700 -4.170709 14 6 0 -1.321528 -0.189118 -4.908186 15 6 0 -0.116847 -0.093222 -4.262308 16 1 0 0.801771 -0.032432 -4.838817 17 1 0 -1.352538 -0.219614 -5.993793 18 1 0 -3.484562 -0.312807 -4.701567 19 1 0 -3.444070 -0.222442 -2.232663 20 6 0 2.465451 0.002821 -2.902192 21 8 0 3.063675 0.980896 -3.295114 22 1 0 2.863527 -1.017602 -3.106273 23 1 0 3.369137 0.267269 -0.523844 24 1 0 3.359677 0.327586 1.927122 25 1 0 1.212918 0.229810 3.193638 26 1 0 -0.935531 0.065322 1.983172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429814 0.000000 3 C 2.436756 1.369112 0.000000 4 C 2.822792 2.422040 1.424884 0.000000 5 C 2.468943 2.812433 2.429053 1.370164 0.000000 6 C 1.444855 2.475157 2.834778 2.439029 1.432011 7 C 2.459822 3.757471 4.243342 3.738141 2.493243 8 C 2.844908 4.274434 5.100557 4.895869 3.781718 9 C 2.445132 3.759243 4.881866 5.089585 4.276599 10 C 1.398937 2.471828 3.719353 4.221612 3.746823 11 H 2.149531 2.694341 4.057799 4.853339 4.616100 12 C 3.759401 4.943857 6.169015 6.490641 5.706179 13 C 4.881946 6.169057 7.318644 7.463929 6.510824 14 C 5.089478 6.490610 7.463921 7.334707 6.200674 15 C 4.275935 5.705696 6.510433 6.200324 4.985708 16 H 4.921810 6.329354 6.961608 6.436491 5.124143 17 H 6.152802 7.562345 8.503151 8.300547 7.111528 18 H 5.850401 7.074794 8.278458 8.499265 7.580841 19 H 4.089074 5.047849 6.367382 6.907490 6.301947 20 C 3.839709 4.990691 5.171969 4.293429 2.923957 21 O 4.626071 5.704329 5.770926 4.779956 3.458841 22 H 4.388937 5.484417 5.606508 4.685512 3.379313 23 H 3.453675 3.898254 3.413890 2.130175 1.086077 24 H 3.909155 3.397515 2.175427 1.086473 2.130901 25 H 3.424152 2.134241 1.086432 2.176423 3.403439 26 H 2.168154 1.087382 2.138961 3.415495 3.899792 6 7 8 9 10 6 C 0.000000 7 C 1.408982 0.000000 8 C 2.456960 1.408843 0.000000 9 C 2.845525 2.460128 1.444897 0.000000 10 C 2.454541 2.814585 2.454186 1.398900 0.000000 11 H 3.439831 3.902658 3.439628 2.149569 1.088091 12 C 4.274863 3.757369 2.474897 1.429640 2.472126 13 C 5.100840 4.243066 2.834615 2.436831 3.719707 14 C 4.896028 3.737873 2.439179 2.823093 4.221868 15 C 3.781416 2.492655 1.431946 2.468971 3.746561 16 H 4.135524 2.732321 2.178626 3.453903 4.626054 17 H 5.865830 4.620300 3.424012 3.909465 5.308290 18 H 6.163362 5.329452 3.920900 3.424050 4.603327 19 H 4.899350 4.624091 3.453202 2.168217 2.693554 20 C 2.516653 1.506164 2.514876 3.838844 4.319077 21 O 3.290727 2.410936 3.309225 4.639182 5.137837 22 H 3.108805 2.221620 3.081477 4.370269 4.863110 23 H 2.178465 2.732955 4.135968 4.922476 4.626209 24 H 3.423933 4.620795 5.865889 6.153003 5.308024 25 H 3.921063 5.329733 6.163109 5.850367 4.603089 26 H 3.453257 4.623780 4.898334 4.088155 2.692625 11 12 13 14 15 11 H 0.000000 12 C 2.695110 0.000000 13 C 4.058687 1.369267 0.000000 14 C 4.853999 2.422123 1.424730 0.000000 15 C 4.616121 2.812190 2.428793 1.370260 0.000000 16 H 5.570924 3.898169 3.413698 2.130202 1.086239 17 H 5.921731 3.397751 2.175520 1.086478 2.130951 18 H 4.759255 2.134189 1.086426 2.176398 3.403333 19 H 2.457918 1.087392 2.138829 3.415365 3.899561 20 C 5.406849 4.988688 5.168884 4.289762 2.920171 21 O 6.214024 5.724937 5.801030 4.816735 3.493553 22 H 5.925744 5.453723 5.561539 4.631194 3.327690 23 H 5.570822 6.329761 6.961931 6.436854 5.124271 24 H 5.920971 7.562435 8.503264 8.300728 7.111423 25 H 4.758464 7.074855 8.278562 8.499322 7.580485 26 H 2.456364 5.047151 6.366787 6.906848 6.300905 16 17 18 19 20 16 H 0.000000 17 H 2.451542 0.000000 18 H 4.297686 2.494807 0.000000 19 H 4.985510 4.303558 2.470888 0.000000 20 C 2.553349 4.917776 6.224149 5.951592 0.000000 21 O 2.919942 5.312912 6.821377 6.702803 1.211979 22 H 2.867595 5.172017 6.583307 6.417262 1.114171 23 H 5.029928 7.242349 8.047549 7.041284 2.557952 24 H 7.242266 9.232838 9.549514 7.993580 4.922132 25 H 8.047244 9.549474 9.202989 7.164972 6.227319 26 H 7.040405 7.992939 7.164236 4.914148 5.952929 21 22 23 24 25 21 O 0.000000 22 H 2.017354 0.000000 23 H 2.877935 2.928391 0.000000 24 H 5.271260 5.233618 2.451726 0.000000 25 H 6.789208 6.630945 4.297715 2.494433 0.000000 26 H 6.685225 6.442672 4.985587 4.303572 2.471460 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9570776 0.4463577 0.3079621 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5407750107 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000460 0.000750 0.000159 Rot= 1.000000 0.000098 0.000049 0.000165 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.836491941 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094678 -0.000026455 0.000053674 2 6 -0.000015038 0.000006962 -0.000048254 3 6 0.000050291 -0.000006135 -0.000001447 4 6 -0.000018869 0.000013104 0.000015194 5 6 -0.000001077 0.000001779 0.000014833 6 6 0.000034104 0.000360788 -0.000092159 7 6 0.000077403 -0.000496378 0.000284927 8 6 -0.000037816 0.000016738 -0.000000276 9 6 0.000081778 -0.000025233 -0.000013613 10 6 0.000036591 0.000012071 0.000010166 11 1 -0.000007550 0.000002643 0.000000717 12 6 -0.000050164 0.000000053 -0.000057414 13 6 -0.000032301 -0.000014276 0.000056730 14 6 0.000074356 0.000025746 -0.000016548 15 6 -0.000008499 -0.000018948 0.000009792 16 1 -0.000024560 0.000002525 -0.000014256 17 1 -0.000018890 -0.000008683 0.000001961 18 1 0.000007327 0.000002075 -0.000013393 19 1 0.000014896 0.000007355 0.000018949 20 6 -0.000309129 0.000178758 -0.000601018 21 8 0.000219384 -0.000052888 0.000392230 22 1 0.000023951 0.000025441 -0.000015275 23 1 -0.000003643 -0.000007922 0.000012302 24 1 0.000007332 0.000004190 -0.000004248 25 1 -0.000008021 -0.000005805 -0.000000740 26 1 0.000002822 0.000002494 0.000007166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601018 RMS 0.000124951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481281 RMS 0.000055739 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 46 out of 61 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= -3.64D-06 DEPred=-3.58D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 1.6864D+00 5.2159D-02 Trust test= 1.02D+00 RLast= 1.74D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00893 0.01354 0.01430 0.01644 0.01728 Eigenvalues --- 0.01830 0.01894 0.01994 0.02057 0.02079 Eigenvalues --- 0.02152 0.02159 0.02181 0.02204 0.02232 Eigenvalues --- 0.02407 0.02484 0.02490 0.02558 0.02614 Eigenvalues --- 0.02784 0.04595 0.12621 0.13292 0.14137 Eigenvalues --- 0.14696 0.15184 0.15402 0.15720 0.15789 Eigenvalues --- 0.15989 0.16021 0.18391 0.19381 0.20742 Eigenvalues --- 0.21295 0.21588 0.21944 0.22810 0.23145 Eigenvalues --- 0.24220 0.24514 0.24803 0.29046 0.31543 Eigenvalues --- 0.32927 0.33333 0.35008 0.35135 0.35140 Eigenvalues --- 0.35156 0.35188 0.35228 0.35280 0.35428 Eigenvalues --- 0.36022 0.36277 0.37771 0.38584 0.39284 Eigenvalues --- 0.40594 0.41634 0.43436 0.45869 0.46292 Eigenvalues --- 0.48033 0.49137 0.49650 0.50124 0.51519 Eigenvalues --- 0.858591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.57354261D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04094 -0.04094 Iteration 1 RMS(Cart)= 0.00018491 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70196 -0.00003 -0.00001 -0.00006 -0.00007 2.70189 R2 2.73038 0.00005 0.00003 0.00015 0.00017 2.73055 R3 2.64361 -0.00004 -0.00001 -0.00010 -0.00011 2.64350 R4 2.58725 0.00003 0.00000 0.00005 0.00005 2.58729 R5 2.05485 0.00000 0.00000 0.00000 0.00000 2.05486 R6 2.69264 -0.00003 -0.00001 -0.00005 -0.00006 2.69258 R7 2.05306 -0.00000 -0.00000 -0.00000 -0.00000 2.05306 R8 2.58923 -0.00000 0.00000 -0.00001 -0.00001 2.58923 R9 2.05314 0.00000 0.00000 0.00001 0.00001 2.05315 R10 2.70611 0.00002 -0.00000 0.00003 0.00003 2.70613 R11 2.05239 -0.00001 -0.00001 -0.00001 -0.00002 2.05237 R12 2.66259 -0.00002 0.00001 -0.00011 -0.00010 2.66249 R13 2.66233 0.00002 0.00004 0.00002 0.00006 2.66239 R14 2.84624 0.00005 -0.00003 0.00017 0.00013 2.84637 R15 2.73046 -0.00004 -0.00002 -0.00009 -0.00011 2.73035 R16 2.70599 0.00001 -0.00002 0.00002 0.00000 2.70599 R17 2.64354 0.00000 0.00000 0.00001 0.00001 2.64355 R18 2.70163 0.00003 0.00001 0.00008 0.00009 2.70172 R19 2.05619 0.00001 0.00000 0.00002 0.00002 2.05622 R20 2.58754 -0.00003 -0.00001 -0.00006 -0.00008 2.58747 R21 2.05487 -0.00000 -0.00000 -0.00001 -0.00001 2.05486 R22 2.69235 0.00003 0.00001 0.00008 0.00008 2.69243 R23 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 R24 2.58942 -0.00002 0.00001 -0.00005 -0.00004 2.58938 R25 2.05315 -0.00000 -0.00000 -0.00000 -0.00001 2.05314 R26 2.05269 -0.00001 -0.00000 -0.00003 -0.00003 2.05266 R27 2.29031 -0.00006 0.00003 -0.00010 -0.00007 2.29024 R28 2.10548 -0.00001 0.00001 -0.00003 -0.00002 2.10546 A1 2.07454 -0.00001 0.00000 -0.00002 -0.00002 2.07452 A2 2.12595 0.00002 -0.00000 0.00010 0.00010 2.12606 A3 2.08269 -0.00001 -0.00000 -0.00008 -0.00009 2.08260 A4 2.11259 0.00001 -0.00000 0.00003 0.00003 2.11262 A5 2.06470 0.00000 0.00001 0.00003 0.00004 2.06474 A6 2.10589 -0.00001 -0.00001 -0.00006 -0.00007 2.10582 A7 2.09756 0.00001 0.00000 0.00001 0.00001 2.09757 A8 2.09935 -0.00001 -0.00000 -0.00005 -0.00005 2.09929 A9 2.08627 0.00001 0.00000 0.00004 0.00004 2.08631 A10 2.10636 -0.00000 0.00001 -0.00002 -0.00001 2.10635 A11 2.08460 0.00001 0.00000 0.00006 0.00006 2.08466 A12 2.09219 -0.00001 -0.00001 -0.00003 -0.00005 2.09215 A13 2.11178 0.00001 -0.00000 0.00006 0.00005 2.11183 A14 2.09154 -0.00001 -0.00000 -0.00008 -0.00008 2.09145 A15 2.07969 0.00000 0.00001 0.00002 0.00003 2.07972 A16 2.06352 -0.00002 -0.00001 -0.00006 -0.00006 2.06345 A17 2.07806 -0.00000 -0.00000 0.00002 0.00002 2.07808 A18 2.14161 0.00002 0.00001 0.00003 0.00004 2.14165 A19 2.11828 0.00000 -0.00002 0.00005 0.00003 2.11831 A20 2.08290 0.00002 0.00003 0.00014 0.00017 2.08308 A21 2.08065 -0.00002 -0.00002 -0.00020 -0.00023 2.08042 A22 2.07859 -0.00001 0.00001 -0.00009 -0.00007 2.07852 A23 2.14101 0.00002 -0.00001 0.00013 0.00011 2.14112 A24 2.06358 -0.00001 0.00000 -0.00004 -0.00004 2.06354 A25 2.08219 0.00002 -0.00001 0.00008 0.00008 2.08226 A26 2.07434 0.00001 0.00002 0.00006 0.00007 2.07441 A27 2.12666 -0.00003 -0.00001 -0.00014 -0.00015 2.12651 A28 2.12649 0.00001 0.00002 0.00002 0.00003 2.12652 A29 2.07829 0.00000 -0.00001 0.00001 0.00001 2.07830 A30 2.07841 -0.00001 -0.00001 -0.00003 -0.00004 2.07837 A31 2.11273 -0.00001 -0.00001 -0.00002 -0.00003 2.11269 A32 2.06504 -0.00002 -0.00001 -0.00016 -0.00017 2.06487 A33 2.10542 0.00003 0.00002 0.00018 0.00021 2.10563 A34 2.09768 -0.00001 -0.00000 -0.00003 -0.00004 2.09765 A35 2.09904 0.00002 0.00001 0.00013 0.00014 2.09918 A36 2.08646 -0.00001 -0.00001 -0.00010 -0.00011 2.08635 A37 2.10606 0.00000 0.00001 0.00002 0.00003 2.10609 A38 2.08497 -0.00002 -0.00002 -0.00013 -0.00015 2.08482 A39 2.09213 0.00002 0.00001 0.00011 0.00012 2.09225 A40 2.11196 0.00000 -0.00001 0.00001 0.00001 2.11196 A41 2.07983 0.00002 0.00002 0.00017 0.00019 2.08002 A42 2.09122 -0.00003 -0.00001 -0.00019 -0.00020 2.09102 A43 2.17537 0.00002 0.00006 0.00000 0.00007 2.17544 A44 2.00952 0.00003 -0.00005 0.00020 0.00015 2.00967 A45 2.09829 -0.00005 -0.00001 -0.00020 -0.00022 2.09807 D1 -0.00156 0.00000 0.00005 -0.00015 -0.00010 -0.00166 D2 3.13892 -0.00000 0.00005 -0.00008 -0.00003 3.13888 D3 3.13803 0.00001 0.00005 0.00000 0.00005 3.13808 D4 -0.00468 0.00001 0.00004 0.00008 0.00012 -0.00456 D5 -0.00411 -0.00000 -0.00006 0.00015 0.00008 -0.00403 D6 3.13464 -0.00001 -0.00003 0.00019 0.00016 3.13480 D7 3.13943 -0.00001 -0.00006 -0.00000 -0.00006 3.13937 D8 -0.00501 -0.00002 -0.00002 0.00004 0.00002 -0.00499 D9 3.13959 -0.00002 0.00001 0.00007 0.00008 3.13967 D10 -0.00316 -0.00000 -0.00000 0.00001 0.00001 -0.00316 D11 -0.00401 -0.00001 0.00001 0.00022 0.00023 -0.00379 D12 3.13642 0.00001 -0.00001 0.00017 0.00016 3.13658 D13 0.00492 0.00000 -0.00003 0.00019 0.00016 0.00508 D14 3.14128 0.00000 -0.00001 0.00014 0.00013 3.14141 D15 -3.13553 0.00001 -0.00002 0.00011 0.00009 -3.13544 D16 0.00083 0.00000 -0.00000 0.00006 0.00006 0.00089 D17 -0.00247 -0.00001 0.00002 -0.00023 -0.00021 -0.00268 D18 3.13146 -0.00000 -0.00003 -0.00006 -0.00008 3.13138 D19 -3.13887 -0.00000 -0.00000 -0.00018 -0.00018 -3.13905 D20 -0.00494 0.00000 -0.00005 -0.00000 -0.00005 -0.00499 D21 -0.00340 0.00000 -0.00003 0.00023 0.00019 -0.00321 D22 3.11733 0.00001 -0.00002 0.00029 0.00027 3.11760 D23 -3.13730 -0.00000 0.00002 0.00006 0.00007 -3.13723 D24 -0.01657 0.00000 0.00003 0.00012 0.00015 -0.01642 D25 0.00659 0.00000 0.00005 -0.00019 -0.00014 0.00646 D26 -3.13204 0.00001 0.00002 -0.00023 -0.00022 -3.13226 D27 -3.11428 -0.00000 0.00004 -0.00025 -0.00021 -3.11449 D28 0.03027 0.00000 0.00000 -0.00029 -0.00029 0.02998 D29 0.01318 0.00006 -0.00001 -0.00022 -0.00023 0.01295 D30 -3.07214 -0.00007 0.00015 0.00005 0.00020 -3.07194 D31 -3.13139 0.00005 0.00003 -0.00018 -0.00015 -3.13154 D32 0.06647 -0.00007 0.00019 0.00009 0.00028 0.06676 D33 -0.01221 -0.00006 0.00005 0.00015 0.00020 -0.01201 D34 3.13076 -0.00005 -0.00001 0.00033 0.00032 3.13108 D35 3.07318 0.00007 -0.00011 -0.00011 -0.00022 3.07296 D36 -0.06703 0.00008 -0.00016 0.00007 -0.00010 -0.06713 D37 -1.57079 0.00048 -0.00000 0.00000 -0.00000 -1.57080 D38 1.57505 0.00006 0.00029 -0.00009 0.00020 1.57525 D39 1.62585 0.00036 0.00015 0.00026 0.00041 1.62626 D40 -1.51150 -0.00006 0.00045 0.00017 0.00061 -1.51089 D41 0.00305 0.00002 -0.00006 0.00010 0.00004 0.00309 D42 -3.13651 0.00001 -0.00002 -0.00017 -0.00018 -3.13669 D43 -3.13986 0.00001 -0.00001 -0.00006 -0.00007 -3.13993 D44 0.00377 -0.00000 0.00003 -0.00033 -0.00030 0.00347 D45 3.13345 -0.00001 -0.00002 0.00012 0.00010 3.13355 D46 -0.02878 -0.00001 0.00004 -0.00013 -0.00009 -0.02886 D47 -0.00678 0.00000 -0.00007 0.00029 0.00022 -0.00656 D48 3.11419 0.00000 -0.00001 0.00004 0.00003 3.11422 D49 0.00499 0.00001 0.00004 -0.00029 -0.00026 0.00473 D50 -3.13544 -0.00001 0.00005 -0.00024 -0.00019 -3.13563 D51 -3.13870 0.00002 -0.00001 -0.00001 -0.00002 -3.13873 D52 0.00405 0.00001 0.00000 0.00004 0.00004 0.00410 D53 0.00211 0.00000 -0.00001 0.00028 0.00027 0.00238 D54 -3.13838 0.00001 -0.00001 0.00032 0.00031 -3.13807 D55 -3.13739 -0.00001 0.00004 0.00000 0.00004 -3.13735 D56 0.00530 -0.00001 0.00004 0.00004 0.00008 0.00538 D57 -0.00515 -0.00000 0.00002 -0.00018 -0.00016 -0.00531 D58 -3.14145 0.00000 0.00002 0.00001 0.00004 -3.14142 D59 3.13532 -0.00001 0.00002 -0.00021 -0.00020 3.13512 D60 -0.00099 -0.00000 0.00003 -0.00003 0.00000 -0.00099 D61 0.00215 0.00000 -0.00005 0.00013 0.00007 0.00223 D62 -3.13140 -0.00000 -0.00005 -0.00008 -0.00013 -3.13154 D63 3.13850 -0.00000 -0.00006 -0.00006 -0.00012 3.13838 D64 0.00495 -0.00001 -0.00006 -0.00027 -0.00033 0.00461 D65 0.00392 -0.00000 0.00008 -0.00019 -0.00011 0.00381 D66 -3.11691 -0.00000 0.00002 0.00006 0.00008 -3.11683 D67 3.13744 0.00000 0.00008 0.00002 0.00010 3.13754 D68 0.01661 0.00000 0.00001 0.00027 0.00029 0.01690 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-7.745534D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4298 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4449 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.3989 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3691 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4249 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3702 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.432 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0861 -DE/DX = 0.0 ! ! R12 R(6,7) 1.409 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4088 -DE/DX = 0.0 ! ! R14 R(7,20) 1.5062 -DE/DX = 0.0001 ! ! R15 R(8,9) 1.4449 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4319 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3989 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4296 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3693 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4247 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3703 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0862 -DE/DX = 0.0 ! ! R27 R(20,21) 1.212 -DE/DX = -0.0001 ! ! R28 R(20,22) 1.1142 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8624 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.8082 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.3293 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0425 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2988 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6586 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1815 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.2837 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5342 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6858 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4389 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8739 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9958 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.8362 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.1574 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.2307 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0638 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.7053 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.3686 -DE/DX = 0.0 ! ! A20 A(6,7,20) 119.3416 -DE/DX = 0.0 ! ! A21 A(8,7,20) 119.2125 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.0946 -DE/DX = 0.0 ! ! A23 A(7,8,15) 122.6709 -DE/DX = 0.0 ! ! A24 A(9,8,15) 118.2344 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3006 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.851 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.8484 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.8387 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0774 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0839 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0503 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3179 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6317 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1883 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.2659 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5451 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.6685 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4599 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.87 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0062 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.1653 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.818 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.6393 -DE/DX = 0.0 ! ! A44 A(7,20,22) 115.1371 -DE/DX = 0.0 ! ! A45 A(21,20,22) 120.2231 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0894 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.8466 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7959 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) -0.2681 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2355 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.6014 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 179.8763 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) -0.2868 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) 179.8853 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -0.1812 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.2299 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) 179.7036 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.2819 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9821 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.6526 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.0476 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1416 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.4194 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.8441 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.2831 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1949 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.61 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.754 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.9491 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.3777 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.4528 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) -178.4351 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.7344 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 0.7553 -DE/DX = 0.0001 ! ! D30 D(1,6,7,20) -176.0206 -DE/DX = -0.0001 ! ! D31 D(5,6,7,8) -179.4156 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) 3.8086 -DE/DX = -0.0001 ! ! D33 D(6,7,8,9) -0.6997 -DE/DX = -0.0001 ! ! D34 D(6,7,8,15) 179.3795 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) 176.0802 -DE/DX = 0.0001 ! ! D36 D(20,7,8,15) -3.8406 -DE/DX = 0.0001 ! ! D37 D(6,7,20,21) -89.9999 -DE/DX = 0.0005 ! ! D38 D(6,7,20,22) 90.2435 -DE/DX = 0.0001 ! ! D39 D(8,7,20,21) 93.1541 -DE/DX = 0.0004 ! ! D40 D(8,7,20,22) -86.6025 -DE/DX = -0.0001 ! ! D41 D(7,8,9,10) 0.1748 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) -179.7085 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) -179.9009 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) 0.2158 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.5333 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) -1.6487 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -0.3882 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.4298 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.286 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) -179.6474 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.8343 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) 0.2322 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.1208 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.816 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.7594 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.3038 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.2948 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9921 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.6406 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.0567 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.1235 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.416 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.8229 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.2834 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.2246 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.5858 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.7622 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.9518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00851188 RMS(Int)= 0.00576421 Iteration 2 RMS(Cart)= 0.00017327 RMS(Int)= 0.00576129 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00576129 Iteration 1 RMS(Cart)= 0.00361808 RMS(Int)= 0.00246009 Iteration 2 RMS(Cart)= 0.00154302 RMS(Int)= 0.00274453 Iteration 3 RMS(Cart)= 0.00065873 RMS(Int)= 0.00301128 Iteration 4 RMS(Cart)= 0.00028136 RMS(Int)= 0.00314461 Iteration 5 RMS(Cart)= 0.00012020 RMS(Int)= 0.00320458 Iteration 6 RMS(Cart)= 0.00005136 RMS(Int)= 0.00323072 Iteration 7 RMS(Cart)= 0.00002194 RMS(Int)= 0.00324198 Iteration 8 RMS(Cart)= 0.00000938 RMS(Int)= 0.00324680 Iteration 9 RMS(Cart)= 0.00000401 RMS(Int)= 0.00324887 Iteration 10 RMS(Cart)= 0.00000171 RMS(Int)= 0.00324975 Iteration 11 RMS(Cart)= 0.00000073 RMS(Int)= 0.00325013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035898 0.046333 0.008067 2 6 0 0.006612 0.102288 1.436116 3 6 0 1.198104 0.197923 2.103803 4 6 0 2.423545 0.249880 1.378617 5 6 0 2.428306 0.201358 0.009317 6 6 0 1.206023 0.093597 -0.728942 7 6 0 1.169106 0.027022 -2.135657 8 6 0 -0.050838 -0.053837 -2.835438 9 6 0 -1.286637 -0.099189 -2.088301 10 6 0 -1.243900 -0.052735 -0.690663 11 1 0 -2.176501 -0.091973 -0.131480 12 6 0 -2.521680 -0.190770 -2.802639 13 6 0 -2.544305 -0.237319 -4.170913 14 6 0 -1.326980 -0.188120 -4.909680 15 6 0 -0.121304 -0.097225 -4.264965 16 1 0 0.796781 -0.038245 -4.842476 17 1 0 -1.359429 -0.216273 -5.995306 18 1 0 -3.490110 -0.306429 -4.701006 19 1 0 -3.446619 -0.220867 -2.231680 20 6 0 2.462125 0.004039 -2.907888 21 8 0 3.095942 0.989750 -3.217809 22 1 0 2.868847 -1.011709 -3.118122 23 1 0 3.368773 0.263606 -0.530307 24 1 0 3.361454 0.335501 1.920313 25 1 0 1.215935 0.240066 3.189271 26 1 0 -0.933465 0.068745 1.981583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429776 0.000000 3 C 2.436771 1.369163 0.000000 4 C 2.822888 2.422118 1.424886 0.000000 5 C 2.469076 2.812503 2.429049 1.370167 0.000000 6 C 1.444917 2.475103 2.834676 2.438972 1.431997 7 C 2.459261 3.756943 4.243003 3.738102 2.493370 8 C 2.845309 4.274792 5.100916 4.896231 3.782051 9 C 2.445462 3.759601 4.882208 5.089874 4.276814 10 C 1.399038 2.472044 3.719578 4.221807 3.746950 11 H 2.149600 2.694638 4.058139 4.853625 4.616288 12 C 3.759707 4.944207 6.169364 6.490941 5.706419 13 C 4.882257 6.169382 7.318956 7.464193 6.511038 14 C 5.089803 6.490911 7.464183 7.334914 6.200839 15 C 4.276296 5.706005 6.510696 6.200545 4.985896 16 H 4.922223 6.329678 6.961869 6.436720 5.124371 17 H 6.153144 7.562643 8.503417 8.300779 7.111740 18 H 5.850760 7.075194 8.278838 8.499565 7.581071 19 H 4.089117 5.047966 6.367516 6.907581 6.301990 20 C 3.839884 4.990949 5.172271 4.293722 2.924067 21 O 4.593989 5.656020 5.705114 4.703897 3.388457 22 H 4.396596 5.493129 5.614543 4.691541 3.383265 23 H 3.453815 3.898328 3.413891 2.130172 1.086069 24 H 3.909259 3.397617 2.175472 1.086480 2.130884 25 H 3.424131 2.134244 1.086432 2.176439 3.403447 26 H 2.168154 1.087384 2.138975 3.415537 3.899862 6 7 8 9 10 6 C 0.000000 7 C 1.408774 0.000000 8 C 2.457390 1.408721 0.000000 9 C 2.845765 2.459440 1.444808 0.000000 10 C 2.454588 2.813711 2.454274 1.399063 0.000000 11 H 3.439893 3.901790 3.439664 2.149664 1.088103 12 C 4.275143 3.756886 2.474851 1.429684 2.472289 13 C 5.101140 4.242824 2.834525 2.436817 3.719847 14 C 4.896329 3.737905 2.439067 2.823068 4.222006 15 C 3.781755 2.492900 1.431920 2.468982 3.746710 16 H 4.135943 2.733085 2.178738 3.453957 4.626244 17 H 5.866188 4.620559 3.423968 3.909436 5.308420 18 H 6.163682 5.329212 3.920809 3.424101 4.603549 19 H 4.899407 4.623374 3.453079 2.168152 2.693505 20 C 2.516669 1.506243 2.514673 3.838697 4.319020 21 O 3.251053 2.410518 3.337290 4.654952 5.129081 22 H 3.113658 2.221108 3.085772 4.377359 4.871025 23 H 2.178496 2.733433 4.136198 4.922581 4.626288 24 H 3.423880 4.620871 5.866216 6.153267 5.308221 25 H 3.920962 5.329394 6.163458 5.850703 4.603304 26 H 3.453255 4.623225 4.898750 4.088629 2.692959 11 12 13 14 15 11 H 0.000000 12 C 2.695180 0.000000 13 C 4.058746 1.369253 0.000000 14 C 4.854083 2.422176 1.424807 0.000000 15 C 4.616228 2.812286 2.428869 1.370246 0.000000 16 H 5.571065 3.898253 3.413719 2.130103 1.086221 17 H 5.921782 3.397735 2.175496 1.086476 2.131010 18 H 4.759424 2.134252 1.086427 2.176390 3.403344 19 H 2.457774 1.087388 2.138940 3.415497 3.899648 20 C 5.406894 4.988721 5.168928 4.289687 2.919934 21 O 6.204370 5.755317 5.850341 4.879759 3.553692 22 H 5.934769 5.461799 5.568686 4.636049 3.330546 23 H 5.570956 6.329880 6.961998 6.436852 5.124306 24 H 5.921278 7.562704 8.503478 8.300868 7.111577 25 H 4.758808 7.075193 8.278865 8.499574 7.580739 26 H 2.456828 5.047628 6.367235 6.907267 6.301310 16 17 18 19 20 16 H 0.000000 17 H 2.451520 0.000000 18 H 4.297601 2.494623 0.000000 19 H 4.985584 4.303634 2.471190 0.000000 20 C 2.552996 4.917820 6.224208 5.951562 0.000000 21 O 2.997075 5.386958 6.874303 6.726303 1.212189 22 H 2.866093 5.175831 6.590849 6.426221 1.114166 23 H 5.030016 7.242402 8.047605 7.041232 2.557788 24 H 7.242413 9.232996 9.549758 7.993651 4.922417 25 H 8.047490 9.549722 9.203368 7.165094 6.227684 26 H 7.040807 7.993337 7.164787 4.914407 5.953246 21 22 23 24 25 21 O 0.000000 22 H 2.016767 0.000000 23 H 2.797211 2.927993 0.000000 24 H 5.186409 5.238651 2.451686 0.000000 25 H 6.719161 6.639448 4.297735 2.494517 0.000000 26 H 6.642141 6.452282 4.985660 4.303631 2.471392 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9590309 0.4461637 0.3081256 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6617367133 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002615 -0.004220 0.004782 Rot= 1.000000 -0.000343 0.000728 -0.000081 Ang= -0.09 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) = -652.836309302 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174719 -0.000176110 -0.000174624 2 6 0.000046035 -0.000024902 0.000030467 3 6 0.000000690 0.000038169 -0.000011389 4 6 -0.000166036 -0.000035190 -0.000024973 5 6 0.000358456 -0.000085134 0.000102603 6 6 0.000641106 0.000303184 0.000098372 7 6 -0.001495200 0.001532083 -0.003357595 8 6 -0.000419356 -0.000995905 0.000858973 9 6 -0.000097018 -0.000036833 -0.000099459 10 6 0.000065995 0.000179947 -0.000049514 11 1 0.000001350 -0.000020228 -0.000001623 12 6 -0.000024206 0.000009445 0.000041373 13 6 0.000001980 0.000033416 0.000027636 14 6 0.000055529 -0.000007165 -0.000093496 15 6 -0.000141375 -0.000065091 0.000324172 16 1 0.000207203 -0.000019801 -0.000110666 17 1 -0.000015457 0.000001295 -0.000004377 18 1 0.000016164 0.000000254 -0.000013123 19 1 -0.000015635 -0.000016010 -0.000013003 20 6 0.004489601 -0.000577309 0.007712003 21 8 -0.001370806 -0.000018923 -0.002070150 22 1 -0.001700539 -0.000021574 -0.003360421 23 1 -0.000238563 0.000016718 0.000208173 24 1 -0.000002459 0.000026410 -0.000014786 25 1 -0.000022299 -0.000006792 0.000006914 26 1 -0.000000440 -0.000033954 -0.000011485 ------------------------------------------------------------------- Cartesian Forces: Max 0.007712003 RMS 0.001236351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003752688 RMS 0.000530614 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00892 0.01353 0.01430 0.01644 0.01728 Eigenvalues --- 0.01831 0.01894 0.01994 0.02057 0.02079 Eigenvalues --- 0.02152 0.02159 0.02181 0.02204 0.02232 Eigenvalues --- 0.02407 0.02484 0.02490 0.02558 0.02614 Eigenvalues --- 0.02785 0.04610 0.12622 0.13293 0.14137 Eigenvalues --- 0.14697 0.15184 0.15402 0.15720 0.15788 Eigenvalues --- 0.15989 0.16021 0.18404 0.19387 0.20740 Eigenvalues --- 0.21292 0.21595 0.21946 0.22811 0.23150 Eigenvalues --- 0.24221 0.24515 0.24804 0.29048 0.31542 Eigenvalues --- 0.32926 0.33333 0.35008 0.35135 0.35140 Eigenvalues --- 0.35156 0.35188 0.35228 0.35280 0.35430 Eigenvalues --- 0.36022 0.36277 0.37771 0.38584 0.39285 Eigenvalues --- 0.40594 0.41634 0.43438 0.45865 0.46296 Eigenvalues --- 0.48032 0.49137 0.49649 0.50122 0.51517 Eigenvalues --- 0.858591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.04571458D-04 EMin= 8.92407609D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02630949 RMS(Int)= 0.00144585 Iteration 2 RMS(Cart)= 0.00139773 RMS(Int)= 0.00025544 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00025543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025543 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70189 -0.00002 0.00000 -0.00024 -0.00024 2.70164 R2 2.73050 0.00029 0.00000 0.00182 0.00183 2.73232 R3 2.64380 -0.00006 0.00000 -0.00108 -0.00113 2.64266 R4 2.58734 -0.00013 0.00000 0.00001 0.00001 2.58735 R5 2.05486 -0.00000 0.00000 0.00002 0.00002 2.05487 R6 2.69264 -0.00008 0.00000 -0.00033 -0.00033 2.69231 R7 2.05306 0.00001 0.00000 0.00001 0.00001 2.05307 R8 2.58924 -0.00001 0.00000 -0.00025 -0.00025 2.58899 R9 2.05315 -0.00001 0.00000 0.00010 0.00010 2.05325 R10 2.70608 0.00021 0.00000 0.00043 0.00044 2.70652 R11 2.05237 -0.00031 0.00000 -0.00078 -0.00078 2.05159 R12 2.66220 0.00044 0.00000 0.00006 0.00011 2.66231 R13 2.66210 -0.00000 0.00000 0.00063 0.00068 2.66278 R14 2.84639 0.00006 0.00000 0.00034 0.00034 2.84673 R15 2.73029 -0.00018 0.00000 -0.00139 -0.00138 2.72891 R16 2.70594 -0.00015 0.00000 -0.00009 -0.00008 2.70585 R17 2.64385 -0.00026 0.00000 -0.00013 -0.00019 2.64366 R18 2.70171 0.00002 0.00000 0.00042 0.00042 2.70213 R19 2.05622 -0.00000 0.00000 0.00015 0.00015 2.05637 R20 2.58751 0.00001 0.00000 -0.00027 -0.00028 2.58723 R21 2.05486 0.00001 0.00000 -0.00007 -0.00007 2.05480 R22 2.69250 0.00001 0.00000 0.00038 0.00037 2.69286 R23 2.05305 -0.00001 0.00000 -0.00002 -0.00002 2.05303 R24 2.58939 -0.00001 0.00000 -0.00004 -0.00004 2.58935 R25 2.05314 0.00000 0.00000 -0.00004 -0.00004 2.05310 R26 2.05266 0.00023 0.00000 0.00038 0.00038 2.05304 R27 2.29070 -0.00020 0.00000 -0.00093 -0.00093 2.28978 R28 2.10547 0.00003 0.00000 -0.00007 -0.00007 2.10539 A1 2.07444 0.00003 0.00000 0.00011 0.00013 2.07457 A2 2.12619 -0.00032 0.00000 -0.00031 -0.00031 2.12587 A3 2.08256 0.00028 0.00000 0.00019 0.00018 2.08274 A4 2.11260 0.00006 0.00000 0.00013 0.00013 2.11272 A5 2.06475 -0.00004 0.00000 0.00014 0.00014 2.06489 A6 2.10583 -0.00002 0.00000 -0.00026 -0.00026 2.10557 A7 2.09761 -0.00002 0.00000 -0.00009 -0.00010 2.09751 A8 2.09927 -0.00001 0.00000 -0.00029 -0.00029 2.09898 A9 2.08629 0.00004 0.00000 0.00039 0.00039 2.08668 A10 2.10635 0.00012 0.00000 0.00045 0.00045 2.10680 A11 2.08466 -0.00005 0.00000 0.00018 0.00018 2.08484 A12 2.09215 -0.00007 0.00000 -0.00062 -0.00062 2.09153 A13 2.11171 -0.00001 0.00000 0.00018 0.00019 2.11190 A14 2.09154 -0.00006 0.00000 0.00053 0.00052 2.09206 A15 2.07977 0.00007 0.00000 -0.00070 -0.00071 2.07906 A16 2.06364 -0.00018 0.00000 -0.00076 -0.00080 2.06285 A17 2.07745 -0.00034 0.00000 -0.00018 -0.00008 2.07737 A18 2.14208 0.00052 0.00000 0.00095 0.00088 2.14297 A19 2.11932 -0.00025 0.00000 -0.00069 -0.00106 2.11826 A20 2.08307 -0.00037 0.00000 0.00629 0.00566 2.08874 A21 2.08042 0.00061 0.00000 -0.00711 -0.00769 2.07273 A22 2.07789 0.00049 0.00000 0.00120 0.00128 2.07917 A23 2.14156 -0.00045 0.00000 -0.00099 -0.00105 2.14051 A24 2.06373 -0.00004 0.00000 -0.00019 -0.00022 2.06350 A25 2.08222 -0.00020 0.00000 -0.00011 -0.00013 2.08210 A26 2.07433 0.00008 0.00000 0.00045 0.00047 2.07480 A27 2.12663 0.00012 0.00000 -0.00034 -0.00034 2.12629 A28 2.12663 0.00003 0.00000 0.00016 0.00009 2.12672 A29 2.07824 -0.00001 0.00000 -0.00000 0.00002 2.07826 A30 2.07831 -0.00002 0.00000 -0.00014 -0.00011 2.07819 A31 2.11267 -0.00006 0.00000 -0.00018 -0.00019 2.11248 A32 2.06488 0.00005 0.00000 -0.00108 -0.00108 2.06380 A33 2.10564 0.00001 0.00000 0.00127 0.00127 2.10690 A34 2.09768 -0.00001 0.00000 -0.00013 -0.00014 2.09754 A35 2.09916 0.00003 0.00000 0.00102 0.00102 2.10018 A36 2.08633 -0.00001 0.00000 -0.00090 -0.00089 2.08544 A37 2.10609 -0.00006 0.00000 -0.00025 -0.00025 2.10584 A38 2.08482 0.00001 0.00000 -0.00092 -0.00092 2.08390 A39 2.09225 0.00004 0.00000 0.00117 0.00117 2.09342 A40 2.11184 0.00008 0.00000 0.00031 0.00032 2.11217 A41 2.08007 -0.00006 0.00000 0.00180 0.00179 2.08186 A42 2.09110 -0.00003 0.00000 -0.00215 -0.00216 2.08894 A43 2.17429 -0.00004 0.00000 0.00504 0.00339 2.17768 A44 2.00868 0.00053 0.00000 0.00126 -0.00038 2.00830 A45 2.09696 -0.00005 0.00000 0.00171 0.00007 2.09703 D1 -0.00095 0.00001 0.00000 -0.00108 -0.00109 -0.00203 D2 3.13878 0.00001 0.00000 0.00095 0.00095 3.13973 D3 3.14051 0.00001 0.00000 -0.00344 -0.00348 3.13703 D4 -0.00295 0.00002 0.00000 -0.00142 -0.00145 -0.00439 D5 -0.00516 0.00002 0.00000 0.00184 0.00187 -0.00329 D6 3.13207 -0.00001 0.00000 0.00332 0.00332 3.13539 D7 3.13657 0.00001 0.00000 0.00415 0.00420 3.14078 D8 -0.00938 -0.00001 0.00000 0.00562 0.00565 -0.00373 D9 3.13456 0.00011 0.00000 0.01061 0.01062 -3.13800 D10 -0.00402 0.00001 0.00000 0.00401 0.00402 0.00001 D11 -0.00717 0.00011 0.00000 0.00823 0.00822 0.00105 D12 3.13744 0.00001 0.00000 0.00163 0.00161 3.13905 D13 0.00521 -0.00002 0.00000 0.00054 0.00053 0.00574 D14 3.14109 -0.00000 0.00000 0.00141 0.00141 -3.14068 D15 -3.13448 -0.00002 0.00000 -0.00153 -0.00155 -3.13603 D16 0.00141 -0.00001 0.00000 -0.00066 -0.00067 0.00074 D17 -0.00323 0.00000 0.00000 -0.00083 -0.00082 -0.00405 D18 3.13125 -0.00001 0.00000 -0.00025 -0.00024 3.13101 D19 -3.13916 -0.00001 0.00000 -0.00169 -0.00169 -3.14085 D20 -0.00468 -0.00002 0.00000 -0.00111 -0.00112 -0.00580 D21 -0.00311 0.00002 0.00000 0.00167 0.00168 -0.00143 D22 3.11854 -0.00001 0.00000 0.00196 0.00196 3.12050 D23 -3.13755 0.00003 0.00000 0.00108 0.00109 -3.13646 D24 -0.01590 -0.00000 0.00000 0.00138 0.00137 -0.01453 D25 0.00720 -0.00003 0.00000 -0.00217 -0.00220 0.00500 D26 -3.12986 -0.00000 0.00000 -0.00370 -0.00370 -3.13356 D27 -3.11459 0.00000 0.00000 -0.00248 -0.00249 -3.11708 D28 0.03154 0.00003 0.00000 -0.00400 -0.00399 0.02755 D29 0.02531 -0.00015 0.00000 -0.02312 -0.02312 0.00219 D30 -3.08692 0.00019 0.00000 0.03763 0.03784 -3.04908 D31 -3.12085 -0.00017 0.00000 -0.02158 -0.02160 3.14073 D32 0.05010 0.00016 0.00000 0.03917 0.03936 0.08946 D33 -0.02437 0.00019 0.00000 0.02635 0.02634 0.00197 D34 3.12040 0.00018 0.00000 0.02032 0.02028 3.14068 D35 3.08791 -0.00016 0.00000 -0.03408 -0.03386 3.05405 D36 -0.05051 -0.00017 0.00000 -0.04012 -0.03992 -0.09043 D37 -1.46608 -0.00251 0.00000 0.00000 0.00001 -1.46607 D38 1.58865 0.00341 0.00000 0.10679 0.10678 1.69543 D39 1.70421 -0.00217 0.00000 0.05928 0.05927 1.76349 D40 -1.52424 0.00375 0.00000 0.16607 0.16605 -1.35819 D41 0.00748 -0.00009 0.00000 -0.01215 -0.01213 -0.00464 D42 -3.13396 -0.00005 0.00000 -0.01064 -0.01065 3.13858 D43 -3.13715 -0.00008 0.00000 -0.00639 -0.00633 3.13971 D44 0.00459 -0.00004 0.00000 -0.00488 -0.00486 -0.00026 D45 3.13115 0.00005 0.00000 0.00783 0.00783 3.13897 D46 -0.03043 0.00004 0.00000 0.00526 0.00527 -0.02516 D47 -0.00729 0.00004 0.00000 0.00184 0.00181 -0.00548 D48 3.11432 0.00003 0.00000 -0.00073 -0.00075 3.11357 D49 0.00812 -0.00006 0.00000 -0.00496 -0.00498 0.00314 D50 -3.13649 0.00004 0.00000 0.00164 0.00162 -3.13486 D51 -3.13362 -0.00010 0.00000 -0.00651 -0.00650 -3.14012 D52 0.00495 0.00001 0.00000 0.00009 0.00010 0.00506 D53 0.00167 0.00001 0.00000 0.00497 0.00496 0.00663 D54 -3.13797 -0.00000 0.00000 0.00396 0.00396 -3.13401 D55 -3.13977 0.00005 0.00000 0.00651 0.00647 -3.13330 D56 0.00377 0.00003 0.00000 0.00550 0.00548 0.00925 D57 -0.00543 0.00002 0.00000 -0.00186 -0.00186 -0.00730 D58 -3.14110 -0.00000 0.00000 -0.00064 -0.00063 3.14145 D59 3.13416 0.00004 0.00000 -0.00082 -0.00084 3.13332 D60 -0.00150 0.00001 0.00000 0.00039 0.00039 -0.00112 D61 0.00278 -0.00002 0.00000 -0.00135 -0.00134 0.00144 D62 -3.13141 -0.00002 0.00000 -0.00147 -0.00146 -3.13287 D63 3.13849 0.00000 0.00000 -0.00255 -0.00255 3.13594 D64 0.00430 0.00001 0.00000 -0.00267 -0.00267 0.00163 D65 0.00371 -0.00001 0.00000 0.00131 0.00132 0.00503 D66 -3.11777 0.00001 0.00000 0.00385 0.00384 -3.11393 D67 3.13787 -0.00001 0.00000 0.00141 0.00142 3.13929 D68 0.01639 -0.00000 0.00000 0.00396 0.00395 0.02034 Item Value Threshold Converged? Maximum Force 0.003735 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.196131 0.001800 NO RMS Displacement 0.026162 0.001200 NO Predicted change in Energy=-4.764477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035790 0.055149 0.011761 2 6 0 0.004669 0.099398 1.440151 3 6 0 1.194991 0.191704 2.110397 4 6 0 2.421148 0.252531 1.387463 5 6 0 2.428541 0.215028 0.017961 6 6 0 1.207694 0.112161 -0.723817 7 6 0 1.172252 0.061183 -2.131281 8 6 0 -0.046499 -0.041139 -2.831057 9 6 0 -1.282594 -0.092087 -2.086190 10 6 0 -1.242093 -0.044453 -0.688625 11 1 0 -2.175316 -0.089480 -0.130765 12 6 0 -2.516467 -0.192153 -2.801858 13 6 0 -2.536657 -0.247319 -4.169700 14 6 0 -1.318149 -0.196481 -4.906780 15 6 0 -0.114359 -0.093846 -4.260353 16 1 0 0.803195 -0.030269 -4.838593 17 1 0 -1.349481 -0.232977 -5.992170 18 1 0 -3.480762 -0.323408 -4.701847 19 1 0 -3.441450 -0.222546 -2.231054 20 6 0 2.461463 -0.001445 -2.908023 21 8 0 3.132681 0.960547 -3.211751 22 1 0 2.774250 -1.023658 -3.221910 23 1 0 3.369362 0.282080 -0.519636 24 1 0 3.358266 0.335624 1.931022 25 1 0 1.210892 0.223575 3.196250 26 1 0 -0.935902 0.057699 1.984219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429648 0.000000 3 C 2.436748 1.369166 0.000000 4 C 2.822775 2.421900 1.424709 0.000000 5 C 2.469519 2.812677 2.429090 1.370035 0.000000 6 C 1.445884 2.475922 2.835358 2.439196 1.432230 7 C 2.460088 3.757637 4.243746 3.738705 2.494228 8 C 2.844469 4.273826 5.100342 4.896064 3.782638 9 C 2.444913 3.758829 4.881630 5.089473 4.277183 10 C 1.398438 2.471193 3.718827 4.221099 3.747018 11 H 2.149140 2.693656 4.057196 4.852780 4.616312 12 C 3.759171 4.943254 6.168671 6.490623 5.707037 13 C 4.881643 6.168385 7.318303 7.464030 6.511793 14 C 5.089185 6.490063 7.463734 7.334947 6.201620 15 C 4.275433 5.705020 6.510176 6.200532 4.986553 16 H 4.923122 6.330646 6.963565 6.439062 5.127186 17 H 6.152722 7.561983 8.503310 8.301346 7.113074 18 H 5.850576 7.074682 8.278567 8.499644 7.581976 19 H 4.087280 5.045506 6.365248 6.905753 6.301296 20 C 3.842475 4.995260 5.179363 4.303177 2.934166 21 O 4.609771 5.671528 5.715857 4.707476 3.388606 22 H 4.417780 5.537747 5.692509 4.795795 3.485774 23 H 3.453830 3.898115 3.413669 2.130025 1.085657 24 H 3.909200 3.397554 2.175465 1.086532 2.130431 25 H 3.423967 2.134076 1.086437 2.176527 3.403566 26 H 2.168132 1.087392 2.138827 3.415240 3.900051 6 7 8 9 10 6 C 0.000000 7 C 1.408833 0.000000 8 C 2.457024 1.409082 0.000000 9 C 2.845930 2.460039 1.444075 0.000000 10 C 2.455041 2.814512 2.453462 1.398963 0.000000 11 H 3.440513 3.902688 3.438863 2.149569 1.088182 12 C 4.275539 3.757725 2.474752 1.429907 2.472164 13 C 5.101323 4.243386 2.834671 2.436757 3.719534 14 C 4.896153 3.737898 2.439231 2.822745 4.221579 15 C 3.781183 2.492458 1.431876 2.468149 3.745860 16 H 4.137062 2.733881 2.179976 3.453992 4.626623 17 H 5.866328 4.620836 3.424499 3.909092 5.307981 18 H 6.164095 5.329752 3.920930 3.424487 4.603847 19 H 4.898810 4.623495 3.452333 2.167640 2.692206 20 C 2.521031 1.506425 2.509456 3.834265 4.317859 21 O 3.258089 2.412375 3.354920 4.676493 5.149256 22 H 3.159850 2.220980 3.012430 4.314588 4.848442 23 H 2.177928 2.733768 4.137058 4.922884 4.626089 24 H 3.423896 4.621286 5.866155 6.152927 5.307571 25 H 3.921651 5.330145 6.162754 5.849896 4.602307 26 H 3.454190 4.624031 4.897723 4.087892 2.692263 11 12 13 14 15 11 H 0.000000 12 C 2.694747 0.000000 13 C 4.058137 1.369104 0.000000 14 C 4.853504 2.422123 1.425002 0.000000 15 C 4.615307 2.811938 2.428847 1.370223 0.000000 16 H 5.571237 3.898032 3.413083 2.128938 1.086421 17 H 5.921036 3.397296 2.175084 1.086456 2.131683 18 H 4.759591 2.134725 1.086418 2.176006 3.402981 19 H 2.456016 1.087352 2.139536 3.415933 3.899250 20 C 5.405611 4.982712 5.160763 4.280015 2.910703 21 O 6.226545 5.780104 5.875202 4.901196 3.571356 22 H 5.909828 5.372107 5.450389 4.502304 3.207332 23 H 5.570703 6.330593 6.963066 6.438075 5.125485 24 H 5.920491 7.562485 8.503455 8.301056 7.111729 25 H 4.757461 7.074131 8.277867 8.498916 7.580103 26 H 2.455802 5.046498 6.366017 6.906271 6.300204 16 17 18 19 20 16 H 0.000000 17 H 2.450682 0.000000 18 H 4.296152 2.493085 0.000000 19 H 4.985303 4.303770 2.473163 0.000000 20 C 2.545148 4.908040 6.215424 5.945717 0.000000 21 O 3.009125 5.407865 6.899750 6.751346 1.211699 22 H 2.735972 5.030375 6.465736 6.344959 1.114127 23 H 5.033504 7.244404 8.048708 7.040651 2.570809 24 H 7.244995 9.233805 9.549952 7.991907 4.932974 25 H 8.049183 9.549398 9.202757 7.162328 6.235119 26 H 7.041517 7.992391 7.164149 4.911704 5.956477 21 22 23 24 25 21 O 0.000000 22 H 2.016344 0.000000 23 H 2.786362 3.059639 0.000000 24 H 5.185512 5.361103 2.451269 0.000000 25 H 6.730444 6.722533 4.297700 2.494909 0.000000 26 H 6.660826 6.483698 4.985473 4.303481 2.470882 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9558743 0.4464634 0.3076607 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4707751600 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.003079 0.008965 0.005228 Rot= 0.999999 0.000801 0.000709 0.000843 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.836767788 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570331 0.000240980 -0.000201312 2 6 0.000072282 -0.000063589 0.000211494 3 6 -0.000203120 0.000070103 0.000018619 4 6 0.000039029 -0.000109728 -0.000021412 5 6 0.000030125 0.000014638 -0.000133953 6 6 -0.000090862 0.001758542 0.000519522 7 6 0.001062023 -0.003070876 0.000088899 8 6 -0.000054531 -0.000269558 0.000031548 9 6 -0.000423538 0.000258856 -0.000167896 10 6 -0.000207812 -0.000100940 0.000003115 11 1 0.000035474 -0.000031203 -0.000021295 12 6 0.000239525 -0.000029021 0.000330804 13 6 0.000142272 0.000118260 -0.000317866 14 6 -0.000437397 -0.000203170 0.000151723 15 6 0.000072370 0.000168473 -0.000066205 16 1 0.000092523 -0.000005828 0.000108427 17 1 0.000099771 0.000051607 -0.000010700 18 1 -0.000042624 -0.000019033 0.000078083 19 1 -0.000088911 -0.000051750 -0.000102155 20 6 -0.002190053 0.000819624 -0.002223164 21 8 0.001605424 0.000449430 0.001728910 22 1 -0.000248552 -0.000070179 0.000054250 23 1 -0.000031563 0.000083184 -0.000042866 24 1 -0.000038349 -0.000022683 0.000004470 25 1 0.000008498 0.000031116 0.000002394 26 1 -0.000012333 -0.000017257 -0.000023434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003070876 RMS 0.000638738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002445390 RMS 0.000298095 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.58D-04 DEPred=-4.76D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.6864D+00 6.8045D-01 Trust test= 9.62D-01 RLast= 2.27D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00935 0.01356 0.01457 0.01647 0.01729 Eigenvalues --- 0.01828 0.01895 0.02001 0.02057 0.02081 Eigenvalues --- 0.02152 0.02159 0.02181 0.02204 0.02232 Eigenvalues --- 0.02405 0.02486 0.02499 0.02556 0.02615 Eigenvalues --- 0.02782 0.04497 0.12591 0.13292 0.14159 Eigenvalues --- 0.14688 0.15188 0.15403 0.15719 0.15791 Eigenvalues --- 0.15989 0.16024 0.18274 0.19379 0.20757 Eigenvalues --- 0.21298 0.21598 0.21942 0.22809 0.23134 Eigenvalues --- 0.24221 0.24509 0.24794 0.29047 0.31574 Eigenvalues --- 0.32934 0.33340 0.35008 0.35135 0.35140 Eigenvalues --- 0.35156 0.35188 0.35228 0.35280 0.35429 Eigenvalues --- 0.36022 0.36295 0.37773 0.38599 0.39292 Eigenvalues --- 0.40595 0.41634 0.43426 0.45886 0.46297 Eigenvalues --- 0.48034 0.49135 0.49667 0.50124 0.51512 Eigenvalues --- 0.859661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.05369909D-06 EMin= 9.35028230D-03 Quartic linear search produced a step of 0.00709. Iteration 1 RMS(Cart)= 0.00151511 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70164 0.00012 -0.00000 0.00023 0.00022 2.70187 R2 2.73232 -0.00028 0.00001 -0.00087 -0.00086 2.73147 R3 2.64266 0.00029 -0.00001 0.00063 0.00062 2.64329 R4 2.58735 -0.00015 0.00000 -0.00022 -0.00022 2.58712 R5 2.05487 -0.00000 0.00000 -0.00001 -0.00001 2.05487 R6 2.69231 0.00010 -0.00000 0.00013 0.00013 2.69244 R7 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R8 2.58899 0.00007 -0.00000 0.00020 0.00019 2.58919 R9 2.05325 -0.00003 0.00000 -0.00009 -0.00009 2.05316 R10 2.70652 -0.00011 0.00000 -0.00023 -0.00023 2.70629 R11 2.05159 -0.00000 -0.00001 -0.00007 -0.00008 2.05152 R12 2.66231 0.00031 0.00000 0.00119 0.00119 2.66350 R13 2.66278 0.00020 0.00000 0.00042 0.00042 2.66320 R14 2.84673 -0.00054 0.00000 -0.00197 -0.00197 2.84476 R15 2.72891 0.00016 -0.00001 0.00032 0.00031 2.72922 R16 2.70585 -0.00008 -0.00000 -0.00015 -0.00016 2.70570 R17 2.64366 0.00007 -0.00000 0.00011 0.00011 2.64377 R18 2.70213 -0.00015 0.00000 -0.00047 -0.00046 2.70167 R19 2.05637 -0.00004 0.00000 -0.00013 -0.00013 2.05624 R20 2.58723 0.00013 -0.00000 0.00038 0.00038 2.58761 R21 2.05480 0.00002 -0.00000 0.00006 0.00006 2.05485 R22 2.69286 -0.00017 0.00000 -0.00050 -0.00050 2.69237 R23 2.05303 0.00000 -0.00000 -0.00001 -0.00001 2.05302 R24 2.58935 0.00017 -0.00000 0.00034 0.00034 2.58969 R25 2.05310 0.00001 -0.00000 0.00004 0.00004 2.05314 R26 2.05304 0.00002 0.00000 0.00010 0.00010 2.05314 R27 2.28978 0.00081 -0.00001 0.00096 0.00096 2.29074 R28 2.10539 -0.00002 -0.00000 -0.00009 -0.00009 2.10530 A1 2.07457 0.00006 0.00000 0.00025 0.00025 2.07482 A2 2.12587 -0.00014 -0.00000 -0.00071 -0.00071 2.12516 A3 2.08274 0.00008 0.00000 0.00046 0.00046 2.08320 A4 2.11272 -0.00003 0.00000 -0.00011 -0.00011 2.11262 A5 2.06489 -0.00001 0.00000 -0.00010 -0.00010 2.06480 A6 2.10557 0.00004 -0.00000 0.00020 0.00020 2.10577 A7 2.09751 -0.00005 -0.00000 -0.00022 -0.00022 2.09729 A8 2.09898 0.00004 -0.00000 0.00004 0.00004 2.09903 A9 2.08668 0.00001 0.00000 0.00018 0.00018 2.08686 A10 2.10680 0.00003 0.00000 0.00019 0.00019 2.10699 A11 2.08484 -0.00004 0.00000 -0.00017 -0.00016 2.08468 A12 2.09153 0.00001 -0.00000 -0.00003 -0.00004 2.09149 A13 2.11190 -0.00007 0.00000 -0.00024 -0.00024 2.11166 A14 2.09206 0.00008 0.00000 0.00045 0.00045 2.09251 A15 2.07906 -0.00002 -0.00001 -0.00022 -0.00022 2.07884 A16 2.06285 0.00006 -0.00001 0.00013 0.00012 2.06297 A17 2.07737 -0.00001 -0.00000 0.00005 0.00005 2.07742 A18 2.14297 -0.00005 0.00001 -0.00018 -0.00017 2.14279 A19 2.11826 -0.00006 -0.00001 -0.00076 -0.00077 2.11749 A20 2.08874 -0.00023 0.00004 -0.00130 -0.00127 2.08747 A21 2.07273 0.00034 -0.00005 0.00208 0.00202 2.07475 A22 2.07917 0.00007 0.00001 0.00078 0.00079 2.07996 A23 2.14051 -0.00004 -0.00001 -0.00070 -0.00071 2.13980 A24 2.06350 -0.00003 -0.00000 -0.00008 -0.00009 2.06342 A25 2.08210 -0.00012 -0.00000 -0.00052 -0.00052 2.08158 A26 2.07480 0.00002 0.00000 0.00005 0.00005 2.07485 A27 2.12629 0.00010 -0.00000 0.00047 0.00047 2.12676 A28 2.12672 0.00004 0.00000 -0.00002 -0.00002 2.12670 A29 2.07826 -0.00002 0.00000 0.00001 0.00001 2.07827 A30 2.07819 -0.00002 -0.00000 0.00002 0.00001 2.07821 A31 2.11248 0.00001 -0.00000 0.00004 0.00004 2.11252 A32 2.06380 0.00014 -0.00001 0.00094 0.00094 2.06473 A33 2.10690 -0.00014 0.00001 -0.00099 -0.00098 2.10593 A34 2.09754 -0.00001 -0.00000 -0.00003 -0.00003 2.09751 A35 2.10018 -0.00009 0.00001 -0.00069 -0.00068 2.09950 A36 2.08544 0.00010 -0.00001 0.00072 0.00072 2.08616 A37 2.10584 0.00003 -0.00000 0.00006 0.00006 2.10590 A38 2.08390 0.00009 -0.00001 0.00071 0.00070 2.08460 A39 2.09342 -0.00012 0.00001 -0.00078 -0.00078 2.09265 A40 2.11217 -0.00002 0.00000 -0.00004 -0.00003 2.11213 A41 2.08186 -0.00013 0.00001 -0.00106 -0.00105 2.08081 A42 2.08894 0.00016 -0.00002 0.00112 0.00111 2.09005 A43 2.17768 0.00019 0.00002 0.00144 0.00145 2.17913 A44 2.00830 -0.00034 -0.00000 -0.00224 -0.00226 2.00604 A45 2.09703 0.00019 0.00000 0.00079 0.00077 2.09781 D1 -0.00203 0.00004 -0.00001 0.00134 0.00133 -0.00070 D2 3.13973 0.00001 0.00001 0.00076 0.00077 3.14050 D3 3.13703 0.00006 -0.00002 0.00001 -0.00002 3.13701 D4 -0.00439 0.00003 -0.00001 -0.00057 -0.00058 -0.00498 D5 -0.00329 -0.00006 0.00001 -0.00174 -0.00173 -0.00501 D6 3.13539 -0.00008 0.00002 -0.00101 -0.00098 3.13441 D7 3.14078 -0.00007 0.00003 -0.00044 -0.00041 3.14037 D8 -0.00373 -0.00009 0.00004 0.00030 0.00034 -0.00339 D9 -3.13800 -0.00013 0.00008 -0.00067 -0.00060 -3.13860 D10 0.00001 -0.00002 0.00003 -0.00000 0.00003 0.00003 D11 0.00105 -0.00012 0.00006 -0.00201 -0.00196 -0.00091 D12 3.13905 -0.00001 0.00001 -0.00134 -0.00133 3.13772 D13 0.00574 -0.00002 0.00000 -0.00104 -0.00103 0.00470 D14 -3.14068 -0.00003 0.00001 -0.00088 -0.00087 -3.14154 D15 -3.13603 0.00001 -0.00001 -0.00045 -0.00046 -3.13649 D16 0.00074 0.00000 -0.00000 -0.00029 -0.00029 0.00045 D17 -0.00405 0.00002 -0.00001 0.00119 0.00119 -0.00286 D18 3.13101 0.00000 -0.00000 -0.00006 -0.00006 3.13095 D19 -3.14085 0.00002 -0.00001 0.00103 0.00102 -3.13983 D20 -0.00580 0.00001 -0.00001 -0.00022 -0.00022 -0.00602 D21 -0.00143 -0.00004 0.00001 -0.00166 -0.00165 -0.00308 D22 3.12050 -0.00003 0.00001 -0.00254 -0.00253 3.11797 D23 -3.13646 -0.00002 0.00001 -0.00041 -0.00040 -3.13686 D24 -0.01453 -0.00001 0.00001 -0.00129 -0.00128 -0.01581 D25 0.00500 0.00006 -0.00002 0.00194 0.00192 0.00692 D26 -3.13356 0.00007 -0.00003 0.00117 0.00115 -3.13242 D27 -3.11708 0.00005 -0.00002 0.00280 0.00278 -3.11429 D28 0.02755 0.00007 -0.00003 0.00204 0.00201 0.02955 D29 0.00219 0.00029 -0.00016 0.00073 0.00057 0.00276 D30 -3.04908 -0.00039 0.00027 0.00037 0.00064 -3.04844 D31 3.14073 0.00027 -0.00015 0.00150 0.00135 -3.14111 D32 0.08946 -0.00041 0.00028 0.00114 0.00142 0.09088 D33 0.00197 -0.00028 0.00019 -0.00011 0.00008 0.00205 D34 3.14068 -0.00028 0.00014 -0.00218 -0.00204 3.13864 D35 3.05405 0.00037 -0.00024 0.00008 -0.00016 3.05389 D36 -0.09043 0.00037 -0.00028 -0.00199 -0.00228 -0.09270 D37 -1.46607 0.00245 0.00000 0.00000 -0.00000 -1.46608 D38 1.69543 0.00039 0.00076 0.00118 0.00194 1.69737 D39 1.76349 0.00180 0.00042 -0.00021 0.00021 1.76369 D40 -1.35819 -0.00025 0.00118 0.00097 0.00215 -1.35604 D41 -0.00464 0.00006 -0.00009 -0.00155 -0.00164 -0.00628 D42 3.13858 0.00008 -0.00008 0.00065 0.00058 3.13915 D43 3.13971 0.00007 -0.00004 0.00043 0.00039 3.14009 D44 -0.00026 0.00008 -0.00003 0.00264 0.00261 0.00234 D45 3.13897 -0.00006 0.00006 -0.00026 -0.00020 3.13877 D46 -0.02516 -0.00001 0.00004 0.00103 0.00107 -0.02410 D47 -0.00548 -0.00006 0.00001 -0.00232 -0.00230 -0.00778 D48 3.11357 -0.00001 -0.00001 -0.00103 -0.00103 3.11254 D49 0.00314 0.00013 -0.00004 0.00264 0.00260 0.00575 D50 -3.13486 0.00002 0.00001 0.00197 0.00198 -3.13288 D51 -3.14012 0.00012 -0.00005 0.00036 0.00032 -3.13981 D52 0.00506 0.00001 0.00000 -0.00031 -0.00030 0.00475 D53 0.00663 -0.00006 0.00004 -0.00210 -0.00207 0.00456 D54 -3.13401 -0.00004 0.00003 -0.00222 -0.00219 -3.13620 D55 -3.13330 -0.00005 0.00005 0.00016 0.00021 -3.13309 D56 0.00925 -0.00003 0.00004 0.00005 0.00009 0.00934 D57 -0.00730 0.00003 -0.00001 0.00112 0.00110 -0.00619 D58 3.14145 0.00001 -0.00000 -0.00023 -0.00023 3.14122 D59 3.13332 0.00001 -0.00001 0.00123 0.00123 3.13455 D60 -0.00112 -0.00001 0.00000 -0.00011 -0.00011 -0.00123 D61 0.00144 -0.00001 -0.00001 -0.00072 -0.00073 0.00070 D62 -3.13287 0.00001 -0.00001 0.00094 0.00093 -3.13194 D63 3.13594 0.00000 -0.00002 0.00061 0.00059 3.13653 D64 0.00163 0.00003 -0.00002 0.00227 0.00225 0.00388 D65 0.00503 0.00003 0.00001 0.00135 0.00136 0.00639 D66 -3.11393 -0.00001 0.00003 0.00009 0.00011 -3.11382 D67 3.13929 0.00001 0.00001 -0.00031 -0.00030 3.13899 D68 0.02034 -0.00004 0.00003 -0.00158 -0.00155 0.01878 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.007136 0.001800 NO RMS Displacement 0.001515 0.001200 NO Predicted change in Energy=-4.541652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035114 0.055216 0.011319 2 6 0 0.005010 0.098919 1.439854 3 6 0 1.195072 0.192092 2.110199 4 6 0 2.421224 0.253109 1.387135 5 6 0 2.428732 0.216325 0.017512 6 6 0 1.207998 0.112010 -0.724015 7 6 0 1.172671 0.060324 -2.132086 8 6 0 -0.046779 -0.041829 -2.831118 9 6 0 -1.283141 -0.091773 -2.086303 10 6 0 -1.241959 -0.045317 -0.688658 11 1 0 -2.174803 -0.091421 -0.130384 12 6 0 -2.516745 -0.192361 -2.801870 13 6 0 -2.537000 -0.246569 -4.169951 14 6 0 -1.318708 -0.195522 -4.906864 15 6 0 -0.114748 -0.092766 -4.260389 16 1 0 0.803451 -0.028855 -4.837673 17 1 0 -1.349344 -0.230321 -5.992350 18 1 0 -3.481425 -0.323298 -4.701423 19 1 0 -3.442229 -0.224138 -2.231898 20 6 0 2.462028 -0.003272 -2.906484 21 8 0 3.135546 0.957590 -3.210724 22 1 0 2.771713 -1.026501 -3.219959 23 1 0 3.369127 0.285857 -0.520436 24 1 0 3.358198 0.336951 1.930733 25 1 0 1.210829 0.224351 3.196044 26 1 0 -0.935715 0.056618 1.983603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429766 0.000000 3 C 2.436676 1.369048 0.000000 4 C 2.822345 2.421703 1.424779 0.000000 5 C 2.469116 2.812698 2.429372 1.370138 0.000000 6 C 1.445431 2.475819 2.835375 2.439012 1.432109 7 C 2.460276 3.758148 4.244391 3.739114 2.494554 8 C 2.844117 4.273604 5.100346 4.896089 3.782789 9 C 2.445239 3.758920 4.881879 5.089797 4.277729 10 C 1.398767 2.471092 3.718747 4.221005 3.747147 11 H 2.149384 2.693225 4.056680 4.852322 4.616180 12 C 3.759497 4.943310 6.168777 6.490743 5.707336 13 C 4.881960 6.168557 7.318543 7.464240 6.512113 14 C 5.089107 6.489973 7.463813 7.335039 6.201807 15 C 4.275012 5.704722 6.510082 6.200429 4.986508 16 H 4.921685 6.329390 6.962407 6.437774 5.125863 17 H 6.152461 7.561767 8.503163 8.301066 7.112791 18 H 5.850664 7.074516 8.278493 8.499650 7.582183 19 H 4.088825 5.046740 6.366444 6.906898 6.302542 20 C 3.840926 4.993800 5.177882 4.301461 2.932420 21 O 4.609655 5.671459 5.715212 4.706045 3.386822 22 H 4.414697 5.534896 5.690462 4.794326 3.484748 23 H 3.453232 3.898072 3.414022 2.130357 1.085617 24 H 3.908720 3.397278 2.175387 1.086485 2.130463 25 H 3.423953 2.133995 1.086438 2.176702 3.403883 26 H 2.168176 1.087389 2.138839 3.415175 3.900068 6 7 8 9 10 6 C 0.000000 7 C 1.409463 0.000000 8 C 2.457237 1.409304 0.000000 9 C 2.846600 2.460943 1.444242 0.000000 10 C 2.455258 2.815152 2.453284 1.399023 0.000000 11 H 3.440513 3.903258 3.438736 2.149577 1.088115 12 C 4.275960 3.758224 2.474721 1.429662 2.472321 13 C 5.101772 4.243670 2.834713 2.436743 3.719817 14 C 4.896432 3.737889 2.439292 2.822693 4.221577 15 C 3.781208 2.492099 1.431793 2.468157 3.745681 16 H 4.135902 2.732119 2.179295 3.453675 4.625830 17 H 5.866221 4.620245 3.424265 3.909064 5.308004 18 H 6.164411 5.330034 3.920977 3.424166 4.603778 19 H 4.900135 4.624735 3.452735 2.168035 2.693465 20 C 2.519733 1.505383 2.510235 3.834948 4.317412 21 O 3.257939 2.412762 3.357102 4.678705 5.150649 22 H 3.157713 2.218467 3.010760 4.312858 4.845593 23 H 2.177646 2.733624 4.137033 4.923225 4.626023 24 H 3.423689 4.621640 5.866223 6.153244 5.307427 25 H 3.921669 5.330791 6.162719 5.850043 4.602151 26 H 3.453950 4.624306 4.897084 4.087402 2.691682 11 12 13 14 15 11 H 0.000000 12 C 2.695172 0.000000 13 C 4.058739 1.369304 0.000000 14 C 4.853710 2.422044 1.424739 0.000000 15 C 4.615277 2.811901 2.428815 1.370405 0.000000 16 H 5.570681 3.898067 3.413484 2.129819 1.086476 17 H 5.921429 3.397561 2.175299 1.086476 2.131393 18 H 4.759772 2.134491 1.086410 2.176207 3.403259 19 H 2.457711 1.087382 2.139157 3.415494 3.899252 20 C 5.405063 4.983460 5.161959 4.281640 2.912188 21 O 6.228060 5.782554 5.877746 4.903768 3.573437 22 H 5.906596 5.370137 5.449149 4.501969 3.207182 23 H 5.570425 6.330649 6.963101 6.438033 5.125230 24 H 5.919950 7.562583 8.503659 8.301188 7.111681 25 H 4.756820 7.074138 8.278036 8.498939 7.579981 26 H 2.454831 5.046029 6.365711 6.905707 6.299504 16 17 18 19 20 16 H 0.000000 17 H 2.451203 0.000000 18 H 4.297142 2.494174 0.000000 19 H 4.985379 4.303626 2.471826 0.000000 20 C 2.545785 4.909244 6.216820 5.946772 0.000000 21 O 3.009768 5.409512 6.902692 6.754384 1.212206 22 H 2.736120 5.030226 6.464594 6.342959 1.114078 23 H 5.031925 7.243773 8.048713 7.041574 2.568978 24 H 7.243747 9.233526 9.549967 7.993005 4.931283 25 H 8.048024 9.549230 9.202562 7.163424 6.233632 26 H 7.040016 7.991824 7.163418 4.912422 5.954931 21 22 23 24 25 21 O 0.000000 22 H 2.017196 0.000000 23 H 2.782702 3.060492 0.000000 24 H 5.183565 5.360279 2.451726 0.000000 25 H 6.729699 6.720572 4.298169 2.494972 0.000000 26 H 6.660927 6.480373 4.985421 4.303379 2.470991 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9557421 0.4464611 0.3076292 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4497981267 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000220 0.000231 -0.000040 Rot= 1.000000 0.000061 0.000021 0.000147 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.836772347 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097540 -0.000014421 -0.000083396 2 6 0.000007660 0.000009003 0.000086223 3 6 -0.000088847 -0.000025043 0.000003011 4 6 0.000040913 0.000027058 -0.000060026 5 6 0.000005404 -0.000011336 0.000006037 6 6 -0.000035877 0.001883898 -0.000002113 7 6 0.000517053 -0.002778756 0.001008971 8 6 0.000115111 -0.000014540 -0.000067384 9 6 -0.000109450 -0.000009975 0.000053150 10 6 -0.000012060 0.000012867 -0.000015272 11 1 0.000006970 -0.000001712 0.000009316 12 6 0.000077525 0.000006196 0.000069564 13 6 0.000058661 -0.000010525 -0.000065303 14 6 -0.000097718 -0.000000578 0.000016257 15 6 0.000026507 -0.000012855 -0.000021419 16 1 -0.000015732 -0.000004118 0.000015092 17 1 0.000023934 0.000005774 -0.000000110 18 1 -0.000009860 0.000005177 0.000013993 19 1 -0.000015268 -0.000003717 -0.000024456 20 6 -0.001801720 0.001167423 -0.002996148 21 8 0.001165655 -0.000206433 0.002049998 22 1 0.000011054 -0.000024153 0.000006239 23 1 0.000013878 -0.000000837 0.000002309 24 1 -0.000003632 -0.000006737 0.000014652 25 1 0.000030090 0.000005100 -0.000001190 26 1 -0.000007790 0.000003240 -0.000017995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002996148 RMS 0.000639053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002539883 RMS 0.000283240 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 47 out of 61 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= -4.56D-06 DEPred=-4.54D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.6864D+00 3.6872D-02 Trust test= 1.00D+00 RLast= 1.23D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00919 0.01355 0.01473 0.01654 0.01726 Eigenvalues --- 0.01823 0.01895 0.02012 0.02058 0.02081 Eigenvalues --- 0.02150 0.02155 0.02184 0.02204 0.02229 Eigenvalues --- 0.02410 0.02486 0.02536 0.02554 0.02615 Eigenvalues --- 0.02780 0.04639 0.12638 0.13220 0.13935 Eigenvalues --- 0.14700 0.15184 0.15301 0.15667 0.15852 Eigenvalues --- 0.15989 0.16111 0.18558 0.19434 0.20683 Eigenvalues --- 0.21328 0.21665 0.21926 0.22765 0.23141 Eigenvalues --- 0.24187 0.24520 0.24859 0.28982 0.30899 Eigenvalues --- 0.32651 0.33288 0.34860 0.35029 0.35137 Eigenvalues --- 0.35145 0.35189 0.35219 0.35280 0.35318 Eigenvalues --- 0.36037 0.36140 0.37817 0.38378 0.39218 Eigenvalues --- 0.40589 0.41651 0.43385 0.45861 0.46309 Eigenvalues --- 0.48033 0.49068 0.49582 0.50137 0.51679 Eigenvalues --- 0.866781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.28207213D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99672 0.00328 Iteration 1 RMS(Cart)= 0.00029421 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70187 0.00005 -0.00000 0.00013 0.00013 2.70200 R2 2.73147 -0.00008 0.00000 -0.00024 -0.00024 2.73123 R3 2.64329 0.00002 -0.00000 0.00003 0.00003 2.64331 R4 2.58712 -0.00003 0.00000 -0.00007 -0.00007 2.58706 R5 2.05487 -0.00000 0.00000 -0.00001 -0.00001 2.05486 R6 2.69244 0.00005 -0.00000 0.00013 0.00013 2.69257 R7 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 R8 2.58919 -0.00002 -0.00000 -0.00006 -0.00006 2.58913 R9 2.05316 0.00000 0.00000 0.00001 0.00001 2.05317 R10 2.70629 0.00000 0.00000 0.00002 0.00002 2.70632 R11 2.05152 0.00001 0.00000 0.00002 0.00002 2.05154 R12 2.66350 0.00001 -0.00000 0.00007 0.00007 2.66356 R13 2.66320 -0.00006 -0.00000 -0.00006 -0.00006 2.66314 R14 2.84476 -0.00009 0.00001 -0.00031 -0.00030 2.84446 R15 2.72922 0.00007 -0.00000 0.00024 0.00023 2.72946 R16 2.70570 0.00000 0.00000 0.00001 0.00001 2.70570 R17 2.64377 0.00001 -0.00000 -0.00001 -0.00001 2.64376 R18 2.70167 -0.00005 0.00000 -0.00018 -0.00017 2.70149 R19 2.05624 -0.00000 0.00000 -0.00001 -0.00001 2.05623 R20 2.58761 0.00004 -0.00000 0.00010 0.00009 2.58771 R21 2.05485 0.00000 -0.00000 0.00001 0.00001 2.05486 R22 2.69237 -0.00005 0.00000 -0.00018 -0.00018 2.69219 R23 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R24 2.58969 0.00002 -0.00000 0.00006 0.00005 2.58974 R25 2.05314 -0.00000 -0.00000 -0.00000 -0.00000 2.05314 R26 2.05314 -0.00002 -0.00000 -0.00006 -0.00006 2.05308 R27 2.29074 -0.00003 -0.00000 0.00001 0.00001 2.29075 R28 2.10530 0.00002 0.00000 0.00004 0.00004 2.10535 A1 2.07482 0.00002 -0.00000 0.00008 0.00008 2.07491 A2 2.12516 -0.00002 0.00000 -0.00012 -0.00012 2.12504 A3 2.08320 0.00000 -0.00000 0.00004 0.00004 2.08323 A4 2.11262 -0.00002 0.00000 -0.00011 -0.00011 2.11251 A5 2.06480 -0.00001 0.00000 -0.00009 -0.00009 2.06471 A6 2.10577 0.00003 -0.00000 0.00020 0.00020 2.10597 A7 2.09729 -0.00000 0.00000 0.00001 0.00001 2.09730 A8 2.09903 0.00003 -0.00000 0.00020 0.00020 2.09922 A9 2.08686 -0.00003 -0.00000 -0.00020 -0.00021 2.08666 A10 2.10699 0.00001 -0.00000 0.00004 0.00004 2.10703 A11 2.08468 -0.00002 0.00000 -0.00013 -0.00013 2.08455 A12 2.09149 0.00001 0.00000 0.00009 0.00009 2.09158 A13 2.11166 -0.00002 0.00000 -0.00008 -0.00008 2.11158 A14 2.09251 0.00000 -0.00000 0.00002 0.00001 2.09252 A15 2.07884 0.00002 0.00000 0.00006 0.00006 2.07890 A16 2.06297 0.00002 -0.00000 0.00006 0.00006 2.06302 A17 2.07742 -0.00002 -0.00000 0.00003 0.00003 2.07745 A18 2.14279 0.00000 0.00000 -0.00008 -0.00008 2.14271 A19 2.11749 0.00008 0.00000 0.00005 0.00005 2.11754 A20 2.08747 0.00002 0.00000 0.00010 0.00010 2.08758 A21 2.07475 -0.00004 -0.00001 -0.00023 -0.00024 2.07451 A22 2.07996 -0.00006 -0.00000 -0.00010 -0.00010 2.07986 A23 2.13980 0.00005 0.00000 0.00010 0.00010 2.13990 A24 2.06342 0.00001 0.00000 -0.00001 -0.00001 2.06341 A25 2.08158 -0.00000 0.00000 -0.00001 -0.00001 2.08157 A26 2.07485 -0.00003 -0.00000 -0.00010 -0.00010 2.07475 A27 2.12676 0.00004 -0.00000 0.00011 0.00011 2.12686 A28 2.12670 0.00001 0.00000 -0.00000 -0.00000 2.12670 A29 2.07827 -0.00002 -0.00000 -0.00005 -0.00005 2.07821 A30 2.07821 0.00001 -0.00000 0.00006 0.00006 2.07826 A31 2.11252 0.00002 -0.00000 0.00008 0.00008 2.11260 A32 2.06473 0.00002 -0.00000 0.00022 0.00022 2.06495 A33 2.10593 -0.00004 0.00000 -0.00030 -0.00030 2.10563 A34 2.09751 0.00002 0.00000 0.00003 0.00003 2.09755 A35 2.09950 -0.00003 0.00000 -0.00019 -0.00018 2.09932 A36 2.08616 0.00001 -0.00000 0.00015 0.00015 2.08630 A37 2.10590 -0.00001 -0.00000 -0.00003 -0.00003 2.10587 A38 2.08460 0.00003 -0.00000 0.00023 0.00023 2.08483 A39 2.09265 -0.00002 0.00000 -0.00021 -0.00021 2.09244 A40 2.11213 -0.00001 0.00000 0.00002 0.00002 2.11215 A41 2.08081 -0.00000 0.00000 -0.00004 -0.00004 2.08078 A42 2.09005 0.00001 -0.00000 0.00002 0.00002 2.09006 A43 2.17913 -0.00004 -0.00000 -0.00020 -0.00020 2.17893 A44 2.00604 0.00004 0.00001 0.00010 0.00011 2.00614 A45 2.09781 0.00004 -0.00000 0.00010 0.00010 2.09791 D1 -0.00070 0.00001 -0.00000 -0.00021 -0.00022 -0.00092 D2 3.14050 -0.00001 -0.00000 -0.00020 -0.00020 3.14030 D3 3.13701 0.00006 0.00000 -0.00019 -0.00019 3.13682 D4 -0.00498 0.00004 0.00000 -0.00017 -0.00017 -0.00514 D5 -0.00501 -0.00002 0.00001 0.00016 0.00017 -0.00485 D6 3.13441 -0.00006 0.00000 0.00023 0.00023 3.13464 D7 3.14037 -0.00007 0.00000 0.00014 0.00014 3.14051 D8 -0.00339 -0.00010 -0.00000 0.00020 0.00020 -0.00319 D9 -3.13860 -0.00012 0.00000 0.00025 0.00026 -3.13834 D10 0.00003 -0.00002 -0.00000 -0.00003 -0.00003 -0.00000 D11 -0.00091 -0.00007 0.00001 0.00028 0.00029 -0.00062 D12 3.13772 0.00002 0.00000 -0.00001 -0.00000 3.13772 D13 0.00470 0.00001 0.00000 0.00019 0.00019 0.00489 D14 -3.14154 -0.00001 0.00000 0.00000 0.00001 -3.14154 D15 -3.13649 0.00003 0.00000 0.00017 0.00017 -3.13632 D16 0.00045 0.00001 0.00000 -0.00001 -0.00001 0.00044 D17 -0.00286 -0.00002 -0.00000 -0.00011 -0.00012 -0.00298 D18 3.13095 -0.00000 0.00000 0.00012 0.00012 3.13108 D19 -3.13983 -0.00000 -0.00000 0.00007 0.00007 -3.13977 D20 -0.00602 0.00001 0.00000 0.00031 0.00031 -0.00571 D21 -0.00308 0.00001 0.00001 0.00007 0.00007 -0.00301 D22 3.11797 0.00003 0.00001 0.00003 0.00004 3.11802 D23 -3.13686 -0.00001 0.00000 -0.00017 -0.00017 -3.13703 D24 -0.01581 0.00001 0.00000 -0.00020 -0.00020 -0.01601 D25 0.00692 0.00001 -0.00001 -0.00009 -0.00010 0.00682 D26 -3.13242 0.00005 -0.00000 -0.00016 -0.00016 -3.13258 D27 -3.11429 -0.00000 -0.00001 -0.00006 -0.00007 -3.11436 D28 0.02955 0.00004 -0.00001 -0.00013 -0.00013 0.02942 D29 0.00276 0.00029 -0.00000 -0.00072 -0.00072 0.00204 D30 -3.04844 -0.00036 -0.00000 0.00042 0.00041 -3.04802 D31 -3.14111 0.00025 -0.00000 -0.00065 -0.00066 3.14142 D32 0.09088 -0.00040 -0.00000 0.00048 0.00048 0.09136 D33 0.00205 -0.00029 -0.00000 0.00075 0.00075 0.00280 D34 3.13864 -0.00024 0.00001 0.00063 0.00064 3.13928 D35 3.05389 0.00035 0.00000 -0.00036 -0.00036 3.05353 D36 -0.09270 0.00039 0.00001 -0.00048 -0.00047 -0.09318 D37 -1.46608 0.00254 0.00000 0.00000 -0.00000 -1.46608 D38 1.69737 0.00030 -0.00001 -0.00013 -0.00013 1.69724 D39 1.76369 0.00191 -0.00000 0.00110 0.00109 1.76479 D40 -1.35604 -0.00033 -0.00001 0.00097 0.00096 -1.35508 D41 -0.00628 0.00010 0.00001 -0.00026 -0.00026 -0.00654 D42 3.13915 0.00006 -0.00000 -0.00019 -0.00019 3.13896 D43 3.14009 0.00006 -0.00000 -0.00015 -0.00015 3.13994 D44 0.00234 0.00002 -0.00001 -0.00007 -0.00008 0.00226 D45 3.13877 -0.00005 0.00000 0.00025 0.00025 3.13903 D46 -0.02410 -0.00004 -0.00000 0.00019 0.00019 -0.02391 D47 -0.00778 -0.00001 0.00001 0.00013 0.00014 -0.00764 D48 3.11254 0.00000 0.00000 0.00007 0.00007 3.11261 D49 0.00575 0.00007 -0.00001 -0.00025 -0.00026 0.00549 D50 -3.13288 -0.00002 -0.00001 0.00004 0.00003 -3.13285 D51 -3.13981 0.00012 -0.00000 -0.00033 -0.00033 -3.14013 D52 0.00475 0.00002 0.00000 -0.00004 -0.00004 0.00471 D53 0.00456 -0.00002 0.00001 -0.00002 -0.00001 0.00455 D54 -3.13620 0.00000 0.00001 -0.00001 0.00000 -3.13620 D55 -3.13309 -0.00006 -0.00000 0.00006 0.00006 -3.13303 D56 0.00934 -0.00004 -0.00000 0.00007 0.00007 0.00941 D57 -0.00619 -0.00000 -0.00000 0.00006 0.00005 -0.00614 D58 3.14122 0.00001 0.00000 0.00014 0.00014 3.14135 D59 3.13455 -0.00002 -0.00000 0.00004 0.00004 3.13459 D60 -0.00123 -0.00001 0.00000 0.00012 0.00012 -0.00110 D61 0.00070 0.00001 0.00000 0.00000 0.00000 0.00071 D62 -3.13194 0.00001 -0.00000 0.00009 0.00009 -3.13185 D63 3.13653 0.00000 -0.00000 -0.00008 -0.00008 3.13644 D64 0.00388 -0.00001 -0.00001 0.00001 0.00000 0.00389 D65 0.00639 -0.00001 -0.00000 -0.00010 -0.00010 0.00629 D66 -3.11382 -0.00002 -0.00000 -0.00004 -0.00004 -3.11385 D67 3.13899 0.00000 0.00000 -0.00018 -0.00018 3.13881 D68 0.01878 -0.00001 0.00001 -0.00012 -0.00012 0.01867 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001377 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.565389D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4298 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4454 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.3988 -DE/DX = 0.0 ! ! R4 R(2,3) 1.369 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4248 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3701 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4321 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0856 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4095 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4093 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.5054 -DE/DX = -0.0001 ! ! R15 R(8,9) 1.4442 -DE/DX = 0.0001 ! ! R16 R(8,15) 1.4318 -DE/DX = 0.0 ! ! R17 R(9,10) 1.399 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4297 -DE/DX = -0.0001 ! ! R19 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3693 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4247 -DE/DX = -0.0001 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3704 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0865 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2122 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1141 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8786 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.7627 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.3583 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.044 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.3042 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6518 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1658 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.2653 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5684 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7217 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4431 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8338 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9892 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.8918 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.1087 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.1993 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0276 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.773 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.3234 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 119.6034 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.8746 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.1728 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 122.6015 -DE/DX = 0.0 ! ! A24 A(9,8,15) 118.2251 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.2655 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.88 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.8541 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.8512 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.076 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0726 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0388 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3005 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6608 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1786 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.2927 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5279 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.6593 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4389 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.8998 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0163 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.2216 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.7509 -DE/DX = 0.0 ! ! A43 A(7,20,21) 124.8552 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.9376 -DE/DX = 0.0 ! ! A45 A(21,20,22) 120.1955 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0399 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9376 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7374 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.2851 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2873 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.5884 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) 179.9299 -DE/DX = -0.0001 ! ! D8 D(10,1,6,7) -0.1944 -DE/DX = -0.0001 ! ! D9 D(2,1,10,9) -179.8283 -DE/DX = -0.0001 ! ! D10 D(2,1,10,11) 0.0018 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.052 -DE/DX = -0.0001 ! ! D12 D(6,1,10,11) 179.7781 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.2694 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9972 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.7076 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.0257 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1639 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.3903 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.8991 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.3449 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1764 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.6468 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.7289 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.9057 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.3965 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.4743 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) -178.4358 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.6934 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 0.1581 -DE/DX = 0.0003 ! ! D30 D(1,6,7,20) -174.6627 -DE/DX = -0.0004 ! ! D31 D(5,6,7,8) 180.0278 -DE/DX = 0.0002 ! ! D32 D(5,6,7,20) 5.2071 -DE/DX = -0.0004 ! ! D33 D(6,7,8,9) 0.1175 -DE/DX = -0.0003 ! ! D34 D(6,7,8,15) 179.8308 -DE/DX = -0.0002 ! ! D35 D(20,7,8,9) 174.9751 -DE/DX = 0.0004 ! ! D36 D(20,7,8,15) -5.3116 -DE/DX = 0.0004 ! ! D37 D(6,7,20,21) -83.9999 -DE/DX = 0.0025 ! ! D38 D(6,7,20,22) 97.2524 -DE/DX = 0.0003 ! ! D39 D(8,7,20,21) 101.0522 -DE/DX = 0.0019 ! ! D40 D(8,7,20,22) -77.6954 -DE/DX = -0.0003 ! ! D41 D(7,8,9,10) -0.36 -DE/DX = 0.0001 ! ! D42 D(7,8,9,12) 179.8602 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) 179.9142 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) 0.1343 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.8384 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) -1.3806 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -0.4457 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.3353 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.3294 -DE/DX = 0.0001 ! ! D50 D(8,9,10,11) -179.5008 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.8976 -DE/DX = 0.0001 ! ! D52 D(12,9,10,11) 0.2723 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.2613 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.6911 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.5126 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.5351 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.3548 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9784 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.5964 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.0703 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0404 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.4467 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.7097 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.2226 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.366 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.4086 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.8508 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.0762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838101 RMS(Int)= 0.00576358 Iteration 2 RMS(Cart)= 0.00017012 RMS(Int)= 0.00576080 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00576080 Iteration 1 RMS(Cart)= 0.00355858 RMS(Int)= 0.00245912 Iteration 2 RMS(Cart)= 0.00151659 RMS(Int)= 0.00274342 Iteration 3 RMS(Cart)= 0.00064710 RMS(Int)= 0.00300994 Iteration 4 RMS(Cart)= 0.00027627 RMS(Int)= 0.00314309 Iteration 5 RMS(Cart)= 0.00011798 RMS(Int)= 0.00320296 Iteration 6 RMS(Cart)= 0.00005039 RMS(Int)= 0.00322905 Iteration 7 RMS(Cart)= 0.00002152 RMS(Int)= 0.00324027 Iteration 8 RMS(Cart)= 0.00000919 RMS(Int)= 0.00324509 Iteration 9 RMS(Cart)= 0.00000393 RMS(Int)= 0.00324715 Iteration 10 RMS(Cart)= 0.00000168 RMS(Int)= 0.00324803 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00324840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034707 0.051159 0.009060 2 6 0 0.006651 0.100249 1.437449 3 6 0 1.197296 0.197493 2.106190 4 6 0 2.422736 0.257824 1.381622 5 6 0 2.429024 0.215535 0.012174 6 6 0 1.207599 0.106220 -0.727434 7 6 0 1.169959 0.046091 -2.134896 8 6 0 -0.049753 -0.048783 -2.833922 9 6 0 -1.285387 -0.096920 -2.087631 10 6 0 -1.242393 -0.050924 -0.689778 11 1 0 -2.174708 -0.094888 -0.130455 12 6 0 -2.519862 -0.193299 -2.802083 13 6 0 -2.541730 -0.244353 -4.170348 14 6 0 -1.324253 -0.194092 -4.908565 15 6 0 -0.119269 -0.095878 -4.263213 16 1 0 0.798516 -0.033408 -4.841256 17 1 0 -1.356001 -0.226152 -5.994104 18 1 0 -3.487031 -0.317478 -4.700770 19 1 0 -3.444995 -0.223678 -2.231458 20 6 0 2.458246 -0.000349 -2.911996 21 8 0 3.167402 0.957684 -3.134046 22 1 0 2.776971 -1.018874 -3.231770 23 1 0 3.368806 0.283676 -0.527042 24 1 0 3.360068 0.344931 1.924099 25 1 0 1.214311 0.234137 3.191876 26 1 0 -0.933609 0.059495 1.982114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429830 0.000000 3 C 2.436637 1.369053 0.000000 4 C 2.822350 2.421862 1.424901 0.000000 5 C 2.469210 2.812933 2.429483 1.370116 0.000000 6 C 1.445261 2.475689 2.835113 2.438783 1.432078 7 C 2.459227 3.757376 4.243876 3.739008 2.494767 8 C 2.844778 4.274342 5.101028 4.896736 3.783445 9 C 2.445863 3.759578 4.882472 5.090357 4.278277 10 C 1.399036 2.471449 3.719037 4.221279 3.747404 11 H 2.149512 2.693461 4.056905 4.852554 4.616390 12 C 3.760091 4.943993 6.169370 6.491238 5.707772 13 C 4.882617 6.169310 7.319186 7.464749 6.512555 14 C 5.089806 6.490751 7.464472 7.335572 6.202302 15 C 4.275640 5.705425 6.510661 6.200892 4.986954 16 H 4.922091 6.329854 6.962712 6.437944 5.126042 17 H 6.153105 7.562495 8.503738 8.301471 7.113147 18 H 5.851234 7.075171 8.279060 8.500107 7.582589 19 H 4.089685 5.047739 6.367373 6.907710 6.303244 20 C 3.840577 4.993807 5.177966 4.301520 2.932273 21 O 4.577598 5.623532 5.649715 4.629858 3.315823 22 H 4.421933 5.543350 5.698136 4.799879 3.488267 23 H 3.453313 3.898328 3.414205 2.130427 1.085628 24 H 3.908730 3.397367 2.175426 1.086489 2.130503 25 H 3.424010 2.134100 1.086437 2.176665 3.403878 26 H 2.168187 1.087386 2.138970 3.415403 3.900297 6 7 8 9 10 6 C 0.000000 7 C 1.409249 0.000000 8 C 2.458099 1.409019 0.000000 9 C 2.847171 2.459962 1.444319 0.000000 10 C 2.455315 2.813756 2.453517 1.399270 0.000000 11 H 3.440470 3.901854 3.438938 2.149752 1.088112 12 C 4.276429 3.757290 2.474538 1.429566 2.472656 13 C 5.102355 4.243119 2.834472 2.436769 3.720223 14 C 4.897175 3.737917 2.439183 2.822875 4.222009 15 C 3.781951 2.492388 1.431756 2.468398 3.746047 16 H 4.136469 2.732887 2.179263 3.453858 4.626055 17 H 5.866884 4.620397 3.424105 3.909247 5.308435 18 H 6.164939 5.329489 3.920740 3.424088 4.604075 19 H 4.900770 4.623840 3.452711 2.168100 2.694081 20 C 2.519481 1.505231 2.509681 3.834539 4.316889 21 O 3.218322 2.412276 3.384248 4.694092 5.141792 22 H 3.162351 2.218056 3.014918 4.319932 4.853240 23 H 2.177719 2.734331 4.137483 4.923596 4.626186 24 H 3.423556 4.621831 5.866911 6.153817 5.307702 25 H 3.921403 5.330275 6.163452 5.850751 4.602597 26 H 3.453782 4.623306 4.897665 4.087914 2.691941 11 12 13 14 15 11 H 0.000000 12 C 2.695628 0.000000 13 C 4.059283 1.369393 0.000000 14 C 4.854220 2.422138 1.424689 0.000000 15 C 4.615682 2.811982 2.428783 1.370442 0.000000 16 H 5.570950 3.898131 3.413481 2.129905 1.086446 17 H 5.921983 3.397742 2.175400 1.086476 2.131305 18 H 4.760201 2.134444 1.086411 2.176238 3.403290 19 H 2.458541 1.087385 2.139068 3.415454 3.899335 20 C 5.404643 4.983058 5.161661 4.281486 2.911786 21 O 6.218328 5.812050 5.925622 4.964924 3.631421 22 H 5.915322 5.377978 5.456133 4.506878 3.209985 23 H 5.570560 6.330855 6.963255 6.438230 5.125397 24 H 5.920167 7.563072 8.504161 8.301729 7.112168 25 H 4.757268 7.074906 8.278837 8.499697 7.580614 26 H 2.455017 5.046646 6.366409 6.906401 6.300111 16 17 18 19 20 16 H 0.000000 17 H 2.451153 0.000000 18 H 4.297248 2.494462 0.000000 19 H 4.985442 4.303650 2.471451 0.000000 20 C 2.545160 4.909058 6.216639 5.946533 0.000000 21 O 3.083578 5.481110 6.954289 6.777467 1.212451 22 H 2.734204 5.033920 6.472066 6.351836 1.114107 23 H 5.031836 7.243789 8.048844 7.042039 2.568617 24 H 7.243944 9.233925 9.550416 7.993800 4.931563 25 H 8.048334 9.549900 9.203302 7.164585 6.233748 26 H 7.040402 7.992500 7.164008 4.913393 5.954878 21 22 23 24 25 21 O 0.000000 22 H 2.017118 0.000000 23 H 2.700244 3.059813 0.000000 24 H 5.098766 5.364975 2.451922 0.000000 25 H 6.659983 6.728683 4.298216 2.494756 0.000000 26 H 6.618166 6.489675 4.985669 4.303545 2.471353 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9584340 0.4461607 0.3077417 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6116140005 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002787 -0.003499 0.004768 Rot= 1.000000 -0.000193 0.000736 0.000142 Ang= -0.09 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) = -652.836958238 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135448 -0.000209076 -0.000201031 2 6 0.000032863 -0.000021852 0.000077277 3 6 -0.000038312 0.000045214 -0.000017085 4 6 -0.000198537 -0.000046026 -0.000033405 5 6 0.000367253 -0.000053921 0.000101087 6 6 0.000541012 0.001817716 0.000180861 7 6 -0.000478643 -0.000512617 -0.002807638 8 6 -0.000521255 -0.000967999 0.000820059 9 6 -0.000145131 -0.000085428 -0.000047625 10 6 0.000111463 0.000192521 -0.000101252 11 1 0.000001952 -0.000009661 0.000005210 12 6 -0.000014896 0.000012286 0.000067441 13 6 0.000025920 0.000033005 0.000008087 14 6 -0.000000659 -0.000008784 -0.000053029 15 6 -0.000105277 -0.000032963 0.000299483 16 1 0.000155663 -0.000031018 -0.000085653 17 1 -0.000007273 -0.000003335 -0.000002632 18 1 0.000009894 0.000003253 -0.000006318 19 1 -0.000022939 -0.000021692 -0.000021955 20 6 0.002844522 -0.000622924 0.005389919 21 8 -0.000406840 0.000081203 -0.000500589 22 1 -0.001738570 0.000465126 -0.003289118 23 1 -0.000261175 0.000001782 0.000230776 24 1 -0.000006100 0.000017638 -0.000006537 25 1 -0.000009005 -0.000002856 0.000008315 26 1 -0.000000482 -0.000039591 -0.000014647 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389919 RMS 0.000923763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003647420 RMS 0.000457466 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00916 0.01355 0.01473 0.01653 0.01726 Eigenvalues --- 0.01823 0.01895 0.02012 0.02058 0.02080 Eigenvalues --- 0.02150 0.02155 0.02184 0.02204 0.02229 Eigenvalues --- 0.02410 0.02486 0.02537 0.02555 0.02615 Eigenvalues --- 0.02780 0.04644 0.12637 0.13221 0.13935 Eigenvalues --- 0.14700 0.15184 0.15301 0.15667 0.15852 Eigenvalues --- 0.15989 0.16111 0.18574 0.19441 0.20686 Eigenvalues --- 0.21328 0.21667 0.21932 0.22764 0.23151 Eigenvalues --- 0.24188 0.24523 0.24861 0.28985 0.30898 Eigenvalues --- 0.32652 0.33290 0.34861 0.35029 0.35137 Eigenvalues --- 0.35145 0.35189 0.35219 0.35280 0.35318 Eigenvalues --- 0.36037 0.36140 0.37816 0.38378 0.39219 Eigenvalues --- 0.40589 0.41651 0.43389 0.45859 0.46314 Eigenvalues --- 0.48032 0.49068 0.49582 0.50136 0.51677 Eigenvalues --- 0.866781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.83183056D-04 EMin= 9.16265431D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02513737 RMS(Int)= 0.00134517 Iteration 2 RMS(Cart)= 0.00131478 RMS(Int)= 0.00024043 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00024042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024042 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70199 0.00000 0.00000 0.00041 0.00041 2.70240 R2 2.73115 0.00029 0.00000 0.00021 0.00022 2.73136 R3 2.64380 -0.00013 0.00000 -0.00055 -0.00059 2.64320 R4 2.58714 -0.00019 0.00000 -0.00054 -0.00055 2.58659 R5 2.05486 -0.00001 0.00000 -0.00002 -0.00002 2.05485 R6 2.69267 -0.00010 0.00000 0.00013 0.00013 2.69280 R7 2.05307 0.00001 0.00000 0.00001 0.00001 2.05308 R8 2.58914 0.00001 0.00000 -0.00016 -0.00016 2.58898 R9 2.05317 -0.00001 0.00000 0.00003 0.00003 2.05320 R10 2.70624 0.00021 0.00000 0.00029 0.00030 2.70653 R11 2.05154 -0.00034 0.00000 -0.00090 -0.00090 2.05064 R12 2.66309 0.00066 0.00000 0.00214 0.00218 2.66528 R13 2.66266 0.00020 0.00000 0.00148 0.00152 2.66418 R14 2.84448 -0.00023 0.00000 -0.00355 -0.00355 2.84093 R15 2.72937 -0.00013 0.00000 -0.00041 -0.00040 2.72897 R16 2.70563 -0.00015 0.00000 -0.00019 -0.00019 2.70544 R17 2.64424 -0.00035 0.00000 -0.00034 -0.00039 2.64385 R18 2.70149 -0.00000 0.00000 -0.00051 -0.00051 2.70098 R19 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R20 2.58778 -0.00001 0.00000 0.00031 0.00030 2.58808 R21 2.05486 0.00001 0.00000 -0.00000 -0.00000 2.05486 R22 2.69227 -0.00003 0.00000 -0.00070 -0.00071 2.69157 R23 2.05302 -0.00001 0.00000 -0.00003 -0.00003 2.05299 R24 2.58976 0.00001 0.00000 0.00047 0.00047 2.59023 R25 2.05314 0.00000 0.00000 0.00001 0.00001 2.05315 R26 2.05308 0.00018 0.00000 0.00019 0.00019 2.05328 R27 2.29120 -0.00008 0.00000 0.00034 0.00034 2.29154 R28 2.10536 0.00002 0.00000 -0.00009 -0.00009 2.10527 A1 2.07477 0.00010 0.00000 0.00097 0.00098 2.07575 A2 2.12526 -0.00041 0.00000 -0.00184 -0.00185 2.12341 A3 2.08316 0.00031 0.00000 0.00086 0.00085 2.08401 A4 2.11247 0.00005 0.00000 -0.00035 -0.00035 2.11212 A5 2.06473 -0.00004 0.00000 -0.00028 -0.00028 2.06445 A6 2.10599 -0.00001 0.00000 0.00063 0.00063 2.10662 A7 2.09736 -0.00005 0.00000 -0.00048 -0.00049 2.09687 A8 2.09919 0.00001 0.00000 0.00053 0.00053 2.09972 A9 2.08662 0.00003 0.00000 -0.00004 -0.00004 2.08659 A10 2.10702 0.00015 0.00000 0.00095 0.00095 2.10798 A11 2.08455 -0.00007 0.00000 -0.00050 -0.00050 2.08406 A12 2.09159 -0.00008 0.00000 -0.00045 -0.00045 2.09113 A13 2.11139 -0.00001 0.00000 -0.00023 -0.00021 2.11118 A14 2.09264 -0.00007 0.00000 0.00087 0.00086 2.09350 A15 2.07899 0.00008 0.00000 -0.00064 -0.00065 2.07834 A16 2.06333 -0.00025 0.00000 -0.00085 -0.00088 2.06245 A17 2.07643 -0.00032 0.00000 0.00020 0.00028 2.07671 A18 2.14342 0.00056 0.00000 0.00066 0.00060 2.14402 A19 2.11937 -0.00038 0.00000 -0.00232 -0.00264 2.11673 A20 2.08756 -0.00021 0.00000 0.00491 0.00435 2.09191 A21 2.07451 0.00060 0.00000 -0.00573 -0.00626 2.06825 A22 2.07884 0.00050 0.00000 0.00208 0.00215 2.08099 A23 2.14064 -0.00040 0.00000 -0.00155 -0.00162 2.13902 A24 2.06370 -0.00009 0.00000 -0.00055 -0.00058 2.06312 A25 2.08151 -0.00018 0.00000 -0.00070 -0.00072 2.08080 A26 2.07462 0.00012 0.00000 0.00047 0.00049 2.07510 A27 2.12705 0.00006 0.00000 0.00022 0.00022 2.12727 A28 2.12696 0.00008 0.00000 0.00013 0.00007 2.12703 A29 2.07809 -0.00004 0.00000 -0.00021 -0.00019 2.07790 A30 2.07814 -0.00003 0.00000 0.00009 0.00011 2.07825 A31 2.11257 -0.00006 0.00000 0.00000 0.00000 2.11257 A32 2.06497 0.00006 0.00000 0.00050 0.00050 2.06547 A33 2.10564 -0.00000 0.00000 -0.00050 -0.00050 2.10514 A34 2.09760 -0.00002 0.00000 -0.00016 -0.00016 2.09744 A35 2.09929 0.00002 0.00000 -0.00009 -0.00009 2.09920 A36 2.08628 -0.00000 0.00000 0.00025 0.00025 2.08653 A37 2.10587 -0.00003 0.00000 -0.00013 -0.00013 2.10575 A38 2.08484 0.00001 0.00000 0.00039 0.00039 2.08523 A39 2.09244 0.00002 0.00000 -0.00028 -0.00028 2.09217 A40 2.11197 0.00009 0.00000 0.00035 0.00037 2.11234 A41 2.08085 -0.00005 0.00000 0.00058 0.00057 2.08142 A42 2.09018 -0.00004 0.00000 -0.00095 -0.00096 2.08922 A43 2.17823 -0.00014 0.00000 0.00488 0.00332 2.18156 A44 2.00560 0.00041 0.00000 -0.00114 -0.00270 2.00290 A45 2.09726 -0.00002 0.00000 0.00251 0.00095 2.09821 D1 -0.00020 0.00002 0.00000 -0.00047 -0.00048 -0.00068 D2 3.14020 0.00001 0.00000 0.00101 0.00101 3.14121 D3 3.13926 0.00006 0.00000 -0.00355 -0.00358 3.13568 D4 -0.00352 0.00005 0.00000 -0.00207 -0.00210 -0.00562 D5 -0.00598 -0.00000 0.00000 0.00116 0.00118 -0.00480 D6 3.13192 -0.00006 0.00000 0.00267 0.00267 3.13459 D7 3.13769 -0.00004 0.00000 0.00417 0.00422 -3.14128 D8 -0.00760 -0.00010 0.00000 0.00568 0.00571 -0.00189 D9 3.13974 0.00001 0.00000 0.00987 0.00989 -3.13356 D10 -0.00087 -0.00001 0.00000 0.00361 0.00362 0.00275 D11 -0.00399 0.00005 0.00000 0.00678 0.00677 0.00278 D12 3.13858 0.00003 0.00000 0.00052 0.00050 3.13909 D13 0.00503 -0.00002 0.00000 -0.00044 -0.00044 0.00458 D14 3.14133 -0.00001 0.00000 0.00043 0.00043 -3.14142 D15 -3.13535 -0.00001 0.00000 -0.00195 -0.00196 -3.13731 D16 0.00096 -0.00000 0.00000 -0.00108 -0.00109 -0.00013 D17 -0.00353 0.00000 0.00000 0.00064 0.00064 -0.00289 D18 3.13095 0.00000 0.00000 0.00065 0.00066 3.13160 D19 -3.13987 -0.00001 0.00000 -0.00023 -0.00023 -3.14010 D20 -0.00540 -0.00001 0.00000 -0.00021 -0.00021 -0.00561 D21 -0.00291 0.00001 0.00000 0.00010 0.00010 -0.00281 D22 3.11896 0.00001 0.00000 0.00004 0.00004 3.11900 D23 -3.13736 0.00002 0.00000 0.00008 0.00009 -3.13727 D24 -0.01549 0.00001 0.00000 0.00003 0.00003 -0.01546 D25 0.00757 -0.00002 0.00000 -0.00099 -0.00101 0.00656 D26 -3.13018 0.00005 0.00000 -0.00256 -0.00256 -3.13274 D27 -3.11445 -0.00001 0.00000 -0.00096 -0.00097 -3.11542 D28 0.03098 0.00006 0.00000 -0.00252 -0.00252 0.02846 D29 0.01437 0.00010 0.00000 -0.02188 -0.02187 -0.00749 D30 -3.06306 -0.00009 0.00000 0.03599 0.03614 -3.02692 D31 -3.13109 0.00003 0.00000 -0.02031 -0.02031 3.13179 D32 0.07466 -0.00015 0.00000 0.03756 0.03770 0.11236 D33 -0.00953 -0.00006 0.00000 0.02524 0.02522 0.01568 D34 3.12863 -0.00003 0.00000 0.01793 0.01788 -3.13667 D35 3.06837 0.00010 0.00000 -0.03183 -0.03164 3.03672 D36 -0.07665 0.00013 0.00000 -0.03914 -0.03898 -0.11563 D37 -1.36136 -0.00053 0.00000 0.00000 0.00001 -1.36135 D38 1.71063 0.00365 0.00000 0.10419 0.10416 1.81479 D39 1.84274 -0.00068 0.00000 0.05627 0.05629 1.89903 D40 -1.36845 0.00350 0.00000 0.16045 0.16044 -1.20801 D41 -0.00216 0.00001 0.00000 -0.01240 -0.01239 -0.01455 D42 -3.14149 0.00000 0.00000 -0.00932 -0.00934 3.13236 D43 -3.14048 -0.00002 0.00000 -0.00541 -0.00537 3.13734 D44 0.00338 -0.00002 0.00000 -0.00234 -0.00232 0.00106 D45 3.13663 -0.00000 0.00000 0.00719 0.00719 -3.13937 D46 -0.02547 0.00001 0.00000 0.00613 0.00613 -0.01934 D47 -0.00836 0.00003 0.00000 -0.00005 -0.00007 -0.00843 D48 3.11272 0.00004 0.00000 -0.00111 -0.00112 3.11159 D49 0.00888 -0.00001 0.00000 -0.00342 -0.00344 0.00544 D50 -3.13370 0.00002 0.00000 0.00284 0.00283 -3.13087 D51 -3.13504 0.00000 0.00000 -0.00659 -0.00659 3.14156 D52 0.00556 0.00002 0.00000 -0.00033 -0.00032 0.00525 D53 0.00384 0.00000 0.00000 0.00261 0.00261 0.00645 D54 -3.13610 -0.00000 0.00000 0.00152 0.00152 -3.13458 D55 -3.13543 -0.00000 0.00000 0.00577 0.00574 -3.12969 D56 0.00782 -0.00001 0.00000 0.00467 0.00465 0.01247 D57 -0.00626 0.00002 0.00000 -0.00047 -0.00047 -0.00673 D58 -3.14152 0.00000 0.00000 -0.00052 -0.00052 3.14115 D59 3.13364 0.00002 0.00000 0.00066 0.00065 3.13428 D60 -0.00162 0.00000 0.00000 0.00060 0.00060 -0.00102 D61 0.00125 -0.00002 0.00000 -0.00201 -0.00200 -0.00075 D62 -3.13173 -0.00002 0.00000 -0.00042 -0.00041 -3.13214 D63 3.13656 0.00000 0.00000 -0.00195 -0.00195 3.13460 D64 0.00357 -0.00000 0.00000 -0.00036 -0.00036 0.00321 D65 0.00618 -0.00001 0.00000 0.00224 0.00225 0.00843 D66 -3.11479 -0.00002 0.00000 0.00330 0.00329 -3.11150 D67 3.13913 -0.00000 0.00000 0.00065 0.00066 3.13978 D68 0.01815 -0.00001 0.00000 0.00170 0.00170 0.01985 Item Value Threshold Converged? Maximum Force 0.003716 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.182229 0.001800 NO RMS Displacement 0.024967 0.001200 NO Predicted change in Energy=-4.631138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033282 0.060034 0.011725 2 6 0 0.004868 0.098179 1.440754 3 6 0 1.193878 0.192039 2.112292 4 6 0 2.420304 0.259190 1.389864 5 6 0 2.429799 0.227711 0.020229 6 6 0 1.209895 0.123167 -0.722875 7 6 0 1.174203 0.077019 -2.132073 8 6 0 -0.045314 -0.037941 -2.830048 9 6 0 -1.281714 -0.089929 -2.085697 10 6 0 -1.240003 -0.042735 -0.688050 11 1 0 -2.172355 -0.092242 -0.129249 12 6 0 -2.514635 -0.194989 -2.801073 13 6 0 -2.534498 -0.253797 -4.169218 14 6 0 -1.316484 -0.202455 -4.905751 15 6 0 -0.112901 -0.093101 -4.259045 16 1 0 0.804789 -0.026913 -4.837014 17 1 0 -1.346051 -0.241075 -5.991141 18 1 0 -3.478815 -0.333978 -4.700343 19 1 0 -3.440619 -0.226772 -2.231910 20 6 0 2.457294 -0.008066 -2.910861 21 8 0 3.202418 0.923778 -3.127481 22 1 0 2.683798 -1.015863 -3.328202 23 1 0 3.369893 0.300875 -0.516826 24 1 0 3.356557 0.342913 1.934764 25 1 0 1.209434 0.219992 3.198263 26 1 0 -0.936574 0.050380 1.982781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430048 0.000000 3 C 2.436335 1.368765 0.000000 4 C 2.821172 2.421331 1.424968 0.000000 5 C 2.468796 2.813354 2.430123 1.370029 0.000000 6 C 1.445376 2.476693 2.836048 2.438700 1.432235 7 C 2.460523 3.759373 4.245968 3.740319 2.496324 8 C 2.843487 4.273266 5.100511 4.896449 3.784288 9 C 2.445455 3.758529 4.881718 5.089828 4.279153 10 C 1.398722 2.470095 3.717635 4.219802 3.747298 11 H 2.149115 2.690998 4.054238 4.850126 4.615683 12 C 3.759519 4.942362 6.167983 6.490289 5.708401 13 C 4.882095 6.167987 7.318260 7.464356 6.513644 14 C 5.088916 6.489567 7.463944 7.335629 6.203624 15 C 4.274256 5.704224 6.510216 6.200920 4.988028 16 H 4.921401 6.329763 6.963633 6.439390 5.128187 17 H 6.152108 7.561293 8.503203 8.301502 7.114308 18 H 5.850685 7.073604 8.277846 8.499533 7.583601 19 H 4.089756 5.046330 6.366008 6.906796 6.304006 20 C 3.840457 4.996222 5.183466 4.309179 2.940686 21 O 4.590252 5.636906 5.659054 4.632470 3.315046 22 H 4.437926 5.582177 5.768696 4.894418 3.580919 23 H 3.452386 3.898281 3.414549 2.130475 1.085154 24 H 3.907571 3.396728 2.175192 1.086506 2.130164 25 H 3.424026 2.134163 1.086442 2.176706 3.404298 26 H 2.168201 1.087378 2.139080 3.415228 3.900707 6 7 8 9 10 6 C 0.000000 7 C 1.410405 0.000000 8 C 2.457984 1.409825 0.000000 9 C 2.847949 2.462022 1.444107 0.000000 10 C 2.455756 2.815658 2.452644 1.399066 0.000000 11 H 3.440699 3.903767 3.438250 2.149636 1.088112 12 C 4.276945 3.758866 2.474480 1.429298 2.472394 13 C 5.102927 4.244274 2.834785 2.436674 3.720054 14 C 4.897456 3.738304 2.439565 2.822511 4.221417 15 C 3.781674 2.491905 1.431657 2.467707 3.744984 16 H 4.136759 2.732028 2.179612 3.453580 4.625509 17 H 5.866870 4.620095 3.424279 3.908897 5.307859 18 H 6.165487 5.330619 3.921041 3.423913 4.603867 19 H 4.901728 4.625888 3.452756 2.168173 2.694455 20 C 2.522005 1.503354 2.504091 3.829854 4.314174 21 O 3.223857 2.412778 3.400167 4.713848 5.159465 22 H 3.202734 2.214496 2.941520 4.257518 4.828415 23 H 2.177068 2.734993 4.138772 4.924584 4.625854 24 H 3.423374 4.623043 5.866960 6.153456 5.306246 25 H 3.922333 5.332369 6.162910 5.849966 4.601325 26 H 3.454447 4.624728 4.895454 4.085502 2.689624 11 12 13 14 15 11 H 0.000000 12 C 2.695617 0.000000 13 C 4.059384 1.369553 0.000000 14 C 4.853826 2.421836 1.424315 0.000000 15 C 4.614820 2.811475 2.428585 1.370693 0.000000 16 H 5.570521 3.897677 3.412956 2.129634 1.086547 17 H 5.921715 3.397683 2.175310 1.086480 2.131364 18 H 4.760270 2.134522 1.086396 2.176043 3.403254 19 H 2.459223 1.087383 2.138913 3.414962 3.898827 20 C 5.401675 4.976653 5.153818 4.273029 2.903573 21 O 6.237778 5.834628 5.948454 4.985090 3.647715 22 H 5.888004 5.289178 5.340287 4.376362 3.088605 23 H 5.569673 6.331772 6.964873 6.440351 5.127306 24 H 5.917633 7.562300 8.504069 8.302251 7.112701 25 H 4.754611 7.073396 8.277758 8.499044 7.580108 26 H 2.451157 5.043386 6.363410 6.903632 6.297573 16 17 18 19 20 16 H 0.000000 17 H 2.450304 0.000000 18 H 4.296770 2.494689 0.000000 19 H 4.984978 4.303399 2.471054 0.000000 20 C 2.537951 4.899781 6.208531 5.940892 0.000000 21 O 3.094340 5.499637 6.978160 6.801159 1.212628 22 H 2.604843 4.891955 6.350239 6.271603 1.114061 23 H 5.035000 7.245824 8.050443 7.042940 2.580636 24 H 7.246052 9.234476 9.550137 7.992955 4.940844 25 H 8.049246 9.549253 9.201876 7.163056 6.239435 26 H 7.039029 7.989747 7.160647 4.910263 5.955627 21 22 23 24 25 21 O 0.000000 22 H 2.017787 0.000000 23 H 2.689158 3.179364 0.000000 24 H 5.097792 5.477014 2.451987 0.000000 25 H 6.669507 6.804103 4.298373 2.494328 0.000000 26 H 6.633917 6.515405 4.985623 4.303354 2.472148 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9558866 0.4464456 0.3073309 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4884010848 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.003121 0.008545 0.004846 Rot= 0.999999 0.000926 0.000680 0.001100 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.837399289 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069818 0.000057313 0.000121544 2 6 -0.000022766 -0.000004003 -0.000081052 3 6 0.000105605 0.000028337 0.000005297 4 6 -0.000070911 -0.000030204 0.000081560 5 6 0.000004240 0.000011080 -0.000063262 6 6 0.000188758 0.003183877 -0.000085592 7 6 0.001000293 -0.005310909 0.001458145 8 6 -0.000290632 -0.000056918 0.000015940 9 6 0.000084370 0.000056440 -0.000143866 10 6 0.000053773 -0.000029061 -0.000010228 11 1 -0.000012987 -0.000003437 0.000000705 12 6 -0.000090170 -0.000012841 -0.000063275 13 6 -0.000056207 -0.000004677 0.000045772 14 6 0.000059536 0.000020991 -0.000005703 15 6 0.000006593 0.000028637 0.000074591 16 1 -0.000090019 0.000020095 -0.000018867 17 1 -0.000031221 -0.000015647 0.000002651 18 1 0.000002398 -0.000002696 -0.000010235 19 1 0.000013217 0.000006779 0.000029195 20 6 -0.003018744 0.002677289 -0.004603302 21 8 0.002239821 -0.000726426 0.003219954 22 1 0.000031483 0.000080955 0.000016083 23 1 -0.000031009 0.000027385 0.000007357 24 1 0.000004324 0.000007242 -0.000009950 25 1 -0.000021734 -0.000005092 0.000001772 26 1 0.000011802 -0.000004510 0.000014764 ------------------------------------------------------------------- Cartesian Forces: Max 0.005310909 RMS 0.001104350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004295077 RMS 0.000482917 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-04 DEPred=-4.63D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.6864D+00 6.5559D-01 Trust test= 9.52D-01 RLast= 2.19D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00967 0.01357 0.01501 0.01656 0.01726 Eigenvalues --- 0.01823 0.01895 0.02014 0.02058 0.02082 Eigenvalues --- 0.02151 0.02155 0.02185 0.02205 0.02229 Eigenvalues --- 0.02410 0.02487 0.02540 0.02561 0.02616 Eigenvalues --- 0.02781 0.04596 0.12633 0.13215 0.13934 Eigenvalues --- 0.14699 0.15181 0.15301 0.15667 0.15852 Eigenvalues --- 0.15990 0.16110 0.18462 0.19429 0.20677 Eigenvalues --- 0.21325 0.21679 0.21925 0.22761 0.23148 Eigenvalues --- 0.24185 0.24519 0.24848 0.28968 0.30899 Eigenvalues --- 0.32651 0.33284 0.34859 0.35029 0.35137 Eigenvalues --- 0.35145 0.35189 0.35219 0.35280 0.35317 Eigenvalues --- 0.36036 0.36140 0.37817 0.38373 0.39218 Eigenvalues --- 0.40588 0.41650 0.43397 0.45858 0.46318 Eigenvalues --- 0.48026 0.49072 0.49585 0.50134 0.51654 Eigenvalues --- 0.866921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.77320224D-06 EMin= 9.66560422D-03 Quartic linear search produced a step of -0.01095. Iteration 1 RMS(Cart)= 0.00150106 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70240 -0.00004 -0.00000 -0.00011 -0.00012 2.70228 R2 2.73136 0.00003 -0.00000 0.00011 0.00011 2.73147 R3 2.64320 -0.00001 0.00001 -0.00008 -0.00008 2.64313 R4 2.58659 0.00003 0.00001 0.00009 0.00010 2.58669 R5 2.05485 -0.00000 0.00000 -0.00001 -0.00001 2.05484 R6 2.69280 -0.00006 -0.00000 -0.00022 -0.00022 2.69258 R7 2.05308 0.00000 -0.00000 0.00000 0.00000 2.05308 R8 2.58898 0.00005 0.00000 0.00014 0.00014 2.58912 R9 2.05320 -0.00000 -0.00000 0.00001 0.00001 2.05320 R10 2.70653 -0.00003 -0.00000 -0.00004 -0.00004 2.70649 R11 2.05064 -0.00003 0.00001 -0.00009 -0.00008 2.05057 R12 2.66528 0.00005 -0.00002 0.00037 0.00035 2.66563 R13 2.66418 0.00035 -0.00002 0.00059 0.00057 2.66476 R14 2.84093 -0.00004 0.00004 -0.00056 -0.00052 2.84041 R15 2.72897 -0.00003 0.00000 -0.00022 -0.00022 2.72875 R16 2.70544 -0.00001 0.00000 -0.00014 -0.00013 2.70531 R17 2.64385 0.00004 0.00000 0.00004 0.00004 2.64389 R18 2.70098 0.00005 0.00001 0.00014 0.00014 2.70112 R19 2.05623 0.00001 -0.00000 0.00004 0.00004 2.05627 R20 2.58808 -0.00008 -0.00000 -0.00009 -0.00010 2.58798 R21 2.05486 0.00000 0.00000 -0.00000 -0.00000 2.05486 R22 2.69157 0.00002 0.00001 0.00007 0.00007 2.69164 R23 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R24 2.59023 0.00004 -0.00001 0.00006 0.00005 2.59028 R25 2.05315 -0.00000 -0.00000 0.00000 0.00000 2.05315 R26 2.05328 -0.00006 -0.00000 -0.00010 -0.00010 2.05317 R27 2.29154 0.00024 -0.00000 0.00027 0.00027 2.29180 R28 2.10527 -0.00007 0.00000 -0.00012 -0.00012 2.10515 A1 2.07575 -0.00000 -0.00001 0.00008 0.00007 2.07582 A2 2.12341 0.00003 0.00002 0.00011 0.00013 2.12355 A3 2.08401 -0.00003 -0.00001 -0.00019 -0.00020 2.08381 A4 2.11212 0.00002 0.00000 0.00007 0.00007 2.11219 A5 2.06445 0.00001 0.00000 0.00012 0.00012 2.06457 A6 2.10662 -0.00003 -0.00001 -0.00018 -0.00019 2.10643 A7 2.09687 -0.00001 0.00001 -0.00010 -0.00010 2.09677 A8 2.09972 -0.00002 -0.00001 -0.00013 -0.00014 2.09958 A9 2.08659 0.00003 0.00000 0.00023 0.00023 2.08682 A10 2.10798 0.00000 -0.00001 0.00006 0.00005 2.10802 A11 2.08406 0.00001 0.00001 0.00009 0.00010 2.08415 A12 2.09113 -0.00001 0.00000 -0.00015 -0.00014 2.09099 A13 2.11118 0.00001 0.00000 0.00008 0.00008 2.11126 A14 2.09350 0.00001 -0.00001 -0.00007 -0.00008 2.09342 A15 2.07834 -0.00001 0.00001 -0.00001 -0.00001 2.07833 A16 2.06245 -0.00001 0.00001 -0.00018 -0.00017 2.06228 A17 2.07671 0.00002 -0.00000 0.00032 0.00031 2.07703 A18 2.14402 -0.00000 -0.00001 -0.00014 -0.00014 2.14387 A19 2.11673 -0.00001 0.00003 -0.00048 -0.00045 2.11628 A20 2.09191 -0.00027 -0.00005 -0.00123 -0.00127 2.09064 A21 2.06825 0.00040 0.00007 0.00180 0.00188 2.07013 A22 2.08099 -0.00007 -0.00002 0.00016 0.00013 2.08112 A23 2.13902 0.00018 0.00002 0.00015 0.00017 2.13919 A24 2.06312 -0.00011 0.00001 -0.00031 -0.00030 2.06282 A25 2.08080 0.00001 0.00001 0.00005 0.00006 2.08085 A26 2.07510 0.00010 -0.00001 0.00035 0.00035 2.07545 A27 2.12727 -0.00012 -0.00000 -0.00040 -0.00040 2.12687 A28 2.12703 0.00008 -0.00000 0.00016 0.00016 2.12718 A29 2.07790 -0.00003 0.00000 -0.00005 -0.00005 2.07785 A30 2.07825 -0.00005 -0.00000 -0.00010 -0.00010 2.07814 A31 2.11257 -0.00002 -0.00000 -0.00008 -0.00008 2.11249 A32 2.06547 -0.00002 -0.00001 -0.00027 -0.00027 2.06519 A33 2.10514 0.00004 0.00001 0.00035 0.00036 2.10550 A34 2.09744 -0.00005 0.00000 -0.00021 -0.00021 2.09722 A35 2.09920 0.00004 0.00000 0.00020 0.00020 2.09941 A36 2.08653 0.00001 -0.00000 0.00001 0.00001 2.08653 A37 2.10575 0.00004 0.00000 0.00014 0.00014 2.10588 A38 2.08523 -0.00005 -0.00000 -0.00025 -0.00025 2.08498 A39 2.09217 0.00001 0.00000 0.00012 0.00012 2.09229 A40 2.11234 0.00003 -0.00000 0.00012 0.00011 2.11245 A41 2.08142 0.00005 -0.00001 0.00026 0.00025 2.08168 A42 2.08922 -0.00008 0.00001 -0.00038 -0.00037 2.08885 A43 2.18156 0.00028 -0.00004 0.00113 0.00111 2.18266 A44 2.00290 -0.00003 0.00003 -0.00038 -0.00034 2.00257 A45 2.09821 -0.00013 -0.00001 -0.00076 -0.00075 2.09746 D1 -0.00068 0.00004 0.00001 0.00052 0.00052 -0.00016 D2 3.14121 0.00000 -0.00001 0.00048 0.00046 -3.14151 D3 3.13568 0.00011 0.00004 0.00046 0.00050 3.13618 D4 -0.00562 0.00007 0.00002 0.00042 0.00045 -0.00517 D5 -0.00480 -0.00007 -0.00001 -0.00072 -0.00073 -0.00553 D6 3.13459 -0.00011 -0.00003 -0.00013 -0.00015 3.13444 D7 -3.14128 -0.00014 -0.00005 -0.00067 -0.00071 3.14119 D8 -0.00189 -0.00018 -0.00006 -0.00008 -0.00014 -0.00203 D9 -3.13356 -0.00023 -0.00011 -0.00084 -0.00094 -3.13450 D10 0.00275 -0.00004 -0.00004 -0.00016 -0.00020 0.00256 D11 0.00278 -0.00016 -0.00007 -0.00089 -0.00096 0.00182 D12 3.13909 0.00004 -0.00001 -0.00021 -0.00021 3.13887 D13 0.00458 0.00001 0.00000 -0.00011 -0.00010 0.00448 D14 -3.14142 -0.00001 -0.00000 -0.00005 -0.00006 -3.14147 D15 -3.13731 0.00004 0.00002 -0.00007 -0.00004 -3.13736 D16 -0.00013 0.00002 0.00001 -0.00001 0.00000 -0.00013 D17 -0.00289 -0.00002 -0.00001 -0.00009 -0.00010 -0.00299 D18 3.13160 -0.00002 -0.00001 -0.00050 -0.00051 3.13110 D19 -3.14010 -0.00000 0.00000 -0.00015 -0.00015 -3.14025 D20 -0.00561 0.00000 0.00000 -0.00055 -0.00055 -0.00616 D21 -0.00281 -0.00000 -0.00000 -0.00013 -0.00013 -0.00294 D22 3.11900 0.00002 -0.00000 -0.00057 -0.00058 3.11842 D23 -3.13727 -0.00001 -0.00000 0.00028 0.00028 -3.13700 D24 -0.01546 0.00001 -0.00000 -0.00017 -0.00017 -0.01563 D25 0.00656 0.00005 0.00001 0.00053 0.00055 0.00710 D26 -3.13274 0.00010 0.00003 -0.00008 -0.00005 -3.13280 D27 -3.11542 0.00002 0.00001 0.00097 0.00099 -3.11443 D28 0.02846 0.00007 0.00003 0.00036 0.00039 0.02885 D29 -0.00749 0.00052 0.00024 0.00106 0.00130 -0.00620 D30 -3.02692 -0.00066 -0.00040 0.00001 -0.00038 -3.02731 D31 3.13179 0.00047 0.00022 0.00168 0.00190 3.13369 D32 0.11236 -0.00070 -0.00041 0.00063 0.00022 0.11258 D33 0.01568 -0.00052 -0.00028 -0.00108 -0.00135 0.01433 D34 -3.13667 -0.00047 -0.00020 -0.00195 -0.00215 -3.13882 D35 3.03672 0.00060 0.00035 -0.00025 0.00010 3.03682 D36 -0.11563 0.00065 0.00043 -0.00113 -0.00070 -0.11633 D37 -1.36135 0.00430 -0.00000 0.00000 -0.00000 -1.36136 D38 1.81479 0.00055 -0.00114 0.00051 -0.00063 1.81415 D39 1.89903 0.00318 -0.00062 -0.00086 -0.00148 1.89754 D40 -1.20801 -0.00057 -0.00176 -0.00036 -0.00212 -1.21013 D41 -0.01455 0.00017 0.00014 0.00011 0.00025 -0.01430 D42 3.13236 0.00011 0.00010 0.00005 0.00016 3.13251 D43 3.13734 0.00013 0.00006 0.00095 0.00101 3.13835 D44 0.00106 0.00006 0.00003 0.00089 0.00092 0.00198 D45 -3.13937 -0.00010 -0.00008 0.00017 0.00009 -3.13928 D46 -0.01934 -0.00007 -0.00007 -0.00018 -0.00025 -0.01959 D47 -0.00843 -0.00005 0.00000 -0.00070 -0.00070 -0.00913 D48 3.11159 -0.00002 0.00001 -0.00105 -0.00104 3.11056 D49 0.00544 0.00016 0.00004 0.00087 0.00091 0.00635 D50 -3.13087 -0.00003 -0.00003 0.00019 0.00016 -3.13071 D51 3.14156 0.00023 0.00007 0.00093 0.00100 -3.14063 D52 0.00525 0.00003 0.00000 0.00025 0.00025 0.00550 D53 0.00645 -0.00003 -0.00003 -0.00039 -0.00041 0.00603 D54 -3.13458 0.00000 -0.00002 -0.00018 -0.00020 -3.13478 D55 -3.12969 -0.00010 -0.00006 -0.00045 -0.00051 -3.13020 D56 0.01247 -0.00006 -0.00005 -0.00025 -0.00030 0.01217 D57 -0.00673 -0.00001 0.00001 -0.00034 -0.00033 -0.00707 D58 3.14115 0.00001 0.00001 0.00004 0.00004 3.14119 D59 3.13428 -0.00005 -0.00001 -0.00054 -0.00055 3.13373 D60 -0.00102 -0.00002 -0.00001 -0.00017 -0.00017 -0.00120 D61 -0.00075 0.00003 0.00002 0.00055 0.00057 -0.00018 D62 -3.13214 0.00001 0.00000 0.00027 0.00027 -3.13187 D63 3.13460 0.00001 0.00002 0.00018 0.00020 3.13480 D64 0.00321 -0.00002 0.00000 -0.00010 -0.00010 0.00311 D65 0.00843 0.00000 -0.00002 -0.00001 -0.00004 0.00839 D66 -3.11150 -0.00003 -0.00004 0.00033 0.00029 -3.11121 D67 3.13978 0.00002 -0.00001 0.00027 0.00026 3.14004 D68 0.01985 -0.00001 -0.00002 0.00061 0.00059 0.02044 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.006148 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-1.435060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033220 0.059095 0.011445 2 6 0 0.004907 0.097894 1.440396 3 6 0 1.193852 0.192862 2.111996 4 6 0 2.420121 0.260395 1.389563 5 6 0 2.429677 0.228078 0.019875 6 6 0 1.209956 0.122088 -0.723280 7 6 0 1.174643 0.075119 -2.132645 8 6 0 -0.045356 -0.039014 -2.830527 9 6 0 -1.281588 -0.090922 -2.086118 10 6 0 -1.239789 -0.044201 -0.688436 11 1 0 -2.172187 -0.093810 -0.129683 12 6 0 -2.514935 -0.195317 -2.801005 13 6 0 -2.535357 -0.253098 -4.169135 14 6 0 -1.317475 -0.200908 -4.905901 15 6 0 -0.113624 -0.092442 -4.259487 16 1 0 0.803576 -0.025349 -4.838025 17 1 0 -1.347550 -0.238462 -5.991316 18 1 0 -3.479792 -0.332739 -4.700132 19 1 0 -3.440502 -0.227196 -2.231170 20 6 0 2.458740 -0.009568 -2.909288 21 8 0 3.204472 0.921938 -3.126058 22 1 0 2.686541 -1.017696 -3.324949 23 1 0 3.369695 0.302094 -0.517114 24 1 0 3.356353 0.345477 1.934295 25 1 0 1.209163 0.221342 3.197959 26 1 0 -0.936435 0.049756 1.982555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429985 0.000000 3 C 2.436373 1.368815 0.000000 4 C 2.821102 2.421208 1.424853 0.000000 5 C 2.468702 2.813243 2.430118 1.370102 0.000000 6 C 1.445434 2.476737 2.836206 2.438798 1.432212 7 C 2.460958 3.759710 4.246317 3.740520 2.496367 8 C 2.843691 4.273412 5.100778 4.896671 3.784431 9 C 2.445546 3.758593 4.881854 5.089836 4.279072 10 C 1.398682 2.470098 3.717691 4.219692 3.747108 11 H 2.149064 2.691029 4.054322 4.850038 4.615532 12 C 3.759457 4.942172 6.167931 6.490248 5.708399 13 C 4.882152 6.167899 7.318367 7.464554 6.513901 14 C 5.088930 6.489488 7.464094 7.335890 6.203906 15 C 4.274376 5.704291 6.510506 6.201300 4.988392 16 H 4.921862 6.330216 6.964390 6.440320 5.129096 17 H 6.152166 7.561258 8.503437 8.301902 7.114740 18 H 5.850756 7.073517 8.277940 8.499716 7.583852 19 H 4.089114 5.045485 6.365279 6.906110 6.303450 20 C 3.839956 4.995257 5.182105 4.307492 2.938931 21 O 4.590324 5.636378 5.657858 4.630732 3.313404 22 H 4.437128 5.580700 5.766623 4.891944 3.578517 23 H 3.452283 3.898120 3.414447 2.130457 1.085113 24 H 3.907502 3.396678 2.175151 1.086509 2.130144 25 H 3.423990 2.134127 1.086444 2.176749 3.404396 26 H 2.168215 1.087372 2.139008 3.415036 3.900592 6 7 8 9 10 6 C 0.000000 7 C 1.410589 0.000000 8 C 2.458099 1.410128 0.000000 9 C 2.847892 2.462276 1.443991 0.000000 10 C 2.455630 2.815929 2.452601 1.399087 0.000000 11 H 3.440620 3.904058 3.438165 2.149608 1.088133 12 C 4.276974 3.759365 2.474697 1.429374 2.472202 13 C 5.103142 4.244893 2.835103 2.436637 3.719866 14 C 4.897606 3.738688 2.439605 2.822155 4.221090 15 C 3.781884 2.492221 1.431587 2.467321 3.744727 16 H 4.137391 2.732557 2.179661 3.453289 4.625450 17 H 5.867115 4.620512 3.424336 3.908541 5.307532 18 H 6.165708 5.331238 3.921358 3.423981 4.603756 19 H 4.901275 4.626085 3.452775 2.168068 2.693818 20 C 2.520996 1.503081 2.505507 3.830702 4.314220 21 O 3.223537 2.413333 3.401786 4.715092 5.160124 22 H 3.201264 2.213972 2.943728 4.259068 4.828557 23 H 2.177011 2.734907 4.138938 4.924497 4.625647 24 H 3.423394 4.623089 5.867110 6.153426 5.306136 25 H 3.922495 5.332720 6.163136 5.850027 4.601298 26 H 3.454529 4.625166 4.895678 4.085709 2.689804 11 12 13 14 15 11 H 0.000000 12 C 2.695134 0.000000 13 C 4.058872 1.369502 0.000000 14 C 4.853274 2.421679 1.424355 0.000000 15 C 4.614430 2.811414 2.428738 1.370719 0.000000 16 H 5.570309 3.897545 3.412882 2.129386 1.086492 17 H 5.921123 3.397460 2.175189 1.086481 2.131462 18 H 4.759824 2.134599 1.086396 2.176083 3.403380 19 H 2.458183 1.087383 2.139080 3.414984 3.898761 20 C 5.401739 4.978320 5.156309 4.275847 2.906366 21 O 6.238467 5.836569 5.950997 4.987647 3.650122 22 H 5.888169 5.292087 5.344669 4.381632 3.093604 23 H 5.569498 6.331861 6.965281 6.440809 5.127819 24 H 5.917578 7.562245 8.504258 8.302498 7.113048 25 H 4.754582 7.073195 8.277717 8.499102 7.580351 26 H 2.451376 5.043231 6.363298 6.903539 6.297644 16 17 18 19 20 16 H 0.000000 17 H 2.450069 0.000000 18 H 4.296597 2.494494 0.000000 19 H 4.984840 4.303402 2.471529 0.000000 20 C 2.541622 4.902972 6.211096 5.942075 0.000000 21 O 3.097174 5.502467 6.980781 6.802721 1.212769 22 H 2.611458 4.898022 6.354837 6.273906 1.113997 23 H 5.036116 7.246482 8.050846 7.042508 2.578657 24 H 7.246965 9.234880 9.550313 7.992264 4.938832 25 H 8.049994 9.549397 9.201801 7.162124 6.238046 26 H 7.039431 7.989663 7.160536 4.909433 5.954901 21 22 23 24 25 21 O 0.000000 22 H 2.017421 0.000000 23 H 2.686651 3.176867 0.000000 24 H 5.095345 5.474169 2.451829 0.000000 25 H 6.668228 6.801925 4.298393 2.494530 0.000000 26 H 6.633681 6.514215 4.985456 4.303232 2.471890 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9557416 0.4464235 0.3072976 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4576796334 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000007 -0.000291 -0.000087 Rot= 1.000000 0.000032 0.000024 0.000087 Ang= 0.01 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) = -652.837400757 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025502 -0.000000030 0.000029672 2 6 -0.000000436 -0.000004452 -0.000019414 3 6 0.000012025 -0.000000019 -0.000002619 4 6 -0.000004422 0.000002205 0.000003603 5 6 0.000001821 -0.000000205 0.000008022 6 6 0.000163713 0.003194536 -0.000125547 7 6 0.000716863 -0.005051321 0.001734368 8 6 -0.000017533 -0.000009456 -0.000004715 9 6 0.000023126 0.000015786 -0.000022991 10 6 0.000004034 -0.000000115 0.000010508 11 1 -0.000003958 -0.000001957 -0.000004681 12 6 -0.000019611 -0.000009759 -0.000018537 13 6 -0.000018731 0.000016020 0.000018690 14 6 0.000017150 -0.000015095 0.000008837 15 6 -0.000000731 0.000002732 -0.000005950 16 1 -0.000013654 -0.000001850 -0.000001432 17 1 -0.000006009 0.000000631 0.000001692 18 1 0.000001017 -0.000002532 -0.000003183 19 1 0.000003562 -0.000002247 0.000005826 20 6 -0.002816000 0.002621749 -0.004947183 21 8 0.001986310 -0.000787760 0.003334418 22 1 0.000010809 0.000026125 -0.000005041 23 1 -0.000007578 0.000006451 0.000010388 24 1 0.000001245 -0.000001085 -0.000004171 25 1 -0.000005283 -0.000000980 -0.000001498 26 1 -0.000002229 0.000002628 0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.005051321 RMS 0.001099275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004259272 RMS 0.000473809 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.47D-06 DEPred=-1.44D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-03 DXNew= 1.6864D+00 1.9697D-02 Trust test= 1.02D+00 RLast= 6.57D-03 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00967 0.01355 0.01556 0.01656 0.01726 Eigenvalues --- 0.01824 0.01895 0.02012 0.02057 0.02080 Eigenvalues --- 0.02155 0.02157 0.02186 0.02207 0.02231 Eigenvalues --- 0.02412 0.02482 0.02531 0.02589 0.02617 Eigenvalues --- 0.02783 0.04588 0.12662 0.13086 0.13912 Eigenvalues --- 0.14662 0.15122 0.15300 0.15668 0.15858 Eigenvalues --- 0.15989 0.16106 0.18717 0.19466 0.20613 Eigenvalues --- 0.21326 0.21598 0.22000 0.22740 0.23181 Eigenvalues --- 0.23993 0.24469 0.24746 0.28829 0.30948 Eigenvalues --- 0.32577 0.33273 0.34858 0.35034 0.35137 Eigenvalues --- 0.35144 0.35188 0.35219 0.35280 0.35318 Eigenvalues --- 0.36027 0.36156 0.37817 0.38265 0.39242 Eigenvalues --- 0.40591 0.41595 0.43232 0.45784 0.46447 Eigenvalues --- 0.47503 0.49049 0.49664 0.49794 0.50553 Eigenvalues --- 0.864541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.55677949D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94418 0.05582 Iteration 1 RMS(Cart)= 0.00023502 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70228 -0.00002 0.00001 -0.00006 -0.00005 2.70223 R2 2.73147 0.00002 -0.00001 0.00009 0.00008 2.73156 R3 2.64313 0.00002 0.00000 -0.00003 -0.00003 2.64309 R4 2.58669 0.00000 -0.00001 0.00001 0.00000 2.58669 R5 2.05484 0.00000 0.00000 0.00001 0.00001 2.05484 R6 2.69258 -0.00000 0.00001 -0.00003 -0.00002 2.69256 R7 2.05308 -0.00000 -0.00000 -0.00000 -0.00000 2.05308 R8 2.58912 -0.00000 -0.00001 0.00000 -0.00001 2.58911 R9 2.05320 -0.00000 -0.00000 -0.00000 -0.00000 2.05320 R10 2.70649 0.00000 0.00000 0.00001 0.00001 2.70650 R11 2.05057 -0.00001 0.00000 -0.00003 -0.00002 2.05054 R12 2.66563 -0.00001 -0.00002 0.00003 0.00002 2.66564 R13 2.66476 0.00002 -0.00003 0.00014 0.00011 2.66487 R14 2.84041 0.00003 0.00003 0.00002 0.00005 2.84046 R15 2.72875 -0.00001 0.00001 -0.00004 -0.00003 2.72872 R16 2.70531 0.00000 0.00001 -0.00001 -0.00000 2.70531 R17 2.64389 0.00002 -0.00000 0.00000 -0.00000 2.64389 R18 2.70112 0.00001 -0.00001 0.00005 0.00004 2.70117 R19 2.05627 0.00000 -0.00000 0.00001 0.00001 2.05628 R20 2.58798 -0.00002 0.00001 -0.00006 -0.00006 2.58793 R21 2.05486 0.00000 0.00000 -0.00000 -0.00000 2.05486 R22 2.69164 0.00001 -0.00000 0.00004 0.00004 2.69168 R23 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 R24 2.59028 0.00000 -0.00000 0.00001 0.00000 2.59029 R25 2.05315 -0.00000 -0.00000 -0.00000 -0.00000 2.05315 R26 2.05317 -0.00001 0.00001 -0.00003 -0.00002 2.05315 R27 2.29180 0.00002 -0.00001 0.00005 0.00003 2.29184 R28 2.10515 -0.00002 0.00001 -0.00007 -0.00006 2.10509 A1 2.07582 -0.00000 -0.00000 0.00003 0.00002 2.07584 A2 2.12355 0.00001 -0.00001 0.00000 -0.00000 2.12354 A3 2.08381 -0.00000 0.00001 -0.00003 -0.00002 2.08379 A4 2.11219 0.00000 -0.00000 0.00001 0.00001 2.11220 A5 2.06457 -0.00000 -0.00001 -0.00000 -0.00001 2.06456 A6 2.10643 -0.00000 0.00001 -0.00001 -0.00000 2.10642 A7 2.09677 0.00000 0.00001 -0.00001 -0.00001 2.09676 A8 2.09958 -0.00001 0.00001 -0.00004 -0.00004 2.09955 A9 2.08682 0.00000 -0.00001 0.00006 0.00004 2.08687 A10 2.10802 0.00000 -0.00000 0.00001 0.00001 2.10803 A11 2.08415 0.00000 -0.00001 0.00004 0.00004 2.08419 A12 2.09099 -0.00000 0.00001 -0.00005 -0.00004 2.09094 A13 2.11126 -0.00000 -0.00000 0.00003 0.00003 2.11129 A14 2.09342 -0.00000 0.00000 -0.00005 -0.00005 2.09337 A15 2.07833 0.00001 0.00000 0.00002 0.00002 2.07835 A16 2.06228 0.00000 0.00001 -0.00007 -0.00006 2.06222 A17 2.07703 -0.00006 -0.00002 0.00004 0.00003 2.07705 A18 2.14387 0.00006 0.00001 0.00003 0.00003 2.14391 A19 2.11628 0.00010 0.00002 -0.00007 -0.00005 2.11623 A20 2.09064 0.00001 0.00007 -0.00003 0.00004 2.09068 A21 2.07013 0.00001 -0.00010 0.00010 -0.00001 2.07013 A22 2.08112 -0.00006 -0.00001 0.00001 -0.00000 2.08112 A23 2.13919 0.00007 -0.00001 0.00011 0.00010 2.13929 A24 2.06282 -0.00001 0.00002 -0.00012 -0.00010 2.06272 A25 2.08085 0.00001 -0.00000 0.00003 0.00003 2.08088 A26 2.07545 0.00002 -0.00002 0.00013 0.00011 2.07556 A27 2.12687 -0.00002 0.00002 -0.00017 -0.00014 2.12673 A28 2.12718 0.00002 -0.00001 0.00002 0.00001 2.12719 A29 2.07785 -0.00001 0.00000 0.00004 0.00004 2.07789 A30 2.07814 -0.00002 0.00001 -0.00006 -0.00005 2.07809 A31 2.11249 -0.00000 0.00000 -0.00003 -0.00003 2.11246 A32 2.06519 -0.00000 0.00002 -0.00008 -0.00007 2.06513 A33 2.10550 0.00001 -0.00002 0.00011 0.00009 2.10559 A34 2.09722 -0.00001 0.00001 -0.00008 -0.00007 2.09715 A35 2.09941 0.00001 -0.00001 0.00009 0.00007 2.09948 A36 2.08653 0.00000 -0.00000 -0.00000 -0.00000 2.08653 A37 2.10588 0.00001 -0.00001 0.00008 0.00008 2.10596 A38 2.08498 -0.00001 0.00001 -0.00010 -0.00008 2.08489 A39 2.09229 -0.00000 -0.00001 0.00001 0.00001 2.09229 A40 2.11245 -0.00001 -0.00001 0.00001 0.00000 2.11246 A41 2.08168 0.00001 -0.00001 0.00009 0.00007 2.08175 A42 2.08885 -0.00000 0.00002 -0.00010 -0.00007 2.08877 A43 2.18266 0.00004 -0.00006 0.00004 -0.00002 2.18264 A44 2.00257 0.00006 0.00002 0.00011 0.00013 2.00269 A45 2.09746 0.00002 0.00004 -0.00015 -0.00011 2.09735 D1 -0.00016 0.00003 -0.00003 0.00008 0.00005 -0.00011 D2 -3.14151 -0.00001 -0.00003 0.00001 -0.00002 -3.14153 D3 3.13618 0.00010 -0.00003 0.00009 0.00006 3.13625 D4 -0.00517 0.00007 -0.00003 0.00003 0.00000 -0.00517 D5 -0.00553 -0.00005 0.00004 -0.00018 -0.00014 -0.00567 D6 3.13444 -0.00011 0.00001 -0.00003 -0.00002 3.13442 D7 3.14119 -0.00012 0.00004 -0.00020 -0.00016 3.14103 D8 -0.00203 -0.00018 0.00001 -0.00005 -0.00004 -0.00206 D9 -3.13450 -0.00021 0.00005 0.00003 0.00008 -3.13442 D10 0.00256 -0.00004 0.00001 0.00002 0.00003 0.00259 D11 0.00182 -0.00014 0.00005 0.00004 0.00010 0.00191 D12 3.13887 0.00004 0.00001 0.00003 0.00005 3.13892 D13 0.00448 0.00001 0.00001 0.00005 0.00005 0.00453 D14 -3.14147 -0.00001 0.00000 -0.00001 -0.00000 -3.14148 D15 -3.13736 0.00004 0.00000 0.00012 0.00012 -3.13724 D16 -0.00013 0.00002 -0.00000 0.00006 0.00006 -0.00006 D17 -0.00299 -0.00002 0.00001 -0.00006 -0.00005 -0.00304 D18 3.13110 -0.00001 0.00003 -0.00009 -0.00006 3.13104 D19 -3.14025 -0.00000 0.00001 -0.00001 0.00000 -3.14025 D20 -0.00616 0.00001 0.00003 -0.00004 -0.00001 -0.00617 D21 -0.00294 0.00000 0.00001 -0.00006 -0.00005 -0.00299 D22 3.11842 0.00004 0.00003 -0.00011 -0.00008 3.11834 D23 -3.13700 -0.00001 -0.00002 -0.00003 -0.00004 -3.13704 D24 -0.01563 0.00002 0.00001 -0.00008 -0.00008 -0.01571 D25 0.00710 0.00003 -0.00003 0.00018 0.00015 0.00725 D26 -3.13280 0.00010 0.00000 0.00001 0.00002 -3.13278 D27 -3.11443 0.00000 -0.00006 0.00023 0.00018 -3.11426 D28 0.02885 0.00006 -0.00002 0.00007 0.00005 0.02890 D29 -0.00620 0.00050 -0.00007 -0.00010 -0.00017 -0.00637 D30 -3.02731 -0.00061 0.00002 -0.00009 -0.00007 -3.02738 D31 3.13369 0.00043 -0.00011 0.00006 -0.00004 3.13364 D32 0.11258 -0.00068 -0.00001 0.00007 0.00006 0.11264 D33 0.01433 -0.00050 0.00008 0.00024 0.00032 0.01465 D34 -3.13882 -0.00043 0.00012 0.00020 0.00032 -3.13850 D35 3.03682 0.00060 -0.00001 0.00023 0.00022 3.03704 D36 -0.11633 0.00067 0.00004 0.00018 0.00022 -0.11611 D37 -1.36136 0.00426 0.00000 0.00000 0.00000 -1.36136 D38 1.81415 0.00055 0.00004 0.00009 0.00013 1.81428 D39 1.89754 0.00317 0.00008 0.00002 0.00010 1.89765 D40 -1.21013 -0.00054 0.00012 0.00011 0.00023 -1.20990 D41 -0.01430 0.00017 -0.00001 -0.00024 -0.00026 -0.01455 D42 3.13251 0.00011 -0.00001 -0.00006 -0.00006 3.13245 D43 3.13835 0.00011 -0.00006 -0.00020 -0.00026 3.13809 D44 0.00198 0.00004 -0.00005 -0.00001 -0.00007 0.00191 D45 -3.13928 -0.00010 -0.00000 0.00000 -0.00000 -3.13928 D46 -0.01959 -0.00006 0.00001 0.00006 0.00008 -0.01951 D47 -0.00913 -0.00003 0.00004 -0.00004 -0.00000 -0.00913 D48 3.11056 0.00001 0.00006 0.00002 0.00008 3.11063 D49 0.00635 0.00014 -0.00005 0.00010 0.00005 0.00639 D50 -3.13071 -0.00003 -0.00001 0.00011 0.00010 -3.13061 D51 -3.14063 0.00020 -0.00006 -0.00009 -0.00015 -3.14077 D52 0.00550 0.00003 -0.00001 -0.00008 -0.00010 0.00541 D53 0.00603 -0.00003 0.00002 -0.00004 -0.00002 0.00601 D54 -3.13478 0.00000 0.00001 -0.00005 -0.00004 -3.13482 D55 -3.13020 -0.00009 0.00003 0.00015 0.00018 -3.13002 D56 0.01217 -0.00006 0.00002 0.00014 0.00016 0.01233 D57 -0.00707 -0.00000 0.00002 0.00015 0.00017 -0.00690 D58 3.14119 0.00001 -0.00000 -0.00002 -0.00002 3.14117 D59 3.13373 -0.00003 0.00003 0.00016 0.00019 3.13392 D60 -0.00120 -0.00002 0.00001 -0.00001 -0.00001 -0.00120 D61 -0.00018 0.00002 -0.00003 -0.00021 -0.00024 -0.00042 D62 -3.13187 0.00000 -0.00002 -0.00013 -0.00015 -3.13202 D63 3.13480 0.00000 -0.00001 -0.00004 -0.00005 3.13475 D64 0.00311 -0.00001 0.00001 0.00004 0.00004 0.00315 D65 0.00839 -0.00000 0.00000 0.00015 0.00016 0.00855 D66 -3.11121 -0.00004 -0.00002 0.00009 0.00007 -3.11113 D67 3.14004 0.00001 -0.00001 0.00008 0.00006 3.14011 D68 0.02044 -0.00002 -0.00003 0.00001 -0.00002 0.02042 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-3.360549D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4454 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3987 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3688 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4249 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3701 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4322 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0851 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4106 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4101 -DE/DX = 0.0 ! ! R14 R(7,20) 1.5031 -DE/DX = 0.0 ! ! R15 R(8,9) 1.444 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4316 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3991 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4294 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3695 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4244 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3707 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0865 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2128 -DE/DX = 0.0 ! ! R28 R(20,22) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9356 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.6702 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.3936 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0195 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2911 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.6894 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1362 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.2973 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5661 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7807 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.4132 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.8047 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9664 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.944 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.0797 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.1601 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0049 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 122.8349 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 121.2539 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 119.7846 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.6099 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.2396 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 122.5664 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 118.1907 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.2241 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.9145 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.8607 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.8787 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0521 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0688 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0367 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3269 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6364 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1621 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.2873 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5495 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.6582 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4603 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.8791 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0347 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.2712 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.6822 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.0573 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.7387 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 120.1757 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.009 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.9953 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.6901 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.2962 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) -0.3168 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.5899 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) 179.9771 -DE/DX = -0.0001 ! ! D8 D(10,1,6,7) -0.1161 -DE/DX = -0.0002 ! ! D9 D(2,1,10,9) -179.5936 -DE/DX = -0.0002 ! ! D10 D(2,1,10,11) 0.1465 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.1041 -DE/DX = -0.0001 ! ! D12 D(6,1,10,11) 179.8443 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.2567 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9932 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.7573 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.0073 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1712 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.3986 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.923 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.3532 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1686 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.6725 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.7367 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.8957 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.4069 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.496 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) -178.444 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.6531 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -0.3551 -DE/DX = 0.0005 ! ! D30 D(1,6,7,20) -173.452 -DE/DX = -0.0006 ! ! D31 D(5,6,7,8) 179.5471 -DE/DX = 0.0004 ! ! D32 D(5,6,7,20) 6.4502 -DE/DX = -0.0007 ! ! D33 D(6,7,8,9) 0.8211 -DE/DX = -0.0005 ! ! D34 D(6,7,8,15) -179.8413 -DE/DX = -0.0004 ! ! D35 D(20,7,8,9) 173.997 -DE/DX = 0.0006 ! ! D36 D(20,7,8,15) -6.6654 -DE/DX = 0.0007 ! ! D37 D(6,7,20,21) -77.9999 -DE/DX = 0.0043 ! ! D38 D(6,7,20,22) 103.9434 -DE/DX = 0.0005 ! ! D39 D(8,7,20,21) 108.7213 -DE/DX = 0.0032 ! ! D40 D(8,7,20,22) -69.3354 -DE/DX = -0.0005 ! ! D41 D(7,8,9,10) -0.8193 -DE/DX = 0.0002 ! ! D42 D(7,8,9,12) 179.4798 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) 179.8141 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) 0.1132 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.8674 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) -1.1224 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) -0.5232 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.2218 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.3636 -DE/DX = 0.0001 ! ! D50 D(8,9,10,11) -179.3765 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.9447 -DE/DX = 0.0002 ! ! D52 D(12,9,10,11) 0.3152 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.3457 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.6099 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.347 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.6974 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) -0.4049 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9769 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.5496 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.0685 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.0101 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.4429 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.6108 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.1781 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.4809 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.259 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.9112 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.1713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00824310 RMS(Int)= 0.00576284 Iteration 2 RMS(Cart)= 0.00016780 RMS(Int)= 0.00576020 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00576020 Iteration 1 RMS(Cart)= 0.00349645 RMS(Int)= 0.00245811 Iteration 2 RMS(Cart)= 0.00148917 RMS(Int)= 0.00274227 Iteration 3 RMS(Cart)= 0.00063510 RMS(Int)= 0.00300856 Iteration 4 RMS(Cart)= 0.00027103 RMS(Int)= 0.00314155 Iteration 5 RMS(Cart)= 0.00011570 RMS(Int)= 0.00320132 Iteration 6 RMS(Cart)= 0.00004939 RMS(Int)= 0.00322735 Iteration 7 RMS(Cart)= 0.00002109 RMS(Int)= 0.00323856 Iteration 8 RMS(Cart)= 0.00000900 RMS(Int)= 0.00324335 Iteration 9 RMS(Cart)= 0.00000384 RMS(Int)= 0.00324541 Iteration 10 RMS(Cart)= 0.00000164 RMS(Int)= 0.00324628 Iteration 11 RMS(Cart)= 0.00000070 RMS(Int)= 0.00324666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032771 0.054773 0.009346 2 6 0 0.006620 0.098646 1.438080 3 6 0 1.196088 0.198234 2.108203 4 6 0 2.421603 0.265813 1.384386 5 6 0 2.430016 0.228233 0.014817 6 6 0 1.209764 0.116614 -0.726539 7 6 0 1.171826 0.061177 -2.135207 8 6 0 -0.048334 -0.045545 -2.833421 9 6 0 -1.283688 -0.096047 -2.087606 10 6 0 -1.240090 -0.050305 -0.689616 11 1 0 -2.172058 -0.098161 -0.129985 12 6 0 -2.518134 -0.196266 -2.801235 13 6 0 -2.540277 -0.250536 -4.169501 14 6 0 -1.323094 -0.198866 -4.907606 15 6 0 -0.118195 -0.094758 -4.262403 16 1 0 0.798512 -0.028805 -4.841835 17 1 0 -1.354599 -0.233639 -5.993071 18 1 0 -3.485482 -0.326748 -4.699631 19 1 0 -3.443072 -0.227058 -2.230321 20 6 0 2.455323 -0.005220 -2.914684 21 8 0 3.235290 0.913667 -3.051485 22 1 0 2.692939 -1.008378 -3.336749 23 1 0 3.369395 0.301536 -0.523363 24 1 0 3.358172 0.354765 1.927919 25 1 0 1.212303 0.230840 3.194035 26 1 0 -0.934170 0.051455 1.981286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429951 0.000000 3 C 2.436366 1.368874 0.000000 4 C 2.821211 2.421357 1.424910 0.000000 5 C 2.468895 2.813417 2.430174 1.370110 0.000000 6 C 1.445422 2.476581 2.835950 2.438610 1.432160 7 C 2.459716 3.758655 4.245692 3.740502 2.496708 8 C 2.844578 4.274287 5.101731 4.897696 3.785450 9 C 2.446374 3.759424 4.882695 5.090664 4.279829 10 C 1.399002 2.470539 3.718135 4.220120 3.747464 11 H 2.149267 2.691505 4.054842 4.850518 4.615906 12 C 3.760241 4.942990 6.168765 6.491067 5.709163 13 C 4.882986 6.168758 7.319247 7.465422 6.514718 14 C 5.089762 6.490330 7.464954 7.336746 6.204715 15 C 4.275219 5.705129 6.511360 6.202162 4.989220 16 H 4.922597 6.330929 6.965102 6.441044 5.129809 17 H 6.153001 7.562099 8.504303 8.302773 7.115572 18 H 5.851601 7.074408 8.278847 8.500591 7.584665 19 H 4.089704 5.046149 6.365961 6.906768 6.304054 20 C 3.839813 4.995347 5.182322 4.307737 2.938897 21 O 4.559233 5.589701 5.593976 4.556177 3.243531 22 H 4.444787 5.589347 5.774425 4.897581 3.582084 23 H 3.452450 3.898292 3.414540 2.130515 1.085101 24 H 3.907610 3.396827 2.175227 1.086508 2.130127 25 H 3.423953 2.134133 1.086442 2.176800 3.404446 26 H 2.168197 1.087376 2.139076 3.415180 3.900769 6 7 8 9 10 6 C 0.000000 7 C 1.410269 0.000000 8 C 2.459280 1.409852 0.000000 9 C 2.848690 2.461003 1.443915 0.000000 10 C 2.455812 2.814161 2.452795 1.399418 0.000000 11 H 3.440745 3.902289 3.438246 2.149764 1.088136 12 C 4.277790 3.758414 2.474604 1.429394 2.472577 13 C 5.104077 4.244435 2.834945 2.436630 3.720239 14 C 4.898594 3.738776 2.439419 2.822148 4.221421 15 C 3.782921 2.492676 1.431535 2.467411 3.745055 16 H 4.138349 2.733733 2.179714 3.453382 4.625719 17 H 5.868135 4.620916 3.424193 3.908531 5.307858 18 H 6.166634 5.330786 3.921200 3.424003 4.604175 19 H 4.901873 4.624868 3.452669 2.168057 2.694094 20 C 2.520762 1.503116 2.505299 3.830471 4.313819 21 O 3.184874 2.413335 3.427802 4.729667 5.151378 22 H 3.206027 2.213919 2.948722 4.266880 4.836728 23 H 2.177035 2.735895 4.139770 4.925049 4.625882 24 H 3.423232 4.623342 5.868124 6.154229 5.306560 25 H 3.922238 5.332095 6.164074 5.850860 4.601741 26 H 3.454420 4.623941 4.896480 4.086540 2.690290 11 12 13 14 15 11 H 0.000000 12 C 2.695360 0.000000 13 C 4.059124 1.369521 0.000000 14 C 4.853508 2.421761 1.424431 0.000000 15 C 4.614677 2.811588 2.428864 1.370732 0.000000 16 H 5.570513 3.897721 3.413020 2.129426 1.086481 17 H 5.921348 3.397503 2.175207 1.086479 2.131477 18 H 4.760147 2.134642 1.086397 2.176127 3.403470 19 H 2.458353 1.087383 2.139161 3.415107 3.898932 20 C 5.401466 4.978418 5.156623 4.276174 2.906434 21 O 6.228833 5.864850 5.996874 5.045966 3.705281 22 H 5.897459 5.301093 5.352976 4.387644 3.097420 23 H 5.569758 6.332417 6.965868 6.441384 5.128426 24 H 5.918070 7.563035 8.505093 8.303321 7.113880 25 H 4.755129 7.074025 8.278601 8.499968 7.581207 26 H 2.451983 5.044088 6.364194 6.904401 6.298480 16 17 18 19 20 16 H 0.000000 17 H 2.450141 0.000000 18 H 4.296696 2.494457 0.000000 19 H 4.985011 4.303493 2.471686 0.000000 20 C 2.541552 4.903483 6.211487 5.942106 0.000000 21 O 3.167253 5.571025 7.030206 6.824667 1.213020 22 H 2.610307 4.902941 6.363564 6.283731 1.113968 23 H 5.036642 7.247085 8.051416 7.042927 2.578380 24 H 7.247658 9.235719 9.551151 7.992896 4.939183 25 H 8.050704 9.550269 9.202720 7.162808 6.238371 26 H 7.040142 7.990520 7.161487 4.910172 5.955031 21 22 23 24 25 21 O 0.000000 22 H 2.017369 0.000000 23 H 2.604628 3.176256 0.000000 24 H 5.012178 5.478816 2.451886 0.000000 25 H 6.600397 6.810218 4.298499 2.494626 0.000000 26 H 6.592161 6.523853 4.985627 4.303375 2.471898 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9589427 0.4460232 0.3073525 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6333188554 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002878 -0.002951 0.004646 Rot= 1.000000 -0.000048 0.000731 0.000365 Ang= -0.09 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) = -652.837888446 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144797 -0.000234931 -0.000163679 2 6 0.000004619 -0.000024653 0.000045404 3 6 0.000002333 0.000062459 -0.000021936 4 6 -0.000259486 -0.000059539 0.000008389 5 6 0.000350943 -0.000036737 0.000105482 6 6 0.000536964 0.003061925 0.000235055 7 6 0.000308758 -0.002397681 -0.002302571 8 6 -0.000623352 -0.000916840 0.000812766 9 6 -0.000122273 -0.000123717 -0.000045734 10 6 0.000145663 0.000204374 -0.000116216 11 1 -0.000001883 -0.000001658 0.000000457 12 6 -0.000041405 0.000006327 0.000061370 13 6 0.000011801 0.000041405 0.000023397 14 6 0.000005212 -0.000018195 -0.000003318 15 6 -0.000095193 0.000001112 0.000226456 16 1 0.000101345 -0.000042493 -0.000058312 17 1 -0.000007435 -0.000000466 -0.000002466 18 1 0.000011364 0.000000746 -0.000006122 19 1 -0.000021530 -0.000025495 -0.000019493 20 6 0.001466779 -0.000245490 0.003439870 21 8 0.000397390 -0.000156486 0.000713747 22 1 -0.001712354 0.000944609 -0.003165645 23 1 -0.000288263 -0.000001106 0.000239008 24 1 -0.000003786 0.000007000 -0.000011546 25 1 -0.000022828 -0.000002333 0.000008608 26 1 0.000001416 -0.000042135 -0.000002972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439870 RMS 0.000816425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003827772 RMS 0.000472536 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00964 0.01355 0.01555 0.01655 0.01726 Eigenvalues --- 0.01824 0.01895 0.02011 0.02057 0.02080 Eigenvalues --- 0.02155 0.02157 0.02186 0.02206 0.02231 Eigenvalues --- 0.02411 0.02483 0.02531 0.02589 0.02617 Eigenvalues --- 0.02783 0.04589 0.12661 0.13087 0.13912 Eigenvalues --- 0.14663 0.15122 0.15300 0.15668 0.15857 Eigenvalues --- 0.15989 0.16106 0.18730 0.19473 0.20617 Eigenvalues --- 0.21328 0.21604 0.21999 0.22740 0.23186 Eigenvalues --- 0.23993 0.24472 0.24746 0.28830 0.30947 Eigenvalues --- 0.32578 0.33275 0.34860 0.35034 0.35137 Eigenvalues --- 0.35144 0.35188 0.35219 0.35280 0.35319 Eigenvalues --- 0.36027 0.36156 0.37817 0.38265 0.39243 Eigenvalues --- 0.40591 0.41595 0.43235 0.45783 0.46452 Eigenvalues --- 0.47501 0.49049 0.49663 0.49793 0.50553 Eigenvalues --- 0.864541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.27256778D-04 EMin= 9.63510068D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02234954 RMS(Int)= 0.00113442 Iteration 2 RMS(Cart)= 0.00112215 RMS(Int)= 0.00021271 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00021271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021271 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70222 -0.00002 0.00000 0.00022 0.00022 2.70244 R2 2.73145 0.00033 0.00000 0.00034 0.00035 2.73180 R3 2.64373 -0.00020 0.00000 -0.00079 -0.00083 2.64290 R4 2.58680 -0.00021 0.00000 -0.00044 -0.00044 2.58635 R5 2.05484 -0.00000 0.00000 -0.00004 -0.00004 2.05481 R6 2.69269 -0.00014 0.00000 -0.00031 -0.00032 2.69237 R7 2.05308 0.00001 0.00000 0.00002 0.00002 2.05310 R8 2.58913 0.00004 0.00000 0.00016 0.00016 2.58929 R9 2.05320 -0.00001 0.00000 0.00004 0.00004 2.05325 R10 2.70639 0.00019 0.00000 0.00016 0.00017 2.70656 R11 2.05054 -0.00037 0.00000 -0.00106 -0.00106 2.04949 R12 2.66502 0.00086 0.00000 0.00319 0.00322 2.66824 R13 2.66423 0.00038 0.00000 0.00279 0.00283 2.66706 R14 2.84048 -0.00041 0.00000 -0.00511 -0.00511 2.83536 R15 2.72860 -0.00011 0.00000 -0.00080 -0.00079 2.72781 R16 2.70521 -0.00012 0.00000 -0.00029 -0.00028 2.70493 R17 2.64452 -0.00041 0.00000 -0.00050 -0.00054 2.64398 R18 2.70116 0.00000 0.00000 -0.00022 -0.00022 2.70095 R19 2.05628 0.00000 0.00000 0.00006 0.00006 2.05634 R20 2.58802 -0.00006 0.00000 0.00009 0.00008 2.58810 R21 2.05486 0.00001 0.00000 -0.00002 -0.00002 2.05484 R22 2.69178 -0.00004 0.00000 -0.00059 -0.00060 2.69119 R23 2.05299 -0.00001 0.00000 -0.00004 -0.00004 2.05296 R24 2.59031 0.00001 0.00000 0.00050 0.00050 2.59080 R25 2.05315 0.00000 0.00000 0.00003 0.00003 2.05318 R26 2.05315 0.00011 0.00000 -0.00011 -0.00011 2.05305 R27 2.29228 0.00006 0.00000 0.00096 0.00096 2.29323 R28 2.10510 -0.00002 0.00000 -0.00031 -0.00031 2.10479 A1 2.07566 0.00015 0.00000 0.00133 0.00134 2.07700 A2 2.12383 -0.00048 0.00000 -0.00195 -0.00196 2.12187 A3 2.08370 0.00033 0.00000 0.00062 0.00061 2.08431 A4 2.11215 0.00004 0.00000 -0.00026 -0.00026 2.11189 A5 2.06459 -0.00003 0.00000 -0.00007 -0.00007 2.06451 A6 2.10645 -0.00002 0.00000 0.00034 0.00034 2.10679 A7 2.09684 -0.00007 0.00000 -0.00079 -0.00080 2.09605 A8 2.09951 0.00001 0.00000 0.00042 0.00042 2.09993 A9 2.08682 0.00006 0.00000 0.00038 0.00038 2.08721 A10 2.10802 0.00017 0.00000 0.00116 0.00116 2.10918 A11 2.08420 -0.00008 0.00000 -0.00042 -0.00042 2.08377 A12 2.09095 -0.00010 0.00000 -0.00074 -0.00074 2.09021 A13 2.11105 0.00001 0.00000 -0.00002 -0.00001 2.11104 A14 2.09352 -0.00007 0.00000 0.00069 0.00068 2.09420 A15 2.07846 0.00006 0.00000 -0.00067 -0.00068 2.07779 A16 2.06262 -0.00032 0.00000 -0.00140 -0.00142 2.06120 A17 2.07571 -0.00031 0.00000 0.00082 0.00088 2.07659 A18 2.14486 0.00063 0.00000 0.00059 0.00054 2.14539 A19 2.11874 -0.00049 0.00000 -0.00368 -0.00390 2.11484 A20 2.09065 -0.00000 0.00000 0.00286 0.00245 2.09310 A21 2.07013 0.00054 0.00000 -0.00303 -0.00341 2.06672 A22 2.07978 0.00050 0.00000 0.00249 0.00255 2.08233 A23 2.14028 -0.00034 0.00000 -0.00138 -0.00143 2.13884 A24 2.06309 -0.00016 0.00000 -0.00117 -0.00120 2.06189 A25 2.08082 -0.00015 0.00000 -0.00061 -0.00062 2.08020 A26 2.07539 0.00017 0.00000 0.00117 0.00118 2.07657 A27 2.12697 -0.00002 0.00000 -0.00057 -0.00057 2.12640 A28 2.12756 0.00012 0.00000 0.00038 0.00035 2.12791 A29 2.07771 -0.00006 0.00000 -0.00035 -0.00033 2.07738 A30 2.07791 -0.00006 0.00000 -0.00004 -0.00002 2.07789 A31 2.11243 -0.00007 0.00000 -0.00020 -0.00020 2.11223 A32 2.06515 0.00006 0.00000 0.00004 0.00004 2.06518 A33 2.10561 0.00000 0.00000 0.00017 0.00016 2.10577 A34 2.09722 -0.00004 0.00000 -0.00053 -0.00053 2.09669 A35 2.09945 0.00003 0.00000 0.00036 0.00036 2.09981 A36 2.08649 0.00001 0.00000 0.00017 0.00017 2.08666 A37 2.10595 0.00001 0.00000 0.00019 0.00019 2.10614 A38 2.08490 -0.00001 0.00000 -0.00007 -0.00007 2.08483 A39 2.09230 0.00000 0.00000 -0.00012 -0.00012 2.09217 A40 2.11223 0.00009 0.00000 0.00053 0.00054 2.11277 A41 2.08185 -0.00005 0.00000 0.00089 0.00088 2.08273 A42 2.08891 -0.00004 0.00000 -0.00144 -0.00145 2.08746 A43 2.18226 -0.00017 0.00000 0.00588 0.00447 2.18673 A44 2.00248 0.00032 0.00000 -0.00206 -0.00347 1.99901 A45 2.09703 -0.00001 0.00000 0.00107 -0.00034 2.09669 D1 0.00060 0.00002 0.00000 0.00013 0.00012 0.00073 D2 3.14156 0.00001 0.00000 0.00155 0.00155 -3.14008 D3 3.13870 0.00009 0.00000 -0.00248 -0.00250 3.13620 D4 -0.00353 0.00008 0.00000 -0.00105 -0.00106 -0.00460 D5 -0.00682 -0.00001 0.00000 0.00075 0.00076 -0.00605 D6 3.13170 -0.00011 0.00000 0.00212 0.00212 3.13383 D7 3.13819 -0.00008 0.00000 0.00330 0.00333 3.14152 D8 -0.00647 -0.00017 0.00000 0.00467 0.00469 -0.00178 D9 -3.13953 -0.00007 0.00000 0.00747 0.00748 -3.13205 D10 0.00172 -0.00002 0.00000 0.00293 0.00294 0.00465 D11 -0.00145 -0.00000 0.00000 0.00486 0.00486 0.00341 D12 3.13979 0.00005 0.00000 0.00032 0.00031 3.14011 D13 0.00467 -0.00002 0.00000 -0.00101 -0.00101 0.00366 D14 3.14139 -0.00001 0.00000 0.00029 0.00029 -3.14150 D15 -3.13627 0.00000 0.00000 -0.00247 -0.00248 -3.13874 D16 0.00046 0.00001 0.00000 -0.00117 -0.00118 -0.00072 D17 -0.00360 0.00000 0.00000 0.00102 0.00102 -0.00258 D18 3.13090 0.00001 0.00000 0.00048 0.00048 3.13138 D19 -3.14036 -0.00001 0.00000 -0.00027 -0.00027 -3.14063 D20 -0.00585 0.00000 0.00000 -0.00081 -0.00081 -0.00667 D21 -0.00290 0.00001 0.00000 -0.00012 -0.00011 -0.00301 D22 3.11928 0.00002 0.00000 -0.00039 -0.00040 3.11888 D23 -3.13737 0.00000 0.00000 0.00043 0.00043 -3.13694 D24 -0.01519 0.00002 0.00000 0.00015 0.00015 -0.01505 D25 0.00800 -0.00000 0.00000 -0.00076 -0.00077 0.00723 D26 -3.13039 0.00009 0.00000 -0.00219 -0.00219 -3.13258 D27 -3.11434 -0.00001 0.00000 -0.00050 -0.00050 -3.11484 D28 0.03046 0.00008 0.00000 -0.00193 -0.00192 0.02853 D29 0.00594 0.00031 0.00000 -0.01693 -0.01690 -0.01096 D30 -3.04245 -0.00031 0.00000 0.03198 0.03204 -3.01040 D31 -3.13888 0.00021 0.00000 -0.01550 -0.01547 3.12883 D32 0.09592 -0.00041 0.00000 0.03342 0.03347 0.12939 D33 0.00234 -0.00027 0.00000 0.01940 0.01938 0.02172 D34 3.13407 -0.00021 0.00000 0.01201 0.01197 -3.13714 D35 3.05179 0.00032 0.00000 -0.02865 -0.02854 3.02325 D36 -0.09966 0.00037 0.00000 -0.03603 -0.03595 -0.13561 D37 -1.25664 0.00105 0.00000 0.00000 0.00000 -1.25664 D38 1.82768 0.00383 0.00000 0.09914 0.09909 1.92677 D39 1.97557 0.00050 0.00000 0.04760 0.04765 2.02322 D40 -1.22329 0.00328 0.00000 0.14674 0.14673 -1.07656 D41 -0.01018 0.00009 0.00000 -0.00958 -0.00959 -0.01976 D42 3.13519 0.00005 0.00000 -0.00769 -0.00771 3.12748 D43 3.14084 0.00003 0.00000 -0.00252 -0.00251 3.13834 D44 0.00302 -0.00000 0.00000 -0.00063 -0.00062 0.00239 D45 3.14151 -0.00005 0.00000 0.00620 0.00620 -3.13547 D46 -0.02108 -0.00002 0.00000 0.00483 0.00483 -0.01625 D47 -0.00985 0.00001 0.00000 -0.00110 -0.00111 -0.01096 D48 3.11074 0.00004 0.00000 -0.00247 -0.00247 3.10827 D49 0.00979 0.00004 0.00000 -0.00241 -0.00242 0.00737 D50 -3.13146 -0.00001 0.00000 0.00213 0.00212 -3.12933 D51 -3.13569 0.00008 0.00000 -0.00435 -0.00436 -3.14004 D52 0.00625 0.00003 0.00000 0.00018 0.00019 0.00644 D53 0.00531 -0.00001 0.00000 0.00171 0.00171 0.00702 D54 -3.13472 -0.00000 0.00000 0.00103 0.00103 -3.13369 D55 -3.13241 -0.00005 0.00000 0.00365 0.00364 -3.12877 D56 0.01074 -0.00004 0.00000 0.00297 0.00297 0.01371 D57 -0.00702 0.00002 0.00000 -0.00107 -0.00107 -0.00809 D58 3.14148 0.00001 0.00000 -0.00046 -0.00046 3.14102 D59 3.13298 0.00001 0.00000 -0.00037 -0.00038 3.13260 D60 -0.00171 -0.00001 0.00000 0.00023 0.00023 -0.00148 D61 0.00012 -0.00001 0.00000 -0.00070 -0.00070 -0.00058 D62 -3.13190 -0.00002 0.00000 0.00016 0.00016 -3.13174 D63 3.13486 0.00000 0.00000 -0.00131 -0.00131 3.13356 D64 0.00284 -0.00001 0.00000 -0.00045 -0.00045 0.00239 D65 0.00844 -0.00001 0.00000 0.00180 0.00180 0.01024 D66 -3.11207 -0.00004 0.00000 0.00315 0.00314 -3.10892 D67 3.14042 0.00000 0.00000 0.00093 0.00094 3.14136 D68 0.01991 -0.00003 0.00000 0.00228 0.00228 0.02219 Item Value Threshold Converged? Maximum Force 0.003693 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.160191 0.001800 NO RMS Displacement 0.022152 0.001200 NO Predicted change in Energy=-4.304356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030943 0.061528 0.011152 2 6 0 0.004786 0.097346 1.440326 3 6 0 1.192347 0.195399 2.113569 4 6 0 2.418722 0.268126 1.392042 5 6 0 2.430771 0.238360 0.022226 6 6 0 1.212503 0.129703 -0.722996 7 6 0 1.177326 0.084734 -2.133816 8 6 0 -0.043882 -0.038129 -2.830568 9 6 0 -1.279647 -0.091845 -2.086471 10 6 0 -1.237079 -0.044875 -0.688774 11 1 0 -2.169139 -0.097144 -0.129633 12 6 0 -2.513484 -0.198726 -2.799955 13 6 0 -2.534822 -0.258405 -4.168053 14 6 0 -1.317434 -0.204425 -4.905047 15 6 0 -0.113309 -0.091883 -4.259259 16 1 0 0.802410 -0.021439 -4.839617 17 1 0 -1.347845 -0.243362 -5.990418 18 1 0 -3.479301 -0.340094 -4.698622 19 1 0 -3.438446 -0.230838 -2.229168 20 6 0 2.456397 -0.016445 -2.911614 21 8 0 3.268349 0.875537 -3.044835 22 1 0 2.611503 -0.994454 -3.421518 23 1 0 3.370611 0.315872 -0.513429 24 1 0 3.354156 0.355366 1.937847 25 1 0 1.206536 0.221633 3.199612 26 1 0 -0.937198 0.043878 1.980836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430069 0.000000 3 C 2.436086 1.368638 0.000000 4 C 2.819645 2.420452 1.424741 0.000000 5 C 2.468081 2.813591 2.430896 1.370193 0.000000 6 C 1.445606 2.477820 2.837397 2.438753 1.432250 7 C 2.461978 3.761582 4.248852 3.742509 2.498648 8 C 2.843496 4.273319 5.101694 4.897821 3.786658 9 C 2.445978 3.758172 4.881966 5.089948 4.280518 10 C 1.398565 2.468911 3.716580 4.218133 3.746847 11 H 2.148693 2.688596 4.051805 4.847411 4.614628 12 C 3.759397 4.940579 6.166947 6.489796 5.709764 13 C 4.882369 6.166854 7.318230 7.465219 6.516312 14 C 5.088694 6.488690 7.464572 7.337268 6.206700 15 C 4.273959 5.703948 6.511544 6.203064 4.991244 16 H 4.922532 6.331508 6.967486 6.444369 5.133865 17 H 6.151913 7.560532 8.504098 8.303576 7.117716 18 H 5.851020 7.072262 8.277498 8.500165 7.586169 19 H 4.088470 5.042691 6.362804 6.904241 6.303699 20 C 3.838684 4.996271 5.186054 4.313219 2.944995 21 O 4.570229 5.601169 5.601919 4.558146 3.242591 22 H 4.458794 5.623569 5.836689 4.980124 3.662221 23 H 3.451151 3.897908 3.414742 2.130538 1.084543 24 H 3.906071 3.395937 2.174831 1.086532 2.129774 25 H 3.423925 2.134183 1.086453 2.176893 3.405116 26 H 2.168241 1.087357 2.139051 3.414553 3.900922 6 7 8 9 10 6 C 0.000000 7 C 1.411974 0.000000 8 C 2.459376 1.411349 0.000000 9 C 2.849378 2.463765 1.443497 0.000000 10 C 2.456034 2.816788 2.451744 1.399134 0.000000 11 H 3.440791 3.904953 3.437332 2.149520 1.088166 12 C 4.278388 3.761139 2.475008 1.429279 2.471835 13 C 5.105045 4.246870 2.835872 2.436430 3.719559 14 C 4.899161 3.739942 2.439888 2.821077 4.220057 15 C 3.783125 2.492878 1.431387 2.466041 3.743453 16 H 4.139757 2.733714 2.180084 3.452497 4.624886 17 H 5.868585 4.621419 3.424484 3.907482 5.306515 18 H 6.167603 5.333187 3.922106 3.423950 4.603650 19 H 4.902026 4.627529 3.452808 2.167969 2.693215 20 C 2.521642 1.500410 2.501686 3.826823 4.310869 21 O 3.189625 2.414064 3.442610 4.747479 5.166920 22 H 3.240826 2.209002 2.883548 4.211663 4.814684 23 H 2.176237 2.736709 4.141643 4.926012 4.625115 24 H 3.423111 4.624962 5.868499 6.153639 5.304599 25 H 3.923690 5.335264 6.163935 5.849961 4.600198 26 H 3.455328 4.626364 4.894319 4.083954 2.687866 11 12 13 14 15 11 H 0.000000 12 C 2.694348 0.000000 13 C 4.058148 1.369565 0.000000 14 C 4.851958 2.421153 1.424116 0.000000 15 C 4.613056 2.811019 2.428945 1.370995 0.000000 16 H 5.569541 3.897026 3.412370 2.128734 1.086425 17 H 5.919857 3.397022 2.174892 1.086495 2.131651 18 H 4.759328 2.134882 1.086378 2.175933 3.403609 19 H 2.457043 1.087374 2.139293 3.414633 3.898348 20 C 5.398288 4.974476 5.152616 4.272109 2.902624 21 O 6.245862 5.885882 6.018657 5.065187 3.721067 22 H 5.873348 5.223507 5.252023 4.273354 2.990158 23 H 5.568367 6.333687 6.968516 6.444749 5.131784 24 H 5.914899 7.561944 8.505222 8.304356 7.115299 25 H 4.751912 7.071779 8.277118 8.499262 7.581230 26 H 2.447784 5.039792 6.360237 6.900843 6.295715 16 17 18 19 20 16 H 0.000000 17 H 2.448916 0.000000 18 H 4.295867 2.494234 0.000000 19 H 4.984291 4.303228 2.472207 0.000000 20 C 2.540254 4.899263 6.207307 5.938086 0.000000 21 O 3.179097 5.589064 7.052911 6.846201 1.213527 22 H 2.496113 4.779103 6.257562 6.213428 1.113805 23 H 5.042354 7.250791 8.054031 7.043145 2.587955 24 H 7.251718 9.237136 9.551048 7.990437 4.945855 25 H 8.053049 9.549750 9.200799 7.159066 6.242268 26 H 7.039112 7.986992 7.157156 4.904675 5.954511 21 22 23 24 25 21 O 0.000000 22 H 2.017475 0.000000 23 H 2.594552 3.278747 0.000000 24 H 5.010495 5.576409 2.451649 0.000000 25 H 6.608463 6.876930 4.298694 2.494436 0.000000 26 H 6.605729 6.546515 4.985234 4.302859 2.472369 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9566596 0.4462462 0.3069521 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5079534078 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002908 0.007249 0.004224 Rot= 0.999998 0.001032 0.000646 0.001337 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.838302309 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020836 0.000000130 0.000041907 2 6 -0.000020396 -0.000007726 -0.000033918 3 6 0.000023611 -0.000017377 -0.000004399 4 6 -0.000006629 0.000025296 0.000000556 5 6 -0.000017234 -0.000020637 -0.000002823 6 6 0.000217608 0.004124133 -0.000076481 7 6 0.000963565 -0.006785770 0.002149838 8 6 0.000031893 -0.000043808 -0.000015704 9 6 -0.000027196 0.000062555 -0.000059706 10 6 -0.000016745 0.000012235 0.000030109 11 1 -0.000008492 -0.000009545 -0.000012857 12 6 0.000008707 -0.000031177 0.000013258 13 6 -0.000019696 0.000045390 -0.000004683 14 6 -0.000024550 -0.000054782 0.000059468 15 6 -0.000020684 0.000017733 -0.000081779 16 1 -0.000082286 0.000000660 0.000006194 17 1 0.000009195 0.000015300 0.000005129 18 1 -0.000007535 -0.000004018 0.000010087 19 1 -0.000007149 -0.000010521 -0.000008443 20 6 -0.003589532 0.004075447 -0.006293446 21 8 0.002518186 -0.001516301 0.004263804 22 1 0.000076049 0.000083454 0.000032067 23 1 -0.000004215 0.000036083 0.000001573 24 1 0.000005950 -0.000013281 -0.000010718 25 1 -0.000010817 0.000001768 -0.000008079 26 1 -0.000012446 0.000014760 -0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.006785770 RMS 0.001452855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005552596 RMS 0.000619135 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.14D-04 DEPred=-4.30D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.6864D+00 5.9642D-01 Trust test= 9.61D-01 RLast= 1.99D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01004 0.01358 0.01566 0.01659 0.01727 Eigenvalues --- 0.01824 0.01895 0.02014 0.02057 0.02082 Eigenvalues --- 0.02155 0.02157 0.02186 0.02207 0.02231 Eigenvalues --- 0.02412 0.02484 0.02533 0.02588 0.02619 Eigenvalues --- 0.02783 0.04616 0.12660 0.13085 0.13911 Eigenvalues --- 0.14667 0.15115 0.15298 0.15667 0.15856 Eigenvalues --- 0.15989 0.16101 0.18680 0.19466 0.20605 Eigenvalues --- 0.21326 0.21598 0.21998 0.22734 0.23184 Eigenvalues --- 0.23987 0.24469 0.24740 0.28825 0.30942 Eigenvalues --- 0.32574 0.33270 0.34858 0.35034 0.35137 Eigenvalues --- 0.35144 0.35188 0.35219 0.35280 0.35318 Eigenvalues --- 0.36027 0.36160 0.37817 0.38265 0.39243 Eigenvalues --- 0.40592 0.41593 0.43245 0.45776 0.46456 Eigenvalues --- 0.47481 0.49051 0.49664 0.49776 0.50547 Eigenvalues --- 0.864561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.15454882D-06 EMin= 1.00393338D-02 Quartic linear search produced a step of -0.00822. Iteration 1 RMS(Cart)= 0.00081517 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 -0.00004 -0.00000 -0.00014 -0.00014 2.70230 R2 2.73180 -0.00001 -0.00000 -0.00003 -0.00004 2.73176 R3 2.64290 0.00001 0.00001 -0.00005 -0.00004 2.64287 R4 2.58635 0.00001 0.00000 0.00004 0.00004 2.58639 R5 2.05481 0.00001 0.00000 0.00003 0.00003 2.05484 R6 2.69237 0.00000 0.00000 -0.00002 -0.00002 2.69235 R7 2.05310 -0.00001 -0.00000 -0.00003 -0.00003 2.05307 R8 2.58929 -0.00001 -0.00000 -0.00002 -0.00002 2.58927 R9 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05324 R10 2.70656 -0.00003 -0.00000 -0.00004 -0.00005 2.70651 R11 2.04949 -0.00000 0.00001 0.00000 0.00001 2.04950 R12 2.66824 0.00003 -0.00003 0.00026 0.00024 2.66848 R13 2.66706 0.00016 -0.00002 0.00032 0.00029 2.66736 R14 2.83536 0.00001 0.00004 -0.00020 -0.00015 2.83521 R15 2.72781 0.00008 0.00001 0.00019 0.00020 2.72801 R16 2.70493 0.00007 0.00000 0.00011 0.00011 2.70504 R17 2.64398 0.00003 0.00000 -0.00004 -0.00003 2.64395 R18 2.70095 -0.00001 0.00000 0.00001 0.00001 2.70095 R19 2.05634 0.00000 -0.00000 0.00001 0.00001 2.05634 R20 2.58810 -0.00006 -0.00000 -0.00013 -0.00013 2.58798 R21 2.05484 0.00000 0.00000 0.00001 0.00001 2.05485 R22 2.69119 -0.00003 0.00000 -0.00003 -0.00003 2.69116 R23 2.05296 0.00000 0.00000 -0.00000 -0.00000 2.05295 R24 2.59080 0.00002 -0.00000 0.00001 0.00001 2.59081 R25 2.05318 -0.00001 -0.00000 -0.00002 -0.00002 2.05316 R26 2.05305 -0.00007 0.00000 -0.00014 -0.00013 2.05291 R27 2.29323 0.00010 -0.00001 0.00021 0.00021 2.29344 R28 2.10479 -0.00008 0.00000 -0.00028 -0.00028 2.10450 A1 2.07700 0.00001 -0.00001 0.00011 0.00010 2.07710 A2 2.12187 -0.00001 0.00002 -0.00003 -0.00002 2.12185 A3 2.08431 0.00000 -0.00001 -0.00008 -0.00008 2.08422 A4 2.11189 -0.00001 0.00000 -0.00005 -0.00005 2.11184 A5 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 A6 2.10679 0.00001 -0.00000 0.00006 0.00005 2.10684 A7 2.09605 0.00000 0.00001 -0.00000 0.00000 2.09605 A8 2.09993 -0.00001 -0.00000 -0.00012 -0.00012 2.09981 A9 2.08721 0.00001 -0.00000 0.00012 0.00012 2.08732 A10 2.10918 -0.00000 -0.00001 -0.00001 -0.00002 2.10915 A11 2.08377 0.00001 0.00000 0.00013 0.00013 2.08390 A12 2.09021 -0.00001 0.00001 -0.00011 -0.00011 2.09010 A13 2.11104 -0.00001 0.00000 0.00004 0.00004 2.11107 A14 2.09420 0.00000 -0.00001 -0.00002 -0.00002 2.09418 A15 2.07779 0.00000 0.00001 -0.00003 -0.00002 2.07776 A16 2.06120 0.00001 0.00001 -0.00008 -0.00007 2.06113 A17 2.07659 -0.00003 -0.00001 0.00032 0.00031 2.07690 A18 2.14539 0.00002 -0.00000 -0.00024 -0.00024 2.14515 A19 2.11484 0.00010 0.00003 -0.00034 -0.00030 2.11454 A20 2.09310 -0.00012 -0.00002 -0.00049 -0.00051 2.09259 A21 2.06672 0.00019 0.00003 0.00081 0.00085 2.06756 A22 2.08233 -0.00014 -0.00002 -0.00006 -0.00008 2.08225 A23 2.13884 0.00025 0.00001 0.00055 0.00056 2.13940 A24 2.06189 -0.00011 0.00001 -0.00050 -0.00049 2.06140 A25 2.08020 0.00004 0.00001 0.00019 0.00019 2.08039 A26 2.07657 0.00007 -0.00001 0.00035 0.00034 2.07691 A27 2.12640 -0.00011 0.00000 -0.00054 -0.00053 2.12586 A28 2.12791 0.00004 -0.00000 -0.00004 -0.00005 2.12786 A29 2.07738 -0.00000 0.00000 0.00015 0.00015 2.07753 A30 2.07789 -0.00004 0.00000 -0.00011 -0.00011 2.07778 A31 2.11223 0.00001 0.00000 0.00004 0.00004 2.11227 A32 2.06518 0.00001 -0.00000 -0.00001 -0.00001 2.06518 A33 2.10577 -0.00002 -0.00000 -0.00003 -0.00003 2.10574 A34 2.09669 -0.00003 0.00000 -0.00026 -0.00026 2.09643 A35 2.09981 0.00000 -0.00000 0.00005 0.00005 2.09986 A36 2.08666 0.00003 -0.00000 0.00022 0.00022 2.08688 A37 2.10614 0.00006 -0.00000 0.00026 0.00025 2.10640 A38 2.08483 -0.00002 0.00000 -0.00003 -0.00003 2.08480 A39 2.09217 -0.00004 0.00000 -0.00023 -0.00023 2.09194 A40 2.11277 0.00001 -0.00000 0.00012 0.00012 2.11289 A41 2.08273 0.00004 -0.00001 0.00015 0.00014 2.08287 A42 2.08746 -0.00004 0.00001 -0.00027 -0.00025 2.08721 A43 2.18673 -0.00004 -0.00004 -0.00057 -0.00059 2.18614 A44 1.99901 0.00019 0.00003 0.00085 0.00089 1.99991 A45 2.09669 0.00002 0.00000 -0.00029 -0.00027 2.09642 D1 0.00073 0.00004 -0.00000 0.00003 0.00003 0.00075 D2 -3.14008 -0.00001 -0.00001 -0.00021 -0.00022 -3.14030 D3 3.13620 0.00014 0.00002 0.00015 0.00017 3.13637 D4 -0.00460 0.00009 0.00001 -0.00009 -0.00008 -0.00468 D5 -0.00605 -0.00007 -0.00001 -0.00046 -0.00047 -0.00652 D6 3.13383 -0.00014 -0.00002 -0.00012 -0.00014 3.13369 D7 3.14152 -0.00017 -0.00003 -0.00058 -0.00060 3.14092 D8 -0.00178 -0.00024 -0.00004 -0.00024 -0.00028 -0.00206 D9 -3.13205 -0.00027 -0.00006 0.00003 -0.00004 -3.13208 D10 0.00465 -0.00005 -0.00002 -0.00021 -0.00023 0.00442 D11 0.00341 -0.00018 -0.00004 0.00015 0.00011 0.00351 D12 3.14011 0.00005 -0.00000 -0.00009 -0.00009 3.14002 D13 0.00366 0.00002 0.00001 0.00036 0.00037 0.00403 D14 -3.14150 -0.00002 -0.00000 -0.00005 -0.00006 -3.14156 D15 -3.13874 0.00007 0.00002 0.00060 0.00062 -3.13812 D16 -0.00072 0.00003 0.00001 0.00019 0.00020 -0.00052 D17 -0.00258 -0.00004 -0.00001 -0.00031 -0.00032 -0.00290 D18 3.13138 -0.00001 -0.00000 -0.00022 -0.00023 3.13116 D19 -3.14063 -0.00000 0.00000 0.00010 0.00010 -3.14052 D20 -0.00667 0.00002 0.00001 0.00019 0.00020 -0.00647 D21 -0.00301 0.00000 0.00000 -0.00014 -0.00014 -0.00315 D22 3.11888 0.00004 0.00000 -0.00057 -0.00056 3.11832 D23 -3.13694 -0.00002 -0.00000 -0.00023 -0.00023 -3.13718 D24 -0.01505 0.00001 -0.00000 -0.00066 -0.00066 -0.01570 D25 0.00723 0.00005 0.00001 0.00052 0.00052 0.00776 D26 -3.13258 0.00013 0.00002 0.00016 0.00018 -3.13239 D27 -3.11484 0.00002 0.00000 0.00094 0.00094 -3.11390 D28 0.02853 0.00009 0.00002 0.00059 0.00060 0.02914 D29 -0.01096 0.00065 0.00014 -0.00004 0.00009 -0.01087 D30 -3.01040 -0.00081 -0.00026 0.00001 -0.00025 -3.01066 D31 3.12883 0.00057 0.00013 0.00031 0.00044 3.12927 D32 0.12939 -0.00089 -0.00028 0.00037 0.00009 0.12948 D33 0.02172 -0.00064 -0.00016 0.00042 0.00026 0.02197 D34 -3.13714 -0.00056 -0.00010 -0.00010 -0.00019 -3.13734 D35 3.02325 0.00077 0.00023 0.00026 0.00049 3.02374 D36 -0.13561 0.00085 0.00030 -0.00026 0.00004 -0.13557 D37 -1.25664 0.00555 -0.00000 0.00000 -0.00000 -1.25664 D38 1.92677 0.00068 -0.00081 -0.00005 -0.00086 1.92591 D39 2.02322 0.00414 -0.00039 0.00015 -0.00025 2.02297 D40 -1.07656 -0.00074 -0.00121 0.00010 -0.00111 -1.07767 D41 -0.01976 0.00022 0.00008 -0.00051 -0.00043 -0.02020 D42 3.12748 0.00015 0.00006 0.00008 0.00014 3.12762 D43 3.13834 0.00014 0.00002 -0.00003 -0.00001 3.13832 D44 0.00239 0.00007 0.00001 0.00056 0.00057 0.00296 D45 -3.13547 -0.00012 -0.00005 0.00008 0.00003 -3.13544 D46 -0.01625 -0.00008 -0.00004 0.00014 0.00010 -0.01615 D47 -0.01096 -0.00004 0.00001 -0.00042 -0.00041 -0.01137 D48 3.10827 -0.00000 0.00002 -0.00037 -0.00035 3.10792 D49 0.00737 0.00019 0.00002 0.00023 0.00025 0.00761 D50 -3.12933 -0.00004 -0.00002 0.00046 0.00044 -3.12889 D51 -3.14004 0.00026 0.00004 -0.00038 -0.00034 -3.14039 D52 0.00644 0.00004 -0.00000 -0.00014 -0.00015 0.00629 D53 0.00702 -0.00005 -0.00001 -0.00066 -0.00067 0.00635 D54 -3.13369 -0.00000 -0.00001 -0.00050 -0.00051 -3.13420 D55 -3.12877 -0.00013 -0.00003 -0.00005 -0.00008 -3.12885 D56 0.01371 -0.00008 -0.00002 0.00011 0.00008 0.01379 D57 -0.00809 0.00001 0.00001 0.00058 0.00059 -0.00749 D58 3.14102 0.00002 0.00000 0.00013 0.00014 3.14116 D59 3.13260 -0.00004 0.00000 0.00042 0.00043 3.13302 D60 -0.00148 -0.00003 -0.00000 -0.00003 -0.00003 -0.00151 D61 -0.00058 0.00002 0.00001 -0.00043 -0.00042 -0.00100 D62 -3.13174 0.00001 -0.00000 0.00010 0.00009 -3.13164 D63 3.13356 0.00000 0.00001 0.00002 0.00003 3.13359 D64 0.00239 -0.00000 0.00000 0.00054 0.00055 0.00294 D65 0.01024 0.00000 -0.00001 0.00035 0.00034 0.01058 D66 -3.10892 -0.00004 -0.00003 0.00029 0.00027 -3.10866 D67 3.14136 0.00001 -0.00001 -0.00017 -0.00018 3.14118 D68 0.02219 -0.00003 -0.00002 -0.00023 -0.00025 0.02194 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005548 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-6.011498D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030913 0.061363 0.010928 2 6 0 0.004678 0.097142 1.440032 3 6 0 1.192236 0.195065 2.113343 4 6 0 2.418613 0.268137 1.391876 5 6 0 2.430691 0.238461 0.022069 6 6 0 1.212524 0.129390 -0.723210 7 6 0 1.177787 0.084303 -2.134161 8 6 0 -0.043561 -0.038465 -2.830997 9 6 0 -1.279402 -0.091587 -2.086779 10 6 0 -1.237001 -0.044701 -0.689090 11 1 0 -2.169194 -0.096961 -0.130165 12 6 0 -2.513530 -0.198543 -2.799756 13 6 0 -2.535486 -0.258092 -4.167783 14 6 0 -1.318214 -0.204604 -4.904975 15 6 0 -0.113790 -0.092197 -4.259711 16 1 0 0.801480 -0.021919 -4.840663 17 1 0 -1.348865 -0.243327 -5.990338 18 1 0 -3.480181 -0.339711 -4.697975 19 1 0 -3.438256 -0.230662 -2.228582 20 6 0 2.457445 -0.016671 -2.910864 21 8 0 3.268970 0.875990 -3.043128 22 1 0 2.614439 -0.994548 -3.420118 23 1 0 3.370487 0.316764 -0.513560 24 1 0 3.354083 0.355483 1.937600 25 1 0 1.206240 0.221319 3.199375 26 1 0 -0.937396 0.043990 1.980449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429994 0.000000 3 C 2.436004 1.368660 0.000000 4 C 2.819565 2.420463 1.424730 0.000000 5 C 2.467991 2.813562 2.430861 1.370182 0.000000 6 C 1.445586 2.477810 2.837386 2.438748 1.432225 7 C 2.462294 3.761809 4.248973 3.742510 2.498572 8 C 2.843706 4.273453 5.101787 4.897853 3.786634 9 C 2.445914 3.758041 4.881822 5.089770 4.280299 10 C 1.398544 2.468815 3.716492 4.218033 3.746718 11 H 2.148772 2.688664 4.051891 4.847461 4.614610 12 C 3.759107 4.940102 6.166537 6.489500 5.709553 13 C 4.882271 6.166540 7.318047 7.465241 6.516467 14 C 5.088614 6.488467 7.464508 7.337417 6.206960 15 C 4.274203 5.704117 6.511839 6.203494 4.991729 16 H 4.923185 6.332156 6.968355 6.445447 5.135006 17 H 6.151832 7.560317 8.504060 8.303769 7.118020 18 H 5.850819 7.071790 8.277169 8.500090 7.586271 19 H 4.087869 5.041823 6.361998 6.903581 6.303178 20 C 3.838604 4.995929 5.185387 4.312330 2.944130 21 O 4.569475 5.600083 5.600507 4.556518 3.241078 22 H 4.459250 5.623494 5.835840 4.978755 3.660973 23 H 3.451063 3.897874 3.414705 2.130520 1.084549 24 H 3.905991 3.396002 2.174903 1.086530 2.129697 25 H 3.423788 2.134118 1.086439 2.176946 3.405121 26 H 2.168185 1.087373 2.139116 3.414595 3.900908 6 7 8 9 10 6 C 0.000000 7 C 1.412099 0.000000 8 C 2.459408 1.411504 0.000000 9 C 2.849183 2.463932 1.443602 0.000000 10 C 2.455941 2.817104 2.451960 1.399118 0.000000 11 H 3.440778 3.905271 3.437475 2.149441 1.088169 12 C 4.278207 3.761495 2.475349 1.429283 2.471458 13 C 5.105174 4.247500 2.836358 2.436401 3.719262 14 C 4.899321 3.740441 2.440026 2.820728 4.219698 15 C 3.783523 2.493448 1.431448 2.465823 3.743420 16 H 4.140685 2.734601 2.180166 3.452362 4.625093 17 H 5.868754 4.621841 3.424504 3.907125 5.306147 18 H 6.167681 5.333816 3.922590 3.423936 4.603265 19 H 4.901585 4.627739 3.453086 2.167972 2.692608 20 C 2.521308 1.500329 2.502376 3.827369 4.311148 21 O 3.188794 2.413718 3.442977 4.747473 5.166522 22 H 3.240666 2.209428 2.885502 4.213684 4.816048 23 H 2.176205 2.736480 4.141549 4.925773 4.624978 24 H 3.423055 4.624829 5.868450 6.153428 5.304499 25 H 3.923667 5.335372 6.163998 5.849764 4.600038 26 H 3.455317 4.626623 4.894461 4.083833 2.687762 11 12 13 14 15 11 H 0.000000 12 C 2.693623 0.000000 13 C 4.057400 1.369499 0.000000 14 C 4.851244 2.420902 1.424101 0.000000 15 C 4.612793 2.810966 2.429112 1.370999 0.000000 16 H 5.569500 3.896894 3.412314 2.128523 1.086353 17 H 5.919121 3.396802 2.174855 1.086486 2.131507 18 H 4.758414 2.134848 1.086376 2.176052 3.403810 19 H 2.455962 1.087377 2.139217 3.414431 3.898298 20 C 5.398567 4.975542 5.154367 4.274038 2.904539 21 O 6.245448 5.886524 6.020192 5.067190 3.722973 22 H 5.874743 5.226332 5.255769 4.277216 2.993725 23 H 5.568324 6.333553 6.968811 6.445174 5.132357 24 H 5.914977 7.561638 8.505246 8.304510 7.115703 25 H 4.751914 7.071248 8.276797 8.499104 7.581473 26 H 2.447832 5.039184 6.359709 6.900426 6.295750 16 17 18 19 20 16 H 0.000000 17 H 2.448419 0.000000 18 H 4.295808 2.494393 0.000000 19 H 4.984165 4.303083 2.472155 0.000000 20 C 2.542907 4.901279 6.209149 5.938905 0.000000 21 O 3.182119 5.591361 7.054608 6.846536 1.213635 22 H 2.500156 4.783111 6.261479 6.215979 1.113656 23 H 5.043642 7.251282 8.054312 7.042724 2.586869 24 H 7.252797 9.237343 9.550985 7.989775 4.944700 25 H 8.053894 9.549622 9.200295 7.158096 6.241567 26 H 7.039574 7.986570 7.156419 4.903639 5.954289 21 22 23 24 25 21 O 0.000000 22 H 2.017286 0.000000 23 H 2.592635 3.277076 0.000000 24 H 5.008576 5.574477 2.451521 0.000000 25 H 6.606988 6.875975 4.298716 2.494655 0.000000 26 H 6.604700 6.546771 4.985212 4.302982 2.472327 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9566336 0.4462327 0.3069476 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4961506431 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000042 -0.000145 0.000023 Rot= 1.000000 -0.000013 0.000017 0.000007 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) = -652.838302930 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002172 0.000001057 -0.000012957 2 6 0.000006098 0.000000809 0.000007008 3 6 -0.000001173 -0.000000383 0.000000479 4 6 -0.000005630 0.000003570 0.000010223 5 6 -0.000000277 -0.000010617 -0.000003468 6 6 0.000258524 0.004152604 -0.000133029 7 6 0.000762476 -0.006831959 0.002185939 8 6 0.000009950 0.000005378 -0.000003265 9 6 -0.000014123 -0.000008175 -0.000013973 10 6 0.000006897 -0.000000213 0.000010934 11 1 0.000001050 -0.000001381 -0.000003242 12 6 0.000009021 0.000008967 0.000020452 13 6 0.000012730 -0.000006329 -0.000016979 14 6 -0.000023905 0.000001902 0.000014595 15 6 0.000004236 -0.000005893 -0.000012839 16 1 -0.000011212 -0.000006481 0.000000961 17 1 0.000004838 0.000004384 -0.000004266 18 1 0.000001675 -0.000002173 -0.000001990 19 1 0.000000423 0.000000442 -0.000000409 20 6 -0.003464129 0.004277257 -0.006291642 21 8 0.002432861 -0.001607873 0.004234490 22 1 0.000013380 0.000016126 -0.000004899 23 1 -0.000009129 0.000010067 0.000016321 24 1 -0.000001937 -0.000002961 0.000002609 25 1 0.000003484 -0.000001046 0.000002044 26 1 0.000001702 0.000002919 -0.000003095 ------------------------------------------------------------------- Cartesian Forces: Max 0.006831959 RMS 0.001457445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005522664 RMS 0.000614211 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 49 out of 61 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= -6.21D-07 DEPred=-6.01D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.77D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.01003 0.01352 0.01570 0.01670 0.01711 Eigenvalues --- 0.01823 0.01895 0.02013 0.02058 0.02081 Eigenvalues --- 0.02152 0.02157 0.02185 0.02205 0.02228 Eigenvalues --- 0.02407 0.02505 0.02547 0.02592 0.02612 Eigenvalues --- 0.02782 0.04646 0.12682 0.13036 0.13843 Eigenvalues --- 0.14447 0.14960 0.15282 0.15568 0.15836 Eigenvalues --- 0.15956 0.16028 0.18668 0.19671 0.20551 Eigenvalues --- 0.21243 0.21492 0.22082 0.22814 0.23428 Eigenvalues --- 0.23885 0.24564 0.24758 0.28829 0.30950 Eigenvalues --- 0.32561 0.33272 0.34839 0.35033 0.35137 Eigenvalues --- 0.35147 0.35191 0.35219 0.35282 0.35335 Eigenvalues --- 0.35992 0.36194 0.37812 0.38239 0.39209 Eigenvalues --- 0.40597 0.41726 0.43169 0.45339 0.46485 Eigenvalues --- 0.47482 0.49152 0.49336 0.49777 0.50443 Eigenvalues --- 0.868121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.80924435D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05793 -0.05793 Iteration 1 RMS(Cart)= 0.00022568 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70230 0.00001 -0.00001 0.00003 0.00002 2.70231 R2 2.73176 -0.00001 -0.00000 0.00001 0.00001 2.73177 R3 2.64287 0.00003 -0.00000 -0.00002 -0.00002 2.64284 R4 2.58639 -0.00000 0.00000 -0.00002 -0.00002 2.58637 R5 2.05484 -0.00000 0.00000 -0.00001 -0.00001 2.05483 R6 2.69235 -0.00001 -0.00000 -0.00002 -0.00003 2.69232 R7 2.05307 0.00000 -0.00000 0.00001 0.00000 2.05308 R8 2.58927 0.00001 -0.00000 0.00003 0.00002 2.58929 R9 2.05324 -0.00000 -0.00000 -0.00000 -0.00000 2.05324 R10 2.70651 0.00000 -0.00000 0.00001 0.00001 2.70652 R11 2.04950 -0.00002 0.00000 -0.00004 -0.00004 2.04946 R12 2.66848 -0.00001 0.00001 0.00005 0.00006 2.66854 R13 2.66736 -0.00003 0.00002 0.00002 0.00003 2.66739 R14 2.83521 0.00002 -0.00001 0.00003 0.00003 2.83524 R15 2.72801 -0.00001 0.00001 -0.00001 0.00001 2.72802 R16 2.70504 0.00001 0.00001 0.00002 0.00003 2.70507 R17 2.64395 0.00004 -0.00000 0.00000 0.00000 2.64395 R18 2.70095 -0.00001 0.00000 -0.00003 -0.00003 2.70092 R19 2.05634 -0.00000 0.00000 -0.00001 -0.00001 2.05633 R20 2.58798 0.00002 -0.00001 0.00002 0.00001 2.58799 R21 2.05485 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R22 2.69116 -0.00001 -0.00000 -0.00004 -0.00004 2.69112 R23 2.05295 -0.00000 -0.00000 -0.00000 -0.00000 2.05295 R24 2.59081 0.00000 0.00000 0.00000 0.00000 2.59082 R25 2.05316 0.00000 -0.00000 0.00001 0.00001 2.05317 R26 2.05291 -0.00001 -0.00001 -0.00002 -0.00003 2.05288 R27 2.29344 -0.00002 0.00001 -0.00001 -0.00000 2.29344 R28 2.10450 -0.00001 -0.00002 -0.00003 -0.00005 2.10446 A1 2.07710 -0.00000 0.00001 0.00004 0.00005 2.07715 A2 2.12185 0.00000 -0.00000 -0.00007 -0.00007 2.12177 A3 2.08422 0.00000 -0.00000 0.00003 0.00002 2.08425 A4 2.11184 0.00000 -0.00000 0.00003 0.00002 2.11186 A5 2.06451 -0.00000 -0.00000 -0.00004 -0.00004 2.06447 A6 2.10684 -0.00000 0.00000 0.00001 0.00001 2.10685 A7 2.09605 -0.00000 0.00000 -0.00005 -0.00005 2.09600 A8 2.09981 0.00000 -0.00001 0.00006 0.00005 2.09985 A9 2.08732 -0.00000 0.00001 -0.00000 0.00001 2.08733 A10 2.10915 0.00000 -0.00000 0.00003 0.00003 2.10919 A11 2.08390 -0.00001 0.00001 -0.00003 -0.00002 2.08388 A12 2.09010 0.00000 -0.00001 -0.00000 -0.00001 2.09009 A13 2.11107 -0.00001 0.00000 0.00004 0.00004 2.11111 A14 2.09418 -0.00001 -0.00000 -0.00009 -0.00009 2.09409 A15 2.07776 0.00001 -0.00000 0.00005 0.00005 2.07781 A16 2.06113 0.00001 -0.00000 -0.00008 -0.00009 2.06104 A17 2.07690 -0.00011 0.00002 -0.00006 -0.00004 2.07686 A18 2.14515 0.00010 -0.00001 0.00015 0.00013 2.14529 A19 2.11454 0.00018 -0.00002 0.00004 0.00002 2.11456 A20 2.09259 0.00001 -0.00003 0.00004 0.00001 2.09260 A21 2.06756 -0.00001 0.00005 -0.00007 -0.00002 2.06754 A22 2.08225 -0.00010 -0.00000 -0.00001 -0.00001 2.08224 A23 2.13940 0.00009 0.00003 0.00004 0.00007 2.13947 A24 2.06140 0.00001 -0.00003 -0.00003 -0.00006 2.06135 A25 2.08039 -0.00000 0.00001 -0.00002 -0.00001 2.08038 A26 2.07691 -0.00000 0.00002 0.00003 0.00005 2.07696 A27 2.12586 0.00001 -0.00003 -0.00001 -0.00004 2.12582 A28 2.12786 0.00004 -0.00000 0.00002 0.00002 2.12788 A29 2.07753 -0.00002 0.00001 0.00000 0.00001 2.07754 A30 2.07778 -0.00002 -0.00001 -0.00003 -0.00003 2.07775 A31 2.11227 -0.00000 0.00000 -0.00001 -0.00001 2.11226 A32 2.06518 0.00000 -0.00000 -0.00000 -0.00000 2.06517 A33 2.10574 0.00000 -0.00000 0.00001 0.00001 2.10575 A34 2.09643 0.00000 -0.00002 -0.00001 -0.00002 2.09641 A35 2.09986 0.00000 0.00000 0.00003 0.00003 2.09988 A36 2.08688 -0.00000 0.00001 -0.00002 -0.00001 2.08687 A37 2.10640 0.00000 0.00001 0.00002 0.00003 2.10643 A38 2.08480 0.00000 -0.00000 0.00003 0.00003 2.08482 A39 2.09194 -0.00001 -0.00001 -0.00005 -0.00006 2.09188 A40 2.11289 -0.00001 0.00001 -0.00000 0.00001 2.11290 A41 2.08287 0.00001 0.00001 0.00003 0.00004 2.08291 A42 2.08721 0.00000 -0.00001 -0.00003 -0.00005 2.08716 A43 2.18614 0.00005 -0.00003 -0.00005 -0.00008 2.18606 A44 1.99991 0.00008 0.00005 0.00011 0.00017 2.00007 A45 2.09642 0.00004 -0.00002 -0.00007 -0.00009 2.09633 D1 0.00075 0.00004 0.00000 -0.00010 -0.00010 0.00066 D2 -3.14030 -0.00001 -0.00001 -0.00009 -0.00010 -3.14040 D3 3.13637 0.00013 0.00001 -0.00010 -0.00009 3.13628 D4 -0.00468 0.00009 -0.00000 -0.00009 -0.00010 -0.00477 D5 -0.00652 -0.00006 -0.00003 0.00004 0.00001 -0.00651 D6 3.13369 -0.00014 -0.00001 0.00002 0.00002 3.13370 D7 3.14092 -0.00015 -0.00004 0.00004 0.00001 3.14092 D8 -0.00206 -0.00023 -0.00002 0.00003 0.00001 -0.00205 D9 -3.13208 -0.00027 -0.00000 0.00008 0.00008 -3.13200 D10 0.00442 -0.00005 -0.00001 0.00005 0.00004 0.00446 D11 0.00351 -0.00018 0.00001 0.00008 0.00009 0.00360 D12 3.14002 0.00005 -0.00001 0.00005 0.00004 3.14006 D13 0.00403 0.00001 0.00002 0.00007 0.00009 0.00412 D14 -3.14156 -0.00002 -0.00000 0.00007 0.00006 -3.14150 D15 -3.13812 0.00005 0.00004 0.00006 0.00010 -3.13802 D16 -0.00052 0.00003 0.00001 0.00006 0.00007 -0.00045 D17 -0.00290 -0.00003 -0.00002 0.00001 -0.00001 -0.00290 D18 3.13116 -0.00001 -0.00001 0.00002 0.00001 3.13116 D19 -3.14052 -0.00001 0.00001 0.00002 0.00003 -3.14050 D20 -0.00647 0.00002 0.00001 0.00003 0.00004 -0.00644 D21 -0.00315 0.00000 -0.00001 -0.00007 -0.00008 -0.00323 D22 3.11832 0.00005 -0.00003 -0.00016 -0.00020 3.11813 D23 -3.13718 -0.00002 -0.00001 -0.00008 -0.00009 -3.13726 D24 -0.01570 0.00002 -0.00004 -0.00017 -0.00021 -0.01591 D25 0.00776 0.00004 0.00003 0.00004 0.00007 0.00783 D26 -3.13239 0.00013 0.00001 0.00006 0.00007 -3.13232 D27 -3.11390 0.00000 0.00005 0.00014 0.00019 -3.11371 D28 0.02914 0.00009 0.00003 0.00015 0.00019 0.02932 D29 -0.01087 0.00064 0.00001 -0.00016 -0.00016 -0.01103 D30 -3.01066 -0.00080 -0.00001 -0.00019 -0.00020 -3.01086 D31 3.12927 0.00056 0.00003 -0.00018 -0.00016 3.12911 D32 0.12948 -0.00088 0.00001 -0.00021 -0.00020 0.12928 D33 0.02197 -0.00064 0.00001 0.00019 0.00021 0.02218 D34 -3.13734 -0.00055 -0.00001 0.00024 0.00023 -3.13711 D35 3.02374 0.00078 0.00003 0.00023 0.00026 3.02400 D36 -0.13557 0.00087 0.00000 0.00027 0.00028 -0.13530 D37 -1.25664 0.00552 -0.00000 0.00000 0.00000 -1.25664 D38 1.92591 0.00071 -0.00005 0.00009 0.00004 1.92595 D39 2.02297 0.00411 -0.00001 -0.00003 -0.00004 2.02293 D40 -1.07767 -0.00070 -0.00006 0.00006 -0.00000 -1.07767 D41 -0.02020 0.00023 -0.00003 -0.00009 -0.00011 -0.02031 D42 3.12762 0.00014 0.00001 -0.00014 -0.00013 3.12749 D43 3.13832 0.00014 -0.00000 -0.00013 -0.00013 3.13819 D44 0.00296 0.00006 0.00003 -0.00018 -0.00015 0.00281 D45 -3.13544 -0.00012 0.00000 0.00012 0.00012 -3.13532 D46 -0.01615 -0.00008 0.00001 0.00014 0.00014 -0.01601 D47 -0.01137 -0.00003 -0.00002 0.00016 0.00014 -0.01123 D48 3.10792 0.00001 -0.00002 0.00018 0.00016 3.10809 D49 0.00761 0.00018 0.00001 -0.00005 -0.00004 0.00758 D50 -3.12889 -0.00004 0.00003 -0.00002 0.00001 -3.12888 D51 -3.14039 0.00027 -0.00002 0.00000 -0.00002 -3.14040 D52 0.00629 0.00005 -0.00001 0.00003 0.00002 0.00632 D53 0.00635 -0.00003 -0.00004 0.00015 0.00011 0.00646 D54 -3.13420 0.00001 -0.00003 0.00008 0.00005 -3.13415 D55 -3.12885 -0.00012 -0.00000 0.00010 0.00010 -3.12875 D56 0.01379 -0.00008 0.00000 0.00003 0.00003 0.01382 D57 -0.00749 -0.00001 0.00003 -0.00009 -0.00006 -0.00755 D58 3.14116 0.00002 0.00001 -0.00005 -0.00005 3.14111 D59 3.13302 -0.00005 0.00002 -0.00002 0.00001 3.13303 D60 -0.00151 -0.00003 -0.00000 0.00002 0.00002 -0.00149 D61 -0.00100 0.00003 -0.00002 0.00007 0.00005 -0.00095 D62 -3.13164 0.00001 0.00001 0.00003 0.00004 -3.13160 D63 3.13359 0.00001 0.00000 0.00003 0.00003 3.13362 D64 0.00294 -0.00002 0.00003 -0.00001 0.00003 0.00297 D65 0.01058 -0.00001 0.00002 -0.00011 -0.00009 0.01049 D66 -3.10866 -0.00005 0.00002 -0.00013 -0.00011 -3.10877 D67 3.14118 0.00001 -0.00001 -0.00007 -0.00008 3.14110 D68 0.02194 -0.00003 -0.00001 -0.00009 -0.00011 0.02184 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-2.949822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4456 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3687 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4247 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3702 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4322 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4121 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4115 -DE/DX = 0.0 ! ! R14 R(7,20) 1.5003 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4436 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4314 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3991 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4293 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3695 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4241 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0864 -DE/DX = 0.0 ! ! R24 R(14,15) 1.371 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0864 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2136 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1137 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0089 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.5729 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.4173 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9994 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2876 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.713 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0947 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.31 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.5949 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8457 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3989 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.7541 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9556 -DE/DX = 0.0 ! ! A14 A(4,5,23) 119.9876 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.047 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.094 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9976 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 122.9083 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 121.1543 -DE/DX = 0.0002 ! ! A20 A(6,7,20) 119.8965 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.4627 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3041 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 122.5787 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 118.1097 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.1978 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.9982 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.8031 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.9176 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0337 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0481 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.024 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3259 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6501 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1166 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.3128 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5694 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.6876 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4501 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.8593 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0598 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.3398 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.5882 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.2567 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.5862 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 120.1159 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0432 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.9258 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7009 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.268 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) -0.3736 -DE/DX = -0.0001 ! ! D6 D(2,1,6,7) 179.547 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) 179.9612 -DE/DX = -0.0002 ! ! D8 D(10,1,6,7) -0.1182 -DE/DX = -0.0002 ! ! D9 D(2,1,10,9) -179.4551 -DE/DX = -0.0003 ! ! D10 D(2,1,10,11) 0.2534 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.2012 -DE/DX = -0.0002 ! ! D12 D(6,1,10,11) 179.9098 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.2307 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9981 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.8011 -DE/DX = 0.0001 ! ! D16 D(26,2,3,25) -0.0298 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1659 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.4021 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.9388 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.3708 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1804 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.6667 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.7469 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.8998 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.4444 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.4729 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) -178.4134 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.6693 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -0.6228 -DE/DX = 0.0006 ! ! D30 D(1,6,7,20) -172.4979 -DE/DX = -0.0008 ! ! D31 D(5,6,7,8) 179.2937 -DE/DX = 0.0006 ! ! D32 D(5,6,7,20) 7.4187 -DE/DX = -0.0009 ! ! D33 D(6,7,8,9) 1.259 -DE/DX = -0.0006 ! ! D34 D(6,7,8,15) -179.7563 -DE/DX = -0.0006 ! ! D35 D(20,7,8,9) 173.2475 -DE/DX = 0.0008 ! ! D36 D(20,7,8,15) -7.7677 -DE/DX = 0.0009 ! ! D37 D(6,7,20,21) -72.0 -DE/DX = 0.0055 ! ! D38 D(6,7,20,22) 110.3465 -DE/DX = 0.0007 ! ! D39 D(8,7,20,21) 115.9078 -DE/DX = 0.0041 ! ! D40 D(8,7,20,22) -61.7458 -DE/DX = -0.0007 ! ! D41 D(7,8,9,10) -1.1572 -DE/DX = 0.0002 ! ! D42 D(7,8,9,12) 179.1995 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) 179.8127 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) 0.1694 -DE/DX = 0.0001 ! ! D45 D(7,8,15,14) -179.6476 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) -0.9254 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) -0.6513 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.0709 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.4363 -DE/DX = 0.0002 ! ! D50 D(8,9,10,11) -179.2722 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.9309 -DE/DX = 0.0003 ! ! D52 D(12,9,10,11) 0.3607 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.3637 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.5762 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.2699 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.7902 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) -0.4294 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9751 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.5091 -DE/DX = -0.0001 ! ! D60 D(19,12,13,18) -0.0865 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.0572 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.43 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.5413 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.1686 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.6061 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.1129 -DE/DX = -0.0001 ! ! D67 D(17,14,15,8) 179.9764 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.2573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00810445 RMS(Int)= 0.00576195 Iteration 2 RMS(Cart)= 0.00016644 RMS(Int)= 0.00575944 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00575944 Iteration 1 RMS(Cart)= 0.00343439 RMS(Int)= 0.00245699 Iteration 2 RMS(Cart)= 0.00146190 RMS(Int)= 0.00274100 Iteration 3 RMS(Cart)= 0.00062320 RMS(Int)= 0.00300705 Iteration 4 RMS(Cart)= 0.00026585 RMS(Int)= 0.00313987 Iteration 5 RMS(Cart)= 0.00011344 RMS(Int)= 0.00319955 Iteration 6 RMS(Cart)= 0.00004842 RMS(Int)= 0.00322552 Iteration 7 RMS(Cart)= 0.00002066 RMS(Int)= 0.00323670 Iteration 8 RMS(Cart)= 0.00000882 RMS(Int)= 0.00324149 Iteration 9 RMS(Cart)= 0.00000376 RMS(Int)= 0.00324353 Iteration 10 RMS(Cart)= 0.00000161 RMS(Int)= 0.00324441 Iteration 11 RMS(Cart)= 0.00000069 RMS(Int)= 0.00324478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030306 0.057051 0.008980 2 6 0 0.006484 0.097713 1.437923 3 6 0 1.194504 0.200437 2.109816 4 6 0 2.420117 0.273988 1.386972 5 6 0 2.431104 0.239351 0.017246 6 6 0 1.212448 0.124491 -0.726244 7 6 0 1.174729 0.071129 -2.136475 8 6 0 -0.046537 -0.044499 -2.833910 9 6 0 -1.281455 -0.096882 -2.088239 10 6 0 -1.237152 -0.051148 -0.690179 11 1 0 -2.168860 -0.102069 -0.130330 12 6 0 -2.516588 -0.199861 -2.800023 13 6 0 -2.540205 -0.255622 -4.168246 14 6 0 -1.323707 -0.201878 -4.906783 15 6 0 -0.118268 -0.093681 -4.262667 16 1 0 0.796531 -0.024106 -4.844420 17 1 0 -1.355698 -0.237426 -5.992222 18 1 0 -3.485656 -0.333994 -4.697576 19 1 0 -3.440736 -0.231332 -2.227880 20 6 0 2.453947 -0.010891 -2.916172 21 8 0 3.297731 0.860003 -2.971196 22 1 0 2.620948 -0.983792 -3.431692 23 1 0 3.370254 0.317381 -0.519516 24 1 0 3.355861 0.365283 1.931577 25 1 0 1.209445 0.230613 3.195736 26 1 0 -0.935048 0.045157 1.979334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429995 0.000000 3 C 2.436028 1.368716 0.000000 4 C 2.819662 2.420598 1.424795 0.000000 5 C 2.468166 2.813746 2.430955 1.370207 0.000000 6 C 1.445524 2.477638 2.837134 2.438543 1.432164 7 C 2.460749 3.760562 4.248305 3.742569 2.499058 8 C 2.844749 4.274528 5.102999 4.899149 3.787924 9 C 2.446915 3.759052 4.882871 5.090802 4.281263 10 C 1.398931 2.469334 3.717017 4.218517 3.747124 11 H 2.148986 2.689136 4.052404 4.847921 4.614978 12 C 3.760066 4.941116 6.167573 6.490493 5.710479 13 C 4.883295 6.167625 7.319159 7.466305 6.517458 14 C 5.089661 6.489565 7.465648 7.338529 6.208007 15 C 4.275210 5.705166 6.512942 6.204595 4.992781 16 H 4.923996 6.332997 6.969232 6.446327 5.135858 17 H 6.152870 7.561410 8.505191 8.304868 7.119052 18 H 5.851840 7.072889 8.278291 8.501148 7.587248 19 H 4.088733 5.042787 6.362977 6.904498 6.304018 20 C 3.838313 4.996000 5.185693 4.312696 2.944161 21 O 4.538944 5.554613 5.538526 4.484110 3.172860 22 H 4.466624 5.631894 5.843411 4.984162 3.664328 23 H 3.451216 3.898048 3.414814 2.130573 1.084530 24 H 3.906087 3.396118 2.174950 1.086530 2.129718 25 H 3.423816 2.134170 1.086442 2.176978 3.405191 26 H 2.168178 1.087368 2.139189 3.414731 3.901087 6 7 8 9 10 6 C 0.000000 7 C 1.411744 0.000000 8 C 2.460865 1.411126 0.000000 9 C 2.850191 2.462396 1.443534 0.000000 10 C 2.456154 2.814941 2.452181 1.399509 0.000000 11 H 3.440885 3.903102 3.437574 2.149633 1.088166 12 C 4.279190 3.760259 2.475164 1.429263 2.471945 13 C 5.106297 4.246833 2.836089 2.436407 3.719772 14 C 4.900561 3.740497 2.439822 2.820815 4.220184 15 C 3.784797 2.493932 1.431402 2.465999 3.743846 16 H 4.141792 2.735885 2.180213 3.452514 4.625399 17 H 5.869999 4.622235 3.424333 3.907218 5.306639 18 H 6.168782 5.333156 3.922321 3.423940 4.603803 19 H 4.902412 4.626268 3.452936 2.167965 2.693097 20 C 2.520998 1.500352 2.502063 3.827022 4.310554 21 O 3.151062 2.413757 3.467146 4.760692 5.157364 22 H 3.245245 2.209524 2.890518 4.221401 4.823967 23 H 2.176251 2.737796 4.142685 4.926551 4.625271 24 H 3.422895 4.625247 5.869762 6.154447 5.304978 25 H 3.923417 5.334708 6.165209 5.850831 4.600604 26 H 3.455169 4.625118 4.895387 4.084767 2.688279 11 12 13 14 15 11 H 0.000000 12 C 2.694019 0.000000 13 C 4.057862 1.369563 0.000000 14 C 4.851674 2.421034 1.424145 0.000000 15 C 4.613156 2.811146 2.429180 1.371013 0.000000 16 H 5.569764 3.897077 3.412421 2.128592 1.086340 17 H 5.919572 3.396942 2.174920 1.086493 2.131492 18 H 4.758937 2.134899 1.086375 2.176062 3.403851 19 H 2.456439 1.087377 2.139291 3.414557 3.898474 20 C 5.398109 4.975482 5.154526 4.274305 2.904513 21 O 6.235361 5.912607 6.062924 5.121697 3.774449 22 H 5.883766 5.235249 5.264052 4.283409 2.997686 23 H 5.568590 6.334284 6.969583 6.446007 5.133219 24 H 5.915440 7.562611 8.506289 8.305612 7.116803 25 H 4.752508 7.072322 8.277954 8.500277 7.582596 26 H 2.448398 5.040194 6.360797 6.901499 6.296744 16 17 18 19 20 16 H 0.000000 17 H 2.448479 0.000000 18 H 4.295896 2.494424 0.000000 19 H 4.984341 4.303219 2.472238 0.000000 20 C 2.542704 4.901714 6.209403 5.938824 0.000000 21 O 3.247556 5.655560 7.100730 6.866620 1.213860 22 H 2.499059 4.788224 6.270193 6.225703 1.113637 23 H 5.044349 7.252100 8.055059 7.043378 2.586762 24 H 7.253684 9.238433 9.552017 7.990667 4.945263 25 H 8.054780 9.550790 9.201474 7.159133 6.241997 26 H 7.040368 7.987647 7.157548 4.904648 5.954361 21 22 23 24 25 21 O 0.000000 22 H 2.017343 0.000000 23 H 2.512057 3.276474 0.000000 24 H 4.928013 5.578957 2.451604 0.000000 25 H 6.541263 6.884034 4.298805 2.494661 0.000000 26 H 6.564156 6.556146 4.985377 4.303099 2.472423 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9604158 0.4457448 0.3069719 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7041833141 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002976 -0.002390 0.004496 Rot= 1.000000 0.000088 0.000715 0.000554 Ang= 0.10 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) = -652.839003550 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127752 -0.000251734 -0.000152034 2 6 -0.000020030 -0.000024894 0.000042797 3 6 0.000012285 0.000077565 -0.000023813 4 6 -0.000304172 -0.000070376 0.000035291 5 6 0.000336519 -0.000031045 0.000120273 6 6 0.000519452 0.003936040 0.000278133 7 6 0.000855401 -0.003881878 -0.001889093 8 6 -0.000661054 -0.000841205 0.000758292 9 6 -0.000131392 -0.000157899 -0.000008407 10 6 0.000171228 0.000209781 -0.000146928 11 1 -0.000004247 0.000006369 0.000001654 12 6 -0.000047659 0.000001084 0.000059765 13 6 0.000010580 0.000044338 0.000024495 14 6 -0.000010501 -0.000017855 0.000030910 15 6 -0.000068853 0.000020877 0.000177440 16 1 0.000054656 -0.000047022 -0.000032039 17 1 -0.000004384 -0.000000204 -0.000000972 18 1 0.000008162 -0.000000056 -0.000002989 19 1 -0.000022715 -0.000029910 -0.000021327 20 6 0.000466852 0.000361987 0.002053689 21 8 0.000918828 -0.000601897 0.001457005 22 1 -0.001624991 0.001353488 -0.003006653 23 1 -0.000302188 -0.000006095 0.000243451 24 1 -0.000002815 -0.000003675 -0.000009469 25 1 -0.000023057 0.000000258 0.000009561 26 1 0.000001848 -0.000046043 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936040 RMS 0.000869883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003932689 RMS 0.000518566 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00998 0.01352 0.01570 0.01669 0.01711 Eigenvalues --- 0.01823 0.01895 0.02013 0.02058 0.02081 Eigenvalues --- 0.02152 0.02157 0.02185 0.02205 0.02228 Eigenvalues --- 0.02406 0.02505 0.02547 0.02592 0.02612 Eigenvalues --- 0.02783 0.04642 0.12681 0.13036 0.13844 Eigenvalues --- 0.14447 0.14963 0.15282 0.15568 0.15836 Eigenvalues --- 0.15957 0.16028 0.18683 0.19675 0.20557 Eigenvalues --- 0.21250 0.21495 0.22082 0.22815 0.23429 Eigenvalues --- 0.23891 0.24567 0.24758 0.28831 0.30949 Eigenvalues --- 0.32564 0.33274 0.34841 0.35034 0.35137 Eigenvalues --- 0.35147 0.35191 0.35219 0.35282 0.35336 Eigenvalues --- 0.35992 0.36194 0.37811 0.38240 0.39210 Eigenvalues --- 0.40597 0.41726 0.43170 0.45337 0.46486 Eigenvalues --- 0.47489 0.49152 0.49336 0.49777 0.50443 Eigenvalues --- 0.868121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.67803371D-04 EMin= 9.97912470D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02001658 RMS(Int)= 0.00095966 Iteration 2 RMS(Cart)= 0.00096248 RMS(Int)= 0.00018787 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00018787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018787 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70230 -0.00003 0.00000 -0.00011 -0.00011 2.70219 R2 2.73165 0.00036 0.00000 0.00029 0.00029 2.73194 R3 2.64360 -0.00024 0.00000 -0.00088 -0.00090 2.64269 R4 2.58650 -0.00024 0.00000 -0.00037 -0.00037 2.58613 R5 2.05483 0.00000 0.00000 0.00005 0.00005 2.05488 R6 2.69247 -0.00017 0.00000 -0.00031 -0.00031 2.69216 R7 2.05308 0.00001 0.00000 -0.00004 -0.00004 2.05304 R8 2.58932 0.00008 0.00000 0.00010 0.00010 2.58942 R9 2.05324 -0.00001 0.00000 0.00005 0.00005 2.05329 R10 2.70640 0.00019 0.00000 0.00002 0.00002 2.70642 R11 2.04946 -0.00038 0.00000 -0.00093 -0.00093 2.04854 R12 2.66781 0.00103 0.00000 0.00371 0.00374 2.67155 R13 2.66664 0.00050 0.00000 0.00360 0.00363 2.67027 R14 2.83525 -0.00053 0.00000 -0.00587 -0.00587 2.82938 R15 2.72788 -0.00009 0.00000 -0.00045 -0.00045 2.72744 R16 2.70496 -0.00011 0.00000 -0.00006 -0.00005 2.70491 R17 2.64469 -0.00048 0.00000 -0.00077 -0.00080 2.64389 R18 2.70092 0.00000 0.00000 -0.00000 -0.00000 2.70091 R19 2.05634 0.00000 0.00000 0.00009 0.00009 2.05643 R20 2.58810 -0.00009 0.00000 -0.00031 -0.00031 2.58778 R21 2.05484 0.00001 0.00000 -0.00001 -0.00001 2.05483 R22 2.69124 -0.00006 0.00000 -0.00047 -0.00047 2.69077 R23 2.05295 -0.00001 0.00000 -0.00004 -0.00004 2.05292 R24 2.59084 0.00001 0.00000 0.00046 0.00046 2.59130 R25 2.05317 0.00000 0.00000 -0.00003 -0.00003 2.05314 R26 2.05288 0.00006 0.00000 -0.00041 -0.00041 2.05248 R27 2.29386 0.00014 0.00000 0.00149 0.00149 2.29535 R28 2.10447 -0.00003 0.00000 -0.00071 -0.00071 2.10376 A1 2.07693 0.00021 0.00000 0.00161 0.00161 2.07855 A2 2.12211 -0.00056 0.00000 -0.00208 -0.00209 2.12002 A3 2.08413 0.00035 0.00000 0.00047 0.00047 2.08460 A4 2.11180 0.00004 0.00000 -0.00047 -0.00047 2.11133 A5 2.06450 -0.00002 0.00000 -0.00001 -0.00001 2.06449 A6 2.10688 -0.00002 0.00000 0.00049 0.00048 2.10737 A7 2.09609 -0.00008 0.00000 -0.00074 -0.00075 2.09535 A8 2.09981 0.00002 0.00000 0.00020 0.00020 2.10000 A9 2.08728 0.00007 0.00000 0.00055 0.00055 2.08783 A10 2.10918 0.00020 0.00000 0.00115 0.00115 2.11033 A11 2.08389 -0.00009 0.00000 -0.00020 -0.00020 2.08368 A12 2.09010 -0.00011 0.00000 -0.00095 -0.00095 2.08915 A13 2.11082 0.00003 0.00000 -0.00003 -0.00002 2.11080 A14 2.09425 -0.00008 0.00000 0.00090 0.00089 2.09515 A15 2.07795 0.00005 0.00000 -0.00087 -0.00088 2.07707 A16 2.06151 -0.00039 0.00000 -0.00150 -0.00152 2.05999 A17 2.07526 -0.00033 0.00000 0.00153 0.00158 2.07684 A18 2.14641 0.00071 0.00000 -0.00002 -0.00006 2.14635 A19 2.11757 -0.00055 0.00000 -0.00459 -0.00475 2.11282 A20 2.09255 0.00027 0.00000 0.00260 0.00230 2.09485 A21 2.06755 0.00037 0.00000 -0.00208 -0.00236 2.06519 A22 2.08065 0.00050 0.00000 0.00246 0.00250 2.08316 A23 2.14065 -0.00030 0.00000 -0.00052 -0.00056 2.14009 A24 2.06177 -0.00020 0.00000 -0.00204 -0.00206 2.05972 A25 2.08032 -0.00013 0.00000 -0.00022 -0.00022 2.08009 A26 2.07676 0.00020 0.00000 0.00179 0.00180 2.07856 A27 2.12610 -0.00007 0.00000 -0.00158 -0.00159 2.12451 A28 2.12834 0.00016 0.00000 0.00028 0.00025 2.12859 A29 2.07732 -0.00008 0.00000 -0.00016 -0.00015 2.07717 A30 2.07753 -0.00008 0.00000 -0.00012 -0.00011 2.07742 A31 2.11222 -0.00007 0.00000 -0.00017 -0.00017 2.11205 A32 2.06519 0.00007 0.00000 -0.00003 -0.00003 2.06516 A33 2.10577 0.00000 0.00000 0.00020 0.00020 2.10597 A34 2.09649 -0.00005 0.00000 -0.00100 -0.00100 2.09548 A35 2.09985 0.00003 0.00000 0.00051 0.00051 2.10035 A36 2.08683 0.00002 0.00000 0.00049 0.00050 2.08733 A37 2.10642 0.00003 0.00000 0.00069 0.00069 2.10711 A38 2.08483 -0.00002 0.00000 -0.00033 -0.00033 2.08450 A39 2.09189 -0.00001 0.00000 -0.00037 -0.00037 2.09151 A40 2.11264 0.00009 0.00000 0.00070 0.00071 2.11335 A41 2.08303 -0.00005 0.00000 0.00098 0.00098 2.08401 A42 2.08732 -0.00005 0.00000 -0.00170 -0.00171 2.08561 A43 2.18586 -0.00010 0.00000 0.00468 0.00342 2.18928 A44 2.00004 0.00023 0.00000 -0.00112 -0.00237 1.99767 A45 2.09620 -0.00004 0.00000 0.00049 -0.00077 2.09544 D1 0.00137 0.00003 0.00000 0.00026 0.00026 0.00163 D2 -3.14050 0.00000 0.00000 0.00124 0.00124 -3.13926 D3 3.13874 0.00012 0.00000 -0.00168 -0.00170 3.13705 D4 -0.00313 0.00009 0.00000 -0.00070 -0.00071 -0.00384 D5 -0.00765 -0.00002 0.00000 0.00062 0.00063 -0.00703 D6 3.13099 -0.00014 0.00000 0.00159 0.00160 3.13259 D7 3.13807 -0.00010 0.00000 0.00253 0.00255 3.14061 D8 -0.00647 -0.00022 0.00000 0.00350 0.00352 -0.00295 D9 -3.13711 -0.00013 0.00000 0.00638 0.00639 -3.13072 D10 0.00359 -0.00003 0.00000 0.00207 0.00208 0.00566 D11 0.00024 -0.00004 0.00000 0.00443 0.00444 0.00468 D12 3.14094 0.00006 0.00000 0.00012 0.00012 3.14106 D13 0.00426 -0.00002 0.00000 -0.00105 -0.00105 0.00321 D14 3.14137 -0.00001 0.00000 -0.00011 -0.00011 3.14127 D15 -3.13704 0.00000 0.00000 -0.00205 -0.00206 -3.13910 D16 0.00007 0.00001 0.00000 -0.00111 -0.00111 -0.00104 D17 -0.00346 0.00000 0.00000 0.00096 0.00096 -0.00250 D18 3.13103 0.00001 0.00000 0.00073 0.00073 3.13176 D19 -3.14061 -0.00000 0.00000 0.00003 0.00002 -3.14058 D20 -0.00612 0.00001 0.00000 -0.00021 -0.00021 -0.00633 D21 -0.00314 0.00001 0.00000 -0.00006 -0.00006 -0.00320 D22 3.11906 0.00003 0.00000 -0.00026 -0.00026 3.11881 D23 -3.13760 -0.00001 0.00000 0.00017 0.00017 -3.13743 D24 -0.01540 0.00002 0.00000 -0.00003 -0.00003 -0.01543 D25 0.00859 -0.00000 0.00000 -0.00072 -0.00073 0.00786 D26 -3.12993 0.00013 0.00000 -0.00174 -0.00175 -3.13168 D27 -3.11379 -0.00002 0.00000 -0.00055 -0.00055 -3.11434 D28 0.03087 0.00010 0.00000 -0.00157 -0.00157 0.02931 D29 0.00125 0.00046 0.00000 -0.01382 -0.01379 -0.01254 D30 -3.02594 -0.00046 0.00000 0.02833 0.02836 -2.99759 D31 3.13975 0.00033 0.00000 -0.01279 -0.01277 3.12698 D32 0.11256 -0.00059 0.00000 0.02935 0.02938 0.14193 D33 0.00990 -0.00042 0.00000 0.01604 0.01601 0.02591 D34 3.13550 -0.00034 0.00000 0.00902 0.00897 -3.13871 D35 3.03868 0.00048 0.00000 -0.02522 -0.02514 3.01355 D36 -0.11890 0.00056 0.00000 -0.03224 -0.03217 -0.15107 D37 -1.15192 0.00212 0.00000 0.00000 0.00000 -1.15192 D38 1.93936 0.00393 0.00000 0.09372 0.09367 2.03303 D39 2.10082 0.00129 0.00000 0.04112 0.04117 2.14199 D40 -1.09108 0.00310 0.00000 0.13484 0.13484 -0.95624 D41 -0.01593 0.00015 0.00000 -0.00790 -0.00791 -0.02384 D42 3.13023 0.00009 0.00000 -0.00561 -0.00562 3.12462 D43 3.14094 0.00008 0.00000 -0.00122 -0.00121 3.13972 D44 0.00391 0.00001 0.00000 0.00108 0.00108 0.00499 D45 -3.13771 -0.00008 0.00000 0.00469 0.00469 -3.13301 D46 -0.01757 -0.00004 0.00000 0.00350 0.00350 -0.01406 D47 -0.01194 0.00000 0.00000 -0.00221 -0.00221 -0.01416 D48 3.10820 0.00005 0.00000 -0.00340 -0.00340 3.10479 D49 0.01097 0.00007 0.00000 -0.00225 -0.00226 0.00872 D50 -3.12973 -0.00002 0.00000 0.00206 0.00206 -3.12767 D51 -3.13532 0.00014 0.00000 -0.00460 -0.00461 -3.13993 D52 0.00716 0.00004 0.00000 -0.00029 -0.00029 0.00688 D53 0.00576 -0.00002 0.00000 -0.00022 -0.00022 0.00554 D54 -3.13405 -0.00000 0.00000 -0.00031 -0.00031 -3.13436 D55 -3.13114 -0.00009 0.00000 0.00214 0.00213 -3.12901 D56 0.01224 -0.00007 0.00000 0.00205 0.00204 0.01428 D57 -0.00768 0.00002 0.00000 0.00040 0.00040 -0.00728 D58 3.14142 0.00001 0.00000 -0.00002 -0.00002 3.14140 D59 3.13209 -0.00001 0.00000 0.00049 0.00049 3.13258 D60 -0.00200 -0.00001 0.00000 0.00007 0.00007 -0.00192 D61 -0.00041 0.00000 0.00000 -0.00152 -0.00152 -0.00193 D62 -3.13149 -0.00002 0.00000 0.00010 0.00010 -3.13139 D63 3.13373 0.00001 0.00000 -0.00110 -0.00110 3.13263 D64 0.00266 -0.00001 0.00000 0.00052 0.00052 0.00317 D65 0.01039 -0.00001 0.00000 0.00246 0.00246 0.01285 D66 -3.10970 -0.00005 0.00000 0.00362 0.00362 -3.10608 D67 3.14142 0.00001 0.00000 0.00083 0.00084 -3.14093 D68 0.02133 -0.00003 0.00000 0.00200 0.00199 0.02332 Item Value Threshold Converged? Maximum Force 0.003661 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.143006 0.001800 NO RMS Displacement 0.019825 0.001200 NO Predicted change in Energy=-3.970258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028406 0.062869 0.010234 2 6 0 0.004267 0.097135 1.439388 3 6 0 1.190373 0.198568 2.114452 4 6 0 2.417003 0.275784 1.394043 5 6 0 2.431843 0.247213 0.024160 6 6 0 1.215308 0.135007 -0.723224 7 6 0 1.181417 0.089867 -2.135817 8 6 0 -0.041524 -0.039007 -2.831885 9 6 0 -1.276950 -0.093285 -2.087650 10 6 0 -1.234001 -0.045980 -0.690024 11 1 0 -2.166048 -0.100289 -0.130963 12 6 0 -2.512161 -0.202563 -2.798355 13 6 0 -2.536200 -0.262410 -4.166232 14 6 0 -1.319669 -0.207080 -4.904112 15 6 0 -0.114396 -0.091555 -4.260437 16 1 0 0.798623 -0.017665 -4.844049 17 1 0 -1.351305 -0.245769 -5.989437 18 1 0 -3.481329 -0.345580 -4.695368 19 1 0 -3.435818 -0.235578 -2.225515 20 6 0 2.456365 -0.023585 -2.912593 21 8 0 3.327064 0.821734 -2.964398 22 1 0 2.551965 -0.959774 -3.507368 23 1 0 3.371533 0.328192 -0.510223 24 1 0 3.351700 0.365342 1.940785 25 1 0 1.202909 0.224017 3.200503 26 1 0 -0.938678 0.039812 1.977901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429938 0.000000 3 C 2.435482 1.368520 0.000000 4 C 2.817852 2.419766 1.424630 0.000000 5 C 2.467185 2.813986 2.431652 1.370261 0.000000 6 C 1.445679 2.478899 2.838497 2.438587 1.432176 7 C 2.463724 3.764017 4.251668 3.744483 2.500765 8 C 2.843974 4.273687 5.102966 4.899176 3.788992 9 C 2.446296 3.757362 4.881652 5.089567 4.281451 10 C 1.398452 2.467424 3.715169 4.216242 3.746255 11 H 2.148504 2.686121 4.049292 4.844733 4.613612 12 C 3.758679 4.937681 6.164847 6.488581 5.710698 13 C 4.882387 6.164918 7.317571 7.465959 6.519245 14 C 5.088323 6.487322 7.464925 7.339117 6.210321 15 C 4.274327 5.704182 6.513510 6.206132 4.995585 16 H 4.924889 6.334490 6.972874 6.451284 5.141695 17 H 6.151534 7.559272 8.504739 8.305898 7.121699 18 H 5.850829 7.069696 8.276143 8.500432 7.588870 19 H 4.086331 5.037499 6.358101 6.900595 6.302664 20 C 3.837248 4.996708 5.188763 4.317208 2.949313 21 O 4.547911 5.564113 5.545133 4.485787 3.172220 22 H 4.480808 5.663763 5.899199 5.056545 3.734024 23 H 3.449761 3.897800 3.415139 2.130752 1.084039 24 H 3.904310 3.395385 2.174697 1.086557 2.129212 25 H 3.423437 2.134096 1.086421 2.177154 3.405873 26 H 2.168142 1.087395 2.139324 3.414260 3.901349 6 7 8 9 10 6 C 0.000000 7 C 1.413721 0.000000 8 C 2.460968 1.413048 0.000000 9 C 2.850461 2.465651 1.443298 0.000000 10 C 2.456211 2.818336 2.451453 1.399086 0.000000 11 H 3.440887 3.906549 3.436908 2.149225 1.088214 12 C 4.279504 3.763907 2.476272 1.429262 2.470481 13 C 5.107452 4.250572 2.837922 2.436148 3.718412 14 C 4.901323 3.742602 2.440497 2.819084 4.218037 15 C 3.785674 2.495207 1.431374 2.464252 3.742117 16 H 4.144652 2.737264 2.180621 3.451298 4.624748 17 H 5.870733 4.623605 3.424677 3.905473 5.304475 18 H 6.169870 5.336864 3.924132 3.423906 4.602502 19 H 4.901754 4.629559 3.453629 2.167940 2.691037 20 C 2.521648 1.497245 2.499240 3.824007 4.308029 21 O 3.154991 2.413706 3.479342 4.775238 5.170012 22 H 3.276684 2.204836 2.833774 4.174565 4.806869 23 H 2.175314 2.737875 4.144141 4.926897 4.624205 24 H 3.422596 4.626521 5.869910 6.153294 5.302734 25 H 3.924755 5.338049 6.165022 5.849354 4.598654 26 H 3.456124 4.628173 4.893377 4.081770 2.685590 11 12 13 14 15 11 H 0.000000 12 C 2.691697 0.000000 13 C 4.055452 1.369396 0.000000 14 C 4.848784 2.419973 1.423895 0.000000 15 C 4.611063 2.810566 2.429650 1.371257 0.000000 16 H 5.568598 3.896196 3.411801 2.127592 1.086125 17 H 5.916645 3.395947 2.174473 1.086475 2.131470 18 H 4.756461 2.135040 1.086357 2.176128 3.404399 19 H 2.453114 1.087371 2.139255 3.413763 3.897883 20 C 5.395372 4.973061 5.153092 4.272968 2.903466 21 O 6.249221 5.930709 6.082569 5.139365 3.789124 22 H 5.865021 5.169279 5.177823 4.184136 2.903515 23 H 5.567066 6.335227 6.972555 6.449818 5.137314 24 H 5.912233 7.560875 8.506298 8.306743 7.118830 25 H 4.749074 7.068947 8.275646 8.499060 7.582908 26 H 2.444048 5.034602 6.355610 6.896971 6.293930 16 17 18 19 20 16 H 0.000000 17 H 2.446658 0.000000 18 H 4.295070 2.494310 0.000000 19 H 4.983442 4.302604 2.472719 0.000000 20 C 2.545323 4.900478 6.207913 5.935893 0.000000 21 O 3.260474 5.672527 7.121313 6.884797 1.214646 22 H 2.397602 4.680383 6.179743 6.166129 1.113260 23 H 5.051884 7.256474 8.057985 7.042733 2.594737 24 H 7.259399 9.240137 9.551661 7.986837 4.950572 25 H 8.058329 9.549853 9.198440 7.153369 6.245189 26 H 7.039923 7.983125 7.151651 4.896964 5.953760 21 22 23 24 25 21 O 0.000000 22 H 2.017267 0.000000 23 H 2.503705 3.363544 0.000000 24 H 4.926431 5.663734 2.451370 0.000000 25 H 6.547924 6.943835 4.299217 2.494828 0.000000 26 H 6.575278 6.578140 4.985161 4.302870 2.472869 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9583804 0.4459442 0.3066201 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5899259449 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002604 0.006309 0.003777 Rot= 0.999998 0.001052 0.000602 0.001424 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.839386210 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035033 0.000028704 -0.000078064 2 6 0.000020109 0.000016176 0.000029052 3 6 0.000035865 0.000014090 0.000010644 4 6 -0.000058873 -0.000007237 0.000102981 5 6 -0.000011508 -0.000052375 -0.000076145 6 6 0.000364784 0.004744688 -0.000095765 7 6 0.000733117 -0.008190075 0.002248928 8 6 -0.000048390 0.000039627 0.000022812 9 6 -0.000083016 -0.000060537 -0.000061171 10 6 0.000044327 -0.000012709 0.000012110 11 1 0.000008800 -0.000001670 -0.000005676 12 6 0.000045525 0.000068613 0.000108054 13 6 0.000075835 -0.000080247 -0.000102845 14 6 -0.000107497 0.000064842 0.000042656 15 6 -0.000017371 -0.000017495 -0.000017000 16 1 -0.000075337 -0.000011180 -0.000013606 17 1 0.000022032 0.000013254 -0.000024691 18 1 0.000007052 -0.000005467 -0.000004494 19 1 0.000000333 0.000011918 0.000001504 20 6 -0.003694015 0.005793179 -0.006803015 21 8 0.002625976 -0.002473155 0.004607815 22 1 0.000088391 0.000072900 0.000022810 23 1 -0.000040485 0.000050981 0.000046558 24 1 -0.000011391 -0.000010446 0.000019064 25 1 0.000017095 -0.000004498 0.000016067 26 1 0.000023610 0.000008121 -0.000008584 ------------------------------------------------------------------- Cartesian Forces: Max 0.008190075 RMS 0.001691619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006293271 RMS 0.000701329 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.83D-04 DEPred=-3.97D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.6864D+00 5.4625D-01 Trust test= 9.64D-01 RLast= 1.82D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01041 0.01355 0.01581 0.01675 0.01715 Eigenvalues --- 0.01824 0.01897 0.02014 0.02058 0.02082 Eigenvalues --- 0.02152 0.02157 0.02184 0.02206 0.02228 Eigenvalues --- 0.02407 0.02505 0.02547 0.02597 0.02620 Eigenvalues --- 0.02785 0.04621 0.12680 0.13028 0.13841 Eigenvalues --- 0.14444 0.14948 0.15281 0.15567 0.15835 Eigenvalues --- 0.15954 0.16027 0.18612 0.19667 0.20547 Eigenvalues --- 0.21247 0.21496 0.22081 0.22820 0.23431 Eigenvalues --- 0.23880 0.24562 0.24756 0.28827 0.30943 Eigenvalues --- 0.32559 0.33275 0.34841 0.35034 0.35137 Eigenvalues --- 0.35147 0.35191 0.35219 0.35282 0.35335 Eigenvalues --- 0.35993 0.36196 0.37811 0.38242 0.39210 Eigenvalues --- 0.40596 0.41730 0.43173 0.45296 0.46463 Eigenvalues --- 0.47480 0.49153 0.49327 0.49786 0.50443 Eigenvalues --- 0.868131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.67917622D-06 EMin= 1.04109724D-02 Quartic linear search produced a step of -0.01081. Iteration 1 RMS(Cart)= 0.00104854 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000200 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70219 0.00006 0.00000 0.00013 0.00013 2.70232 R2 2.73194 -0.00007 -0.00000 -0.00010 -0.00010 2.73184 R3 2.64269 0.00002 0.00001 -0.00010 -0.00009 2.64260 R4 2.58613 -0.00001 0.00000 -0.00005 -0.00005 2.58608 R5 2.05488 -0.00003 -0.00000 -0.00007 -0.00007 2.05481 R6 2.69216 -0.00009 0.00000 -0.00025 -0.00025 2.69191 R7 2.05304 0.00002 0.00000 0.00004 0.00004 2.05308 R8 2.58942 0.00011 -0.00000 0.00024 0.00024 2.58966 R9 2.05329 -0.00000 -0.00000 -0.00000 -0.00000 2.05329 R10 2.70642 0.00001 -0.00000 0.00002 0.00002 2.70644 R11 2.04854 -0.00005 0.00001 -0.00017 -0.00016 2.04837 R12 2.67155 0.00009 -0.00004 0.00050 0.00046 2.67200 R13 2.67027 0.00011 -0.00004 0.00022 0.00018 2.67045 R14 2.82938 0.00004 0.00006 -0.00011 -0.00005 2.82933 R15 2.72744 0.00001 0.00000 -0.00000 0.00000 2.72744 R16 2.70491 0.00006 0.00000 0.00011 0.00012 2.70502 R17 2.64389 0.00005 0.00001 -0.00003 -0.00002 2.64387 R18 2.70091 -0.00006 0.00000 -0.00014 -0.00014 2.70078 R19 2.05643 -0.00001 -0.00000 -0.00003 -0.00003 2.05640 R20 2.58778 0.00007 0.00000 0.00012 0.00013 2.58791 R21 2.05483 0.00000 0.00000 -0.00000 -0.00000 2.05483 R22 2.69077 -0.00009 0.00001 -0.00022 -0.00021 2.69056 R23 2.05292 -0.00000 0.00000 -0.00002 -0.00002 2.05290 R24 2.59130 0.00001 -0.00000 -0.00001 -0.00002 2.59128 R25 2.05314 0.00002 0.00000 0.00007 0.00007 2.05321 R26 2.05248 -0.00006 0.00000 -0.00012 -0.00011 2.05237 R27 2.29535 -0.00004 -0.00002 0.00003 0.00001 2.29536 R28 2.10376 -0.00007 0.00001 -0.00025 -0.00024 2.10352 A1 2.07855 0.00002 -0.00002 0.00023 0.00022 2.07876 A2 2.12002 -0.00002 0.00002 -0.00029 -0.00026 2.11976 A3 2.08460 0.00001 -0.00001 0.00005 0.00005 2.08465 A4 2.11133 0.00004 0.00001 0.00017 0.00018 2.11150 A5 2.06449 -0.00001 0.00000 -0.00010 -0.00010 2.06439 A6 2.10737 -0.00002 -0.00001 -0.00007 -0.00008 2.10729 A7 2.09535 -0.00004 0.00001 -0.00033 -0.00032 2.09503 A8 2.10000 0.00004 -0.00000 0.00024 0.00024 2.10024 A9 2.08783 0.00000 -0.00001 0.00009 0.00008 2.08791 A10 2.11033 0.00001 -0.00001 0.00015 0.00014 2.11047 A11 2.08368 -0.00003 0.00000 -0.00015 -0.00014 2.08354 A12 2.08915 0.00002 0.00001 -0.00001 0.00000 2.08915 A13 2.11080 0.00002 0.00000 0.00022 0.00022 2.11102 A14 2.09515 -0.00003 -0.00001 -0.00041 -0.00042 2.09473 A15 2.07707 0.00001 0.00001 0.00018 0.00019 2.07726 A16 2.05999 -0.00005 0.00002 -0.00045 -0.00044 2.05955 A17 2.07684 -0.00012 -0.00002 -0.00007 -0.00009 2.07675 A18 2.14635 0.00017 0.00000 0.00052 0.00052 2.14688 A19 2.11282 0.00019 0.00005 -0.00009 -0.00004 2.11278 A20 2.09485 -0.00019 -0.00002 -0.00099 -0.00101 2.09384 A21 2.06519 0.00022 0.00003 0.00128 0.00131 2.06650 A22 2.08316 -0.00015 -0.00003 0.00002 -0.00001 2.08315 A23 2.14009 0.00021 0.00001 0.00029 0.00029 2.14038 A24 2.05972 -0.00006 0.00002 -0.00031 -0.00029 2.05943 A25 2.08009 -0.00000 0.00000 -0.00003 -0.00002 2.08007 A26 2.07856 0.00003 -0.00002 0.00021 0.00019 2.07875 A27 2.12451 -0.00002 0.00002 -0.00018 -0.00016 2.12435 A28 2.12859 0.00009 -0.00000 0.00014 0.00013 2.12872 A29 2.07717 -0.00004 0.00000 -0.00004 -0.00003 2.07714 A30 2.07742 -0.00005 0.00000 -0.00010 -0.00010 2.07732 A31 2.11205 0.00000 0.00000 -0.00001 -0.00001 2.11205 A32 2.06516 -0.00000 0.00000 -0.00008 -0.00008 2.06508 A33 2.10597 0.00000 -0.00000 0.00009 0.00009 2.10606 A34 2.09548 -0.00000 0.00001 -0.00010 -0.00009 2.09540 A35 2.10035 0.00001 -0.00001 0.00012 0.00011 2.10047 A36 2.08733 -0.00001 -0.00001 -0.00003 -0.00003 2.08729 A37 2.10711 0.00001 -0.00001 0.00006 0.00005 2.10716 A38 2.08450 0.00002 0.00000 0.00016 0.00017 2.08466 A39 2.09151 -0.00003 0.00000 -0.00022 -0.00021 2.09130 A40 2.11335 0.00002 -0.00001 0.00015 0.00014 2.11348 A41 2.08401 0.00004 -0.00001 0.00019 0.00018 2.08419 A42 2.08561 -0.00006 0.00002 -0.00034 -0.00032 2.08529 A43 2.18928 0.00010 -0.00004 -0.00002 -0.00005 2.18923 A44 1.99767 0.00015 0.00003 0.00066 0.00070 1.99837 A45 2.09544 -0.00005 0.00001 -0.00065 -0.00063 2.09481 D1 0.00163 0.00004 -0.00000 -0.00046 -0.00046 0.00117 D2 -3.13926 -0.00001 -0.00001 -0.00034 -0.00035 -3.13961 D3 3.13705 0.00015 0.00002 -0.00044 -0.00042 3.13663 D4 -0.00384 0.00010 0.00001 -0.00032 -0.00031 -0.00415 D5 -0.00703 -0.00007 -0.00001 0.00020 0.00020 -0.00683 D6 3.13259 -0.00016 -0.00002 0.00001 -0.00001 3.13259 D7 3.14061 -0.00018 -0.00003 0.00019 0.00016 3.14077 D8 -0.00295 -0.00027 -0.00004 -0.00001 -0.00005 -0.00300 D9 -3.13072 -0.00032 -0.00007 -0.00034 -0.00041 -3.13113 D10 0.00566 -0.00005 -0.00002 -0.00002 -0.00004 0.00562 D11 0.00468 -0.00021 -0.00005 -0.00032 -0.00037 0.00431 D12 3.14106 0.00006 -0.00000 0.00000 0.00000 3.14106 D13 0.00321 0.00002 0.00001 0.00028 0.00029 0.00350 D14 3.14127 -0.00001 0.00000 0.00032 0.00032 3.14159 D15 -3.13910 0.00006 0.00002 0.00016 0.00018 -3.13893 D16 -0.00104 0.00004 0.00001 0.00020 0.00021 -0.00083 D17 -0.00250 -0.00003 -0.00001 0.00017 0.00016 -0.00234 D18 3.13176 -0.00001 -0.00001 -0.00004 -0.00005 3.13171 D19 -3.14058 -0.00000 -0.00000 0.00012 0.00012 -3.14046 D20 -0.00633 0.00002 0.00000 -0.00009 -0.00009 -0.00641 D21 -0.00320 -0.00000 0.00000 -0.00042 -0.00042 -0.00361 D22 3.11881 0.00003 0.00000 -0.00121 -0.00120 3.11760 D23 -3.13743 -0.00002 -0.00000 -0.00021 -0.00021 -3.13764 D24 -0.01543 0.00001 0.00000 -0.00100 -0.00100 -0.01642 D25 0.00786 0.00006 0.00001 0.00023 0.00023 0.00809 D26 -3.13168 0.00015 0.00002 0.00043 0.00045 -3.13123 D27 -3.11434 0.00002 0.00001 0.00101 0.00102 -3.11333 D28 0.02931 0.00011 0.00002 0.00122 0.00123 0.03054 D29 -0.01254 0.00075 0.00015 0.00057 0.00072 -0.01182 D30 -2.99759 -0.00094 -0.00031 -0.00109 -0.00139 -2.99898 D31 3.12698 0.00065 0.00014 0.00037 0.00050 3.12748 D32 0.14193 -0.00103 -0.00032 -0.00129 -0.00161 0.14032 D33 0.02591 -0.00075 -0.00017 -0.00080 -0.00098 0.02493 D34 -3.13871 -0.00066 -0.00010 -0.00120 -0.00129 -3.14001 D35 3.01355 0.00087 0.00027 0.00063 0.00090 3.01445 D36 -0.15107 0.00096 0.00035 0.00024 0.00059 -0.15049 D37 -1.15192 0.00629 -0.00000 0.00000 0.00000 -1.15192 D38 2.03303 0.00080 -0.00101 0.00040 -0.00062 2.03242 D39 2.14199 0.00465 -0.00045 -0.00150 -0.00194 2.14005 D40 -0.95624 -0.00084 -0.00146 -0.00110 -0.00256 -0.95880 D41 -0.02384 0.00027 0.00009 0.00047 0.00056 -0.02328 D42 3.12462 0.00016 0.00006 -0.00028 -0.00022 3.12439 D43 3.13972 0.00018 0.00001 0.00084 0.00085 3.14057 D44 0.00499 0.00007 -0.00001 0.00008 0.00007 0.00507 D45 -3.13301 -0.00013 -0.00005 0.00056 0.00051 -3.13251 D46 -0.01406 -0.00009 -0.00004 0.00026 0.00023 -0.01384 D47 -0.01416 -0.00004 0.00002 0.00017 0.00020 -0.01396 D48 3.10479 0.00000 0.00004 -0.00012 -0.00008 3.10471 D49 0.00872 0.00021 0.00002 0.00009 0.00011 0.00883 D50 -3.12767 -0.00005 -0.00002 -0.00023 -0.00026 -3.12792 D51 -3.13993 0.00033 0.00005 0.00086 0.00091 -3.13901 D52 0.00688 0.00006 0.00000 0.00054 0.00054 0.00742 D53 0.00554 -0.00003 0.00000 0.00035 0.00036 0.00590 D54 -3.13436 0.00001 0.00000 0.00015 0.00015 -3.13420 D55 -3.12901 -0.00014 -0.00002 -0.00042 -0.00044 -3.12945 D56 0.01428 -0.00010 -0.00002 -0.00062 -0.00065 0.01363 D57 -0.00728 -0.00003 -0.00000 -0.00103 -0.00103 -0.00831 D58 3.14140 0.00001 0.00000 -0.00021 -0.00021 3.14119 D59 3.13258 -0.00008 -0.00001 -0.00082 -0.00083 3.13175 D60 -0.00192 -0.00003 -0.00000 -0.00000 -0.00000 -0.00193 D61 -0.00193 0.00006 0.00002 0.00129 0.00131 -0.00062 D62 -3.13139 0.00003 -0.00000 0.00087 0.00086 -3.13052 D63 3.13263 0.00001 0.00001 0.00048 0.00049 3.13312 D64 0.00317 -0.00002 -0.00001 0.00005 0.00005 0.00322 D65 0.01285 -0.00002 -0.00003 -0.00085 -0.00088 0.01197 D66 -3.10608 -0.00007 -0.00004 -0.00057 -0.00060 -3.10669 D67 -3.14093 0.00001 -0.00001 -0.00042 -0.00043 -3.14136 D68 0.02332 -0.00003 -0.00002 -0.00014 -0.00016 0.02317 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.007309 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-9.061978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028027 0.062644 0.009815 2 6 0 0.004327 0.097694 1.439026 3 6 0 1.190180 0.198972 2.114510 4 6 0 2.416771 0.275578 1.394231 5 6 0 2.431878 0.246760 0.024228 6 6 0 1.215647 0.134379 -0.723646 7 6 0 1.181636 0.088417 -2.136454 8 6 0 -0.041544 -0.040012 -2.832373 9 6 0 -1.276837 -0.094191 -2.087908 10 6 0 -1.233611 -0.046564 -0.690311 11 1 0 -2.165603 -0.100561 -0.131160 12 6 0 -2.512306 -0.202726 -2.798135 13 6 0 -2.536871 -0.262404 -4.166077 14 6 0 -1.320700 -0.206356 -4.904281 15 6 0 -0.115145 -0.091846 -4.260974 16 1 0 0.797454 -0.017975 -4.845136 17 1 0 -1.352539 -0.244082 -5.989672 18 1 0 -3.482154 -0.345208 -4.694977 19 1 0 -3.435707 -0.235508 -2.224875 20 6 0 2.457407 -0.023676 -2.912023 21 8 0 3.326911 0.822897 -2.963544 22 1 0 2.555833 -0.960030 -3.505842 23 1 0 3.371743 0.328438 -0.509565 24 1 0 3.351371 0.365073 1.941143 25 1 0 1.202560 0.224723 3.200576 26 1 0 -0.938784 0.040981 1.977239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430007 0.000000 3 C 2.435642 1.368496 0.000000 4 C 2.817620 2.419408 1.424499 0.000000 5 C 2.466827 2.813694 2.431743 1.370389 0.000000 6 C 1.445626 2.479071 2.839005 2.438860 1.432188 7 C 2.463821 3.764332 4.252409 3.745172 2.501344 8 C 2.844073 4.273864 5.103519 4.899702 3.789488 9 C 2.446337 3.757322 4.881847 5.089672 4.281581 10 C 1.398405 2.467262 3.715114 4.215967 3.745987 11 H 2.148428 2.685775 4.048955 4.844218 4.613199 12 C 3.758543 4.937330 6.164725 6.488489 5.710755 13 C 4.882420 6.164782 7.317755 7.466258 6.519691 14 C 5.088389 6.487348 7.465402 7.339768 6.211067 15 C 4.274470 5.704402 6.514234 6.207007 4.996493 16 H 4.925289 6.335071 6.974093 6.452756 5.143164 17 H 6.151606 7.559329 8.505262 8.306609 7.122481 18 H 5.850846 7.069491 8.276228 8.500655 7.589275 19 H 4.085954 5.036768 6.357504 6.900045 6.302348 20 C 3.836922 4.996395 5.188591 4.316831 2.948790 21 O 4.546917 5.563103 5.544505 4.485322 3.171719 22 H 4.481299 5.663982 5.898869 5.055371 3.732707 23 H 3.449469 3.897402 3.414930 2.130541 1.083953 24 H 3.904077 3.395043 2.174487 1.086554 2.129326 25 H 3.423678 2.134235 1.086442 2.177103 3.406009 26 H 2.168112 1.087358 2.139227 3.413896 3.901020 6 7 8 9 10 6 C 0.000000 7 C 1.413964 0.000000 8 C 2.461233 1.413141 0.000000 9 C 2.850602 2.465724 1.443299 0.000000 10 C 2.456159 2.818327 2.451427 1.399076 0.000000 11 H 3.440797 3.906523 3.436836 2.149141 1.088197 12 C 4.279576 3.764013 2.476350 1.429190 2.470296 13 C 5.107754 4.250852 2.838112 2.436138 3.718335 14 C 4.901720 3.742920 2.440638 2.818947 4.217897 15 C 3.786142 2.495541 1.431435 2.464093 3.742012 16 H 4.145453 2.737860 2.180739 3.451203 4.624783 17 H 5.871102 4.623839 3.424747 3.905376 5.304374 18 H 6.170154 5.337135 3.924313 3.423922 4.602443 19 H 4.901591 4.629536 3.453638 2.167821 2.690689 20 C 2.521100 1.497219 2.500274 3.824750 4.308149 21 O 3.154146 2.413658 3.479699 4.775174 5.169324 22 H 3.276346 2.205195 2.836611 4.177269 4.808485 23 H 2.175372 2.738785 4.145084 4.927380 4.624131 24 H 3.422812 4.627211 5.870470 6.153412 5.302458 25 H 3.925284 5.338811 6.165578 5.849546 4.598645 26 H 3.456165 4.628272 4.893257 4.081418 2.685221 11 12 13 14 15 11 H 0.000000 12 C 2.691355 0.000000 13 C 4.055192 1.369464 0.000000 14 C 4.848477 2.419874 1.423783 0.000000 15 C 4.610837 2.810440 2.429579 1.371247 0.000000 16 H 5.568491 3.896005 3.411538 2.127337 1.086065 17 H 5.916403 3.395980 2.174507 1.086513 2.131364 18 H 4.756215 2.135162 1.086348 2.175998 3.404306 19 H 2.452553 1.087369 2.139368 3.413696 3.897752 20 C 5.395492 4.974241 5.154848 4.275109 2.905570 21 O 6.248430 5.930911 6.083412 5.140633 3.790492 22 H 5.866781 5.173044 5.182493 4.189411 2.908280 23 H 5.566815 6.335749 6.973585 6.451244 5.138881 24 H 5.911705 7.560810 8.506659 8.307503 7.119815 25 H 4.748769 7.068767 8.275761 8.499493 7.583621 26 H 2.443454 5.033841 6.355018 6.896547 6.293754 16 17 18 19 20 16 H 0.000000 17 H 2.446130 0.000000 18 H 4.294726 2.494338 0.000000 19 H 4.983246 4.302716 2.472973 0.000000 20 C 2.548019 4.902671 6.209725 5.936820 0.000000 21 O 3.262761 5.673900 7.122197 6.884682 1.214651 22 H 2.402723 4.685869 6.184605 6.169632 1.113134 23 H 5.054122 7.257974 8.058993 7.042847 2.594571 24 H 7.261047 9.240977 9.551945 7.986290 4.950103 25 H 8.059560 9.550339 9.198431 7.152682 6.245016 26 H 7.040086 7.982739 7.150968 4.895797 5.953418 21 22 23 24 25 21 O 0.000000 22 H 2.016799 0.000000 23 H 2.503700 3.362073 0.000000 24 H 4.926069 5.662016 2.451067 0.000000 25 H 6.547294 6.943417 4.298984 2.494646 0.000000 26 H 6.574107 6.578644 4.984724 4.302531 2.472988 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9583991 0.4458777 0.3065990 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5633553617 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000028 -0.000377 -0.000097 Rot= 1.000000 -0.000017 -0.000004 -0.000030 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) = -652.839387029 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005524 0.000007459 -0.000010986 2 6 -0.000010618 -0.000002230 0.000006289 3 6 -0.000004202 -0.000006603 -0.000002512 4 6 0.000002353 0.000005437 -0.000011252 5 6 -0.000003016 -0.000001511 -0.000001070 6 6 0.000307461 0.004690479 -0.000154329 7 6 0.000738991 -0.008033290 0.002473195 8 6 0.000045915 0.000006378 -0.000028121 9 6 -0.000038771 0.000009318 0.000006687 10 6 0.000005247 -0.000002856 0.000000283 11 1 -0.000001207 -0.000002774 0.000003033 12 6 0.000019523 -0.000005846 0.000018605 13 6 0.000013910 0.000009237 -0.000021787 14 6 -0.000038963 -0.000011720 -0.000001295 15 6 0.000027846 0.000000219 0.000027003 16 1 0.000000462 -0.000002731 -0.000002824 17 1 0.000007026 0.000002053 0.000001867 18 1 -0.000005595 -0.000000376 0.000004820 19 1 -0.000003551 -0.000001915 -0.000006799 20 6 -0.003672070 0.005746577 -0.006912805 21 8 0.002589180 -0.002404701 0.004638144 22 1 0.000004760 -0.000008129 -0.000017893 23 1 0.000006551 0.000006090 -0.000001920 24 1 0.000003360 0.000000240 -0.000001898 25 1 0.000003715 0.000000582 -0.000002615 26 1 -0.000003831 0.000000611 -0.000001820 ------------------------------------------------------------------- Cartesian Forces: Max 0.008033290 RMS 0.001685607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006256801 RMS 0.000695771 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 50 out of 61 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= -8.19D-07 DEPred=-9.06D-07 R= 9.04D-01 Trust test= 9.04D-01 RLast= 6.46D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.01047 0.01351 0.01589 0.01674 0.01706 Eigenvalues --- 0.01826 0.01897 0.02012 0.02064 0.02077 Eigenvalues --- 0.02151 0.02159 0.02183 0.02207 0.02229 Eigenvalues --- 0.02406 0.02503 0.02547 0.02604 0.02643 Eigenvalues --- 0.02791 0.04610 0.12649 0.13083 0.13841 Eigenvalues --- 0.14266 0.15018 0.15255 0.15495 0.15830 Eigenvalues --- 0.15961 0.16009 0.19264 0.19706 0.20574 Eigenvalues --- 0.21178 0.21697 0.22166 0.22806 0.23647 Eigenvalues --- 0.24077 0.24685 0.24870 0.28853 0.31067 Eigenvalues --- 0.32554 0.33330 0.34628 0.35018 0.35138 Eigenvalues --- 0.35147 0.35189 0.35217 0.35282 0.35346 Eigenvalues --- 0.35959 0.36174 0.37753 0.38171 0.39207 Eigenvalues --- 0.40597 0.41711 0.43381 0.45429 0.46868 Eigenvalues --- 0.47592 0.49158 0.49530 0.49855 0.50467 Eigenvalues --- 0.867111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.15861683D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94620 0.05380 Iteration 1 RMS(Cart)= 0.00016180 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70232 -0.00000 -0.00001 0.00001 0.00000 2.70233 R2 2.73184 -0.00001 0.00001 -0.00002 -0.00002 2.73182 R3 2.64260 0.00006 0.00000 -0.00000 0.00000 2.64261 R4 2.58608 0.00001 0.00000 0.00001 0.00001 2.58610 R5 2.05481 0.00000 0.00000 0.00000 0.00001 2.05481 R6 2.69191 0.00002 0.00001 0.00001 0.00002 2.69193 R7 2.05308 -0.00000 -0.00000 -0.00000 -0.00001 2.05307 R8 2.58966 -0.00001 -0.00001 -0.00001 -0.00002 2.58964 R9 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R10 2.70644 -0.00002 -0.00000 -0.00003 -0.00003 2.70641 R11 2.04837 0.00001 0.00001 0.00001 0.00002 2.04840 R12 2.67200 -0.00007 -0.00002 -0.00004 -0.00006 2.67194 R13 2.67045 -0.00008 -0.00001 -0.00003 -0.00004 2.67041 R14 2.82933 0.00002 0.00000 0.00007 0.00007 2.82940 R15 2.72744 0.00001 -0.00000 0.00007 0.00007 2.72751 R16 2.70502 -0.00003 -0.00001 -0.00003 -0.00004 2.70498 R17 2.64387 0.00005 0.00000 0.00000 0.00000 2.64387 R18 2.70078 -0.00001 0.00001 -0.00004 -0.00004 2.70074 R19 2.05640 0.00000 0.00000 0.00000 0.00001 2.05640 R20 2.58791 0.00002 -0.00001 0.00003 0.00002 2.58793 R21 2.05483 -0.00000 0.00000 0.00000 0.00000 2.05483 R22 2.69056 -0.00000 0.00001 -0.00005 -0.00004 2.69052 R23 2.05290 0.00000 0.00000 0.00001 0.00001 2.05291 R24 2.59128 0.00002 0.00000 0.00005 0.00005 2.59133 R25 2.05321 -0.00000 -0.00000 -0.00000 -0.00000 2.05321 R26 2.05237 0.00000 0.00001 -0.00001 0.00000 2.05237 R27 2.29536 -0.00002 -0.00000 -0.00002 -0.00002 2.29534 R28 2.10352 0.00002 0.00001 0.00002 0.00004 2.10356 A1 2.07876 -0.00002 -0.00001 -0.00000 -0.00002 2.07875 A2 2.11976 0.00002 0.00001 -0.00001 0.00000 2.11976 A3 2.08465 -0.00000 -0.00000 0.00002 0.00001 2.08466 A4 2.11150 -0.00001 -0.00001 -0.00003 -0.00004 2.11146 A5 2.06439 0.00000 0.00001 -0.00000 0.00000 2.06439 A6 2.10729 0.00001 0.00000 0.00003 0.00004 2.10733 A7 2.09503 0.00001 0.00002 0.00002 0.00003 2.09506 A8 2.10024 -0.00000 -0.00001 0.00002 0.00001 2.10025 A9 2.08791 -0.00001 -0.00000 -0.00004 -0.00004 2.08787 A10 2.11047 -0.00000 -0.00001 0.00000 -0.00000 2.11047 A11 2.08354 0.00000 0.00001 0.00001 0.00002 2.08355 A12 2.08915 -0.00000 -0.00000 -0.00001 -0.00001 2.08914 A13 2.11102 -0.00003 -0.00001 -0.00003 -0.00004 2.11099 A14 2.09473 0.00001 0.00002 0.00001 0.00003 2.09475 A15 2.07726 0.00002 -0.00001 0.00002 0.00001 2.07727 A16 2.05955 0.00005 0.00002 0.00004 0.00006 2.05962 A17 2.07675 -0.00012 0.00000 -0.00001 -0.00001 2.07674 A18 2.14688 0.00007 -0.00003 -0.00002 -0.00005 2.14682 A19 2.11278 0.00023 0.00000 0.00004 0.00004 2.11281 A20 2.09384 0.00003 0.00005 0.00009 0.00014 2.09399 A21 2.06650 -0.00005 -0.00007 -0.00012 -0.00019 2.06631 A22 2.08315 -0.00011 0.00000 -0.00001 -0.00001 2.08313 A23 2.14038 0.00008 -0.00002 0.00003 0.00002 2.14040 A24 2.05943 0.00003 0.00002 -0.00002 -0.00000 2.05943 A25 2.08007 -0.00002 0.00000 -0.00003 -0.00003 2.08004 A26 2.07875 -0.00002 -0.00001 -0.00000 -0.00001 2.07874 A27 2.12435 0.00003 0.00001 0.00003 0.00004 2.12439 A28 2.12872 0.00003 -0.00001 0.00001 -0.00000 2.12872 A29 2.07714 -0.00002 0.00000 -0.00001 -0.00001 2.07713 A30 2.07732 -0.00001 0.00001 0.00000 0.00001 2.07733 A31 2.11205 -0.00000 0.00000 0.00002 0.00002 2.11206 A32 2.06508 0.00001 0.00000 0.00005 0.00005 2.06513 A33 2.10606 -0.00001 -0.00000 -0.00006 -0.00007 2.10599 A34 2.09540 0.00001 0.00000 -0.00001 -0.00000 2.09539 A35 2.10047 -0.00001 -0.00001 -0.00004 -0.00005 2.10042 A36 2.08729 0.00000 0.00000 0.00005 0.00005 2.08735 A37 2.10716 0.00000 -0.00000 0.00001 0.00001 2.10717 A38 2.08466 0.00001 -0.00001 0.00006 0.00005 2.08472 A39 2.09130 -0.00001 0.00001 -0.00007 -0.00006 2.09124 A40 2.11348 -0.00002 -0.00001 0.00001 -0.00000 2.11348 A41 2.08419 0.00001 -0.00001 0.00004 0.00003 2.08422 A42 2.08529 0.00001 0.00002 -0.00004 -0.00003 2.08526 A43 2.18923 0.00005 0.00000 -0.00005 -0.00005 2.18918 A44 1.99837 0.00008 -0.00004 0.00009 0.00005 1.99842 A45 2.09481 0.00007 0.00003 -0.00004 -0.00000 2.09480 D1 0.00117 0.00004 0.00002 0.00005 0.00008 0.00125 D2 -3.13961 -0.00001 0.00002 0.00003 0.00005 -3.13956 D3 3.13663 0.00015 0.00002 0.00000 0.00003 3.13666 D4 -0.00415 0.00010 0.00002 -0.00002 -0.00000 -0.00415 D5 -0.00683 -0.00007 -0.00001 -0.00018 -0.00019 -0.00702 D6 3.13259 -0.00016 0.00000 -0.00008 -0.00008 3.13250 D7 3.14077 -0.00017 -0.00001 -0.00013 -0.00014 3.14063 D8 -0.00300 -0.00026 0.00000 -0.00004 -0.00004 -0.00303 D9 -3.13113 -0.00031 0.00002 0.00001 0.00003 -3.13110 D10 0.00562 -0.00005 0.00000 0.00000 0.00001 0.00563 D11 0.00431 -0.00020 0.00002 -0.00004 -0.00002 0.00429 D12 3.14106 0.00005 -0.00000 -0.00004 -0.00004 3.14102 D13 0.00350 0.00001 -0.00002 0.00011 0.00009 0.00359 D14 3.14159 -0.00002 -0.00002 -0.00000 -0.00002 3.14157 D15 -3.13893 0.00006 -0.00001 0.00013 0.00012 -3.13880 D16 -0.00083 0.00003 -0.00001 0.00002 0.00001 -0.00082 D17 -0.00234 -0.00004 -0.00001 -0.00014 -0.00015 -0.00249 D18 3.13171 -0.00001 0.00000 -0.00012 -0.00012 3.13159 D19 -3.14046 -0.00001 -0.00001 -0.00003 -0.00004 -3.14050 D20 -0.00641 0.00002 0.00000 -0.00001 -0.00000 -0.00642 D21 -0.00361 0.00001 0.00002 0.00001 0.00003 -0.00358 D22 3.11760 0.00005 0.00006 -0.00012 -0.00005 3.11755 D23 -3.13764 -0.00002 0.00001 -0.00001 -0.00000 -3.13764 D24 -0.01642 0.00003 0.00005 -0.00014 -0.00009 -0.01651 D25 0.00809 0.00005 -0.00001 0.00015 0.00014 0.00823 D26 -3.13123 0.00014 -0.00002 0.00005 0.00003 -3.13120 D27 -3.11333 -0.00000 -0.00005 0.00028 0.00022 -3.11310 D28 0.03054 0.00009 -0.00007 0.00018 0.00011 0.03065 D29 -0.01182 0.00073 -0.00004 0.00002 -0.00002 -0.01183 D30 -2.99898 -0.00090 0.00007 -0.00002 0.00005 -2.99893 D31 3.12748 0.00064 -0.00003 0.00012 0.00009 3.12758 D32 0.14032 -0.00099 0.00009 0.00007 0.00016 0.14048 D33 0.02493 -0.00073 0.00005 0.00007 0.00012 0.02505 D34 -3.14001 -0.00063 0.00007 0.00012 0.00019 -3.13981 D35 3.01445 0.00088 -0.00005 0.00013 0.00008 3.01453 D36 -0.15049 0.00098 -0.00003 0.00019 0.00016 -0.15033 D37 -1.15192 0.00626 -0.00000 0.00000 0.00000 -1.15192 D38 2.03242 0.00081 0.00003 0.00010 0.00014 2.03255 D39 2.14005 0.00465 0.00010 -0.00005 0.00005 2.14010 D40 -0.95880 -0.00080 0.00014 0.00004 0.00018 -0.95862 D41 -0.02328 0.00026 -0.00003 -0.00014 -0.00017 -0.02345 D42 3.12439 0.00016 0.00001 -0.00003 -0.00002 3.12437 D43 3.14057 0.00016 -0.00005 -0.00020 -0.00024 3.14033 D44 0.00507 0.00006 -0.00000 -0.00009 -0.00009 0.00497 D45 -3.13251 -0.00014 -0.00003 0.00006 0.00003 -3.13247 D46 -0.01384 -0.00009 -0.00001 0.00007 0.00005 -0.01378 D47 -0.01396 -0.00004 -0.00001 0.00012 0.00011 -0.01385 D48 3.10471 0.00001 0.00000 0.00012 0.00013 3.10484 D49 0.00883 0.00020 -0.00001 0.00013 0.00012 0.00895 D50 -3.12792 -0.00005 0.00001 0.00013 0.00015 -3.12778 D51 -3.13901 0.00030 -0.00005 0.00002 -0.00003 -3.13904 D52 0.00742 0.00005 -0.00003 0.00002 -0.00001 0.00741 D53 0.00590 -0.00004 -0.00002 -0.00002 -0.00004 0.00585 D54 -3.13420 0.00001 -0.00001 -0.00001 -0.00002 -3.13423 D55 -3.12945 -0.00014 0.00002 0.00009 0.00011 -3.12934 D56 0.01363 -0.00009 0.00003 0.00010 0.00013 0.01376 D57 -0.00831 -0.00000 0.00006 0.00011 0.00017 -0.00815 D58 3.14119 0.00002 0.00001 0.00004 0.00005 3.14124 D59 3.13175 -0.00005 0.00004 0.00010 0.00014 3.13190 D60 -0.00193 -0.00003 0.00000 0.00003 0.00003 -0.00190 D61 -0.00062 0.00003 -0.00007 -0.00008 -0.00015 -0.00077 D62 -3.13052 0.00001 -0.00005 -0.00006 -0.00011 -3.13063 D63 3.13312 0.00001 -0.00003 -0.00001 -0.00004 3.13308 D64 0.00322 -0.00002 -0.00000 0.00001 0.00001 0.00322 D65 0.01197 -0.00001 0.00005 -0.00004 0.00001 0.01198 D66 -3.10669 -0.00006 0.00003 -0.00004 -0.00001 -3.10670 D67 -3.14136 0.00002 0.00002 -0.00005 -0.00003 -3.14140 D68 0.02317 -0.00003 0.00001 -0.00006 -0.00005 0.02311 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-4.316064D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4456 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3984 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3685 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4245 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3704 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4322 -DE/DX = 0.0 ! ! R11 R(5,23) 1.084 -DE/DX = 0.0 ! ! R12 R(6,7) 1.414 -DE/DX = -0.0001 ! ! R13 R(7,8) 1.4131 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.4972 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4433 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4314 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3991 -DE/DX = 0.0001 ! ! R18 R(9,12) 1.4292 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3695 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4238 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0863 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3712 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0861 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2147 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1131 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1044 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.4531 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.4415 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9801 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.281 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0362 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.3349 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.6286 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.921 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3779 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.6997 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9528 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.0189 -DE/DX = 0.0 ! ! A15 A(6,5,23) 119.0182 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.0038 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9892 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.0069 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 121.0532 -DE/DX = 0.0002 ! ! A20 A(6,7,20) 119.9683 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.4016 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3554 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 122.6349 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.9967 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.1791 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.1038 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.7161 -DE/DX = 0.0 ! ! A28 A(1,10,9) 121.9666 -DE/DX = 0.0 ! ! A29 A(1,10,11) 119.0112 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.0216 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0113 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3204 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6682 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.0574 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.348 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.5931 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7316 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4424 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.8227 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.0937 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.4154 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.478 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.4337 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 114.498 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 120.0236 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0671 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.8865 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7156 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.238 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) -0.3912 -DE/DX = -0.0001 ! ! D6 D(2,1,6,7) 179.484 -DE/DX = -0.0002 ! ! D7 D(10,1,6,5) 179.953 -DE/DX = -0.0002 ! ! D8 D(10,1,6,7) -0.1718 -DE/DX = -0.0003 ! ! D9 D(2,1,10,9) -179.4006 -DE/DX = -0.0003 ! ! D10 D(2,1,10,11) 0.3222 -DE/DX = -0.0001 ! ! D11 D(6,1,10,9) 0.2468 -DE/DX = -0.0002 ! ! D12 D(6,1,10,11) 179.9696 -DE/DX = 0.0001 ! ! D13 D(1,2,3,4) 0.2003 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 180.0 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.8472 -DE/DX = 0.0001 ! ! D16 D(26,2,3,25) -0.0476 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1341 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.4336 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.9352 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.3675 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2071 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.6255 -DE/DX = 0.0001 ! ! D23 D(24,4,5,6) -179.7734 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.9408 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.4636 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.4062 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) -178.3804 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.7497 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -0.6771 -DE/DX = 0.0007 ! ! D30 D(1,6,7,20) -171.8287 -DE/DX = -0.0009 ! ! D31 D(5,6,7,8) 179.1916 -DE/DX = 0.0006 ! ! D32 D(5,6,7,20) 8.0399 -DE/DX = -0.001 ! ! D33 D(6,7,8,9) 1.4284 -DE/DX = -0.0007 ! ! D34 D(6,7,8,15) -179.9091 -DE/DX = -0.0006 ! ! D35 D(20,7,8,9) 172.7152 -DE/DX = 0.0009 ! ! D36 D(20,7,8,15) -8.6223 -DE/DX = 0.001 ! ! D37 D(6,7,20,21) -66.0001 -DE/DX = 0.0063 ! ! D38 D(6,7,20,22) 116.4488 -DE/DX = 0.0008 ! ! D39 D(8,7,20,21) 122.6157 -DE/DX = 0.0046 ! ! D40 D(8,7,20,22) -54.9354 -DE/DX = -0.0008 ! ! D41 D(7,8,9,10) -1.334 -DE/DX = 0.0003 ! ! D42 D(7,8,9,12) 179.0146 -DE/DX = 0.0002 ! ! D43 D(15,8,9,10) 179.9416 -DE/DX = 0.0002 ! ! D44 D(15,8,9,12) 0.2902 -DE/DX = 0.0001 ! ! D45 D(7,8,15,14) -179.4795 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) -0.7928 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) -0.7997 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 177.8869 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.5059 -DE/DX = 0.0002 ! ! D50 D(8,9,10,11) -179.2168 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.8521 -DE/DX = 0.0003 ! ! D52 D(12,9,10,11) 0.4251 -DE/DX = 0.0001 ! ! D53 D(8,9,12,13) 0.338 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.5767 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.3043 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.7811 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) -0.4764 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.977 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.4363 -DE/DX = -0.0001 ! ! D60 D(19,12,13,18) -0.1104 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.0357 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.3656 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.5144 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.1844 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.6857 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.0002 -DE/DX = -0.0001 ! ! D67 D(17,14,15,8) -179.9869 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.3273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796681 RMS(Int)= 0.00576104 Iteration 2 RMS(Cart)= 0.00016592 RMS(Int)= 0.00575864 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00575864 Iteration 1 RMS(Cart)= 0.00337323 RMS(Int)= 0.00245583 Iteration 2 RMS(Cart)= 0.00143518 RMS(Int)= 0.00273967 Iteration 3 RMS(Cart)= 0.00061158 RMS(Int)= 0.00300548 Iteration 4 RMS(Cart)= 0.00026081 RMS(Int)= 0.00313815 Iteration 5 RMS(Cart)= 0.00011126 RMS(Int)= 0.00319773 Iteration 6 RMS(Cart)= 0.00004747 RMS(Int)= 0.00322366 Iteration 7 RMS(Cart)= 0.00002025 RMS(Int)= 0.00323481 Iteration 8 RMS(Cart)= 0.00000864 RMS(Int)= 0.00323959 Iteration 9 RMS(Cart)= 0.00000369 RMS(Int)= 0.00324163 Iteration 10 RMS(Cart)= 0.00000157 RMS(Int)= 0.00324250 Iteration 11 RMS(Cart)= 0.00000067 RMS(Int)= 0.00324287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027448 0.058206 0.008131 2 6 0 0.006159 0.097760 1.437189 3 6 0 1.192515 0.204270 2.111143 4 6 0 2.418306 0.282193 1.389453 5 6 0 2.432272 0.248632 0.019543 6 6 0 1.215526 0.129984 -0.726352 7 6 0 1.178457 0.075986 -2.138339 8 6 0 -0.044417 -0.045454 -2.835131 9 6 0 -1.278834 -0.099453 -2.089276 10 6 0 -1.233751 -0.053410 -0.691253 11 1 0 -2.165248 -0.106621 -0.131198 12 6 0 -2.515172 -0.204309 -2.798492 13 6 0 -2.541238 -0.259770 -4.166655 14 6 0 -1.325785 -0.202993 -4.906081 15 6 0 -0.119299 -0.092419 -4.263751 16 1 0 0.792900 -0.018776 -4.848565 17 1 0 -1.358826 -0.237346 -5.991546 18 1 0 -3.487245 -0.339470 -4.694745 19 1 0 -3.438089 -0.236943 -2.224444 20 6 0 2.453872 -0.016908 -2.917113 21 8 0 3.353506 0.799209 -2.894847 22 1 0 2.561640 -0.948332 -3.517078 23 1 0 3.371380 0.330539 -0.515570 24 1 0 3.353155 0.376087 1.935207 25 1 0 1.205889 0.233730 3.197102 26 1 0 -0.936337 0.041028 1.976483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430000 0.000000 3 C 2.435632 1.368576 0.000000 4 C 2.817789 2.419659 1.424595 0.000000 5 C 2.467107 2.813984 2.431822 1.370392 0.000000 6 C 1.445545 2.478813 2.838561 2.438540 1.432100 7 C 2.462084 3.762865 4.251441 3.745005 2.501663 8 C 2.845202 4.275019 5.104703 4.900967 3.790731 9 C 2.447435 3.758464 4.882964 5.090781 4.282592 10 C 1.398843 2.467892 3.715722 4.216573 3.746490 11 H 2.148667 2.686376 4.049608 4.844845 4.613689 12 C 3.759630 4.938557 6.165906 6.489590 5.711715 13 C 4.883553 6.166046 7.318948 7.467338 6.520624 14 C 5.089536 6.488574 7.466534 7.340802 6.211983 15 C 4.275523 5.705490 6.515225 6.207938 4.997343 16 H 4.926093 6.335869 6.974738 6.453324 5.143688 17 H 6.152726 7.560527 8.506347 8.307575 7.123328 18 H 5.851955 7.070760 8.277434 8.501732 7.590195 19 H 4.087050 5.038097 6.358811 6.901240 6.303365 20 C 3.836619 4.996438 5.188767 4.317088 2.948717 21 O 4.517434 5.519356 5.484867 4.415556 3.105717 22 H 4.488162 5.671821 5.905918 5.060513 3.735927 23 H 3.449705 3.897713 3.415116 2.130681 1.083964 24 H 3.904248 3.395272 2.174590 1.086557 2.129328 25 H 3.423662 2.134276 1.086440 2.177130 3.406041 26 H 2.168129 1.087361 2.139343 3.414146 3.901312 6 7 8 9 10 6 C 0.000000 7 C 1.413505 0.000000 8 C 2.462760 1.412688 0.000000 9 C 2.851672 2.464034 1.443261 0.000000 10 C 2.456384 2.815944 2.451691 1.399507 0.000000 11 H 3.440905 3.904141 3.436993 2.149383 1.088201 12 C 4.280610 3.762613 2.476128 1.429165 2.470884 13 C 5.108901 4.250050 2.837781 2.436159 3.718942 14 C 4.902986 3.742920 2.440400 2.819098 4.218485 15 C 3.787402 2.495978 1.431351 2.464328 3.742494 16 H 4.146490 2.739153 2.180762 3.451415 4.625121 17 H 5.872349 4.624195 3.424536 3.905525 5.304958 18 H 6.171270 5.336345 3.923986 3.423909 4.603043 19 H 4.902555 4.627940 3.453494 2.167846 2.691369 20 C 2.520816 1.497265 2.499796 3.824293 4.307475 21 O 3.117882 2.413751 3.501842 4.786973 5.160010 22 H 3.280692 2.205299 2.841087 4.184311 4.815720 23 H 2.175398 2.739907 4.146011 4.928076 4.624447 24 H 3.422561 4.627434 5.871739 6.154505 5.303062 25 H 3.924837 5.337842 6.166769 5.850696 4.599304 26 H 3.455972 4.626589 4.894347 4.082577 2.685924 11 12 13 14 15 11 H 0.000000 12 C 2.691922 0.000000 13 C 4.055827 1.369535 0.000000 14 C 4.849071 2.420036 1.423832 0.000000 15 C 4.611301 2.810642 2.429654 1.371285 0.000000 16 H 5.568833 3.896224 3.411679 2.127456 1.086066 17 H 5.917016 3.396148 2.174586 1.086511 2.131363 18 H 4.756874 2.135174 1.086351 2.176051 3.404386 19 H 2.453321 1.087369 2.139404 3.413819 3.897952 20 C 5.394964 4.973991 5.154750 4.275093 2.905227 21 O 6.238183 5.954638 6.122657 5.190880 3.837873 22 H 5.875043 5.181116 5.189935 4.194869 2.911622 23 H 5.567145 6.336347 6.974090 6.451713 5.139318 24 H 5.912344 7.561880 8.507697 8.308491 7.120710 25 H 4.749525 7.070029 8.277042 8.500686 7.584643 26 H 2.444247 5.035205 6.356440 6.897891 6.294908 16 17 18 19 20 16 H 0.000000 17 H 2.446243 0.000000 18 H 4.294898 2.494451 0.000000 19 H 4.983460 4.302835 2.472916 0.000000 20 C 2.547417 4.902794 6.209741 5.936616 0.000000 21 O 3.323073 5.733242 7.164641 6.902812 1.214860 22 H 2.401118 4.690261 6.192464 6.178489 1.113158 23 H 5.054248 7.258351 8.059475 7.043519 2.594215 24 H 7.261569 9.241887 9.552976 7.987459 4.950573 25 H 8.060215 9.551488 9.199744 7.154105 6.245311 26 H 7.040959 7.984076 7.152425 4.897327 5.953499 21 22 23 24 25 21 O 0.000000 22 H 2.016958 0.000000 23 H 2.425063 3.361583 0.000000 24 H 4.848551 5.666392 2.451268 0.000000 25 H 6.484124 6.950938 4.299146 2.494674 0.000000 26 H 6.535093 6.587404 4.985034 4.302756 2.473090 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9626178 0.4453480 0.3066107 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.8066641242 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.003045 -0.001812 0.004342 Rot= 0.999999 0.000223 0.000698 0.000753 Ang= 0.12 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) = -652.840202757 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110061 -0.000261205 -0.000132505 2 6 -0.000042002 -0.000025639 0.000032365 3 6 0.000027308 0.000093672 -0.000022016 4 6 -0.000349054 -0.000079010 0.000069135 5 6 0.000327302 -0.000035891 0.000152600 6 6 0.000485826 0.004405071 0.000295847 7 6 0.001189277 -0.004806613 -0.001600252 8 6 -0.000666737 -0.000752616 0.000689685 9 6 -0.000136088 -0.000188423 0.000025629 10 6 0.000185331 0.000213153 -0.000170172 11 1 -0.000006460 0.000013093 0.000002308 12 6 -0.000050557 -0.000004096 0.000055756 13 6 0.000007839 0.000045182 0.000023987 14 6 -0.000018757 -0.000015610 0.000057125 15 6 -0.000048893 0.000031426 0.000132081 16 1 0.000014314 -0.000048051 -0.000010217 17 1 -0.000002629 0.000001583 0.000000470 18 1 0.000005682 -0.000001543 0.000000451 19 1 -0.000022885 -0.000033034 -0.000021337 20 6 -0.000127569 0.000843337 0.001294971 21 8 0.001183145 -0.001033504 0.001694537 22 1 -0.001495024 0.001706411 -0.002823006 23 1 -0.000325981 -0.000006732 0.000243369 24 1 -0.000001679 -0.000014297 -0.000006876 25 1 -0.000024253 0.000002101 0.000011152 26 1 0.000002604 -0.000048762 0.000004911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004806613 RMS 0.000946654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003963077 RMS 0.000552440 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01041 0.01350 0.01588 0.01673 0.01706 Eigenvalues --- 0.01826 0.01897 0.02012 0.02064 0.02077 Eigenvalues --- 0.02151 0.02159 0.02183 0.02207 0.02229 Eigenvalues --- 0.02406 0.02503 0.02547 0.02603 0.02644 Eigenvalues --- 0.02791 0.04606 0.12648 0.13083 0.13842 Eigenvalues --- 0.14267 0.15019 0.15255 0.15495 0.15830 Eigenvalues --- 0.15961 0.16009 0.19277 0.19709 0.20581 Eigenvalues --- 0.21186 0.21699 0.22166 0.22807 0.23648 Eigenvalues --- 0.24082 0.24687 0.24876 0.28855 0.31066 Eigenvalues --- 0.32557 0.33333 0.34630 0.35018 0.35138 Eigenvalues --- 0.35147 0.35189 0.35217 0.35282 0.35347 Eigenvalues --- 0.35959 0.36175 0.37753 0.38172 0.39208 Eigenvalues --- 0.40597 0.41711 0.43382 0.45427 0.46870 Eigenvalues --- 0.47598 0.49160 0.49530 0.49854 0.50466 Eigenvalues --- 0.867101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.13570072D-04 EMin= 1.04126780D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01787365 RMS(Int)= 0.00080104 Iteration 2 RMS(Cart)= 0.00080786 RMS(Int)= 0.00016813 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00016813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016813 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70231 -0.00004 0.00000 0.00005 0.00005 2.70236 R2 2.73169 0.00039 0.00000 0.00027 0.00027 2.73196 R3 2.64343 -0.00028 0.00000 -0.00104 -0.00106 2.64237 R4 2.58623 -0.00026 0.00000 -0.00052 -0.00052 2.58571 R5 2.05481 0.00000 0.00000 -0.00005 -0.00005 2.05476 R6 2.69210 -0.00021 0.00000 -0.00073 -0.00073 2.69137 R7 2.05307 0.00001 0.00000 0.00003 0.00003 2.05311 R8 2.58967 0.00012 0.00000 0.00055 0.00055 2.59022 R9 2.05330 -0.00001 0.00000 0.00004 0.00004 2.05333 R10 2.70628 0.00020 0.00000 0.00009 0.00009 2.70637 R11 2.04840 -0.00040 0.00000 -0.00121 -0.00121 2.04718 R12 2.67114 0.00118 0.00000 0.00461 0.00463 2.67576 R13 2.66959 0.00059 0.00000 0.00422 0.00424 2.67383 R14 2.82942 -0.00055 0.00000 -0.00618 -0.00618 2.82324 R15 2.72737 -0.00007 0.00000 -0.00065 -0.00065 2.72672 R16 2.70486 -0.00009 0.00000 0.00029 0.00029 2.70516 R17 2.64468 -0.00053 0.00000 -0.00097 -0.00099 2.64370 R18 2.70073 0.00000 0.00000 0.00001 0.00001 2.70074 R19 2.05640 0.00001 0.00000 0.00004 0.00004 2.05644 R20 2.58805 -0.00012 0.00000 -0.00030 -0.00030 2.58775 R21 2.05483 0.00001 0.00000 -0.00002 -0.00002 2.05481 R22 2.69065 -0.00007 0.00000 -0.00059 -0.00060 2.69006 R23 2.05291 -0.00001 0.00000 -0.00007 -0.00007 2.05283 R24 2.59135 0.00001 0.00000 0.00028 0.00028 2.59164 R25 2.05321 -0.00000 0.00000 0.00008 0.00008 2.05329 R26 2.05237 0.00001 0.00000 -0.00066 -0.00066 2.05170 R27 2.29575 0.00021 0.00000 0.00163 0.00163 2.29738 R28 2.10356 -0.00005 0.00000 -0.00110 -0.00110 2.10246 A1 2.07851 0.00026 0.00000 0.00216 0.00216 2.08068 A2 2.12013 -0.00063 0.00000 -0.00275 -0.00275 2.11738 A3 2.08453 0.00037 0.00000 0.00059 0.00058 2.08512 A4 2.11140 0.00004 0.00000 -0.00017 -0.00017 2.11123 A5 2.06443 -0.00002 0.00000 -0.00020 -0.00020 2.06422 A6 2.10736 -0.00002 0.00000 0.00037 0.00037 2.10774 A7 2.09517 -0.00010 0.00000 -0.00138 -0.00138 2.09379 A8 2.10019 0.00003 0.00000 0.00067 0.00067 2.10086 A9 2.08782 0.00008 0.00000 0.00071 0.00071 2.08853 A10 2.11046 0.00022 0.00000 0.00148 0.00148 2.11194 A11 2.08356 -0.00011 0.00000 -0.00054 -0.00054 2.08302 A12 2.08915 -0.00012 0.00000 -0.00094 -0.00094 2.08821 A13 2.11067 0.00005 0.00000 0.00041 0.00042 2.11109 A14 2.09494 -0.00008 0.00000 0.00028 0.00028 2.09522 A15 2.07742 0.00003 0.00000 -0.00071 -0.00071 2.07670 A16 2.06013 -0.00047 0.00000 -0.00249 -0.00250 2.05763 A17 2.07500 -0.00034 0.00000 0.00129 0.00133 2.07633 A18 2.14805 0.00081 0.00000 0.00119 0.00117 2.14922 A19 2.11612 -0.00061 0.00000 -0.00476 -0.00486 2.11126 A20 2.09394 0.00060 0.00000 0.00213 0.00193 2.09587 A21 2.06632 0.00012 0.00000 -0.00095 -0.00114 2.06518 A22 2.08139 0.00051 0.00000 0.00247 0.00250 2.08389 A23 2.14171 -0.00027 0.00000 -0.00010 -0.00013 2.14158 A24 2.05989 -0.00023 0.00000 -0.00249 -0.00250 2.05739 A25 2.07997 -0.00011 0.00000 -0.00019 -0.00019 2.07978 A26 2.07852 0.00022 0.00000 0.00219 0.00220 2.08072 A27 2.12469 -0.00011 0.00000 -0.00201 -0.00201 2.12268 A28 2.12922 0.00019 0.00000 0.00053 0.00051 2.12973 A29 2.07689 -0.00009 0.00000 -0.00027 -0.00026 2.07662 A30 2.07708 -0.00009 0.00000 -0.00026 -0.00026 2.07683 A31 2.11202 -0.00007 0.00000 -0.00027 -0.00027 2.11174 A32 2.06515 0.00007 0.00000 -0.00035 -0.00035 2.06480 A33 2.10601 -0.00000 0.00000 0.00063 0.00063 2.10664 A34 2.09548 -0.00006 0.00000 -0.00114 -0.00114 2.09434 A35 2.10038 0.00003 0.00000 0.00094 0.00094 2.10132 A36 2.08730 0.00003 0.00000 0.00019 0.00019 2.08749 A37 2.10716 0.00005 0.00000 0.00085 0.00085 2.10802 A38 2.08472 -0.00003 0.00000 -0.00038 -0.00038 2.08435 A39 2.09124 -0.00002 0.00000 -0.00048 -0.00048 2.09076 A40 2.11320 0.00010 0.00000 0.00083 0.00084 2.11404 A41 2.08435 -0.00004 0.00000 0.00114 0.00113 2.08548 A42 2.08543 -0.00005 0.00000 -0.00200 -0.00200 2.08342 A43 2.18902 0.00006 0.00000 0.00502 0.00388 2.19290 A44 1.99843 0.00012 0.00000 -0.00056 -0.00169 1.99674 A45 2.09473 -0.00013 0.00000 -0.00076 -0.00190 2.09283 D1 0.00196 0.00003 0.00000 -0.00071 -0.00072 0.00124 D2 -3.13967 0.00000 0.00000 0.00049 0.00049 -3.13918 D3 3.13913 0.00013 0.00000 -0.00219 -0.00220 3.13693 D4 -0.00250 0.00010 0.00000 -0.00099 -0.00099 -0.00349 D5 -0.00817 -0.00001 0.00000 0.00205 0.00206 -0.00611 D6 3.12980 -0.00015 0.00000 0.00157 0.00158 3.13138 D7 3.13776 -0.00011 0.00000 0.00351 0.00352 3.14128 D8 -0.00746 -0.00025 0.00000 0.00303 0.00304 -0.00441 D9 -3.13622 -0.00016 0.00000 0.00509 0.00510 -3.13112 D10 0.00475 -0.00003 0.00000 0.00176 0.00177 0.00652 D11 0.00094 -0.00006 0.00000 0.00361 0.00361 0.00455 D12 -3.14128 0.00006 0.00000 0.00029 0.00028 -3.14100 D13 0.00373 -0.00002 0.00000 -0.00129 -0.00129 0.00244 D14 3.14126 -0.00001 0.00000 0.00031 0.00032 3.14157 D15 -3.13782 0.00000 0.00000 -0.00252 -0.00253 -3.14035 D16 -0.00030 0.00001 0.00000 -0.00092 -0.00092 -0.00122 D17 -0.00305 0.00001 0.00000 0.00197 0.00197 -0.00108 D18 3.13145 0.00002 0.00000 0.00157 0.00157 3.13302 D19 -3.14060 -0.00000 0.00000 0.00037 0.00037 -3.14023 D20 -0.00610 0.00001 0.00000 -0.00003 -0.00003 -0.00613 D21 -0.00349 0.00000 0.00000 -0.00057 -0.00057 -0.00406 D22 3.11848 0.00003 0.00000 -0.00122 -0.00122 3.11726 D23 -3.13798 -0.00001 0.00000 -0.00017 -0.00017 -3.13814 D24 -0.01600 0.00002 0.00000 -0.00082 -0.00082 -0.01682 D25 0.00899 -0.00000 0.00000 -0.00143 -0.00143 0.00756 D26 -3.12882 0.00015 0.00000 -0.00093 -0.00093 -3.12975 D27 -3.11318 -0.00003 0.00000 -0.00080 -0.00080 -3.11398 D28 0.03220 0.00012 0.00000 -0.00030 -0.00030 0.03190 D29 0.00042 0.00054 0.00000 -0.01066 -0.01063 -0.01021 D30 -3.01402 -0.00054 0.00000 0.02275 0.02275 -2.99127 D31 3.13820 0.00039 0.00000 -0.01117 -0.01115 3.12705 D32 0.12376 -0.00069 0.00000 0.02223 0.02224 0.14600 D33 0.01279 -0.00052 0.00000 0.01158 0.01156 0.02434 D34 3.13282 -0.00043 0.00000 0.00517 0.00514 3.13795 D35 3.02918 0.00058 0.00000 -0.02108 -0.02103 3.00815 D36 -0.13397 0.00067 0.00000 -0.02749 -0.02745 -0.16142 D37 -1.04720 0.00265 0.00000 0.00000 -0.00000 -1.04720 D38 2.04598 0.00396 0.00000 0.08929 0.08924 2.13522 D39 2.21795 0.00165 0.00000 0.03274 0.03279 2.25074 D40 -0.97206 0.00297 0.00000 0.12203 0.12203 -0.85002 D41 -0.01907 0.00019 0.00000 -0.00483 -0.00484 -0.02390 D42 3.12712 0.00011 0.00000 -0.00455 -0.00456 3.12256 D43 -3.14011 0.00011 0.00000 0.00125 0.00125 -3.13886 D44 0.00608 0.00003 0.00000 0.00153 0.00153 0.00760 D45 -3.13485 -0.00011 0.00000 0.00419 0.00419 -3.13066 D46 -0.01533 -0.00006 0.00000 0.00258 0.00258 -0.01275 D47 -0.01457 -0.00001 0.00000 -0.00208 -0.00208 -0.01664 D48 3.10495 0.00004 0.00000 -0.00369 -0.00369 3.10126 D49 0.01235 0.00009 0.00000 -0.00272 -0.00273 0.00961 D50 -3.12862 -0.00004 0.00000 0.00060 0.00060 -3.12802 D51 -3.13396 0.00017 0.00000 -0.00300 -0.00301 -3.13697 D52 0.00826 0.00005 0.00000 0.00032 0.00032 0.00858 D53 0.00516 -0.00003 0.00000 0.00009 0.00009 0.00525 D54 -3.13413 -0.00000 0.00000 -0.00023 -0.00023 -3.13436 D55 -3.13172 -0.00011 0.00000 0.00038 0.00038 -3.13135 D56 0.01218 -0.00009 0.00000 0.00005 0.00005 0.01223 D57 -0.00828 0.00001 0.00000 -0.00123 -0.00123 -0.00951 D58 3.14155 0.00001 0.00000 -0.00035 -0.00035 3.14120 D59 3.13095 -0.00002 0.00000 -0.00090 -0.00090 3.13005 D60 -0.00241 -0.00002 0.00000 -0.00002 -0.00002 -0.00243 D61 -0.00023 0.00001 0.00000 0.00070 0.00070 0.00047 D62 -3.13051 -0.00001 0.00000 0.00140 0.00140 -3.12911 D63 3.13319 0.00001 0.00000 -0.00017 -0.00017 3.13302 D64 0.00291 -0.00001 0.00000 0.00053 0.00053 0.00344 D65 0.01187 -0.00001 0.00000 0.00101 0.00101 0.01289 D66 -3.10763 -0.00006 0.00000 0.00258 0.00258 -3.10505 D67 -3.14108 0.00001 0.00000 0.00031 0.00032 -3.14076 D68 0.02261 -0.00004 0.00000 0.00189 0.00188 0.02449 Item Value Threshold Converged? Maximum Force 0.003623 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.128437 0.001800 NO RMS Displacement 0.017704 0.001200 NO Predicted change in Energy=-3.667978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024722 0.063440 0.008557 2 6 0 0.003818 0.099357 1.437848 3 6 0 1.187639 0.204315 2.115932 4 6 0 2.414647 0.282531 1.397111 5 6 0 2.433316 0.253218 0.026868 6 6 0 1.219320 0.138011 -0.724122 7 6 0 1.185884 0.089389 -2.138845 8 6 0 -0.039415 -0.042540 -2.834018 9 6 0 -1.273952 -0.098107 -2.089138 10 6 0 -1.229765 -0.049226 -0.691707 11 1 0 -2.161552 -0.104209 -0.132265 12 6 0 -2.511049 -0.207743 -2.796318 13 6 0 -2.538564 -0.266551 -4.164155 14 6 0 -1.323661 -0.206909 -4.903648 15 6 0 -0.116808 -0.091133 -4.262605 16 1 0 0.792895 -0.013169 -4.850089 17 1 0 -1.357155 -0.242588 -5.989098 18 1 0 -3.484429 -0.350204 -4.691809 19 1 0 -3.432825 -0.241555 -2.220531 20 6 0 2.457278 -0.029575 -2.914364 21 8 0 3.378234 0.763695 -2.891035 22 1 0 2.505418 -0.915969 -3.585044 23 1 0 3.373570 0.336475 -0.504710 24 1 0 3.348237 0.373741 1.945509 25 1 0 1.198095 0.230783 3.202017 26 1 0 -0.940569 0.039943 1.973475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430027 0.000000 3 C 2.435302 1.368301 0.000000 4 C 2.815422 2.418121 1.424209 0.000000 5 C 2.465421 2.813716 2.432754 1.370683 0.000000 6 C 1.445690 2.480535 2.841005 2.439123 1.432147 7 C 2.465274 3.766977 4.256330 3.748353 2.504644 8 C 2.844588 4.274441 5.105743 4.902096 3.792960 9 C 2.446834 3.756504 4.881957 5.089654 4.283077 10 C 1.398282 2.465524 3.713619 4.213664 3.745129 11 H 2.148018 2.682447 4.045573 4.840471 4.611496 12 C 3.758017 4.934271 6.162815 6.487503 5.712234 13 C 4.882604 6.162794 7.317500 7.467494 6.523376 14 C 5.088230 6.486183 7.466609 7.342620 6.215833 15 C 4.274950 5.704910 6.517255 6.211302 5.002129 16 H 4.927555 6.338253 6.980585 6.461038 5.152344 17 H 6.151495 7.558353 8.506892 8.310133 7.127786 18 H 5.850993 7.067013 8.275328 8.501435 7.592743 19 H 4.083752 5.030952 6.352355 6.896009 6.301367 20 C 3.835680 4.997784 5.193320 4.322967 2.954893 21 O 4.525273 5.528766 5.493754 4.421336 3.109279 22 H 4.502756 5.702485 5.957576 5.125086 3.797118 23 H 3.447663 3.896792 3.415191 2.130578 1.083322 24 H 3.901912 3.393839 2.173921 1.086577 2.129034 25 H 3.423664 2.134447 1.086458 2.177238 3.407029 26 H 2.168001 1.087333 2.139294 3.412993 3.901007 6 7 8 9 10 6 C 0.000000 7 C 1.415953 0.000000 8 C 2.463468 1.414930 0.000000 9 C 2.852267 2.467472 1.442919 0.000000 10 C 2.456446 2.819359 2.450811 1.398984 0.000000 11 H 3.440823 3.907579 3.436093 2.148773 1.088221 12 C 4.281261 3.766679 2.477436 1.429172 2.469049 13 C 5.110694 4.254420 2.839928 2.435839 3.717268 14 C 4.904504 3.745630 2.441244 2.817051 4.215938 15 C 3.789275 2.497989 1.431506 2.462313 3.740554 16 H 4.150698 2.741496 2.181317 3.449916 4.624348 17 H 5.873930 4.626197 3.425052 3.903522 5.302449 18 H 6.173018 5.340664 3.926088 3.423983 4.601621 19 H 4.901609 4.631271 3.454158 2.167620 2.688451 20 C 2.521465 1.493996 2.498019 3.822012 4.305216 21 O 3.122163 2.413893 3.511922 4.798810 5.170256 22 H 3.309048 2.200774 2.793402 4.146115 4.803565 23 H 2.174471 2.741792 4.149434 4.929375 4.623249 24 H 3.422687 4.630181 5.873104 6.153507 5.300181 25 H 3.927293 5.342748 6.167647 5.849403 4.597173 26 H 3.457132 4.629840 4.891919 4.078606 2.682309 11 12 13 14 15 11 H 0.000000 12 C 2.688874 0.000000 13 C 4.052731 1.369377 0.000000 14 C 4.845483 2.418829 1.423516 0.000000 15 C 4.608780 2.809980 2.430096 1.371435 0.000000 16 H 5.567307 3.895110 3.410767 2.126079 1.085714 17 H 5.913433 3.395074 2.174102 1.086552 2.131238 18 H 4.753941 2.135568 1.086313 2.175851 3.404733 19 H 2.448643 1.087357 2.139626 3.413047 3.897264 20 C 5.392517 4.972922 5.155248 4.276002 2.906452 21 O 6.249264 5.969617 6.139279 5.205814 3.850618 22 H 5.861847 5.127243 5.118483 4.111366 2.831168 23 H 5.565115 6.338485 6.979149 6.458321 5.146588 24 H 5.907906 7.560045 8.508372 8.311121 7.124838 25 H 4.745197 7.066123 8.274688 8.500156 7.586382 26 H 2.438385 5.027791 6.349648 6.892207 6.291617 16 17 18 19 20 16 H 0.000000 17 H 2.443909 0.000000 18 H 4.293501 2.493960 0.000000 19 H 4.982313 4.302383 2.474203 0.000000 20 C 2.552933 4.904004 6.210153 5.934615 0.000000 21 O 3.335474 5.747565 7.181901 6.917416 1.215723 22 H 2.312600 4.599172 6.117458 6.130209 1.112575 23 H 5.066009 7.265919 8.064458 7.043095 2.603847 24 H 7.270462 9.245461 9.553188 7.982311 4.957301 25 H 8.065985 9.551439 9.196525 7.146507 6.250076 26 H 7.040507 7.978466 7.144890 4.886745 5.953248 21 22 23 24 25 21 O 0.000000 22 H 2.016117 0.000000 23 H 2.424270 3.436679 0.000000 24 H 4.852331 5.741142 2.450633 0.000000 25 H 6.493249 7.006307 4.299266 2.494466 0.000000 26 H 6.545176 6.609518 4.984087 4.301867 2.473787 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9605696 0.4454255 0.3062437 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6365133795 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002547 0.005152 0.003025 Rot= 0.999998 0.001035 0.000505 0.001371 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.840557141 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035455 0.000035659 -0.000000778 2 6 -0.000079426 -0.000007180 -0.000037162 3 6 0.000048564 -0.000033646 -0.000009537 4 6 0.000001353 0.000023484 -0.000022757 5 6 -0.000047916 -0.000008585 -0.000035642 6 6 0.000245989 0.004838713 -0.000120675 7 6 0.000735807 -0.008654979 0.002551139 8 6 0.000171367 0.000011190 -0.000063971 9 6 -0.000140169 0.000074120 0.000031029 10 6 -0.000011296 -0.000005347 -0.000010673 11 1 -0.000011153 -0.000014303 0.000008515 12 6 0.000062374 -0.000044749 0.000041215 13 6 0.000016237 0.000052310 -0.000057901 14 6 -0.000100123 -0.000059414 0.000000967 15 6 0.000026529 0.000030100 0.000065273 16 1 -0.000050389 0.000011672 -0.000023487 17 1 0.000025194 0.000011052 0.000015426 18 1 -0.000029873 -0.000000518 0.000031765 19 1 -0.000019554 -0.000013208 -0.000030272 20 6 -0.003505825 0.006723948 -0.006866870 21 8 0.002502687 -0.003033213 0.004640629 22 1 0.000074749 0.000014587 0.000002407 23 1 0.000052167 0.000036179 -0.000075188 24 1 0.000021634 -0.000000979 -0.000018821 25 1 -0.000004360 0.000005817 -0.000018151 26 1 -0.000020022 0.000007290 0.000003521 ------------------------------------------------------------------- Cartesian Forces: Max 0.008654979 RMS 0.001780374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006522048 RMS 0.000727023 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.54D-04 DEPred=-3.67D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.6864D+00 4.9257D-01 Trust test= 9.66D-01 RLast= 1.64D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01063 0.01355 0.01596 0.01683 0.01710 Eigenvalues --- 0.01826 0.01898 0.02016 0.02065 0.02079 Eigenvalues --- 0.02151 0.02159 0.02184 0.02207 0.02230 Eigenvalues --- 0.02407 0.02504 0.02551 0.02604 0.02643 Eigenvalues --- 0.02791 0.04600 0.12642 0.13083 0.13840 Eigenvalues --- 0.14263 0.15023 0.15253 0.15495 0.15828 Eigenvalues --- 0.15961 0.16009 0.19251 0.19743 0.20593 Eigenvalues --- 0.21194 0.21697 0.22165 0.22805 0.23650 Eigenvalues --- 0.24087 0.24685 0.24887 0.28852 0.31071 Eigenvalues --- 0.32552 0.33324 0.34643 0.35019 0.35138 Eigenvalues --- 0.35147 0.35189 0.35217 0.35282 0.35350 Eigenvalues --- 0.35960 0.36186 0.37753 0.38170 0.39207 Eigenvalues --- 0.40598 0.41708 0.43387 0.45426 0.46913 Eigenvalues --- 0.47643 0.49168 0.49525 0.49854 0.50469 Eigenvalues --- 0.867101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.73222820D-06 EMin= 1.06280054D-02 Quartic linear search produced a step of -0.01177. Iteration 1 RMS(Cart)= 0.00115611 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000197 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70236 -0.00005 -0.00000 -0.00012 -0.00012 2.70224 R2 2.73196 -0.00007 -0.00000 -0.00021 -0.00021 2.73174 R3 2.64237 0.00004 0.00001 -0.00001 0.00000 2.64238 R4 2.58571 0.00009 0.00001 0.00018 0.00018 2.58590 R5 2.05476 0.00002 0.00000 0.00005 0.00005 2.05481 R6 2.69137 0.00005 0.00001 0.00002 0.00003 2.69139 R7 2.05311 -0.00002 -0.00000 -0.00004 -0.00004 2.05307 R8 2.59022 -0.00006 -0.00001 -0.00007 -0.00007 2.59014 R9 2.05333 0.00001 -0.00000 0.00002 0.00002 2.05336 R10 2.70637 -0.00012 -0.00000 -0.00021 -0.00021 2.70616 R11 2.04718 0.00008 0.00001 0.00018 0.00020 2.04738 R12 2.67576 -0.00021 -0.00005 -0.00012 -0.00018 2.67559 R13 2.67383 -0.00000 -0.00005 -0.00006 -0.00011 2.67372 R14 2.82324 0.00007 0.00007 0.00024 0.00031 2.82356 R15 2.72672 0.00016 0.00001 0.00051 0.00052 2.72724 R16 2.70516 -0.00001 -0.00000 -0.00005 -0.00005 2.70510 R17 2.64370 0.00005 0.00001 -0.00005 -0.00003 2.64366 R18 2.70074 -0.00003 -0.00000 -0.00010 -0.00010 2.70064 R19 2.05644 0.00001 -0.00000 0.00003 0.00003 2.05647 R20 2.58775 -0.00002 0.00000 -0.00001 -0.00001 2.58774 R21 2.05481 0.00000 0.00000 0.00001 0.00001 2.05481 R22 2.69006 -0.00003 0.00001 -0.00015 -0.00014 2.68991 R23 2.05283 0.00001 0.00000 0.00002 0.00002 2.05286 R24 2.59164 0.00007 -0.00000 0.00014 0.00014 2.59178 R25 2.05329 -0.00002 -0.00000 -0.00003 -0.00003 2.05325 R26 2.05170 -0.00003 0.00001 -0.00005 -0.00004 2.05166 R27 2.29738 0.00001 -0.00002 0.00003 0.00001 2.29739 R28 2.10246 -0.00001 0.00001 -0.00010 -0.00009 2.10237 A1 2.08068 -0.00005 -0.00003 -0.00011 -0.00014 2.08054 A2 2.11738 0.00007 0.00003 0.00021 0.00024 2.11762 A3 2.08512 -0.00002 -0.00001 -0.00010 -0.00010 2.08501 A4 2.11123 -0.00006 0.00000 -0.00018 -0.00018 2.11105 A5 2.06422 0.00002 0.00000 0.00010 0.00011 2.06433 A6 2.10774 0.00004 -0.00000 0.00008 0.00007 2.10781 A7 2.09379 0.00004 0.00002 0.00021 0.00023 2.09401 A8 2.10086 -0.00002 -0.00001 -0.00018 -0.00018 2.10068 A9 2.08853 -0.00002 -0.00001 -0.00004 -0.00004 2.08849 A10 2.11194 -0.00003 -0.00002 -0.00014 -0.00016 2.11178 A11 2.08302 0.00004 0.00001 0.00023 0.00023 2.08325 A12 2.08821 -0.00001 0.00001 -0.00008 -0.00007 2.08814 A13 2.11109 -0.00006 -0.00000 -0.00014 -0.00014 2.11095 A14 2.09522 0.00007 -0.00000 0.00031 0.00030 2.09552 A15 2.07670 -0.00001 0.00001 -0.00018 -0.00017 2.07653 A16 2.05763 0.00015 0.00003 0.00036 0.00039 2.05802 A17 2.07633 -0.00001 -0.00002 0.00042 0.00041 2.07673 A18 2.14922 -0.00014 -0.00001 -0.00078 -0.00079 2.14843 A19 2.11126 0.00019 0.00006 -0.00022 -0.00016 2.11110 A20 2.09587 -0.00019 -0.00002 -0.00061 -0.00063 2.09524 A21 2.06518 0.00023 0.00001 0.00089 0.00090 2.06608 A22 2.08389 -0.00016 -0.00003 -0.00011 -0.00014 2.08375 A23 2.14158 0.00023 0.00000 0.00048 0.00049 2.14207 A24 2.05739 -0.00006 0.00003 -0.00038 -0.00035 2.05704 A25 2.07978 0.00000 0.00000 0.00012 0.00012 2.07990 A26 2.08072 0.00002 -0.00003 0.00010 0.00008 2.08079 A27 2.12268 -0.00002 0.00002 -0.00022 -0.00020 2.12248 A28 2.12973 0.00001 -0.00001 -0.00011 -0.00012 2.12961 A29 2.07662 -0.00000 0.00000 0.00010 0.00010 2.07672 A30 2.07683 -0.00000 0.00000 0.00002 0.00002 2.07685 A31 2.11174 0.00002 0.00000 0.00016 0.00017 2.11191 A32 2.06480 0.00003 0.00000 0.00017 0.00017 2.06497 A33 2.10664 -0.00005 -0.00001 -0.00033 -0.00034 2.10630 A34 2.09434 -0.00002 0.00001 -0.00019 -0.00017 2.09416 A35 2.10132 -0.00004 -0.00001 -0.00022 -0.00023 2.10109 A36 2.08749 0.00005 -0.00000 0.00042 0.00041 2.08790 A37 2.10802 0.00003 -0.00001 0.00013 0.00012 2.10813 A38 2.08435 0.00001 0.00000 0.00021 0.00022 2.08456 A39 2.09076 -0.00004 0.00001 -0.00034 -0.00034 2.09043 A40 2.11404 0.00001 -0.00001 0.00018 0.00017 2.11421 A41 2.08548 0.00004 -0.00001 0.00016 0.00015 2.08563 A42 2.08342 -0.00005 0.00002 -0.00034 -0.00032 2.08310 A43 2.19290 -0.00006 -0.00005 -0.00071 -0.00074 2.19216 A44 1.99674 0.00020 0.00002 0.00085 0.00088 1.99762 A45 2.09283 0.00005 0.00002 -0.00016 -0.00012 2.09271 D1 0.00124 0.00005 0.00001 0.00035 0.00036 0.00160 D2 -3.13918 -0.00001 -0.00001 0.00016 0.00015 -3.13903 D3 3.13693 0.00016 0.00003 0.00019 0.00022 3.13714 D4 -0.00349 0.00010 0.00001 -0.00000 0.00001 -0.00349 D5 -0.00611 -0.00009 -0.00002 -0.00103 -0.00105 -0.00717 D6 3.13138 -0.00017 -0.00002 -0.00054 -0.00056 3.13082 D7 3.14128 -0.00020 -0.00004 -0.00087 -0.00091 3.14036 D8 -0.00441 -0.00028 -0.00004 -0.00038 -0.00042 -0.00483 D9 -3.13112 -0.00033 -0.00006 -0.00036 -0.00042 -3.13154 D10 0.00652 -0.00006 -0.00002 -0.00035 -0.00037 0.00614 D11 0.00455 -0.00022 -0.00004 -0.00052 -0.00056 0.00399 D12 -3.14100 0.00005 -0.00000 -0.00051 -0.00051 -3.14152 D13 0.00244 0.00002 0.00002 0.00057 0.00058 0.00303 D14 3.14157 -0.00003 -0.00000 -0.00016 -0.00016 3.14141 D15 -3.14035 0.00008 0.00003 0.00077 0.00080 -3.13955 D16 -0.00122 0.00003 0.00001 0.00004 0.00005 -0.00117 D17 -0.00108 -0.00005 -0.00002 -0.00081 -0.00083 -0.00191 D18 3.13302 -0.00002 -0.00002 -0.00076 -0.00078 3.13224 D19 -3.14023 -0.00000 -0.00000 -0.00008 -0.00009 -3.14032 D20 -0.00613 0.00002 0.00000 -0.00004 -0.00004 -0.00617 D21 -0.00406 0.00001 0.00001 0.00009 0.00010 -0.00397 D22 3.11726 0.00005 0.00001 -0.00065 -0.00063 3.11663 D23 -3.13814 -0.00002 0.00000 0.00005 0.00005 -3.13809 D24 -0.01682 0.00002 0.00001 -0.00069 -0.00068 -0.01750 D25 0.00756 0.00006 0.00002 0.00082 0.00083 0.00839 D26 -3.12975 0.00015 0.00001 0.00030 0.00031 -3.12944 D27 -3.11398 0.00002 0.00001 0.00154 0.00155 -3.11243 D28 0.03190 0.00011 0.00000 0.00103 0.00103 0.03293 D29 -0.01021 0.00078 0.00013 0.00098 0.00111 -0.00911 D30 -2.99127 -0.00096 -0.00027 0.00046 0.00019 -2.99108 D31 3.12705 0.00069 0.00013 0.00150 0.00163 3.12869 D32 0.14600 -0.00104 -0.00026 0.00098 0.00072 0.14672 D33 0.02434 -0.00078 -0.00014 -0.00069 -0.00083 0.02351 D34 3.13795 -0.00068 -0.00006 -0.00093 -0.00099 3.13697 D35 3.00815 0.00089 0.00025 -0.00031 -0.00007 3.00809 D36 -0.16142 0.00099 0.00032 -0.00055 -0.00022 -0.16165 D37 -1.04720 0.00652 0.00000 0.00000 0.00000 -1.04720 D38 2.13522 0.00082 -0.00105 0.00066 -0.00039 2.13483 D39 2.25074 0.00483 -0.00039 -0.00041 -0.00080 2.24994 D40 -0.85002 -0.00087 -0.00144 0.00024 -0.00119 -0.85121 D41 -0.02390 0.00027 0.00006 -0.00021 -0.00015 -0.02406 D42 3.12256 0.00018 0.00005 0.00046 0.00051 3.12307 D43 -3.13886 0.00017 -0.00001 0.00000 -0.00001 -3.13887 D44 0.00760 0.00008 -0.00002 0.00067 0.00065 0.00825 D45 -3.13066 -0.00015 -0.00005 -0.00004 -0.00009 -3.13074 D46 -0.01275 -0.00010 -0.00003 -0.00012 -0.00015 -0.01290 D47 -0.01664 -0.00005 0.00002 -0.00026 -0.00024 -0.01688 D48 3.10126 -0.00001 0.00004 -0.00034 -0.00030 3.10096 D49 0.00961 0.00023 0.00003 0.00081 0.00085 0.01046 D50 -3.12802 -0.00004 -0.00001 0.00081 0.00080 -3.12722 D51 -3.13697 0.00032 0.00004 0.00013 0.00017 -3.13680 D52 0.00858 0.00005 -0.00000 0.00013 0.00012 0.00870 D53 0.00525 -0.00006 -0.00000 -0.00095 -0.00095 0.00430 D54 -3.13436 -0.00001 0.00000 -0.00064 -0.00063 -3.13499 D55 -3.13135 -0.00015 -0.00000 -0.00027 -0.00028 -3.13162 D56 0.01223 -0.00010 -0.00000 0.00004 0.00004 0.01227 D57 -0.00951 0.00001 0.00001 0.00080 0.00081 -0.00870 D58 3.14120 0.00003 0.00000 0.00033 0.00033 3.14153 D59 3.13005 -0.00005 0.00001 0.00048 0.00049 3.13054 D60 -0.00243 -0.00003 0.00000 0.00001 0.00001 -0.00242 D61 0.00047 0.00002 -0.00001 -0.00037 -0.00038 0.00009 D62 -3.12911 0.00001 -0.00002 0.00004 0.00002 -3.12909 D63 3.13302 0.00000 0.00000 0.00009 0.00009 3.13312 D64 0.00344 -0.00001 -0.00001 0.00050 0.00049 0.00393 D65 0.01289 0.00000 -0.00001 0.00011 0.00010 0.01298 D66 -3.10505 -0.00005 -0.00003 0.00019 0.00015 -3.10489 D67 -3.14076 0.00002 -0.00000 -0.00030 -0.00030 -3.14106 D68 0.02449 -0.00003 -0.00002 -0.00022 -0.00024 0.02425 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005274 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-9.418847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025055 0.062943 0.008539 2 6 0 0.003768 0.098856 1.437763 3 6 0 1.187904 0.204164 2.115437 4 6 0 2.414732 0.283465 1.396397 5 6 0 2.432994 0.253883 0.026194 6 6 0 1.218850 0.137435 -0.724156 7 6 0 1.185958 0.088190 -2.138776 8 6 0 -0.039229 -0.042988 -2.834172 9 6 0 -1.274059 -0.098146 -2.089214 10 6 0 -1.230064 -0.049802 -0.691776 11 1 0 -2.161912 -0.105233 -0.132448 12 6 0 -2.511143 -0.207659 -2.796327 13 6 0 -2.538989 -0.265650 -4.164189 14 6 0 -1.324149 -0.206245 -4.903659 15 6 0 -0.117097 -0.091072 -4.262723 16 1 0 0.792332 -0.013158 -4.850597 17 1 0 -1.357476 -0.241221 -5.989119 18 1 0 -3.485121 -0.348909 -4.691451 19 1 0 -3.432981 -0.241767 -2.220651 20 6 0 2.458284 -0.031084 -2.913038 21 8 0 3.378714 0.762768 -2.888573 22 1 0 2.508209 -0.917709 -3.583202 23 1 0 3.372867 0.338540 -0.506050 24 1 0 3.348459 0.375676 1.944418 25 1 0 1.198561 0.230777 3.201495 26 1 0 -0.940470 0.039367 1.973692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429965 0.000000 3 C 2.435207 1.368397 0.000000 4 C 2.815553 2.418375 1.424225 0.000000 5 C 2.465518 2.813841 2.432624 1.370643 0.000000 6 C 1.445577 2.480283 2.840546 2.438894 1.432038 7 C 2.465391 3.766871 4.255794 3.747728 2.503927 8 C 2.844720 4.274505 5.105445 4.901654 3.792323 9 C 2.446739 3.756490 4.881777 5.089429 4.282654 10 C 1.398285 2.465639 3.713693 4.213796 3.745091 11 H 2.148096 2.682794 4.045983 4.840880 4.611647 12 C 3.757810 4.934191 6.162627 6.487248 5.711755 13 C 4.882570 6.162819 7.317387 7.467328 6.523024 14 C 5.088202 6.486145 7.466362 7.342326 6.215408 15 C 4.275029 5.704929 6.516987 6.210964 5.001677 16 H 4.927994 6.338600 6.980641 6.461045 5.152298 17 H 6.151403 7.558254 8.506536 8.309674 7.127186 18 H 5.850776 7.066831 8.275069 8.501179 7.592339 19 H 4.083638 5.031030 6.352409 6.895988 6.301083 20 C 3.835548 4.997099 5.191798 4.321118 2.953122 21 O 4.524230 5.527044 5.491066 4.418139 3.106319 22 H 4.503300 5.702255 5.956198 5.123276 3.795527 23 H 3.447700 3.897010 3.415307 2.130812 1.083426 24 H 3.902054 3.394155 2.174089 1.086589 2.128964 25 H 3.423503 2.134406 1.086436 2.177207 3.406889 26 H 2.168032 1.087357 2.139445 3.413244 3.901157 6 7 8 9 10 6 C 0.000000 7 C 1.415859 0.000000 8 C 2.463226 1.414874 0.000000 9 C 2.851925 2.467562 1.443194 0.000000 10 C 2.456275 2.819577 2.451121 1.398966 0.000000 11 H 3.440720 3.907812 3.436418 2.148783 1.088237 12 C 4.280868 3.766757 2.477682 1.429118 2.468849 13 C 5.110543 4.254730 2.840303 2.435903 3.717193 14 C 4.904407 3.745919 2.441403 2.816966 4.215837 15 C 3.789251 2.498247 1.431480 2.462266 3.740596 16 H 4.151158 2.742114 2.181365 3.449990 4.624632 17 H 5.873727 4.626306 3.425020 3.903420 5.302331 18 H 6.172787 5.340991 3.926479 3.423932 4.601319 19 H 4.901308 4.631434 3.454486 2.167683 2.688336 20 C 2.521071 1.494162 2.498786 3.822769 4.305608 21 O 3.121018 2.413592 3.512056 4.798796 5.169818 22 H 3.309066 2.201487 2.795644 4.148401 4.805028 23 H 2.174352 2.740628 4.148267 4.928593 4.623017 24 H 3.422467 4.629420 5.872532 6.153240 5.300323 25 H 3.926813 5.342189 6.167362 5.849244 4.597229 26 H 3.456973 4.629954 4.892297 4.078896 2.682636 11 12 13 14 15 11 H 0.000000 12 C 2.688625 0.000000 13 C 4.052512 1.369374 0.000000 14 C 4.845256 2.418638 1.423440 0.000000 15 C 4.608757 2.809870 2.430174 1.371510 0.000000 16 H 5.567492 3.894972 3.410661 2.125933 1.085692 17 H 5.913223 3.394996 2.174152 1.086534 2.131086 18 H 4.753395 2.135434 1.086325 2.176048 3.404978 19 H 2.448438 1.087360 2.139424 3.412766 3.897161 20 C 5.392901 4.973933 5.156853 4.277855 2.908235 21 O 6.248854 5.969979 6.140361 5.207348 3.852015 22 H 5.863262 5.130033 5.122200 4.115429 2.835015 23 H 5.565096 6.337609 6.978328 6.457377 5.145581 24 H 5.908369 7.559754 8.508138 8.310719 7.124361 25 H 4.745615 7.065975 8.274601 8.499917 7.586112 26 H 2.438986 5.028032 6.349950 6.892423 6.291886 16 17 18 19 20 16 H 0.000000 17 H 2.443342 0.000000 18 H 4.293560 2.494476 0.000000 19 H 4.982184 4.302217 2.473671 0.000000 20 C 2.555357 4.905757 6.211909 5.935553 0.000000 21 O 3.337809 5.749163 7.183203 6.917687 1.215726 22 H 2.317053 4.603216 6.121417 6.132796 1.112527 23 H 5.065367 7.264731 8.063632 7.042456 2.601283 24 H 7.270296 9.244857 9.552883 7.982291 4.955072 25 H 8.066023 9.551099 9.196277 7.146618 6.248439 26 H 7.041043 7.978657 7.144937 4.887142 5.952866 21 22 23 24 25 21 O 0.000000 22 H 2.016008 0.000000 23 H 2.420003 3.434335 0.000000 24 H 4.848562 5.738766 2.450871 0.000000 25 H 6.490378 7.004735 4.299432 2.494654 0.000000 26 H 6.543720 6.609724 4.984326 4.302194 2.473782 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9607231 0.4454383 0.3062663 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6563335241 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000247 -0.000158 0.000168 Rot= 1.000000 0.000011 0.000030 0.000062 Ang= 0.01 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) = -652.840557951 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004958 -0.000000411 -0.000003260 2 6 0.000003484 -0.000002790 0.000011135 3 6 -0.000012649 0.000005913 -0.000001979 4 6 -0.000004738 -0.000005282 -0.000005191 5 6 0.000028571 0.000009041 0.000015036 6 6 0.000340809 0.004870245 -0.000169779 7 6 0.000706424 -0.008647993 0.002435700 8 6 -0.000006564 0.000004828 -0.000027625 9 6 -0.000025631 -0.000005460 -0.000001430 10 6 0.000004163 0.000001373 -0.000009035 11 1 0.000000346 0.000000540 0.000003860 12 6 0.000014348 0.000001421 0.000016498 13 6 0.000012698 -0.000002242 -0.000019030 14 6 -0.000019975 -0.000002190 -0.000012954 15 6 0.000017753 -0.000000151 0.000045654 16 1 0.000003491 0.000001783 -0.000007900 17 1 0.000002606 0.000000186 0.000002070 18 1 -0.000002431 -0.000000514 0.000005228 19 1 -0.000002844 0.000001514 -0.000002116 20 6 -0.003590941 0.006820598 -0.006851315 21 8 0.002535099 -0.003041719 0.004570305 22 1 0.000002555 -0.000004298 -0.000008551 23 1 -0.000013792 -0.000003350 0.000013202 24 1 -0.000001178 -0.000000075 0.000001119 25 1 0.000001567 -0.000000283 0.000001097 26 1 0.000001872 -0.000000684 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.008647993 RMS 0.001783162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006484776 RMS 0.000721088 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 51 out of 61 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= -8.10D-07 DEPred=-9.42D-07 R= 8.60D-01 Trust test= 8.60D-01 RLast= 5.52D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.01070 0.01356 0.01593 0.01671 0.01716 Eigenvalues --- 0.01826 0.01898 0.02016 0.02064 0.02081 Eigenvalues --- 0.02151 0.02159 0.02183 0.02208 0.02227 Eigenvalues --- 0.02406 0.02500 0.02539 0.02600 0.02645 Eigenvalues --- 0.02791 0.04597 0.12592 0.13081 0.13830 Eigenvalues --- 0.14083 0.14968 0.15225 0.15494 0.15781 Eigenvalues --- 0.15961 0.16004 0.19293 0.20213 0.20828 Eigenvalues --- 0.21436 0.21668 0.22185 0.22803 0.23671 Eigenvalues --- 0.24302 0.24691 0.26263 0.28856 0.31093 Eigenvalues --- 0.32530 0.33285 0.34453 0.35010 0.35139 Eigenvalues --- 0.35147 0.35189 0.35213 0.35281 0.35309 Eigenvalues --- 0.35957 0.36258 0.37738 0.38169 0.39207 Eigenvalues --- 0.40631 0.41669 0.43652 0.45414 0.47073 Eigenvalues --- 0.48628 0.49458 0.49826 0.50363 0.51126 Eigenvalues --- 0.867131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.48239922D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94442 0.05558 Iteration 1 RMS(Cart)= 0.00020762 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70224 0.00000 0.00001 0.00001 0.00001 2.70226 R2 2.73174 0.00000 0.00001 0.00001 0.00002 2.73176 R3 2.64238 0.00006 -0.00000 0.00001 0.00001 2.64238 R4 2.58590 -0.00001 -0.00001 -0.00002 -0.00003 2.58587 R5 2.05481 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R6 2.69139 0.00001 -0.00000 0.00001 0.00001 2.69140 R7 2.05307 0.00000 0.00000 -0.00000 0.00000 2.05307 R8 2.59014 0.00000 0.00000 -0.00001 -0.00000 2.59014 R9 2.05336 -0.00000 -0.00000 0.00000 -0.00000 2.05336 R10 2.70616 0.00002 0.00001 0.00002 0.00003 2.70619 R11 2.04738 -0.00002 -0.00001 -0.00002 -0.00003 2.04735 R12 2.67559 -0.00002 0.00001 0.00003 0.00004 2.67563 R13 2.67372 -0.00006 0.00001 0.00004 0.00005 2.67377 R14 2.82356 -0.00001 -0.00002 -0.00006 -0.00008 2.82348 R15 2.72724 -0.00001 -0.00003 0.00002 -0.00000 2.72724 R16 2.70510 -0.00003 0.00000 -0.00005 -0.00005 2.70506 R17 2.64366 0.00005 0.00000 -0.00001 -0.00001 2.64365 R18 2.70064 -0.00001 0.00001 -0.00003 -0.00003 2.70062 R19 2.05647 0.00000 -0.00000 0.00001 0.00001 2.05648 R20 2.58774 0.00002 0.00000 0.00002 0.00002 2.58776 R21 2.05481 0.00000 -0.00000 0.00000 0.00000 2.05482 R22 2.68991 0.00000 0.00001 -0.00003 -0.00002 2.68989 R23 2.05286 -0.00000 -0.00000 0.00000 -0.00000 2.05286 R24 2.59178 0.00001 -0.00001 0.00004 0.00003 2.59181 R25 2.05325 -0.00000 0.00000 -0.00001 -0.00001 2.05325 R26 2.05166 0.00001 0.00000 0.00001 0.00001 2.05167 R27 2.29739 0.00002 -0.00000 0.00004 0.00003 2.29742 R28 2.10237 0.00001 0.00001 0.00002 0.00003 2.10240 A1 2.08054 -0.00001 0.00001 0.00002 0.00003 2.08057 A2 2.11762 0.00001 -0.00001 -0.00006 -0.00007 2.11754 A3 2.08501 0.00000 0.00001 0.00004 0.00004 2.08506 A4 2.11105 -0.00000 0.00001 -0.00002 -0.00001 2.11104 A5 2.06433 0.00000 -0.00001 -0.00000 -0.00001 2.06432 A6 2.10781 0.00000 -0.00000 0.00002 0.00001 2.10782 A7 2.09401 0.00001 -0.00001 -0.00000 -0.00002 2.09400 A8 2.10068 -0.00000 0.00001 0.00001 0.00002 2.10071 A9 2.08849 -0.00000 0.00000 -0.00001 -0.00001 2.08848 A10 2.11178 0.00001 0.00001 0.00003 0.00004 2.11182 A11 2.08325 -0.00001 -0.00001 -0.00001 -0.00002 2.08323 A12 2.08814 -0.00000 0.00000 -0.00002 -0.00002 2.08812 A13 2.11095 -0.00002 0.00001 -0.00002 -0.00001 2.11093 A14 2.09552 0.00001 -0.00002 0.00001 -0.00000 2.09552 A15 2.07653 0.00002 0.00001 0.00001 0.00002 2.07655 A16 2.05802 0.00002 -0.00002 -0.00001 -0.00003 2.05799 A17 2.07673 -0.00014 -0.00002 -0.00003 -0.00006 2.07668 A18 2.14843 0.00013 0.00004 0.00004 0.00009 2.14851 A19 2.11110 0.00023 0.00001 -0.00002 -0.00001 2.11110 A20 2.09524 0.00007 0.00004 0.00023 0.00027 2.09551 A21 2.06608 -0.00007 -0.00005 -0.00017 -0.00022 2.06587 A22 2.08375 -0.00011 0.00001 0.00004 0.00005 2.08380 A23 2.14207 0.00007 -0.00003 -0.00003 -0.00005 2.14201 A24 2.05704 0.00004 0.00002 -0.00001 0.00000 2.05704 A25 2.07990 -0.00002 -0.00001 -0.00004 -0.00005 2.07985 A26 2.08079 -0.00002 -0.00000 0.00001 0.00000 2.08080 A27 2.12248 0.00003 0.00001 0.00004 0.00005 2.12253 A28 2.12961 0.00004 0.00001 0.00002 0.00002 2.12963 A29 2.07672 -0.00003 -0.00001 -0.00003 -0.00004 2.07668 A30 2.07685 -0.00002 -0.00000 0.00002 0.00002 2.07686 A31 2.11191 -0.00000 -0.00001 0.00000 -0.00000 2.11190 A32 2.06497 0.00001 -0.00001 0.00003 0.00002 2.06500 A33 2.10630 -0.00000 0.00002 -0.00004 -0.00002 2.10628 A34 2.09416 0.00001 0.00001 -0.00000 0.00001 2.09417 A35 2.10109 -0.00001 0.00001 -0.00005 -0.00003 2.10105 A36 2.08790 0.00000 -0.00002 0.00005 0.00003 2.08793 A37 2.10813 -0.00001 -0.00001 -0.00001 -0.00002 2.10811 A38 2.08456 0.00001 -0.00001 0.00004 0.00002 2.08458 A39 2.09043 0.00000 0.00002 -0.00002 -0.00000 2.09042 A40 2.11421 -0.00002 -0.00001 0.00002 0.00001 2.11422 A41 2.08563 0.00001 -0.00001 0.00005 0.00004 2.08567 A42 2.08310 0.00001 0.00002 -0.00007 -0.00005 2.08305 A43 2.19216 0.00010 0.00004 0.00008 0.00012 2.19227 A44 1.99762 0.00005 -0.00005 0.00003 -0.00002 1.99759 A45 2.09271 0.00004 0.00001 -0.00010 -0.00010 2.09262 D1 0.00160 0.00004 -0.00002 0.00003 0.00001 0.00161 D2 -3.13903 -0.00001 -0.00001 -0.00001 -0.00002 -3.13904 D3 3.13714 0.00015 -0.00001 0.00005 0.00004 3.13718 D4 -0.00349 0.00010 -0.00000 0.00002 0.00001 -0.00347 D5 -0.00717 -0.00007 0.00006 -0.00000 0.00006 -0.00711 D6 3.13082 -0.00017 0.00003 0.00003 0.00006 3.13088 D7 3.14036 -0.00018 0.00005 -0.00003 0.00003 3.14039 D8 -0.00483 -0.00027 0.00002 0.00001 0.00003 -0.00480 D9 -3.13154 -0.00032 0.00002 -0.00003 -0.00001 -3.13155 D10 0.00614 -0.00005 0.00002 -0.00004 -0.00001 0.00613 D11 0.00399 -0.00021 0.00003 -0.00001 0.00002 0.00401 D12 -3.14152 0.00006 0.00003 -0.00001 0.00002 -3.14150 D13 0.00303 0.00001 -0.00003 -0.00005 -0.00008 0.00294 D14 3.14141 -0.00002 0.00001 -0.00002 -0.00001 3.14140 D15 -3.13955 0.00006 -0.00004 -0.00001 -0.00006 -3.13961 D16 -0.00117 0.00003 -0.00000 0.00002 0.00001 -0.00115 D17 -0.00191 -0.00003 0.00005 0.00005 0.00009 -0.00182 D18 3.13224 -0.00001 0.00004 0.00005 0.00009 3.13233 D19 -3.14032 -0.00001 0.00000 0.00002 0.00002 -3.14029 D20 -0.00617 0.00002 0.00000 0.00002 0.00002 -0.00615 D21 -0.00397 0.00000 -0.00001 -0.00003 -0.00003 -0.00400 D22 3.11663 0.00006 0.00004 0.00004 0.00008 3.11670 D23 -3.13809 -0.00002 -0.00000 -0.00002 -0.00003 -3.13812 D24 -0.01750 0.00003 0.00004 0.00004 0.00008 -0.01742 D25 0.00839 0.00005 -0.00005 0.00000 -0.00004 0.00835 D26 -3.12944 0.00015 -0.00002 -0.00003 -0.00005 -3.12949 D27 -3.11243 -0.00001 -0.00009 -0.00006 -0.00015 -3.11258 D28 0.03293 0.00009 -0.00006 -0.00010 -0.00015 0.03277 D29 -0.00911 0.00076 -0.00006 0.00003 -0.00003 -0.00914 D30 -2.99108 -0.00093 -0.00001 -0.00030 -0.00031 -2.99138 D31 3.12869 0.00066 -0.00009 0.00007 -0.00003 3.12866 D32 0.14672 -0.00104 -0.00004 -0.00026 -0.00030 0.14641 D33 0.02351 -0.00076 0.00005 -0.00007 -0.00002 0.02349 D34 3.13697 -0.00065 0.00005 -0.00003 0.00002 3.13699 D35 3.00809 0.00092 0.00000 0.00029 0.00029 3.00838 D36 -0.16165 0.00102 0.00001 0.00032 0.00034 -0.16131 D37 -1.04720 0.00648 -0.00000 0.00000 0.00000 -1.04720 D38 2.13483 0.00084 0.00002 0.00001 0.00003 2.13486 D39 2.24994 0.00481 0.00004 -0.00033 -0.00028 2.24966 D40 -0.85121 -0.00083 0.00007 -0.00032 -0.00026 -0.85147 D41 -0.02406 0.00027 0.00001 0.00007 0.00007 -0.02398 D42 3.12307 0.00017 -0.00003 0.00007 0.00004 3.12311 D43 -3.13887 0.00017 0.00000 0.00003 0.00003 -3.13884 D44 0.00825 0.00007 -0.00004 0.00004 0.00000 0.00825 D45 -3.13074 -0.00015 0.00000 -0.00008 -0.00008 -3.13082 D46 -0.01290 -0.00010 0.00001 -0.00012 -0.00011 -0.01301 D47 -0.01688 -0.00005 0.00001 -0.00005 -0.00003 -0.01692 D48 3.10096 0.00001 0.00002 -0.00009 -0.00007 3.10089 D49 0.01046 0.00021 -0.00005 -0.00003 -0.00008 0.01038 D50 -3.12722 -0.00005 -0.00004 -0.00002 -0.00007 -3.12729 D51 -3.13680 0.00032 -0.00001 -0.00003 -0.00004 -3.13684 D52 0.00870 0.00005 -0.00001 -0.00003 -0.00003 0.00867 D53 0.00430 -0.00004 0.00005 -0.00003 0.00003 0.00433 D54 -3.13499 0.00001 0.00004 0.00001 0.00005 -3.13494 D55 -3.13162 -0.00015 0.00002 -0.00002 -0.00001 -3.13163 D56 0.01227 -0.00010 -0.00000 0.00002 0.00001 0.01229 D57 -0.00870 -0.00001 -0.00005 0.00002 -0.00002 -0.00872 D58 3.14153 0.00002 -0.00002 0.00003 0.00001 3.14154 D59 3.13054 -0.00006 -0.00003 -0.00002 -0.00004 3.13049 D60 -0.00242 -0.00003 -0.00000 -0.00001 -0.00001 -0.00244 D61 0.00009 0.00003 0.00002 -0.00003 -0.00001 0.00008 D62 -3.12909 0.00001 -0.00000 0.00001 0.00001 -3.12908 D63 3.13312 0.00001 -0.00001 -0.00004 -0.00004 3.13308 D64 0.00393 -0.00002 -0.00003 0.00001 -0.00002 0.00391 D65 0.01298 -0.00001 -0.00001 0.00005 0.00004 0.01302 D66 -3.10489 -0.00006 -0.00001 0.00008 0.00007 -3.10482 D67 -3.14106 0.00002 0.00002 0.00000 0.00002 -3.14104 D68 0.02425 -0.00003 0.00001 0.00004 0.00005 0.02430 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-6.063624D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4456 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3983 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3684 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4242 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3706 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.432 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4159 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4149 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.4942 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4432 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4315 -DE/DX = 0.0 ! ! R17 R(9,10) 1.399 -DE/DX = 0.0001 ! ! R18 R(9,12) 1.4291 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3694 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4234 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0863 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3715 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0865 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0857 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2157 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1125 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.206 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.3306 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.4625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9541 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2773 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7686 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9781 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.3602 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.6615 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.996 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3613 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.6414 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9483 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.0645 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.9765 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.9158 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9881 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.0957 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 120.9574 -DE/DX = 0.0002 ! ! A20 A(6,7,20) 120.0485 -DE/DX = 0.0001 ! ! A21 A(8,7,20) 118.3778 -DE/DX = -0.0001 ! ! A22 A(7,8,9) 119.3903 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 122.7315 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.8594 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.1695 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.2208 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.609 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.0176 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9875 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9945 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0035 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3143 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.6821 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.9868 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.3833 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.6281 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7871 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4366 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.7725 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.1353 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.4978 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.3531 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.6014 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 114.455 -DE/DX = 0.0001 ! ! A45 A(21,20,22) 119.9036 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0919 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.853 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7452 -DE/DX = 0.0002 ! ! D4 D(10,1,2,26) -0.1998 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) -0.4106 -DE/DX = -0.0001 ! ! D6 D(2,1,6,7) 179.383 -DE/DX = -0.0002 ! ! D7 D(10,1,6,5) 179.9296 -DE/DX = -0.0002 ! ! D8 D(10,1,6,7) -0.2768 -DE/DX = -0.0003 ! ! D9 D(2,1,10,9) -179.424 -DE/DX = -0.0003 ! ! D10 D(2,1,10,11) 0.3521 -DE/DX = -0.0001 ! ! D11 D(6,1,10,9) 0.2284 -DE/DX = -0.0002 ! ! D12 D(6,1,10,11) -179.9956 -DE/DX = 0.0001 ! ! D13 D(1,2,3,4) 0.1733 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9895 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.8831 -DE/DX = 0.0001 ! ! D16 D(26,2,3,25) -0.0669 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.1095 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.464 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.9269 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.3534 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2272 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.5696 -DE/DX = 0.0001 ! ! D23 D(24,4,5,6) -179.7995 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.0027 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.4808 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.3037 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) -178.3289 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.8866 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -0.5218 -DE/DX = 0.0008 ! ! D30 D(1,6,7,20) -171.3761 -DE/DX = -0.0009 ! ! D31 D(5,6,7,8) 179.2605 -DE/DX = 0.0007 ! ! D32 D(5,6,7,20) 8.4062 -DE/DX = -0.001 ! ! D33 D(6,7,8,9) 1.3472 -DE/DX = -0.0008 ! ! D34 D(6,7,8,15) 179.7349 -DE/DX = -0.0007 ! ! D35 D(20,7,8,9) 172.3507 -DE/DX = 0.0009 ! ! D36 D(20,7,8,15) -9.2616 -DE/DX = 0.001 ! ! D37 D(6,7,20,21) -60.0001 -DE/DX = 0.0065 ! ! D38 D(6,7,20,22) 122.3168 -DE/DX = 0.0008 ! ! D39 D(8,7,20,21) 128.9121 -DE/DX = 0.0048 ! ! D40 D(8,7,20,22) -48.771 -DE/DX = -0.0008 ! ! D41 D(7,8,9,10) -1.3783 -DE/DX = 0.0003 ! ! D42 D(7,8,9,12) 178.9387 -DE/DX = 0.0002 ! ! D43 D(15,8,9,10) -179.8442 -DE/DX = 0.0002 ! ! D44 D(15,8,9,12) 0.4728 -DE/DX = 0.0001 ! ! D45 D(7,8,15,14) -179.3783 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) -0.739 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) -0.9673 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 177.672 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.5994 -DE/DX = 0.0002 ! ! D50 D(8,9,10,11) -179.1767 -DE/DX = -0.0001 ! ! D51 D(12,9,10,1) -179.7254 -DE/DX = 0.0003 ! ! D52 D(12,9,10,11) 0.4986 -DE/DX = 0.0001 ! ! D53 D(8,9,12,13) 0.2463 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.6217 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.4288 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.7033 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) -0.4982 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.9964 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.3666 -DE/DX = -0.0001 ! ! D60 D(19,12,13,18) -0.1387 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0052 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.2837 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.5143 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.2254 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.7439 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -177.8973 -DE/DX = -0.0001 ! ! D67 D(17,14,15,8) -179.9695 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.3892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00782917 RMS(Int)= 0.00576001 Iteration 2 RMS(Cart)= 0.00016592 RMS(Int)= 0.00575771 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00575771 Iteration 1 RMS(Cart)= 0.00331291 RMS(Int)= 0.00245466 Iteration 2 RMS(Cart)= 0.00140898 RMS(Int)= 0.00273834 Iteration 3 RMS(Cart)= 0.00060023 RMS(Int)= 0.00300393 Iteration 4 RMS(Cart)= 0.00025589 RMS(Int)= 0.00313644 Iteration 5 RMS(Cart)= 0.00010913 RMS(Int)= 0.00319594 Iteration 6 RMS(Cart)= 0.00004655 RMS(Int)= 0.00322183 Iteration 7 RMS(Cart)= 0.00001985 RMS(Int)= 0.00323296 Iteration 8 RMS(Cart)= 0.00000847 RMS(Int)= 0.00323772 Iteration 9 RMS(Cart)= 0.00000361 RMS(Int)= 0.00323976 Iteration 10 RMS(Cart)= 0.00000154 RMS(Int)= 0.00324063 Iteration 11 RMS(Cart)= 0.00000066 RMS(Int)= 0.00324100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024326 0.058473 0.006988 2 6 0 0.005578 0.098834 1.436068 3 6 0 1.190073 0.209624 2.112367 4 6 0 2.416160 0.290346 1.392036 5 6 0 2.433475 0.256171 0.021914 6 6 0 1.218921 0.133416 -0.726651 7 6 0 1.182927 0.076339 -2.140479 8 6 0 -0.041937 -0.048023 -2.836834 9 6 0 -1.275844 -0.103588 -2.090533 10 6 0 -1.230007 -0.056912 -0.692656 11 1 0 -2.161353 -0.111793 -0.132433 12 6 0 -2.513767 -0.209671 -2.796658 13 6 0 -2.543057 -0.263215 -4.164743 14 6 0 -1.328945 -0.202355 -4.905412 15 6 0 -0.121033 -0.090802 -4.265394 16 1 0 0.787969 -0.012466 -4.853882 17 1 0 -1.363490 -0.233671 -5.990942 18 1 0 -3.489862 -0.343605 -4.691243 19 1 0 -3.435098 -0.244013 -2.220182 20 6 0 2.454860 -0.022918 -2.918141 21 8 0 3.402707 0.732926 -2.824140 22 1 0 2.513735 -0.904626 -3.594070 23 1 0 3.372659 0.341018 -0.511480 24 1 0 3.350048 0.386963 1.939023 25 1 0 1.201579 0.239891 3.198322 26 1 0 -0.938088 0.039073 1.972970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429963 0.000000 3 C 2.435207 1.368461 0.000000 4 C 2.815688 2.418579 1.424318 0.000000 5 C 2.465785 2.814120 2.432736 1.370657 0.000000 6 C 1.445512 2.480071 2.840187 2.438615 1.431978 7 C 2.463614 3.765414 4.254939 3.747709 2.504427 8 C 2.845870 4.275689 5.106742 4.903068 3.793764 9 C 2.447888 3.757649 4.882951 5.090615 4.283796 10 C 1.398743 2.466250 3.714294 4.214388 3.745629 11 H 2.148328 2.683309 4.046541 4.841420 4.612122 12 C 3.758942 4.935407 6.163827 6.488402 5.712842 13 C 4.883732 6.164066 7.318603 7.468472 6.524090 14 C 5.089374 6.487375 7.467556 7.343461 6.216478 15 C 4.276083 5.706020 6.518059 6.212016 5.002691 16 H 4.928784 6.339401 6.981378 6.461749 5.152985 17 H 6.152550 7.559457 8.507691 8.310759 7.128207 18 H 5.851921 7.068083 8.276289 8.502310 7.593386 19 H 4.084745 5.032291 6.353658 6.897164 6.302168 20 C 3.835279 4.997293 5.192279 4.321719 2.953349 21 O 4.496079 5.485611 5.434951 4.352619 3.044130 22 H 4.509649 5.709647 5.962973 5.128229 3.798583 23 H 3.447920 3.897286 3.415482 2.130923 1.083409 24 H 3.902188 3.394328 2.174164 1.086589 2.128971 25 H 3.423502 2.134444 1.086438 2.177251 3.406963 26 H 2.168045 1.087354 2.139530 3.413444 3.901434 6 7 8 9 10 6 C 0.000000 7 C 1.415437 0.000000 8 C 2.464864 1.414450 0.000000 9 C 2.853103 2.465851 1.443114 0.000000 10 C 2.456548 2.817126 2.451344 1.399407 0.000000 11 H 3.440854 3.905362 3.436535 2.149034 1.088240 12 C 4.282009 3.765358 2.477435 1.429098 2.469454 13 C 5.111778 4.253928 2.839939 2.435911 3.717803 14 C 4.905752 3.745935 2.441152 2.817111 4.216427 15 C 3.790574 2.498702 1.431388 2.462473 3.741047 16 H 4.152233 2.743435 2.181397 3.450178 4.624933 17 H 5.875062 4.626706 3.424816 3.903562 5.302914 18 H 6.173992 5.340198 3.926116 3.423913 4.601939 19 H 4.902344 4.629809 3.454303 2.167696 2.689009 20 C 2.520836 1.494129 2.498246 3.822249 4.304902 21 O 3.086713 2.413695 3.532084 4.809030 5.160340 22 H 3.313030 2.201424 2.799756 4.154899 4.811697 23 H 2.174393 2.742010 4.149469 4.929469 4.623387 24 H 3.422252 4.629820 5.873975 6.154416 5.300912 25 H 3.926455 5.341337 6.168657 5.850434 4.597870 26 H 3.456811 4.628234 4.893351 4.080010 2.683280 11 12 13 14 15 11 H 0.000000 12 C 2.689214 0.000000 13 C 4.053166 1.369446 0.000000 14 C 4.845867 2.418821 1.423504 0.000000 15 C 4.609199 2.810070 2.430239 1.371539 0.000000 16 H 5.567805 3.895192 3.410795 2.126038 1.085697 17 H 5.913845 3.395168 2.174225 1.086531 2.131109 18 H 4.754095 2.135451 1.086325 2.176093 3.405036 19 H 2.449204 1.087361 2.139492 3.412927 3.897357 20 C 5.392354 4.973619 5.156640 4.277689 2.907735 21 O 6.238397 5.991153 6.175892 5.253092 3.895188 22 H 5.870942 5.137567 5.129154 4.120557 2.838131 23 H 5.565430 6.338400 6.979050 6.458094 5.146283 24 H 5.908911 7.560885 8.509253 8.311832 7.125409 25 H 4.746253 7.067226 8.275877 8.501154 7.587207 26 H 2.439643 5.029313 6.351286 6.893706 6.292983 16 17 18 19 20 16 H 0.000000 17 H 2.443483 0.000000 18 H 4.293710 2.494547 0.000000 19 H 4.982397 4.302360 2.473674 0.000000 20 C 2.554551 4.905743 6.211799 5.935286 0.000000 21 O 3.392981 5.803411 7.221669 6.933596 1.215958 22 H 2.315458 4.607390 6.128761 6.141057 1.112544 23 H 5.065771 7.265389 8.064324 7.043258 2.601312 24 H 7.270994 9.245917 9.553980 7.983440 4.955947 25 H 8.066768 9.552298 9.197571 7.147944 6.249071 26 H 7.041863 7.979928 7.146308 4.888529 5.953058 21 22 23 24 25 21 O 0.000000 22 H 2.016096 0.000000 23 H 2.345824 3.433911 0.000000 24 H 4.776001 5.743060 2.451038 0.000000 25 H 6.431026 7.012008 4.299587 2.494671 0.000000 26 H 6.506627 6.617974 4.984597 4.302359 2.473861 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9651642 0.4448707 0.3062629 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9128930129 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002989 -0.001354 0.004065 Rot= 0.999999 0.000334 0.000664 0.000901 Ang= 0.13 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) = -652.841395050 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096190 -0.000261831 -0.000110018 2 6 -0.000061005 -0.000025308 0.000013221 3 6 0.000050587 0.000105031 -0.000015595 4 6 -0.000394090 -0.000081510 0.000109099 5 6 0.000317878 -0.000049688 0.000199394 6 6 0.000421634 0.004486795 0.000284308 7 6 0.001341424 -0.005107183 -0.001422212 8 6 -0.000642543 -0.000657566 0.000617041 9 6 -0.000133115 -0.000213226 0.000056912 10 6 0.000189770 0.000211777 -0.000182872 11 1 -0.000008114 0.000017857 0.000001365 12 6 -0.000051348 -0.000007426 0.000047228 13 6 0.000002995 0.000042838 0.000024485 14 6 -0.000018972 -0.000009609 0.000074934 15 6 -0.000037218 0.000032649 0.000089648 16 1 -0.000015864 -0.000048408 0.000006630 17 1 -0.000001752 0.000003846 0.000001111 18 1 0.000004028 -0.000003722 0.000002835 19 1 -0.000021634 -0.000035949 -0.000019826 20 6 -0.000348182 0.000983541 0.001102858 21 8 0.001225049 -0.001308761 0.001479555 22 1 -0.001343883 0.002003468 -0.002621795 23 1 -0.000355787 -0.000008244 0.000243104 24 1 -0.000000381 -0.000023014 -0.000003592 25 1 -0.000026558 0.000003374 0.000013326 26 1 0.000003273 -0.000049732 0.000008854 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107183 RMS 0.000965745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003925851 RMS 0.000561460 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01064 0.01356 0.01592 0.01670 0.01716 Eigenvalues --- 0.01826 0.01898 0.02016 0.02064 0.02080 Eigenvalues --- 0.02151 0.02159 0.02183 0.02208 0.02227 Eigenvalues --- 0.02406 0.02500 0.02539 0.02600 0.02646 Eigenvalues --- 0.02792 0.04593 0.12590 0.13081 0.13833 Eigenvalues --- 0.14084 0.14970 0.15225 0.15494 0.15781 Eigenvalues --- 0.15961 0.16004 0.19300 0.20220 0.20828 Eigenvalues --- 0.21441 0.21674 0.22186 0.22804 0.23672 Eigenvalues --- 0.24304 0.24692 0.26274 0.28858 0.31092 Eigenvalues --- 0.32533 0.33287 0.34456 0.35010 0.35139 Eigenvalues --- 0.35147 0.35189 0.35213 0.35281 0.35310 Eigenvalues --- 0.35957 0.36258 0.37738 0.38170 0.39207 Eigenvalues --- 0.40632 0.41668 0.43652 0.45413 0.47073 Eigenvalues --- 0.48630 0.49459 0.49826 0.50362 0.51141 Eigenvalues --- 0.867121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.66613822D-04 EMin= 1.06438681D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01636228 RMS(Int)= 0.00070171 Iteration 2 RMS(Cart)= 0.00071353 RMS(Int)= 0.00015382 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015382 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70224 -0.00005 0.00000 -0.00011 -0.00011 2.70213 R2 2.73162 0.00043 0.00000 0.00011 0.00011 2.73173 R3 2.64324 -0.00031 0.00000 -0.00107 -0.00109 2.64216 R4 2.58602 -0.00028 0.00000 -0.00031 -0.00031 2.58570 R5 2.05480 0.00000 0.00000 0.00000 0.00000 2.05481 R6 2.69157 -0.00025 0.00000 -0.00076 -0.00076 2.69081 R7 2.05307 0.00001 0.00000 -0.00000 -0.00000 2.05307 R8 2.59017 0.00016 0.00000 0.00057 0.00057 2.59074 R9 2.05336 -0.00000 0.00000 0.00007 0.00007 2.05342 R10 2.70605 0.00021 0.00000 -0.00026 -0.00025 2.70579 R11 2.04735 -0.00043 0.00000 -0.00094 -0.00094 2.04641 R12 2.67479 0.00132 0.00000 0.00431 0.00432 2.67911 R13 2.67292 0.00065 0.00000 0.00418 0.00419 2.67712 R14 2.82349 -0.00049 0.00000 -0.00540 -0.00540 2.81810 R15 2.72709 -0.00006 0.00000 -0.00016 -0.00016 2.72693 R16 2.70493 -0.00006 0.00000 0.00049 0.00049 2.70542 R17 2.64450 -0.00059 0.00000 -0.00109 -0.00111 2.64339 R18 2.70060 0.00000 0.00000 0.00010 0.00010 2.70070 R19 2.05648 0.00001 0.00000 0.00006 0.00006 2.05653 R20 2.58788 -0.00013 0.00000 -0.00045 -0.00045 2.58742 R21 2.05482 0.00001 0.00000 -0.00003 -0.00003 2.05478 R22 2.69003 -0.00008 0.00000 -0.00060 -0.00061 2.68943 R23 2.05286 -0.00000 0.00000 -0.00005 -0.00005 2.05281 R24 2.59183 0.00001 0.00000 0.00030 0.00030 2.59213 R25 2.05325 -0.00000 0.00000 0.00006 0.00006 2.05331 R26 2.05167 -0.00002 0.00000 -0.00081 -0.00081 2.05086 R27 2.29783 0.00026 0.00000 0.00155 0.00155 2.29938 R28 2.10240 -0.00007 0.00000 -0.00121 -0.00121 2.10120 A1 2.08033 0.00032 0.00000 0.00211 0.00212 2.08244 A2 2.11793 -0.00070 0.00000 -0.00256 -0.00256 2.11537 A3 2.08492 0.00039 0.00000 0.00044 0.00044 2.08536 A4 2.11097 0.00005 0.00000 -0.00032 -0.00032 2.11065 A5 2.06436 -0.00002 0.00000 -0.00015 -0.00015 2.06421 A6 2.10786 -0.00003 0.00000 0.00047 0.00047 2.10832 A7 2.09411 -0.00013 0.00000 -0.00124 -0.00125 2.09286 A8 2.10065 0.00004 0.00000 0.00059 0.00059 2.10124 A9 2.08842 0.00009 0.00000 0.00065 0.00065 2.08908 A10 2.11181 0.00024 0.00000 0.00133 0.00133 2.11313 A11 2.08323 -0.00012 0.00000 -0.00035 -0.00035 2.08288 A12 2.08813 -0.00012 0.00000 -0.00098 -0.00098 2.08715 A13 2.11060 0.00008 0.00000 0.00039 0.00039 2.11099 A14 2.09571 -0.00008 0.00000 0.00065 0.00065 2.09636 A15 2.07671 -0.00000 0.00000 -0.00106 -0.00107 2.07564 A16 2.05852 -0.00056 0.00000 -0.00225 -0.00226 2.05626 A17 2.07486 -0.00036 0.00000 0.00167 0.00169 2.07655 A18 2.14979 0.00091 0.00000 0.00058 0.00056 2.15035 A19 2.11451 -0.00067 0.00000 -0.00476 -0.00482 2.10969 A20 2.09546 0.00099 0.00000 0.00240 0.00226 2.09772 A21 2.06588 -0.00020 0.00000 -0.00076 -0.00090 2.06498 A22 2.08198 0.00053 0.00000 0.00215 0.00217 2.08415 A23 2.14340 -0.00026 0.00000 0.00062 0.00059 2.14399 A24 2.05751 -0.00026 0.00000 -0.00288 -0.00289 2.05462 A25 2.07978 -0.00009 0.00000 0.00007 0.00007 2.07985 A26 2.08057 0.00023 0.00000 0.00233 0.00234 2.08291 A27 2.12282 -0.00014 0.00000 -0.00240 -0.00240 2.12042 A28 2.13014 0.00020 0.00000 0.00041 0.00040 2.13054 A29 2.07643 -0.00010 0.00000 -0.00014 -0.00013 2.07630 A30 2.07661 -0.00010 0.00000 -0.00027 -0.00027 2.07634 A31 2.11186 -0.00006 0.00000 -0.00015 -0.00015 2.11171 A32 2.06502 0.00006 0.00000 -0.00036 -0.00036 2.06467 A33 2.10630 -0.00000 0.00000 0.00050 0.00050 2.10681 A34 2.09426 -0.00007 0.00000 -0.00134 -0.00135 2.09291 A35 2.10101 0.00004 0.00000 0.00098 0.00098 2.10198 A36 2.08788 0.00004 0.00000 0.00036 0.00037 2.08825 A37 2.10811 0.00006 0.00000 0.00110 0.00110 2.10921 A38 2.08459 -0.00003 0.00000 -0.00037 -0.00037 2.08422 A39 2.09042 -0.00003 0.00000 -0.00074 -0.00074 2.08968 A40 2.11392 0.00010 0.00000 0.00091 0.00092 2.11484 A41 2.08581 -0.00005 0.00000 0.00116 0.00115 2.08696 A42 2.08323 -0.00006 0.00000 -0.00210 -0.00210 2.08112 A43 2.19205 0.00033 0.00000 0.00484 0.00380 2.19585 A44 1.99755 -0.00000 0.00000 -0.00003 -0.00108 1.99647 A45 2.09249 -0.00027 0.00000 -0.00109 -0.00213 2.09035 D1 0.00232 0.00002 0.00000 -0.00054 -0.00054 0.00178 D2 -3.13915 0.00000 0.00000 0.00057 0.00057 -3.13858 D3 3.13966 0.00012 0.00000 -0.00208 -0.00208 3.13758 D4 -0.00181 0.00010 0.00000 -0.00097 -0.00097 -0.00279 D5 -0.00827 -0.00000 0.00000 0.00153 0.00153 -0.00674 D6 3.12819 -0.00015 0.00000 0.00071 0.00071 3.12890 D7 3.13750 -0.00010 0.00000 0.00304 0.00305 3.14055 D8 -0.00923 -0.00025 0.00000 0.00223 0.00223 -0.00699 D9 -3.13667 -0.00017 0.00000 0.00407 0.00407 -3.13259 D10 0.00525 -0.00003 0.00000 0.00122 0.00122 0.00647 D11 0.00066 -0.00008 0.00000 0.00253 0.00253 0.00319 D12 -3.14061 0.00006 0.00000 -0.00032 -0.00032 -3.14093 D13 0.00309 -0.00003 0.00000 -0.00082 -0.00082 0.00227 D14 3.14109 -0.00001 0.00000 0.00014 0.00014 3.14123 D15 -3.13862 -0.00000 0.00000 -0.00195 -0.00196 -3.14058 D16 -0.00063 0.00001 0.00000 -0.00099 -0.00100 -0.00162 D17 -0.00238 0.00001 0.00000 0.00119 0.00119 -0.00119 D18 3.13219 0.00003 0.00000 0.00107 0.00107 3.13325 D19 -3.14040 -0.00000 0.00000 0.00024 0.00024 -3.14016 D20 -0.00583 0.00001 0.00000 0.00012 0.00011 -0.00572 D21 -0.00391 0.00000 0.00000 -0.00016 -0.00015 -0.00407 D22 3.11764 0.00003 0.00000 -0.00152 -0.00152 3.11612 D23 -3.13846 -0.00001 0.00000 -0.00004 -0.00003 -3.13849 D24 -0.01691 0.00002 0.00000 -0.00140 -0.00140 -0.01831 D25 0.00912 -0.00001 0.00000 -0.00120 -0.00120 0.00792 D26 -3.12710 0.00015 0.00000 -0.00034 -0.00035 -3.12745 D27 -3.11265 -0.00004 0.00000 0.00013 0.00013 -3.11252 D28 0.03431 0.00012 0.00000 0.00099 0.00098 0.03530 D29 0.00310 0.00056 0.00000 -0.00764 -0.00762 -0.00452 D30 -3.00650 -0.00054 0.00000 0.02038 0.02038 -2.98611 D31 3.13928 0.00040 0.00000 -0.00851 -0.00849 3.13078 D32 0.12968 -0.00070 0.00000 0.01951 0.01951 0.14919 D33 0.01124 -0.00055 0.00000 0.00826 0.00824 0.01948 D34 3.12644 -0.00045 0.00000 0.00274 0.00271 3.12915 D35 3.02302 0.00062 0.00000 -0.01906 -0.01902 3.00400 D36 -0.14497 0.00071 0.00000 -0.02458 -0.02454 -0.16951 D37 -0.94248 0.00265 0.00000 0.00000 -0.00000 -0.94248 D38 2.14831 0.00393 0.00000 0.08571 0.08567 2.23399 D39 2.32746 0.00163 0.00000 0.02756 0.02760 2.35506 D40 -0.86493 0.00290 0.00000 0.11326 0.11327 -0.75166 D41 -0.01959 0.00022 0.00000 -0.00343 -0.00344 -0.02303 D42 3.12585 0.00013 0.00000 -0.00290 -0.00290 3.12294 D43 -3.13609 0.00013 0.00000 0.00176 0.00176 -3.13433 D44 0.00935 0.00003 0.00000 0.00229 0.00229 0.01165 D45 -3.13318 -0.00012 0.00000 0.00329 0.00329 -3.12989 D46 -0.01455 -0.00006 0.00000 0.00162 0.00162 -0.01293 D47 -0.01764 -0.00001 0.00000 -0.00208 -0.00207 -0.01971 D48 3.10100 0.00004 0.00000 -0.00375 -0.00375 3.09725 D49 0.01378 0.00009 0.00000 -0.00194 -0.00195 0.01183 D50 -3.12813 -0.00005 0.00000 0.00091 0.00091 -3.12723 D51 -3.13176 0.00018 0.00000 -0.00248 -0.00248 -3.13424 D52 0.00952 0.00005 0.00000 0.00037 0.00037 0.00989 D53 0.00363 -0.00004 0.00000 -0.00117 -0.00117 0.00246 D54 -3.13484 -0.00000 0.00000 -0.00116 -0.00116 -3.13600 D55 -3.13401 -0.00013 0.00000 -0.00063 -0.00063 -3.13465 D56 0.01070 -0.00010 0.00000 -0.00062 -0.00062 0.01008 D57 -0.00885 0.00001 0.00000 -0.00027 -0.00027 -0.00912 D58 -3.14134 0.00001 0.00000 0.00004 0.00004 -3.14130 D59 3.12955 -0.00002 0.00000 -0.00029 -0.00029 3.12926 D60 -0.00294 -0.00002 0.00000 0.00003 0.00003 -0.00292 D61 0.00062 0.00001 0.00000 0.00054 0.00054 0.00116 D62 -3.12896 -0.00001 0.00000 0.00127 0.00127 -3.12769 D63 3.13318 0.00001 0.00000 0.00023 0.00023 3.13341 D64 0.00360 -0.00001 0.00000 0.00096 0.00096 0.00456 D65 0.01292 -0.00001 0.00000 0.00070 0.00070 0.01363 D66 -3.10574 -0.00006 0.00000 0.00233 0.00233 -3.10342 D67 -3.14072 0.00001 0.00000 -0.00003 -0.00003 -3.14075 D68 0.02379 -0.00004 0.00000 0.00160 0.00160 0.02539 Item Value Threshold Converged? Maximum Force 0.003585 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.114229 0.001800 NO RMS Displacement 0.016203 0.001200 NO Predicted change in Energy=-3.414748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021908 0.062998 0.007307 2 6 0 0.003026 0.100759 1.436495 3 6 0 1.185244 0.210249 2.116647 4 6 0 2.412450 0.291047 1.399032 5 6 0 2.434174 0.259743 0.028604 6 6 0 1.222347 0.139702 -0.724551 7 6 0 1.190552 0.085952 -2.140899 8 6 0 -0.036725 -0.046360 -2.836053 9 6 0 -1.270956 -0.102843 -2.090524 10 6 0 -1.226260 -0.053549 -0.693285 11 1 0 -2.158023 -0.110016 -0.133858 12 6 0 -2.509858 -0.213185 -2.794385 13 6 0 -2.541160 -0.268738 -4.162105 14 6 0 -1.327689 -0.205278 -4.902990 15 6 0 -0.119060 -0.089936 -4.264665 16 1 0 0.787125 -0.007721 -4.856168 17 1 0 -1.362893 -0.236949 -5.988523 18 1 0 -3.488046 -0.352324 -4.687910 19 1 0 -3.429882 -0.249079 -2.215951 20 6 0 2.458990 -0.037297 -2.915348 21 8 0 3.424708 0.696956 -2.821479 22 1 0 2.466786 -0.867901 -3.654517 23 1 0 3.374250 0.346041 -0.501972 24 1 0 3.345220 0.385651 1.948343 25 1 0 1.193975 0.238489 3.202681 26 1 0 -0.942499 0.039008 1.969891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429904 0.000000 3 C 2.434792 1.368296 0.000000 4 C 2.813362 2.417216 1.423914 0.000000 5 C 2.464042 2.813879 2.433557 1.370958 0.000000 6 C 1.445569 2.481608 2.842316 2.439028 1.431844 7 C 2.466856 3.769375 4.259363 3.750495 2.506699 8 C 2.845500 4.275264 5.107669 4.903901 3.795431 9 C 2.447145 3.755575 4.881724 5.089168 4.283709 10 C 1.398168 2.463923 3.712231 4.211502 3.744069 11 H 2.147754 2.679658 4.042867 4.837337 4.609923 12 C 3.757080 4.930871 6.160463 6.485994 5.712826 13 C 4.882691 6.160660 7.316983 7.468458 6.526506 14 C 5.088030 6.484869 7.467449 7.345098 6.220006 15 C 4.275813 5.705655 6.520158 6.215397 5.007338 16 H 4.930814 6.342254 6.987571 6.469812 5.161909 17 H 6.151275 7.557161 8.508041 8.313121 7.132338 18 H 5.850783 7.064079 8.273942 8.501802 7.595579 19 H 4.080999 5.024700 6.346792 6.891494 6.299530 20 C 3.834948 4.998935 5.196602 4.327107 2.959003 21 O 4.503675 5.494879 5.444002 4.359145 3.048817 22 H 4.524282 5.738190 6.009250 5.185024 3.852016 23 H 3.445776 3.896533 3.415750 2.131174 1.082913 24 H 3.899908 3.393142 2.173612 1.086624 2.128674 25 H 3.423388 2.134652 1.086436 2.177290 3.407831 26 H 2.167902 1.087356 2.139662 3.412490 3.901185 6 7 8 9 10 6 C 0.000000 7 C 1.417724 0.000000 8 C 2.465425 1.416670 0.000000 9 C 2.853291 2.469252 1.443028 0.000000 10 C 2.456419 2.820643 2.450815 1.398822 0.000000 11 H 3.440665 3.908910 3.435959 2.148367 1.088270 12 C 4.282300 3.769557 2.479104 1.429151 2.467332 13 C 5.113471 4.258727 2.842545 2.435649 3.715909 14 C 4.907244 3.749067 2.442145 2.814903 4.213659 15 C 3.792692 2.501280 1.431647 2.460473 3.739247 16 H 4.157091 2.746673 2.181992 3.448701 4.624436 17 H 5.876626 4.629099 3.425364 3.901389 5.300175 18 H 6.175605 5.344963 3.928690 3.424054 4.600214 19 H 4.900883 4.633173 3.455306 2.167505 2.685646 20 C 2.521945 1.491273 2.496991 3.820619 4.303358 21 O 3.091606 2.414118 3.540374 4.819049 5.169522 22 H 3.338951 2.197646 2.759054 4.123361 4.803192 23 H 2.173202 2.742675 4.151706 4.929801 4.621793 24 H 3.422199 4.631880 5.874915 6.153060 5.298068 25 H 3.928577 5.345758 6.169446 5.848966 4.595799 26 H 3.457849 4.631491 4.891299 4.076147 2.679850 11 12 13 14 15 11 H 0.000000 12 C 2.685672 0.000000 13 C 4.049538 1.369206 0.000000 14 C 4.841813 2.417396 1.423183 0.000000 15 C 4.606663 2.809419 2.430856 1.371695 0.000000 16 H 5.566379 3.894004 3.409889 2.124538 1.085268 17 H 5.909776 3.393909 2.173736 1.086566 2.130826 18 H 4.750481 2.135802 1.086301 2.176010 3.405591 19 H 2.443783 1.087345 2.139563 3.411937 3.896679 20 C 5.390620 4.973432 5.158437 4.279939 2.910287 21 O 6.248311 6.004012 6.190430 5.266117 3.906440 22 H 5.861595 5.092688 5.069139 4.049172 2.768412 23 H 5.563232 6.339608 6.983310 6.463834 5.152781 24 H 5.904823 7.558704 8.509716 8.314207 7.129438 25 H 4.742345 7.063086 8.273366 8.500448 7.589017 26 H 2.434228 5.021806 6.344431 6.888000 6.290022 16 17 18 19 20 16 H 0.000000 17 H 2.440769 0.000000 18 H 4.292336 2.494229 0.000000 19 H 4.981180 4.301732 2.474798 0.000000 20 C 2.561794 4.908264 6.213570 5.934040 0.000000 21 O 3.404904 5.815795 7.236761 6.946010 1.216778 22 H 2.237215 4.529031 6.065784 6.101075 1.111906 23 H 5.077144 7.272046 8.068513 7.041883 2.609412 24 H 7.280107 9.249206 9.553951 7.977859 4.961832 25 H 8.072867 9.552060 9.194118 7.139982 6.253527 26 H 7.041936 7.974286 7.138576 4.877637 5.953277 21 22 23 24 25 21 O 0.000000 22 H 2.015030 0.000000 23 H 2.346444 3.497955 0.000000 24 H 4.780630 5.808191 2.450807 0.000000 25 H 6.440253 7.061538 4.299956 2.494570 0.000000 26 H 6.516334 6.639253 4.983844 4.301763 2.474688 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9631159 0.4449538 0.3059279 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7403492142 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002259 0.004556 0.002664 Rot= 0.999998 0.001054 0.000461 0.001446 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.841726384 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037488 0.000012188 -0.000004901 2 6 -0.000022752 -0.000006882 -0.000009994 3 6 0.000025314 0.000014860 -0.000006345 4 6 -0.000037081 -0.000016597 0.000028169 5 6 0.000071717 0.000025451 0.000005188 6 6 0.000269511 0.004711281 -0.000119690 7 6 0.000737640 -0.008744687 0.002151042 8 6 -0.000003902 0.000037576 -0.000047871 9 6 -0.000112956 -0.000008073 -0.000004504 10 6 -0.000007234 0.000010936 -0.000034221 11 1 -0.000002998 -0.000003990 0.000007782 12 6 0.000056758 0.000002546 0.000065359 13 6 0.000036818 -0.000008186 -0.000074366 14 6 -0.000057655 -0.000013400 -0.000025887 15 6 -0.000026679 0.000018612 0.000117009 16 1 -0.000051440 0.000018614 -0.000047976 17 1 0.000016816 0.000011265 0.000007587 18 1 -0.000014155 -0.000002492 0.000029037 19 1 -0.000016127 0.000001877 -0.000014029 20 6 -0.003287846 0.007285974 -0.006205619 21 8 0.002325678 -0.003404397 0.004144525 22 1 0.000093554 0.000050183 0.000041037 23 1 -0.000031635 0.000004221 -0.000001335 24 1 0.000001687 -0.000004032 -0.000003173 25 1 -0.000006985 0.000000047 -0.000000364 26 1 0.000006461 0.000007105 0.000003542 ------------------------------------------------------------------- Cartesian Forces: Max 0.008744687 RMS 0.001756267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006274285 RMS 0.000698489 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.31D-04 DEPred=-3.41D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.6864D+00 4.5728D-01 Trust test= 9.70D-01 RLast= 1.52D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01100 0.01356 0.01600 0.01677 0.01718 Eigenvalues --- 0.01827 0.01899 0.02017 0.02064 0.02081 Eigenvalues --- 0.02152 0.02160 0.02183 0.02209 0.02227 Eigenvalues --- 0.02406 0.02500 0.02541 0.02600 0.02651 Eigenvalues --- 0.02795 0.04567 0.12587 0.13077 0.13829 Eigenvalues --- 0.14083 0.14969 0.15223 0.15494 0.15779 Eigenvalues --- 0.15961 0.16004 0.19282 0.20210 0.20817 Eigenvalues --- 0.21439 0.21663 0.22186 0.22803 0.23660 Eigenvalues --- 0.24302 0.24691 0.26293 0.28856 0.31085 Eigenvalues --- 0.32527 0.33282 0.34468 0.35010 0.35139 Eigenvalues --- 0.35147 0.35189 0.35213 0.35281 0.35310 Eigenvalues --- 0.35958 0.36260 0.37738 0.38168 0.39207 Eigenvalues --- 0.40631 0.41665 0.43652 0.45374 0.47037 Eigenvalues --- 0.48634 0.49438 0.49828 0.50363 0.51153 Eigenvalues --- 0.867101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.25040012D-06 EMin= 1.10013024D-02 Quartic linear search produced a step of -0.00981. Iteration 1 RMS(Cart)= 0.00099702 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000150 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70213 -0.00001 0.00000 -0.00002 -0.00002 2.70211 R2 2.73173 -0.00002 -0.00000 -0.00007 -0.00007 2.73166 R3 2.64216 0.00005 0.00001 -0.00001 0.00000 2.64216 R4 2.58570 0.00001 0.00000 -0.00000 0.00000 2.58571 R5 2.05481 -0.00000 -0.00000 -0.00001 -0.00001 2.05479 R6 2.69081 -0.00001 0.00001 -0.00008 -0.00008 2.69073 R7 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R8 2.59074 0.00002 -0.00001 0.00006 0.00005 2.59079 R9 2.05342 -0.00000 -0.00000 0.00000 0.00000 2.05342 R10 2.70579 0.00003 0.00000 0.00008 0.00008 2.70588 R11 2.04641 -0.00003 0.00001 -0.00009 -0.00008 2.04633 R12 2.67911 0.00004 -0.00004 0.00038 0.00033 2.67944 R13 2.67712 0.00012 -0.00004 0.00028 0.00024 2.67736 R14 2.81810 -0.00001 0.00005 -0.00030 -0.00024 2.81786 R15 2.72693 0.00008 0.00000 0.00023 0.00023 2.72716 R16 2.70542 -0.00001 -0.00000 -0.00007 -0.00007 2.70535 R17 2.64339 0.00001 0.00001 -0.00012 -0.00011 2.64328 R18 2.70070 -0.00005 -0.00000 -0.00013 -0.00013 2.70058 R19 2.05653 0.00001 -0.00000 0.00002 0.00002 2.05655 R20 2.58742 0.00001 0.00000 0.00004 0.00004 2.58747 R21 2.05478 0.00001 0.00000 0.00001 0.00001 2.05480 R22 2.68943 -0.00005 0.00001 -0.00016 -0.00015 2.68927 R23 2.05281 -0.00000 0.00000 -0.00001 -0.00001 2.05280 R24 2.59213 0.00003 -0.00000 0.00008 0.00008 2.59221 R25 2.05331 -0.00001 -0.00000 -0.00002 -0.00002 2.05329 R26 2.05086 -0.00002 0.00001 -0.00002 -0.00001 2.05085 R27 2.29938 0.00011 -0.00002 0.00021 0.00019 2.29957 R28 2.10120 -0.00006 0.00001 -0.00022 -0.00020 2.10099 A1 2.08244 -0.00000 -0.00002 0.00014 0.00012 2.08256 A2 2.11537 -0.00001 0.00003 -0.00024 -0.00021 2.11515 A3 2.08536 0.00002 -0.00000 0.00010 0.00009 2.08546 A4 2.11065 -0.00000 0.00000 -0.00002 -0.00002 2.11063 A5 2.06421 0.00001 0.00000 0.00002 0.00002 2.06423 A6 2.10832 -0.00001 -0.00000 0.00000 -0.00000 2.10832 A7 2.09286 0.00001 0.00001 -0.00006 -0.00005 2.09281 A8 2.10124 -0.00001 -0.00001 -0.00001 -0.00002 2.10122 A9 2.08908 0.00000 -0.00001 0.00008 0.00007 2.08915 A10 2.11313 0.00000 -0.00001 0.00008 0.00007 2.11320 A11 2.08288 0.00000 0.00000 0.00003 0.00003 2.08291 A12 2.08715 -0.00001 0.00001 -0.00011 -0.00010 2.08704 A13 2.11099 -0.00003 -0.00000 -0.00001 -0.00001 2.11098 A14 2.09636 0.00003 -0.00001 0.00004 0.00003 2.09639 A15 2.07564 -0.00000 0.00001 -0.00003 -0.00002 2.07563 A16 2.05626 0.00002 0.00002 -0.00013 -0.00011 2.05616 A17 2.07655 -0.00008 -0.00002 0.00011 0.00009 2.07665 A18 2.15035 0.00006 -0.00001 0.00002 0.00002 2.15037 A19 2.10969 0.00014 0.00005 -0.00033 -0.00028 2.10941 A20 2.09772 -0.00008 -0.00002 -0.00011 -0.00013 2.09759 A21 2.06498 0.00017 0.00001 0.00077 0.00078 2.06576 A22 2.08415 -0.00012 -0.00002 0.00015 0.00013 2.08428 A23 2.14399 0.00019 -0.00001 0.00025 0.00024 2.14424 A24 2.05462 -0.00007 0.00003 -0.00040 -0.00037 2.05425 A25 2.07985 0.00000 -0.00000 -0.00002 -0.00002 2.07983 A26 2.08291 0.00003 -0.00002 0.00018 0.00016 2.08307 A27 2.12042 -0.00003 0.00002 -0.00016 -0.00014 2.12028 A28 2.13054 0.00005 -0.00000 0.00001 0.00001 2.13055 A29 2.07630 -0.00003 0.00000 -0.00005 -0.00005 2.07625 A30 2.07634 -0.00002 0.00000 0.00004 0.00004 2.07638 A31 2.11171 0.00001 0.00000 0.00008 0.00008 2.11179 A32 2.06467 0.00001 0.00000 0.00008 0.00008 2.06474 A33 2.10681 -0.00003 -0.00000 -0.00015 -0.00016 2.10665 A34 2.09291 -0.00001 0.00001 -0.00015 -0.00013 2.09278 A35 2.10198 -0.00003 -0.00001 -0.00016 -0.00017 2.10182 A36 2.08825 0.00004 -0.00000 0.00030 0.00030 2.08855 A37 2.10921 0.00000 -0.00001 0.00002 0.00001 2.10922 A38 2.08422 0.00002 0.00000 0.00019 0.00019 2.08441 A39 2.08968 -0.00002 0.00001 -0.00021 -0.00020 2.08948 A40 2.11484 0.00004 -0.00001 0.00026 0.00025 2.11509 A41 2.08696 0.00005 -0.00001 0.00028 0.00027 2.08723 A42 2.08112 -0.00009 0.00002 -0.00055 -0.00053 2.08060 A43 2.19585 0.00007 -0.00004 -0.00019 -0.00022 2.19563 A44 1.99647 0.00014 0.00001 0.00087 0.00089 1.99736 A45 2.09035 -0.00005 0.00002 -0.00070 -0.00066 2.08969 D1 0.00178 0.00004 0.00001 -0.00008 -0.00008 0.00171 D2 -3.13858 -0.00001 -0.00001 -0.00026 -0.00027 -3.13885 D3 3.13758 0.00015 0.00002 0.00004 0.00006 3.13764 D4 -0.00279 0.00010 0.00001 -0.00014 -0.00013 -0.00292 D5 -0.00674 -0.00007 -0.00002 0.00010 0.00008 -0.00666 D6 3.12890 -0.00016 -0.00001 0.00015 0.00015 3.12905 D7 3.14055 -0.00018 -0.00003 -0.00002 -0.00005 3.14050 D8 -0.00699 -0.00027 -0.00002 0.00003 0.00001 -0.00698 D9 -3.13259 -0.00032 -0.00004 -0.00048 -0.00052 -3.13311 D10 0.00647 -0.00006 -0.00001 -0.00044 -0.00045 0.00602 D11 0.00319 -0.00021 -0.00002 -0.00036 -0.00038 0.00281 D12 -3.14093 0.00005 0.00000 -0.00032 -0.00031 -3.14124 D13 0.00227 0.00001 0.00001 -0.00010 -0.00010 0.00218 D14 3.14123 -0.00002 -0.00000 -0.00001 -0.00002 3.14121 D15 -3.14058 0.00006 0.00002 0.00008 0.00010 -3.14048 D16 -0.00162 0.00004 0.00001 0.00017 0.00018 -0.00144 D17 -0.00119 -0.00003 -0.00001 0.00029 0.00027 -0.00091 D18 3.13325 -0.00001 -0.00001 0.00017 0.00016 3.13342 D19 -3.14016 -0.00000 -0.00000 0.00020 0.00019 -3.13996 D20 -0.00572 0.00002 -0.00000 0.00008 0.00008 -0.00564 D21 -0.00407 -0.00000 0.00000 -0.00027 -0.00027 -0.00434 D22 3.11612 0.00005 0.00001 -0.00016 -0.00015 3.11597 D23 -3.13849 -0.00003 0.00000 -0.00016 -0.00016 -3.13865 D24 -0.01831 0.00003 0.00001 -0.00005 -0.00003 -0.01834 D25 0.00792 0.00005 0.00001 0.00008 0.00009 0.00801 D26 -3.12745 0.00014 0.00000 0.00002 0.00002 -3.12743 D27 -3.11252 0.00000 -0.00000 -0.00003 -0.00003 -3.11255 D28 0.03530 0.00009 -0.00001 -0.00009 -0.00010 0.03520 D29 -0.00452 0.00075 0.00007 0.00080 0.00088 -0.00364 D30 -2.98611 -0.00094 -0.00020 -0.00176 -0.00196 -2.98807 D31 3.13078 0.00066 0.00008 0.00086 0.00094 3.13173 D32 0.14919 -0.00103 -0.00019 -0.00170 -0.00189 0.14729 D33 0.01948 -0.00076 -0.00008 -0.00130 -0.00138 0.01809 D34 3.12915 -0.00067 -0.00003 -0.00143 -0.00146 3.12769 D35 3.00400 0.00088 0.00019 0.00114 0.00132 3.00533 D36 -0.16951 0.00097 0.00024 0.00101 0.00125 -0.16826 D37 -0.94248 0.00627 0.00000 0.00000 0.00000 -0.94248 D38 2.23399 0.00079 -0.00084 0.00057 -0.00026 2.23372 D39 2.35506 0.00463 -0.00027 -0.00240 -0.00267 2.35239 D40 -0.75166 -0.00086 -0.00111 -0.00183 -0.00294 -0.75459 D41 -0.02303 0.00028 0.00003 0.00097 0.00100 -0.02203 D42 3.12294 0.00017 0.00003 0.00068 0.00071 3.12365 D43 -3.13433 0.00019 -0.00002 0.00108 0.00106 -3.13327 D44 0.01165 0.00008 -0.00002 0.00079 0.00077 0.01241 D45 -3.12989 -0.00015 -0.00003 -0.00047 -0.00051 -3.13040 D46 -0.01293 -0.00010 -0.00002 -0.00074 -0.00076 -0.01369 D47 -0.01971 -0.00006 0.00002 -0.00059 -0.00057 -0.02028 D48 3.09725 -0.00001 0.00004 -0.00086 -0.00082 3.09643 D49 0.01183 0.00021 0.00002 -0.00014 -0.00012 0.01171 D50 -3.12723 -0.00005 -0.00001 -0.00019 -0.00020 -3.12742 D51 -3.13424 0.00032 0.00002 0.00015 0.00018 -3.13406 D52 0.00989 0.00005 -0.00000 0.00011 0.00010 0.00999 D53 0.00246 -0.00005 0.00001 -0.00044 -0.00043 0.00203 D54 -3.13600 0.00001 0.00001 -0.00023 -0.00022 -3.13622 D55 -3.13465 -0.00015 0.00001 -0.00073 -0.00073 -3.13538 D56 0.01008 -0.00010 0.00001 -0.00052 -0.00052 0.00956 D57 -0.00912 -0.00001 0.00000 -0.00014 -0.00014 -0.00926 D58 -3.14130 0.00002 -0.00000 0.00009 0.00009 -3.14121 D59 3.12926 -0.00007 0.00000 -0.00036 -0.00035 3.12891 D60 -0.00292 -0.00003 -0.00000 -0.00012 -0.00012 -0.00304 D61 0.00116 0.00004 -0.00001 0.00036 0.00035 0.00151 D62 -3.12769 0.00002 -0.00001 0.00063 0.00062 -3.12707 D63 3.13341 0.00001 -0.00000 0.00012 0.00012 3.13353 D64 0.00456 -0.00001 -0.00001 0.00040 0.00039 0.00495 D65 0.01363 -0.00000 -0.00001 0.00002 0.00002 0.01364 D66 -3.10342 -0.00005 -0.00002 0.00028 0.00026 -3.10316 D67 -3.14075 0.00002 0.00000 -0.00025 -0.00025 -3.14100 D68 0.02539 -0.00003 -0.00002 0.00001 -0.00001 0.02539 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006331 0.001800 NO RMS Displacement 0.000997 0.001200 YES Predicted change in Energy=-6.864741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021746 0.062687 0.007097 2 6 0 0.002876 0.101383 1.436253 3 6 0 1.184985 0.210992 2.116580 4 6 0 2.412299 0.290848 1.399127 5 6 0 2.434307 0.258839 0.028691 6 6 0 1.222569 0.138645 -0.724666 7 6 0 1.191020 0.084139 -2.141167 8 6 0 -0.036562 -0.047161 -2.836235 9 6 0 -1.270880 -0.103532 -2.090603 10 6 0 -1.226129 -0.053922 -0.693434 11 1 0 -2.157869 -0.110113 -0.133920 12 6 0 -2.509871 -0.213717 -2.794197 13 6 0 -2.541583 -0.268752 -4.161952 14 6 0 -1.328325 -0.204717 -4.902983 15 6 0 -0.119537 -0.089754 -4.264802 16 1 0 0.786187 -0.006870 -4.856908 17 1 0 -1.363547 -0.235369 -5.988534 18 1 0 -3.488710 -0.352139 -4.687347 19 1 0 -3.429826 -0.249727 -2.215648 20 6 0 2.459741 -0.037345 -2.915182 21 8 0 3.424150 0.698786 -2.821254 22 1 0 2.470136 -0.868141 -3.653942 23 1 0 3.374469 0.344564 -0.501734 24 1 0 3.345042 0.385405 1.948493 25 1 0 1.193476 0.239960 3.202595 26 1 0 -0.942783 0.040431 1.969489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429893 0.000000 3 C 2.434771 1.368297 0.000000 4 C 2.813251 2.417146 1.423874 0.000000 5 C 2.463968 2.813872 2.433592 1.370986 0.000000 6 C 1.445533 2.481654 2.842415 2.439081 1.431888 7 C 2.467043 3.769605 4.259641 3.750724 2.506904 8 C 2.845491 4.275251 5.107758 4.904025 3.795607 9 C 2.447102 3.755418 4.881658 5.089161 4.283822 10 C 1.398170 2.463766 3.712119 4.211394 3.744072 11 H 2.147736 2.679365 4.042590 4.837090 4.609843 12 C 3.756915 4.930507 6.160200 6.485854 5.712871 13 C 4.882663 6.160453 7.316927 7.468581 6.526816 14 C 5.087979 6.484729 7.467516 7.345368 6.220426 15 C 4.275736 5.705572 6.520296 6.215717 5.007766 16 H 4.931140 6.342648 6.988279 6.470769 5.162944 17 H 6.151167 7.556983 8.508062 8.313330 7.132667 18 H 5.850617 7.063663 8.273690 8.501794 7.595817 19 H 4.080834 5.024252 6.346411 6.891244 6.299504 20 C 3.835036 4.999042 5.196663 4.327034 2.958845 21 O 4.503153 5.494394 5.443712 4.359113 3.048857 22 H 4.525386 5.739114 6.009581 5.184602 3.851384 23 H 3.445670 3.896482 3.415736 2.131180 1.082869 24 H 3.899799 3.393100 2.173597 1.086625 2.128637 25 H 3.423361 2.134641 1.086434 2.177295 3.407885 26 H 2.167899 1.087349 2.139655 3.412418 3.901171 6 7 8 9 10 6 C 0.000000 7 C 1.417901 0.000000 8 C 2.465494 1.416798 0.000000 9 C 2.853370 2.469560 1.443151 0.000000 10 C 2.456457 2.820922 2.450859 1.398765 0.000000 11 H 3.440672 3.909198 3.436046 2.148349 1.088280 12 C 4.282315 3.769848 2.479267 1.429085 2.467130 13 C 5.113683 4.259158 2.842844 2.435666 3.715802 14 C 4.907473 3.749421 2.442319 2.814785 4.213488 15 C 3.792885 2.501524 1.431609 2.460268 3.739050 16 H 4.157768 2.747257 2.182123 3.448668 4.624516 17 H 5.876751 4.629269 3.425391 3.901261 5.299990 18 H 6.175748 5.345394 3.928989 3.423982 4.599950 19 H 4.900882 4.633490 3.455488 2.167500 2.685471 20 C 2.521891 1.491145 2.497571 3.821236 4.303729 21 O 3.091343 2.413955 3.540225 4.818804 5.169070 22 H 3.339267 2.198059 2.761556 4.125998 4.805199 23 H 2.173195 2.742812 4.151925 4.929966 4.621802 24 H 3.422216 4.632051 5.875031 6.153056 5.297962 25 H 3.928675 5.346034 6.169513 5.848845 4.595639 26 H 3.457870 4.631686 4.891205 4.075870 2.679617 11 12 13 14 15 11 H 0.000000 12 C 2.685463 0.000000 13 C 4.049376 1.369230 0.000000 14 C 4.841596 2.417252 1.423103 0.000000 15 C 4.606451 2.809224 2.430828 1.371736 0.000000 16 H 5.566394 3.893785 3.409633 2.124247 1.085263 17 H 5.909581 3.393865 2.173772 1.086556 2.130732 18 H 4.750095 2.135721 1.086297 2.176119 3.405689 19 H 2.443554 1.087351 2.139494 3.411759 3.896490 20 C 5.391015 4.974213 5.159577 4.281216 2.911511 21 O 6.247801 6.003832 6.190604 5.266492 3.906833 22 H 5.863753 5.095871 5.072936 4.053214 2.772263 23 H 5.563164 6.339757 6.983769 6.464439 5.153387 24 H 5.904576 7.558575 8.509866 8.314525 7.129805 25 H 4.741983 7.062727 8.273210 8.500447 7.589119 26 H 2.433809 5.021260 6.343999 6.887641 6.289758 16 17 18 19 20 16 H 0.000000 17 H 2.440112 0.000000 18 H 4.292168 2.494603 0.000000 19 H 4.980964 4.301672 2.474520 0.000000 20 C 2.563594 4.909403 6.214800 5.934767 0.000000 21 O 3.405978 5.816043 7.237014 6.945748 1.216879 22 H 2.241563 4.532974 6.069764 6.104153 1.111798 23 H 5.078411 7.272558 8.068952 7.041954 2.609083 24 H 7.281148 9.249464 9.553979 7.977613 4.961634 25 H 8.073562 9.552024 9.193727 7.139473 6.253601 26 H 7.042107 7.973910 7.137879 4.876981 5.953422 21 22 23 24 25 21 O 0.000000 22 H 2.014639 0.000000 23 H 2.346937 3.496410 0.000000 24 H 4.780685 5.807247 2.450744 0.000000 25 H 6.439967 7.061858 4.299968 2.494626 0.000000 26 H 6.515731 6.640519 4.983785 4.301732 2.474665 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9630671 0.4449315 0.3059219 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7204125411 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000011 -0.000391 -0.000032 Rot= 1.000000 -0.000024 -0.000008 -0.000051 Ang= -0.01 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) = -652.841727009 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005789 0.000001467 -0.000004088 2 6 0.000004802 0.000002227 -0.000002131 3 6 0.000001413 -0.000001370 -0.000002847 4 6 0.000005333 -0.000000519 -0.000004897 5 6 0.000007081 -0.000007347 0.000011499 6 6 0.000314160 0.004685223 -0.000211863 7 6 0.000545686 -0.008561030 0.002306467 8 6 0.000018406 -0.000006128 -0.000031774 9 6 -0.000022596 -0.000005917 0.000008815 10 6 0.000002619 -0.000004286 -0.000003988 11 1 0.000001606 0.000000640 0.000001308 12 6 0.000017668 0.000007383 0.000013115 13 6 0.000008513 -0.000006447 -0.000019038 14 6 -0.000011266 0.000004640 -0.000018265 15 6 0.000010017 0.000001706 0.000047362 16 1 0.000007676 -0.000002219 -0.000008968 17 1 0.000003084 0.000000446 0.000002184 18 1 -0.000004168 -0.000003115 0.000007842 19 1 -0.000002639 0.000001213 -0.000001968 20 6 -0.003093922 0.007322243 -0.006254539 21 8 0.002210637 -0.003434436 0.004167794 22 1 -0.000018391 -0.000002007 -0.000002031 23 1 -0.000000968 0.000005944 -0.000004350 24 1 -0.000000655 0.000001078 0.000001793 25 1 -0.000000785 0.000000862 0.000000396 26 1 0.000002476 -0.000000253 0.000002172 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561030 RMS 0.001744480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006246534 RMS 0.000694431 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 52 out of 61 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= -6.25D-07 DEPred=-6.86D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 6.64D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.01124 0.01356 0.01611 0.01676 0.01709 Eigenvalues --- 0.01827 0.01898 0.02017 0.02063 0.02080 Eigenvalues --- 0.02152 0.02160 0.02185 0.02209 0.02232 Eigenvalues --- 0.02405 0.02503 0.02548 0.02604 0.02626 Eigenvalues --- 0.02794 0.04556 0.12419 0.13128 0.13931 Eigenvalues --- 0.14116 0.15021 0.15273 0.15512 0.15772 Eigenvalues --- 0.15963 0.15999 0.19477 0.20291 0.20936 Eigenvalues --- 0.21437 0.21535 0.22194 0.22828 0.23771 Eigenvalues --- 0.24289 0.24690 0.26764 0.28856 0.31062 Eigenvalues --- 0.32479 0.33290 0.34187 0.35007 0.35139 Eigenvalues --- 0.35147 0.35188 0.35207 0.35282 0.35299 Eigenvalues --- 0.35957 0.36260 0.37735 0.38160 0.39195 Eigenvalues --- 0.40598 0.41711 0.43830 0.45617 0.47712 Eigenvalues --- 0.48606 0.49701 0.50016 0.50352 0.51517 Eigenvalues --- 0.866721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.49871057D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92550 0.07450 Iteration 1 RMS(Cart)= 0.00012977 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70211 0.00000 0.00000 0.00000 0.00001 2.70211 R2 2.73166 -0.00002 0.00001 -0.00002 -0.00001 2.73165 R3 2.64216 0.00006 -0.00000 0.00000 0.00000 2.64216 R4 2.58571 0.00001 -0.00000 0.00000 0.00000 2.58571 R5 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R6 2.69073 0.00001 0.00001 -0.00001 -0.00000 2.69073 R7 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R8 2.59079 -0.00001 -0.00000 -0.00001 -0.00001 2.59077 R9 2.05342 0.00000 -0.00000 0.00000 0.00000 2.05342 R10 2.70588 -0.00000 -0.00001 0.00002 0.00002 2.70589 R11 2.04633 0.00000 0.00001 -0.00000 0.00000 2.04633 R12 2.67944 -0.00009 -0.00002 -0.00006 -0.00009 2.67936 R13 2.67736 -0.00008 -0.00002 -0.00001 -0.00003 2.67733 R14 2.81786 0.00000 0.00002 0.00001 0.00002 2.81788 R15 2.72716 -0.00000 -0.00002 0.00005 0.00003 2.72719 R16 2.70535 -0.00004 0.00001 -0.00007 -0.00006 2.70529 R17 2.64328 0.00006 0.00001 0.00000 0.00001 2.64329 R18 2.70058 -0.00001 0.00001 -0.00005 -0.00004 2.70054 R19 2.05655 -0.00000 -0.00000 0.00000 -0.00000 2.05655 R20 2.58747 0.00002 -0.00000 0.00004 0.00003 2.58750 R21 2.05480 0.00000 -0.00000 0.00001 0.00000 2.05480 R22 2.68927 0.00001 0.00001 -0.00002 -0.00001 2.68926 R23 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R24 2.59221 0.00001 -0.00001 0.00003 0.00002 2.59223 R25 2.05329 -0.00000 0.00000 -0.00001 -0.00001 2.05329 R26 2.05085 0.00001 0.00000 0.00002 0.00002 2.05087 R27 2.29957 -0.00000 -0.00001 -0.00000 -0.00001 2.29955 R28 2.10099 0.00000 0.00002 -0.00000 0.00001 2.10101 A1 2.08256 -0.00003 -0.00001 -0.00005 -0.00005 2.08251 A2 2.11515 0.00004 0.00002 0.00005 0.00006 2.11521 A3 2.08546 -0.00001 -0.00001 -0.00000 -0.00001 2.08545 A4 2.11063 -0.00000 0.00000 0.00001 0.00002 2.11065 A5 2.06423 0.00000 -0.00000 0.00002 0.00002 2.06425 A6 2.10832 -0.00000 0.00000 -0.00004 -0.00004 2.10828 A7 2.09281 0.00001 0.00000 0.00003 0.00003 2.09284 A8 2.10122 -0.00001 0.00000 -0.00002 -0.00002 2.10120 A9 2.08915 -0.00001 -0.00001 -0.00000 -0.00001 2.08914 A10 2.11320 -0.00001 -0.00001 -0.00003 -0.00003 2.11317 A11 2.08291 0.00000 -0.00000 0.00000 -0.00000 2.08291 A12 2.08704 0.00001 0.00001 0.00003 0.00003 2.08708 A13 2.11098 -0.00002 0.00000 -0.00000 -0.00000 2.11098 A14 2.09639 0.00002 -0.00000 0.00005 0.00005 2.09643 A15 2.07563 0.00001 0.00000 -0.00005 -0.00005 2.07558 A16 2.05616 0.00004 0.00001 0.00004 0.00005 2.05620 A17 2.07665 -0.00012 -0.00001 0.00002 0.00001 2.07666 A18 2.15037 0.00007 -0.00000 -0.00006 -0.00006 2.15031 A19 2.10941 0.00024 0.00002 0.00001 0.00003 2.10944 A20 2.09759 0.00002 0.00001 0.00005 0.00006 2.09765 A21 2.06576 -0.00004 -0.00006 -0.00006 -0.00012 2.06564 A22 2.08428 -0.00012 -0.00001 -0.00001 -0.00002 2.08426 A23 2.14424 0.00008 -0.00002 -0.00000 -0.00002 2.14421 A24 2.05425 0.00005 0.00003 0.00001 0.00004 2.05428 A25 2.07983 -0.00001 0.00000 -0.00001 -0.00001 2.07982 A26 2.08307 -0.00003 -0.00001 -0.00004 -0.00005 2.08302 A27 2.12028 0.00004 0.00001 0.00005 0.00006 2.12034 A28 2.13055 0.00003 -0.00000 -0.00000 -0.00000 2.13055 A29 2.07625 -0.00002 0.00000 -0.00001 -0.00001 2.07624 A30 2.07638 -0.00001 -0.00000 0.00001 0.00001 2.07639 A31 2.11179 -0.00000 -0.00001 0.00003 0.00002 2.11181 A32 2.06474 0.00000 -0.00001 0.00003 0.00003 2.06477 A33 2.10665 -0.00000 0.00001 -0.00006 -0.00005 2.10660 A34 2.09278 0.00001 0.00001 0.00001 0.00002 2.09280 A35 2.10182 -0.00001 0.00001 -0.00009 -0.00008 2.10174 A36 2.08855 0.00001 -0.00002 0.00008 0.00006 2.08861 A37 2.10922 -0.00001 -0.00000 -0.00004 -0.00004 2.10918 A38 2.08441 0.00001 -0.00001 0.00006 0.00005 2.08446 A39 2.08948 0.00000 0.00002 -0.00002 -0.00000 2.08948 A40 2.11509 -0.00002 -0.00002 0.00004 0.00002 2.11511 A41 2.08723 0.00001 -0.00002 0.00005 0.00003 2.08726 A42 2.08060 0.00001 0.00004 -0.00008 -0.00004 2.08055 A43 2.19563 0.00007 0.00002 0.00008 0.00009 2.19572 A44 1.99736 0.00003 -0.00007 -0.00010 -0.00017 1.99719 A45 2.08969 0.00007 0.00005 0.00003 0.00007 2.08976 D1 0.00171 0.00004 0.00001 -0.00004 -0.00003 0.00168 D2 -3.13885 -0.00001 0.00002 -0.00003 -0.00001 -3.13886 D3 3.13764 0.00015 -0.00000 -0.00003 -0.00004 3.13760 D4 -0.00292 0.00010 0.00001 -0.00003 -0.00002 -0.00293 D5 -0.00666 -0.00007 -0.00001 0.00001 0.00000 -0.00665 D6 3.12905 -0.00016 -0.00001 0.00002 0.00000 3.12905 D7 3.14050 -0.00017 0.00000 0.00000 0.00001 3.14051 D8 -0.00698 -0.00026 -0.00000 0.00001 0.00001 -0.00697 D9 -3.13311 -0.00031 0.00004 -0.00004 0.00000 -3.13311 D10 0.00602 -0.00005 0.00003 -0.00000 0.00003 0.00605 D11 0.00281 -0.00020 0.00003 -0.00003 -0.00001 0.00280 D12 -3.14124 0.00005 0.00002 -0.00000 0.00002 -3.14122 D13 0.00218 0.00001 0.00001 0.00004 0.00004 0.00222 D14 3.14121 -0.00002 0.00000 -0.00001 -0.00000 3.14121 D15 -3.14048 0.00006 -0.00001 0.00003 0.00002 -3.14046 D16 -0.00144 0.00003 -0.00001 -0.00001 -0.00003 -0.00147 D17 -0.00091 -0.00003 -0.00002 -0.00001 -0.00003 -0.00094 D18 3.13342 -0.00001 -0.00001 -0.00006 -0.00007 3.13334 D19 -3.13996 -0.00001 -0.00001 0.00004 0.00002 -3.13994 D20 -0.00564 0.00002 -0.00001 -0.00002 -0.00003 -0.00566 D21 -0.00434 0.00000 0.00002 -0.00002 -0.00000 -0.00434 D22 3.11597 0.00005 0.00001 -0.00015 -0.00013 3.11584 D23 -3.13865 -0.00002 0.00001 0.00003 0.00004 -3.13861 D24 -0.01834 0.00003 0.00000 -0.00009 -0.00009 -0.01843 D25 0.00801 0.00005 -0.00001 0.00002 0.00002 0.00803 D26 -3.12743 0.00014 -0.00000 0.00001 0.00001 -3.12741 D27 -3.11255 -0.00000 0.00000 0.00014 0.00014 -3.11240 D28 0.03520 0.00009 0.00001 0.00013 0.00014 0.03534 D29 -0.00364 0.00073 -0.00007 0.00002 -0.00005 -0.00369 D30 -2.98807 -0.00090 0.00015 0.00003 0.00017 -2.98790 D31 3.13173 0.00063 -0.00007 0.00003 -0.00004 3.13169 D32 0.14729 -0.00100 0.00014 0.00003 0.00018 0.14747 D33 0.01809 -0.00073 0.00010 -0.00003 0.00007 0.01816 D34 3.12769 -0.00063 0.00011 -0.00009 0.00002 3.12771 D35 3.00533 0.00087 -0.00010 -0.00003 -0.00013 3.00520 D36 -0.16826 0.00098 -0.00009 -0.00008 -0.00018 -0.16844 D37 -0.94248 0.00625 -0.00000 0.00000 0.00000 -0.94248 D38 2.23372 0.00081 0.00002 0.00007 0.00009 2.23381 D39 2.35239 0.00464 0.00020 0.00000 0.00020 2.35259 D40 -0.75459 -0.00080 0.00022 0.00006 0.00028 -0.75431 D41 -0.02203 0.00026 -0.00007 0.00001 -0.00006 -0.02209 D42 3.12365 0.00016 -0.00005 -0.00002 -0.00007 3.12358 D43 -3.13327 0.00016 -0.00008 0.00007 -0.00001 -3.13328 D44 0.01241 0.00006 -0.00006 0.00004 -0.00002 0.01239 D45 -3.13040 -0.00014 0.00004 0.00001 0.00004 -3.13035 D46 -0.01369 -0.00009 0.00006 0.00001 0.00006 -0.01362 D47 -0.02028 -0.00004 0.00004 -0.00005 -0.00000 -0.02028 D48 3.09643 0.00001 0.00006 -0.00005 0.00001 3.09645 D49 0.01171 0.00020 0.00001 0.00002 0.00003 0.01174 D50 -3.12742 -0.00005 0.00001 -0.00001 0.00000 -3.12742 D51 -3.13406 0.00030 -0.00001 0.00005 0.00004 -3.13402 D52 0.00999 0.00005 -0.00001 0.00002 0.00001 0.01000 D53 0.00203 -0.00004 0.00003 0.00005 0.00008 0.00211 D54 -3.13622 0.00001 0.00002 0.00002 0.00004 -3.13618 D55 -3.13538 -0.00014 0.00005 0.00002 0.00007 -3.13531 D56 0.00956 -0.00009 0.00004 -0.00001 0.00003 0.00959 D57 -0.00926 -0.00001 0.00001 -0.00012 -0.00011 -0.00937 D58 -3.14121 0.00002 -0.00001 -0.00006 -0.00007 -3.14127 D59 3.12891 -0.00006 0.00003 -0.00009 -0.00007 3.12884 D60 -0.00304 -0.00003 0.00001 -0.00003 -0.00002 -0.00306 D61 0.00151 0.00003 -0.00003 0.00011 0.00008 0.00160 D62 -3.12707 0.00001 -0.00005 0.00009 0.00004 -3.12703 D63 3.13353 0.00001 -0.00001 0.00005 0.00004 3.13357 D64 0.00495 -0.00002 -0.00003 0.00003 -0.00000 0.00495 D65 0.01364 -0.00001 -0.00000 -0.00003 -0.00003 0.01362 D66 -3.10316 -0.00006 -0.00002 -0.00003 -0.00005 -3.10320 D67 -3.14100 0.00002 0.00002 -0.00000 0.00002 -3.14098 D68 0.02539 -0.00003 0.00000 -0.00000 -0.00000 0.02538 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-4.097122D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4299 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4455 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3982 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4239 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.371 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4319 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4179 -DE/DX = -0.0001 ! ! R13 R(7,8) 1.4168 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.4911 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4432 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4316 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3988 -DE/DX = 0.0001 ! ! R18 R(9,12) 1.4291 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3692 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4231 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0863 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3717 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0853 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2169 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1118 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.322 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.1892 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.4879 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9303 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2718 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.7979 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9093 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.3913 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.6992 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0776 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3422 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.5789 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9502 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.1142 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.9246 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.809 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.983 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.207 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 120.8604 -DE/DX = 0.0002 ! ! A20 A(6,7,20) 120.1829 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.3596 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4205 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 122.8556 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.6997 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.1653 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.3511 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.4832 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.0716 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9604 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9678 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.9966 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.3011 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7019 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.9074 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.4253 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.665 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.8496 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4279 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.7183 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.1858 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.5897 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.2093 -DE/DX = 0.0 ! ! A43 A(7,20,21) 125.8002 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 114.4403 -DE/DX = 0.0 ! ! A45 A(21,20,22) 119.7304 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0978 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.8428 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7735 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.1672 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) -0.3813 -DE/DX = -0.0001 ! ! D6 D(2,1,6,7) 179.2813 -DE/DX = -0.0002 ! ! D7 D(10,1,6,5) 179.9374 -DE/DX = -0.0002 ! ! D8 D(10,1,6,7) -0.3999 -DE/DX = -0.0003 ! ! D9 D(2,1,10,9) -179.5142 -DE/DX = -0.0003 ! ! D10 D(2,1,10,11) 0.3449 -DE/DX = -0.0001 ! ! D11 D(6,1,10,9) 0.1609 -DE/DX = -0.0002 ! ! D12 D(6,1,10,11) -179.98 -DE/DX = 0.0001 ! ! D13 D(1,2,3,4) 0.1247 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9781 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.9362 -DE/DX = 0.0001 ! ! D16 D(26,2,3,25) -0.0827 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0522 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.5315 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.9067 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.3229 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2486 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.532 -DE/DX = 0.0001 ! ! D23 D(24,4,5,6) -179.8314 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.0508 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.459 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.1883 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) -178.3359 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 2.0168 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) -0.2086 -DE/DX = 0.0007 ! ! D30 D(1,6,7,20) -171.204 -DE/DX = -0.0009 ! ! D31 D(5,6,7,8) 179.4348 -DE/DX = 0.0006 ! ! D32 D(5,6,7,20) 8.4394 -DE/DX = -0.001 ! ! D33 D(6,7,8,9) 1.0367 -DE/DX = -0.0007 ! ! D34 D(6,7,8,15) 179.2036 -DE/DX = -0.0006 ! ! D35 D(20,7,8,9) 172.1926 -DE/DX = 0.0009 ! ! D36 D(20,7,8,15) -9.6406 -DE/DX = 0.001 ! ! D37 D(6,7,20,21) -54.0001 -DE/DX = 0.0062 ! ! D38 D(6,7,20,22) 127.9828 -DE/DX = 0.0008 ! ! D39 D(8,7,20,21) 134.7821 -DE/DX = 0.0046 ! ! D40 D(8,7,20,22) -43.235 -DE/DX = -0.0008 ! ! D41 D(7,8,9,10) -1.2622 -DE/DX = 0.0003 ! ! D42 D(7,8,9,12) 178.9721 -DE/DX = 0.0002 ! ! D43 D(15,8,9,10) -179.523 -DE/DX = 0.0002 ! ! D44 D(15,8,9,12) 0.7112 -DE/DX = 0.0001 ! ! D45 D(7,8,15,14) -179.3585 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) -0.7842 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) -1.1619 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 177.4124 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.6709 -DE/DX = 0.0002 ! ! D50 D(8,9,10,11) -179.1882 -DE/DX = -0.0001 ! ! D51 D(12,9,10,1) -179.5685 -DE/DX = 0.0003 ! ! D52 D(12,9,10,11) 0.5724 -DE/DX = 0.0001 ! ! D53 D(8,9,12,13) 0.1163 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.692 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.6439 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.5478 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) -0.5306 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.978 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.2731 -DE/DX = -0.0001 ! ! D60 D(19,12,13,18) -0.1742 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.0867 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.1678 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.5383 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.2838 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.7818 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -177.7979 -DE/DX = -0.0001 ! ! D67 D(17,14,15,8) -179.9659 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.4545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00769057 RMS(Int)= 0.00575896 Iteration 2 RMS(Cart)= 0.00016628 RMS(Int)= 0.00575676 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00575676 Iteration 1 RMS(Cart)= 0.00325289 RMS(Int)= 0.00245354 Iteration 2 RMS(Cart)= 0.00138309 RMS(Int)= 0.00273706 Iteration 3 RMS(Cart)= 0.00058905 RMS(Int)= 0.00300245 Iteration 4 RMS(Cart)= 0.00025107 RMS(Int)= 0.00313482 Iteration 5 RMS(Cart)= 0.00010705 RMS(Int)= 0.00319424 Iteration 6 RMS(Cart)= 0.00004565 RMS(Int)= 0.00322009 Iteration 7 RMS(Cart)= 0.00001947 RMS(Int)= 0.00323120 Iteration 8 RMS(Cart)= 0.00000830 RMS(Int)= 0.00323595 Iteration 9 RMS(Cart)= 0.00000354 RMS(Int)= 0.00323798 Iteration 10 RMS(Cart)= 0.00000151 RMS(Int)= 0.00323885 Iteration 11 RMS(Cart)= 0.00000064 RMS(Int)= 0.00323922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021096 0.058169 0.005733 2 6 0 0.004711 0.100989 1.434744 3 6 0 1.187193 0.216290 2.113638 4 6 0 2.413711 0.298268 1.394885 5 6 0 2.434663 0.262000 0.024532 6 6 0 1.222515 0.135180 -0.726950 7 6 0 1.188009 0.073102 -2.142581 8 6 0 -0.039086 -0.051702 -2.838755 9 6 0 -1.272517 -0.108987 -2.091843 10 6 0 -1.226063 -0.061359 -0.694207 11 1 0 -2.157330 -0.117449 -0.133898 12 6 0 -2.512243 -0.215942 -2.794578 13 6 0 -2.545288 -0.266302 -4.162561 14 6 0 -1.332730 -0.200266 -4.904692 15 6 0 -0.123167 -0.088724 -4.267313 16 1 0 0.782176 -0.005094 -4.859919 17 1 0 -1.369072 -0.227049 -5.990306 18 1 0 -3.493046 -0.347041 -4.687231 19 1 0 -3.431736 -0.252587 -2.215331 20 6 0 2.456609 -0.028412 -2.919712 21 8 0 3.445891 0.662440 -2.760576 22 1 0 2.474934 -0.854247 -3.663878 23 1 0 3.374018 0.348640 -0.507179 24 1 0 3.346589 0.397545 1.943191 25 1 0 1.196536 0.248653 3.199551 26 1 0 -0.940293 0.039304 1.969054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429885 0.000000 3 C 2.434795 1.368377 0.000000 4 C 2.813480 2.417393 1.423964 0.000000 5 C 2.464275 2.814123 2.433646 1.370993 0.000000 6 C 1.445449 2.481358 2.841965 2.438796 1.431821 7 C 2.465241 3.768054 4.258627 3.750561 2.507231 8 C 2.846666 4.276450 5.108990 4.905344 3.796875 9 C 2.448228 3.756623 4.882832 5.090324 4.284840 10 C 1.398625 2.464466 3.712801 4.212077 3.744605 11 H 2.147985 2.680070 4.043344 4.837811 4.610367 12 C 3.758017 4.931801 6.161431 6.486989 5.713815 13 C 4.883800 6.161754 7.318127 7.469646 6.527692 14 C 5.089150 6.485981 7.468633 7.346361 6.221269 15 C 4.276788 5.706645 6.521243 6.216590 5.008536 16 H 4.931918 6.343382 6.988816 6.471206 5.163324 17 H 6.152307 7.558191 8.509110 8.314232 7.133432 18 H 5.851713 7.064956 8.274889 8.502842 7.596668 19 H 4.081932 5.025657 6.347781 6.892485 6.300510 20 C 3.834677 4.998984 5.196721 4.327159 2.958614 21 O 4.476338 5.455058 5.390615 4.297193 2.989943 22 H 4.530862 5.745469 6.015315 5.188749 3.853829 23 H 3.445903 3.896746 3.415905 2.131332 1.082872 24 H 3.900028 3.393319 2.173682 1.086626 2.128669 25 H 3.423359 2.134666 1.086436 2.177337 3.407915 26 H 2.167927 1.087347 2.139725 3.412635 3.901421 6 7 8 9 10 6 C 0.000000 7 C 1.417412 0.000000 8 C 2.467040 1.416332 0.000000 9 C 2.854424 2.467776 1.443090 0.000000 10 C 2.456672 2.818442 2.451141 1.399218 0.000000 11 H 3.440768 3.906714 3.436209 2.148608 1.088279 12 C 4.283315 3.768357 2.478998 1.429055 2.467734 13 C 5.114778 4.258288 2.842457 2.435686 3.716427 14 C 4.908700 3.749415 2.442065 2.814974 4.214126 15 C 3.794096 2.501970 1.431509 2.460505 3.739547 16 H 4.158727 2.748589 2.182143 3.448884 4.624862 17 H 5.877963 4.629659 3.425184 3.901446 5.300620 18 H 6.176801 5.344533 3.928603 3.423953 4.600550 19 H 4.901806 4.631783 3.455298 2.167510 2.686146 20 C 2.521499 1.491168 2.497116 3.820764 4.303026 21 O 3.058928 2.413973 3.558255 4.827595 5.159547 22 H 3.342613 2.197838 2.764996 4.131596 4.810924 23 H 2.173207 2.743920 4.152806 4.930605 4.622102 24 H 3.422013 4.632306 5.876361 6.154202 5.298642 25 H 3.928226 5.345023 6.170747 5.850041 4.596352 26 H 3.457653 4.629941 4.892390 4.077162 2.680440 11 12 13 14 15 11 H 0.000000 12 C 2.686054 0.000000 13 C 4.050036 1.369308 0.000000 14 C 4.842242 2.417453 1.423171 0.000000 15 C 4.606926 2.809416 2.430880 1.371764 0.000000 16 H 5.566741 3.894007 3.409773 2.124364 1.085275 17 H 5.910236 3.394060 2.173863 1.086552 2.130756 18 H 4.750756 2.135719 1.086298 2.176189 3.405752 19 H 2.444328 1.087354 2.139552 3.411924 3.896680 20 C 5.390466 4.973963 5.159480 4.281211 2.911169 21 O 6.237287 6.022630 6.222728 5.308174 3.946223 22 H 5.870392 5.102455 5.079073 4.057784 2.774939 23 H 5.563488 6.340269 6.984135 6.464742 5.153658 24 H 5.905306 7.559678 8.510881 8.315462 7.130639 25 H 4.742819 7.064027 8.274486 8.501616 7.590092 26 H 2.434781 5.022785 6.345558 6.889106 6.290974 16 17 18 19 20 16 H 0.000000 17 H 2.440268 0.000000 18 H 4.292350 2.494729 0.000000 19 H 4.981180 4.301822 2.474463 0.000000 20 C 2.562942 4.909565 6.214824 5.934561 0.000000 21 O 3.456620 5.865681 7.271856 6.959621 1.217079 22 H 2.239867 4.536742 6.076289 6.111385 1.111810 23 H 5.078299 7.272757 8.069285 7.042553 2.608472 24 H 7.281527 9.250294 9.554972 7.978826 4.961989 25 H 8.074104 9.553121 9.195018 7.140945 6.253794 26 H 7.042993 7.975350 7.139463 4.878685 5.953450 21 22 23 24 25 21 O 0.000000 22 H 2.014709 0.000000 23 H 2.276276 3.495717 0.000000 24 H 4.712266 5.810851 2.451012 0.000000 25 H 6.383881 7.068051 4.300149 2.494662 0.000000 26 H 6.480456 6.647716 4.984045 4.301902 2.474669 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9676727 0.4443579 0.3059220 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9994359384 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002985 -0.000859 0.003839 Rot= 0.999999 0.000447 0.000641 0.001073 Ang= 0.15 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) = -652.842501649 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082679 -0.000252732 -0.000082493 2 6 -0.000079912 -0.000026334 -0.000009641 3 6 0.000075295 0.000109965 -0.000003928 4 6 -0.000437298 -0.000077339 0.000148339 5 6 0.000310049 -0.000058543 0.000255305 6 6 0.000331099 0.004224253 0.000261922 7 6 0.001375767 -0.004792804 -0.001344716 8 6 -0.000599729 -0.000557802 0.000542948 9 6 -0.000122348 -0.000227761 0.000080745 10 6 0.000185828 0.000208658 -0.000185221 11 1 -0.000009982 0.000019521 -0.000000207 12 6 -0.000053513 -0.000015072 0.000033216 13 6 -0.000003996 0.000044205 0.000027670 14 6 -0.000016389 -0.000007452 0.000088465 15 6 -0.000029046 0.000026294 0.000047537 16 1 -0.000038795 -0.000047536 0.000020427 17 1 -0.000001923 0.000006552 0.000001490 18 1 0.000003184 -0.000005368 0.000002923 19 1 -0.000019255 -0.000039107 -0.000017690 20 6 -0.000308359 0.000634813 0.001357315 21 8 0.001110823 -0.001320942 0.000911401 22 1 -0.001177629 0.002247961 -0.002414067 23 1 -0.000384948 -0.000019619 0.000252052 24 1 0.000001414 -0.000028734 -0.000001304 25 1 -0.000029688 0.000003417 0.000015271 26 1 0.000002031 -0.000048492 0.000012243 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792804 RMS 0.000912817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003833238 RMS 0.000554642 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01119 0.01356 0.01610 0.01675 0.01709 Eigenvalues --- 0.01827 0.01898 0.02017 0.02063 0.02080 Eigenvalues --- 0.02151 0.02160 0.02185 0.02209 0.02232 Eigenvalues --- 0.02405 0.02503 0.02548 0.02604 0.02627 Eigenvalues --- 0.02794 0.04555 0.12418 0.13128 0.13930 Eigenvalues --- 0.14120 0.15021 0.15273 0.15512 0.15772 Eigenvalues --- 0.15963 0.15999 0.19486 0.20297 0.20936 Eigenvalues --- 0.21442 0.21538 0.22195 0.22830 0.23772 Eigenvalues --- 0.24291 0.24691 0.26778 0.28859 0.31061 Eigenvalues --- 0.32481 0.33292 0.34191 0.35007 0.35139 Eigenvalues --- 0.35147 0.35188 0.35207 0.35282 0.35299 Eigenvalues --- 0.35957 0.36260 0.37735 0.38161 0.39195 Eigenvalues --- 0.40598 0.41711 0.43830 0.45615 0.47711 Eigenvalues --- 0.48608 0.49701 0.50018 0.50352 0.51532 Eigenvalues --- 0.866721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.27753014D-04 EMin= 1.11942320D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01514631 RMS(Int)= 0.00060151 Iteration 2 RMS(Cart)= 0.00060367 RMS(Int)= 0.00014127 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00014127 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70209 -0.00005 0.00000 -0.00019 -0.00019 2.70191 R2 2.73150 0.00049 0.00000 0.00018 0.00018 2.73168 R3 2.64302 -0.00034 0.00000 -0.00107 -0.00107 2.64194 R4 2.58586 -0.00030 0.00000 -0.00032 -0.00032 2.58554 R5 2.05479 0.00001 0.00000 0.00000 0.00000 2.05479 R6 2.69090 -0.00029 0.00000 -0.00089 -0.00090 2.69001 R7 2.05307 0.00002 0.00000 -0.00001 -0.00001 2.05306 R8 2.59080 0.00021 0.00000 0.00076 0.00076 2.59156 R9 2.05343 -0.00000 0.00000 0.00007 0.00007 2.05350 R10 2.70575 0.00024 0.00000 -0.00029 -0.00029 2.70546 R11 2.04633 -0.00046 0.00000 -0.00102 -0.00102 2.04531 R12 2.67852 0.00147 0.00000 0.00484 0.00485 2.68337 R13 2.67648 0.00069 0.00000 0.00472 0.00473 2.68121 R14 2.81790 -0.00035 0.00000 -0.00525 -0.00525 2.81265 R15 2.72705 -0.00006 0.00000 0.00005 0.00005 2.72710 R16 2.70516 -0.00004 0.00000 0.00070 0.00070 2.70586 R17 2.64414 -0.00064 0.00000 -0.00134 -0.00135 2.64279 R18 2.70052 0.00001 0.00000 0.00018 0.00018 2.70070 R19 2.05655 0.00001 0.00000 0.00009 0.00009 2.05664 R20 2.58762 -0.00015 0.00000 -0.00059 -0.00059 2.58703 R21 2.05480 0.00001 0.00000 -0.00003 -0.00003 2.05477 R22 2.68940 -0.00008 0.00000 -0.00068 -0.00069 2.68872 R23 2.05280 -0.00000 0.00000 -0.00005 -0.00005 2.05276 R24 2.59226 0.00001 0.00000 0.00028 0.00028 2.59254 R25 2.05329 -0.00000 0.00000 0.00006 0.00006 2.05335 R26 2.05087 -0.00005 0.00000 -0.00096 -0.00096 2.04992 R27 2.29995 0.00027 0.00000 0.00178 0.00178 2.30172 R28 2.10102 -0.00007 0.00000 -0.00142 -0.00142 2.09959 A1 2.08226 0.00037 0.00000 0.00256 0.00256 2.08482 A2 2.11560 -0.00079 0.00000 -0.00320 -0.00320 2.11240 A3 2.08532 0.00041 0.00000 0.00064 0.00064 2.08595 A4 2.11058 0.00006 0.00000 -0.00038 -0.00038 2.11019 A5 2.06429 -0.00002 0.00000 -0.00023 -0.00023 2.06405 A6 2.10832 -0.00004 0.00000 0.00062 0.00062 2.10894 A7 2.09296 -0.00016 0.00000 -0.00150 -0.00150 2.09146 A8 2.10114 0.00005 0.00000 0.00077 0.00077 2.10191 A9 2.08908 0.00011 0.00000 0.00073 0.00073 2.08981 A10 2.11316 0.00026 0.00000 0.00159 0.00159 2.11475 A11 2.08292 -0.00013 0.00000 -0.00036 -0.00036 2.08256 A12 2.08709 -0.00013 0.00000 -0.00124 -0.00124 2.08585 A13 2.11064 0.00012 0.00000 0.00045 0.00045 2.11109 A14 2.09663 -0.00009 0.00000 0.00065 0.00065 2.09727 A15 2.07574 -0.00003 0.00000 -0.00111 -0.00111 2.07463 A16 2.05674 -0.00066 0.00000 -0.00271 -0.00271 2.05403 A17 2.07484 -0.00038 0.00000 0.00159 0.00160 2.07644 A18 2.15157 0.00104 0.00000 0.00111 0.00110 2.15267 A19 2.11281 -0.00074 0.00000 -0.00501 -0.00504 2.10778 A20 2.09760 0.00144 0.00000 0.00379 0.00372 2.10132 A21 2.06566 -0.00059 0.00000 -0.00088 -0.00095 2.06471 A22 2.08244 0.00057 0.00000 0.00226 0.00227 2.08470 A23 2.14562 -0.00028 0.00000 0.00115 0.00114 2.14676 A24 2.05475 -0.00029 0.00000 -0.00352 -0.00353 2.05122 A25 2.07975 -0.00008 0.00000 0.00008 0.00008 2.07983 A26 2.08281 0.00025 0.00000 0.00273 0.00273 2.08554 A27 2.12062 -0.00017 0.00000 -0.00281 -0.00281 2.11781 A28 2.13104 0.00021 0.00000 0.00048 0.00047 2.13151 A29 2.07600 -0.00010 0.00000 -0.00023 -0.00023 2.07577 A30 2.07614 -0.00011 0.00000 -0.00024 -0.00024 2.07590 A31 2.11176 -0.00005 0.00000 -0.00012 -0.00012 2.11163 A32 2.06480 0.00005 0.00000 -0.00045 -0.00045 2.06435 A33 2.10662 -0.00000 0.00000 0.00057 0.00057 2.10719 A34 2.09288 -0.00008 0.00000 -0.00160 -0.00160 2.09129 A35 2.10170 0.00004 0.00000 0.00114 0.00114 2.10284 A36 2.08856 0.00004 0.00000 0.00045 0.00045 2.08901 A37 2.10918 0.00007 0.00000 0.00134 0.00133 2.11051 A38 2.08446 -0.00004 0.00000 -0.00039 -0.00039 2.08407 A39 2.08948 -0.00003 0.00000 -0.00096 -0.00096 2.08852 A40 2.11481 0.00011 0.00000 0.00113 0.00114 2.11595 A41 2.08740 -0.00005 0.00000 0.00145 0.00144 2.08884 A42 2.08073 -0.00006 0.00000 -0.00262 -0.00263 2.07810 A43 2.19534 0.00068 0.00000 0.00557 0.00460 2.19994 A44 1.99699 -0.00015 0.00000 0.00110 0.00013 1.99713 A45 2.08949 -0.00046 0.00000 -0.00269 -0.00366 2.08583 D1 0.00239 0.00002 0.00000 -0.00062 -0.00062 0.00177 D2 -3.13897 0.00000 0.00000 0.00022 0.00022 -3.13875 D3 3.14009 0.00010 0.00000 -0.00200 -0.00201 3.13809 D4 -0.00126 0.00008 0.00000 -0.00116 -0.00116 -0.00243 D5 -0.00781 0.00001 0.00000 0.00208 0.00208 -0.00573 D6 3.12637 -0.00014 0.00000 0.00070 0.00070 3.12708 D7 3.13760 -0.00007 0.00000 0.00345 0.00345 3.14106 D8 -0.01140 -0.00022 0.00000 0.00207 0.00208 -0.00932 D9 -3.13824 -0.00016 0.00000 0.00282 0.00282 -3.13542 D10 0.00516 -0.00003 0.00000 0.00035 0.00035 0.00551 D11 -0.00054 -0.00007 0.00000 0.00144 0.00144 0.00090 D12 -3.14033 0.00006 0.00000 -0.00103 -0.00103 -3.14136 D13 0.00237 -0.00003 0.00000 -0.00124 -0.00124 0.00113 D14 3.14089 -0.00001 0.00000 0.00008 0.00008 3.14098 D15 -3.13947 -0.00001 0.00000 -0.00210 -0.00210 -3.14157 D16 -0.00094 0.00001 0.00000 -0.00078 -0.00078 -0.00172 D17 -0.00150 0.00002 0.00000 0.00163 0.00163 0.00013 D18 3.13320 0.00004 0.00000 0.00178 0.00178 3.13498 D19 -3.14004 -0.00000 0.00000 0.00032 0.00032 -3.13972 D20 -0.00534 0.00001 0.00000 0.00047 0.00047 -0.00487 D21 -0.00426 0.00000 0.00000 -0.00011 -0.00010 -0.00437 D22 3.11677 0.00003 0.00000 -0.00069 -0.00069 3.11608 D23 -3.13895 -0.00001 0.00000 -0.00026 -0.00026 -3.13921 D24 -0.01791 0.00001 0.00000 -0.00085 -0.00085 -0.01876 D25 0.00880 -0.00002 0.00000 -0.00174 -0.00174 0.00706 D26 -3.12503 0.00015 0.00000 -0.00030 -0.00030 -3.12533 D27 -3.11247 -0.00005 0.00000 -0.00118 -0.00118 -3.11365 D28 0.03688 0.00012 0.00000 0.00026 0.00026 0.03714 D29 0.00855 0.00052 0.00000 -0.00483 -0.00481 0.00374 D30 -3.00305 -0.00047 0.00000 0.01439 0.01440 -2.98865 D31 -3.14088 0.00035 0.00000 -0.00630 -0.00629 3.13602 D32 0.13071 -0.00064 0.00000 0.01292 0.01292 0.14363 D33 0.00591 -0.00053 0.00000 0.00406 0.00404 0.00996 D34 3.11716 -0.00043 0.00000 -0.00037 -0.00040 3.11676 D35 3.01983 0.00060 0.00000 -0.01447 -0.01443 3.00540 D36 -0.15210 0.00069 0.00000 -0.01890 -0.01887 -0.17097 D37 -0.83776 0.00221 0.00000 0.00000 0.00000 -0.83776 D38 2.24728 0.00383 0.00000 0.08244 0.08241 2.32969 D39 2.43035 0.00126 0.00000 0.01902 0.01906 2.44942 D40 -0.76779 0.00288 0.00000 0.10146 0.10147 -0.66632 D41 -0.01770 0.00022 0.00000 -0.00051 -0.00051 -0.01821 D42 3.12632 0.00013 0.00000 -0.00058 -0.00058 3.12573 D43 -3.13052 0.00013 0.00000 0.00361 0.00361 -3.12691 D44 0.01349 0.00004 0.00000 0.00354 0.00354 0.01703 D45 -3.13271 -0.00012 0.00000 0.00159 0.00159 -3.13112 D46 -0.01515 -0.00007 0.00000 -0.00061 -0.00062 -0.01577 D47 -0.02100 -0.00001 0.00000 -0.00268 -0.00268 -0.02368 D48 3.09655 0.00004 0.00000 -0.00489 -0.00488 3.09167 D49 0.01513 0.00007 0.00000 -0.00224 -0.00224 0.01289 D50 -3.12827 -0.00005 0.00000 0.00023 0.00023 -3.12804 D51 -3.12894 0.00017 0.00000 -0.00216 -0.00216 -3.13110 D52 0.01085 0.00004 0.00000 0.00031 0.00031 0.01116 D53 0.00142 -0.00004 0.00000 -0.00232 -0.00233 -0.00091 D54 -3.13608 -0.00001 0.00000 -0.00180 -0.00181 -3.13788 D55 -3.13769 -0.00014 0.00000 -0.00240 -0.00241 -3.14010 D56 0.00800 -0.00010 0.00000 -0.00188 -0.00188 0.00611 D57 -0.00951 0.00001 0.00000 0.00008 0.00007 -0.00943 D58 -3.14097 0.00001 0.00000 0.00050 0.00050 -3.14047 D59 3.12789 -0.00002 0.00000 -0.00046 -0.00046 3.12743 D60 -0.00357 -0.00002 0.00000 -0.00004 -0.00004 -0.00361 D61 0.00214 0.00002 0.00000 0.00086 0.00086 0.00300 D62 -3.12690 -0.00001 0.00000 0.00178 0.00179 -3.12512 D63 3.13368 0.00001 0.00000 0.00045 0.00045 3.13412 D64 0.00464 -0.00001 0.00000 0.00137 0.00137 0.00601 D65 0.01352 -0.00001 0.00000 0.00053 0.00054 0.01406 D66 -3.10412 -0.00007 0.00000 0.00267 0.00267 -3.10145 D67 -3.14066 0.00001 0.00000 -0.00039 -0.00039 -3.14105 D68 0.02488 -0.00004 0.00000 0.00175 0.00175 0.02663 Item Value Threshold Converged? Maximum Force 0.003549 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.104359 0.001800 NO RMS Displacement 0.015012 0.001200 NO Predicted change in Energy=-3.201626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018203 0.062168 0.005703 2 6 0 0.001599 0.104640 1.434722 3 6 0 1.181421 0.218726 2.118096 4 6 0 2.409417 0.298052 1.402516 5 6 0 2.435707 0.262464 0.031835 6 6 0 1.226725 0.138784 -0.724964 7 6 0 1.196671 0.077721 -2.143308 8 6 0 -0.033491 -0.051839 -2.838299 9 6 0 -1.267279 -0.109584 -2.091961 10 6 0 -1.221876 -0.058545 -0.695126 11 1 0 -2.153573 -0.115234 -0.135499 12 6 0 -2.508402 -0.220419 -2.791820 13 6 0 -2.544289 -0.271548 -4.159390 14 6 0 -1.332672 -0.202391 -4.902078 15 6 0 -0.121988 -0.088183 -4.266978 16 1 0 0.779773 0.000042 -4.863441 17 1 0 -1.370123 -0.228032 -5.987714 18 1 0 -3.492369 -0.354774 -4.683034 19 1 0 -3.426205 -0.258845 -2.210047 20 6 0 2.461324 -0.042294 -2.918904 21 8 0 3.464277 0.631063 -2.763190 22 1 0 2.438201 -0.812745 -3.719102 23 1 0 3.376478 0.347743 -0.496481 24 1 0 3.341079 0.394736 1.953425 25 1 0 1.187454 0.250856 3.204035 26 1 0 -0.945769 0.042857 1.964820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429787 0.000000 3 C 2.434299 1.368208 0.000000 4 C 2.810706 2.415788 1.423490 0.000000 5 C 2.462210 2.813873 2.434673 1.371395 0.000000 6 C 1.445542 2.483212 2.844545 2.439323 1.431670 7 C 2.468686 3.772429 4.263764 3.753954 2.510097 8 C 2.846327 4.276029 5.110291 4.906601 3.799130 9 C 2.447424 3.754123 4.881445 5.088775 4.284978 10 C 1.398056 2.461661 3.710382 4.208748 3.742918 11 H 2.147373 2.675575 4.038861 4.832926 4.607835 12 C 3.755939 4.926401 6.157509 6.484305 5.714054 13 C 4.882671 6.157690 7.316291 7.469836 6.530841 14 C 5.087645 6.483022 7.468658 7.348577 6.225774 15 C 4.276586 5.706298 6.523975 6.220961 5.014434 16 H 4.934490 6.346917 6.996500 6.481263 5.174428 17 H 6.150850 7.555452 8.509649 8.317282 7.138620 18 H 5.850463 7.060157 8.272157 8.502422 7.599543 19 H 4.077631 5.016603 6.339646 6.885872 6.297603 20 C 3.835661 5.002589 5.203620 4.335113 2.966546 21 O 4.485318 5.467149 5.404481 4.310073 3.000998 22 H 4.546820 5.774125 6.059399 5.240770 3.902001 23 H 3.443487 3.895952 3.416275 2.131634 1.082331 24 H 3.897307 3.391951 2.173067 1.086665 2.128310 25 H 3.423235 2.134971 1.086431 2.177359 3.408977 26 H 2.167693 1.087349 2.139944 3.411537 3.901159 6 7 8 9 10 6 C 0.000000 7 C 1.419976 0.000000 8 C 2.467927 1.418836 0.000000 9 C 2.854895 2.471593 1.443118 0.000000 10 C 2.456721 2.822264 2.450612 1.398504 0.000000 11 H 3.440699 3.910584 3.435680 2.147858 1.088326 12 C 4.283934 3.773198 2.481081 1.429151 2.465254 13 C 5.117050 4.263960 2.845639 2.435415 3.714198 14 C 4.910722 3.753245 2.443301 2.812409 4.210868 15 C 3.796894 2.505267 1.431879 2.458221 3.737481 16 H 4.164854 2.752991 2.182954 3.447251 4.624379 17 H 5.880027 4.632642 3.425849 3.898910 5.297376 18 H 6.178978 5.350173 3.931750 3.424150 4.598510 19 H 4.900341 4.635592 3.456597 2.167299 2.682195 20 C 2.523964 1.488388 2.496134 3.819796 4.302490 21 O 3.066486 2.415052 3.564600 4.835983 5.168412 22 H 3.367186 2.194869 2.732041 4.107628 4.807225 23 H 2.171935 2.745270 4.155919 4.931449 4.620540 24 H 3.421954 4.634890 5.877735 6.152759 5.295361 25 H 3.930794 5.350154 6.171882 5.848351 4.593915 26 H 3.458883 4.633356 4.889905 4.072356 2.676160 11 12 13 14 15 11 H 0.000000 12 C 2.681979 0.000000 13 C 4.045836 1.368996 0.000000 14 C 4.837535 2.415751 1.422808 0.000000 15 C 4.604041 2.808656 2.431612 1.371915 0.000000 16 H 5.565181 3.892597 3.408642 2.122474 1.084769 17 H 5.905501 3.392562 2.173322 1.086585 2.130336 18 H 4.746560 2.136102 1.086271 2.176118 3.406411 19 H 2.438025 1.087336 2.139597 3.410732 3.895888 20 C 5.389799 4.974540 5.162123 4.284042 2.914260 21 O 6.246755 6.033136 6.234336 5.317914 3.954743 22 H 5.866269 5.067502 5.031098 3.998930 2.716565 23 H 5.561125 6.342176 6.989700 6.472096 5.161971 24 H 5.900412 7.557260 8.511638 8.318559 7.135787 25 H 4.738034 7.059159 8.271568 8.500914 7.592472 26 H 2.427987 5.013657 6.337197 6.882160 6.287376 16 17 18 19 20 16 H 0.000000 17 H 2.436814 0.000000 18 H 4.290645 2.494429 0.000000 19 H 4.979736 4.301068 2.475731 0.000000 20 C 2.571114 4.912441 6.217415 5.934001 0.000000 21 O 3.466382 5.874268 7.283721 6.969695 1.218020 22 H 2.172675 4.471221 6.025824 6.080732 1.111057 23 H 5.092555 7.281166 8.074764 7.041360 2.618735 24 H 7.292855 9.254456 9.555122 7.972314 4.970368 25 H 8.081663 9.552946 9.190941 7.131475 6.260916 26 H 7.043045 7.968454 7.130024 4.865501 5.955359 21 22 23 24 25 21 O 0.000000 22 H 2.012755 0.000000 23 H 2.286034 3.551392 0.000000 24 H 4.724138 5.869478 2.450612 0.000000 25 H 6.398145 7.115156 4.300585 2.494560 0.000000 26 H 6.492193 6.670104 4.983249 4.301280 2.475794 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9650199 0.4444222 0.3055604 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7365937164 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002449 0.003609 0.001978 Rot= 0.999999 0.001006 0.000355 0.001325 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.842814488 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025938 0.000004363 -0.000027429 2 6 0.000006912 0.000014893 -0.000039197 3 6 0.000053996 -0.000009742 -0.000015846 4 6 0.000026445 -0.000002891 0.000015446 5 6 -0.000001959 -0.000029030 -0.000007325 6 6 0.000186449 0.004202426 -0.000286268 7 6 0.000330177 -0.007900433 0.002036047 8 6 0.000101163 0.000000340 -0.000059837 9 6 -0.000080502 -0.000034900 0.000043057 10 6 -0.000006588 -0.000007978 -0.000007702 11 1 0.000006144 -0.000000630 -0.000002959 12 6 0.000066176 0.000040361 0.000055388 13 6 0.000025988 -0.000034661 -0.000066958 14 6 -0.000012131 0.000023002 -0.000049222 15 6 -0.000044318 0.000013337 0.000115324 16 1 -0.000000870 -0.000010500 -0.000043981 17 1 0.000015229 0.000010141 0.000004428 18 1 -0.000014444 -0.000012339 0.000031770 19 1 -0.000011283 0.000004304 -0.000009604 20 6 -0.002327348 0.007147694 -0.005239881 21 8 0.001718237 -0.003494603 0.003550949 22 1 -0.000038584 0.000039282 0.000041404 23 1 0.000022811 0.000023293 -0.000051920 24 1 -0.000000893 0.000005690 0.000004791 25 1 -0.000007539 0.000002169 -0.000000857 26 1 0.000012674 0.000006412 0.000010384 ------------------------------------------------------------------- Cartesian Forces: Max 0.007900433 RMS 0.001586253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005629072 RMS 0.000627600 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.13D-04 DEPred=-3.20D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.6864D+00 4.1223D-01 Trust test= 9.77D-01 RLast= 1.37D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01128 0.01357 0.01611 0.01677 0.01710 Eigenvalues --- 0.01827 0.01899 0.02018 0.02063 0.02080 Eigenvalues --- 0.02152 0.02160 0.02184 0.02209 0.02232 Eigenvalues --- 0.02406 0.02503 0.02547 0.02604 0.02630 Eigenvalues --- 0.02795 0.04540 0.12417 0.13129 0.13930 Eigenvalues --- 0.14117 0.15024 0.15276 0.15512 0.15773 Eigenvalues --- 0.15964 0.15999 0.19478 0.20291 0.20982 Eigenvalues --- 0.21461 0.21541 0.22195 0.22844 0.23783 Eigenvalues --- 0.24302 0.24692 0.26859 0.28861 0.31059 Eigenvalues --- 0.32476 0.33304 0.34217 0.35007 0.35139 Eigenvalues --- 0.35147 0.35188 0.35207 0.35282 0.35300 Eigenvalues --- 0.35957 0.36267 0.37736 0.38158 0.39195 Eigenvalues --- 0.40596 0.41716 0.43832 0.45627 0.47742 Eigenvalues --- 0.48631 0.49739 0.50077 0.50355 0.51658 Eigenvalues --- 0.866741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.19115843D-06 EMin= 1.12778654D-02 Quartic linear search produced a step of -0.00354. Iteration 1 RMS(Cart)= 0.00071448 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70191 -0.00000 0.00000 -0.00001 -0.00001 2.70190 R2 2.73168 -0.00009 -0.00000 -0.00019 -0.00019 2.73149 R3 2.64194 0.00005 0.00000 -0.00002 -0.00002 2.64193 R4 2.58554 0.00007 0.00000 0.00008 0.00009 2.58563 R5 2.05479 -0.00001 -0.00000 -0.00002 -0.00002 2.05477 R6 2.69001 -0.00001 0.00000 -0.00007 -0.00007 2.68994 R7 2.05306 -0.00000 0.00000 0.00001 0.00001 2.05306 R8 2.59156 -0.00002 -0.00000 -0.00004 -0.00004 2.59152 R9 2.05350 0.00000 -0.00000 0.00000 0.00000 2.05350 R10 2.70546 -0.00002 0.00000 0.00010 0.00011 2.70557 R11 2.04531 0.00005 0.00000 0.00005 0.00005 2.04536 R12 2.68337 -0.00029 -0.00002 -0.00033 -0.00035 2.68302 R13 2.68121 -0.00009 -0.00002 -0.00024 -0.00026 2.68095 R14 2.81265 0.00001 0.00002 0.00020 0.00022 2.81286 R15 2.72710 0.00007 -0.00000 0.00026 0.00026 2.72735 R16 2.70586 -0.00004 -0.00000 -0.00017 -0.00017 2.70569 R17 2.64279 0.00007 0.00000 0.00003 0.00003 2.64282 R18 2.70070 -0.00005 -0.00000 -0.00021 -0.00021 2.70049 R19 2.05664 -0.00001 -0.00000 -0.00002 -0.00002 2.05662 R20 2.58703 0.00005 0.00000 0.00015 0.00015 2.58718 R21 2.05477 0.00000 0.00000 0.00002 0.00002 2.05478 R22 2.68872 0.00000 0.00000 -0.00009 -0.00009 2.68863 R23 2.05276 -0.00000 0.00000 -0.00001 -0.00001 2.05275 R24 2.59254 0.00001 -0.00000 0.00004 0.00004 2.59258 R25 2.05335 -0.00001 -0.00000 -0.00002 -0.00002 2.05333 R26 2.04992 0.00002 0.00000 0.00009 0.00009 2.05001 R27 2.30172 -0.00006 -0.00001 -0.00010 -0.00010 2.30162 R28 2.09959 -0.00006 0.00001 -0.00016 -0.00016 2.09944 A1 2.08482 -0.00009 -0.00001 -0.00032 -0.00033 2.08449 A2 2.11240 0.00014 0.00001 0.00044 0.00045 2.11284 A3 2.08595 -0.00004 -0.00000 -0.00011 -0.00011 2.08584 A4 2.11019 0.00001 0.00000 0.00011 0.00011 2.11030 A5 2.06405 0.00001 0.00000 0.00012 0.00012 2.06417 A6 2.10894 -0.00002 -0.00000 -0.00023 -0.00023 2.10871 A7 2.09146 0.00003 0.00001 0.00018 0.00018 2.09164 A8 2.10191 -0.00002 -0.00000 -0.00018 -0.00019 2.10172 A9 2.08981 -0.00001 -0.00000 0.00001 0.00000 2.08982 A10 2.11475 -0.00005 -0.00001 -0.00027 -0.00027 2.11448 A11 2.08256 0.00002 0.00000 0.00007 0.00007 2.08263 A12 2.08585 0.00003 0.00000 0.00020 0.00020 2.08605 A13 2.11109 -0.00002 -0.00000 0.00003 0.00002 2.11112 A14 2.09727 0.00005 -0.00000 0.00018 0.00017 2.09745 A15 2.07463 -0.00002 0.00000 -0.00021 -0.00021 2.07442 A16 2.05403 0.00012 0.00001 0.00028 0.00029 2.05432 A17 2.07644 -0.00001 -0.00001 0.00025 0.00024 2.07669 A18 2.15267 -0.00011 -0.00000 -0.00052 -0.00053 2.15215 A19 2.10778 0.00023 0.00002 0.00005 0.00007 2.10785 A20 2.10132 -0.00027 -0.00001 -0.00086 -0.00087 2.10044 A21 2.06471 0.00023 0.00000 0.00075 0.00075 2.06547 A22 2.08470 -0.00017 -0.00001 -0.00019 -0.00019 2.08451 A23 2.14676 0.00015 -0.00000 0.00018 0.00018 2.14693 A24 2.05122 0.00002 0.00001 0.00000 0.00001 2.05124 A25 2.07983 0.00000 -0.00000 0.00010 0.00010 2.07993 A26 2.08554 -0.00004 -0.00001 -0.00018 -0.00019 2.08535 A27 2.11781 0.00003 0.00001 0.00008 0.00009 2.11790 A28 2.13151 -0.00001 -0.00000 -0.00010 -0.00010 2.13141 A29 2.07577 0.00000 0.00000 0.00008 0.00008 2.07585 A30 2.07590 0.00000 0.00000 0.00002 0.00002 2.07592 A31 2.11163 0.00002 0.00000 0.00015 0.00015 2.11178 A32 2.06435 0.00001 0.00000 0.00012 0.00012 2.06447 A33 2.10719 -0.00002 -0.00000 -0.00026 -0.00026 2.10693 A34 2.09129 0.00001 0.00001 0.00003 0.00003 2.09132 A35 2.10284 -0.00004 -0.00000 -0.00035 -0.00036 2.10248 A36 2.08901 0.00003 -0.00000 0.00032 0.00032 2.08933 A37 2.11051 -0.00003 -0.00000 -0.00018 -0.00019 2.11032 A38 2.08407 0.00003 0.00000 0.00027 0.00027 2.08435 A39 2.08852 -0.00000 0.00000 -0.00009 -0.00009 2.08844 A40 2.11595 0.00001 -0.00000 0.00018 0.00018 2.11613 A41 2.08884 0.00003 -0.00001 0.00012 0.00012 2.08896 A42 2.07810 -0.00004 0.00001 -0.00030 -0.00029 2.07781 A43 2.19994 -0.00007 -0.00002 -0.00038 -0.00039 2.19955 A44 1.99713 0.00005 -0.00000 -0.00006 -0.00006 1.99707 A45 2.08583 0.00013 0.00001 0.00042 0.00044 2.08627 D1 0.00177 0.00003 0.00000 -0.00032 -0.00031 0.00145 D2 -3.13875 -0.00001 -0.00000 -0.00026 -0.00026 -3.13901 D3 3.13809 0.00013 0.00001 -0.00027 -0.00027 3.13782 D4 -0.00243 0.00009 0.00000 -0.00022 -0.00021 -0.00264 D5 -0.00573 -0.00006 -0.00001 0.00012 0.00012 -0.00561 D6 3.12708 -0.00014 -0.00000 0.00021 0.00020 3.12728 D7 3.14106 -0.00016 -0.00001 0.00008 0.00007 3.14112 D8 -0.00932 -0.00024 -0.00001 0.00016 0.00016 -0.00917 D9 -3.13542 -0.00028 -0.00001 -0.00016 -0.00017 -3.13559 D10 0.00551 -0.00005 -0.00000 -0.00010 -0.00010 0.00541 D11 0.00090 -0.00018 -0.00001 -0.00012 -0.00013 0.00077 D12 -3.14136 0.00005 0.00000 -0.00006 -0.00006 -3.14141 D13 0.00113 0.00001 0.00000 0.00027 0.00028 0.00141 D14 3.14098 -0.00002 -0.00000 0.00003 0.00003 3.14101 D15 -3.14157 0.00006 0.00001 0.00022 0.00022 -3.14135 D16 -0.00172 0.00003 0.00000 -0.00002 -0.00002 -0.00174 D17 0.00013 -0.00003 -0.00001 -0.00004 -0.00004 0.00009 D18 3.13498 -0.00002 -0.00001 -0.00038 -0.00039 3.13459 D19 -3.13972 -0.00000 -0.00000 0.00020 0.00020 -3.13953 D20 -0.00487 0.00002 -0.00000 -0.00015 -0.00015 -0.00502 D21 -0.00437 0.00000 0.00000 -0.00016 -0.00016 -0.00452 D22 3.11608 0.00004 0.00000 -0.00074 -0.00074 3.11534 D23 -3.13921 -0.00001 0.00000 0.00019 0.00020 -3.13901 D24 -0.01876 0.00002 0.00000 -0.00039 -0.00038 -0.01915 D25 0.00706 0.00005 0.00001 0.00011 0.00011 0.00718 D26 -3.12533 0.00013 0.00000 0.00002 0.00002 -3.12531 D27 -3.11365 0.00001 0.00000 0.00068 0.00068 -3.11297 D28 0.03714 0.00009 -0.00000 0.00059 0.00059 0.03773 D29 0.00374 0.00066 0.00002 -0.00004 -0.00002 0.00371 D30 -2.98865 -0.00083 -0.00005 0.00036 0.00031 -2.98834 D31 3.13602 0.00058 0.00002 0.00005 0.00008 3.13609 D32 0.14363 -0.00091 -0.00005 0.00045 0.00041 0.14404 D33 0.00996 -0.00066 -0.00001 -0.00013 -0.00014 0.00982 D34 3.11676 -0.00057 0.00000 -0.00032 -0.00032 3.11645 D35 3.00540 0.00076 0.00005 -0.00065 -0.00060 3.00480 D36 -0.17097 0.00085 0.00007 -0.00084 -0.00078 -0.17175 D37 -0.83776 0.00563 -0.00000 0.00000 0.00000 -0.83776 D38 2.32969 0.00074 -0.00029 0.00079 0.00050 2.33019 D39 2.44942 0.00417 -0.00007 0.00044 0.00038 2.44979 D40 -0.66632 -0.00071 -0.00036 0.00123 0.00087 -0.66544 D41 -0.01821 0.00024 0.00000 0.00017 0.00017 -0.01804 D42 3.12573 0.00015 0.00000 -0.00011 -0.00010 3.12563 D43 -3.12691 0.00015 -0.00001 0.00035 0.00034 -3.12657 D44 0.01703 0.00006 -0.00001 0.00007 0.00006 0.01710 D45 -3.13112 -0.00012 -0.00001 0.00008 0.00007 -3.13105 D46 -0.01577 -0.00008 0.00000 0.00032 0.00032 -0.01545 D47 -0.02368 -0.00004 0.00001 -0.00012 -0.00011 -0.02379 D48 3.09167 0.00001 0.00002 0.00012 0.00014 3.09181 D49 0.01289 0.00018 0.00001 -0.00004 -0.00004 0.01285 D50 -3.12804 -0.00005 -0.00000 -0.00011 -0.00011 -3.12815 D51 -3.13110 0.00028 0.00001 0.00023 0.00024 -3.13085 D52 0.01116 0.00005 -0.00000 0.00017 0.00017 0.01133 D53 -0.00091 -0.00003 0.00001 0.00033 0.00034 -0.00057 D54 -3.13788 0.00001 0.00001 0.00007 0.00007 -3.13781 D55 -3.14010 -0.00012 0.00001 0.00005 0.00006 -3.14004 D56 0.00611 -0.00009 0.00001 -0.00021 -0.00021 0.00590 D57 -0.00943 -0.00002 -0.00000 -0.00069 -0.00069 -0.01012 D58 -3.14047 0.00001 -0.00000 -0.00039 -0.00039 -3.14087 D59 3.12743 -0.00006 0.00000 -0.00042 -0.00041 3.12702 D60 -0.00361 -0.00003 0.00000 -0.00012 -0.00012 -0.00373 D61 0.00300 0.00004 -0.00000 0.00065 0.00065 0.00364 D62 -3.12512 0.00002 -0.00001 0.00053 0.00052 -3.12459 D63 3.13412 0.00001 -0.00000 0.00035 0.00035 3.13447 D64 0.00601 -0.00001 -0.00000 0.00023 0.00022 0.00623 D65 0.01406 -0.00001 -0.00000 -0.00024 -0.00024 0.01382 D66 -3.10145 -0.00006 -0.00001 -0.00048 -0.00049 -3.10194 D67 -3.14105 0.00002 0.00000 -0.00011 -0.00011 -3.14116 D68 0.02663 -0.00003 -0.00001 -0.00036 -0.00036 0.02626 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004939 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-6.147178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018609 0.062066 0.005707 2 6 0 0.001825 0.104820 1.434705 3 6 0 1.181936 0.218742 2.117697 4 6 0 2.409792 0.297973 1.401934 5 6 0 2.435480 0.262387 0.031265 6 6 0 1.226144 0.138634 -0.725062 7 6 0 1.196257 0.077616 -2.143226 8 6 0 -0.033658 -0.051908 -2.838382 9 6 0 -1.267544 -0.109831 -2.091958 10 6 0 -1.222270 -0.058784 -0.695102 11 1 0 -2.153993 -0.115506 -0.135545 12 6 0 -2.508454 -0.220504 -2.791991 13 6 0 -2.544291 -0.271723 -4.159638 14 6 0 -1.332760 -0.201968 -4.902320 15 6 0 -0.122170 -0.087847 -4.266980 16 1 0 0.779570 0.000383 -4.863564 17 1 0 -1.369948 -0.227172 -5.987966 18 1 0 -3.492519 -0.355198 -4.682965 19 1 0 -3.426434 -0.259018 -2.210486 20 6 0 2.461747 -0.042815 -2.917611 21 8 0 3.464485 0.630458 -2.760576 22 1 0 2.438970 -0.812906 -3.718051 23 1 0 3.375890 0.348249 -0.497657 24 1 0 3.341563 0.394892 1.952618 25 1 0 1.188131 0.251031 3.203633 26 1 0 -0.945254 0.043347 1.965336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429784 0.000000 3 C 2.434411 1.368254 0.000000 4 C 2.811091 2.415924 1.423455 0.000000 5 C 2.462384 2.813743 2.434435 1.371371 0.000000 6 C 1.445440 2.482880 2.844230 2.439369 1.431726 7 C 2.468614 3.772135 4.263283 3.753582 2.509626 8 C 2.846412 4.276108 5.110151 4.906439 3.798723 9 C 2.447363 3.754295 4.881507 5.088849 4.284741 10 C 1.398047 2.461961 3.710669 4.209122 3.742979 11 H 2.147405 2.676150 4.039461 4.833523 4.608024 12 C 3.755834 4.926693 6.157675 6.484364 5.713707 13 C 4.882682 6.158017 7.316438 7.469844 6.530472 14 C 5.087774 6.483296 7.468690 7.348487 6.225393 15 C 4.276571 5.706287 6.523710 6.220634 5.013896 16 H 4.934643 6.346967 6.996255 6.480945 5.173977 17 H 6.150927 7.555662 8.509567 8.317021 7.138074 18 H 5.850282 7.060308 8.272179 8.502347 7.599115 19 H 4.077729 5.017246 6.340228 6.886316 6.297566 20 C 3.835226 5.001567 5.201985 4.333278 2.964744 21 O 4.484121 5.465044 5.401582 4.306903 2.998117 22 H 4.546608 5.773456 6.058084 5.239194 3.900467 23 H 3.443530 3.895843 3.416179 2.131741 1.082359 24 H 3.897691 3.392083 2.173077 1.086666 2.128413 25 H 3.423252 2.134902 1.086434 2.177332 3.408801 26 H 2.167756 1.087339 2.139840 3.411538 3.901022 6 7 8 9 10 6 C 0.000000 7 C 1.419791 0.000000 8 C 2.467697 1.418700 0.000000 9 C 2.854579 2.471453 1.443253 0.000000 10 C 2.456543 2.822222 2.450815 1.398522 0.000000 11 H 3.440558 3.910531 3.435869 2.147877 1.088315 12 C 4.283503 3.772885 2.480966 1.429039 2.465232 13 C 5.116726 4.263761 2.845578 2.435486 3.714309 14 C 4.910549 3.753225 2.443364 2.812628 4.211104 15 C 3.796635 2.505187 1.431789 2.458269 3.737563 16 H 4.164822 2.753150 2.182988 3.447408 4.624601 17 H 5.879768 4.632530 3.425824 3.899120 5.297601 18 H 6.178564 5.349974 3.931691 3.424038 4.598363 19 H 4.900112 4.635420 3.456599 2.167282 2.682316 20 C 2.523274 1.488503 2.496679 3.820184 4.302532 21 O 3.065189 2.414874 3.564924 4.836029 5.167873 22 H 3.366654 2.194866 2.732548 4.108130 4.807452 23 H 2.171879 2.744437 4.155013 4.930832 4.620360 24 H 3.422080 4.634537 5.877536 6.152821 5.295735 25 H 3.930486 5.349676 6.171749 5.848405 4.594143 26 H 3.458654 4.633306 4.890378 4.072956 2.676771 11 12 13 14 15 11 H 0.000000 12 C 2.682046 0.000000 13 C 4.045993 1.369075 0.000000 14 C 4.837773 2.415800 1.422761 0.000000 15 C 4.604110 2.808477 2.431460 1.371936 0.000000 16 H 5.565374 3.892468 3.408461 2.122354 1.084819 17 H 5.905763 3.392713 2.173442 1.086575 2.130294 18 H 4.746381 2.135956 1.086267 2.176271 3.406430 19 H 2.438253 1.087345 2.139517 3.410674 3.895719 20 C 5.389826 4.974963 5.162891 4.285170 2.915383 21 O 6.246163 6.033335 6.235118 5.319169 3.955921 22 H 5.866517 5.068089 5.031974 4.000210 2.717806 23 H 5.561097 6.341368 6.988777 6.471103 5.160853 24 H 5.901022 7.557296 8.511599 8.318396 7.135397 25 H 4.738592 7.059362 8.271759 8.500975 7.592219 26 H 2.428989 5.014517 6.338099 6.882954 6.287802 16 17 18 19 20 16 H 0.000000 17 H 2.436491 0.000000 18 H 4.290664 2.494940 0.000000 19 H 4.979617 4.301106 2.475232 0.000000 20 C 2.572610 4.913548 6.218307 5.934429 0.000000 21 O 3.468187 5.875655 7.284710 6.969830 1.217966 22 H 2.174223 4.472522 6.026866 6.081324 1.110974 23 H 5.091467 7.279944 8.073827 7.040892 2.616250 24 H 7.292447 9.254090 9.555013 7.972754 4.968379 25 H 8.081424 9.552902 9.190997 7.132113 6.259238 26 H 7.043489 7.969226 7.130730 4.866741 5.954683 21 22 23 24 25 21 O 0.000000 22 H 2.012894 0.000000 23 H 2.282169 3.549231 0.000000 24 H 4.720678 5.867703 2.450959 0.000000 25 H 6.395118 7.113808 4.300614 2.494594 0.000000 26 H 6.490358 6.669860 4.983130 4.301226 2.475448 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9653528 0.4444058 0.3055850 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7720987641 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000271 -0.000106 0.000191 Rot= 1.000000 0.000001 0.000030 0.000028 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) = -652.842814988 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000781 0.000008229 0.000015386 2 6 0.000000448 -0.000001824 -0.000002870 3 6 -0.000008172 -0.000003870 0.000006886 4 6 -0.000001481 0.000007041 -0.000011026 5 6 0.000007067 0.000000379 0.000018730 6 6 0.000287428 0.004215104 -0.000198388 7 6 0.000478176 -0.007943439 0.001986066 8 6 -0.000007646 -0.000002438 -0.000023589 9 6 0.000005643 0.000010187 0.000003142 10 6 -0.000000404 -0.000003792 0.000000255 11 1 -0.000000030 -0.000000778 0.000000557 12 6 -0.000004592 -0.000010512 -0.000013870 13 6 -0.000006712 0.000008650 0.000003746 14 6 0.000000796 -0.000004977 -0.000010751 15 6 0.000009282 -0.000004687 0.000024943 16 1 0.000003240 0.000002338 -0.000002929 17 1 -0.000002245 -0.000000411 0.000002476 18 1 -0.000002396 -0.000001583 0.000000805 19 1 0.000000361 -0.000001150 0.000001225 20 6 -0.002569158 0.007238136 -0.005286432 21 8 0.001818240 -0.003504859 0.003475092 22 1 0.000002501 -0.000000749 0.000003877 23 1 -0.000003761 -0.000003151 0.000004527 24 1 0.000000020 -0.000002145 -0.000002000 25 1 -0.000005148 0.000000479 0.000000776 26 1 -0.000002236 -0.000000179 0.000003364 ------------------------------------------------------------------- Cartesian Forces: Max 0.007943439 RMS 0.001600351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005621738 RMS 0.000624945 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 53 out of 61 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= -4.99D-07 DEPred=-6.15D-07 R= 8.12D-01 Trust test= 8.12D-01 RLast= 3.40D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.01143 0.01353 0.01610 0.01677 0.01709 Eigenvalues --- 0.01827 0.01900 0.02016 0.02065 0.02080 Eigenvalues --- 0.02152 0.02162 0.02190 0.02214 0.02232 Eigenvalues --- 0.02406 0.02507 0.02546 0.02607 0.02638 Eigenvalues --- 0.02796 0.04566 0.12383 0.13147 0.13881 Eigenvalues --- 0.14141 0.14906 0.15234 0.15509 0.15775 Eigenvalues --- 0.15970 0.16004 0.19492 0.20336 0.21149 Eigenvalues --- 0.21484 0.21724 0.22241 0.22756 0.23834 Eigenvalues --- 0.24399 0.24678 0.28525 0.29079 0.31105 Eigenvalues --- 0.32432 0.33307 0.34446 0.35009 0.35139 Eigenvalues --- 0.35153 0.35190 0.35205 0.35281 0.35298 Eigenvalues --- 0.35962 0.36343 0.37728 0.38136 0.39199 Eigenvalues --- 0.40570 0.41832 0.43848 0.45626 0.47711 Eigenvalues --- 0.48670 0.49802 0.50246 0.50365 0.54679 Eigenvalues --- 0.866911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.80152218D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83462 0.16538 Iteration 1 RMS(Cart)= 0.00016078 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70190 -0.00000 0.00000 -0.00001 -0.00001 2.70189 R2 2.73149 0.00001 0.00003 0.00001 0.00004 2.73153 R3 2.64193 0.00005 0.00000 -0.00000 0.00000 2.64193 R4 2.58563 -0.00000 -0.00001 0.00000 -0.00001 2.58561 R5 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R6 2.68994 0.00002 0.00001 0.00001 0.00002 2.68996 R7 2.05306 0.00000 -0.00000 0.00000 0.00000 2.05306 R8 2.59152 0.00000 0.00001 -0.00001 -0.00000 2.59151 R9 2.05350 -0.00000 -0.00000 -0.00000 -0.00000 2.05350 R10 2.70557 0.00000 -0.00002 0.00002 0.00000 2.70557 R11 2.04536 -0.00001 -0.00001 0.00001 0.00000 2.04536 R12 2.68302 -0.00002 0.00006 -0.00006 -0.00001 2.68301 R13 2.68095 -0.00004 0.00004 0.00001 0.00006 2.68101 R14 2.81286 0.00000 -0.00004 0.00002 -0.00001 2.81285 R15 2.72735 -0.00001 -0.00004 0.00003 -0.00001 2.72734 R16 2.70569 -0.00002 0.00003 -0.00005 -0.00002 2.70567 R17 2.64282 0.00005 -0.00001 0.00000 -0.00000 2.64282 R18 2.70049 0.00001 0.00003 -0.00001 0.00003 2.70052 R19 2.05662 0.00000 0.00000 -0.00000 0.00000 2.05662 R20 2.58718 0.00000 -0.00002 0.00001 -0.00002 2.58716 R21 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05479 R22 2.68863 0.00001 0.00001 0.00000 0.00002 2.68864 R23 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 R24 2.59258 0.00001 -0.00001 0.00002 0.00002 2.59260 R25 2.05333 -0.00000 0.00000 -0.00001 -0.00001 2.05332 R26 2.05001 0.00000 -0.00002 0.00002 0.00001 2.05002 R27 2.30162 0.00001 0.00002 -0.00001 0.00001 2.30163 R28 2.09944 -0.00000 0.00003 -0.00003 -0.00001 2.09943 A1 2.08449 -0.00000 0.00005 -0.00002 0.00004 2.08453 A2 2.11284 0.00000 -0.00007 0.00003 -0.00005 2.11280 A3 2.08584 -0.00000 0.00002 -0.00001 0.00001 2.08585 A4 2.11030 -0.00000 -0.00002 0.00001 -0.00001 2.11030 A5 2.06417 0.00000 -0.00002 0.00002 0.00001 2.06418 A6 2.10871 0.00000 0.00004 -0.00004 -0.00000 2.10871 A7 2.09164 0.00000 -0.00003 0.00001 -0.00002 2.09162 A8 2.10172 -0.00001 0.00003 -0.00004 -0.00001 2.10171 A9 2.08982 0.00000 -0.00000 0.00003 0.00003 2.08985 A10 2.11448 0.00001 0.00005 -0.00002 0.00003 2.11451 A11 2.08263 -0.00000 -0.00001 0.00001 0.00000 2.08263 A12 2.08605 -0.00001 -0.00003 0.00000 -0.00003 2.08602 A13 2.11112 -0.00002 -0.00000 0.00001 0.00000 2.11112 A14 2.09745 0.00001 -0.00003 0.00003 0.00000 2.09745 A15 2.07442 0.00001 0.00003 -0.00004 -0.00000 2.07442 A16 2.05432 0.00001 -0.00005 0.00001 -0.00004 2.05428 A17 2.07669 -0.00011 -0.00004 0.00003 -0.00001 2.07668 A18 2.15215 0.00010 0.00009 -0.00004 0.00005 2.15220 A19 2.10785 0.00018 -0.00001 -0.00000 -0.00001 2.10784 A20 2.10044 0.00007 0.00014 0.00008 0.00023 2.10067 A21 2.06547 -0.00007 -0.00012 -0.00007 -0.00020 2.06527 A22 2.08451 -0.00009 0.00003 -0.00001 0.00002 2.08453 A23 2.14693 0.00007 -0.00003 0.00003 -0.00000 2.14693 A24 2.05124 0.00003 -0.00000 -0.00001 -0.00002 2.05122 A25 2.07993 -0.00001 -0.00002 0.00001 -0.00001 2.07992 A26 2.08535 -0.00001 0.00003 -0.00002 0.00001 2.08536 A27 2.11790 0.00002 -0.00001 0.00001 -0.00000 2.11790 A28 2.13141 0.00003 0.00002 -0.00001 0.00001 2.13142 A29 2.07585 -0.00002 -0.00001 0.00000 -0.00001 2.07584 A30 2.07592 -0.00002 -0.00000 0.00000 0.00000 2.07593 A31 2.11178 -0.00000 -0.00002 0.00003 0.00000 2.11178 A32 2.06447 -0.00000 -0.00002 0.00000 -0.00002 2.06445 A33 2.10693 0.00000 0.00004 -0.00003 0.00001 2.10694 A34 2.09132 0.00000 -0.00001 -0.00001 -0.00002 2.09130 A35 2.10248 -0.00000 0.00006 -0.00005 0.00001 2.10249 A36 2.08933 0.00000 -0.00005 0.00006 0.00001 2.08934 A37 2.11032 -0.00000 0.00003 -0.00002 0.00001 2.11033 A38 2.08435 -0.00000 -0.00005 0.00002 -0.00002 2.08433 A39 2.08844 0.00000 0.00001 0.00000 0.00002 2.08845 A40 2.11613 -0.00001 -0.00003 0.00004 0.00001 2.11614 A41 2.08896 0.00001 -0.00002 0.00004 0.00002 2.08898 A42 2.07781 0.00001 0.00005 -0.00008 -0.00003 2.07778 A43 2.19955 0.00007 0.00006 0.00003 0.00009 2.19965 A44 1.99707 0.00002 0.00001 -0.00004 -0.00004 1.99703 A45 2.08627 0.00002 -0.00007 0.00002 -0.00006 2.08621 D1 0.00145 0.00004 0.00005 -0.00004 0.00001 0.00146 D2 -3.13901 -0.00001 0.00004 -0.00002 0.00002 -3.13898 D3 3.13782 0.00013 0.00004 -0.00013 -0.00009 3.13773 D4 -0.00264 0.00009 0.00004 -0.00011 -0.00007 -0.00271 D5 -0.00561 -0.00006 -0.00002 0.00004 0.00002 -0.00559 D6 3.12728 -0.00014 -0.00003 0.00005 0.00001 3.12730 D7 3.14112 -0.00015 -0.00001 0.00012 0.00011 3.14124 D8 -0.00917 -0.00024 -0.00003 0.00013 0.00011 -0.00906 D9 -3.13559 -0.00027 0.00003 0.00001 0.00004 -3.13555 D10 0.00541 -0.00005 0.00002 0.00001 0.00003 0.00544 D11 0.00077 -0.00018 0.00002 -0.00008 -0.00005 0.00072 D12 -3.14141 0.00005 0.00001 -0.00007 -0.00006 -3.14147 D13 0.00141 0.00001 -0.00005 0.00004 -0.00000 0.00141 D14 3.14101 -0.00002 -0.00001 -0.00001 -0.00001 3.14100 D15 -3.14135 0.00005 -0.00004 0.00002 -0.00002 -3.14136 D16 -0.00174 0.00003 0.00000 -0.00003 -0.00003 -0.00177 D17 0.00009 -0.00003 0.00001 -0.00004 -0.00003 0.00006 D18 3.13459 -0.00001 0.00006 0.00001 0.00007 3.13467 D19 -3.13953 -0.00001 -0.00003 0.00001 -0.00002 -3.13954 D20 -0.00502 0.00002 0.00002 0.00006 0.00009 -0.00494 D21 -0.00452 0.00001 0.00003 0.00003 0.00006 -0.00446 D22 3.11534 0.00005 0.00012 0.00000 0.00012 3.11546 D23 -3.13901 -0.00002 -0.00003 -0.00001 -0.00005 -3.13906 D24 -0.01915 0.00003 0.00006 -0.00005 0.00002 -0.01913 D25 0.00718 0.00004 -0.00002 -0.00003 -0.00005 0.00712 D26 -3.12531 0.00013 -0.00000 -0.00004 -0.00005 -3.12536 D27 -3.11297 -0.00001 -0.00011 -0.00000 -0.00011 -3.11309 D28 0.03773 0.00008 -0.00010 -0.00001 -0.00011 0.03762 D29 0.00371 0.00065 0.00000 -0.00011 -0.00010 0.00361 D30 -2.98834 -0.00081 -0.00005 -0.00016 -0.00021 -2.98855 D31 3.13609 0.00057 -0.00001 -0.00010 -0.00011 3.13598 D32 0.14404 -0.00090 -0.00007 -0.00015 -0.00022 0.14382 D33 0.00982 -0.00066 0.00002 0.00002 0.00005 0.00986 D34 3.11645 -0.00056 0.00005 0.00003 0.00008 3.11653 D35 3.00480 0.00079 0.00010 0.00009 0.00019 3.00499 D36 -0.17175 0.00089 0.00013 0.00009 0.00022 -0.17153 D37 -0.83776 0.00562 -0.00000 0.00000 0.00000 -0.83776 D38 2.33019 0.00072 -0.00008 -0.00002 -0.00011 2.33008 D39 2.44979 0.00417 -0.00006 -0.00005 -0.00012 2.44968 D40 -0.66544 -0.00073 -0.00014 -0.00008 -0.00023 -0.66567 D41 -0.01804 0.00024 -0.00003 0.00004 0.00001 -0.01803 D42 3.12563 0.00015 0.00002 0.00007 0.00009 3.12572 D43 -3.12657 0.00015 -0.00006 0.00003 -0.00002 -3.12659 D44 0.01710 0.00006 -0.00001 0.00007 0.00006 0.01715 D45 -3.13105 -0.00013 -0.00001 -0.00003 -0.00004 -3.13109 D46 -0.01545 -0.00008 -0.00005 -0.00004 -0.00009 -0.01554 D47 -0.02379 -0.00004 0.00002 -0.00002 -0.00001 -0.02380 D48 3.09181 0.00000 -0.00002 -0.00004 -0.00006 3.09175 D49 0.01285 0.00018 0.00001 -0.00001 -0.00000 0.01285 D50 -3.12815 -0.00005 0.00002 -0.00001 0.00001 -3.12814 D51 -3.13085 0.00027 -0.00004 -0.00004 -0.00009 -3.13094 D52 0.01133 0.00005 -0.00003 -0.00005 -0.00008 0.01126 D53 -0.00057 -0.00004 -0.00006 -0.00006 -0.00011 -0.00068 D54 -3.13781 0.00000 -0.00001 -0.00004 -0.00006 -3.13787 D55 -3.14004 -0.00013 -0.00001 -0.00002 -0.00003 -3.14007 D56 0.00590 -0.00009 0.00003 -0.00001 0.00003 0.00593 D57 -0.01012 -0.00000 0.00011 -0.00000 0.00011 -0.01001 D58 -3.14087 0.00002 0.00007 -0.00003 0.00003 -3.14084 D59 3.12702 -0.00005 0.00007 -0.00001 0.00006 3.12707 D60 -0.00373 -0.00003 0.00002 -0.00005 -0.00003 -0.00376 D61 0.00364 0.00003 -0.00011 0.00005 -0.00006 0.00358 D62 -3.12459 0.00001 -0.00009 0.00003 -0.00005 -3.12465 D63 3.13447 0.00001 -0.00006 0.00008 0.00002 3.13449 D64 0.00623 -0.00002 -0.00004 0.00007 0.00003 0.00626 D65 0.01382 -0.00000 0.00004 -0.00003 0.00001 0.01383 D66 -3.10194 -0.00005 0.00008 -0.00002 0.00006 -3.10188 D67 -3.14116 0.00002 0.00002 -0.00002 -0.00000 -3.14116 D68 0.02626 -0.00003 0.00006 -0.00001 0.00005 0.02632 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-4.147435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4298 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4454 -DE/DX = 0.0 ! ! R3 R(1,10) 1.398 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4235 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3714 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4317 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0824 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4198 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4187 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4885 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4433 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4318 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3985 -DE/DX = 0.0 ! ! R18 R(9,12) 1.429 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3691 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4228 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0863 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3719 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0848 -DE/DX = 0.0 ! ! R27 R(20,21) 1.218 -DE/DX = 0.0 ! ! R28 R(20,22) 1.111 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4326 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.057 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5097 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9114 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2684 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8202 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.8422 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.4199 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.7378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1507 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.326 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.522 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9582 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.1749 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.8554 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.7038 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9853 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.3089 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 120.7709 -DE/DX = 0.0002 ! ! A20 A(6,7,20) 120.3466 -DE/DX = 0.0001 ! ! A21 A(8,7,20) 118.3424 -DE/DX = -0.0001 ! ! A22 A(7,8,9) 119.4337 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 123.0102 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.5272 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.1714 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.4816 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.3468 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.1209 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9374 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9417 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.9961 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2855 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.718 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.8237 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.4634 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.71 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.9127 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4243 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.6586 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.2453 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.6885 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.0497 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.0252 -DE/DX = 0.0001 ! ! A44 A(7,20,22) 114.4236 -DE/DX = 0.0 ! ! A45 A(21,20,22) 119.5343 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0832 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.8518 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7838 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.1512 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) -0.3216 -DE/DX = -0.0001 ! ! D6 D(2,1,6,7) 179.18 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) 179.9731 -DE/DX = -0.0002 ! ! D8 D(10,1,6,7) -0.5253 -DE/DX = -0.0002 ! ! D9 D(2,1,10,9) -179.6561 -DE/DX = -0.0003 ! ! D10 D(2,1,10,11) 0.31 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.0443 -DE/DX = -0.0002 ! ! D12 D(6,1,10,11) -179.9896 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0808 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9668 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.9858 -DE/DX = 0.0001 ! ! D16 D(26,2,3,25) -0.0998 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0053 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.599 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.8815 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.2878 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2591 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.4959 -DE/DX = 0.0001 ! ! D23 D(24,4,5,6) -179.852 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.097 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.4111 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.0672 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) -178.3601 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 2.1616 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) 0.2128 -DE/DX = 0.0007 ! ! D30 D(1,6,7,20) -171.2192 -DE/DX = -0.0008 ! ! D31 D(5,6,7,8) 179.6848 -DE/DX = 0.0006 ! ! D32 D(5,6,7,20) 8.2528 -DE/DX = -0.0009 ! ! D33 D(6,7,8,9) 0.5625 -DE/DX = -0.0007 ! ! D34 D(6,7,8,15) 178.5592 -DE/DX = -0.0006 ! ! D35 D(20,7,8,9) 172.1626 -DE/DX = 0.0008 ! ! D36 D(20,7,8,15) -9.8407 -DE/DX = 0.0009 ! ! D37 D(6,7,20,21) -48.0001 -DE/DX = 0.0056 ! ! D38 D(6,7,20,22) 133.5099 -DE/DX = 0.0007 ! ! D39 D(8,7,20,21) 140.3629 -DE/DX = 0.0042 ! ! D40 D(8,7,20,22) -38.1272 -DE/DX = -0.0007 ! ! D41 D(7,8,9,10) -1.0336 -DE/DX = 0.0002 ! ! D42 D(7,8,9,12) 179.0853 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) -179.1393 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) 0.9796 -DE/DX = 0.0001 ! ! D45 D(7,8,15,14) -179.3959 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) -0.8851 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) -1.3633 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 177.1475 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.7365 -DE/DX = 0.0002 ! ! D50 D(8,9,10,11) -179.2296 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.3847 -DE/DX = 0.0003 ! ! D52 D(12,9,10,11) 0.6492 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.0324 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.7833 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -179.9108 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.3383 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) -0.5799 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9585 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.1649 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.2137 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.2087 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.0261 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.592 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.3572 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.7919 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -177.7282 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.975 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.5049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00755140 RMS(Int)= 0.00575789 Iteration 2 RMS(Cart)= 0.00016684 RMS(Int)= 0.00575577 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00575577 Iteration 1 RMS(Cart)= 0.00319341 RMS(Int)= 0.00245250 Iteration 2 RMS(Cart)= 0.00135760 RMS(Int)= 0.00273587 Iteration 3 RMS(Cart)= 0.00057810 RMS(Int)= 0.00300107 Iteration 4 RMS(Cart)= 0.00024635 RMS(Int)= 0.00313333 Iteration 5 RMS(Cart)= 0.00010501 RMS(Int)= 0.00319268 Iteration 6 RMS(Cart)= 0.00004477 RMS(Int)= 0.00321849 Iteration 7 RMS(Cart)= 0.00001909 RMS(Int)= 0.00322958 Iteration 8 RMS(Cart)= 0.00000814 RMS(Int)= 0.00323433 Iteration 9 RMS(Cart)= 0.00000347 RMS(Int)= 0.00323636 Iteration 10 RMS(Cart)= 0.00000148 RMS(Int)= 0.00323722 Iteration 11 RMS(Cart)= 0.00000063 RMS(Int)= 0.00323759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017853 0.057613 0.004480 2 6 0 0.003506 0.104296 1.433327 3 6 0 1.183850 0.224028 2.115060 4 6 0 2.410977 0.305638 1.398118 5 6 0 2.435847 0.265926 0.027536 6 6 0 1.226262 0.135496 -0.727129 7 6 0 1.193622 0.067091 -2.144463 8 6 0 -0.035861 -0.056061 -2.840721 9 6 0 -1.268879 -0.115256 -2.093111 10 6 0 -1.222016 -0.066318 -0.695800 11 1 0 -2.153292 -0.123209 -0.135516 12 6 0 -2.510532 -0.223024 -2.792292 13 6 0 -2.547691 -0.269318 -4.160129 14 6 0 -1.336826 -0.197246 -4.903834 15 6 0 -0.125487 -0.086314 -4.269306 16 1 0 0.775838 0.003012 -4.866359 17 1 0 -1.375154 -0.218472 -5.989523 18 1 0 -3.496484 -0.350304 -4.682827 19 1 0 -3.428000 -0.262528 -2.210044 20 6 0 2.458908 -0.032643 -2.922122 21 8 0 3.483541 0.589455 -2.705184 22 1 0 2.443496 -0.797783 -3.727470 23 1 0 3.375574 0.352669 -0.502459 24 1 0 3.342819 0.407235 1.947837 25 1 0 1.190734 0.259579 3.200891 26 1 0 -0.943012 0.041855 1.964855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429769 0.000000 3 C 2.434406 1.368323 0.000000 4 C 2.811220 2.416132 1.423554 0.000000 5 C 2.462635 2.814011 2.434546 1.371384 0.000000 6 C 1.445385 2.482675 2.843884 2.439093 1.431652 7 C 2.466925 3.770722 4.262425 3.753498 2.510028 8 C 2.847527 4.277236 5.111351 4.907708 3.799988 9 C 2.448436 3.755387 4.882592 5.089909 4.285725 10 C 1.398484 2.462559 3.711257 4.209689 3.743469 11 H 2.147649 2.676715 4.040072 4.834097 4.608494 12 C 3.756879 4.927817 6.158768 6.485389 5.714645 13 C 4.883741 6.159135 7.317499 7.470815 6.531361 14 C 5.088830 6.484369 7.469683 7.349390 6.226235 15 C 4.277563 5.707276 6.524631 6.221493 5.014714 16 H 4.935382 6.347661 6.996823 6.481430 5.174452 17 H 6.151956 7.556692 8.510498 8.317856 7.138863 18 H 5.851335 7.061440 8.273250 8.503308 7.599988 19 H 4.078690 5.018361 6.341327 6.887329 6.298471 20 C 3.835034 5.001769 5.202390 4.333729 2.964820 21 O 4.459248 5.428932 5.353211 4.250651 2.944501 22 H 4.551636 5.779371 6.063494 5.243115 3.902768 23 H 3.443747 3.896126 3.416374 2.131866 1.082361 24 H 3.897818 3.392271 2.173171 1.086666 2.128409 25 H 3.423232 2.134925 1.086434 2.177407 3.408890 26 H 2.167772 1.087344 2.139928 3.411746 3.901295 6 7 8 9 10 6 C 0.000000 7 C 1.419360 0.000000 8 C 2.469194 1.418297 0.000000 9 C 2.855611 2.469777 1.443176 0.000000 10 C 2.456781 2.819881 2.451072 1.398953 0.000000 11 H 3.440686 3.908186 3.436009 2.148122 1.088316 12 C 4.284514 3.771552 2.480770 1.429045 2.465788 13 C 5.117820 4.263038 2.845278 2.435499 3.714862 14 C 4.911722 3.753288 2.443130 2.812740 4.211636 15 C 3.797821 2.505701 1.431714 2.458457 3.738011 16 H 4.165773 2.754517 2.183015 3.447573 4.624910 17 H 5.880940 4.632994 3.425645 3.899228 5.298123 18 H 6.179634 5.349262 3.931393 3.424047 4.598939 19 H 4.900981 4.633825 3.456442 2.167294 2.682872 20 C 2.523031 1.488506 2.496206 3.819749 4.301958 21 O 3.035472 2.414747 3.580677 4.843216 5.158481 22 H 3.369676 2.194562 2.735632 4.113235 4.812695 23 H 2.171908 2.745660 4.156010 4.931539 4.620689 24 H 3.421856 4.634832 5.878810 6.153862 5.296299 25 H 3.930139 5.348820 6.172944 5.849500 4.594754 26 H 3.458510 4.631667 4.891428 4.074059 2.677429 11 12 13 14 15 11 H 0.000000 12 C 2.682545 0.000000 13 C 4.046531 1.369124 0.000000 14 C 4.838281 2.415959 1.422844 0.000000 15 C 4.604517 2.808683 2.431559 1.371960 0.000000 16 H 5.565664 3.892695 3.408632 2.122466 1.084822 17 H 5.906266 3.392844 2.173502 1.086573 2.130324 18 H 4.746976 2.135983 1.086269 2.176326 3.406510 19 H 2.438844 1.087346 2.139584 3.410832 3.895921 20 C 5.389412 4.974780 5.162819 4.285076 2.914941 21 O 6.235781 6.049514 6.263394 5.356202 3.991018 22 H 5.872618 5.074179 5.037699 4.004412 2.720192 23 H 5.561427 6.342003 6.989312 6.471571 5.161325 24 H 5.901607 7.558291 8.512525 8.319247 7.136218 25 H 4.739266 7.060490 8.272857 8.501989 7.593150 26 H 2.429728 5.015748 6.339341 6.884123 6.288842 16 17 18 19 20 16 H 0.000000 17 H 2.436662 0.000000 18 H 4.290834 2.494971 0.000000 19 H 4.979837 4.301230 2.475288 0.000000 20 C 2.571780 4.913604 6.218334 5.934272 0.000000 21 O 3.513722 5.920012 7.315393 6.981435 1.218171 22 H 2.172423 4.475999 6.032935 6.087983 1.110974 23 H 5.091612 7.280350 8.074332 7.041515 2.616011 24 H 7.292877 9.254862 9.555922 7.973741 4.969034 25 H 8.081985 9.553849 9.192115 7.133268 6.259788 26 H 7.044248 7.970360 7.132018 4.868018 5.954926 21 22 23 24 25 21 O 0.000000 22 H 2.012757 0.000000 23 H 2.218045 3.548663 0.000000 24 H 4.658714 5.871112 2.451122 0.000000 25 H 6.344092 7.119663 4.300813 2.494677 0.000000 26 H 6.457824 6.676525 4.983415 4.301411 2.475492 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9698212 0.4438469 0.3055839 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0451067739 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002828 -0.000449 0.003493 Rot= 0.999999 0.000534 0.000596 0.001187 Ang= 0.16 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) = -652.843459810 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070463 -0.000238539 -0.000057728 2 6 -0.000095558 -0.000026833 -0.000033355 3 6 0.000102893 0.000108548 0.000008459 4 6 -0.000474224 -0.000070266 0.000186158 5 6 0.000302716 -0.000057153 0.000308879 6 6 0.000221832 0.003680730 0.000231736 7 6 0.001306850 -0.003922437 -0.001340727 8 6 -0.000537932 -0.000458415 0.000468392 9 6 -0.000112335 -0.000238860 0.000099300 10 6 0.000175708 0.000204705 -0.000181994 11 1 -0.000011383 0.000018493 -0.000001554 12 6 -0.000051361 -0.000019743 0.000022099 13 6 -0.000008105 0.000042694 0.000028826 14 6 -0.000011544 -0.000004326 0.000096905 15 6 -0.000028343 0.000016015 0.000007801 16 1 -0.000056773 -0.000047129 0.000029273 17 1 -0.000001800 0.000009515 0.000001271 18 1 0.000003138 -0.000006355 0.000002794 19 1 -0.000016640 -0.000041343 -0.000015202 20 6 -0.000094764 -0.000260454 0.001908894 21 8 0.000908686 -0.001028682 0.000137664 22 1 -0.001010932 0.002448343 -0.002207152 23 1 -0.000412584 -0.000036381 0.000266798 24 1 0.000002991 -0.000028869 0.000001307 25 1 -0.000031396 0.000001883 0.000016860 26 1 0.000001323 -0.000045139 0.000014295 ------------------------------------------------------------------- Cartesian Forces: Max 0.003922437 RMS 0.000814798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003703233 RMS 0.000547794 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01138 0.01352 0.01609 0.01677 0.01709 Eigenvalues --- 0.01827 0.01900 0.02016 0.02065 0.02080 Eigenvalues --- 0.02152 0.02162 0.02190 0.02214 0.02232 Eigenvalues --- 0.02406 0.02507 0.02546 0.02607 0.02639 Eigenvalues --- 0.02796 0.04568 0.12382 0.13147 0.13881 Eigenvalues --- 0.14144 0.14907 0.15234 0.15509 0.15775 Eigenvalues --- 0.15971 0.16004 0.19499 0.20341 0.21150 Eigenvalues --- 0.21484 0.21729 0.22242 0.22759 0.23835 Eigenvalues --- 0.24399 0.24677 0.28516 0.29084 0.31105 Eigenvalues --- 0.32434 0.33310 0.34447 0.35009 0.35139 Eigenvalues --- 0.35153 0.35190 0.35205 0.35281 0.35298 Eigenvalues --- 0.35962 0.36343 0.37728 0.38137 0.39199 Eigenvalues --- 0.40570 0.41831 0.43847 0.45625 0.47711 Eigenvalues --- 0.48670 0.49802 0.50247 0.50365 0.54680 Eigenvalues --- 0.866911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.04472007D-04 EMin= 1.13849287D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01451869 RMS(Int)= 0.00055648 Iteration 2 RMS(Cart)= 0.00055760 RMS(Int)= 0.00013404 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00013404 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70187 -0.00006 0.00000 -0.00021 -0.00021 2.70166 R2 2.73138 0.00054 0.00000 0.00007 0.00007 2.73146 R3 2.64275 -0.00036 0.00000 -0.00107 -0.00107 2.64168 R4 2.58576 -0.00031 0.00000 -0.00021 -0.00021 2.58554 R5 2.05478 0.00001 0.00000 -0.00002 -0.00002 2.05477 R6 2.69013 -0.00033 0.00000 -0.00102 -0.00102 2.68910 R7 2.05306 0.00002 0.00000 -0.00000 -0.00000 2.05306 R8 2.59154 0.00025 0.00000 0.00080 0.00080 2.59234 R9 2.05350 0.00000 0.00000 0.00008 0.00008 2.05358 R10 2.70543 0.00028 0.00000 -0.00026 -0.00026 2.70517 R11 2.04537 -0.00049 0.00000 -0.00094 -0.00094 2.04442 R12 2.68220 0.00160 0.00000 0.00430 0.00430 2.68651 R13 2.68019 0.00070 0.00000 0.00454 0.00455 2.68474 R14 2.81287 -0.00016 0.00000 -0.00437 -0.00437 2.80850 R15 2.72721 -0.00007 0.00000 0.00030 0.00030 2.72751 R16 2.70555 -0.00000 0.00000 0.00068 0.00068 2.70623 R17 2.64364 -0.00068 0.00000 -0.00136 -0.00137 2.64227 R18 2.70050 0.00001 0.00000 0.00006 0.00006 2.70057 R19 2.05662 0.00001 0.00000 0.00007 0.00007 2.05669 R20 2.58727 -0.00016 0.00000 -0.00052 -0.00052 2.58675 R21 2.05479 0.00001 0.00000 -0.00002 -0.00002 2.05476 R22 2.68878 -0.00009 0.00000 -0.00071 -0.00071 2.68807 R23 2.05275 -0.00000 0.00000 -0.00006 -0.00006 2.05269 R24 2.59263 -0.00000 0.00000 0.00026 0.00026 2.59289 R25 2.05332 -0.00000 0.00000 0.00005 0.00005 2.05338 R26 2.05002 -0.00007 0.00000 -0.00092 -0.00092 2.04910 R27 2.30201 0.00026 0.00000 0.00158 0.00158 2.30359 R28 2.09944 -0.00007 0.00000 -0.00145 -0.00145 2.09799 A1 2.08429 0.00043 0.00000 0.00231 0.00231 2.08661 A2 2.11318 -0.00086 0.00000 -0.00289 -0.00289 2.11029 A3 2.08571 0.00044 0.00000 0.00057 0.00057 2.08628 A4 2.11023 0.00008 0.00000 -0.00025 -0.00025 2.10998 A5 2.06421 -0.00003 0.00000 -0.00019 -0.00019 2.06403 A6 2.10875 -0.00005 0.00000 0.00044 0.00044 2.10918 A7 2.09173 -0.00018 0.00000 -0.00140 -0.00140 2.09033 A8 2.10166 0.00006 0.00000 0.00072 0.00072 2.10237 A9 2.08979 0.00012 0.00000 0.00069 0.00069 2.09048 A10 2.11450 0.00027 0.00000 0.00137 0.00137 2.11586 A11 2.08264 -0.00014 0.00000 -0.00033 -0.00033 2.08231 A12 2.08603 -0.00014 0.00000 -0.00104 -0.00104 2.08499 A13 2.11080 0.00016 0.00000 0.00055 0.00055 2.11135 A14 2.09764 -0.00011 0.00000 0.00088 0.00088 2.09851 A15 2.07457 -0.00005 0.00000 -0.00144 -0.00144 2.07313 A16 2.05480 -0.00076 0.00000 -0.00256 -0.00257 2.05224 A17 2.07494 -0.00040 0.00000 0.00167 0.00168 2.07661 A18 2.15340 0.00116 0.00000 0.00088 0.00087 2.15427 A19 2.11102 -0.00080 0.00000 -0.00471 -0.00473 2.10630 A20 2.10062 0.00188 0.00000 0.00456 0.00451 2.10513 A21 2.06529 -0.00099 0.00000 -0.00144 -0.00148 2.06381 A22 2.08276 0.00061 0.00000 0.00195 0.00196 2.08472 A23 2.14831 -0.00029 0.00000 0.00149 0.00148 2.14979 A24 2.05166 -0.00032 0.00000 -0.00354 -0.00354 2.04812 A25 2.07987 -0.00007 0.00000 0.00019 0.00019 2.08006 A26 2.08516 0.00025 0.00000 0.00257 0.00258 2.08774 A27 2.11816 -0.00019 0.00000 -0.00277 -0.00277 2.11539 A28 2.13187 0.00021 0.00000 0.00040 0.00039 2.13226 A29 2.07561 -0.00010 0.00000 -0.00019 -0.00019 2.07542 A30 2.07570 -0.00011 0.00000 -0.00020 -0.00020 2.07550 A31 2.11173 -0.00004 0.00000 -0.00000 -0.00000 2.11173 A32 2.06448 0.00005 0.00000 -0.00044 -0.00044 2.06404 A33 2.10696 -0.00000 0.00000 0.00044 0.00044 2.10740 A34 2.09138 -0.00009 0.00000 -0.00157 -0.00157 2.08981 A35 2.10245 0.00004 0.00000 0.00094 0.00094 2.10339 A36 2.08930 0.00005 0.00000 0.00062 0.00062 2.08992 A37 2.11033 0.00007 0.00000 0.00122 0.00122 2.11155 A38 2.08433 -0.00004 0.00000 -0.00022 -0.00022 2.08411 A39 2.08845 -0.00004 0.00000 -0.00100 -0.00100 2.08745 A40 2.11585 0.00012 0.00000 0.00126 0.00126 2.11711 A41 2.08911 -0.00005 0.00000 0.00158 0.00158 2.09069 A42 2.07795 -0.00007 0.00000 -0.00288 -0.00288 2.07507 A43 2.19905 0.00109 0.00000 0.00672 0.00580 2.20485 A44 1.99662 -0.00030 0.00000 0.00053 -0.00039 1.99624 A45 2.08573 -0.00066 0.00000 -0.00281 -0.00373 2.08200 D1 0.00217 0.00001 0.00000 -0.00089 -0.00089 0.00128 D2 -3.13910 0.00000 0.00000 -0.00001 -0.00001 -3.13911 D3 3.14024 0.00008 0.00000 -0.00221 -0.00221 3.13802 D4 -0.00103 0.00007 0.00000 -0.00133 -0.00134 -0.00237 D5 -0.00675 0.00002 0.00000 0.00242 0.00243 -0.00433 D6 3.12462 -0.00012 0.00000 0.00077 0.00077 3.12540 D7 3.13831 -0.00004 0.00000 0.00373 0.00374 -3.14114 D8 -0.01350 -0.00019 0.00000 0.00208 0.00209 -0.01141 D9 -3.14068 -0.00013 0.00000 0.00201 0.00201 -3.13867 D10 0.00455 -0.00002 0.00000 -0.00004 -0.00004 0.00450 D11 -0.00262 -0.00006 0.00000 0.00069 0.00069 -0.00193 D12 -3.14058 0.00004 0.00000 -0.00136 -0.00136 3.14124 D13 0.00156 -0.00003 0.00000 -0.00107 -0.00107 0.00049 D14 3.14069 -0.00001 0.00000 0.00008 0.00008 3.14077 D15 -3.14036 -0.00002 0.00000 -0.00197 -0.00197 3.14085 D16 -0.00124 0.00001 0.00000 -0.00082 -0.00082 -0.00206 D17 -0.00050 0.00002 0.00000 0.00147 0.00147 0.00097 D18 3.13452 0.00004 0.00000 0.00146 0.00146 3.13598 D19 -3.13964 -0.00000 0.00000 0.00033 0.00033 -3.13931 D20 -0.00462 0.00001 0.00000 0.00031 0.00031 -0.00431 D21 -0.00439 0.00001 0.00000 0.00014 0.00015 -0.00424 D22 3.11640 0.00003 0.00000 -0.00074 -0.00074 3.11565 D23 -3.13940 -0.00001 0.00000 0.00016 0.00016 -3.13924 D24 -0.01862 0.00001 0.00000 -0.00073 -0.00073 -0.01934 D25 0.00790 -0.00003 0.00000 -0.00207 -0.00207 0.00583 D26 -3.12298 0.00013 0.00000 -0.00035 -0.00035 -3.12332 D27 -3.11315 -0.00006 0.00000 -0.00122 -0.00122 -3.11438 D28 0.03915 0.00010 0.00000 0.00050 0.00050 0.03966 D29 0.01585 0.00044 0.00000 -0.00338 -0.00337 0.01248 D30 -3.00375 -0.00036 0.00000 0.01215 0.01217 -2.99158 D31 -3.13657 0.00028 0.00000 -0.00515 -0.00514 3.14147 D32 0.12702 -0.00053 0.00000 0.01038 0.01039 0.13741 D33 -0.00238 -0.00046 0.00000 0.00187 0.00186 -0.00053 D34 3.10597 -0.00037 0.00000 -0.00179 -0.00181 3.10416 D35 3.01962 0.00052 0.00000 -0.01294 -0.01290 3.00672 D36 -0.15520 0.00061 0.00000 -0.01659 -0.01657 -0.17177 D37 -0.73304 0.00142 0.00000 0.00000 0.00000 -0.73304 D38 2.34358 0.00370 0.00000 0.08045 0.08043 2.42401 D39 2.52740 0.00063 0.00000 0.01537 0.01540 2.54280 D40 -0.67916 0.00292 0.00000 0.09582 0.09583 -0.58333 D41 -0.01364 0.00021 0.00000 0.00095 0.00095 -0.01269 D42 3.12844 0.00012 0.00000 0.00038 0.00038 3.12882 D43 -3.12383 0.00012 0.00000 0.00431 0.00432 -3.11951 D44 0.01825 0.00003 0.00000 0.00374 0.00374 0.02200 D45 -3.13344 -0.00011 0.00000 0.00082 0.00082 -3.13262 D46 -0.01706 -0.00007 0.00000 -0.00131 -0.00131 -0.01837 D47 -0.02452 -0.00001 0.00000 -0.00268 -0.00268 -0.02720 D48 3.09185 0.00004 0.00000 -0.00480 -0.00480 3.08705 D49 0.01624 0.00005 0.00000 -0.00222 -0.00222 0.01402 D50 -3.12899 -0.00005 0.00000 -0.00017 -0.00017 -3.12916 D51 -3.12585 0.00014 0.00000 -0.00164 -0.00164 -3.12749 D52 0.01211 0.00004 0.00000 0.00041 0.00041 0.01252 D53 -0.00136 -0.00004 0.00000 -0.00224 -0.00225 -0.00361 D54 -3.13776 -0.00001 0.00000 -0.00191 -0.00191 -3.13967 D55 3.14073 -0.00013 0.00000 -0.00283 -0.00283 3.13790 D56 0.00433 -0.00010 0.00000 -0.00250 -0.00250 0.00183 D57 -0.01015 0.00001 0.00000 -0.00050 -0.00050 -0.01065 D58 -3.14054 0.00001 0.00000 0.00026 0.00026 -3.14027 D59 3.12612 -0.00002 0.00000 -0.00084 -0.00084 3.12528 D60 -0.00426 -0.00002 0.00000 -0.00008 -0.00008 -0.00434 D61 0.00412 0.00002 0.00000 0.00164 0.00164 0.00576 D62 -3.12452 -0.00001 0.00000 0.00217 0.00217 -3.12235 D63 3.13459 0.00002 0.00000 0.00089 0.00088 3.13548 D64 0.00595 -0.00001 0.00000 0.00141 0.00141 0.00737 D65 0.01374 -0.00002 0.00000 0.00005 0.00006 0.01379 D66 -3.10280 -0.00006 0.00000 0.00210 0.00210 -3.10070 D67 -3.14084 0.00001 0.00000 -0.00047 -0.00047 -3.14131 D68 0.02581 -0.00004 0.00000 0.00158 0.00158 0.02739 Item Value Threshold Converged? Maximum Force 0.003520 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.093971 0.001800 NO RMS Displacement 0.014395 0.001200 NO Predicted change in Energy=-3.077333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015309 0.061207 0.004517 2 6 0 0.000382 0.108691 1.433299 3 6 0 1.178226 0.227151 2.119339 4 6 0 2.406804 0.305104 1.405559 5 6 0 2.436697 0.264957 0.034664 6 6 0 1.230110 0.137797 -0.725083 7 6 0 1.202045 0.069394 -2.144797 8 6 0 -0.030336 -0.056873 -2.840278 9 6 0 -1.263812 -0.116557 -2.093157 10 6 0 -1.218150 -0.064087 -0.696658 11 1 0 -2.149907 -0.121220 -0.137122 12 6 0 -2.506730 -0.227739 -2.789620 13 6 0 -2.546737 -0.274442 -4.157087 14 6 0 -1.336894 -0.198624 -4.901361 15 6 0 -0.124466 -0.085691 -4.268966 16 1 0 0.773183 0.008206 -4.869959 17 1 0 -1.376221 -0.218039 -5.987075 18 1 0 -3.495951 -0.357779 -4.678588 19 1 0 -3.422576 -0.269158 -2.204979 20 6 0 2.463460 -0.046917 -2.922023 21 8 0 3.500151 0.558662 -2.711021 22 1 0 2.411296 -0.752974 -3.777197 23 1 0 3.377662 0.349605 -0.492443 24 1 0 3.337468 0.404369 1.957781 25 1 0 1.181859 0.263333 3.205163 26 1 0 -0.948368 0.047043 1.960907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429657 0.000000 3 C 2.434037 1.368210 0.000000 4 C 2.808743 2.414583 1.423011 0.000000 5 C 2.460642 2.813579 2.435374 1.371808 0.000000 6 C 1.445425 2.484289 2.846298 2.439720 1.431516 7 C 2.470136 3.774693 4.267120 3.756598 2.512502 8 C 2.847284 4.276893 5.112640 4.908951 3.801989 9 C 2.447569 3.752974 4.881271 5.088441 4.285668 10 C 1.397916 2.459957 3.709080 4.206650 3.741792 11 H 2.147055 2.672606 4.036019 4.829619 4.606037 12 C 3.754713 4.922585 6.154974 6.482766 5.714613 13 C 4.882595 6.155244 7.315769 7.471042 6.534244 14 C 5.087410 6.481564 7.469762 7.351616 6.230509 15 C 4.277400 5.706943 6.527275 6.225775 5.020333 16 H 4.938122 6.351250 7.004447 6.491455 5.185415 17 H 6.150548 7.554055 8.511013 8.320817 7.143737 18 H 5.849948 7.056706 8.270543 8.502868 7.602556 19 H 4.074369 5.009639 6.333517 6.880947 6.295425 20 C 3.836747 5.005976 5.209824 4.342245 2.973211 21 O 4.469908 5.443000 5.369694 4.266841 2.959051 22 H 4.566472 5.805535 6.103298 5.289660 3.945519 23 H 3.441279 3.895195 3.416712 2.132360 1.081861 24 H 3.895397 3.390966 2.172517 1.086710 2.128192 25 H 3.423186 2.135252 1.086433 2.177341 3.409793 26 H 2.167547 1.087335 2.140080 3.410599 3.900841 6 7 8 9 10 6 C 0.000000 7 C 1.421638 0.000000 8 C 2.469953 1.420704 0.000000 9 C 2.855866 2.473398 1.443335 0.000000 10 C 2.456734 2.823520 2.450726 1.398230 0.000000 11 H 3.440538 3.911863 3.435662 2.147384 1.088355 12 C 4.284845 3.776122 2.482798 1.429079 2.463272 13 C 5.119879 4.268594 2.848438 2.435289 3.712676 14 C 4.913653 3.757218 2.444433 2.810354 4.208530 15 C 3.800517 2.509138 1.432076 2.456259 3.736040 16 H 4.171999 2.759379 2.183915 3.446091 4.624616 17 H 5.882868 4.636073 3.426327 3.896862 5.295016 18 H 6.181541 5.354786 3.934516 3.424191 4.596781 19 H 4.899305 4.637387 3.457740 2.167038 2.678915 20 C 2.526226 1.486195 2.495155 3.818956 4.301952 21 O 3.045351 2.416875 3.586074 4.851085 5.167963 22 H 3.391765 2.191645 2.706278 4.092363 4.810110 23 H 2.170476 2.746289 4.158366 4.931823 4.618910 24 H 3.421956 4.637175 5.880154 6.152499 5.293312 25 H 3.932547 5.353512 6.174083 5.847890 4.592543 26 H 3.459559 4.634823 4.889270 4.069607 2.673534 11 12 13 14 15 11 H 0.000000 12 C 2.678510 0.000000 13 C 4.042409 1.368849 0.000000 14 C 4.833732 2.414294 1.422467 0.000000 15 C 4.601718 2.807815 2.432189 1.372100 0.000000 16 H 5.564257 3.891183 3.407337 2.120422 1.084335 17 H 5.901688 3.391440 2.173049 1.086599 2.129861 18 H 4.742648 2.136275 1.086239 2.176347 3.407159 19 H 2.432614 1.087334 2.139590 3.409622 3.895027 20 C 5.389281 4.975240 5.165194 4.287597 2.917725 21 O 6.245827 6.058649 6.272960 5.363588 3.997528 22 H 5.869739 5.043625 4.995538 3.952212 2.667806 23 H 5.558952 6.343218 6.994109 6.478129 5.168801 24 H 5.897130 7.555926 8.513299 8.322325 7.141255 25 H 4.734914 7.055796 8.270088 8.501368 7.595453 26 H 2.423578 5.007145 6.331508 6.877647 6.285519 16 17 18 19 20 16 H 0.000000 17 H 2.432915 0.000000 18 H 4.289064 2.494979 0.000000 19 H 4.978297 4.300515 2.476283 0.000000 20 C 2.579638 4.915992 6.220670 5.933714 0.000000 21 O 3.521416 5.925774 7.325068 6.990387 1.219006 22 H 2.111146 4.417579 5.988677 6.061354 1.110207 23 H 5.105146 7.287840 8.079032 7.039808 2.625996 24 H 7.304145 9.258888 9.556039 7.967460 4.977955 25 H 8.089481 9.553677 9.188102 7.124185 6.267469 26 H 7.044571 7.963903 7.122988 4.855543 5.957550 21 22 23 24 25 21 O 0.000000 22 H 2.010653 0.000000 23 H 2.231770 3.597103 0.000000 24 H 4.674183 5.923446 2.451166 0.000000 25 H 6.361048 7.162245 4.301313 2.494495 0.000000 26 H 6.471320 6.697254 4.982470 4.300707 2.476453 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9668741 0.4439266 0.3052250 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7547605405 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002431 0.003113 0.001551 Rot= 0.999999 0.000998 0.000298 0.001328 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.843760354 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001869 0.000016992 0.000011842 2 6 -0.000006499 -0.000000214 -0.000031560 3 6 0.000021817 -0.000011488 0.000003697 4 6 0.000020275 0.000012242 -0.000002459 5 6 0.000009916 0.000017445 -0.000012809 6 6 0.000182334 0.003502140 -0.000211363 7 6 0.000338282 -0.006808765 0.001550294 8 6 0.000041531 0.000032708 -0.000025126 9 6 -0.000021453 -0.000004315 0.000021671 10 6 -0.000017218 0.000003939 0.000002608 11 1 0.000001086 -0.000006231 -0.000004549 12 6 0.000014634 -0.000005385 0.000003057 13 6 -0.000002752 0.000005279 -0.000017794 14 6 0.000005740 -0.000011362 -0.000016121 15 6 -0.000064890 0.000001308 0.000039461 16 1 -0.000028994 -0.000001435 -0.000031520 17 1 0.000004907 0.000012661 0.000004031 18 1 -0.000008956 -0.000007635 0.000013643 19 1 -0.000005605 -0.000001980 -0.000005742 20 6 -0.001811961 0.006412860 -0.004078378 21 8 0.001276167 -0.003222085 0.002756353 22 1 0.000041809 0.000067813 0.000062458 23 1 0.000025643 -0.000011589 -0.000033424 24 1 0.000000946 -0.000000728 -0.000005869 25 1 -0.000014616 -0.000000901 -0.000001653 26 1 -0.000000273 0.000008729 0.000009251 ------------------------------------------------------------------- Cartesian Forces: Max 0.006808765 RMS 0.001348783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004721912 RMS 0.000527237 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.01D-04 DEPred=-3.08D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.6864D+00 3.9175D-01 Trust test= 9.77D-01 RLast= 1.31D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01154 0.01351 0.01611 0.01678 0.01709 Eigenvalues --- 0.01828 0.01900 0.02017 0.02065 0.02080 Eigenvalues --- 0.02152 0.02161 0.02190 0.02214 0.02232 Eigenvalues --- 0.02407 0.02507 0.02546 0.02607 0.02639 Eigenvalues --- 0.02797 0.04538 0.12382 0.13146 0.13881 Eigenvalues --- 0.14146 0.14905 0.15233 0.15509 0.15774 Eigenvalues --- 0.15972 0.16004 0.19492 0.20334 0.21149 Eigenvalues --- 0.21485 0.21766 0.22242 0.22760 0.23829 Eigenvalues --- 0.24403 0.24679 0.28562 0.29169 0.31112 Eigenvalues --- 0.32431 0.33322 0.34481 0.35009 0.35139 Eigenvalues --- 0.35153 0.35190 0.35205 0.35281 0.35299 Eigenvalues --- 0.35962 0.36357 0.37731 0.38135 0.39198 Eigenvalues --- 0.40570 0.41831 0.43850 0.45618 0.47697 Eigenvalues --- 0.48683 0.49803 0.50232 0.50360 0.55075 Eigenvalues --- 0.866941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.12155823D-06 EMin= 1.15446141D-02 Quartic linear search produced a step of -0.00471. Iteration 1 RMS(Cart)= 0.00094124 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70166 -0.00002 0.00000 -0.00005 -0.00004 2.70162 R2 2.73146 -0.00005 -0.00000 -0.00006 -0.00006 2.73140 R3 2.64168 0.00003 0.00001 -0.00002 -0.00001 2.64167 R4 2.58554 0.00004 0.00000 0.00002 0.00002 2.58557 R5 2.05477 0.00000 0.00000 0.00002 0.00002 2.05478 R6 2.68910 0.00003 0.00000 0.00003 0.00004 2.68914 R7 2.05306 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R8 2.59234 -0.00001 -0.00000 -0.00003 -0.00003 2.59231 R9 2.05358 -0.00000 -0.00000 -0.00001 -0.00001 2.05358 R10 2.70517 -0.00001 0.00000 0.00011 0.00012 2.70529 R11 2.04442 0.00004 0.00000 0.00003 0.00003 2.04446 R12 2.68651 -0.00015 -0.00002 -0.00001 -0.00003 2.68648 R13 2.68474 0.00005 -0.00002 0.00003 0.00001 2.68475 R14 2.80850 -0.00002 0.00002 -0.00003 -0.00001 2.80849 R15 2.72751 0.00007 -0.00000 0.00018 0.00018 2.72769 R16 2.70623 0.00002 -0.00000 -0.00006 -0.00007 2.70616 R17 2.64227 0.00005 0.00001 -0.00000 0.00001 2.64228 R18 2.70057 -0.00000 -0.00000 -0.00003 -0.00003 2.70054 R19 2.05669 -0.00000 -0.00000 -0.00001 -0.00001 2.05668 R20 2.58675 -0.00001 0.00000 0.00002 0.00002 2.58677 R21 2.05476 0.00000 0.00000 0.00001 0.00001 2.05477 R22 2.68807 -0.00001 0.00000 -0.00006 -0.00006 2.68802 R23 2.05269 0.00000 0.00000 0.00000 0.00000 2.05270 R24 2.59289 0.00000 -0.00000 0.00004 0.00004 2.59294 R25 2.05338 -0.00000 -0.00000 -0.00002 -0.00002 2.05336 R26 2.04910 -0.00001 0.00000 0.00003 0.00004 2.04913 R27 2.30359 -0.00004 -0.00001 0.00001 0.00000 2.30359 R28 2.09799 -0.00009 0.00001 -0.00033 -0.00032 2.09766 A1 2.08661 -0.00004 -0.00001 -0.00003 -0.00004 2.08656 A2 2.11029 0.00007 0.00001 0.00011 0.00012 2.11041 A3 2.08628 -0.00003 -0.00000 -0.00007 -0.00008 2.08620 A4 2.10998 -0.00000 0.00000 0.00002 0.00003 2.11000 A5 2.06403 0.00001 0.00000 0.00007 0.00007 2.06410 A6 2.10918 -0.00001 -0.00000 -0.00009 -0.00009 2.10909 A7 2.09033 0.00002 0.00001 0.00004 0.00005 2.09037 A8 2.10237 -0.00002 -0.00000 -0.00016 -0.00016 2.10221 A9 2.09048 0.00001 -0.00000 0.00012 0.00011 2.09060 A10 2.11586 -0.00002 -0.00001 -0.00007 -0.00007 2.11579 A11 2.08231 0.00002 0.00000 0.00007 0.00008 2.08239 A12 2.08499 0.00001 0.00000 -0.00000 0.00000 2.08499 A13 2.11135 -0.00003 -0.00000 0.00001 0.00001 2.11135 A14 2.09851 0.00003 -0.00000 0.00002 0.00002 2.09853 A15 2.07313 -0.00000 0.00001 -0.00002 -0.00002 2.07311 A16 2.05224 0.00008 0.00001 0.00003 0.00004 2.05228 A17 2.07661 -0.00000 -0.00001 0.00020 0.00020 2.07681 A18 2.15427 -0.00007 -0.00000 -0.00023 -0.00023 2.15403 A19 2.10630 0.00014 0.00002 -0.00009 -0.00006 2.10623 A20 2.10513 -0.00031 -0.00002 -0.00072 -0.00075 2.10438 A21 2.06381 0.00032 0.00001 0.00089 0.00090 2.06471 A22 2.08472 -0.00015 -0.00001 -0.00011 -0.00012 2.08460 A23 2.14979 0.00020 -0.00001 0.00034 0.00033 2.15012 A24 2.04812 -0.00004 0.00002 -0.00022 -0.00021 2.04791 A25 2.08006 0.00003 -0.00000 0.00012 0.00012 2.08018 A26 2.08774 0.00001 -0.00001 0.00003 0.00001 2.08775 A27 2.11539 -0.00003 0.00001 -0.00015 -0.00014 2.11525 A28 2.13226 0.00001 -0.00000 -0.00005 -0.00005 2.13221 A29 2.07542 -0.00000 0.00000 0.00008 0.00008 2.07550 A30 2.07550 -0.00001 0.00000 -0.00003 -0.00003 2.07547 A31 2.11173 0.00002 0.00000 0.00012 0.00012 2.11185 A32 2.06404 -0.00000 0.00000 0.00001 0.00001 2.06406 A33 2.10740 -0.00002 -0.00000 -0.00013 -0.00013 2.10727 A34 2.08981 -0.00001 0.00001 -0.00011 -0.00011 2.08970 A35 2.10339 -0.00001 -0.00000 -0.00012 -0.00013 2.10327 A36 2.08992 0.00002 -0.00000 0.00024 0.00023 2.09016 A37 2.11155 0.00001 -0.00001 -0.00002 -0.00003 2.11152 A38 2.08411 0.00000 0.00000 0.00012 0.00012 2.08423 A39 2.08745 -0.00001 0.00000 -0.00010 -0.00009 2.08736 A40 2.11711 0.00002 -0.00001 0.00021 0.00020 2.11732 A41 2.09069 0.00003 -0.00001 0.00015 0.00015 2.09083 A42 2.07507 -0.00005 0.00001 -0.00036 -0.00035 2.07473 A43 2.20485 -0.00017 -0.00003 -0.00086 -0.00088 2.20397 A44 1.99624 0.00015 0.00000 0.00083 0.00084 1.99707 A45 2.08200 0.00007 0.00002 0.00002 0.00004 2.08204 D1 0.00128 0.00003 0.00000 -0.00019 -0.00019 0.00109 D2 -3.13911 -0.00001 0.00000 -0.00026 -0.00026 -3.13937 D3 3.13802 0.00011 0.00001 -0.00038 -0.00037 3.13765 D4 -0.00237 0.00007 0.00001 -0.00045 -0.00045 -0.00281 D5 -0.00433 -0.00006 -0.00001 0.00023 0.00022 -0.00410 D6 3.12540 -0.00012 -0.00000 0.00044 0.00043 3.12583 D7 -3.14114 -0.00013 -0.00002 0.00042 0.00040 -3.14073 D8 -0.01141 -0.00019 -0.00001 0.00062 0.00061 -0.01080 D9 -3.13867 -0.00024 -0.00001 -0.00004 -0.00005 -3.13872 D10 0.00450 -0.00005 0.00000 -0.00018 -0.00018 0.00432 D11 -0.00193 -0.00016 -0.00000 -0.00023 -0.00023 -0.00216 D12 3.14124 0.00003 0.00001 -0.00037 -0.00036 3.14088 D13 0.00049 0.00001 0.00001 0.00003 0.00003 0.00053 D14 3.14077 -0.00001 -0.00000 -0.00000 -0.00000 3.14077 D15 3.14085 0.00005 0.00001 0.00010 0.00011 3.14096 D16 -0.00206 0.00003 0.00000 0.00007 0.00007 -0.00198 D17 0.00097 -0.00003 -0.00001 0.00009 0.00008 0.00105 D18 3.13598 -0.00001 -0.00001 0.00022 0.00021 3.13619 D19 -3.13931 -0.00000 -0.00000 0.00012 0.00012 -3.13920 D20 -0.00431 0.00002 -0.00000 0.00025 0.00025 -0.00406 D21 -0.00424 0.00000 -0.00000 -0.00003 -0.00004 -0.00428 D22 3.11565 0.00005 0.00000 0.00027 0.00027 3.11592 D23 -3.13924 -0.00002 -0.00000 -0.00017 -0.00017 -3.13941 D24 -0.01934 0.00003 0.00000 0.00014 0.00014 -0.01921 D25 0.00583 0.00004 0.00001 -0.00013 -0.00012 0.00571 D26 -3.12332 0.00010 0.00000 -0.00034 -0.00034 -3.12366 D27 -3.11438 -0.00001 0.00001 -0.00043 -0.00042 -3.11479 D28 0.03966 0.00006 -0.00000 -0.00064 -0.00064 0.03902 D29 0.01248 0.00055 0.00002 -0.00044 -0.00042 0.01206 D30 -2.99158 -0.00072 -0.00006 -0.00123 -0.00129 -2.99287 D31 3.14147 0.00049 0.00002 -0.00022 -0.00020 3.14128 D32 0.13741 -0.00078 -0.00005 -0.00101 -0.00106 0.13635 D33 -0.00053 -0.00056 -0.00001 -0.00014 -0.00015 -0.00068 D34 3.10416 -0.00048 0.00001 0.00008 0.00008 3.10425 D35 3.00672 0.00064 0.00006 0.00051 0.00057 3.00729 D36 -0.17177 0.00071 0.00008 0.00073 0.00080 -0.17096 D37 -0.73304 0.00472 -0.00000 0.00000 0.00000 -0.73304 D38 2.42401 0.00062 -0.00038 0.00091 0.00053 2.42455 D39 2.54280 0.00349 -0.00007 -0.00070 -0.00077 2.54203 D40 -0.58333 -0.00061 -0.00045 0.00021 -0.00024 -0.58357 D41 -0.01269 0.00021 -0.00000 0.00054 0.00054 -0.01215 D42 3.12882 0.00013 -0.00000 0.00047 0.00047 3.12929 D43 -3.11951 0.00013 -0.00002 0.00033 0.00031 -3.11921 D44 0.02200 0.00005 -0.00002 0.00026 0.00024 0.02223 D45 -3.13262 -0.00011 -0.00000 -0.00031 -0.00032 -3.13294 D46 -0.01837 -0.00007 0.00001 -0.00018 -0.00017 -0.01854 D47 -0.02720 -0.00003 0.00001 -0.00010 -0.00009 -0.02729 D48 3.08705 0.00000 0.00002 0.00004 0.00006 3.08711 D49 0.01402 0.00015 0.00001 -0.00036 -0.00035 0.01367 D50 -3.12916 -0.00004 0.00000 -0.00021 -0.00021 -3.12937 D51 -3.12749 0.00023 0.00001 -0.00029 -0.00028 -3.12777 D52 0.01252 0.00004 -0.00000 -0.00014 -0.00014 0.01237 D53 -0.00361 -0.00003 0.00001 -0.00023 -0.00022 -0.00383 D54 -3.13967 0.00000 0.00001 -0.00020 -0.00019 -3.13986 D55 3.13790 -0.00011 0.00001 -0.00030 -0.00029 3.13761 D56 0.00183 -0.00007 0.00001 -0.00027 -0.00026 0.00158 D57 -0.01065 -0.00001 0.00000 0.00003 0.00003 -0.01062 D58 -3.14027 0.00001 -0.00000 -0.00013 -0.00013 -3.14040 D59 3.12528 -0.00004 0.00000 -0.00000 0.00000 3.12528 D60 -0.00434 -0.00002 0.00000 -0.00016 -0.00016 -0.00450 D61 0.00576 0.00003 -0.00001 0.00014 0.00013 0.00589 D62 -3.12235 0.00001 -0.00001 0.00029 0.00028 -3.12207 D63 3.13548 0.00001 -0.00000 0.00029 0.00028 3.13576 D64 0.00737 -0.00001 -0.00001 0.00044 0.00044 0.00780 D65 0.01379 -0.00001 -0.00000 -0.00010 -0.00010 0.01370 D66 -3.10070 -0.00004 -0.00001 -0.00024 -0.00025 -3.10094 D67 -3.14131 0.00001 0.00000 -0.00025 -0.00025 -3.14155 D68 0.02739 -0.00003 -0.00001 -0.00039 -0.00040 0.02699 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.004929 0.001800 NO RMS Displacement 0.000941 0.001200 YES Predicted change in Energy=-5.801239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015442 0.061471 0.004394 2 6 0 0.000394 0.109397 1.433136 3 6 0 1.178358 0.227374 2.119078 4 6 0 2.406987 0.304419 1.405249 5 6 0 2.436729 0.263953 0.034378 6 6 0 1.229950 0.137325 -0.725270 7 6 0 1.202026 0.069052 -2.144978 8 6 0 -0.030355 -0.056913 -2.840527 9 6 0 -1.263858 -0.116591 -2.093263 10 6 0 -1.218286 -0.063768 -0.696771 11 1 0 -2.150093 -0.120704 -0.137310 12 6 0 -2.506806 -0.228051 -2.789599 13 6 0 -2.547101 -0.274788 -4.157068 14 6 0 -1.337379 -0.198754 -4.901462 15 6 0 -0.124888 -0.085739 -4.269153 16 1 0 0.772528 0.008074 -4.870543 17 1 0 -1.376715 -0.217914 -5.987170 18 1 0 -3.496469 -0.358456 -4.678239 19 1 0 -3.422601 -0.269634 -2.204881 20 6 0 2.464148 -0.046325 -2.921186 21 8 0 3.499781 0.560468 -2.708473 22 1 0 2.413904 -0.751670 -3.776841 23 1 0 3.377732 0.347651 -0.492851 24 1 0 3.337771 0.403103 1.957365 25 1 0 1.181899 0.263883 3.204891 26 1 0 -0.948327 0.048557 1.960909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429633 0.000000 3 C 2.434044 1.368222 0.000000 4 C 2.808840 2.414643 1.423031 0.000000 5 C 2.460699 2.813563 2.435325 1.371790 0.000000 6 C 1.445395 2.484211 2.846241 2.439764 1.431578 7 C 2.470240 3.774711 4.267060 3.756520 2.512384 8 C 2.847422 4.277009 5.112679 4.908952 3.801913 9 C 2.447532 3.752985 4.881244 5.088413 4.285559 10 C 1.397910 2.460015 3.709134 4.206740 3.741807 11 H 2.147092 2.672797 4.036215 4.829824 4.606124 12 C 3.754612 4.922542 6.154913 6.482719 5.714495 13 C 4.882635 6.155299 7.315820 7.471134 6.534295 14 C 5.087500 6.481645 7.469839 7.351739 6.230610 15 C 4.277483 5.707003 6.527326 6.225870 5.020413 16 H 4.938498 6.351601 7.004827 6.491906 5.185875 17 H 6.150607 7.554106 8.511048 8.320883 7.143780 18 H 5.849867 7.056617 8.270473 8.502884 7.602565 19 H 4.074218 5.009564 6.333440 6.880892 6.295295 20 C 3.836536 5.005443 5.208880 4.341006 2.971933 21 O 4.468271 5.440781 5.367048 4.264091 2.956558 22 H 4.567347 5.806059 6.103029 5.288613 3.944287 23 H 3.441334 3.895202 3.416707 2.132369 1.081879 24 H 3.895491 3.391041 2.172578 1.086706 2.128173 25 H 3.423124 2.135166 1.086432 2.177429 3.409802 26 H 2.167577 1.087344 2.140042 3.410624 3.900835 6 7 8 9 10 6 C 0.000000 7 C 1.421623 0.000000 8 C 2.469901 1.420711 0.000000 9 C 2.855689 2.473403 1.443432 0.000000 10 C 2.456647 2.823624 2.450901 1.398233 0.000000 11 H 3.440490 3.911961 3.435803 2.147366 1.088349 12 C 4.284659 3.776141 2.482880 1.429065 2.463169 13 C 5.119881 4.268803 2.848641 2.435370 3.712671 14 C 4.913726 3.757459 2.444562 2.810362 4.208542 15 C 3.800586 2.509339 1.432041 2.456157 3.736030 16 H 4.172437 2.759872 2.183990 3.446114 4.624811 17 H 5.882898 4.636237 3.426364 3.896860 5.295015 18 H 6.181489 5.355000 3.934725 3.424201 4.596634 19 H 4.899091 4.637398 3.457835 2.167037 2.678764 20 C 2.525672 1.486191 2.495829 3.819480 4.302168 21 O 3.043727 2.416339 3.586148 4.850686 5.166892 22 H 3.391776 2.192079 2.708094 4.094349 4.811740 23 H 2.170535 2.746059 4.158162 4.931653 4.618899 24 H 3.421999 4.637049 5.880107 6.152452 5.293399 25 H 3.932492 5.353453 6.174103 5.847814 4.592517 26 H 3.459527 4.634948 4.889538 4.069784 2.673716 11 12 13 14 15 11 H 0.000000 12 C 2.678321 0.000000 13 C 4.042253 1.368861 0.000000 14 C 4.833605 2.414204 1.422438 0.000000 15 C 4.601610 2.807645 2.432163 1.372123 0.000000 16 H 5.564333 3.891031 3.407197 2.120246 1.084355 17 H 5.901562 3.391412 2.173088 1.086590 2.129818 18 H 4.742287 2.136212 1.086241 2.176466 3.407240 19 H 2.432346 1.087337 2.139523 3.409504 3.894861 20 C 5.389501 4.976015 5.166451 4.289095 2.919191 21 O 6.244674 6.058666 6.273823 5.365047 3.998941 22 H 5.871488 5.046010 4.998356 3.955075 2.670449 23 H 5.559012 6.343049 6.994108 6.478169 5.168813 24 H 5.897346 7.555866 8.513374 8.322426 7.141324 25 H 4.735017 7.055668 8.270069 8.501397 7.595477 26 H 2.423925 5.007264 6.331688 6.877838 6.285679 16 17 18 19 20 16 H 0.000000 17 H 2.432524 0.000000 18 H 4.289017 2.495278 0.000000 19 H 4.978150 4.300469 2.476054 0.000000 20 C 2.581575 4.917512 6.222027 5.934372 0.000000 21 O 3.523861 5.927558 7.326112 6.990139 1.219008 22 H 2.113649 4.420322 5.991632 6.063679 1.110036 23 H 5.105545 7.287810 8.079028 7.039645 2.624245 24 H 7.304578 9.258924 9.556048 7.967402 4.976492 25 H 8.089850 9.553671 9.187937 7.124023 6.266515 26 H 7.044978 7.964074 7.122989 4.855624 5.957251 21 22 23 24 25 21 O 0.000000 22 H 2.010533 0.000000 23 H 2.229163 3.594726 0.000000 24 H 4.671302 5.921837 2.451169 0.000000 25 H 6.358334 7.161966 4.301394 2.494691 0.000000 26 H 6.469223 6.698263 4.982487 4.300738 2.476231 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9671431 0.4438901 0.3052384 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7691942472 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000219 -0.000152 0.000161 Rot= 1.000000 -0.000031 0.000018 -0.000052 Ang= -0.01 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) = -652.843760878 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001289 -0.000000950 -0.000000887 2 6 -0.000003455 0.000003059 -0.000003942 3 6 0.000007778 0.000001495 0.000001741 4 6 -0.000007125 -0.000002843 0.000004392 5 6 -0.000002122 -0.000007829 -0.000000389 6 6 0.000232751 0.003535062 -0.000180666 7 6 0.000316881 -0.006828661 0.001564165 8 6 -0.000001428 -0.000007191 0.000002298 9 6 0.000004651 0.000002193 0.000007698 10 6 -0.000002129 -0.000000575 -0.000005537 11 1 0.000000018 -0.000000922 0.000000402 12 6 -0.000005301 0.000000904 -0.000006978 13 6 -0.000002950 -0.000003235 0.000011145 14 6 0.000015021 0.000003320 0.000001662 15 6 -0.000007486 -0.000003556 -0.000014148 16 1 0.000003247 -0.000001865 0.000001974 17 1 -0.000000665 -0.000001240 -0.000000658 18 1 0.000001938 0.000000736 -0.000001392 19 1 0.000000643 -0.000000544 0.000002114 20 6 -0.001896959 0.006568870 -0.004051145 21 8 0.001355116 -0.003253651 0.002666311 22 1 -0.000006389 -0.000007034 -0.000006041 23 1 -0.000004636 0.000003845 0.000007677 24 1 -0.000000204 0.000001832 0.000000345 25 1 -0.000000248 -0.000000392 -0.000000116 26 1 0.000001764 -0.000000828 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.006828661 RMS 0.001360876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004711875 RMS 0.000523676 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 54 out of 61 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= -5.25D-07 DEPred=-5.80D-07 R= 9.04D-01 Trust test= 9.04D-01 RLast= 3.62D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.01150 0.01355 0.01613 0.01674 0.01710 Eigenvalues --- 0.01828 0.01899 0.02016 0.02065 0.02082 Eigenvalues --- 0.02150 0.02160 0.02187 0.02212 0.02235 Eigenvalues --- 0.02407 0.02506 0.02544 0.02607 0.02639 Eigenvalues --- 0.02797 0.04571 0.12415 0.13131 0.13887 Eigenvalues --- 0.14312 0.14924 0.15234 0.15512 0.15786 Eigenvalues --- 0.15976 0.16005 0.19470 0.20498 0.21155 Eigenvalues --- 0.21486 0.21883 0.22245 0.22736 0.23809 Eigenvalues --- 0.24440 0.24684 0.28574 0.29703 0.31333 Eigenvalues --- 0.32437 0.33336 0.34770 0.35011 0.35140 Eigenvalues --- 0.35153 0.35190 0.35207 0.35282 0.35314 Eigenvalues --- 0.35961 0.36548 0.37703 0.38131 0.39187 Eigenvalues --- 0.40583 0.41837 0.43884 0.45600 0.47648 Eigenvalues --- 0.48798 0.49795 0.50218 0.50392 0.56215 Eigenvalues --- 0.866651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.20643517D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94383 0.05617 Iteration 1 RMS(Cart)= 0.00010545 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70162 -0.00000 0.00000 -0.00001 -0.00001 2.70161 R2 2.73140 -0.00000 0.00000 0.00001 0.00001 2.73141 R3 2.64167 0.00004 0.00000 0.00000 0.00001 2.64167 R4 2.58557 0.00001 -0.00000 0.00001 0.00001 2.58557 R5 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R6 2.68914 -0.00000 -0.00000 -0.00002 -0.00002 2.68912 R7 2.05306 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R8 2.59231 0.00000 0.00000 0.00001 0.00001 2.59232 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.70529 -0.00001 -0.00001 -0.00000 -0.00001 2.70528 R11 2.04446 -0.00001 -0.00000 -0.00001 -0.00001 2.04444 R12 2.68648 -0.00003 0.00000 -0.00001 -0.00001 2.68647 R13 2.68475 -0.00004 -0.00000 -0.00000 -0.00000 2.68475 R14 2.80849 0.00000 0.00000 0.00002 0.00002 2.80851 R15 2.72769 -0.00001 -0.00001 0.00000 -0.00001 2.72768 R16 2.70616 -0.00000 0.00000 0.00002 0.00002 2.70619 R17 2.64228 0.00003 -0.00000 -0.00002 -0.00002 2.64226 R18 2.70054 0.00000 0.00000 0.00001 0.00001 2.70055 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.58677 0.00000 -0.00000 -0.00001 -0.00001 2.58676 R21 2.05477 0.00000 -0.00000 0.00000 0.00000 2.05477 R22 2.68802 0.00001 0.00000 0.00002 0.00002 2.68804 R23 2.05270 -0.00000 -0.00000 -0.00000 -0.00000 2.05270 R24 2.59294 -0.00001 -0.00000 -0.00002 -0.00003 2.59291 R25 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R26 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R27 2.30359 -0.00000 -0.00000 -0.00001 -0.00001 2.30358 R28 2.09766 0.00001 0.00002 0.00001 0.00003 2.09769 A1 2.08656 -0.00001 0.00000 0.00001 0.00001 2.08657 A2 2.11041 0.00001 -0.00001 -0.00002 -0.00003 2.11038 A3 2.08620 -0.00000 0.00000 0.00001 0.00002 2.08622 A4 2.11000 -0.00000 -0.00000 0.00001 0.00001 2.11001 A5 2.06410 0.00000 -0.00000 0.00001 0.00000 2.06410 A6 2.10909 -0.00000 0.00001 -0.00001 -0.00001 2.10908 A7 2.09037 0.00000 -0.00000 -0.00001 -0.00002 2.09036 A8 2.10221 -0.00000 0.00001 -0.00000 0.00001 2.10222 A9 2.09060 -0.00000 -0.00001 0.00002 0.00001 2.09061 A10 2.11579 0.00000 0.00000 0.00001 0.00001 2.11580 A11 2.08239 -0.00000 -0.00000 0.00000 -0.00000 2.08239 A12 2.08499 -0.00000 -0.00000 -0.00001 -0.00001 2.08498 A13 2.11135 -0.00001 -0.00000 0.00001 0.00001 2.11137 A14 2.09853 0.00000 -0.00000 -0.00003 -0.00003 2.09849 A15 2.07311 0.00001 0.00000 0.00002 0.00002 2.07313 A16 2.05228 0.00002 -0.00000 -0.00002 -0.00002 2.05226 A17 2.07681 -0.00009 -0.00001 -0.00003 -0.00004 2.07677 A18 2.15403 0.00008 0.00001 0.00004 0.00006 2.15409 A19 2.10623 0.00015 0.00000 0.00002 0.00003 2.10626 A20 2.10438 0.00002 0.00004 -0.00003 0.00001 2.10439 A21 2.06471 -0.00003 -0.00005 -0.00000 -0.00005 2.06466 A22 2.08460 -0.00008 0.00001 -0.00001 -0.00000 2.08460 A23 2.15012 0.00006 -0.00002 0.00001 -0.00001 2.15011 A24 2.04791 0.00003 0.00001 -0.00000 0.00001 2.04792 A25 2.08018 -0.00000 -0.00001 -0.00000 -0.00001 2.08017 A26 2.08775 -0.00001 -0.00000 0.00000 0.00000 2.08775 A27 2.11525 0.00001 0.00001 -0.00000 0.00000 2.11526 A28 2.13221 0.00002 0.00000 0.00000 0.00000 2.13222 A29 2.07550 -0.00001 -0.00000 -0.00000 -0.00001 2.07549 A30 2.07547 -0.00001 0.00000 0.00000 0.00000 2.07548 A31 2.11185 -0.00001 -0.00001 -0.00001 -0.00001 2.11183 A32 2.06406 0.00000 -0.00000 -0.00001 -0.00001 2.06405 A33 2.10727 0.00000 0.00001 0.00002 0.00002 2.10729 A34 2.08970 0.00001 0.00001 0.00001 0.00001 2.08972 A35 2.10327 -0.00000 0.00001 0.00000 0.00001 2.10328 A36 2.09016 -0.00001 -0.00001 -0.00001 -0.00002 2.09013 A37 2.11152 -0.00000 0.00000 0.00000 0.00000 2.11152 A38 2.08423 -0.00000 -0.00001 -0.00000 -0.00001 2.08422 A39 2.08736 0.00000 0.00001 0.00000 0.00001 2.08737 A40 2.11732 -0.00002 -0.00001 -0.00000 -0.00001 2.11730 A41 2.09083 0.00000 -0.00001 0.00000 -0.00001 2.09083 A42 2.07473 0.00001 0.00002 -0.00000 0.00002 2.07474 A43 2.20397 0.00005 0.00005 0.00006 0.00011 2.20408 A44 1.99707 -0.00000 -0.00005 -0.00006 -0.00011 1.99696 A45 2.08204 0.00001 -0.00000 -0.00000 -0.00001 2.08203 D1 0.00109 0.00003 0.00001 -0.00006 -0.00005 0.00105 D2 -3.13937 -0.00001 0.00001 -0.00002 -0.00000 -3.13937 D3 3.13765 0.00011 0.00002 -0.00006 -0.00004 3.13761 D4 -0.00281 0.00008 0.00003 -0.00002 0.00000 -0.00281 D5 -0.00410 -0.00005 -0.00001 0.00004 0.00002 -0.00408 D6 3.12583 -0.00012 -0.00002 0.00006 0.00003 3.12586 D7 -3.14073 -0.00013 -0.00002 0.00004 0.00002 -3.14071 D8 -0.01080 -0.00020 -0.00003 0.00006 0.00003 -0.01077 D9 -3.13872 -0.00023 0.00000 0.00005 0.00006 -3.13866 D10 0.00432 -0.00004 0.00001 0.00001 0.00002 0.00434 D11 -0.00216 -0.00015 0.00001 0.00005 0.00006 -0.00210 D12 3.14088 0.00004 0.00002 0.00000 0.00002 3.14090 D13 0.00053 0.00001 -0.00000 0.00004 0.00004 0.00056 D14 3.14077 -0.00001 0.00000 0.00002 0.00002 3.14079 D15 3.14096 0.00004 -0.00001 -0.00000 -0.00001 3.14095 D16 -0.00198 0.00002 -0.00000 -0.00002 -0.00002 -0.00200 D17 0.00105 -0.00003 -0.00000 0.00000 -0.00000 0.00105 D18 3.13619 -0.00001 -0.00001 -0.00004 -0.00005 3.13614 D19 -3.13920 -0.00000 -0.00001 0.00002 0.00001 -3.13919 D20 -0.00406 0.00001 -0.00001 -0.00003 -0.00004 -0.00410 D21 -0.00428 0.00000 0.00000 -0.00002 -0.00002 -0.00430 D22 3.11592 0.00004 -0.00002 -0.00008 -0.00010 3.11583 D23 -3.13941 -0.00001 0.00001 0.00002 0.00003 -3.13938 D24 -0.01921 0.00002 -0.00001 -0.00004 -0.00005 -0.01925 D25 0.00571 0.00003 0.00001 0.00000 0.00001 0.00572 D26 -3.12366 0.00011 0.00002 -0.00002 -0.00000 -3.12366 D27 -3.11479 -0.00000 0.00002 0.00006 0.00008 -3.11471 D28 0.03902 0.00007 0.00004 0.00004 0.00008 0.03909 D29 0.01206 0.00055 0.00002 -0.00018 -0.00016 0.01190 D30 -2.99287 -0.00069 0.00007 -0.00007 0.00000 -2.99286 D31 3.14128 0.00047 0.00001 -0.00016 -0.00015 3.14113 D32 0.13635 -0.00076 0.00006 -0.00005 0.00001 0.13636 D33 -0.00068 -0.00055 0.00001 0.00019 0.00020 -0.00048 D34 3.10425 -0.00047 -0.00000 0.00019 0.00018 3.10443 D35 3.00729 0.00066 -0.00003 0.00008 0.00005 3.00734 D36 -0.17096 0.00074 -0.00005 0.00008 0.00003 -0.17093 D37 -0.73304 0.00471 -0.00000 0.00000 0.00000 -0.73304 D38 2.42455 0.00061 -0.00003 -0.00003 -0.00006 2.42449 D39 2.54203 0.00350 0.00004 0.00011 0.00015 2.54218 D40 -0.58357 -0.00061 0.00001 0.00008 0.00009 -0.58348 D41 -0.01215 0.00020 -0.00003 -0.00008 -0.00011 -0.01226 D42 3.12929 0.00012 -0.00003 -0.00005 -0.00007 3.12922 D43 -3.11921 0.00012 -0.00002 -0.00008 -0.00009 -3.11930 D44 0.02223 0.00005 -0.00001 -0.00004 -0.00006 0.02218 D45 -3.13294 -0.00010 0.00002 0.00003 0.00005 -3.13289 D46 -0.01854 -0.00007 0.00001 0.00006 0.00007 -0.01847 D47 -0.02729 -0.00003 0.00000 0.00003 0.00003 -0.02726 D48 3.08711 0.00001 -0.00000 0.00006 0.00006 3.08717 D49 0.01367 0.00015 0.00002 -0.00004 -0.00002 0.01364 D50 -3.12937 -0.00004 0.00001 0.00001 0.00002 -3.12936 D51 -3.12777 0.00023 0.00002 -0.00007 -0.00006 -3.12783 D52 0.01237 0.00004 0.00001 -0.00003 -0.00002 0.01235 D53 -0.00383 -0.00003 0.00001 0.00004 0.00005 -0.00378 D54 -3.13986 0.00001 0.00001 0.00001 0.00002 -3.13984 D55 3.13761 -0.00011 0.00002 0.00007 0.00009 3.13770 D56 0.00158 -0.00007 0.00001 0.00005 0.00006 0.00164 D57 -0.01062 -0.00001 -0.00000 -0.00001 -0.00001 -0.01063 D58 -3.14040 0.00001 0.00001 -0.00000 0.00000 -3.14039 D59 3.12528 -0.00004 -0.00000 0.00001 0.00001 3.12529 D60 -0.00450 -0.00002 0.00001 0.00002 0.00003 -0.00447 D61 0.00589 0.00002 -0.00001 -0.00001 -0.00001 0.00588 D62 -3.12207 0.00000 -0.00002 -0.00003 -0.00004 -3.12211 D63 3.13576 0.00000 -0.00002 -0.00002 -0.00003 3.13573 D64 0.00780 -0.00001 -0.00002 -0.00004 -0.00006 0.00774 D65 0.01370 -0.00000 0.00001 -0.00000 0.00000 0.01370 D66 -3.10094 -0.00004 0.00001 -0.00004 -0.00002 -3.10097 D67 -3.14155 0.00001 0.00001 0.00002 0.00003 -3.14152 D68 0.02699 -0.00002 0.00002 -0.00001 0.00001 0.02700 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.126121D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4296 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4454 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3979 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3682 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.423 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3718 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4316 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0819 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4216 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4207 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4862 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4434 -DE/DX = 0.0 ! ! R16 R(8,15) 1.432 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3982 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4291 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3689 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4224 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3721 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0844 -DE/DX = 0.0 ! ! R27 R(20,21) 1.219 -DE/DX = 0.0 ! ! R28 R(20,22) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5512 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.9175 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5306 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8941 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2639 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8419 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7697 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.448 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.7823 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2257 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3121 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.4611 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9717 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.2369 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.7804 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.5869 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9925 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.417 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 120.6782 -DE/DX = 0.0002 ! ! A20 A(6,7,20) 120.5722 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.2994 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4388 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 123.1928 -DE/DX = 0.0001 ! ! A24 A(9,8,15) 117.3369 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.1856 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.6192 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.1951 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.1668 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9173 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.9159 -DE/DX = 0.0 ! ! A31 A(9,12,13) 120.9999 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2617 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7376 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.7312 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.5083 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.7571 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.9813 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4174 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.5967 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.3132 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.7958 -DE/DX = 0.0 ! ! A42 A(14,15,16) 118.873 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.278 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.4238 -DE/DX = 0.0 ! ! A45 A(21,20,22) 119.2921 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0627 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.8725 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7741 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.1611 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) -0.2352 -DE/DX = -0.0001 ! ! D6 D(2,1,6,7) 179.0968 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) -179.9506 -DE/DX = -0.0001 ! ! D8 D(10,1,6,7) -0.6187 -DE/DX = -0.0002 ! ! D9 D(2,1,10,9) -179.8353 -DE/DX = -0.0002 ! ! D10 D(2,1,10,11) 0.2478 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.1238 -DE/DX = -0.0001 ! ! D12 D(6,1,10,11) 179.9592 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0302 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9527 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.9637 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.1137 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0603 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.6906 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.8628 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.2325 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2451 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.5293 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.8748 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.1004 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.3273 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -178.9726 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) -178.4646 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 2.2355 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) 0.6912 -DE/DX = 0.0005 ! ! D30 D(1,6,7,20) -171.4785 -DE/DX = -0.0007 ! ! D31 D(5,6,7,8) 179.9819 -DE/DX = 0.0005 ! ! D32 D(5,6,7,20) 7.8121 -DE/DX = -0.0008 ! ! D33 D(6,7,8,9) -0.039 -DE/DX = -0.0005 ! ! D34 D(6,7,8,15) 177.8603 -DE/DX = -0.0005 ! ! D35 D(20,7,8,9) 172.3052 -DE/DX = 0.0007 ! ! D36 D(20,7,8,15) -9.7955 -DE/DX = 0.0007 ! ! D37 D(6,7,20,21) -42.0001 -DE/DX = 0.0047 ! ! D38 D(6,7,20,22) 138.9162 -DE/DX = 0.0006 ! ! D39 D(8,7,20,21) 145.6473 -DE/DX = 0.0035 ! ! D40 D(8,7,20,22) -33.4364 -DE/DX = -0.0006 ! ! D41 D(7,8,9,10) -0.6963 -DE/DX = 0.0002 ! ! D42 D(7,8,9,12) 179.295 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) -178.7174 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) 1.2739 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.5041 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) -1.0622 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) -1.5635 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 176.8783 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.783 -DE/DX = 0.0002 ! ! D50 D(8,9,10,11) -179.3 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.2081 -DE/DX = 0.0002 ! ! D52 D(12,9,10,11) 0.7089 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.2192 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.9008 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.7719 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) 0.0903 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) -0.6083 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9315 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.0654 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.2579 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.3376 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -178.8813 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.6659 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.4471 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.7848 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -177.6711 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.9977 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.5464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00741326 RMS(Int)= 0.00575694 Iteration 2 RMS(Cart)= 0.00016747 RMS(Int)= 0.00575491 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00575491 Iteration 1 RMS(Cart)= 0.00313510 RMS(Int)= 0.00245157 Iteration 2 RMS(Cart)= 0.00133278 RMS(Int)= 0.00273480 Iteration 3 RMS(Cart)= 0.00056748 RMS(Int)= 0.00299984 Iteration 4 RMS(Cart)= 0.00024179 RMS(Int)= 0.00313199 Iteration 5 RMS(Cart)= 0.00010306 RMS(Int)= 0.00319129 Iteration 6 RMS(Cart)= 0.00004393 RMS(Int)= 0.00321707 Iteration 7 RMS(Cart)= 0.00001873 RMS(Int)= 0.00322815 Iteration 8 RMS(Cart)= 0.00000798 RMS(Int)= 0.00323289 Iteration 9 RMS(Cart)= 0.00000340 RMS(Int)= 0.00323491 Iteration 10 RMS(Cart)= 0.00000145 RMS(Int)= 0.00323578 Iteration 11 RMS(Cart)= 0.00000062 RMS(Int)= 0.00323614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014699 0.056916 0.003296 2 6 0 0.002003 0.108551 1.431886 3 6 0 1.180138 0.232517 2.116627 4 6 0 2.408027 0.312397 1.401696 5 6 0 2.436998 0.268108 0.030909 6 6 0 1.230050 0.134563 -0.727143 7 6 0 1.199606 0.059150 -2.146034 8 6 0 -0.032317 -0.060714 -2.842650 9 6 0 -1.265003 -0.122020 -2.094297 10 6 0 -1.217971 -0.071507 -0.697372 11 1 0 -2.149350 -0.128887 -0.137244 12 6 0 -2.508621 -0.230659 -2.789868 13 6 0 -2.550108 -0.272403 -4.157509 14 6 0 -1.341024 -0.193743 -4.902823 15 6 0 -0.127864 -0.083735 -4.271264 16 1 0 0.769184 0.011350 -4.873003 17 1 0 -1.381417 -0.208866 -5.988559 18 1 0 -3.499978 -0.353672 -4.678143 19 1 0 -3.423942 -0.273433 -2.204494 20 6 0 2.461667 -0.035331 -2.925199 21 8 0 3.516433 0.514708 -2.658052 22 1 0 2.417774 -0.735619 -3.785368 23 1 0 3.377307 0.353241 -0.497314 24 1 0 3.338820 0.416021 1.952892 25 1 0 1.184327 0.272084 3.202330 26 1 0 -0.946154 0.046402 1.960515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429621 0.000000 3 C 2.434058 1.368298 0.000000 4 C 2.808984 2.414832 1.423101 0.000000 5 C 2.460930 2.813787 2.435402 1.371808 0.000000 6 C 1.445327 2.483985 2.845894 2.439509 1.431502 7 C 2.468635 3.773355 4.266229 3.756434 2.512743 8 C 2.848430 4.278024 5.113752 4.910087 3.803022 9 C 2.448504 3.753989 4.882242 5.089384 4.286433 10 C 1.398318 2.460589 3.709710 4.207295 3.742262 11 H 2.147327 2.673363 4.036835 4.830399 4.606568 12 C 3.755544 4.923566 6.155905 6.483637 5.715304 13 C 4.883549 6.156276 7.316725 7.471937 6.534999 14 C 5.088416 6.482565 7.470652 7.352450 6.231249 15 C 4.278370 5.707868 6.528095 6.226566 5.021055 16 H 4.939113 6.352137 7.005193 6.492171 5.186124 17 H 6.151494 7.554972 8.511781 8.321506 7.144353 18 H 5.850780 7.057619 8.271397 8.503682 7.603253 19 H 4.075096 5.010616 6.334479 6.881836 6.296103 20 C 3.836271 5.005481 5.209037 4.341176 2.971743 21 O 4.445362 5.407752 5.323107 4.213200 2.908007 22 H 4.571544 5.811051 6.107583 5.291887 3.946113 23 H 3.441529 3.895428 3.416842 2.132465 1.081872 24 H 3.895635 3.391214 2.172646 1.086707 2.128188 25 H 3.423124 2.135206 1.086432 2.177464 3.409856 26 H 2.167585 1.087342 2.140124 3.410801 3.901058 6 7 8 9 10 6 C 0.000000 7 C 1.421220 0.000000 8 C 2.471250 1.420308 0.000000 9 C 2.856613 2.471800 1.443366 0.000000 10 C 2.456860 2.821413 2.451144 1.398628 0.000000 11 H 3.440601 3.909745 3.435943 2.147597 1.088349 12 C 4.285544 3.774846 2.482691 1.429059 2.463665 13 C 5.120804 4.268058 2.848322 2.435355 3.713152 14 C 4.914725 3.757479 2.444325 2.810471 4.209026 15 C 3.801628 2.509820 1.431990 2.456366 3.736467 16 H 4.173217 2.761143 2.184017 3.446290 4.625100 17 H 5.883894 4.636649 3.426188 3.896969 5.295492 18 H 6.182390 5.354259 3.934404 3.424184 4.597141 19 H 4.899865 4.635863 3.457690 2.167046 2.679272 20 C 2.525311 1.486211 2.495479 3.819160 4.301657 21 O 3.016698 2.416068 3.599835 4.856478 5.157761 22 H 3.394208 2.191577 2.710565 4.098667 4.816161 23 H 2.170565 2.747207 4.159025 4.932268 4.619200 24 H 3.421800 4.637325 5.881247 6.153407 5.293952 25 H 3.932144 5.352623 6.175173 5.848828 4.593122 26 H 3.459356 4.633378 4.890497 4.070814 2.674351 11 12 13 14 15 11 H 0.000000 12 C 2.678777 0.000000 13 C 4.042739 1.368907 0.000000 14 C 4.834082 2.414379 1.422520 0.000000 15 C 4.602018 2.807869 2.432242 1.372125 0.000000 16 H 5.564614 3.891276 3.407366 2.120361 1.084355 17 H 5.902034 3.391561 2.173158 1.086591 2.129826 18 H 4.742836 2.136236 1.086240 2.176497 3.407282 19 H 2.432900 1.087338 2.139593 3.409675 3.895081 20 C 5.389149 4.975966 5.166496 4.289120 2.918887 21 O 6.234565 6.072416 6.298479 5.397758 4.030072 22 H 5.876697 5.051275 5.003290 3.958649 2.672325 23 H 5.559320 6.343571 6.994477 6.478453 5.169126 24 H 5.897932 7.556755 8.514130 8.323076 7.141972 25 H 4.735708 7.056703 8.271016 8.502229 7.596252 26 H 2.424664 5.008413 6.332813 6.878881 6.286620 16 17 18 19 20 16 H 0.000000 17 H 2.432704 0.000000 18 H 4.289168 2.495287 0.000000 19 H 4.978389 4.300607 2.476118 0.000000 20 C 2.580818 4.917681 6.222167 5.934350 0.000000 21 O 3.564653 5.966973 7.352882 6.999693 1.219197 22 H 2.111578 4.423276 5.996893 6.069467 1.110055 23 H 5.105473 7.288017 8.079363 7.040183 2.623740 24 H 7.304768 9.259469 9.556789 7.968322 4.976835 25 H 8.090200 9.554412 9.188914 7.125130 6.266795 26 H 7.045608 7.965073 7.124174 4.856854 5.957359 21 22 23 24 25 21 O 0.000000 22 H 2.010276 0.000000 23 H 2.171225 3.594109 0.000000 24 H 4.615419 5.924714 2.451312 0.000000 25 H 6.312026 7.166923 4.301524 2.494725 0.000000 26 H 6.439345 6.703935 4.982709 4.300893 2.476285 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9714293 0.4433631 0.3052480 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0406556537 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002699 -0.000098 0.003171 Rot= 0.999999 0.000617 0.000557 0.001310 Ang= 0.18 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) = -652.844230990 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059010 -0.000218745 -0.000036620 2 6 -0.000105509 -0.000026576 -0.000050887 3 6 0.000124472 0.000096641 0.000019100 4 6 -0.000498231 -0.000056606 0.000217359 5 6 0.000290226 -0.000038464 0.000345152 6 6 0.000111579 0.002938016 0.000209845 7 6 0.001170468 -0.002620019 -0.001378785 8 6 -0.000463848 -0.000360432 0.000399255 9 6 -0.000099775 -0.000242777 0.000110964 10 6 0.000161607 0.000198824 -0.000173065 11 1 -0.000011816 0.000014835 -0.000002621 12 6 -0.000048843 -0.000024603 0.000012073 13 6 -0.000011710 0.000040454 0.000030718 14 6 -0.000005621 -0.000000549 0.000101630 15 6 -0.000031479 0.000000828 -0.000030407 16 1 -0.000069377 -0.000047096 0.000035102 17 1 -0.000002679 0.000012082 0.000000734 18 1 0.000003261 -0.000006466 0.000001058 19 1 -0.000013634 -0.000043166 -0.000013397 20 6 0.000184529 -0.001656421 0.002565681 21 8 0.000680951 -0.000454993 -0.000674426 22 1 -0.000848268 0.002616255 -0.002005691 23 1 -0.000430759 -0.000056704 0.000280904 24 1 0.000004040 -0.000023384 0.000003268 25 1 -0.000030778 -0.000000774 0.000018305 26 1 0.000000203 -0.000040158 0.000014748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938016 RMS 0.000737936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003555227 RMS 0.000555421 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01147 0.01355 0.01612 0.01674 0.01710 Eigenvalues --- 0.01828 0.01899 0.02016 0.02065 0.02082 Eigenvalues --- 0.02150 0.02160 0.02187 0.02212 0.02235 Eigenvalues --- 0.02407 0.02507 0.02544 0.02607 0.02640 Eigenvalues --- 0.02797 0.04575 0.12414 0.13131 0.13887 Eigenvalues --- 0.14316 0.14924 0.15234 0.15512 0.15785 Eigenvalues --- 0.15976 0.16005 0.19476 0.20504 0.21157 Eigenvalues --- 0.21486 0.21886 0.22246 0.22738 0.23809 Eigenvalues --- 0.24441 0.24683 0.28566 0.29701 0.31332 Eigenvalues --- 0.32438 0.33338 0.34770 0.35011 0.35140 Eigenvalues --- 0.35153 0.35190 0.35207 0.35282 0.35314 Eigenvalues --- 0.35961 0.36546 0.37703 0.38132 0.39188 Eigenvalues --- 0.40583 0.41836 0.43883 0.45598 0.47648 Eigenvalues --- 0.48798 0.49795 0.50218 0.50393 0.56207 Eigenvalues --- 0.866651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.87185355D-04 EMin= 1.14668255D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01397337 RMS(Int)= 0.00051717 Iteration 2 RMS(Cart)= 0.00051462 RMS(Int)= 0.00012845 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00012845 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70159 -0.00007 0.00000 -0.00026 -0.00026 2.70133 R2 2.73127 0.00058 0.00000 0.00004 0.00004 2.73132 R3 2.64244 -0.00038 0.00000 -0.00106 -0.00106 2.64137 R4 2.58571 -0.00032 0.00000 -0.00015 -0.00015 2.58555 R5 2.05478 0.00001 0.00000 0.00000 0.00000 2.05478 R6 2.68927 -0.00036 0.00000 -0.00102 -0.00102 2.68825 R7 2.05306 0.00002 0.00000 0.00000 0.00000 2.05306 R8 2.59234 0.00028 0.00000 0.00083 0.00083 2.59317 R9 2.05358 0.00000 0.00000 0.00008 0.00008 2.05366 R10 2.70515 0.00032 0.00000 -0.00019 -0.00019 2.70496 R11 2.04444 -0.00052 0.00000 -0.00085 -0.00085 2.04359 R12 2.68572 0.00169 0.00000 0.00400 0.00401 2.68972 R13 2.68399 0.00070 0.00000 0.00453 0.00453 2.68852 R14 2.80853 0.00004 0.00000 -0.00364 -0.00364 2.80489 R15 2.72757 -0.00007 0.00000 0.00052 0.00052 2.72809 R16 2.70607 0.00003 0.00000 0.00072 0.00072 2.70679 R17 2.64302 -0.00071 0.00000 -0.00133 -0.00134 2.64169 R18 2.70053 0.00002 0.00000 0.00008 0.00008 2.70060 R19 2.05668 0.00001 0.00000 0.00006 0.00006 2.05675 R20 2.58686 -0.00016 0.00000 -0.00052 -0.00052 2.58634 R21 2.05477 0.00001 0.00000 -0.00002 -0.00002 2.05475 R22 2.68817 -0.00010 0.00000 -0.00075 -0.00075 2.68742 R23 2.05270 -0.00000 0.00000 -0.00005 -0.00005 2.05265 R24 2.59294 -0.00001 0.00000 0.00029 0.00029 2.59323 R25 2.05336 -0.00000 0.00000 0.00004 0.00004 2.05340 R26 2.04913 -0.00008 0.00000 -0.00091 -0.00091 2.04822 R27 2.30395 0.00024 0.00000 0.00146 0.00146 2.30541 R28 2.09770 -0.00006 0.00000 -0.00168 -0.00168 2.09602 A1 2.08635 0.00047 0.00000 0.00224 0.00224 2.08859 A2 2.11074 -0.00091 0.00000 -0.00270 -0.00270 2.10804 A3 2.08609 0.00045 0.00000 0.00046 0.00045 2.08655 A4 2.10994 0.00009 0.00000 -0.00020 -0.00020 2.10974 A5 2.06413 -0.00003 0.00000 -0.00016 -0.00016 2.06397 A6 2.10911 -0.00006 0.00000 0.00036 0.00036 2.10948 A7 2.09047 -0.00020 0.00000 -0.00135 -0.00135 2.08911 A8 2.10217 0.00007 0.00000 0.00064 0.00064 2.10280 A9 2.09055 0.00013 0.00000 0.00072 0.00072 2.09127 A10 2.11579 0.00028 0.00000 0.00125 0.00125 2.11704 A11 2.08240 -0.00014 0.00000 -0.00026 -0.00026 2.08213 A12 2.08499 -0.00014 0.00000 -0.00099 -0.00099 2.08400 A13 2.11106 0.00020 0.00000 0.00059 0.00059 2.11165 A14 2.09867 -0.00013 0.00000 0.00101 0.00101 2.09968 A15 2.07327 -0.00007 0.00000 -0.00161 -0.00161 2.07167 A16 2.05275 -0.00084 0.00000 -0.00252 -0.00252 2.05023 A17 2.07516 -0.00041 0.00000 0.00181 0.00181 2.07698 A18 2.15519 0.00124 0.00000 0.00069 0.00069 2.15588 A19 2.10915 -0.00084 0.00000 -0.00454 -0.00455 2.10460 A20 2.10434 0.00225 0.00000 0.00500 0.00497 2.10931 A21 2.06468 -0.00135 0.00000 -0.00151 -0.00154 2.06314 A22 2.08294 0.00065 0.00000 0.00164 0.00165 2.08458 A23 2.15142 -0.00031 0.00000 0.00203 0.00203 2.15345 A24 2.04833 -0.00033 0.00000 -0.00374 -0.00375 2.04458 A25 2.08013 -0.00006 0.00000 0.00036 0.00035 2.08048 A26 2.08757 0.00026 0.00000 0.00256 0.00256 2.09014 A27 2.11548 -0.00020 0.00000 -0.00292 -0.00292 2.11256 A28 2.13261 0.00020 0.00000 0.00034 0.00033 2.13294 A29 2.07529 -0.00009 0.00000 -0.00012 -0.00012 2.07517 A30 2.07527 -0.00011 0.00000 -0.00021 -0.00021 2.07507 A31 2.11178 -0.00003 0.00000 0.00014 0.00013 2.11191 A32 2.06408 0.00004 0.00000 -0.00050 -0.00050 2.06358 A33 2.10731 -0.00001 0.00000 0.00036 0.00036 2.10767 A34 2.08979 -0.00010 0.00000 -0.00168 -0.00168 2.08811 A35 2.10324 0.00005 0.00000 0.00089 0.00089 2.10413 A36 2.09009 0.00005 0.00000 0.00078 0.00078 2.09087 A37 2.11153 0.00007 0.00000 0.00121 0.00121 2.11274 A38 2.08422 -0.00004 0.00000 -0.00014 -0.00014 2.08408 A39 2.08736 -0.00003 0.00000 -0.00107 -0.00107 2.08629 A40 2.11703 0.00013 0.00000 0.00143 0.00143 2.11847 A41 2.09095 -0.00005 0.00000 0.00176 0.00176 2.09270 A42 2.07491 -0.00008 0.00000 -0.00324 -0.00324 2.07167 A43 2.20322 0.00149 0.00000 0.00723 0.00635 2.20956 A44 1.99629 -0.00042 0.00000 0.00101 0.00013 1.99642 A45 2.08129 -0.00086 0.00000 -0.00322 -0.00410 2.07720 D1 0.00176 0.00001 0.00000 -0.00081 -0.00081 0.00094 D2 -3.13949 0.00000 0.00000 -0.00015 -0.00015 -3.13964 D3 3.14013 0.00006 0.00000 -0.00232 -0.00232 3.13780 D4 -0.00112 0.00005 0.00000 -0.00166 -0.00166 -0.00278 D5 -0.00525 0.00003 0.00000 0.00247 0.00247 -0.00278 D6 3.12320 -0.00010 0.00000 0.00106 0.00106 3.12426 D7 3.13953 -0.00001 0.00000 0.00396 0.00397 -3.13969 D8 -0.01522 -0.00014 0.00000 0.00255 0.00255 -0.01266 D9 3.13938 -0.00009 0.00000 0.00119 0.00119 3.14057 D10 0.00344 -0.00002 0.00000 -0.00059 -0.00059 0.00284 D11 -0.00543 -0.00004 0.00000 -0.00031 -0.00032 -0.00575 D12 -3.14138 0.00003 0.00000 -0.00210 -0.00210 3.13971 D13 0.00072 -0.00003 0.00000 -0.00103 -0.00104 -0.00031 D14 3.14048 -0.00000 0.00000 0.00001 0.00001 3.14049 D15 -3.14123 -0.00003 0.00000 -0.00171 -0.00172 3.14024 D16 -0.00147 0.00000 0.00000 -0.00067 -0.00067 -0.00214 D17 0.00048 0.00002 0.00000 0.00119 0.00119 0.00168 D18 3.13599 0.00004 0.00000 0.00146 0.00146 3.13745 D19 -3.13929 -0.00001 0.00000 0.00015 0.00015 -3.13913 D20 -0.00378 0.00001 0.00000 0.00042 0.00042 -0.00336 D21 -0.00423 0.00001 0.00000 0.00056 0.00056 -0.00367 D22 3.11676 0.00004 0.00000 0.00029 0.00029 3.11705 D23 -3.13972 -0.00001 0.00000 0.00029 0.00029 -3.13943 D24 -0.01874 0.00002 0.00000 0.00002 0.00002 -0.01872 D25 0.00651 -0.00004 0.00000 -0.00236 -0.00236 0.00415 D26 -3.12128 0.00010 0.00000 -0.00089 -0.00089 -3.12217 D27 -3.11477 -0.00006 0.00000 -0.00213 -0.00213 -3.11690 D28 0.04062 0.00008 0.00000 -0.00065 -0.00065 0.03997 D29 0.02416 0.00033 0.00000 -0.00226 -0.00226 0.02190 D30 -3.00812 -0.00022 0.00000 0.00924 0.00925 -2.99887 D31 -3.13141 0.00018 0.00000 -0.00378 -0.00378 -3.13519 D32 0.11950 -0.00037 0.00000 0.00772 0.00773 0.12723 D33 -0.01273 -0.00037 0.00000 -0.00032 -0.00033 -0.01306 D34 3.09387 -0.00028 0.00000 -0.00285 -0.00287 3.09100 D35 3.02197 0.00040 0.00000 -0.01116 -0.01113 3.01084 D36 -0.15461 0.00049 0.00000 -0.01370 -0.01367 -0.16828 D37 -0.62832 0.00043 0.00000 0.00000 0.00000 -0.62832 D38 2.43802 0.00356 0.00000 0.07889 0.07887 2.51689 D39 2.61985 -0.00014 0.00000 0.01142 0.01144 2.63129 D40 -0.59699 0.00299 0.00000 0.09030 0.09031 -0.50668 D41 -0.00787 0.00019 0.00000 0.00263 0.00264 -0.00524 D42 3.13193 0.00011 0.00000 0.00180 0.00180 3.13373 D43 -3.11653 0.00010 0.00000 0.00491 0.00492 -3.11161 D44 0.02327 0.00003 0.00000 0.00408 0.00408 0.02736 D45 -3.13523 -0.00010 0.00000 -0.00024 -0.00024 -3.13548 D46 -0.01998 -0.00006 0.00000 -0.00241 -0.00242 -0.02239 D47 -0.02798 0.00000 0.00000 -0.00263 -0.00263 -0.03061 D48 3.08727 0.00004 0.00000 -0.00481 -0.00481 3.08247 D49 0.01703 0.00002 0.00000 -0.00230 -0.00230 0.01473 D50 -3.13021 -0.00005 0.00000 -0.00052 -0.00052 -3.13073 D51 -3.12274 0.00010 0.00000 -0.00146 -0.00146 -3.12420 D52 0.01320 0.00003 0.00000 0.00032 0.00032 0.01353 D53 -0.00446 -0.00004 0.00000 -0.00265 -0.00265 -0.00711 D54 -3.13973 -0.00001 0.00000 -0.00223 -0.00224 3.14122 D55 3.13531 -0.00012 0.00000 -0.00349 -0.00350 3.13181 D56 0.00004 -0.00009 0.00000 -0.00308 -0.00308 -0.00305 D57 -0.01077 0.00001 0.00000 -0.00045 -0.00045 -0.01122 D58 -3.14009 0.00001 0.00000 0.00026 0.00026 -3.13984 D59 3.12434 -0.00001 0.00000 -0.00087 -0.00088 3.12346 D60 -0.00498 -0.00001 0.00000 -0.00017 -0.00017 -0.00515 D61 0.00641 0.00002 0.00000 0.00199 0.00199 0.00840 D62 -3.12198 -0.00001 0.00000 0.00241 0.00242 -3.11957 D63 3.13583 0.00002 0.00000 0.00129 0.00128 3.13711 D64 0.00743 -0.00001 0.00000 0.00172 0.00171 0.00915 D65 0.01361 -0.00002 0.00000 -0.00033 -0.00032 0.01329 D66 -3.10188 -0.00006 0.00000 0.00175 0.00175 -3.10013 D67 -3.14120 0.00000 0.00000 -0.00075 -0.00075 3.14124 D68 0.02649 -0.00004 0.00000 0.00133 0.00133 0.02782 Item Value Threshold Converged? Maximum Force 0.003500 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.090699 0.001800 NO RMS Displacement 0.013866 0.001200 NO Predicted change in Energy=-2.984320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012375 0.060215 0.003313 2 6 0 -0.001227 0.113836 1.431745 3 6 0 1.174494 0.236521 2.120689 4 6 0 2.403893 0.311582 1.408914 5 6 0 2.437787 0.265400 0.037862 6 6 0 1.233719 0.135238 -0.725149 7 6 0 1.207998 0.059031 -2.146216 8 6 0 -0.026796 -0.062066 -2.842425 9 6 0 -1.259981 -0.123878 -2.094406 10 6 0 -1.214295 -0.069672 -0.698284 11 1 0 -2.146232 -0.126992 -0.139012 12 6 0 -2.504910 -0.235805 -2.787188 13 6 0 -2.549569 -0.277373 -4.154461 14 6 0 -1.341646 -0.194531 -4.900444 15 6 0 -0.127287 -0.083087 -4.271111 16 1 0 0.765784 0.016600 -4.877136 17 1 0 -1.383130 -0.207124 -5.986190 18 1 0 -3.499995 -0.360905 -4.673665 19 1 0 -3.418503 -0.280802 -2.199308 20 6 0 2.466496 -0.049697 -2.925617 21 8 0 3.531444 0.485814 -2.665923 22 1 0 2.391492 -0.687623 -3.829872 23 1 0 3.379401 0.346592 -0.487723 24 1 0 3.333570 0.412865 1.962509 25 1 0 1.175370 0.277683 3.206342 26 1 0 -0.951617 0.053598 1.956572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429482 0.000000 3 C 2.433727 1.368216 0.000000 4 C 2.806644 2.413343 1.422561 0.000000 5 C 2.458982 2.813303 2.436168 1.372248 0.000000 6 C 1.445350 2.485506 2.848256 2.440211 1.431401 7 C 2.471798 3.777172 4.270726 3.759373 2.514987 8 C 2.848400 4.277864 5.115149 4.911389 3.804925 9 C 2.447618 3.751628 4.880941 5.087912 4.286210 10 C 1.397755 2.458095 3.707651 4.204393 3.740573 11 H 2.146776 2.669517 4.033065 4.826185 4.604182 12 C 3.753299 4.918341 6.152103 6.480992 5.715100 13 C 4.882458 6.152461 7.315069 7.472268 6.537881 14 C 5.087110 6.479848 7.470815 7.354808 6.235585 15 C 4.278368 5.707647 6.530842 6.230996 5.026758 16 H 4.942289 6.356079 7.013200 6.502680 5.197567 17 H 6.150170 7.552379 8.512330 8.324552 7.149258 18 H 5.849355 7.052856 8.268677 8.503287 7.605787 19 H 4.070569 5.001805 6.326580 6.875353 6.292805 20 C 3.838687 5.010290 5.216934 4.350012 2.980322 21 O 4.456973 5.423007 5.341256 4.231550 2.924913 22 H 4.585973 5.835414 6.143640 5.333239 3.983687 23 H 3.439081 3.894506 3.417243 2.133090 1.081420 24 H 3.893349 3.389985 2.172033 1.086750 2.128013 25 H 3.423073 2.135514 1.086433 2.177422 3.410735 26 H 2.167358 1.087342 2.140267 3.409682 3.900560 6 7 8 9 10 6 C 0.000000 7 C 1.423340 0.000000 8 C 2.471979 1.422705 0.000000 9 C 2.856667 2.475291 1.443641 0.000000 10 C 2.456722 2.824991 2.451031 1.397921 0.000000 11 H 3.440406 3.913353 3.435792 2.146862 1.088383 12 C 4.285677 3.779347 2.484811 1.429098 2.461059 13 C 5.122860 4.273819 2.851698 2.435246 3.710964 14 C 4.916741 3.761749 2.445776 2.808115 4.205943 15 C 3.804451 2.513636 1.432370 2.454120 3.734549 16 H 4.179956 2.766818 2.185045 3.444858 4.625037 17 H 5.885887 4.640064 3.426944 3.894622 5.292387 18 H 6.184253 5.359995 3.937748 3.424386 4.594877 19 H 4.897898 4.639269 3.459064 2.166759 2.675104 20 C 2.529031 1.484286 2.494710 3.818776 4.302283 21 O 3.028043 2.418809 3.604497 4.863755 5.167418 22 H 3.414212 2.189258 2.685980 4.082023 4.815642 23 H 2.169100 2.747413 4.160985 4.932205 4.617322 24 H 3.421982 4.639491 5.882602 6.152022 5.291100 25 H 3.934504 5.357121 6.176424 5.847232 4.590997 26 H 3.460345 4.636468 4.888665 4.066572 2.670665 11 12 13 14 15 11 H 0.000000 12 C 2.674571 0.000000 13 C 4.038456 1.368633 0.000000 14 C 4.829405 2.412620 1.422122 0.000000 15 C 4.599164 2.806856 2.432859 1.372278 0.000000 16 H 5.563297 3.889605 3.405913 2.118108 1.083873 17 H 5.897308 3.390107 2.172728 1.086612 2.129325 18 H 4.738192 2.136501 1.086214 2.176598 3.407989 19 H 2.426345 1.087327 2.139551 3.408359 3.894042 20 C 5.389657 4.976814 5.169410 4.292186 2.922187 21 O 6.244743 6.080544 6.306895 5.403976 4.035665 22 H 5.876027 5.026538 4.968677 3.914790 2.627623 23 H 5.556843 6.344434 6.999070 6.484844 5.176438 24 H 5.893731 7.554353 8.514991 8.326266 7.147134 25 H 4.731617 7.051988 8.268293 8.501667 7.598643 26 H 2.418923 4.999973 6.325165 6.872580 6.283489 16 17 18 19 20 16 H 0.000000 17 H 2.428556 0.000000 18 H 4.287281 2.495493 0.000000 19 H 4.976692 4.299843 2.476994 0.000000 20 C 2.589449 4.920519 6.225073 5.934151 0.000000 21 O 3.571905 5.971380 7.361324 7.007652 1.219971 22 H 2.058062 4.373598 5.960566 6.048164 1.109167 23 H 5.119262 7.295303 8.083857 7.038085 2.633205 24 H 7.316509 9.263556 9.556942 7.961933 4.985937 25 H 8.098058 9.554246 9.184843 7.115942 6.274959 26 H 7.046304 7.958747 7.115201 4.844449 5.960700 21 22 23 24 25 21 O 0.000000 22 H 2.007791 0.000000 23 H 2.187933 3.635316 0.000000 24 H 4.633234 5.970784 2.451557 0.000000 25 H 6.330710 7.205490 4.302165 2.494639 0.000000 26 H 6.453844 6.723743 4.981781 4.300225 2.477138 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9682110 0.4434361 0.3048856 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7113889903 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002388 0.002607 0.001187 Rot= 0.999999 0.000968 0.000249 0.001288 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.844523774 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002657 0.000004880 -0.000004449 2 6 -0.000006652 0.000007786 -0.000021711 3 6 0.000020819 -0.000007548 0.000002324 4 6 0.000016920 0.000004095 -0.000004203 5 6 0.000001299 0.000008910 -0.000025601 6 6 0.000170457 0.002677331 -0.000186229 7 6 0.000167463 -0.005316681 0.001100473 8 6 0.000029917 0.000017148 0.000008538 9 6 -0.000003002 -0.000000549 0.000029558 10 6 -0.000018516 0.000007000 -0.000006490 11 1 0.000001163 -0.000006790 -0.000003245 12 6 -0.000003864 -0.000002631 -0.000009326 13 6 -0.000007537 -0.000001230 0.000016728 14 6 0.000041219 -0.000004240 -0.000001186 15 6 -0.000073556 -0.000010722 -0.000015476 16 1 -0.000007846 -0.000013427 -0.000017245 17 1 0.000001874 0.000008808 0.000000712 18 1 -0.000000839 -0.000002716 0.000004540 19 1 -0.000003138 -0.000001903 -0.000001056 20 6 -0.001174623 0.005279431 -0.002819608 21 8 0.000818016 -0.002700692 0.001940911 22 1 0.000014628 0.000056639 0.000026540 23 1 0.000023222 -0.000011028 -0.000011436 24 1 -0.000000157 0.000005185 -0.000003818 25 1 -0.000007451 -0.000002515 -0.000002744 26 1 0.000002838 0.000005458 0.000003500 ------------------------------------------------------------------- Cartesian Forces: Max 0.005316681 RMS 0.001048129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003636826 RMS 0.000406770 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-04 DEPred=-2.98D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.6864D+00 3.7307D-01 Trust test= 9.81D-01 RLast= 1.24D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01158 0.01355 0.01611 0.01671 0.01710 Eigenvalues --- 0.01827 0.01899 0.02017 0.02065 0.02082 Eigenvalues --- 0.02150 0.02160 0.02186 0.02212 0.02235 Eigenvalues --- 0.02408 0.02507 0.02543 0.02607 0.02639 Eigenvalues --- 0.02796 0.04549 0.12413 0.13130 0.13888 Eigenvalues --- 0.14314 0.14923 0.15234 0.15512 0.15785 Eigenvalues --- 0.15977 0.16005 0.19471 0.20497 0.21156 Eigenvalues --- 0.21485 0.21930 0.22248 0.22738 0.23808 Eigenvalues --- 0.24442 0.24684 0.28586 0.29783 0.31360 Eigenvalues --- 0.32441 0.33349 0.34802 0.35011 0.35140 Eigenvalues --- 0.35153 0.35190 0.35207 0.35282 0.35316 Eigenvalues --- 0.35961 0.36565 0.37707 0.38130 0.39186 Eigenvalues --- 0.40583 0.41837 0.43885 0.45598 0.47639 Eigenvalues --- 0.48802 0.49795 0.50214 0.50392 0.56700 Eigenvalues --- 0.866691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.05238532D-06 EMin= 1.15757295D-02 Quartic linear search produced a step of 0.00058. Iteration 1 RMS(Cart)= 0.00113735 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70133 -0.00001 -0.00000 -0.00004 -0.00004 2.70129 R2 2.73132 -0.00004 0.00000 -0.00002 -0.00002 2.73129 R3 2.64137 0.00003 -0.00000 0.00001 0.00001 2.64138 R4 2.58555 0.00003 -0.00000 0.00003 0.00003 2.58558 R5 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R6 2.68825 0.00001 -0.00000 -0.00001 -0.00001 2.68824 R7 2.05306 -0.00000 0.00000 -0.00001 -0.00001 2.05305 R8 2.59317 -0.00002 0.00000 -0.00003 -0.00003 2.59315 R9 2.05366 -0.00000 0.00000 -0.00001 -0.00001 2.05365 R10 2.70496 -0.00001 -0.00000 0.00008 0.00008 2.70504 R11 2.04359 0.00002 -0.00000 -0.00001 -0.00001 2.04357 R12 2.68972 -0.00014 0.00000 -0.00001 -0.00001 2.68971 R13 2.68852 0.00001 0.00000 -0.00005 -0.00005 2.68847 R14 2.80489 -0.00004 -0.00000 -0.00003 -0.00003 2.80486 R15 2.72809 0.00004 0.00000 0.00011 0.00011 2.72819 R16 2.70679 0.00003 0.00000 0.00001 0.00001 2.70680 R17 2.64169 0.00003 -0.00000 -0.00003 -0.00003 2.64165 R18 2.70060 0.00000 0.00000 0.00001 0.00001 2.70061 R19 2.05675 -0.00000 0.00000 -0.00001 -0.00001 2.05674 R20 2.58634 -0.00001 -0.00000 -0.00002 -0.00002 2.58632 R21 2.05475 0.00000 -0.00000 0.00001 0.00001 2.05476 R22 2.68742 0.00001 -0.00000 0.00002 0.00002 2.68744 R23 2.05265 -0.00000 -0.00000 -0.00000 -0.00000 2.05264 R24 2.59323 -0.00003 0.00000 -0.00006 -0.00006 2.59317 R25 2.05340 -0.00000 0.00000 -0.00001 -0.00001 2.05339 R26 2.04822 0.00000 -0.00000 0.00004 0.00004 2.04826 R27 2.30541 -0.00006 0.00000 -0.00003 -0.00003 2.30538 R28 2.09602 -0.00005 -0.00000 -0.00021 -0.00021 2.09581 A1 2.08859 -0.00004 0.00000 -0.00003 -0.00003 2.08856 A2 2.10804 0.00006 -0.00000 0.00004 0.00004 2.10808 A3 2.08655 -0.00002 0.00000 -0.00002 -0.00002 2.08653 A4 2.10974 -0.00000 -0.00000 0.00004 0.00004 2.10978 A5 2.06397 0.00001 -0.00000 0.00004 0.00004 2.06401 A6 2.10948 -0.00000 0.00000 -0.00008 -0.00008 2.10940 A7 2.08911 0.00002 -0.00000 0.00001 0.00001 2.08912 A8 2.10280 -0.00002 0.00000 -0.00011 -0.00011 2.10269 A9 2.09127 0.00000 0.00000 0.00010 0.00010 2.09137 A10 2.11704 -0.00002 0.00000 -0.00004 -0.00004 2.11700 A11 2.08213 0.00001 -0.00000 0.00006 0.00006 2.08219 A12 2.08400 0.00001 -0.00000 -0.00002 -0.00002 2.08398 A13 2.11165 -0.00002 0.00000 0.00002 0.00002 2.11168 A14 2.09968 0.00001 0.00000 -0.00015 -0.00015 2.09953 A15 2.07167 0.00001 -0.00000 0.00013 0.00013 2.07179 A16 2.05023 0.00007 -0.00000 -0.00000 -0.00000 2.05023 A17 2.07698 -0.00002 0.00000 0.00004 0.00004 2.07702 A18 2.15588 -0.00005 0.00000 -0.00003 -0.00003 2.15585 A19 2.10460 0.00013 -0.00000 0.00005 0.00005 2.10465 A20 2.10931 -0.00032 0.00000 -0.00092 -0.00092 2.10839 A21 2.06314 0.00028 -0.00000 0.00084 0.00084 2.06399 A22 2.08458 -0.00012 0.00000 -0.00010 -0.00010 2.08449 A23 2.15345 0.00014 0.00000 0.00021 0.00021 2.15366 A24 2.04458 -0.00002 -0.00000 -0.00010 -0.00011 2.04447 A25 2.08048 0.00002 0.00000 0.00008 0.00008 2.08056 A26 2.09014 -0.00000 0.00000 0.00001 0.00001 2.09015 A27 2.11256 -0.00002 -0.00000 -0.00009 -0.00009 2.11247 A28 2.13294 0.00000 0.00000 -0.00003 -0.00003 2.13291 A29 2.07517 0.00000 -0.00000 0.00005 0.00005 2.07522 A30 2.07507 -0.00000 -0.00000 -0.00002 -0.00002 2.07504 A31 2.11191 0.00000 0.00000 0.00004 0.00004 2.11195 A32 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06359 A33 2.10767 -0.00000 0.00000 -0.00004 -0.00004 2.10763 A34 2.08811 0.00001 -0.00000 -0.00003 -0.00003 2.08809 A35 2.10413 -0.00001 0.00000 -0.00006 -0.00005 2.10407 A36 2.09087 0.00000 0.00000 0.00008 0.00008 2.09095 A37 2.11274 0.00000 0.00000 -0.00002 -0.00002 2.11272 A38 2.08408 0.00000 -0.00000 0.00006 0.00006 2.08414 A39 2.08629 -0.00001 -0.00000 -0.00005 -0.00005 2.08624 A40 2.11847 0.00001 0.00000 0.00010 0.00010 2.11857 A41 2.09270 0.00002 0.00000 0.00005 0.00005 2.09276 A42 2.07167 -0.00002 -0.00000 -0.00015 -0.00015 2.07152 A43 2.20956 -0.00019 0.00000 -0.00080 -0.00080 2.20877 A44 1.99642 0.00012 0.00000 0.00064 0.00064 1.99706 A45 2.07720 0.00008 -0.00000 0.00015 0.00015 2.07735 D1 0.00094 0.00002 -0.00000 -0.00030 -0.00031 0.00064 D2 -3.13964 -0.00001 -0.00000 -0.00026 -0.00026 -3.13989 D3 3.13780 0.00009 -0.00000 -0.00037 -0.00038 3.13743 D4 -0.00278 0.00006 -0.00000 -0.00033 -0.00033 -0.00310 D5 -0.00278 -0.00004 0.00000 0.00031 0.00031 -0.00247 D6 3.12426 -0.00008 0.00000 0.00067 0.00067 3.12493 D7 -3.13969 -0.00010 0.00000 0.00038 0.00038 -3.13932 D8 -0.01266 -0.00015 0.00000 0.00074 0.00074 -0.01192 D9 3.14057 -0.00018 0.00000 0.00028 0.00028 3.14085 D10 0.00284 -0.00004 -0.00000 -0.00009 -0.00009 0.00275 D11 -0.00575 -0.00011 -0.00000 0.00021 0.00021 -0.00554 D12 3.13971 0.00003 -0.00000 -0.00016 -0.00016 3.13955 D13 -0.00031 0.00001 -0.00000 0.00008 0.00008 -0.00023 D14 3.14049 -0.00001 0.00000 0.00008 0.00008 3.14057 D15 3.14024 0.00004 -0.00000 0.00003 0.00003 3.14027 D16 -0.00214 0.00002 -0.00000 0.00003 0.00003 -0.00211 D17 0.00168 -0.00002 0.00000 0.00013 0.00013 0.00181 D18 3.13745 -0.00001 0.00000 0.00009 0.00009 3.13754 D19 -3.13913 -0.00000 0.00000 0.00014 0.00014 -3.13900 D20 -0.00336 0.00001 0.00000 0.00010 0.00010 -0.00326 D21 -0.00367 0.00000 0.00000 -0.00012 -0.00012 -0.00378 D22 3.11705 0.00004 0.00000 0.00011 0.00011 3.11716 D23 -3.13943 -0.00001 0.00000 -0.00008 -0.00008 -3.13951 D24 -0.01872 0.00002 0.00000 0.00015 0.00015 -0.01857 D25 0.00415 0.00003 -0.00000 -0.00010 -0.00010 0.00404 D26 -3.12217 0.00007 -0.00000 -0.00049 -0.00049 -3.12266 D27 -3.11690 -0.00000 -0.00000 -0.00032 -0.00032 -3.11722 D28 0.03997 0.00004 -0.00000 -0.00070 -0.00070 0.03927 D29 0.02190 0.00041 -0.00000 -0.00135 -0.00135 0.02055 D30 -2.99887 -0.00056 0.00001 -0.00116 -0.00116 -3.00003 D31 -3.13519 0.00037 -0.00000 -0.00096 -0.00096 -3.13615 D32 0.12723 -0.00060 0.00000 -0.00078 -0.00077 0.12645 D33 -0.01306 -0.00041 -0.00000 0.00101 0.00101 -0.01205 D34 3.09100 -0.00035 -0.00000 0.00134 0.00134 3.09234 D35 3.01084 0.00049 -0.00001 0.00072 0.00071 3.01155 D36 -0.16828 0.00056 -0.00001 0.00104 0.00104 -0.16724 D37 -0.62832 0.00364 0.00000 0.00000 0.00000 -0.62832 D38 2.51689 0.00049 0.00005 0.00090 0.00095 2.51784 D39 2.63129 0.00270 0.00001 0.00023 0.00024 2.63152 D40 -0.50668 -0.00044 0.00005 0.00113 0.00118 -0.50550 D41 -0.00524 0.00015 0.00000 -0.00006 -0.00006 -0.00530 D42 3.13373 0.00010 0.00000 0.00006 0.00006 3.13379 D43 -3.11161 0.00009 0.00000 -0.00037 -0.00037 -3.11198 D44 0.02736 0.00003 0.00000 -0.00026 -0.00025 0.02710 D45 -3.13548 -0.00008 -0.00000 -0.00010 -0.00010 -3.13558 D46 -0.02239 -0.00005 -0.00000 0.00031 0.00031 -0.02208 D47 -0.03061 -0.00002 -0.00000 0.00022 0.00022 -0.03040 D48 3.08247 0.00001 -0.00000 0.00063 0.00063 3.08310 D49 0.01473 0.00011 -0.00000 -0.00055 -0.00055 0.01418 D50 -3.13073 -0.00003 -0.00000 -0.00018 -0.00018 -3.13091 D51 -3.12420 0.00017 -0.00000 -0.00067 -0.00067 -3.12488 D52 0.01353 0.00003 0.00000 -0.00030 -0.00030 0.01322 D53 -0.00711 -0.00002 -0.00000 0.00012 0.00012 -0.00699 D54 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D55 3.13181 -0.00008 -0.00000 0.00024 0.00024 3.13205 D56 -0.00305 -0.00005 -0.00000 0.00012 0.00012 -0.00293 D57 -0.01122 -0.00000 -0.00000 0.00006 0.00006 -0.01117 D58 -3.13984 0.00001 0.00000 -0.00013 -0.00013 -3.13997 D59 3.12346 -0.00003 -0.00000 0.00018 0.00018 3.12365 D60 -0.00515 -0.00002 -0.00000 -0.00000 -0.00000 -0.00515 D61 0.00840 0.00002 0.00000 -0.00009 -0.00009 0.00831 D62 -3.11957 0.00001 0.00000 -0.00005 -0.00005 -3.11961 D63 3.13711 0.00000 0.00000 0.00009 0.00009 3.13720 D64 0.00915 -0.00001 0.00000 0.00014 0.00014 0.00929 D65 0.01329 -0.00001 -0.00000 -0.00005 -0.00005 0.01324 D66 -3.10013 -0.00004 0.00000 -0.00046 -0.00046 -3.10058 D67 3.14124 0.00001 -0.00000 -0.00009 -0.00009 3.14115 D68 0.02782 -0.00002 0.00000 -0.00051 -0.00050 0.02732 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.005363 0.001800 NO RMS Displacement 0.001137 0.001200 YES Predicted change in Energy=-5.374141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012439 0.060687 0.003141 2 6 0 -0.001175 0.114402 1.431546 3 6 0 1.174665 0.236221 2.120471 4 6 0 2.404102 0.310380 1.408682 5 6 0 2.437877 0.264326 0.037636 6 6 0 1.233653 0.135070 -0.725365 7 6 0 1.207825 0.059617 -2.146463 8 6 0 -0.026919 -0.061762 -2.842660 9 6 0 -1.260101 -0.123367 -2.094509 10 6 0 -1.214432 -0.068762 -0.698419 11 1 0 -2.146397 -0.125759 -0.139171 12 6 0 -2.505077 -0.235652 -2.787155 13 6 0 -2.549878 -0.277906 -4.154391 14 6 0 -1.341999 -0.195492 -4.900511 15 6 0 -0.127633 -0.083681 -4.271323 16 1 0 0.765376 0.015220 -4.877609 17 1 0 -1.383495 -0.208664 -5.986247 18 1 0 -3.500375 -0.361828 -4.673397 19 1 0 -3.418628 -0.280485 -2.199189 20 6 0 2.466992 -0.048230 -2.924874 21 8 0 3.531102 0.487972 -2.663255 22 1 0 2.393422 -0.684785 -3.830074 23 1 0 3.379605 0.344733 -0.487852 24 1 0 3.333898 0.410890 1.962213 25 1 0 1.175478 0.277375 3.206120 26 1 0 -0.951558 0.054899 1.956470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429459 0.000000 3 C 2.433745 1.368232 0.000000 4 C 2.806699 2.413356 1.422554 0.000000 5 C 2.459005 2.813261 2.436123 1.372235 0.000000 6 C 1.445337 2.485456 2.848244 2.440255 1.431445 7 C 2.471810 3.777146 4.270716 3.759391 2.515000 8 C 2.848471 4.277912 5.115199 4.911442 3.804952 9 C 2.447586 3.751599 4.880927 5.087914 4.286187 10 C 1.397760 2.458108 3.707687 4.204452 3.740600 11 H 2.146810 2.669608 4.033171 4.826294 4.604237 12 C 3.753241 4.918283 6.152070 6.480991 5.715087 13 C 4.882450 6.152437 7.315083 7.472334 6.537951 14 C 5.087157 6.479876 7.470888 7.354937 6.235719 15 C 4.278453 5.707709 6.530953 6.231166 5.026936 16 H 4.942548 6.356325 7.013521 6.503076 5.197975 17 H 6.150213 7.552406 8.512402 8.324679 7.149390 18 H 5.849293 7.052767 8.268634 8.503317 7.605836 19 H 4.070477 5.001716 6.326515 6.875321 6.292763 20 C 3.838321 5.009659 5.215987 4.348823 2.979094 21 O 4.455213 5.420695 5.338559 4.228752 2.922323 22 H 4.586658 5.835875 6.143501 5.332451 3.982709 23 H 3.439145 3.894459 3.417145 2.132985 1.081413 24 H 3.893401 3.390018 2.172059 1.086747 2.127988 25 H 3.423036 2.135459 1.086429 2.177474 3.410735 26 H 2.167365 1.087343 2.140234 3.409663 3.900520 6 7 8 9 10 6 C 0.000000 7 C 1.423334 0.000000 8 C 2.471987 1.422679 0.000000 9 C 2.856599 2.475246 1.443697 0.000000 10 C 2.456704 2.825003 2.451123 1.397904 0.000000 11 H 3.440406 3.913361 3.435860 2.146829 1.088378 12 C 4.285617 3.779327 2.484871 1.429101 2.460982 13 C 5.122877 4.273878 2.851785 2.435265 3.710916 14 C 4.916818 3.761843 2.445827 2.808123 4.205938 15 C 3.804572 2.513765 1.432377 2.454094 3.734568 16 H 4.180284 2.767108 2.185103 3.444910 4.625183 17 H 5.885958 4.640136 3.426955 3.894628 5.292379 18 H 6.184245 5.360052 3.937833 3.424376 4.594765 19 H 4.897812 4.639237 3.459130 2.166767 2.674998 20 C 2.528351 1.484269 2.495303 3.819211 4.302372 21 O 3.026257 2.418300 3.604707 4.863418 5.166297 22 H 3.414153 2.189593 2.687229 4.083578 4.816986 23 H 2.169212 2.747528 4.161102 4.932276 4.617412 24 H 3.422015 4.639483 5.882627 6.152012 5.291156 25 H 3.934490 5.357109 6.176448 5.847163 4.590960 26 H 3.460320 4.636488 4.888784 4.066622 2.670736 11 12 13 14 15 11 H 0.000000 12 C 2.674425 0.000000 13 C 4.038308 1.368621 0.000000 14 C 4.829315 2.412600 1.422133 0.000000 15 C 4.599115 2.806794 2.432832 1.372247 0.000000 16 H 5.563370 3.889575 3.405859 2.118006 1.083895 17 H 5.897219 3.390113 2.172773 1.086609 2.129266 18 H 4.737952 2.136456 1.086211 2.176658 3.407993 19 H 2.426146 1.087332 2.139520 3.408336 3.893985 20 C 5.389760 4.977506 5.170440 4.293395 2.923399 21 O 6.243530 6.080661 6.307803 5.405511 4.037203 22 H 5.877519 5.028389 4.970609 3.916454 2.629020 23 H 5.556945 6.344535 6.999283 6.485133 5.176767 24 H 5.893848 7.554346 8.515052 8.326386 7.147292 25 H 4.731633 7.051882 8.268237 8.501692 7.598725 26 H 2.419088 4.999982 6.325188 6.872651 6.283587 16 17 18 19 20 16 H 0.000000 17 H 2.428343 0.000000 18 H 4.287248 2.495640 0.000000 19 H 4.976671 4.299853 2.476894 0.000000 20 C 2.590887 4.921788 6.226166 5.934735 0.000000 21 O 3.574367 5.973345 7.362370 7.007470 1.219954 22 H 2.058609 4.375029 5.962578 6.050055 1.109055 23 H 5.119838 7.295597 8.084067 7.038149 2.631798 24 H 7.316900 9.263675 9.556971 7.961901 4.984570 25 H 8.098369 9.554277 9.184714 7.115784 6.274003 26 H 7.046564 7.958819 7.115143 4.844421 5.960255 21 22 23 24 25 21 O 0.000000 22 H 2.007770 0.000000 23 H 2.185372 3.633582 0.000000 24 H 4.630313 5.969555 2.451384 0.000000 25 H 6.327945 7.205357 4.302109 2.494776 0.000000 26 H 6.451640 6.724591 4.981735 4.300220 2.476975 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9685216 0.4433980 0.3048984 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7318080446 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000212 -0.000074 0.000173 Rot= 1.000000 -0.000043 0.000018 -0.000068 Ang= -0.01 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) = -652.844524283 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003592 0.000002463 -0.000001991 2 6 -0.000002064 0.000001026 0.000003993 3 6 -0.000001635 0.000000857 0.000000279 4 6 -0.000006692 -0.000001034 0.000004549 5 6 -0.000004770 -0.000004496 -0.000002448 6 6 0.000156734 0.002740347 -0.000147417 7 6 0.000222560 -0.005424383 0.001141382 8 6 0.000006260 -0.000000534 0.000001534 9 6 0.000006593 0.000002576 0.000010373 10 6 0.000000479 -0.000000986 -0.000004870 11 1 0.000000678 -0.000000830 0.000001467 12 6 -0.000006286 -0.000000213 -0.000008839 13 6 -0.000003778 -0.000002048 0.000012781 14 6 0.000012496 0.000003510 0.000001653 15 6 -0.000004940 -0.000004330 -0.000018533 16 1 -0.000001837 -0.000001838 0.000003065 17 1 -0.000002781 -0.000002006 -0.000000542 18 1 0.000001353 0.000001409 -0.000003576 19 1 0.000001433 -0.000000719 0.000000450 20 6 -0.001299327 0.005432687 -0.002835249 21 8 0.000917899 -0.002736191 0.001844299 22 1 0.000004533 -0.000005035 -0.000008612 23 1 -0.000002573 0.000000238 0.000005788 24 1 -0.000000107 0.000001645 0.000000420 25 1 0.000001998 -0.000000568 0.000000770 26 1 0.000000183 -0.000001548 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432687 RMS 0.001070018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003644319 RMS 0.000404998 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 55 out of 61 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= -5.10D-07 DEPred=-5.37D-07 R= 9.48D-01 Trust test= 9.48D-01 RLast= 4.41D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.01133 0.01363 0.01600 0.01650 0.01706 Eigenvalues --- 0.01828 0.01894 0.02016 0.02065 0.02080 Eigenvalues --- 0.02141 0.02158 0.02182 0.02209 0.02235 Eigenvalues --- 0.02409 0.02506 0.02541 0.02607 0.02640 Eigenvalues --- 0.02793 0.04565 0.12457 0.13114 0.13864 Eigenvalues --- 0.14313 0.14905 0.15233 0.15506 0.15785 Eigenvalues --- 0.15980 0.16006 0.19439 0.20547 0.21152 Eigenvalues --- 0.21483 0.21939 0.22260 0.22730 0.23811 Eigenvalues --- 0.24459 0.24679 0.28570 0.30141 0.31867 Eigenvalues --- 0.32420 0.33406 0.35000 0.35113 0.35141 Eigenvalues --- 0.35172 0.35190 0.35221 0.35281 0.35390 Eigenvalues --- 0.35961 0.36796 0.37684 0.38156 0.39192 Eigenvalues --- 0.40583 0.41836 0.43869 0.45593 0.47609 Eigenvalues --- 0.48839 0.49782 0.50194 0.50389 0.59828 Eigenvalues --- 0.865841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.50978029D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06860 -0.06860 Iteration 1 RMS(Cart)= 0.00014030 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70129 0.00000 -0.00000 0.00001 0.00000 2.70129 R2 2.73129 0.00000 -0.00000 0.00001 0.00001 2.73130 R3 2.64138 0.00002 0.00000 -0.00000 -0.00000 2.64138 R4 2.58558 -0.00000 0.00000 -0.00001 -0.00000 2.58558 R5 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R6 2.68824 0.00000 -0.00000 -0.00001 -0.00001 2.68823 R7 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05306 R8 2.59315 0.00001 -0.00000 0.00001 0.00001 2.59316 R9 2.05365 0.00000 -0.00000 0.00000 0.00000 2.05366 R10 2.70504 -0.00001 0.00001 -0.00002 -0.00001 2.70502 R11 2.04357 -0.00001 -0.00000 -0.00000 -0.00000 2.04357 R12 2.68971 -0.00001 -0.00000 0.00001 0.00001 2.68972 R13 2.68847 -0.00003 -0.00000 0.00000 -0.00000 2.68847 R14 2.80486 0.00001 -0.00000 0.00003 0.00002 2.80489 R15 2.72819 -0.00001 0.00001 -0.00001 -0.00000 2.72819 R16 2.70680 0.00001 0.00000 0.00003 0.00004 2.70684 R17 2.64165 0.00002 -0.00000 -0.00002 -0.00002 2.64164 R18 2.70061 0.00000 0.00000 0.00002 0.00002 2.70063 R19 2.05674 0.00000 -0.00000 0.00000 0.00000 2.05674 R20 2.58632 -0.00000 -0.00000 -0.00002 -0.00002 2.58630 R21 2.05476 -0.00000 0.00000 -0.00000 -0.00000 2.05476 R22 2.68744 0.00001 0.00000 0.00002 0.00002 2.68746 R23 2.05264 0.00000 -0.00000 0.00000 0.00000 2.05264 R24 2.59317 -0.00001 -0.00000 -0.00002 -0.00002 2.59315 R25 2.05339 0.00000 -0.00000 0.00000 0.00000 2.05339 R26 2.04826 -0.00000 0.00000 -0.00001 -0.00001 2.04825 R27 2.30538 -0.00001 -0.00000 -0.00001 -0.00001 2.30537 R28 2.09581 0.00001 -0.00001 0.00004 0.00002 2.09583 A1 2.08856 0.00000 -0.00000 0.00003 0.00003 2.08859 A2 2.10808 0.00000 0.00000 -0.00004 -0.00004 2.10804 A3 2.08653 -0.00000 -0.00000 0.00001 0.00001 2.08654 A4 2.10978 -0.00000 0.00000 -0.00001 -0.00001 2.10977 A5 2.06401 0.00000 0.00000 -0.00001 -0.00001 2.06400 A6 2.10940 0.00000 -0.00001 0.00002 0.00001 2.10941 A7 2.08912 -0.00000 0.00000 -0.00002 -0.00002 2.08910 A8 2.10269 0.00000 -0.00001 0.00003 0.00002 2.10272 A9 2.09137 -0.00000 0.00001 -0.00001 -0.00001 2.09137 A10 2.11700 0.00001 -0.00000 0.00002 0.00002 2.11702 A11 2.08219 -0.00000 0.00000 -0.00001 -0.00001 2.08218 A12 2.08398 -0.00000 -0.00000 -0.00001 -0.00001 2.08397 A13 2.11168 -0.00001 0.00000 0.00000 0.00001 2.11168 A14 2.09953 0.00000 -0.00001 -0.00002 -0.00003 2.09951 A15 2.07179 0.00001 0.00001 0.00001 0.00002 2.07181 A16 2.05023 0.00001 -0.00000 -0.00003 -0.00003 2.05020 A17 2.07702 -0.00007 0.00000 -0.00003 -0.00002 2.07699 A18 2.15585 0.00006 -0.00000 0.00006 0.00005 2.15590 A19 2.10465 0.00010 0.00000 0.00002 0.00002 2.10468 A20 2.10839 0.00003 -0.00006 0.00010 0.00004 2.10843 A21 2.06399 -0.00003 0.00006 -0.00011 -0.00005 2.06394 A22 2.08449 -0.00006 -0.00001 -0.00001 -0.00001 2.08447 A23 2.15366 0.00005 0.00001 0.00001 0.00002 2.15368 A24 2.04447 0.00001 -0.00001 -0.00000 -0.00001 2.04447 A25 2.08056 -0.00000 0.00001 -0.00000 0.00000 2.08057 A26 2.09015 -0.00001 0.00000 0.00001 0.00001 2.09016 A27 2.11247 0.00001 -0.00001 -0.00001 -0.00001 2.11246 A28 2.13291 0.00002 -0.00000 0.00001 0.00001 2.13292 A29 2.07522 -0.00001 0.00000 -0.00002 -0.00001 2.07521 A30 2.07504 -0.00001 -0.00000 0.00001 0.00001 2.07505 A31 2.11195 -0.00000 0.00000 -0.00001 -0.00001 2.11194 A32 2.06359 0.00000 0.00000 -0.00001 -0.00001 2.06357 A33 2.10763 0.00000 -0.00000 0.00002 0.00002 2.10765 A34 2.08809 0.00000 -0.00000 0.00000 0.00000 2.08809 A35 2.10407 0.00000 -0.00000 0.00004 0.00003 2.10411 A36 2.09095 -0.00001 0.00001 -0.00004 -0.00003 2.09092 A37 2.11272 0.00000 -0.00000 0.00001 0.00001 2.11273 A38 2.08414 -0.00000 0.00000 -0.00003 -0.00003 2.08411 A39 2.08624 0.00000 -0.00000 0.00002 0.00002 2.08626 A40 2.11857 -0.00001 0.00001 -0.00001 -0.00001 2.11857 A41 2.09276 0.00000 0.00000 -0.00000 0.00000 2.09276 A42 2.07152 0.00001 -0.00001 0.00002 0.00000 2.07153 A43 2.20877 0.00003 -0.00005 0.00010 0.00005 2.20881 A44 1.99706 -0.00000 0.00004 -0.00003 0.00001 1.99707 A45 2.07735 -0.00001 0.00001 -0.00007 -0.00006 2.07729 D1 0.00064 0.00002 -0.00002 0.00002 0.00000 0.00064 D2 -3.13989 -0.00000 -0.00002 0.00005 0.00003 -3.13986 D3 3.13743 0.00009 -0.00003 0.00001 -0.00001 3.13742 D4 -0.00310 0.00006 -0.00002 0.00004 0.00001 -0.00309 D5 -0.00247 -0.00004 0.00002 -0.00001 0.00001 -0.00246 D6 3.12493 -0.00009 0.00005 -0.00004 0.00000 3.12493 D7 -3.13932 -0.00010 0.00003 -0.00000 0.00002 -3.13929 D8 -0.01192 -0.00015 0.00005 -0.00004 0.00002 -0.01190 D9 3.14085 -0.00018 0.00002 0.00003 0.00005 3.14091 D10 0.00275 -0.00003 -0.00001 0.00004 0.00003 0.00279 D11 -0.00554 -0.00012 0.00001 0.00003 0.00004 -0.00550 D12 3.13955 0.00003 -0.00001 0.00003 0.00002 3.13957 D13 -0.00023 0.00001 0.00001 -0.00001 -0.00000 -0.00023 D14 3.14057 -0.00001 0.00001 0.00001 0.00001 3.14058 D15 3.14027 0.00003 0.00000 -0.00003 -0.00003 3.14024 D16 -0.00211 0.00002 0.00000 -0.00002 -0.00001 -0.00213 D17 0.00181 -0.00002 0.00001 -0.00002 -0.00001 0.00180 D18 3.13754 -0.00001 0.00001 -0.00002 -0.00001 3.13753 D19 -3.13900 -0.00000 0.00001 -0.00003 -0.00002 -3.13902 D20 -0.00326 0.00001 0.00001 -0.00003 -0.00002 -0.00329 D21 -0.00378 0.00000 -0.00001 0.00003 0.00002 -0.00376 D22 3.11716 0.00003 0.00001 0.00001 0.00002 3.11718 D23 -3.13951 -0.00001 -0.00001 0.00003 0.00002 -3.13949 D24 -0.01857 0.00002 0.00001 0.00001 0.00002 -0.01855 D25 0.00404 0.00003 -0.00001 -0.00001 -0.00002 0.00402 D26 -3.12266 0.00008 -0.00003 0.00002 -0.00001 -3.12267 D27 -3.11722 -0.00000 -0.00002 0.00000 -0.00002 -3.11724 D28 0.03927 0.00005 -0.00005 0.00004 -0.00001 0.03925 D29 0.02055 0.00042 -0.00009 -0.00001 -0.00010 0.02045 D30 -3.00003 -0.00053 -0.00008 -0.00013 -0.00021 -3.00024 D31 -3.13615 0.00037 -0.00007 -0.00004 -0.00011 -3.13626 D32 0.12645 -0.00059 -0.00005 -0.00017 -0.00022 0.12623 D33 -0.01205 -0.00042 0.00007 0.00006 0.00013 -0.01192 D34 3.09234 -0.00036 0.00009 0.00006 0.00015 3.09248 D35 3.01155 0.00051 0.00005 0.00020 0.00024 3.01180 D36 -0.16724 0.00057 0.00007 0.00019 0.00026 -0.16698 D37 -0.62832 0.00364 0.00000 0.00000 0.00000 -0.62832 D38 2.51784 0.00047 0.00007 -0.00009 -0.00002 2.51782 D39 2.63152 0.00270 0.00002 -0.00013 -0.00011 2.63141 D40 -0.50550 -0.00047 0.00008 -0.00022 -0.00014 -0.50563 D41 -0.00530 0.00015 -0.00000 -0.00007 -0.00007 -0.00537 D42 3.13379 0.00009 0.00000 -0.00006 -0.00006 3.13373 D43 -3.11198 0.00010 -0.00003 -0.00007 -0.00009 -3.11207 D44 0.02710 0.00004 -0.00002 -0.00006 -0.00008 0.02702 D45 -3.13558 -0.00008 -0.00001 0.00005 0.00005 -3.13553 D46 -0.02208 -0.00005 0.00002 0.00005 0.00007 -0.02202 D47 -0.03040 -0.00002 0.00001 0.00005 0.00007 -0.03033 D48 3.08310 0.00001 0.00004 0.00004 0.00009 3.08318 D49 0.01418 0.00012 -0.00004 0.00003 -0.00001 0.01417 D50 -3.13091 -0.00003 -0.00001 0.00002 0.00001 -3.13090 D51 -3.12488 0.00018 -0.00005 0.00002 -0.00003 -3.12490 D52 0.01322 0.00003 -0.00002 0.00001 -0.00001 0.01322 D53 -0.00699 -0.00002 0.00001 0.00003 0.00003 -0.00695 D54 3.14122 0.00000 -0.00000 0.00002 0.00002 3.14124 D55 3.13205 -0.00008 0.00002 0.00003 0.00005 3.13210 D56 -0.00293 -0.00006 0.00001 0.00003 0.00004 -0.00289 D57 -0.01117 -0.00000 0.00000 0.00002 0.00002 -0.01114 D58 -3.13997 0.00001 -0.00001 0.00003 0.00002 -3.13994 D59 3.12365 -0.00003 0.00001 0.00002 0.00004 3.12368 D60 -0.00515 -0.00002 -0.00000 0.00004 0.00004 -0.00512 D61 0.00831 0.00002 -0.00001 -0.00003 -0.00004 0.00827 D62 -3.11961 0.00000 -0.00000 -0.00007 -0.00008 -3.11969 D63 3.13720 0.00000 0.00001 -0.00004 -0.00004 3.13717 D64 0.00929 -0.00001 0.00001 -0.00009 -0.00008 0.00921 D65 0.01324 -0.00000 -0.00000 -0.00001 -0.00001 0.01323 D66 -3.10058 -0.00003 -0.00003 0.00000 -0.00003 -3.10061 D67 3.14115 0.00001 -0.00001 0.00004 0.00003 3.14117 D68 0.02732 -0.00002 -0.00003 0.00005 0.00001 0.02733 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.746253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4295 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4453 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3978 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3682 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4226 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3722 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4314 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0814 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4233 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4227 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4843 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4437 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4324 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3979 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4291 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3686 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4221 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3722 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0839 -DE/DX = 0.0 ! ! R27 R(20,21) 1.22 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1091 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6658 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.7841 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5496 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8813 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2591 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8596 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6978 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.4754 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.8268 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2953 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.3007 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.4031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9902 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.2945 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.705 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.4693 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0043 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 123.5211 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 120.5878 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 120.8021 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.2578 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4322 -DE/DX = -0.0001 ! ! A23 A(7,8,15) 123.3956 -DE/DX = 0.0 ! ! A24 A(9,8,15) 117.1398 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.2074 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.7566 -DE/DX = 0.0 ! ! A27 A(10,9,12) 121.0358 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2069 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.9015 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8913 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0058 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2347 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7584 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.6385 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.5546 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.8029 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.0502 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4122 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.533 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.3853 -DE/DX = 0.0 ! ! A41 A(8,15,16) 119.9062 -DE/DX = 0.0 ! ! A42 A(14,15,16) 118.6894 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.5531 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.4231 -DE/DX = 0.0 ! ! A45 A(21,20,22) 119.0232 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0366 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.9025 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7614 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.1777 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) -0.1413 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.0453 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) -179.8695 -DE/DX = -0.0001 ! ! D8 D(10,1,6,7) -0.6829 -DE/DX = -0.0002 ! ! D9 D(2,1,10,9) 179.9575 -DE/DX = -0.0002 ! ! D10 D(2,1,10,11) 0.1578 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.3174 -DE/DX = -0.0001 ! ! D12 D(6,1,10,11) 179.8829 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0131 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9412 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.9245 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.1212 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.1035 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.7678 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.8512 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.1869 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2167 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.6001 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.8807 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -1.0639 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.2317 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -178.915 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) -178.6035 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 2.2498 -DE/DX = 0.0001 ! ! D29 D(1,6,7,8) 1.1776 -DE/DX = 0.0004 ! ! D30 D(1,6,7,20) -171.8891 -DE/DX = -0.0005 ! ! D31 D(5,6,7,8) -179.688 -DE/DX = 0.0004 ! ! D32 D(5,6,7,20) 7.2453 -DE/DX = -0.0006 ! ! D33 D(6,7,8,9) -0.6904 -DE/DX = -0.0004 ! ! D34 D(6,7,8,15) 177.1779 -DE/DX = -0.0004 ! ! D35 D(20,7,8,9) 172.5493 -DE/DX = 0.0005 ! ! D36 D(20,7,8,15) -9.5824 -DE/DX = 0.0006 ! ! D37 D(6,7,20,21) -36.0001 -DE/DX = 0.0036 ! ! D38 D(6,7,20,22) 144.2618 -DE/DX = 0.0005 ! ! D39 D(8,7,20,21) 150.7752 -DE/DX = 0.0027 ! ! D40 D(8,7,20,22) -28.9629 -DE/DX = -0.0005 ! ! D41 D(7,8,9,10) -0.3034 -DE/DX = 0.0002 ! ! D42 D(7,8,9,12) 179.553 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) -178.3035 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) 1.5528 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.6553 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) -1.2652 -DE/DX = -0.0001 ! ! D47 D(9,8,15,14) -1.7416 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 176.6485 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.8123 -DE/DX = 0.0001 ! ! D50 D(8,9,10,11) -179.3879 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.0422 -DE/DX = 0.0002 ! ! D52 D(12,9,10,11) 0.7576 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.4004 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.9784 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.4533 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) -0.168 -DE/DX = -0.0001 ! ! D57 D(9,12,13,14) -0.6398 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.907 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 178.9719 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.2953 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.4759 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -178.7406 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.7486 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.5321 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.7588 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -177.6504 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.9744 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.5652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00727953 RMS(Int)= 0.00575609 Iteration 2 RMS(Cart)= 0.00016811 RMS(Int)= 0.00575414 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00575414 Iteration 1 RMS(Cart)= 0.00307943 RMS(Int)= 0.00245075 Iteration 2 RMS(Cart)= 0.00130927 RMS(Int)= 0.00273387 Iteration 3 RMS(Cart)= 0.00055746 RMS(Int)= 0.00299877 Iteration 4 RMS(Cart)= 0.00023751 RMS(Int)= 0.00313084 Iteration 5 RMS(Cart)= 0.00010122 RMS(Int)= 0.00319009 Iteration 6 RMS(Cart)= 0.00004314 RMS(Int)= 0.00321585 Iteration 7 RMS(Cart)= 0.00001839 RMS(Int)= 0.00322691 Iteration 8 RMS(Cart)= 0.00000784 RMS(Int)= 0.00323165 Iteration 9 RMS(Cart)= 0.00000334 RMS(Int)= 0.00323367 Iteration 10 RMS(Cart)= 0.00000142 RMS(Int)= 0.00323453 Iteration 11 RMS(Cart)= 0.00000061 RMS(Int)= 0.00323490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011704 0.056076 0.002211 2 6 0 0.000270 0.113368 1.430465 3 6 0 1.176181 0.241364 2.118276 4 6 0 2.404923 0.318637 1.405480 5 6 0 2.438065 0.268843 0.034531 6 6 0 1.233773 0.132514 -0.726997 7 6 0 1.205787 0.050016 -2.147305 8 6 0 -0.028544 -0.065340 -2.844518 9 6 0 -1.260980 -0.128852 -2.095398 10 6 0 -1.214021 -0.076691 -0.698899 11 1 0 -2.145595 -0.134325 -0.139062 12 6 0 -2.506571 -0.238421 -2.787370 13 6 0 -2.552487 -0.275502 -4.154755 14 6 0 -1.345208 -0.190212 -4.901672 15 6 0 -0.130225 -0.081314 -4.273154 16 1 0 0.762420 0.019056 -4.879725 17 1 0 -1.387701 -0.199235 -5.987413 18 1 0 -3.503436 -0.357087 -4.673307 19 1 0 -3.419672 -0.284663 -2.198817 20 6 0 2.464864 -0.036400 -2.928574 21 8 0 3.545168 0.438591 -2.618628 22 1 0 2.396804 -0.667808 -3.837818 23 1 0 3.379156 0.350793 -0.491853 24 1 0 3.334664 0.424200 1.958164 25 1 0 1.177555 0.285490 3.203809 26 1 0 -0.949597 0.052319 1.956144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429453 0.000000 3 C 2.433749 1.368295 0.000000 4 C 2.806811 2.413527 1.422623 0.000000 5 C 2.459203 2.813476 2.436206 1.372253 0.000000 6 C 1.445268 2.485264 2.847938 2.440019 1.431374 7 C 2.470373 3.775940 4.269974 3.759303 2.515313 8 C 2.849367 4.278814 5.116128 4.912401 3.805885 9 C 2.448439 3.752484 4.881789 5.088736 4.286921 10 C 1.398123 2.458621 3.708194 4.204932 3.740995 11 H 2.147021 2.670113 4.033722 4.826799 4.604629 12 C 3.754044 4.919161 6.152903 6.481749 5.715756 13 C 4.883225 6.153249 7.315808 7.472960 6.538504 14 C 5.087922 6.480620 7.471501 7.355445 6.236183 15 C 4.279214 5.708433 6.531554 6.231679 5.027412 16 H 4.943070 6.356750 7.013747 6.503181 5.198085 17 H 6.150947 7.553086 8.512921 8.325086 7.149783 18 H 5.850073 7.053603 8.269375 8.503938 7.606376 19 H 4.071225 5.002612 6.327390 6.876106 6.293433 20 C 3.838157 5.009778 5.216183 4.348985 2.978906 21 O 4.434688 5.391403 5.299930 4.184255 2.879886 22 H 4.590288 5.840241 6.147485 5.335289 3.984232 23 H 3.439315 3.894682 3.417287 2.133081 1.081410 24 H 3.893514 3.390172 2.172122 1.086748 2.128002 25 H 3.423040 2.135503 1.086430 2.177503 3.410790 26 H 2.167374 1.087342 2.140317 3.409833 3.900735 6 7 8 9 10 6 C 0.000000 7 C 1.422977 0.000000 8 C 2.473153 1.422317 0.000000 9 C 2.857381 2.473788 1.443646 0.000000 10 C 2.456878 2.823014 2.451361 1.398262 0.000000 11 H 3.440493 3.911365 3.436009 2.147050 1.088378 12 C 4.286362 3.778158 2.484721 1.429100 2.461413 13 C 5.123647 4.273224 2.851522 2.435251 3.711329 14 C 4.917642 3.761891 2.445624 2.808208 4.206352 15 C 3.805449 2.514242 1.432339 2.454280 3.734962 16 H 4.180932 2.768330 2.185135 3.445069 4.625451 17 H 5.886778 4.640554 3.426809 3.894713 5.292784 18 H 6.184999 5.359403 3.937570 3.424370 4.595211 19 H 4.898453 4.637838 3.459015 2.166778 2.675426 20 C 2.528055 1.484293 2.494993 3.818985 4.302009 21 O 3.002416 2.417817 3.616129 4.867733 5.157593 22 H 3.416191 2.188978 2.689224 4.087283 4.820819 23 H 2.169241 2.748548 4.161804 4.932775 4.617671 24 H 3.421830 4.639721 5.883585 6.152819 5.291636 25 H 3.934184 5.356367 6.177380 5.848054 4.591507 26 H 3.460171 4.635082 4.889636 4.067527 2.671295 11 12 13 14 15 11 H 0.000000 12 C 2.674822 0.000000 13 C 4.038723 1.368658 0.000000 14 C 4.829719 2.412749 1.422210 0.000000 15 C 4.599483 2.807002 2.432916 1.372253 0.000000 16 H 5.563628 3.889800 3.406017 2.118105 1.083890 17 H 5.897611 3.390233 2.172827 1.086610 2.129280 18 H 4.738431 2.136487 1.086212 2.176682 3.408039 19 H 2.426616 1.087330 2.139577 3.408481 3.894187 20 C 5.389555 4.977542 5.170542 4.293417 2.923081 21 O 6.233880 6.091828 6.328587 5.433550 4.064022 22 H 5.882073 5.032981 4.974920 3.919507 2.630469 23 H 5.557217 6.344946 6.999534 6.485275 5.176940 24 H 5.894365 7.555077 8.515628 8.326827 7.147750 25 H 4.732268 7.052765 8.269002 8.502320 7.599330 26 H 2.419739 5.000962 6.326122 6.873498 6.284377 16 17 18 19 20 16 H 0.000000 17 H 2.428507 0.000000 18 H 4.287379 2.495622 0.000000 19 H 4.976887 4.299961 2.476966 0.000000 20 C 2.590055 4.921918 6.226359 5.934809 0.000000 21 O 3.610022 6.007390 7.384960 7.014866 1.220139 22 H 2.056347 4.377534 5.967196 6.055123 1.109068 23 H 5.119646 7.295658 8.084288 7.038579 2.631246 24 H 7.316920 9.263995 9.557533 7.962665 4.984869 25 H 8.098571 9.554793 9.185507 7.116737 6.274305 26 H 7.047072 7.959605 7.116131 4.845465 5.960444 21 22 23 24 25 21 O 0.000000 22 H 2.007307 0.000000 23 H 2.135050 3.632911 0.000000 24 H 4.581653 5.972057 2.451521 0.000000 25 H 6.287274 7.209706 4.302236 2.494793 0.000000 26 H 6.425003 6.729560 4.981955 4.300371 2.477057 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9724441 0.4429204 0.3049195 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.9863201778 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002501 0.000181 0.002801 Rot= 0.999999 0.000684 0.000508 0.001400 Ang= 0.19 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) = -652.844798821 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049912 -0.000196267 -0.000016739 2 6 -0.000108327 -0.000026067 -0.000063902 3 6 0.000137349 0.000077182 0.000027346 4 6 -0.000498023 -0.000038391 0.000231575 5 6 0.000274038 -0.000002718 0.000362425 6 6 0.000011124 0.002086346 0.000191665 7 6 0.000990503 -0.001042186 -0.001408781 8 6 -0.000384937 -0.000267512 0.000323452 9 6 -0.000092697 -0.000242756 0.000117813 10 6 0.000145385 0.000192225 -0.000162594 11 1 -0.000011536 0.000009255 -0.000003029 12 6 -0.000040693 -0.000029195 0.000006664 13 6 -0.000011580 0.000038570 0.000026098 14 6 -0.000003680 0.000002044 0.000098572 15 6 -0.000034678 -0.000017054 -0.000051792 16 1 -0.000079116 -0.000047108 0.000035151 17 1 -0.000002951 0.000014982 0.000000677 18 1 0.000002754 -0.000006947 0.000000954 19 1 -0.000011214 -0.000044008 -0.000011688 20 6 0.000447652 -0.003431092 0.003142805 21 8 0.000475868 0.000334984 -0.001365864 22 1 -0.000695416 0.002762361 -0.001804270 23 1 -0.000434374 -0.000075395 0.000285476 24 1 0.000004092 -0.000013341 0.000004648 25 1 -0.000028907 -0.000004345 0.000018798 26 1 -0.000000725 -0.000033567 0.000014539 ------------------------------------------------------------------- Cartesian Forces: Max 0.003431092 RMS 0.000761733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003403979 RMS 0.000576686 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01130 0.01362 0.01599 0.01650 0.01706 Eigenvalues --- 0.01828 0.01894 0.02016 0.02065 0.02080 Eigenvalues --- 0.02141 0.02158 0.02182 0.02209 0.02235 Eigenvalues --- 0.02409 0.02506 0.02541 0.02607 0.02641 Eigenvalues --- 0.02793 0.04572 0.12456 0.13114 0.13864 Eigenvalues --- 0.14317 0.14905 0.15233 0.15506 0.15784 Eigenvalues --- 0.15980 0.16006 0.19443 0.20552 0.21155 Eigenvalues --- 0.21483 0.21942 0.22261 0.22732 0.23812 Eigenvalues --- 0.24460 0.24677 0.28562 0.30136 0.31865 Eigenvalues --- 0.32421 0.33407 0.35000 0.35112 0.35141 Eigenvalues --- 0.35171 0.35190 0.35221 0.35281 0.35389 Eigenvalues --- 0.35961 0.36792 0.37684 0.38156 0.39192 Eigenvalues --- 0.40583 0.41836 0.43867 0.45590 0.47608 Eigenvalues --- 0.48839 0.49781 0.50194 0.50389 0.59807 Eigenvalues --- 0.865841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.75902597D-04 EMin= 1.13035331D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01363520 RMS(Int)= 0.00049907 Iteration 2 RMS(Cart)= 0.00049475 RMS(Int)= 0.00012512 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00012512 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70127 -0.00007 0.00000 -0.00031 -0.00031 2.70096 R2 2.73116 0.00059 0.00000 0.00003 0.00003 2.73119 R3 2.64207 -0.00038 0.00000 -0.00101 -0.00101 2.64106 R4 2.58570 -0.00031 0.00000 -0.00008 -0.00008 2.58562 R5 2.05478 0.00001 0.00000 -0.00000 -0.00000 2.05478 R6 2.68837 -0.00038 0.00000 -0.00106 -0.00106 2.68731 R7 2.05306 0.00002 0.00000 0.00000 0.00000 2.05306 R8 2.59318 0.00029 0.00000 0.00085 0.00085 2.59404 R9 2.05366 0.00000 0.00000 0.00008 0.00008 2.05374 R10 2.70490 0.00034 0.00000 -0.00016 -0.00016 2.70474 R11 2.04357 -0.00052 0.00000 -0.00082 -0.00082 2.04275 R12 2.68904 0.00169 0.00000 0.00368 0.00368 2.69272 R13 2.68779 0.00067 0.00000 0.00438 0.00438 2.69217 R14 2.80491 0.00023 0.00000 -0.00293 -0.00293 2.80198 R15 2.72810 -0.00007 0.00000 0.00068 0.00068 2.72877 R16 2.70673 0.00006 0.00000 0.00085 0.00085 2.70758 R17 2.64233 -0.00070 0.00000 -0.00133 -0.00133 2.64100 R18 2.70061 0.00002 0.00000 0.00013 0.00013 2.70074 R19 2.05674 0.00001 0.00000 0.00006 0.00006 2.05679 R20 2.58639 -0.00016 0.00000 -0.00057 -0.00057 2.58582 R21 2.05476 0.00000 0.00000 -0.00002 -0.00002 2.05474 R22 2.68759 -0.00010 0.00000 -0.00069 -0.00069 2.68690 R23 2.05264 -0.00000 0.00000 -0.00005 -0.00005 2.05259 R24 2.59318 -0.00001 0.00000 0.00018 0.00018 2.59336 R25 2.05340 -0.00000 0.00000 0.00004 0.00004 2.05343 R26 2.04825 -0.00009 0.00000 -0.00089 -0.00089 2.04737 R27 2.30573 0.00020 0.00000 0.00129 0.00129 2.30702 R28 2.09584 -0.00005 0.00000 -0.00177 -0.00177 2.09407 A1 2.08839 0.00048 0.00000 0.00216 0.00216 2.09055 A2 2.10837 -0.00092 0.00000 -0.00253 -0.00253 2.10584 A3 2.08642 0.00044 0.00000 0.00036 0.00036 2.08679 A4 2.10971 0.00010 0.00000 -0.00014 -0.00014 2.10957 A5 2.06403 -0.00004 0.00000 -0.00014 -0.00014 2.06389 A6 2.10944 -0.00006 0.00000 0.00028 0.00028 2.10973 A7 2.08920 -0.00021 0.00000 -0.00133 -0.00133 2.08787 A8 2.10267 0.00007 0.00000 0.00058 0.00058 2.10325 A9 2.09132 0.00013 0.00000 0.00075 0.00075 2.09206 A10 2.11701 0.00028 0.00000 0.00117 0.00117 2.11818 A11 2.08219 -0.00014 0.00000 -0.00020 -0.00020 2.08199 A12 2.08397 -0.00014 0.00000 -0.00096 -0.00096 2.08301 A13 2.11140 0.00022 0.00000 0.00064 0.00064 2.11204 A14 2.09967 -0.00014 0.00000 0.00090 0.00090 2.10057 A15 2.07195 -0.00007 0.00000 -0.00153 -0.00153 2.07041 A16 2.05065 -0.00087 0.00000 -0.00248 -0.00249 2.04817 A17 2.07555 -0.00040 0.00000 0.00178 0.00179 2.07733 A18 2.15687 0.00126 0.00000 0.00069 0.00069 2.15756 A19 2.10720 -0.00085 0.00000 -0.00415 -0.00415 2.10304 A20 2.10838 0.00247 0.00000 0.00479 0.00477 2.11315 A21 2.06396 -0.00159 0.00000 -0.00138 -0.00140 2.06256 A22 2.08296 0.00065 0.00000 0.00126 0.00126 2.08422 A23 2.15489 -0.00031 0.00000 0.00251 0.00251 2.15740 A24 2.04482 -0.00034 0.00000 -0.00381 -0.00381 2.04101 A25 2.08053 -0.00004 0.00000 0.00050 0.00050 2.08103 A26 2.09000 0.00025 0.00000 0.00251 0.00251 2.09251 A27 2.11265 -0.00021 0.00000 -0.00302 -0.00302 2.10963 A28 2.13324 0.00019 0.00000 0.00031 0.00031 2.13355 A29 2.07504 -0.00009 0.00000 -0.00008 -0.00008 2.07496 A30 2.07488 -0.00010 0.00000 -0.00022 -0.00021 2.07467 A31 2.11188 -0.00002 0.00000 0.00019 0.00019 2.11207 A32 2.06361 0.00003 0.00000 -0.00058 -0.00058 2.06303 A33 2.10767 -0.00001 0.00000 0.00038 0.00038 2.10806 A34 2.08816 -0.00010 0.00000 -0.00168 -0.00168 2.08648 A35 2.10407 0.00005 0.00000 0.00091 0.00091 2.10498 A36 2.09088 0.00005 0.00000 0.00076 0.00076 2.09164 A37 2.11274 0.00007 0.00000 0.00120 0.00120 2.11394 A38 2.08411 -0.00004 0.00000 -0.00013 -0.00013 2.08398 A39 2.08626 -0.00003 0.00000 -0.00107 -0.00107 2.08519 A40 2.11832 0.00014 0.00000 0.00151 0.00150 2.11982 A41 2.09287 -0.00005 0.00000 0.00185 0.00185 2.09472 A42 2.07168 -0.00009 0.00000 -0.00340 -0.00340 2.06828 A43 2.20766 0.00181 0.00000 0.00769 0.00683 2.21449 A44 1.99612 -0.00050 0.00000 0.00142 0.00056 1.99668 A45 2.07627 -0.00101 0.00000 -0.00343 -0.00428 2.07199 D1 0.00135 0.00001 0.00000 -0.00074 -0.00074 0.00062 D2 -3.13998 0.00000 0.00000 -0.00017 -0.00017 -3.14015 D3 3.13995 0.00003 0.00000 -0.00233 -0.00233 3.13762 D4 -0.00138 0.00003 0.00000 -0.00177 -0.00177 -0.00315 D5 -0.00363 0.00003 0.00000 0.00228 0.00229 -0.00134 D6 3.12227 -0.00006 0.00000 0.00170 0.00170 3.12397 D7 3.14092 0.00001 0.00000 0.00386 0.00387 -3.13840 D8 -0.01636 -0.00009 0.00000 0.00328 0.00328 -0.01308 D9 3.13575 -0.00005 0.00000 0.00085 0.00085 3.13660 D10 0.00188 -0.00001 0.00000 -0.00103 -0.00103 0.00085 D11 -0.00883 -0.00002 0.00000 -0.00074 -0.00074 -0.00957 D12 3.14048 0.00001 0.00000 -0.00261 -0.00261 3.13787 D13 -0.00007 -0.00003 0.00000 -0.00081 -0.00081 -0.00088 D14 3.14027 -0.00000 0.00000 0.00005 0.00005 3.14032 D15 3.14126 -0.00003 0.00000 -0.00139 -0.00139 3.13987 D16 -0.00159 0.00000 0.00000 -0.00053 -0.00053 -0.00212 D17 0.00123 0.00002 0.00000 0.00076 0.00077 0.00200 D18 3.13738 0.00004 0.00000 0.00106 0.00106 3.13844 D19 -3.13911 -0.00001 0.00000 -0.00009 -0.00009 -3.13920 D20 -0.00297 0.00001 0.00000 0.00020 0.00020 -0.00276 D21 -0.00370 0.00002 0.00000 0.00088 0.00088 -0.00281 D22 3.11811 0.00004 0.00000 0.00110 0.00110 3.11921 D23 -3.13984 -0.00000 0.00000 0.00058 0.00058 -3.13925 D24 -0.01803 0.00002 0.00000 0.00081 0.00081 -0.01722 D25 0.00482 -0.00004 0.00000 -0.00237 -0.00237 0.00245 D26 -3.12029 0.00007 0.00000 -0.00176 -0.00176 -3.12205 D27 -3.11730 -0.00006 0.00000 -0.00262 -0.00262 -3.11991 D28 0.04078 0.00005 0.00000 -0.00201 -0.00201 0.03877 D29 0.03272 0.00021 0.00000 -0.00267 -0.00266 0.03006 D30 -3.01557 -0.00008 0.00000 0.00693 0.00694 -3.00863 D31 -3.12558 0.00009 0.00000 -0.00332 -0.00332 -3.12890 D32 0.10931 -0.00020 0.00000 0.00628 0.00628 0.11560 D33 -0.02418 -0.00026 0.00000 -0.00055 -0.00055 -0.02473 D34 3.08191 -0.00017 0.00000 -0.00187 -0.00188 3.08003 D35 3.02643 0.00024 0.00000 -0.00958 -0.00955 3.01688 D36 -0.15066 0.00032 0.00000 -0.01090 -0.01088 -0.16154 D37 -0.52360 -0.00064 0.00000 0.00000 0.00000 -0.52360 D38 2.53139 0.00340 0.00000 0.07797 0.07797 2.60935 D39 2.70903 -0.00095 0.00000 0.00952 0.00954 2.71857 D40 -0.51916 0.00309 0.00000 0.08749 0.08751 -0.43166 D41 -0.00098 0.00015 0.00000 0.00320 0.00320 0.00222 D42 3.13643 0.00009 0.00000 0.00248 0.00248 3.13891 D43 -3.10929 0.00008 0.00000 0.00432 0.00432 -3.10497 D44 0.02812 0.00001 0.00000 0.00360 0.00360 0.03172 D45 -3.13787 -0.00009 0.00000 -0.00083 -0.00083 -3.13870 D46 -0.02352 -0.00006 0.00000 -0.00270 -0.00271 -0.02623 D47 -0.03106 0.00002 0.00000 -0.00204 -0.00204 -0.03309 D48 3.08329 0.00004 0.00000 -0.00391 -0.00391 3.07938 D49 0.01755 -0.00000 0.00000 -0.00252 -0.00252 0.01503 D50 -3.13176 -0.00004 0.00000 -0.00065 -0.00065 -3.13241 D51 -3.11981 0.00006 0.00000 -0.00180 -0.00180 -3.12161 D52 0.01407 0.00002 0.00000 0.00007 0.00007 0.01414 D53 -0.00763 -0.00003 0.00000 -0.00253 -0.00253 -0.01016 D54 3.14135 -0.00001 0.00000 -0.00225 -0.00225 3.13910 D55 3.12970 -0.00009 0.00000 -0.00325 -0.00326 3.12645 D56 -0.00450 -0.00008 0.00000 -0.00297 -0.00298 -0.00748 D57 -0.01129 0.00002 0.00000 -0.00032 -0.00032 -0.01161 D58 -3.13965 0.00001 0.00000 0.00026 0.00026 -3.13939 D59 3.12273 -0.00000 0.00000 -0.00061 -0.00061 3.12212 D60 -0.00563 -0.00001 0.00000 -0.00003 -0.00003 -0.00566 D61 0.00881 0.00001 0.00000 0.00195 0.00196 0.01076 D62 -3.11956 -0.00001 0.00000 0.00215 0.00215 -3.11741 D63 3.13727 0.00002 0.00000 0.00139 0.00139 3.13865 D64 0.00890 -0.00000 0.00000 0.00158 0.00158 0.01048 D65 0.01315 -0.00002 0.00000 -0.00067 -0.00067 0.01248 D66 -3.10152 -0.00005 0.00000 0.00111 0.00111 -3.10042 D67 3.14150 -0.00000 0.00000 -0.00086 -0.00086 3.14064 D68 0.02683 -0.00003 0.00000 0.00092 0.00092 0.02774 Item Value Threshold Converged? Maximum Force 0.003487 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.099202 0.001800 NO RMS Displacement 0.013547 0.001200 NO Predicted change in Energy=-2.924298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009560 0.059281 0.002137 2 6 0 -0.002929 0.119061 1.430158 3 6 0 1.170711 0.245340 2.122068 4 6 0 2.400933 0.317097 1.412376 5 6 0 2.438818 0.264662 0.041196 6 6 0 1.237277 0.132006 -0.725153 7 6 0 1.213801 0.049023 -2.147465 8 6 0 -0.023224 -0.066657 -2.844587 9 6 0 -1.256158 -0.130393 -2.095615 10 6 0 -1.210589 -0.074492 -0.699920 11 1 0 -2.142762 -0.131742 -0.140986 12 6 0 -2.503127 -0.243180 -2.784722 13 6 0 -2.552373 -0.280433 -4.151684 14 6 0 -1.346289 -0.191563 -4.899423 15 6 0 -0.130070 -0.081437 -4.273309 16 1 0 0.758509 0.022473 -4.884396 17 1 0 -1.389975 -0.198567 -5.985152 18 1 0 -3.503931 -0.364218 -4.668705 19 1 0 -3.414411 -0.291432 -2.193536 20 6 0 2.469873 -0.049833 -2.929158 21 8 0 3.558978 0.411826 -2.627284 22 1 0 2.375608 -0.615312 -3.877477 23 1 0 3.381310 0.341403 -0.482567 24 1 0 3.329634 0.420339 1.967326 25 1 0 1.168816 0.291403 3.207519 26 1 0 -0.954984 0.060763 1.952175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429287 0.000000 3 C 2.433467 1.368252 0.000000 4 C 2.804589 2.412071 1.422062 0.000000 5 C 2.457287 2.812924 2.436903 1.372705 0.000000 6 C 1.445283 2.486693 2.850253 2.440775 1.431289 7 C 2.473359 3.779514 4.274261 3.762129 2.517420 8 C 2.849541 4.278826 5.117664 4.913811 3.807777 9 C 2.447559 3.750185 4.880544 5.087294 4.286592 10 C 1.397587 2.456245 3.706278 4.202169 3.739311 11 H 2.146515 2.666511 4.030224 4.822816 4.602304 12 C 3.751792 4.914003 6.149172 6.479147 5.715464 13 C 4.882165 6.149490 7.314216 7.473356 6.541357 14 C 5.086753 6.478017 7.471781 7.357936 6.240584 15 C 4.279459 5.708407 6.534498 6.236331 5.033282 16 H 4.946665 6.361031 7.022116 6.514115 5.209947 17 H 6.149769 7.550603 8.513588 8.328284 7.154796 18 H 5.848653 7.048880 8.266706 8.503597 7.608871 19 H 4.066570 4.993784 6.319486 6.869581 6.289957 20 C 3.840831 5.014669 5.223967 4.357557 2.987118 21 O 4.446640 5.407007 5.318636 4.203438 2.897793 22 H 4.603857 5.862399 6.179566 5.371458 4.016758 23 H 3.436936 3.893716 3.417616 2.133667 1.080975 24 H 3.891343 3.388996 2.171525 1.086790 2.127855 25 H 3.423000 2.135814 1.086430 2.177456 3.411631 26 H 2.167136 1.087341 2.140446 3.408705 3.900167 6 7 8 9 10 6 C 0.000000 7 C 1.424925 0.000000 8 C 2.473930 1.424637 0.000000 9 C 2.857313 2.477009 1.444004 0.000000 10 C 2.456690 2.826360 2.451427 1.397557 0.000000 11 H 3.440273 3.914735 3.436006 2.146309 1.088408 12 C 4.286399 3.782464 2.486899 1.429168 2.458762 13 C 5.125687 4.278960 2.854960 2.435181 3.709107 14 C 4.919761 3.766327 2.447132 2.805923 4.203326 15 C 3.808492 2.518377 1.432788 2.452106 3.733186 16 H 4.188141 2.774669 2.186292 3.443770 4.625645 17 H 5.888915 4.644221 3.427617 3.892436 5.289731 18 H 6.186833 5.365111 3.940974 3.424610 4.592887 19 H 4.896290 4.640946 3.460425 2.166467 2.671102 20 C 2.531797 1.482745 2.494587 3.818977 4.303011 21 O 3.014415 2.421096 3.620544 4.874650 5.167205 22 H 3.433865 2.187253 2.668759 4.074298 4.821842 23 H 2.167849 2.748721 4.163712 4.932608 4.615815 24 H 3.422066 4.641781 5.885009 6.151445 5.288921 25 H 3.936497 5.360656 6.178767 5.846507 4.589502 26 H 3.461093 4.637975 4.888081 4.063477 2.667815 11 12 13 14 15 11 H 0.000000 12 C 2.670509 0.000000 13 C 4.034302 1.368357 0.000000 14 C 4.825005 2.410996 1.421847 0.000000 15 C 4.596690 2.805968 2.433504 1.372347 0.000000 16 H 5.562472 3.888120 3.404491 2.115707 1.083419 17 H 5.892829 3.388784 2.172436 1.086630 2.128728 18 H 4.733610 2.136739 1.086183 2.176800 3.408701 19 H 2.419825 1.087321 2.139527 3.407187 3.893129 20 C 5.390456 4.978853 5.174041 4.297107 2.927020 21 O 6.243956 6.099421 6.336531 5.439517 4.069617 22 H 5.883101 5.013448 4.946952 3.882842 2.592321 23 H 5.554810 6.345727 7.004120 6.491754 5.184430 24 H 5.890407 7.552703 8.516535 8.330122 7.153102 25 H 4.728434 7.048113 8.266325 8.501855 7.601902 26 H 2.414373 4.992726 6.318636 6.867400 6.281509 16 17 18 19 20 16 H 0.000000 17 H 2.424150 0.000000 18 H 4.285376 2.495854 0.000000 19 H 4.975191 4.299223 2.477856 0.000000 20 C 2.599414 4.925408 6.229863 5.935007 0.000000 21 O 3.617841 6.011654 7.392857 7.022170 1.220822 22 H 2.008897 4.335388 5.937851 6.038615 1.108134 23 H 5.133897 7.303093 8.088770 7.036314 2.639998 24 H 7.329057 9.268207 9.557722 7.956226 4.993577 25 H 8.106773 9.554721 9.181466 7.107536 6.282356 26 H 7.048136 7.953467 7.107306 4.833192 5.963999 21 22 23 24 25 21 O 0.000000 22 H 2.004584 0.000000 23 H 2.153216 3.667717 0.000000 24 H 4.600339 6.012026 2.451709 0.000000 25 H 6.306529 7.244008 4.302832 2.494762 0.000000 26 H 6.439763 6.747945 4.980981 4.299706 2.477824 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9691084 0.4429739 0.3045561 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6331213850 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002287 0.002222 0.000906 Rot= 0.999999 0.000920 0.000212 0.001234 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845087204 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007845 0.000001492 -0.000008200 2 6 0.000005156 0.000003016 -0.000002682 3 6 -0.000007914 -0.000008809 -0.000002696 4 6 0.000038281 0.000008749 -0.000023811 5 6 -0.000000890 0.000022800 -0.000020099 6 6 0.000088472 0.001841967 -0.000139794 7 6 0.000096578 -0.003723360 0.000698388 8 6 0.000029275 0.000025676 0.000002447 9 6 -0.000006862 -0.000003612 0.000016667 10 6 -0.000010848 0.000007202 0.000002551 11 1 0.000001988 -0.000004811 -0.000002667 12 6 0.000004735 -0.000003988 0.000002228 13 6 -0.000001068 0.000002668 0.000000100 14 6 0.000014176 -0.000008009 -0.000005095 15 6 -0.000041894 -0.000009924 0.000013794 16 1 0.000002980 -0.000018015 -0.000013201 17 1 0.000001297 0.000008523 0.000001775 18 1 -0.000003202 -0.000003981 0.000004652 19 1 -0.000003714 -0.000001790 -0.000004900 20 6 -0.000654693 0.003776588 -0.001744215 21 8 0.000424297 -0.001973243 0.001243656 22 1 0.000000269 0.000074501 0.000006111 23 1 0.000035708 -0.000019706 -0.000020764 24 1 -0.000000592 0.000003709 -0.000002946 25 1 -0.000003046 -0.000001855 -0.000002483 26 1 -0.000000644 0.000004214 0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003776588 RMS 0.000726344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002508379 RMS 0.000283094 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-04 DEPred=-2.92D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.6864D+00 3.6265D-01 Trust test= 9.86D-01 RLast= 1.21D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01140 0.01363 0.01595 0.01647 0.01705 Eigenvalues --- 0.01828 0.01894 0.02016 0.02064 0.02080 Eigenvalues --- 0.02140 0.02158 0.02181 0.02209 0.02236 Eigenvalues --- 0.02410 0.02506 0.02539 0.02607 0.02639 Eigenvalues --- 0.02792 0.04507 0.12456 0.13114 0.13866 Eigenvalues --- 0.14315 0.14905 0.15233 0.15507 0.15784 Eigenvalues --- 0.15981 0.16006 0.19441 0.20545 0.21153 Eigenvalues --- 0.21482 0.21990 0.22264 0.22731 0.23820 Eigenvalues --- 0.24464 0.24678 0.28572 0.30176 0.31905 Eigenvalues --- 0.32430 0.33417 0.35001 0.35122 0.35142 Eigenvalues --- 0.35177 0.35190 0.35225 0.35282 0.35408 Eigenvalues --- 0.35961 0.36837 0.37691 0.38155 0.39190 Eigenvalues --- 0.40583 0.41836 0.43869 0.45601 0.47614 Eigenvalues --- 0.48843 0.49782 0.50197 0.50392 0.60487 Eigenvalues --- 0.865891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.33575718D-06 EMin= 1.13964953D-02 Quartic linear search produced a step of 0.00726. Iteration 1 RMS(Cart)= 0.00140100 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70096 -0.00000 -0.00000 -0.00001 -0.00001 2.70095 R2 2.73119 -0.00005 0.00000 -0.00004 -0.00004 2.73115 R3 2.64106 0.00002 -0.00001 0.00001 -0.00000 2.64106 R4 2.58562 0.00003 -0.00000 -0.00000 -0.00000 2.58562 R5 2.05478 0.00000 -0.00000 0.00001 0.00001 2.05478 R6 2.68731 0.00004 -0.00001 0.00005 0.00004 2.68735 R7 2.05306 -0.00000 0.00000 -0.00000 -0.00000 2.05305 R8 2.59404 -0.00003 0.00001 -0.00005 -0.00005 2.59399 R9 2.05374 -0.00000 0.00000 -0.00001 -0.00001 2.05373 R10 2.70474 -0.00001 -0.00000 0.00009 0.00008 2.70483 R11 2.04275 0.00004 -0.00001 0.00002 0.00001 2.04276 R12 2.69272 -0.00015 0.00003 -0.00002 0.00000 2.69272 R13 2.69217 -0.00002 0.00003 -0.00010 -0.00007 2.69211 R14 2.80198 -0.00006 -0.00002 -0.00006 -0.00008 2.80190 R15 2.72877 0.00004 0.00000 0.00007 0.00008 2.72885 R16 2.70758 0.00000 0.00001 -0.00000 0.00000 2.70758 R17 2.64100 0.00004 -0.00001 0.00000 -0.00001 2.64099 R18 2.70074 -0.00000 0.00000 0.00002 0.00002 2.70076 R19 2.05679 -0.00000 0.00000 -0.00001 -0.00001 2.05678 R20 2.58582 -0.00000 -0.00000 -0.00002 -0.00002 2.58580 R21 2.05474 0.00000 -0.00000 0.00000 0.00000 2.05474 R22 2.68690 0.00001 -0.00000 0.00002 0.00001 2.68691 R23 2.05259 0.00000 -0.00000 0.00000 0.00000 2.05259 R24 2.59336 -0.00001 0.00000 -0.00004 -0.00004 2.59332 R25 2.05343 -0.00000 0.00000 -0.00001 -0.00001 2.05343 R26 2.04737 0.00001 -0.00001 0.00004 0.00003 2.04740 R27 2.30702 -0.00006 0.00001 -0.00003 -0.00002 2.30700 R28 2.09407 -0.00004 -0.00001 -0.00018 -0.00019 2.09388 A1 2.09055 -0.00004 0.00002 -0.00003 -0.00002 2.09053 A2 2.10584 0.00007 -0.00002 0.00007 0.00005 2.10589 A3 2.08679 -0.00003 0.00000 -0.00004 -0.00003 2.08675 A4 2.10957 -0.00001 -0.00000 0.00001 0.00001 2.10957 A5 2.06389 0.00000 -0.00000 0.00002 0.00002 2.06391 A6 2.10973 0.00000 0.00000 -0.00003 -0.00003 2.10970 A7 2.08787 0.00002 -0.00001 0.00004 0.00003 2.08790 A8 2.10325 -0.00001 0.00000 -0.00007 -0.00007 2.10318 A9 2.09206 -0.00001 0.00001 0.00004 0.00004 2.09210 A10 2.11818 -0.00002 0.00001 -0.00005 -0.00004 2.11814 A11 2.08199 0.00001 -0.00000 0.00004 0.00004 2.08202 A12 2.08301 0.00001 -0.00001 0.00001 0.00000 2.08301 A13 2.11204 -0.00003 0.00000 0.00000 0.00001 2.11205 A14 2.10057 0.00002 0.00001 -0.00013 -0.00012 2.10045 A15 2.07041 0.00001 -0.00001 0.00014 0.00012 2.07054 A16 2.04817 0.00008 -0.00002 0.00004 0.00002 2.04818 A17 2.07733 0.00001 0.00001 0.00004 0.00006 2.07739 A18 2.15756 -0.00009 0.00001 -0.00007 -0.00007 2.15750 A19 2.10304 0.00010 -0.00003 0.00009 0.00005 2.10310 A20 2.11315 -0.00031 0.00003 -0.00087 -0.00083 2.11232 A21 2.06256 0.00027 -0.00001 0.00077 0.00076 2.06332 A22 2.08422 -0.00009 0.00001 -0.00010 -0.00010 2.08413 A23 2.15740 0.00009 0.00002 0.00016 0.00018 2.15757 A24 2.04101 -0.00000 -0.00003 -0.00004 -0.00007 2.04095 A25 2.08103 0.00001 0.00000 0.00008 0.00008 2.08111 A26 2.09251 -0.00001 0.00002 -0.00002 -0.00001 2.09251 A27 2.10963 -0.00000 -0.00002 -0.00005 -0.00007 2.10956 A28 2.13355 -0.00001 0.00000 -0.00002 -0.00002 2.13353 A29 2.07496 0.00001 -0.00000 0.00005 0.00004 2.07500 A30 2.07467 0.00000 -0.00000 -0.00002 -0.00002 2.07465 A31 2.11207 0.00000 0.00000 0.00004 0.00004 2.11212 A32 2.06303 0.00001 -0.00000 0.00002 0.00002 2.06305 A33 2.10806 -0.00001 0.00000 -0.00006 -0.00006 2.10800 A34 2.08648 0.00000 -0.00001 -0.00001 -0.00002 2.08645 A35 2.10498 -0.00001 0.00001 -0.00004 -0.00003 2.10495 A36 2.09164 0.00000 0.00001 0.00005 0.00006 2.09170 A37 2.11394 0.00000 0.00001 -0.00002 -0.00001 2.11393 A38 2.08398 0.00000 -0.00000 0.00003 0.00003 2.08401 A39 2.08519 -0.00000 -0.00001 -0.00001 -0.00002 2.08517 A40 2.11982 0.00000 0.00001 0.00007 0.00008 2.11991 A41 2.09472 0.00001 0.00001 0.00000 0.00002 2.09474 A42 2.06828 -0.00001 -0.00002 -0.00006 -0.00009 2.06820 A43 2.21449 -0.00026 0.00005 -0.00106 -0.00102 2.21347 A44 1.99668 0.00013 0.00000 0.00082 0.00082 1.99749 A45 2.07199 0.00011 -0.00003 0.00025 0.00022 2.07220 D1 0.00062 0.00002 -0.00001 -0.00021 -0.00021 0.00040 D2 -3.14015 -0.00000 -0.00000 -0.00020 -0.00020 -3.14035 D3 3.13762 0.00006 -0.00002 -0.00024 -0.00025 3.13737 D4 -0.00315 0.00004 -0.00001 -0.00023 -0.00024 -0.00339 D5 -0.00134 -0.00003 0.00002 0.00030 0.00032 -0.00102 D6 3.12397 -0.00006 0.00001 0.00069 0.00070 3.12467 D7 -3.13840 -0.00007 0.00003 0.00033 0.00036 -3.13804 D8 -0.01308 -0.00010 0.00002 0.00072 0.00074 -0.01234 D9 3.13660 -0.00012 0.00001 0.00038 0.00039 3.13698 D10 0.00085 -0.00003 -0.00001 -0.00001 -0.00001 0.00084 D11 -0.00957 -0.00008 -0.00001 0.00035 0.00035 -0.00923 D12 3.13787 0.00002 -0.00002 -0.00003 -0.00005 3.13781 D13 -0.00088 0.00001 -0.00001 -0.00003 -0.00003 -0.00091 D14 3.14032 -0.00001 0.00000 0.00004 0.00004 3.14036 D15 3.13987 0.00003 -0.00001 -0.00004 -0.00005 3.13982 D16 -0.00212 0.00001 -0.00000 0.00003 0.00003 -0.00209 D17 0.00200 -0.00002 0.00001 0.00017 0.00017 0.00217 D18 3.13844 -0.00000 0.00001 0.00023 0.00024 3.13868 D19 -3.13920 -0.00000 -0.00000 0.00010 0.00010 -3.13910 D20 -0.00276 0.00001 0.00000 0.00016 0.00017 -0.00260 D21 -0.00281 0.00000 0.00001 -0.00006 -0.00006 -0.00287 D22 3.11921 0.00003 0.00001 0.00039 0.00040 3.11961 D23 -3.13925 -0.00001 0.00000 -0.00013 -0.00012 -3.13938 D24 -0.01722 0.00002 0.00001 0.00033 0.00033 -0.01689 D25 0.00245 0.00002 -0.00002 -0.00017 -0.00019 0.00226 D26 -3.12205 0.00005 -0.00001 -0.00058 -0.00059 -3.12264 D27 -3.11991 -0.00001 -0.00002 -0.00061 -0.00063 -3.12054 D28 0.03877 0.00002 -0.00001 -0.00102 -0.00104 0.03774 D29 0.03006 0.00028 -0.00002 -0.00152 -0.00154 0.02852 D30 -3.00863 -0.00040 0.00005 -0.00149 -0.00144 -3.01007 D31 -3.12890 0.00025 -0.00002 -0.00110 -0.00113 -3.13003 D32 0.11560 -0.00042 0.00005 -0.00108 -0.00103 0.11457 D33 -0.02473 -0.00028 -0.00000 0.00127 0.00126 -0.02347 D34 3.08003 -0.00023 -0.00001 0.00177 0.00175 3.08178 D35 3.01688 0.00034 -0.00007 0.00115 0.00108 3.01796 D36 -0.16154 0.00039 -0.00008 0.00165 0.00157 -0.15997 D37 -0.52360 0.00251 0.00000 0.00000 0.00000 -0.52360 D38 2.60935 0.00038 0.00057 0.00122 0.00179 2.61114 D39 2.71857 0.00186 0.00007 0.00006 0.00013 2.71871 D40 -0.43166 -0.00027 0.00064 0.00128 0.00192 -0.42974 D41 0.00222 0.00011 0.00002 -0.00020 -0.00018 0.00204 D42 3.13891 0.00007 0.00002 -0.00005 -0.00003 3.13888 D43 -3.10497 0.00005 0.00003 -0.00067 -0.00064 -3.10561 D44 0.03172 0.00002 0.00003 -0.00052 -0.00049 0.03123 D45 -3.13870 -0.00006 -0.00001 -0.00006 -0.00006 -3.13876 D46 -0.02623 -0.00003 -0.00002 0.00050 0.00048 -0.02575 D47 -0.03309 -0.00001 -0.00001 0.00043 0.00042 -0.03268 D48 3.07938 0.00002 -0.00003 0.00099 0.00096 3.08033 D49 0.01503 0.00007 -0.00002 -0.00061 -0.00063 0.01440 D50 -3.13241 -0.00002 -0.00000 -0.00023 -0.00023 -3.13264 D51 -3.12161 0.00011 -0.00001 -0.00077 -0.00078 -3.12239 D52 0.01414 0.00002 0.00000 -0.00038 -0.00038 0.01376 D53 -0.01016 -0.00001 -0.00002 0.00023 0.00022 -0.00995 D54 3.13910 0.00000 -0.00002 0.00006 0.00004 3.13914 D55 3.12645 -0.00005 -0.00002 0.00039 0.00037 3.12681 D56 -0.00748 -0.00003 -0.00002 0.00022 0.00020 -0.00728 D57 -0.01161 -0.00000 -0.00000 0.00015 0.00015 -0.01146 D58 -3.13939 0.00001 0.00000 -0.00014 -0.00014 -3.13953 D59 3.12212 -0.00002 -0.00000 0.00033 0.00033 3.12245 D60 -0.00566 -0.00001 -0.00000 0.00004 0.00004 -0.00562 D61 0.01076 0.00001 0.00001 -0.00025 -0.00023 0.01053 D62 -3.11741 0.00000 0.00002 -0.00025 -0.00024 -3.11765 D63 3.13865 0.00000 0.00001 0.00004 0.00005 3.13871 D64 0.01048 -0.00000 0.00001 0.00004 0.00005 0.01053 D65 0.01248 -0.00000 -0.00000 -0.00006 -0.00006 0.01242 D66 -3.10042 -0.00003 0.00001 -0.00060 -0.00060 -3.10101 D67 3.14064 0.00000 -0.00001 -0.00005 -0.00006 3.14059 D68 0.02774 -0.00002 0.00001 -0.00060 -0.00059 0.02715 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.007707 0.001800 NO RMS Displacement 0.001401 0.001200 NO Predicted change in Energy=-6.906637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009638 0.059784 0.002014 2 6 0 -0.002882 0.119585 1.430029 3 6 0 1.170887 0.244970 2.121880 4 6 0 2.401171 0.315729 1.412152 5 6 0 2.438920 0.263403 0.040990 6 6 0 1.237187 0.131803 -0.725322 7 6 0 1.213599 0.049688 -2.147685 8 6 0 -0.023363 -0.066334 -2.844787 9 6 0 -1.256292 -0.129726 -2.095698 10 6 0 -1.210745 -0.073378 -0.700024 11 1 0 -2.142958 -0.130157 -0.141120 12 6 0 -2.503304 -0.242821 -2.784700 13 6 0 -2.552652 -0.280953 -4.151623 14 6 0 -1.346573 -0.192884 -4.899477 15 6 0 -0.130346 -0.082395 -4.273486 16 1 0 0.758256 0.020308 -4.884772 17 1 0 -1.390259 -0.200806 -5.985197 18 1 0 -3.504263 -0.365100 -4.668491 19 1 0 -3.414574 -0.290759 -2.193465 20 6 0 2.470256 -0.047977 -2.928508 21 8 0 3.558377 0.414589 -2.624530 22 1 0 2.377469 -0.611234 -3.878175 23 1 0 3.381553 0.339016 -0.482699 24 1 0 3.329999 0.418039 1.967057 25 1 0 1.169008 0.291010 3.207331 26 1 0 -0.954945 0.062020 1.952119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429283 0.000000 3 C 2.433467 1.368252 0.000000 4 C 2.804638 2.412107 1.422083 0.000000 5 C 2.457319 2.812919 2.436874 1.372680 0.000000 6 C 1.445260 2.486656 2.850222 2.440796 1.431333 7 C 2.473382 3.779517 4.274242 3.762119 2.517415 8 C 2.849626 4.278906 5.117707 4.913844 3.807790 9 C 2.447541 3.750193 4.880529 5.087286 4.286558 10 C 1.397587 2.456276 3.706300 4.202217 3.739328 11 H 2.146537 2.666609 4.030317 4.822922 4.602353 12 C 3.751762 4.913999 6.149158 6.479153 5.715449 13 C 4.882185 6.149521 7.314245 7.473419 6.541415 14 C 5.086832 6.478101 7.471866 7.358053 6.240703 15 C 4.279566 5.708514 6.534607 6.236470 5.033428 16 H 4.946908 6.361282 7.022387 6.514423 5.210264 17 H 6.149855 7.550698 8.513688 8.328416 7.154930 18 H 5.848637 7.048868 8.266701 8.503640 7.608919 19 H 4.066522 4.993770 6.319467 6.869585 6.289935 20 C 3.840500 5.014113 5.223083 4.356419 2.985943 21 O 4.444699 5.404539 5.315759 4.200441 2.895002 22 H 4.604825 5.863207 6.179773 5.370977 4.016045 23 H 3.437017 3.893723 3.417561 2.133578 1.080983 24 H 3.891389 3.389036 2.171563 1.086788 2.127832 25 H 3.422970 2.135770 1.086428 2.177499 3.411621 26 H 2.167146 1.087344 2.140433 3.408731 3.900166 6 7 8 9 10 6 C 0.000000 7 C 1.424926 0.000000 8 C 2.473939 1.424601 0.000000 9 C 2.857230 2.476945 1.444046 0.000000 10 C 2.456646 2.826361 2.451517 1.397553 0.000000 11 H 3.440246 3.914731 3.436069 2.146288 1.088401 12 C 4.286333 3.782423 2.486940 1.429179 2.458718 13 C 5.125698 4.278988 2.855028 2.435210 3.709089 14 C 4.919838 3.766389 2.447173 2.805943 4.203349 15 C 3.808608 2.518465 1.432789 2.452092 3.733226 16 H 4.188416 2.774860 2.186316 3.443814 4.625783 17 H 5.889005 4.644279 3.427632 3.892454 5.289756 18 H 6.186828 5.365141 3.941044 3.424622 4.592827 19 H 4.896211 4.640904 3.460477 2.166488 2.671046 20 C 2.531167 1.482703 2.495091 3.819347 4.303086 21 O 3.012454 2.420437 3.620588 4.874113 5.165884 22 H 3.434069 2.187695 2.669981 4.075941 4.823403 23 H 2.167973 2.748801 4.163798 4.932655 4.615896 24 H 3.422089 4.641759 5.885022 6.151429 5.288966 25 H 3.936465 5.360636 6.178800 5.846470 4.589490 26 H 3.461070 4.638009 4.888213 4.063545 2.667888 11 12 13 14 15 11 H 0.000000 12 C 2.670404 0.000000 13 C 4.034195 1.368346 0.000000 14 C 4.824948 2.410976 1.421853 0.000000 15 C 4.596666 2.805914 2.433483 1.372327 0.000000 16 H 5.562546 3.888100 3.404465 2.115650 1.083436 17 H 5.892773 3.388778 2.172457 1.086627 2.128698 18 H 4.733438 2.136712 1.086184 2.176841 3.408705 19 H 2.419695 1.087322 2.139484 3.407155 3.893078 20 C 5.390549 4.979452 5.174929 4.298128 2.928016 21 O 6.242539 6.099330 6.337229 5.440859 4.070961 22 H 5.884834 5.015313 4.948732 3.884143 2.593275 23 H 5.554909 6.345808 7.004295 6.491997 5.184697 24 H 5.890516 7.552704 8.516596 8.330236 7.153236 25 H 4.728490 7.048069 8.266323 8.501919 7.601998 26 H 2.414530 4.992774 6.318700 6.867512 6.281638 16 17 18 19 20 16 H 0.000000 17 H 2.424035 0.000000 18 H 4.285369 2.495940 0.000000 19 H 4.975180 4.299206 2.477765 0.000000 20 C 2.600495 4.926487 6.230809 5.935524 0.000000 21 O 3.620059 6.013468 7.393685 7.021779 1.220811 22 H 2.008465 4.336331 5.939693 6.040589 1.108033 23 H 5.134346 7.303360 8.088948 7.036382 2.638599 24 H 7.329366 9.268340 9.557768 7.956230 4.992282 25 H 8.107042 9.554804 9.181422 7.107480 6.281454 26 H 7.048396 7.953588 7.107315 4.833228 5.963608 21 22 23 24 25 21 O 0.000000 22 H 2.004616 0.000000 23 H 2.150445 3.666118 0.000000 24 H 4.597264 6.011111 2.451572 0.000000 25 H 6.303567 7.244226 4.302787 2.494854 0.000000 26 H 6.437398 6.749118 4.980992 4.299735 2.477735 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9694705 0.4429361 0.3045721 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6590440709 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000242 -0.000084 0.000208 Rot= 1.000000 -0.000050 0.000017 -0.000087 Ang= -0.01 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) = -652.845087852 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001098 0.000002621 -0.000001781 2 6 0.000000673 0.000001462 0.000002756 3 6 -0.000002904 0.000000273 -0.000001047 4 6 -0.000002008 -0.000001094 0.000000860 5 6 0.000001598 -0.000004693 0.000002408 6 6 0.000087379 0.001908338 -0.000114937 7 6 0.000137953 -0.003866496 0.000735829 8 6 0.000007497 -0.000002915 -0.000006365 9 6 -0.000010812 0.000002833 0.000003417 10 6 0.000002437 -0.000002157 -0.000005641 11 1 -0.000000322 -0.000000584 0.000001533 12 6 0.000004492 -0.000000305 0.000005904 13 6 0.000002866 -0.000001638 -0.000003783 14 6 -0.000001715 0.000002266 -0.000001886 15 6 0.000003651 -0.000002662 0.000006370 16 1 -0.000002359 -0.000001049 -0.000002548 17 1 0.000000307 -0.000001076 0.000000027 18 1 -0.000000231 0.000000096 0.000000738 19 1 -0.000000670 0.000000651 -0.000000459 20 6 -0.000773028 0.004011534 -0.001742684 21 8 0.000549358 -0.002045360 0.001116162 22 1 0.000000289 -0.000003067 -0.000002386 23 1 -0.000004862 0.000003760 0.000007028 24 1 -0.000000667 0.000000914 0.000000550 25 1 0.000001798 -0.000000227 0.000000668 26 1 0.000000379 -0.000001425 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.004011534 RMS 0.000756438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002540170 RMS 0.000282294 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 56 out of 61 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= -6.49D-07 DEPred=-6.91D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 5.80D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.01130 0.01367 0.01566 0.01645 0.01704 Eigenvalues --- 0.01827 0.01891 0.02015 0.02064 0.02082 Eigenvalues --- 0.02133 0.02156 0.02178 0.02208 0.02236 Eigenvalues --- 0.02408 0.02504 0.02539 0.02607 0.02643 Eigenvalues --- 0.02790 0.04536 0.12452 0.13117 0.13900 Eigenvalues --- 0.14317 0.14923 0.15233 0.15503 0.15781 Eigenvalues --- 0.15980 0.16004 0.19430 0.20593 0.21152 Eigenvalues --- 0.21485 0.22070 0.22269 0.22768 0.23854 Eigenvalues --- 0.24486 0.24684 0.28603 0.30282 0.32178 Eigenvalues --- 0.32529 0.33481 0.35006 0.35133 0.35143 Eigenvalues --- 0.35187 0.35193 0.35238 0.35282 0.35458 Eigenvalues --- 0.35966 0.37000 0.37706 0.38176 0.39187 Eigenvalues --- 0.40587 0.41837 0.43881 0.45625 0.47633 Eigenvalues --- 0.48846 0.49781 0.50197 0.50392 0.63368 Eigenvalues --- 0.865171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.19450514D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01221 -0.01221 Iteration 1 RMS(Cart)= 0.00008552 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70095 0.00000 -0.00000 0.00000 0.00000 2.70095 R2 2.73115 0.00000 -0.00000 0.00001 0.00001 2.73116 R3 2.64106 0.00002 -0.00000 -0.00000 -0.00000 2.64105 R4 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R5 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R6 2.68735 -0.00000 0.00000 -0.00001 -0.00001 2.68734 R7 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R8 2.59399 0.00000 -0.00000 0.00000 0.00000 2.59399 R9 2.05373 -0.00000 -0.00000 -0.00000 -0.00000 2.05373 R10 2.70483 0.00000 0.00000 -0.00000 -0.00000 2.70483 R11 2.04276 -0.00001 0.00000 -0.00001 -0.00001 2.04275 R12 2.69272 -0.00001 0.00000 -0.00001 -0.00001 2.69271 R13 2.69211 -0.00002 -0.00000 0.00000 0.00000 2.69211 R14 2.80190 0.00001 -0.00000 0.00003 0.00003 2.80193 R15 2.72885 -0.00000 0.00000 0.00002 0.00002 2.72887 R16 2.70758 -0.00000 0.00000 -0.00001 -0.00001 2.70757 R17 2.64099 0.00001 -0.00000 -0.00001 -0.00001 2.64098 R18 2.70076 -0.00001 0.00000 -0.00001 -0.00001 2.70074 R19 2.05678 0.00000 -0.00000 0.00000 0.00000 2.05678 R20 2.58580 0.00000 -0.00000 0.00001 0.00001 2.58580 R21 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R22 2.68691 0.00000 0.00000 -0.00001 -0.00001 2.68691 R23 2.05259 -0.00000 0.00000 -0.00000 -0.00000 2.05259 R24 2.59332 0.00000 -0.00000 0.00000 0.00000 2.59333 R25 2.05343 -0.00000 -0.00000 -0.00000 -0.00000 2.05343 R26 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R27 2.30700 -0.00001 -0.00000 -0.00001 -0.00002 2.30698 R28 2.09388 0.00000 -0.00000 0.00001 0.00001 2.09388 A1 2.09053 -0.00000 -0.00000 0.00001 0.00001 2.09054 A2 2.10589 -0.00000 0.00000 -0.00002 -0.00002 2.10587 A3 2.08675 0.00000 -0.00000 0.00001 0.00001 2.08677 A4 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A5 2.06391 -0.00000 0.00000 -0.00001 -0.00001 2.06391 A6 2.10970 0.00000 -0.00000 0.00000 0.00000 2.10970 A7 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08789 A8 2.10318 0.00000 -0.00000 0.00001 0.00001 2.10319 A9 2.09210 -0.00000 0.00000 -0.00001 -0.00001 2.09210 A10 2.11814 0.00000 -0.00000 0.00001 0.00001 2.11815 A11 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A12 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A13 2.11205 -0.00000 0.00000 0.00000 0.00000 2.11205 A14 2.10045 -0.00000 -0.00000 -0.00002 -0.00002 2.10043 A15 2.07054 0.00001 0.00000 0.00001 0.00002 2.07055 A16 2.04818 0.00000 0.00000 -0.00001 -0.00001 2.04817 A17 2.07739 -0.00004 0.00000 -0.00002 -0.00002 2.07737 A18 2.15750 0.00004 -0.00000 0.00004 0.00004 2.15753 A19 2.10310 0.00006 0.00000 0.00001 0.00001 2.10311 A20 2.11232 0.00003 -0.00001 0.00004 0.00003 2.11235 A21 2.06332 -0.00003 0.00001 -0.00006 -0.00005 2.06328 A22 2.08413 -0.00003 -0.00000 0.00000 0.00000 2.08413 A23 2.15757 0.00003 0.00000 0.00001 0.00001 2.15758 A24 2.04095 0.00001 -0.00000 -0.00001 -0.00001 2.04093 A25 2.08111 -0.00000 0.00000 -0.00001 -0.00001 2.08110 A26 2.09251 -0.00000 -0.00000 0.00001 0.00001 2.09252 A27 2.10956 0.00001 -0.00000 0.00000 0.00000 2.10956 A28 2.13353 0.00001 -0.00000 0.00001 0.00001 2.13353 A29 2.07500 -0.00001 0.00000 -0.00001 -0.00001 2.07499 A30 2.07465 -0.00000 -0.00000 0.00000 0.00000 2.07465 A31 2.11212 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A32 2.06305 0.00000 0.00000 0.00001 0.00001 2.06305 A33 2.10800 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A34 2.08645 0.00000 -0.00000 -0.00000 -0.00000 2.08645 A35 2.10495 -0.00000 -0.00000 -0.00001 -0.00001 2.10495 A36 2.09170 -0.00000 0.00000 0.00001 0.00001 2.09171 A37 2.11393 -0.00000 -0.00000 0.00000 0.00000 2.11393 A38 2.08401 0.00000 0.00000 0.00001 0.00001 2.08402 A39 2.08517 0.00000 -0.00000 -0.00001 -0.00001 2.08516 A40 2.11991 -0.00001 0.00000 0.00001 0.00001 2.11991 A41 2.09474 0.00001 0.00000 0.00003 0.00003 2.09477 A42 2.06820 -0.00000 -0.00000 -0.00004 -0.00004 2.06816 A43 2.21347 0.00003 -0.00001 0.00011 0.00010 2.21357 A44 1.99749 -0.00002 0.00001 -0.00007 -0.00006 1.99743 A45 2.07220 -0.00002 0.00000 -0.00004 -0.00004 2.07216 D1 0.00040 0.00002 -0.00000 0.00001 0.00001 0.00041 D2 -3.14035 -0.00000 -0.00000 0.00003 0.00003 -3.14033 D3 3.13737 0.00006 -0.00000 0.00000 -0.00000 3.13736 D4 -0.00339 0.00004 -0.00000 0.00002 0.00002 -0.00337 D5 -0.00102 -0.00003 0.00000 -0.00005 -0.00004 -0.00107 D6 3.12467 -0.00006 0.00001 -0.00002 -0.00001 3.12466 D7 -3.13804 -0.00007 0.00000 -0.00004 -0.00003 -3.13807 D8 -0.01234 -0.00011 0.00001 -0.00001 -0.00000 -0.01235 D9 3.13698 -0.00012 0.00000 0.00003 0.00003 3.13702 D10 0.00084 -0.00002 -0.00000 0.00003 0.00003 0.00087 D11 -0.00923 -0.00008 0.00000 0.00002 0.00003 -0.00920 D12 3.13781 0.00002 -0.00000 0.00002 0.00002 3.13783 D13 -0.00091 0.00000 -0.00000 0.00003 0.00003 -0.00088 D14 3.14036 -0.00001 0.00000 0.00001 0.00001 3.14037 D15 3.13982 0.00002 -0.00000 0.00001 0.00001 3.13983 D16 -0.00209 0.00001 0.00000 -0.00001 -0.00001 -0.00210 D17 0.00217 -0.00001 0.00000 -0.00003 -0.00003 0.00214 D18 3.13868 -0.00000 0.00000 -0.00005 -0.00005 3.13863 D19 -3.13910 -0.00000 0.00000 -0.00002 -0.00001 -3.13912 D20 -0.00260 0.00001 0.00000 -0.00004 -0.00003 -0.00263 D21 -0.00287 0.00000 -0.00000 -0.00001 -0.00001 -0.00288 D22 3.11961 0.00002 0.00000 -0.00007 -0.00007 3.11955 D23 -3.13938 -0.00001 -0.00000 0.00001 0.00001 -3.13936 D24 -0.01689 0.00001 0.00000 -0.00005 -0.00005 -0.01694 D25 0.00226 0.00002 -0.00000 0.00004 0.00004 0.00230 D26 -3.12264 0.00006 -0.00001 0.00002 0.00001 -3.12263 D27 -3.12054 0.00000 -0.00001 0.00011 0.00010 -3.12044 D28 0.03774 0.00004 -0.00001 0.00008 0.00007 0.03781 D29 0.02852 0.00029 -0.00002 -0.00005 -0.00007 0.02845 D30 -3.01007 -0.00037 -0.00002 -0.00005 -0.00006 -3.01014 D31 -3.13003 0.00026 -0.00001 -0.00002 -0.00004 -3.13007 D32 0.11457 -0.00041 -0.00001 -0.00002 -0.00003 0.11453 D33 -0.02347 -0.00029 0.00002 0.00010 0.00012 -0.02335 D34 3.08178 -0.00025 0.00002 0.00008 0.00011 3.08189 D35 3.01796 0.00036 0.00001 0.00010 0.00012 3.01808 D36 -0.15997 0.00040 0.00002 0.00009 0.00010 -0.15987 D37 -0.52360 0.00254 0.00000 0.00000 0.00000 -0.52360 D38 2.61114 0.00033 0.00002 -0.00008 -0.00006 2.61108 D39 2.71871 0.00188 0.00000 0.00000 0.00000 2.71871 D40 -0.42974 -0.00033 0.00002 -0.00008 -0.00006 -0.42979 D41 0.00204 0.00010 -0.00000 -0.00010 -0.00010 0.00194 D42 3.13888 0.00006 -0.00000 -0.00005 -0.00005 3.13883 D43 -3.10561 0.00007 -0.00001 -0.00008 -0.00009 -3.10569 D44 0.03123 0.00003 -0.00001 -0.00004 -0.00004 0.03119 D45 -3.13876 -0.00006 -0.00000 0.00005 0.00004 -3.13872 D46 -0.02575 -0.00004 0.00001 0.00004 0.00005 -0.02570 D47 -0.03268 -0.00002 0.00001 0.00003 0.00003 -0.03265 D48 3.08033 0.00000 0.00001 0.00002 0.00003 3.08037 D49 0.01440 0.00008 -0.00001 0.00003 0.00003 0.01443 D50 -3.13264 -0.00002 -0.00000 0.00003 0.00003 -3.13261 D51 -3.12239 0.00012 -0.00001 -0.00001 -0.00002 -3.12241 D52 0.01376 0.00002 -0.00000 -0.00001 -0.00001 0.01374 D53 -0.00995 -0.00002 0.00000 0.00002 0.00003 -0.00992 D54 3.13914 0.00000 0.00000 0.00003 0.00003 3.13917 D55 3.12681 -0.00006 0.00000 0.00007 0.00007 3.12689 D56 -0.00728 -0.00004 0.00000 0.00008 0.00008 -0.00721 D57 -0.01146 -0.00000 0.00000 -0.00000 0.00000 -0.01146 D58 -3.13953 0.00001 -0.00000 0.00001 0.00001 -3.13952 D59 3.12245 -0.00002 0.00000 -0.00001 -0.00001 3.12244 D60 -0.00562 -0.00001 0.00000 0.00000 0.00000 -0.00562 D61 0.01053 0.00001 -0.00000 -0.00001 -0.00001 0.01052 D62 -3.11765 0.00000 -0.00000 -0.00004 -0.00004 -3.11768 D63 3.13871 0.00000 0.00000 -0.00002 -0.00002 3.13869 D64 0.01053 -0.00001 0.00000 -0.00005 -0.00005 0.01049 D65 0.01242 -0.00000 -0.00000 -0.00000 -0.00001 0.01242 D66 -3.10101 -0.00002 -0.00001 -0.00000 -0.00001 -3.10102 D67 3.14059 0.00001 -0.00000 0.00002 0.00002 3.14061 D68 0.02715 -0.00001 -0.00001 0.00003 0.00002 0.02717 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.235246D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4453 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3976 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4221 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3727 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4313 -DE/DX = 0.0 ! ! R11 R(5,23) 1.081 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4249 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4246 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4827 -DE/DX = 0.0 ! ! R15 R(8,9) 1.444 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4328 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3976 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4292 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3683 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4219 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3723 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0834 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2208 -DE/DX = 0.0 ! ! R28 R(20,22) 1.108 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7785 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.6588 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8696 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2534 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8769 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6277 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5035 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.8688 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.3604 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.291 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.348 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0113 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.347 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.6329 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.3523 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0255 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.6155 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.4986 -DE/DX = 0.0001 ! ! A20 A(6,7,20) 121.0269 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.2197 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4118 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.6199 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.9375 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.2387 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.8918 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.8689 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.242 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8888 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8685 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0153 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.2038 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.7795 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.545 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.605 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.8455 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.1193 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4049 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.4714 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.4617 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.0197 -DE/DX = 0.0 ! ! A42 A(14,15,16) 118.499 -DE/DX = 0.0 ! ! A43 A(7,20,21) 126.8226 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.4479 -DE/DX = 0.0 ! ! A45 A(21,20,22) 118.7284 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.023 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.9291 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7578 -DE/DX = 0.0001 ! ! D4 D(10,1,2,26) -0.1943 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0587 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.0306 -DE/DX = -0.0001 ! ! D7 D(10,1,6,5) -179.7964 -DE/DX = -0.0001 ! ! D8 D(10,1,6,7) -0.7072 -DE/DX = -0.0001 ! ! D9 D(2,1,10,9) 179.736 -DE/DX = -0.0001 ! ! D10 D(2,1,10,11) 0.048 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.5287 -DE/DX = -0.0001 ! ! D12 D(6,1,10,11) 179.7834 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0523 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9291 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.8985 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.12 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.1242 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.8329 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.8574 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.1487 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1645 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.7406 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.873 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.9679 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1295 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -178.9142 -DE/DX = 0.0001 ! ! D27 D(23,5,6,1) -178.794 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 2.1623 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 1.6339 -DE/DX = 0.0003 ! ! D30 D(1,6,7,20) -172.4645 -DE/DX = -0.0004 ! ! D31 D(5,6,7,8) -179.3374 -DE/DX = 0.0003 ! ! D32 D(5,6,7,20) 6.5642 -DE/DX = -0.0004 ! ! D33 D(6,7,8,9) -1.3448 -DE/DX = -0.0003 ! ! D34 D(6,7,8,15) 176.5731 -DE/DX = -0.0003 ! ! D35 D(20,7,8,9) 172.9163 -DE/DX = 0.0004 ! ! D36 D(20,7,8,15) -9.1658 -DE/DX = 0.0004 ! ! D37 D(6,7,20,21) -30.0001 -DE/DX = 0.0025 ! ! D38 D(6,7,20,22) 149.6074 -DE/DX = 0.0003 ! ! D39 D(8,7,20,21) 155.7705 -DE/DX = 0.0019 ! ! D40 D(8,7,20,22) -24.622 -DE/DX = -0.0003 ! ! D41 D(7,8,9,10) 0.117 -DE/DX = 0.0001 ! ! D42 D(7,8,9,12) 179.8446 -DE/DX = 0.0001 ! ! D43 D(15,8,9,10) -177.9382 -DE/DX = 0.0001 ! ! D44 D(15,8,9,12) 1.7894 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.8379 -DE/DX = -0.0001 ! ! D46 D(7,8,15,16) -1.4754 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -1.8723 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 176.4902 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.8251 -DE/DX = 0.0001 ! ! D50 D(8,9,10,11) -179.4869 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -178.8999 -DE/DX = 0.0001 ! ! D52 D(12,9,10,11) 0.7881 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.5699 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.8595 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.1533 -DE/DX = -0.0001 ! ! D56 D(10,9,12,19) -0.4174 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.6564 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.8818 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 178.9032 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.3223 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.6032 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -178.6279 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.8346 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.6035 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.7117 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -177.675 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.9423 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.5557 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00715449 RMS(Int)= 0.00575535 Iteration 2 RMS(Cart)= 0.00016871 RMS(Int)= 0.00575348 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00575348 Iteration 1 RMS(Cart)= 0.00302824 RMS(Int)= 0.00245007 Iteration 2 RMS(Cart)= 0.00128781 RMS(Int)= 0.00273308 Iteration 3 RMS(Cart)= 0.00054835 RMS(Int)= 0.00299788 Iteration 4 RMS(Cart)= 0.00023362 RMS(Int)= 0.00312987 Iteration 5 RMS(Cart)= 0.00009955 RMS(Int)= 0.00318908 Iteration 6 RMS(Cart)= 0.00004243 RMS(Int)= 0.00321482 Iteration 7 RMS(Cart)= 0.00001808 RMS(Int)= 0.00322588 Iteration 8 RMS(Cart)= 0.00000771 RMS(Int)= 0.00323061 Iteration 9 RMS(Cart)= 0.00000329 RMS(Int)= 0.00323263 Iteration 10 RMS(Cart)= 0.00000140 RMS(Int)= 0.00323349 Iteration 11 RMS(Cart)= 0.00000060 RMS(Int)= 0.00323386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008947 0.055104 0.001253 2 6 0 -0.001594 0.118336 1.429111 3 6 0 1.172154 0.250067 2.119931 4 6 0 2.401782 0.324301 1.409299 5 6 0 2.439011 0.268396 0.038251 6 6 0 1.237305 0.129488 -0.726705 7 6 0 1.211955 0.040464 -2.148299 8 6 0 -0.024659 -0.069656 -2.846335 9 6 0 -1.256941 -0.135244 -2.096429 10 6 0 -1.210276 -0.081512 -0.700370 11 1 0 -2.142136 -0.139161 -0.140963 12 6 0 -2.504467 -0.245758 -2.784876 13 6 0 -2.554802 -0.278567 -4.151946 14 6 0 -1.349283 -0.187300 -4.900429 15 6 0 -0.132513 -0.079583 -4.274970 16 1 0 0.755735 0.024871 -4.886473 17 1 0 -1.393822 -0.190910 -5.986138 18 1 0 -3.506821 -0.360495 -4.668418 19 1 0 -3.415348 -0.295319 -2.193175 20 6 0 2.468470 -0.035638 -2.931797 21 8 0 3.570085 0.361522 -2.586080 22 1 0 2.379926 -0.593689 -3.884943 23 1 0 3.381032 0.345910 -0.486250 24 1 0 3.330488 0.431839 1.963420 25 1 0 1.170725 0.298967 3.205258 26 1 0 -0.953170 0.058985 1.951889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429277 0.000000 3 C 2.433477 1.368309 0.000000 4 C 2.804760 2.412267 1.422145 0.000000 5 C 2.457512 2.813106 2.436936 1.372692 0.000000 6 C 1.445199 2.486471 2.849934 2.440588 1.431276 7 C 2.472122 3.778442 4.273559 3.762014 2.517662 8 C 2.850362 4.279639 5.118435 4.914594 3.808515 9 C 2.448263 3.750951 4.881256 5.087983 4.287173 10 C 1.397902 2.456734 3.706753 4.202660 3.739692 11 H 2.146732 2.667088 4.030838 4.823412 4.602731 12 C 3.752419 4.914735 6.149839 6.479764 5.715976 13 C 4.882804 6.150171 7.314786 7.473862 6.541796 14 C 5.087411 6.478639 7.472242 7.358321 6.240945 15 C 4.280128 5.709015 6.534951 6.236721 5.033657 16 H 4.947274 6.361516 7.022380 6.514282 5.210147 17 H 6.150386 7.551149 8.513932 8.328537 7.155057 18 H 5.849245 7.049522 8.267241 8.504068 7.609281 19 H 4.067170 4.994575 6.320245 6.870280 6.290513 20 C 3.840392 5.014224 5.223219 4.356502 2.985714 21 O 4.426924 5.379386 5.282901 4.162856 2.859216 22 H 4.607620 5.866667 6.182973 5.373284 4.017229 23 H 3.437177 3.893912 3.417676 2.133659 1.080977 24 H 3.891510 3.389179 2.171622 1.086788 2.127844 25 H 3.422973 2.135803 1.086429 2.177525 3.411659 26 H 2.167153 1.087343 2.140502 3.408885 3.900353 6 7 8 9 10 6 C 0.000000 7 C 1.424604 0.000000 8 C 2.474882 1.424287 0.000000 9 C 2.857882 2.475684 1.444015 0.000000 10 C 2.456800 2.824638 2.451732 1.397872 0.000000 11 H 3.440332 3.913002 3.436215 2.146493 1.088403 12 C 4.286926 3.781394 2.486812 1.429158 2.459079 13 C 5.126291 4.278415 2.854801 2.435187 3.709441 14 C 4.920444 3.766435 2.446993 2.806003 4.203690 15 C 3.809238 2.518876 1.432735 2.452239 3.733543 16 H 4.188857 2.775964 2.186348 3.443958 4.626011 17 H 5.889577 4.644633 3.427488 3.892514 5.290084 18 H 6.187400 5.364570 3.940816 3.424591 4.593185 19 H 4.896751 4.639686 3.460391 2.166495 2.671426 20 C 2.530902 1.482731 2.494825 3.819221 4.302853 21 O 2.992153 2.419816 3.629853 4.877163 5.157910 22 H 3.435554 2.186833 2.671207 4.078695 4.826321 23 H 2.168000 2.749654 4.164304 4.933049 4.616129 24 H 3.421930 4.641938 5.885767 6.152110 5.289409 25 H 3.936177 5.359953 6.179531 5.847221 4.589974 26 H 3.460926 4.636771 4.888929 4.064343 2.668393 11 12 13 14 15 11 H 0.000000 12 C 2.670753 0.000000 13 C 4.034565 1.368390 0.000000 14 C 4.825293 2.411106 1.421912 0.000000 15 C 4.596971 2.806093 2.433560 1.372345 0.000000 16 H 5.562772 3.888299 3.404594 2.115730 1.083435 17 H 5.893107 3.388896 2.172514 1.086627 2.128706 18 H 4.733836 2.136728 1.086184 2.176878 3.408764 19 H 2.420129 1.087323 2.139534 3.407275 3.893253 20 C 5.390469 4.979542 5.175040 4.298110 2.927654 21 O 6.233678 6.108068 6.354203 5.464210 4.093428 22 H 5.888380 5.018814 4.951982 3.886304 2.593988 23 H 5.555168 6.346089 7.004386 6.491931 5.184635 24 H 5.891017 7.553287 8.516984 8.330427 7.153421 25 H 4.729080 7.048792 8.266895 8.502297 7.602338 26 H 2.415146 4.993629 6.319491 6.868175 6.282233 16 17 18 19 20 16 H 0.000000 17 H 2.424133 0.000000 18 H 4.285493 2.495979 0.000000 19 H 4.975370 4.299306 2.477790 0.000000 20 C 2.599592 4.926501 6.231010 5.935681 0.000000 21 O 3.650439 6.042015 7.412155 7.027239 1.220988 22 H 2.005910 4.338021 5.943232 6.044526 1.108038 23 H 5.133927 7.303161 8.089008 7.036728 2.638000 24 H 7.329121 9.268354 9.558130 7.956905 4.992470 25 H 8.107000 9.555032 9.181999 7.108327 6.281683 26 H 7.048738 7.954174 7.108133 4.834191 5.963803 21 22 23 24 25 21 O 0.000000 22 H 2.003984 0.000000 23 H 2.108381 3.665538 0.000000 24 H 4.556348 6.013204 2.451698 0.000000 25 H 6.269006 7.247755 4.302893 2.494873 0.000000 26 H 6.414400 6.753081 4.981179 4.299869 2.477792 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9729121 0.4425218 0.3046059 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.8892104942 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.002253 0.000449 0.002403 Rot= 0.999998 0.000749 0.000456 0.001496 Ang= 0.20 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) = -652.845167168 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042612 -0.000173582 0.000000546 2 6 -0.000102541 -0.000025452 -0.000070033 3 6 0.000138090 0.000050905 0.000032591 4 6 -0.000469011 -0.000015475 0.000225874 5 6 0.000248168 0.000048423 0.000353540 6 6 -0.000068538 0.001216242 0.000179303 7 6 0.000790708 0.000639432 -0.001395382 8 6 -0.000310555 -0.000177473 0.000251481 9 6 -0.000083843 -0.000240743 0.000117440 10 6 0.000127851 0.000185478 -0.000148052 11 1 -0.000010010 0.000002623 -0.000003108 12 6 -0.000031735 -0.000034184 0.000001997 13 6 -0.000009320 0.000037782 0.000018871 14 6 -0.000005417 0.000003294 0.000090041 15 6 -0.000037955 -0.000037261 -0.000061024 16 1 -0.000084733 -0.000046804 0.000031179 17 1 -0.000002861 0.000018325 0.000000806 18 1 0.000002109 -0.000008199 0.000001144 19 1 -0.000008324 -0.000044269 -0.000009667 20 6 0.000634398 -0.005413438 0.003489103 21 8 0.000314153 0.001249341 -0.001819796 22 1 -0.000549399 0.002895559 -0.001598114 23 1 -0.000414075 -0.000096453 0.000273639 24 1 0.000003134 -0.000000191 0.000005577 25 1 -0.000026079 -0.000008228 0.000018106 26 1 -0.000001606 -0.000025652 0.000013940 ------------------------------------------------------------------- Cartesian Forces: Max 0.005413438 RMS 0.000904072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003262597 RMS 0.000600849 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01129 0.01367 0.01565 0.01645 0.01704 Eigenvalues --- 0.01827 0.01891 0.02016 0.02064 0.02082 Eigenvalues --- 0.02133 0.02157 0.02178 0.02208 0.02236 Eigenvalues --- 0.02408 0.02505 0.02539 0.02607 0.02644 Eigenvalues --- 0.02790 0.04547 0.12451 0.13117 0.13900 Eigenvalues --- 0.14320 0.14924 0.15233 0.15503 0.15781 Eigenvalues --- 0.15980 0.16004 0.19433 0.20596 0.21155 Eigenvalues --- 0.21485 0.22071 0.22270 0.22770 0.23854 Eigenvalues --- 0.24486 0.24682 0.28597 0.30277 0.32175 Eigenvalues --- 0.32530 0.33482 0.35005 0.35133 0.35143 Eigenvalues --- 0.35187 0.35193 0.35238 0.35282 0.35458 Eigenvalues --- 0.35966 0.36995 0.37707 0.38176 0.39187 Eigenvalues --- 0.40587 0.41836 0.43878 0.45622 0.47632 Eigenvalues --- 0.48846 0.49780 0.50196 0.50393 0.63336 Eigenvalues --- 0.865171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.68868013D-04 EMin= 1.12872878D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01348989 RMS(Int)= 0.00050211 Iteration 2 RMS(Cart)= 0.00049642 RMS(Int)= 0.00012567 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00012567 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70094 -0.00006 0.00000 -0.00032 -0.00032 2.70062 R2 2.73103 0.00056 0.00000 -0.00001 -0.00001 2.73102 R3 2.64165 -0.00036 0.00000 -0.00096 -0.00096 2.64069 R4 2.58573 -0.00029 0.00000 -0.00005 -0.00005 2.58568 R5 2.05478 0.00001 0.00000 -0.00000 -0.00000 2.05478 R6 2.68746 -0.00036 0.00000 -0.00100 -0.00100 2.68646 R7 2.05305 0.00002 0.00000 0.00000 0.00000 2.05306 R8 2.59401 0.00029 0.00000 0.00080 0.00080 2.59481 R9 2.05373 0.00001 0.00000 0.00007 0.00007 2.05380 R10 2.70472 0.00033 0.00000 -0.00008 -0.00008 2.70464 R11 2.04275 -0.00050 0.00000 -0.00077 -0.00077 2.04198 R12 2.69211 0.00160 0.00000 0.00329 0.00330 2.69541 R13 2.69151 0.00063 0.00000 0.00415 0.00415 2.69566 R14 2.80196 0.00037 0.00000 -0.00227 -0.00227 2.79968 R15 2.72879 -0.00006 0.00000 0.00088 0.00088 2.72967 R16 2.70748 0.00008 0.00000 0.00083 0.00083 2.70831 R17 2.64159 -0.00066 0.00000 -0.00126 -0.00126 2.64033 R18 2.70072 0.00001 0.00000 0.00008 0.00008 2.70080 R19 2.05678 0.00001 0.00000 0.00006 0.00006 2.05684 R20 2.58588 -0.00015 0.00000 -0.00053 -0.00054 2.58535 R21 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R22 2.68702 -0.00011 0.00000 -0.00070 -0.00070 2.68633 R23 2.05259 -0.00000 0.00000 -0.00005 -0.00005 2.05254 R24 2.59336 -0.00002 0.00000 0.00015 0.00015 2.59351 R25 2.05343 -0.00000 0.00000 0.00003 0.00003 2.05346 R26 2.04740 -0.00009 0.00000 -0.00084 -0.00084 2.04656 R27 2.30733 0.00017 0.00000 0.00111 0.00111 2.30844 R28 2.09389 -0.00004 0.00000 -0.00187 -0.00187 2.09201 A1 2.09035 0.00046 0.00000 0.00200 0.00200 2.09235 A2 2.10617 -0.00088 0.00000 -0.00223 -0.00223 2.10393 A3 2.08666 0.00041 0.00000 0.00023 0.00023 2.08690 A4 2.10952 0.00010 0.00000 -0.00011 -0.00011 2.10941 A5 2.06393 -0.00004 0.00000 -0.00013 -0.00013 2.06380 A6 2.10973 -0.00006 0.00000 0.00024 0.00024 2.10997 A7 2.08798 -0.00020 0.00000 -0.00121 -0.00121 2.08676 A8 2.10315 0.00007 0.00000 0.00052 0.00052 2.10368 A9 2.09205 0.00013 0.00000 0.00069 0.00069 2.09275 A10 2.11813 0.00026 0.00000 0.00103 0.00103 2.11916 A11 2.08202 -0.00013 0.00000 -0.00016 -0.00016 2.08187 A12 2.08302 -0.00013 0.00000 -0.00087 -0.00087 2.08214 A13 2.11180 0.00022 0.00000 0.00063 0.00063 2.11243 A14 2.10058 -0.00015 0.00000 0.00076 0.00076 2.10133 A15 2.07067 -0.00008 0.00000 -0.00137 -0.00137 2.06930 A16 2.04858 -0.00084 0.00000 -0.00232 -0.00232 2.04625 A17 2.07611 -0.00036 0.00000 0.00177 0.00177 2.07788 A18 2.15836 0.00120 0.00000 0.00056 0.00056 2.15892 A19 2.10521 -0.00082 0.00000 -0.00368 -0.00369 2.10153 A20 2.11230 0.00249 0.00000 0.00411 0.00409 2.11639 A21 2.06329 -0.00167 0.00000 -0.00097 -0.00098 2.06231 A22 2.08280 0.00062 0.00000 0.00086 0.00086 2.08366 A23 2.15866 -0.00028 0.00000 0.00296 0.00296 2.16162 A24 2.04124 -0.00033 0.00000 -0.00381 -0.00381 2.03742 A25 2.08107 -0.00003 0.00000 0.00061 0.00061 2.08167 A26 2.09239 0.00023 0.00000 0.00241 0.00241 2.09481 A27 2.10971 -0.00020 0.00000 -0.00302 -0.00302 2.10669 A28 2.13377 0.00018 0.00000 0.00032 0.00031 2.13408 A29 2.07486 -0.00008 0.00000 -0.00006 -0.00006 2.07480 A30 2.07452 -0.00010 0.00000 -0.00024 -0.00024 2.07428 A31 2.11205 -0.00001 0.00000 0.00027 0.00027 2.11232 A32 2.06309 0.00002 0.00000 -0.00057 -0.00057 2.06251 A33 2.10802 -0.00001 0.00000 0.00030 0.00031 2.10832 A34 2.08651 -0.00009 0.00000 -0.00166 -0.00166 2.08485 A35 2.10491 0.00005 0.00000 0.00082 0.00082 2.10574 A36 2.09167 0.00005 0.00000 0.00084 0.00084 2.09251 A37 2.11394 0.00006 0.00000 0.00114 0.00114 2.11508 A38 2.08401 -0.00003 0.00000 -0.00004 -0.00004 2.08397 A39 2.08516 -0.00003 0.00000 -0.00109 -0.00109 2.08406 A40 2.11969 0.00014 0.00000 0.00159 0.00159 2.12128 A41 2.09487 -0.00004 0.00000 0.00202 0.00202 2.09689 A42 2.06830 -0.00009 0.00000 -0.00364 -0.00365 2.06466 A43 2.21214 0.00198 0.00000 0.00767 0.00681 2.21894 A44 1.99619 -0.00050 0.00000 0.00211 0.00124 1.99743 A45 2.07086 -0.00107 0.00000 -0.00335 -0.00421 2.06665 D1 0.00112 0.00001 0.00000 -0.00046 -0.00046 0.00066 D2 -3.14044 0.00001 0.00000 -0.00005 -0.00005 -3.14049 D3 3.13991 0.00002 0.00000 -0.00211 -0.00212 3.13780 D4 -0.00165 0.00002 0.00000 -0.00170 -0.00171 -0.00336 D5 -0.00225 0.00003 0.00000 0.00176 0.00176 -0.00048 D6 3.12200 -0.00003 0.00000 0.00246 0.00246 3.12446 D7 -3.14107 0.00002 0.00000 0.00340 0.00340 -3.13766 D8 -0.01682 -0.00004 0.00000 0.00410 0.00411 -0.01271 D9 3.13185 -0.00001 0.00000 0.00079 0.00079 3.13264 D10 -0.00005 -0.00001 0.00000 -0.00130 -0.00130 -0.00136 D11 -0.01254 -0.00000 0.00000 -0.00086 -0.00086 -0.01340 D12 3.13874 -0.00000 0.00000 -0.00295 -0.00295 3.13579 D13 -0.00071 -0.00002 0.00000 -0.00056 -0.00056 -0.00127 D14 3.14006 0.00000 0.00000 0.00006 0.00006 3.14012 D15 3.14085 -0.00002 0.00000 -0.00098 -0.00098 3.13987 D16 -0.00156 0.00000 0.00000 -0.00036 -0.00036 -0.00192 D17 0.00157 0.00001 0.00000 0.00022 0.00022 0.00179 D18 3.13847 0.00003 0.00000 0.00057 0.00058 3.13905 D19 -3.13921 -0.00002 0.00000 -0.00040 -0.00040 -3.13961 D20 -0.00231 0.00000 0.00000 -0.00004 -0.00004 -0.00235 D21 -0.00282 0.00002 0.00000 0.00116 0.00116 -0.00165 D22 3.12048 0.00005 0.00000 0.00198 0.00199 3.12246 D23 -3.13972 0.00000 0.00000 0.00081 0.00081 -3.13891 D24 -0.01642 0.00003 0.00000 0.00163 0.00163 -0.01479 D25 0.00310 -0.00004 0.00000 -0.00212 -0.00212 0.00099 D26 -3.12025 0.00004 0.00000 -0.00287 -0.00287 -3.12312 D27 -3.12050 -0.00006 0.00000 -0.00295 -0.00295 -3.12344 D28 0.03933 0.00002 0.00000 -0.00370 -0.00369 0.03564 D29 0.04073 0.00009 0.00000 -0.00389 -0.00388 0.03685 D30 -3.02553 0.00006 0.00000 0.00481 0.00482 -3.02071 D31 -3.11937 0.00001 0.00000 -0.00316 -0.00316 -3.12253 D32 0.09756 -0.00003 0.00000 0.00553 0.00554 0.10310 D33 -0.03562 -0.00015 0.00000 0.00035 0.00034 -0.03528 D34 3.07131 -0.00006 0.00000 0.00036 0.00035 3.07166 D35 3.03271 0.00006 0.00000 -0.00789 -0.00787 3.02484 D36 -0.14355 0.00015 0.00000 -0.00788 -0.00786 -0.15141 D37 -0.41888 -0.00166 0.00000 0.00000 0.00000 -0.41888 D38 2.62469 0.00326 0.00000 0.07828 0.07828 2.70297 D39 2.79628 -0.00173 0.00000 0.00861 0.00863 2.80491 D40 -0.44333 0.00320 0.00000 0.08690 0.08691 -0.35642 D41 0.00633 0.00012 0.00000 0.00305 0.00305 0.00938 D42 3.14152 0.00008 0.00000 0.00274 0.00273 -3.13894 D43 -3.10290 0.00004 0.00000 0.00291 0.00291 -3.09999 D44 0.03229 -0.00000 0.00000 0.00260 0.00260 0.03488 D45 -3.14106 -0.00007 0.00000 -0.00115 -0.00115 3.14097 D46 -0.02721 -0.00005 0.00000 -0.00250 -0.00250 -0.02971 D47 -0.03338 0.00003 0.00000 -0.00105 -0.00106 -0.03443 D48 3.08048 0.00005 0.00000 -0.00241 -0.00241 3.07807 D49 0.01782 -0.00003 0.00000 -0.00275 -0.00275 0.01507 D50 -3.13346 -0.00003 0.00000 -0.00065 -0.00065 -3.13412 D51 -3.11731 0.00001 0.00000 -0.00245 -0.00245 -3.11976 D52 0.01460 0.00001 0.00000 -0.00036 -0.00035 0.01425 D53 -0.01060 -0.00003 0.00000 -0.00212 -0.00213 -0.01272 D54 3.13928 -0.00001 0.00000 -0.00204 -0.00204 3.13725 D55 3.12448 -0.00007 0.00000 -0.00243 -0.00243 3.12205 D56 -0.00882 -0.00006 0.00000 -0.00234 -0.00234 -0.01117 D57 -0.01160 0.00002 0.00000 -0.00007 -0.00007 -0.01168 D58 -3.13923 0.00001 0.00000 0.00017 0.00017 -3.13905 D59 3.12149 0.00001 0.00000 -0.00016 -0.00017 3.12132 D60 -0.00613 -0.00000 0.00000 0.00008 0.00008 -0.00606 D61 0.01105 0.00001 0.00000 0.00167 0.00167 0.01272 D62 -3.11755 -0.00001 0.00000 0.00157 0.00157 -3.11598 D63 3.13878 0.00002 0.00000 0.00143 0.00143 3.14021 D64 0.01018 0.00000 0.00000 0.00133 0.00133 0.01150 D65 0.01234 -0.00003 0.00000 -0.00102 -0.00102 0.01132 D66 -3.10193 -0.00005 0.00000 0.00023 0.00023 -3.10170 D67 3.14093 -0.00001 0.00000 -0.00091 -0.00091 3.14002 D68 0.02667 -0.00003 0.00000 0.00033 0.00033 0.02700 Item Value Threshold Converged? Maximum Force 0.003480 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.110438 0.001800 NO RMS Displacement 0.013423 0.001200 NO Predicted change in Energy=-2.887928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007080 0.058256 0.001098 2 6 0 -0.004633 0.124050 1.428688 3 6 0 1.167090 0.253486 2.123316 4 6 0 2.398134 0.321848 1.415614 5 6 0 2.439729 0.262878 0.044396 6 6 0 1.240493 0.127895 -0.725048 7 6 0 1.219335 0.039297 -2.148485 8 6 0 -0.019698 -0.070695 -2.846732 9 6 0 -1.252524 -0.135916 -2.096792 10 6 0 -1.207230 -0.078501 -0.701503 11 1 0 -2.139733 -0.135326 -0.143028 12 6 0 -2.501419 -0.249523 -2.782338 13 6 0 -2.555149 -0.283429 -4.148969 14 6 0 -1.350808 -0.189983 -4.898381 15 6 0 -0.132775 -0.081148 -4.275401 16 1 0 0.751408 0.024935 -4.891710 17 1 0 -1.396467 -0.192840 -5.984061 18 1 0 -3.507869 -0.367534 -4.663736 19 1 0 -3.410509 -0.300436 -2.188014 20 6 0 2.473656 -0.047581 -2.932102 21 8 0 3.582611 0.337296 -2.593978 22 1 0 2.363878 -0.535248 -3.919868 23 1 0 3.383184 0.334105 -0.477567 24 1 0 3.325908 0.427053 1.971810 25 1 0 1.162628 0.304358 3.208545 26 1 0 -0.958275 0.068121 1.948062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429107 0.000000 3 C 2.433228 1.368282 0.000000 4 C 2.802746 2.410930 1.421613 0.000000 5 C 2.455732 2.812550 2.437541 1.373115 0.000000 6 C 1.445191 2.487757 2.852077 2.441349 1.431234 7 C 2.474906 3.781725 4.277486 3.764598 2.519539 8 C 2.850777 4.279880 5.120053 4.916055 3.810338 9 C 2.447443 3.748843 4.880110 5.086633 4.286777 10 C 1.397394 2.454584 3.705026 4.200132 3.738076 11 H 2.146266 2.663873 4.027725 4.819814 4.600561 12 C 3.750197 4.909811 6.146253 6.477259 5.715586 13 C 4.881850 6.146660 7.313337 7.474352 6.544583 14 C 5.086465 6.476311 7.472664 7.360915 6.245343 15 C 4.280616 5.709216 6.537982 6.241438 5.039522 16 H 4.951363 6.366228 7.031047 6.525504 5.222279 17 H 6.149437 7.548938 8.514728 8.331812 7.160054 18 H 5.847863 7.044995 8.264683 8.503800 7.611692 19 H 4.062537 4.986052 6.312592 6.863942 6.286992 20 C 3.843035 5.018751 5.230202 4.364036 2.992838 21 O 4.438262 5.394037 5.300437 4.180915 2.876236 22 H 4.620354 5.886558 6.210836 5.403994 4.044521 23 H 3.434982 3.892972 3.417918 2.134152 1.080567 24 H 3.889540 3.388110 2.171076 1.086824 2.127719 25 H 3.422937 2.136095 1.086430 2.177472 3.412411 26 H 2.166918 1.087341 2.140619 3.407837 3.899782 6 7 8 9 10 6 C 0.000000 7 C 1.426348 0.000000 8 C 2.475695 1.426482 0.000000 9 C 2.857693 2.478600 1.444481 0.000000 10 C 2.456522 2.827693 2.451999 1.397204 0.000000 11 H 3.440053 3.916081 3.436385 2.145771 1.088433 12 C 4.286817 3.785393 2.488989 1.429203 2.456430 13 C 5.128286 4.284018 2.858249 2.435164 3.707277 14 C 4.922662 3.770960 2.448540 2.803834 4.200813 15 C 3.812423 2.523188 1.433174 2.450137 3.731916 16 H 4.196532 2.782885 2.187621 3.442845 4.626532 17 H 5.891829 4.648436 3.428300 3.890350 5.287183 18 H 6.189156 5.370145 3.944230 3.424826 4.590835 19 H 4.894442 4.642461 3.461834 2.166169 2.667098 20 C 2.534279 1.481528 2.494922 3.819681 4.304120 21 O 3.003708 2.423292 3.634140 4.883611 5.166907 22 H 3.450888 2.185836 2.654970 4.069575 4.829006 23 H 2.166770 2.749749 4.166103 4.932808 4.614357 24 H 3.422206 4.643795 5.887205 6.150812 5.286920 25 H 3.938320 5.363884 6.181015 5.845802 4.588168 26 H 3.461744 4.639451 4.887765 4.060672 2.665271 11 12 13 14 15 11 H 0.000000 12 C 2.666423 0.000000 13 C 4.030144 1.368107 0.000000 14 C 4.820661 2.409375 1.421544 0.000000 15 C 4.594270 2.805006 2.434090 1.372426 0.000000 16 H 5.561867 3.886600 3.402950 2.113184 1.082992 17 H 5.888413 3.387501 2.172167 1.086643 2.128124 18 H 4.728902 2.136943 1.086156 2.177037 3.409410 19 H 2.413317 1.087317 2.139457 3.405974 3.892147 20 C 5.391659 4.981424 5.179311 4.302681 2.932416 21 O 6.243056 6.115167 6.362028 5.470551 4.099558 22 H 5.891262 5.004671 4.930794 3.856889 2.562399 23 H 5.552917 6.346743 7.008875 6.498381 5.192104 24 H 5.887448 7.550988 8.517954 8.333783 7.158799 25 H 4.725670 7.044339 8.264404 8.501999 7.605007 26 H 2.410372 4.985868 6.312478 6.862542 6.279746 16 17 18 19 20 16 H 0.000000 17 H 2.419509 0.000000 18 H 4.283391 2.496355 0.000000 19 H 4.973670 4.298595 2.478544 0.000000 20 C 2.609878 4.930863 6.235348 5.936414 0.000000 21 O 3.659626 6.046895 7.419946 7.033864 1.221573 22 H 1.964267 4.303293 5.921054 6.033076 1.107046 23 H 5.148446 7.310555 8.093387 7.034383 2.645311 24 H 7.341503 9.272593 9.558365 7.950641 4.999997 25 H 8.115499 9.555113 9.178115 7.099452 6.288896 26 H 7.050345 7.948502 7.099725 4.822490 5.967205 21 22 23 24 25 21 O 0.000000 22 H 2.001157 0.000000 23 H 2.125789 3.693805 0.000000 24 H 4.573879 6.046767 2.451809 0.000000 25 H 6.287025 7.277515 4.303391 2.494864 0.000000 26 H 6.428237 6.770034 4.980229 4.299257 2.478478 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9697038 0.4425414 0.3042531 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5344841865 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.002038 0.001868 0.000750 Rot= 0.999999 0.000858 0.000188 0.001169 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845453439 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004379 -0.000007459 -0.000010046 2 6 0.000008963 0.000000102 0.000004687 3 6 -0.000017716 -0.000007978 0.000002254 4 6 0.000042654 0.000009162 -0.000033462 5 6 -0.000015849 0.000030661 -0.000012996 6 6 0.000037497 0.001064097 -0.000093930 7 6 0.000043095 -0.002155690 0.000368833 8 6 0.000004255 0.000033909 0.000019265 9 6 0.000029643 -0.000010442 0.000012146 10 6 -0.000010948 0.000010993 0.000014665 11 1 0.000004872 -0.000003255 -0.000002963 12 6 -0.000012775 -0.000003339 -0.000020467 13 6 -0.000008438 0.000004150 0.000020340 14 6 0.000021855 -0.000009012 -0.000001214 15 6 -0.000030086 -0.000010685 -0.000007384 16 1 0.000023563 -0.000024889 -0.000000165 17 1 -0.000003293 0.000007675 0.000001003 18 1 -0.000000382 -0.000003687 -0.000002325 19 1 0.000001159 -0.000003899 -0.000002166 20 6 -0.000282273 0.002194390 -0.000899701 21 8 0.000141167 -0.001174916 0.000693643 22 1 -0.000013734 0.000084906 -0.000019467 23 1 0.000044792 -0.000030672 -0.000027007 24 1 0.000000090 0.000003661 -0.000001099 25 1 -0.000002070 -0.000001484 -0.000003234 26 1 -0.000001662 0.000003702 0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194390 RMS 0.000416597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001440938 RMS 0.000167232 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.86D-04 DEPred=-2.89D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.6864D+00 3.5984D-01 Trust test= 9.91D-01 RLast= 1.20D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01137 0.01369 0.01556 0.01642 0.01703 Eigenvalues --- 0.01827 0.01891 0.02016 0.02063 0.02081 Eigenvalues --- 0.02131 0.02156 0.02178 0.02208 0.02236 Eigenvalues --- 0.02408 0.02504 0.02538 0.02607 0.02642 Eigenvalues --- 0.02788 0.04467 0.12452 0.13117 0.13903 Eigenvalues --- 0.14319 0.14923 0.15233 0.15503 0.15780 Eigenvalues --- 0.15981 0.16004 0.19432 0.20591 0.21154 Eigenvalues --- 0.21485 0.22109 0.22275 0.22770 0.23869 Eigenvalues --- 0.24494 0.24684 0.28602 0.30296 0.32187 Eigenvalues --- 0.32560 0.33494 0.35006 0.35134 0.35143 Eigenvalues --- 0.35188 0.35194 0.35242 0.35282 0.35477 Eigenvalues --- 0.35966 0.37039 0.37716 0.38176 0.39186 Eigenvalues --- 0.40588 0.41837 0.43880 0.45640 0.47650 Eigenvalues --- 0.48849 0.49781 0.50205 0.50400 0.64047 Eigenvalues --- 0.865211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.54141129D-06 EMin= 1.13738522D-02 Quartic linear search produced a step of 0.01446. Iteration 1 RMS(Cart)= 0.00170975 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70062 0.00000 -0.00000 0.00002 0.00002 2.70064 R2 2.73102 -0.00005 -0.00000 -0.00005 -0.00005 2.73096 R3 2.64069 0.00002 -0.00001 0.00001 -0.00001 2.64069 R4 2.58568 0.00002 -0.00000 -0.00002 -0.00002 2.58566 R5 2.05478 0.00000 -0.00000 0.00001 0.00001 2.05478 R6 2.68646 0.00004 -0.00001 0.00008 0.00006 2.68652 R7 2.05306 -0.00000 0.00000 -0.00001 -0.00001 2.05305 R8 2.59481 -0.00003 0.00001 -0.00007 -0.00006 2.59475 R9 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R10 2.70464 -0.00002 -0.00000 0.00008 0.00007 2.70472 R11 2.04198 0.00005 -0.00001 0.00005 0.00004 2.04201 R12 2.69541 -0.00014 0.00005 -0.00004 0.00000 2.69541 R13 2.69566 -0.00005 0.00006 -0.00014 -0.00008 2.69558 R14 2.79968 -0.00008 -0.00003 -0.00006 -0.00010 2.79958 R15 2.72967 0.00001 0.00001 -0.00001 0.00000 2.72968 R16 2.70831 -0.00001 0.00001 0.00002 0.00003 2.70833 R17 2.64033 0.00005 -0.00002 0.00003 0.00002 2.64035 R18 2.70080 0.00002 0.00000 0.00006 0.00007 2.70087 R19 2.05684 -0.00001 0.00000 -0.00002 -0.00002 2.05682 R20 2.58535 -0.00001 -0.00001 -0.00004 -0.00004 2.58530 R21 2.05473 -0.00000 -0.00000 -0.00000 -0.00000 2.05473 R22 2.68633 0.00002 -0.00001 0.00005 0.00004 2.68637 R23 2.05254 0.00000 -0.00000 0.00001 0.00000 2.05254 R24 2.59351 -0.00001 0.00000 -0.00005 -0.00005 2.59346 R25 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 R26 2.04656 0.00002 -0.00001 0.00005 0.00003 2.04659 R27 2.30844 -0.00005 0.00002 -0.00003 -0.00001 2.30843 R28 2.09201 -0.00002 -0.00003 -0.00012 -0.00015 2.09187 A1 2.09235 -0.00004 0.00003 -0.00003 -0.00000 2.09234 A2 2.10393 0.00007 -0.00003 0.00007 0.00004 2.10397 A3 2.08690 -0.00003 0.00000 -0.00004 -0.00004 2.08686 A4 2.10941 -0.00001 -0.00000 0.00000 0.00000 2.10941 A5 2.06380 0.00000 -0.00000 -0.00000 -0.00000 2.06380 A6 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A7 2.08676 0.00002 -0.00002 0.00003 0.00001 2.08678 A8 2.10368 -0.00001 0.00001 -0.00004 -0.00003 2.10364 A9 2.09275 -0.00001 0.00001 0.00001 0.00002 2.09277 A10 2.11916 -0.00002 0.00001 -0.00005 -0.00003 2.11913 A11 2.08187 0.00001 -0.00000 0.00001 0.00001 2.08188 A12 2.08214 0.00001 -0.00001 0.00003 0.00002 2.08217 A13 2.11243 -0.00002 0.00001 0.00001 0.00002 2.11244 A14 2.10133 0.00002 0.00001 -0.00013 -0.00012 2.10122 A15 2.06930 0.00001 -0.00002 0.00013 0.00011 2.06941 A16 2.04625 0.00007 -0.00003 0.00004 0.00000 2.04626 A17 2.07788 0.00002 0.00003 0.00003 0.00005 2.07794 A18 2.15892 -0.00010 0.00001 -0.00006 -0.00005 2.15887 A19 2.10153 0.00007 -0.00005 0.00011 0.00006 2.10159 A20 2.11639 -0.00026 0.00006 -0.00074 -0.00068 2.11571 A21 2.06231 0.00022 -0.00001 0.00064 0.00062 2.06293 A22 2.08366 -0.00006 0.00001 -0.00009 -0.00007 2.08358 A23 2.16162 0.00004 0.00004 0.00005 0.00009 2.16171 A24 2.03742 0.00002 -0.00006 0.00006 0.00000 2.03743 A25 2.08167 0.00001 0.00001 0.00007 0.00008 2.08175 A26 2.09481 -0.00002 0.00003 -0.00006 -0.00003 2.09478 A27 2.10669 0.00001 -0.00004 -0.00001 -0.00005 2.10664 A28 2.13408 -0.00002 0.00000 -0.00003 -0.00002 2.13406 A29 2.07480 0.00001 -0.00000 0.00004 0.00004 2.07484 A30 2.07428 0.00001 -0.00000 -0.00001 -0.00001 2.07427 A31 2.11232 -0.00000 0.00000 0.00002 0.00003 2.11234 A32 2.06251 0.00000 -0.00001 -0.00000 -0.00001 2.06251 A33 2.10832 -0.00000 0.00000 -0.00002 -0.00002 2.10831 A34 2.08485 0.00001 -0.00002 0.00002 0.00000 2.08485 A35 2.10574 -0.00000 0.00001 0.00001 0.00002 2.10576 A36 2.09251 -0.00001 0.00001 -0.00003 -0.00002 2.09249 A37 2.11508 -0.00000 0.00002 -0.00003 -0.00001 2.11507 A38 2.08397 -0.00000 -0.00000 -0.00002 -0.00002 2.08395 A39 2.08406 0.00000 -0.00002 0.00005 0.00003 2.08409 A40 2.12128 -0.00001 0.00002 0.00001 0.00003 2.12131 A41 2.09689 -0.00001 0.00003 -0.00009 -0.00006 2.09683 A42 2.06466 0.00002 -0.00005 0.00010 0.00004 2.06470 A43 2.21894 -0.00029 0.00010 -0.00121 -0.00113 2.21781 A44 1.99743 0.00014 0.00002 0.00088 0.00089 1.99832 A45 2.06665 0.00014 -0.00006 0.00035 0.00028 2.06693 D1 0.00066 0.00001 -0.00001 -0.00023 -0.00024 0.00042 D2 -3.14049 -0.00000 -0.00000 -0.00022 -0.00022 -3.14071 D3 3.13780 0.00004 -0.00003 -0.00019 -0.00022 3.13758 D4 -0.00336 0.00002 -0.00002 -0.00018 -0.00020 -0.00356 D5 -0.00048 -0.00002 0.00003 0.00042 0.00044 -0.00004 D6 3.12446 -0.00003 0.00004 0.00072 0.00076 3.12522 D7 -3.13766 -0.00004 0.00005 0.00038 0.00043 -3.13724 D8 -0.01271 -0.00006 0.00006 0.00068 0.00074 -0.01197 D9 3.13264 -0.00007 0.00001 0.00051 0.00052 3.13316 D10 -0.00136 -0.00002 -0.00002 0.00007 0.00005 -0.00131 D11 -0.01340 -0.00004 -0.00001 0.00055 0.00054 -0.01285 D12 3.13579 0.00001 -0.00004 0.00011 0.00007 3.13586 D13 -0.00127 0.00000 -0.00001 -0.00011 -0.00012 -0.00139 D14 3.14012 -0.00000 0.00000 0.00002 0.00002 3.14014 D15 3.13987 0.00002 -0.00001 -0.00012 -0.00014 3.13973 D16 -0.00192 0.00001 -0.00001 0.00001 0.00000 -0.00192 D17 0.00179 -0.00001 0.00000 0.00026 0.00026 0.00205 D18 3.13905 -0.00000 0.00001 0.00037 0.00038 3.13943 D19 -3.13961 -0.00000 -0.00001 0.00013 0.00012 -3.13949 D20 -0.00235 0.00001 -0.00000 0.00024 0.00024 -0.00211 D21 -0.00165 0.00000 0.00002 -0.00006 -0.00004 -0.00169 D22 3.12246 0.00003 0.00003 0.00062 0.00065 3.12311 D23 -3.13891 -0.00001 0.00001 -0.00017 -0.00016 -3.13907 D24 -0.01479 0.00002 0.00002 0.00050 0.00053 -0.01426 D25 0.00099 0.00001 -0.00003 -0.00028 -0.00031 0.00068 D26 -3.12312 0.00002 -0.00004 -0.00060 -0.00064 -3.12376 D27 -3.12344 -0.00001 -0.00004 -0.00094 -0.00098 -3.12442 D28 0.03564 -0.00000 -0.00005 -0.00126 -0.00131 0.03433 D29 0.03685 0.00016 -0.00006 -0.00170 -0.00176 0.03509 D30 -3.02071 -0.00024 0.00007 -0.00184 -0.00177 -3.02248 D31 -3.12253 0.00014 -0.00005 -0.00138 -0.00142 -3.12396 D32 0.10310 -0.00025 0.00008 -0.00151 -0.00143 0.10167 D33 -0.03528 -0.00016 0.00000 0.00152 0.00152 -0.03375 D34 3.07166 -0.00012 0.00001 0.00219 0.00220 3.07386 D35 3.02484 0.00020 -0.00011 0.00158 0.00147 3.02631 D36 -0.15141 0.00024 -0.00011 0.00226 0.00214 -0.14926 D37 -0.41888 0.00144 0.00000 0.00000 0.00000 -0.41888 D38 2.70297 0.00027 0.00113 0.00134 0.00248 2.70544 D39 2.80491 0.00106 0.00012 -0.00011 0.00002 2.80493 D40 -0.35642 -0.00011 0.00126 0.00124 0.00249 -0.35393 D41 0.00938 0.00006 0.00004 -0.00030 -0.00025 0.00913 D42 -3.13894 0.00004 0.00004 -0.00015 -0.00012 -3.13905 D43 -3.09999 0.00002 0.00004 -0.00092 -0.00088 -3.10087 D44 0.03488 0.00000 0.00004 -0.00078 -0.00074 0.03414 D45 3.14097 -0.00004 -0.00002 -0.00002 -0.00004 3.14093 D46 -0.02971 -0.00002 -0.00004 0.00071 0.00067 -0.02904 D47 -0.03443 0.00000 -0.00002 0.00063 0.00062 -0.03381 D48 3.07807 0.00002 -0.00003 0.00136 0.00133 3.07940 D49 0.01507 0.00004 -0.00004 -0.00075 -0.00078 0.01428 D50 -3.13412 -0.00001 -0.00001 -0.00030 -0.00031 -3.13443 D51 -3.11976 0.00006 -0.00004 -0.00089 -0.00092 -3.12068 D52 0.01425 0.00001 -0.00001 -0.00045 -0.00045 0.01379 D53 -0.01272 -0.00001 -0.00003 0.00037 0.00034 -0.01238 D54 3.13725 0.00000 -0.00003 0.00012 0.00009 3.13734 D55 3.12205 -0.00003 -0.00004 0.00052 0.00048 3.12253 D56 -0.01117 -0.00002 -0.00003 0.00027 0.00023 -0.01093 D57 -0.01168 0.00000 -0.00000 0.00022 0.00022 -0.01146 D58 -3.13905 0.00000 0.00000 -0.00017 -0.00017 -3.13922 D59 3.12132 -0.00000 -0.00000 0.00048 0.00048 3.12180 D60 -0.00606 -0.00001 0.00000 0.00009 0.00009 -0.00596 D61 0.01272 0.00000 0.00002 -0.00039 -0.00036 0.01236 D62 -3.11598 -0.00000 0.00002 -0.00044 -0.00042 -3.11640 D63 3.14021 0.00000 0.00002 0.00000 0.00002 3.14023 D64 0.01150 -0.00000 0.00002 -0.00005 -0.00004 0.01147 D65 0.01132 -0.00000 -0.00001 -0.00006 -0.00008 0.01124 D66 -3.10170 -0.00002 0.00000 -0.00078 -0.00077 -3.10247 D67 3.14002 0.00000 -0.00001 -0.00001 -0.00002 3.14000 D68 0.02700 -0.00002 0.00000 -0.00072 -0.00071 0.02629 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.010113 0.001800 NO RMS Displacement 0.001710 0.001200 NO Predicted change in Energy=-8.307841D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007158 0.058847 0.001015 2 6 0 -0.004590 0.124607 1.428614 3 6 0 1.167265 0.253018 2.123192 4 6 0 2.398389 0.320194 1.415447 5 6 0 2.439838 0.261384 0.044250 6 6 0 1.240397 0.127725 -0.725180 7 6 0 1.219101 0.040119 -2.148678 8 6 0 -0.019873 -0.070314 -2.846879 9 6 0 -1.252668 -0.135086 -2.096845 10 6 0 -1.207403 -0.077125 -0.701570 11 1 0 -2.139949 -0.133324 -0.143123 12 6 0 -2.501613 -0.248991 -2.782326 13 6 0 -2.555373 -0.284003 -4.148904 14 6 0 -1.350983 -0.191697 -4.898419 15 6 0 -0.132961 -0.082454 -4.275547 16 1 0 0.751377 0.021989 -4.891946 17 1 0 -1.396649 -0.195830 -5.984093 18 1 0 -3.508098 -0.368481 -4.663606 19 1 0 -3.410693 -0.299465 -2.187954 20 6 0 2.473868 -0.045206 -2.931655 21 8 0 3.581808 0.340756 -2.591469 22 1 0 2.365485 -0.529896 -3.920952 23 1 0 3.383472 0.331108 -0.477632 24 1 0 3.326304 0.424230 1.971627 25 1 0 1.162856 0.303844 3.208420 26 1 0 -0.958260 0.069469 1.948030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429115 0.000000 3 C 2.433229 1.368273 0.000000 4 C 2.802780 2.410961 1.421648 0.000000 5 C 2.455744 2.812543 2.437521 1.373083 0.000000 6 C 1.445163 2.487736 2.852064 2.441367 1.431274 7 C 2.474923 3.781743 4.277486 3.764592 2.519542 8 C 2.850850 4.279961 5.120102 4.916087 3.810358 9 C 2.447432 3.748867 4.880104 5.086619 4.286733 10 C 1.397391 2.454616 3.705040 4.200162 3.738074 11 H 2.146276 2.663952 4.027791 4.819888 4.600581 12 C 3.750207 4.909859 6.146281 6.477290 5.715588 13 C 4.881882 6.146720 7.313385 7.474410 6.544625 14 C 5.086560 6.476432 7.472775 7.361028 6.245445 15 C 4.280745 5.709362 6.538118 6.241576 5.039660 16 H 4.951546 6.366436 7.031252 6.525702 5.222475 17 H 6.149558 7.549089 8.514880 8.331974 7.160209 18 H 5.847895 7.045059 8.264738 8.503866 7.611739 19 H 4.062515 4.986075 6.312600 6.863958 6.286971 20 C 3.842768 5.018320 5.229496 4.363085 2.991850 21 O 4.436341 5.391664 5.297711 4.178071 2.873571 22 H 4.621458 5.887570 6.211309 5.403784 4.044067 23 H 3.435054 3.892991 3.417888 2.134070 1.080587 24 H 3.889573 3.388140 2.171114 1.086824 2.127703 25 H 3.422923 2.136063 1.086427 2.177513 3.412398 26 H 2.166928 1.087345 2.140613 3.407873 3.899779 6 7 8 9 10 6 C 0.000000 7 C 1.426351 0.000000 8 C 2.475703 1.426442 0.000000 9 C 2.857606 2.478513 1.444483 0.000000 10 C 2.456470 2.827682 2.452065 1.397212 0.000000 11 H 3.440011 3.916063 3.436421 2.145763 1.088423 12 C 4.286771 3.785340 2.489000 1.429237 2.456433 13 C 5.128282 4.283994 2.858267 2.435192 3.707281 14 C 4.922724 3.770961 2.448552 2.803870 4.200867 15 C 3.812532 2.523226 1.433189 2.450155 3.731992 16 H 4.196697 2.782915 2.187612 3.442885 4.626650 17 H 5.891932 4.648465 3.428320 3.890388 5.287245 18 H 6.189154 5.370123 3.944251 3.424864 4.590840 19 H 4.894368 4.642397 3.461842 2.166193 2.667070 20 C 2.533750 1.481477 2.495308 3.819955 4.304190 21 O 3.001769 2.422567 3.634050 4.882954 5.165547 22 H 3.451267 2.186336 2.656083 4.071151 4.830625 23 H 2.166890 2.749831 4.166201 4.932848 4.614426 24 H 3.422234 4.643787 5.887229 6.150796 5.286949 25 H 3.938304 5.363881 6.181059 5.845790 4.588168 26 H 3.461725 4.639481 4.887869 4.060731 2.665322 11 12 13 14 15 11 H 0.000000 12 C 2.666378 0.000000 13 C 4.030082 1.368083 0.000000 14 C 4.820655 2.409374 1.421565 0.000000 15 C 4.594292 2.804988 2.434078 1.372400 0.000000 16 H 5.561943 3.886627 3.402989 2.113202 1.083010 17 H 5.888407 3.387490 2.172173 1.086642 2.128119 18 H 4.728837 2.136938 1.086159 2.177047 3.409391 19 H 2.413241 1.087314 2.139424 3.405971 3.892129 20 C 5.391751 4.981890 5.179959 4.303383 2.933085 21 O 6.241606 6.114919 6.362461 5.471559 4.100577 22 H 5.893063 5.006397 4.932267 3.857714 2.562845 23 H 5.552996 6.346838 7.009028 6.498596 5.192350 24 H 5.887525 7.551020 8.518017 8.333901 7.158940 25 H 4.725725 7.044359 8.264442 8.502105 7.605139 26 H 2.410484 4.985942 6.312552 6.862675 6.279897 16 17 18 19 20 16 H 0.000000 17 H 2.419554 0.000000 18 H 4.283425 2.496340 0.000000 19 H 4.973704 4.298579 2.478528 0.000000 20 C 2.610408 4.931629 6.236030 5.936817 0.000000 21 O 3.661304 6.048376 7.420481 7.033333 1.221567 22 H 1.962843 4.303696 5.922547 6.034949 1.106968 23 H 5.148752 7.310836 8.093549 7.034451 2.644092 24 H 7.341708 9.272768 9.558439 7.950659 4.998919 25 H 8.115707 9.555262 9.178160 7.099450 6.288173 26 H 7.050559 7.948657 7.099803 4.822542 5.966907 21 22 23 24 25 21 O 0.000000 22 H 2.001250 0.000000 23 H 2.123143 3.692435 0.000000 24 H 4.571006 6.046157 2.451695 0.000000 25 H 6.284219 7.278007 4.303354 2.494926 0.000000 26 H 6.425952 6.771370 4.980253 4.299290 2.478436 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9700767 0.4425078 0.3042692 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5626382179 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000241 -0.000085 0.000210 Rot= 1.000000 -0.000060 0.000013 -0.000112 Ang= -0.01 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) = -652.845454238 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001070 0.000003419 0.000000518 2 6 -0.000001427 0.000000467 -0.000001042 3 6 0.000001420 0.000001319 0.000000053 4 6 -0.000004558 -0.000000409 0.000002593 5 6 0.000001785 -0.000007534 0.000002709 6 6 0.000042729 0.001123059 -0.000074064 7 6 0.000070687 -0.002321068 0.000390931 8 6 0.000003797 -0.000004433 -0.000001920 9 6 -0.000003409 0.000004271 0.000004314 10 6 0.000000582 -0.000002445 -0.000004679 11 1 -0.000000302 -0.000000733 0.000001038 12 6 0.000000657 -0.000000119 0.000000003 13 6 0.000000716 -0.000001581 0.000001347 14 6 0.000002734 0.000002528 -0.000000436 15 6 0.000000532 -0.000003497 -0.000000979 16 1 -0.000003216 -0.000002409 -0.000000912 17 1 -0.000000059 -0.000001138 -0.000000198 18 1 0.000000170 0.000000215 -0.000000139 19 1 0.000000056 -0.000000132 0.000000526 20 6 -0.000378100 0.002486107 -0.000870915 21 8 0.000270371 -0.001278183 0.000545209 22 1 0.000000928 -0.000002293 -0.000000833 23 1 -0.000005449 0.000005658 0.000006342 24 1 -0.000000170 0.000000505 -0.000000138 25 1 0.000000011 -0.000000550 0.000000504 26 1 0.000000583 -0.000001022 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486107 RMS 0.000451499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497809 RMS 0.000166509 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 57 out of 61 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= -7.99D-07 DEPred=-8.31D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 7.36D-03 DXMaxT set to 1.00D+00 ITU= 0 1 0 Eigenvalues --- 0.01123 0.01370 0.01503 0.01642 0.01704 Eigenvalues --- 0.01825 0.01889 0.02016 0.02062 0.02084 Eigenvalues --- 0.02121 0.02156 0.02177 0.02208 0.02237 Eigenvalues --- 0.02407 0.02500 0.02537 0.02607 0.02644 Eigenvalues --- 0.02786 0.04511 0.12452 0.13132 0.13922 Eigenvalues --- 0.14319 0.14938 0.15234 0.15504 0.15781 Eigenvalues --- 0.15982 0.16004 0.19425 0.20613 0.21159 Eigenvalues --- 0.21486 0.22177 0.22285 0.22837 0.23929 Eigenvalues --- 0.24548 0.24693 0.28611 0.30329 0.32249 Eigenvalues --- 0.32724 0.33541 0.35007 0.35137 0.35144 Eigenvalues --- 0.35189 0.35198 0.35256 0.35283 0.35555 Eigenvalues --- 0.35978 0.37228 0.37748 0.38203 0.39190 Eigenvalues --- 0.40592 0.41837 0.43881 0.45690 0.47711 Eigenvalues --- 0.48860 0.49780 0.50221 0.50411 0.66703 Eigenvalues --- 0.864821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.49162118D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03465 -0.03465 Iteration 1 RMS(Cart)= 0.00012906 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70064 -0.00000 0.00000 -0.00001 -0.00000 2.70063 R2 2.73096 0.00001 -0.00000 0.00002 0.00001 2.73098 R3 2.64069 0.00001 -0.00000 -0.00000 -0.00000 2.64068 R4 2.58566 -0.00000 -0.00000 0.00000 0.00000 2.58566 R5 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R6 2.68652 -0.00000 0.00000 -0.00001 -0.00001 2.68651 R7 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R8 2.59475 0.00000 -0.00000 0.00001 0.00001 2.59476 R9 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R10 2.70472 0.00000 0.00000 -0.00000 -0.00000 2.70471 R11 2.04201 -0.00001 0.00000 -0.00001 -0.00001 2.04200 R12 2.69541 0.00000 0.00000 -0.00000 -0.00000 2.69541 R13 2.69558 -0.00001 -0.00000 0.00001 0.00001 2.69559 R14 2.79958 0.00001 -0.00000 0.00003 0.00003 2.79961 R15 2.72968 -0.00000 0.00000 0.00001 0.00001 2.72969 R16 2.70833 0.00000 0.00000 0.00000 0.00000 2.70834 R17 2.64035 0.00000 0.00000 -0.00001 -0.00001 2.64033 R18 2.70087 -0.00000 0.00000 -0.00001 -0.00000 2.70086 R19 2.05682 0.00000 -0.00000 0.00000 0.00000 2.05682 R20 2.58530 0.00000 -0.00000 -0.00000 -0.00000 2.58530 R21 2.05473 0.00000 -0.00000 0.00000 0.00000 2.05473 R22 2.68637 0.00000 0.00000 -0.00000 -0.00000 2.68637 R23 2.05254 -0.00000 0.00000 -0.00000 -0.00000 2.05254 R24 2.59346 -0.00000 -0.00000 -0.00000 -0.00000 2.59346 R25 2.05346 0.00000 -0.00000 0.00000 0.00000 2.05346 R26 2.04659 -0.00000 0.00000 -0.00001 -0.00000 2.04659 R27 2.30843 -0.00001 -0.00000 -0.00001 -0.00001 2.30841 R28 2.09187 0.00000 -0.00001 0.00000 -0.00000 2.09187 A1 2.09234 0.00000 -0.00000 0.00001 0.00001 2.09236 A2 2.10397 -0.00001 0.00000 -0.00002 -0.00002 2.10395 A3 2.08686 0.00000 -0.00000 0.00001 0.00001 2.08687 A4 2.10941 0.00000 0.00000 0.00000 0.00000 2.10942 A5 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 A6 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10997 A7 2.08678 -0.00000 0.00000 -0.00001 -0.00001 2.08677 A8 2.10364 0.00000 -0.00000 0.00000 0.00000 2.10364 A9 2.09277 0.00000 0.00000 0.00001 0.00001 2.09278 A10 2.11913 0.00000 -0.00000 0.00001 0.00001 2.11914 A11 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A12 2.08217 -0.00000 0.00000 -0.00001 -0.00001 2.08215 A13 2.11244 -0.00000 0.00000 0.00001 0.00001 2.11245 A14 2.10122 -0.00000 -0.00000 -0.00002 -0.00002 2.10120 A15 2.06941 0.00000 0.00000 0.00001 0.00001 2.06942 A16 2.04626 -0.00000 0.00000 -0.00002 -0.00002 2.04624 A17 2.07794 -0.00003 0.00000 -0.00002 -0.00002 2.07792 A18 2.15887 0.00003 -0.00000 0.00004 0.00004 2.15890 A19 2.10159 0.00003 0.00000 0.00001 0.00001 2.10159 A20 2.11571 0.00003 -0.00002 0.00004 0.00001 2.11572 A21 2.06293 -0.00003 0.00002 -0.00005 -0.00002 2.06291 A22 2.08358 -0.00002 -0.00000 0.00001 0.00000 2.08359 A23 2.16171 0.00001 0.00000 0.00001 0.00002 2.16172 A24 2.03743 0.00000 0.00000 -0.00002 -0.00002 2.03741 A25 2.08175 -0.00000 0.00000 -0.00001 -0.00000 2.08175 A26 2.09478 -0.00000 -0.00000 0.00002 0.00001 2.09479 A27 2.10664 0.00000 -0.00000 -0.00001 -0.00001 2.10663 A28 2.13406 0.00001 -0.00000 0.00000 0.00000 2.13406 A29 2.07484 -0.00000 0.00000 -0.00001 -0.00000 2.07483 A30 2.07427 -0.00000 -0.00000 0.00000 0.00000 2.07427 A31 2.11234 -0.00000 0.00000 -0.00000 -0.00000 2.11234 A32 2.06251 0.00000 -0.00000 -0.00000 -0.00000 2.06250 A33 2.10831 0.00000 -0.00000 0.00001 0.00001 2.10831 A34 2.08485 0.00000 0.00000 -0.00001 -0.00001 2.08485 A35 2.10576 -0.00000 0.00000 0.00000 0.00000 2.10576 A36 2.09249 -0.00000 -0.00000 0.00001 0.00001 2.09249 A37 2.11507 -0.00000 -0.00000 0.00001 0.00001 2.11508 A38 2.08395 -0.00000 -0.00000 0.00000 0.00000 2.08395 A39 2.08409 0.00000 0.00000 -0.00001 -0.00001 2.08409 A40 2.12131 -0.00000 0.00000 0.00001 0.00001 2.12132 A41 2.09683 0.00000 -0.00000 0.00003 0.00003 2.09686 A42 2.06470 -0.00000 0.00000 -0.00004 -0.00003 2.06466 A43 2.21781 0.00003 -0.00004 0.00013 0.00009 2.21791 A44 1.99832 -0.00002 0.00003 -0.00008 -0.00005 1.99827 A45 2.06693 -0.00002 0.00001 -0.00005 -0.00004 2.06688 D1 0.00042 0.00001 -0.00001 0.00001 0.00001 0.00043 D2 -3.14071 -0.00000 -0.00001 0.00003 0.00002 -3.14069 D3 3.13758 0.00004 -0.00001 0.00000 -0.00001 3.13757 D4 -0.00356 0.00002 -0.00001 0.00002 0.00001 -0.00355 D5 -0.00004 -0.00002 0.00002 -0.00006 -0.00005 -0.00009 D6 3.12522 -0.00004 0.00003 -0.00003 -0.00001 3.12522 D7 -3.13724 -0.00004 0.00001 -0.00005 -0.00004 -3.13727 D8 -0.01197 -0.00006 0.00003 -0.00002 0.00001 -0.01197 D9 3.13316 -0.00007 0.00002 0.00005 0.00007 3.13323 D10 -0.00131 -0.00001 0.00000 0.00004 0.00004 -0.00126 D11 -0.01285 -0.00005 0.00002 0.00003 0.00005 -0.01280 D12 3.13586 0.00001 0.00000 0.00003 0.00003 3.13589 D13 -0.00139 0.00000 -0.00000 0.00004 0.00003 -0.00136 D14 3.14014 -0.00000 0.00000 0.00002 0.00002 3.14016 D15 3.13973 0.00001 -0.00000 0.00002 0.00002 3.13975 D16 -0.00192 0.00001 0.00000 0.00000 0.00000 -0.00191 D17 0.00205 -0.00001 0.00001 -0.00004 -0.00003 0.00202 D18 3.13943 -0.00000 0.00001 -0.00006 -0.00005 3.13938 D19 -3.13949 -0.00000 0.00000 -0.00002 -0.00002 -3.13950 D20 -0.00211 0.00000 0.00001 -0.00004 -0.00003 -0.00214 D21 -0.00169 0.00000 -0.00000 -0.00001 -0.00001 -0.00170 D22 3.12311 0.00001 0.00002 -0.00012 -0.00010 3.12301 D23 -3.13907 -0.00000 -0.00001 0.00001 0.00000 -3.13906 D24 -0.01426 0.00001 0.00002 -0.00010 -0.00008 -0.01435 D25 0.00068 0.00001 -0.00001 0.00006 0.00005 0.00073 D26 -3.12376 0.00003 -0.00002 0.00003 0.00001 -3.12375 D27 -3.12442 0.00000 -0.00003 0.00017 0.00013 -3.12429 D28 0.03433 0.00002 -0.00005 0.00014 0.00009 0.03442 D29 0.03509 0.00017 -0.00006 -0.00008 -0.00014 0.03495 D30 -3.02248 -0.00022 -0.00006 -0.00003 -0.00009 -3.02257 D31 -3.12396 0.00015 -0.00005 -0.00004 -0.00009 -3.12405 D32 0.10167 -0.00024 -0.00005 0.00001 -0.00004 0.10162 D33 -0.03375 -0.00017 0.00005 0.00015 0.00021 -0.03354 D34 3.07386 -0.00015 0.00008 0.00012 0.00020 3.07406 D35 3.02631 0.00021 0.00005 0.00011 0.00016 3.02648 D36 -0.14926 0.00024 0.00007 0.00008 0.00016 -0.14911 D37 -0.41888 0.00150 0.00000 0.00000 0.00000 -0.41888 D38 2.70544 0.00019 0.00009 -0.00013 -0.00005 2.70540 D39 2.80493 0.00111 0.00000 0.00005 0.00005 2.80498 D40 -0.35393 -0.00020 0.00009 -0.00009 -0.00000 -0.35393 D41 0.00913 0.00006 -0.00001 -0.00014 -0.00015 0.00898 D42 -3.13905 0.00004 -0.00000 -0.00008 -0.00009 -3.13914 D43 -3.10087 0.00004 -0.00003 -0.00011 -0.00014 -3.10101 D44 0.03414 0.00001 -0.00003 -0.00005 -0.00008 0.03406 D45 3.14093 -0.00003 -0.00000 0.00008 0.00007 3.14101 D46 -0.02904 -0.00002 0.00002 0.00008 0.00010 -0.02894 D47 -0.03381 -0.00001 0.00002 0.00005 0.00007 -0.03375 D48 3.07940 0.00000 0.00005 0.00005 0.00009 3.07949 D49 0.01428 0.00005 -0.00003 0.00004 0.00002 0.01430 D50 -3.13443 -0.00001 -0.00001 0.00005 0.00004 -3.13439 D51 -3.12068 0.00007 -0.00003 -0.00001 -0.00004 -3.12072 D52 0.01379 0.00001 -0.00002 -0.00001 -0.00002 0.01377 D53 -0.01238 -0.00001 0.00001 0.00003 0.00004 -0.01234 D54 3.13734 0.00000 0.00000 0.00003 0.00003 3.13737 D55 3.12253 -0.00003 0.00002 0.00008 0.00010 3.12264 D56 -0.01093 -0.00002 0.00001 0.00008 0.00009 -0.01084 D57 -0.01146 -0.00000 0.00001 0.00001 0.00002 -0.01144 D58 -3.13922 0.00000 -0.00001 0.00001 0.00001 -3.13921 D59 3.12180 -0.00001 0.00002 0.00001 0.00003 3.12183 D60 -0.00596 -0.00001 0.00000 0.00001 0.00002 -0.00595 D61 0.01236 0.00001 -0.00001 -0.00002 -0.00003 0.01233 D62 -3.11640 0.00000 -0.00001 -0.00005 -0.00007 -3.11647 D63 3.14023 0.00000 0.00000 -0.00002 -0.00002 3.14021 D64 0.01147 -0.00001 -0.00000 -0.00005 -0.00006 0.01141 D65 0.01124 -0.00000 -0.00000 -0.00001 -0.00001 0.01123 D66 -3.10247 -0.00001 -0.00003 -0.00001 -0.00004 -3.10251 D67 3.14000 0.00000 -0.00000 0.00002 0.00002 3.14003 D68 0.02629 -0.00001 -0.00002 0.00002 -0.00000 0.02628 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.108930D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4291 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4452 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3974 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4216 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3731 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4313 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0806 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4264 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4264 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4815 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4445 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4332 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3972 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4292 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3681 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4216 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3724 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R26 R(15,16) 1.083 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2216 -DE/DX = 0.0 ! ! R28 R(20,22) 1.107 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8825 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.5487 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5683 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8605 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2471 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.8924 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5636 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5298 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.9067 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4173 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.2829 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.2993 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0341 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.3908 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.5683 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.2419 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.057 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.694 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.412 -DE/DX = 0.0 ! ! A20 A(6,7,20) 121.2214 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.1973 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3805 -DE/DX = 0.0 ! ! A23 A(7,8,15) 123.8567 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.736 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.2756 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.0219 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.7014 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2727 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8793 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8468 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0284 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.1729 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.797 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.4532 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.6513 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.8908 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.1848 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.4014 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.4097 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.5424 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.1397 -DE/DX = 0.0 ! ! A42 A(14,15,16) 118.2986 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.0713 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.4955 -DE/DX = 0.0 ! ! A45 A(21,20,22) 118.4262 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0243 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.9496 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7699 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) -0.2041 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0023 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.062 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -179.7504 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) -0.686 -DE/DX = -0.0001 ! ! D9 D(2,1,10,9) 179.5171 -DE/DX = -0.0001 ! ! D10 D(2,1,10,11) -0.0749 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.7365 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) 179.6715 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0798 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.917 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.8935 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.1097 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.1175 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.8758 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.8793 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.1209 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0969 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 178.941 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.8552 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.8173 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0388 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -178.9782 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) -179.0162 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.9668 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 2.0104 -DE/DX = 0.0002 ! ! D30 D(1,6,7,20) -173.1752 -DE/DX = -0.0002 ! ! D31 D(5,6,7,8) -178.9895 -DE/DX = 0.0002 ! ! D32 D(5,6,7,20) 5.825 -DE/DX = -0.0002 ! ! D33 D(6,7,8,9) -1.9338 -DE/DX = -0.0002 ! ! D34 D(6,7,8,15) 176.1192 -DE/DX = -0.0001 ! ! D35 D(20,7,8,9) 173.395 -DE/DX = 0.0002 ! ! D36 D(20,7,8,15) -8.552 -DE/DX = 0.0002 ! ! D37 D(6,7,20,21) -24.0001 -DE/DX = 0.0015 ! ! D38 D(6,7,20,22) 155.0105 -DE/DX = 0.0002 ! ! D39 D(8,7,20,21) 160.7108 -DE/DX = 0.0011 ! ! D40 D(8,7,20,22) -20.2786 -DE/DX = -0.0002 ! ! D41 D(7,8,9,10) 0.5229 -DE/DX = 0.0001 ! ! D42 D(7,8,9,12) -179.8543 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) -177.6667 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) 1.956 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.9623 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) -1.6639 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -1.9374 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 176.4364 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.8183 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) -179.5896 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -178.8018 -DE/DX = 0.0001 ! ! D52 D(12,9,10,11) 0.7903 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.7093 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.7563 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 178.908 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) -0.6265 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.6564 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.8639 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 178.8659 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.3417 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.7083 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -178.5566 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.922 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.6571 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.6441 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -177.7587 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.9089 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.5061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00704410 RMS(Int)= 0.00575472 Iteration 2 RMS(Cart)= 0.00016926 RMS(Int)= 0.00575291 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00575291 Iteration 1 RMS(Cart)= 0.00298395 RMS(Int)= 0.00244947 Iteration 2 RMS(Cart)= 0.00126941 RMS(Int)= 0.00273240 Iteration 3 RMS(Cart)= 0.00054057 RMS(Int)= 0.00299709 Iteration 4 RMS(Cart)= 0.00023030 RMS(Int)= 0.00312903 Iteration 5 RMS(Cart)= 0.00009814 RMS(Int)= 0.00318821 Iteration 6 RMS(Cart)= 0.00004182 RMS(Int)= 0.00321393 Iteration 7 RMS(Cart)= 0.00001782 RMS(Int)= 0.00322498 Iteration 8 RMS(Cart)= 0.00000760 RMS(Int)= 0.00322970 Iteration 9 RMS(Cart)= 0.00000324 RMS(Int)= 0.00323172 Iteration 10 RMS(Cart)= 0.00000138 RMS(Int)= 0.00323258 Iteration 11 RMS(Cart)= 0.00000059 RMS(Int)= 0.00323294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006504 0.054150 0.000427 2 6 0 -0.003493 0.123209 1.427862 3 6 0 1.168242 0.258055 2.121522 4 6 0 2.398762 0.328934 1.412988 5 6 0 2.439834 0.266680 0.041921 6 6 0 1.240529 0.125611 -0.726306 7 6 0 1.217881 0.031243 -2.149080 8 6 0 -0.020825 -0.073426 -2.848112 9 6 0 -1.253057 -0.140592 -2.097410 10 6 0 -1.206870 -0.085349 -0.701785 11 1 0 -2.139110 -0.142565 -0.142928 12 6 0 -2.502447 -0.252023 -2.782451 13 6 0 -2.557079 -0.281638 -4.149155 14 6 0 -1.353190 -0.185972 -4.899159 15 6 0 -0.134699 -0.079391 -4.276715 16 1 0 0.749321 0.026911 -4.893248 17 1 0 -1.399611 -0.185758 -5.984810 18 1 0 -3.510154 -0.363979 -4.663557 19 1 0 -3.411174 -0.304278 -2.187692 20 6 0 2.472438 -0.032251 -2.934514 21 8 0 3.591121 0.284889 -2.559521 22 1 0 2.367137 -0.511576 -3.926753 23 1 0 3.382919 0.338511 -0.480656 24 1 0 3.326495 0.438267 1.968456 25 1 0 1.164148 0.311638 3.206619 26 1 0 -0.956724 0.066120 1.947872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429108 0.000000 3 C 2.433239 1.368324 0.000000 4 C 2.802882 2.411094 1.421698 0.000000 5 C 2.455903 2.812696 2.437572 1.373094 0.000000 6 C 1.445109 2.487577 2.851823 2.441194 1.431225 7 C 2.473868 3.780836 4.276909 3.764496 2.519739 8 C 2.851430 4.280528 5.120647 4.916632 3.810880 9 C 2.448007 3.749472 4.880676 5.087154 4.287196 10 C 1.397655 2.454997 3.705421 4.200534 3.738378 11 H 2.146451 2.664372 4.028251 4.820319 4.600910 12 C 3.750717 4.910428 6.146795 6.477737 5.715966 13 C 4.882337 6.147180 7.313732 7.474664 6.544838 14 C 5.086960 6.476764 7.472934 7.361079 6.245494 15 C 4.281145 5.709681 6.538269 6.241625 5.039702 16 H 4.951774 6.366508 7.031068 6.525373 5.222185 17 H 6.149907 7.549325 8.514896 8.331865 7.160134 18 H 5.848344 7.045524 8.265084 8.504106 7.611938 19 H 4.063017 4.986709 6.313208 6.864490 6.287405 20 C 3.842720 5.018438 5.229598 4.363102 2.991586 21 O 4.421479 5.370904 5.270979 4.147829 2.844872 22 H 4.623522 5.890224 6.213800 5.405580 4.044916 23 H 3.435184 3.893146 3.417981 2.134138 1.080582 24 H 3.889675 3.388263 2.171166 1.086824 2.127710 25 H 3.422923 2.136088 1.086427 2.177541 3.412434 26 H 2.166934 1.087345 2.140671 3.407999 3.899932 6 7 8 9 10 6 C 0.000000 7 C 1.426079 0.000000 8 C 2.476427 1.426182 0.000000 9 C 2.858104 2.477445 1.444459 0.000000 10 C 2.456596 2.826247 2.452257 1.397481 0.000000 11 H 3.440088 3.914619 3.436558 2.145948 1.088424 12 C 4.287214 3.784474 2.488907 1.429221 2.456719 13 C 5.128701 4.283517 2.858085 2.435164 3.707553 14 C 4.923125 3.771011 2.448399 2.803905 4.201129 15 C 3.812962 2.523597 1.433146 2.450273 3.732252 16 H 4.196955 2.783887 2.187641 3.443005 4.626840 17 H 5.892296 4.648783 3.428198 3.890423 5.287493 18 H 6.189558 5.369647 3.944068 3.424835 4.591120 19 H 4.894772 4.641360 3.461779 2.166198 2.667359 20 C 2.533515 1.481503 2.495099 3.819921 4.304091 21 O 2.985185 2.421790 3.641130 4.884736 5.158389 22 H 3.452262 2.185306 2.656653 4.073074 4.832764 23 H 2.166912 2.750534 4.166535 4.933124 4.614620 24 H 3.422098 4.643924 5.887760 6.151313 5.287321 25 H 3.938064 5.363303 6.181602 5.846377 4.588567 26 H 3.461602 4.638441 4.888440 4.061386 2.665746 11 12 13 14 15 11 H 0.000000 12 C 2.666660 0.000000 13 C 4.030371 1.368116 0.000000 14 C 4.820922 2.409483 1.421621 0.000000 15 C 4.594545 2.805149 2.434153 1.372413 0.000000 16 H 5.562130 3.886807 3.403110 2.113269 1.083007 17 H 5.888659 3.387586 2.172223 1.086642 2.128123 18 H 4.729151 2.136953 1.086158 2.177082 3.409447 19 H 2.413577 1.087315 2.139469 3.406075 3.892285 20 C 5.391799 4.982058 5.180115 4.303358 2.932727 21 O 6.233633 6.121237 6.375599 5.490158 4.118639 22 H 5.895741 5.008956 4.934596 3.859071 2.562897 23 H 5.553224 6.347009 7.008997 6.498383 5.192142 24 H 5.887967 7.551436 8.518209 8.333863 7.158910 25 H 4.726234 7.044899 8.264800 8.502250 7.605274 26 H 2.411024 4.986626 6.313146 6.863132 6.280317 16 17 18 19 20 16 H 0.000000 17 H 2.419637 0.000000 18 H 4.283536 2.496369 0.000000 19 H 4.973876 4.298667 2.478562 0.000000 20 C 2.609458 4.931595 6.236268 5.937056 0.000000 21 O 3.686280 6.071369 7.434790 7.036868 1.221740 22 H 1.959952 4.304666 5.925134 6.037896 1.106969 23 H 5.148194 7.310483 8.093491 7.034689 2.643456 24 H 7.341255 9.272536 9.558607 7.951172 4.998992 25 H 8.115479 9.555241 9.178520 7.100107 6.288354 26 H 7.050748 7.949027 7.100422 4.823320 5.967120 21 22 23 24 25 21 O 0.000000 22 H 2.000454 0.000000 23 H 2.089952 3.691889 0.000000 24 H 4.538296 6.047815 2.451793 0.000000 25 H 6.256140 7.280787 4.303448 2.494961 0.000000 26 H 6.406820 6.774437 4.980406 4.299405 2.478471 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9729488 0.4421640 0.3043158 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.7603732384 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001973 0.000655 0.001984 Rot= 0.999998 0.000798 0.000399 0.001565 Ang= 0.21 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) = -652.845355214 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034759 -0.000152211 0.000014720 2 6 -0.000092119 -0.000023925 -0.000069738 3 6 0.000131029 0.000022673 0.000031754 4 6 -0.000412781 0.000009421 0.000205166 5 6 0.000207988 0.000101176 0.000309637 6 6 -0.000111586 0.000400644 0.000173804 7 6 0.000578839 0.002268349 -0.001316152 8 6 -0.000238215 -0.000095304 0.000188799 9 6 -0.000069590 -0.000234735 0.000115881 10 6 0.000107233 0.000178704 -0.000133201 11 1 -0.000007874 -0.000004686 -0.000003270 12 6 -0.000025435 -0.000038838 -0.000005426 13 6 -0.000008106 0.000036420 0.000016625 14 6 -0.000001422 0.000005186 0.000079597 15 6 -0.000046081 -0.000061196 -0.000073070 16 1 -0.000086944 -0.000047169 0.000026469 17 1 -0.000003137 0.000021159 0.000000756 18 1 0.000001985 -0.000008754 0.000000522 19 1 -0.000005343 -0.000044846 -0.000007332 20 6 0.000710499 -0.007402555 0.003520562 21 8 0.000205752 0.002185503 -0.001973459 22 1 -0.000412290 0.003018243 -0.001383235 23 1 -0.000365338 -0.000117689 0.000246896 24 1 0.000001674 0.000014168 0.000004892 25 1 -0.000022130 -0.000012326 0.000016117 26 1 -0.000001847 -0.000017413 0.000012685 ------------------------------------------------------------------- Cartesian Forces: Max 0.007402555 RMS 0.001108932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003301416 RMS 0.000617332 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01122 0.01370 0.01503 0.01642 0.01704 Eigenvalues --- 0.01826 0.01889 0.02016 0.02062 0.02084 Eigenvalues --- 0.02122 0.02156 0.02177 0.02208 0.02237 Eigenvalues --- 0.02407 0.02500 0.02537 0.02608 0.02645 Eigenvalues --- 0.02786 0.04525 0.12451 0.13132 0.13922 Eigenvalues --- 0.14322 0.14938 0.15234 0.15504 0.15781 Eigenvalues --- 0.15982 0.16004 0.19426 0.20616 0.21161 Eigenvalues --- 0.21485 0.22176 0.22287 0.22838 0.23928 Eigenvalues --- 0.24548 0.24692 0.28605 0.30322 0.32247 Eigenvalues --- 0.32724 0.33542 0.35007 0.35136 0.35144 Eigenvalues --- 0.35189 0.35198 0.35256 0.35283 0.35554 Eigenvalues --- 0.35978 0.37222 0.37749 0.38203 0.39190 Eigenvalues --- 0.40592 0.41837 0.43878 0.45686 0.47709 Eigenvalues --- 0.48860 0.49779 0.50219 0.50411 0.66657 Eigenvalues --- 0.864821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.65830725D-04 EMin= 1.12249106D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01392603 RMS(Int)= 0.00052721 Iteration 2 RMS(Cart)= 0.00051934 RMS(Int)= 0.00013005 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00013005 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70062 -0.00006 0.00000 -0.00033 -0.00033 2.70029 R2 2.73086 0.00049 0.00000 -0.00007 -0.00007 2.73079 R3 2.64118 -0.00033 0.00000 -0.00089 -0.00090 2.64029 R4 2.58576 -0.00025 0.00000 -0.00002 -0.00002 2.58574 R5 2.05478 0.00001 0.00000 -0.00000 -0.00000 2.05478 R6 2.68662 -0.00033 0.00000 -0.00092 -0.00092 2.68570 R7 2.05305 0.00002 0.00000 0.00000 0.00000 2.05305 R8 2.59477 0.00026 0.00000 0.00072 0.00072 2.59549 R9 2.05380 0.00001 0.00000 0.00006 0.00006 2.05386 R10 2.70462 0.00030 0.00000 -0.00001 -0.00001 2.70461 R11 2.04200 -0.00045 0.00000 -0.00070 -0.00070 2.04130 R12 2.69490 0.00141 0.00000 0.00293 0.00293 2.69783 R13 2.69509 0.00057 0.00000 0.00385 0.00385 2.69895 R14 2.79963 0.00043 0.00000 -0.00173 -0.00173 2.79790 R15 2.72963 -0.00004 0.00000 0.00097 0.00097 2.73060 R16 2.70825 0.00009 0.00000 0.00089 0.00089 2.70914 R17 2.64086 -0.00059 0.00000 -0.00117 -0.00117 2.63969 R18 2.70084 0.00002 0.00000 0.00015 0.00015 2.70099 R19 2.05682 0.00001 0.00000 0.00004 0.00004 2.05687 R20 2.58536 -0.00014 0.00000 -0.00058 -0.00058 2.58479 R21 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R22 2.68647 -0.00010 0.00000 -0.00062 -0.00062 2.68585 R23 2.05254 -0.00000 0.00000 -0.00005 -0.00005 2.05249 R24 2.59348 -0.00002 0.00000 0.00006 0.00006 2.59354 R25 2.05346 -0.00000 0.00000 0.00003 0.00003 2.05349 R26 2.04659 -0.00009 0.00000 -0.00080 -0.00080 2.04579 R27 2.30875 0.00015 0.00000 0.00094 0.00094 2.30970 R28 2.09187 -0.00003 0.00000 -0.00196 -0.00196 2.08990 A1 2.09220 0.00041 0.00000 0.00185 0.00185 2.09405 A2 2.10420 -0.00077 0.00000 -0.00193 -0.00193 2.10227 A3 2.08679 0.00036 0.00000 0.00007 0.00007 2.08685 A4 2.10937 0.00009 0.00000 -0.00009 -0.00009 2.10929 A5 2.06382 -0.00004 0.00000 -0.00009 -0.00009 2.06373 A6 2.10999 -0.00005 0.00000 0.00018 0.00018 2.11017 A7 2.08684 -0.00018 0.00000 -0.00111 -0.00112 2.08573 A8 2.10360 0.00007 0.00000 0.00043 0.00043 2.10403 A9 2.09274 0.00012 0.00000 0.00069 0.00069 2.09343 A10 2.11913 0.00023 0.00000 0.00090 0.00090 2.12003 A11 2.08189 -0.00012 0.00000 -0.00009 -0.00009 2.08180 A12 2.08216 -0.00011 0.00000 -0.00081 -0.00081 2.08135 A13 2.11224 0.00021 0.00000 0.00062 0.00062 2.11286 A14 2.10132 -0.00014 0.00000 0.00050 0.00050 2.10182 A15 2.06952 -0.00007 0.00000 -0.00111 -0.00111 2.06841 A16 2.04659 -0.00076 0.00000 -0.00217 -0.00217 2.04441 A17 2.07687 -0.00029 0.00000 0.00175 0.00175 2.07862 A18 2.15958 0.00105 0.00000 0.00046 0.00046 2.16003 A19 2.10326 -0.00073 0.00000 -0.00313 -0.00313 2.10012 A20 2.11568 0.00228 0.00000 0.00299 0.00297 2.11865 A21 2.06292 -0.00155 0.00000 -0.00026 -0.00027 2.06265 A22 2.08245 0.00053 0.00000 0.00043 0.00043 2.08288 A23 2.16266 -0.00022 0.00000 0.00333 0.00333 2.16599 A24 2.03766 -0.00031 0.00000 -0.00372 -0.00372 2.03394 A25 2.08173 -0.00002 0.00000 0.00077 0.00077 2.08250 A26 2.09469 0.00021 0.00000 0.00228 0.00228 2.09698 A27 2.10673 -0.00019 0.00000 -0.00305 -0.00305 2.10368 A28 2.13422 0.00015 0.00000 0.00032 0.00031 2.13454 A29 2.07474 -0.00007 0.00000 -0.00003 -0.00003 2.07470 A30 2.07417 -0.00008 0.00000 -0.00026 -0.00026 2.07392 A31 2.11228 0.00000 0.00000 0.00033 0.00033 2.11261 A32 2.06254 0.00001 0.00000 -0.00065 -0.00065 2.06188 A33 2.10833 -0.00001 0.00000 0.00033 0.00033 2.10866 A34 2.08490 -0.00008 0.00000 -0.00161 -0.00161 2.08328 A35 2.10574 0.00004 0.00000 0.00084 0.00084 2.10657 A36 2.09246 0.00004 0.00000 0.00078 0.00078 2.09324 A37 2.11509 0.00006 0.00000 0.00109 0.00109 2.11618 A38 2.08395 -0.00003 0.00000 -0.00004 -0.00004 2.08390 A39 2.08408 -0.00003 0.00000 -0.00104 -0.00104 2.08304 A40 2.12113 0.00013 0.00000 0.00162 0.00162 2.12275 A41 2.09695 -0.00003 0.00000 0.00209 0.00209 2.09903 A42 2.06479 -0.00010 0.00000 -0.00372 -0.00372 2.06108 A43 2.21622 0.00197 0.00000 0.00710 0.00621 2.22242 A44 1.99678 -0.00042 0.00000 0.00317 0.00228 1.99906 A45 2.06533 -0.00103 0.00000 -0.00308 -0.00397 2.06136 D1 0.00114 0.00001 0.00000 -0.00023 -0.00024 0.00091 D2 -3.14081 0.00001 0.00000 0.00006 0.00006 -3.14075 D3 3.14013 0.00000 0.00000 -0.00191 -0.00191 3.13822 D4 -0.00182 0.00000 0.00000 -0.00162 -0.00162 -0.00344 D5 -0.00127 0.00002 0.00000 0.00131 0.00132 0.00005 D6 3.12256 -0.00001 0.00000 0.00342 0.00342 3.12598 D7 -3.14029 0.00003 0.00000 0.00298 0.00298 -3.13731 D8 -0.01646 0.00000 0.00000 0.00508 0.00509 -0.01137 D9 3.12805 0.00002 0.00000 0.00137 0.00137 3.12942 D10 -0.00219 -0.00001 0.00000 -0.00127 -0.00126 -0.00345 D11 -0.01614 0.00002 0.00000 -0.00030 -0.00029 -0.01643 D12 3.13681 -0.00002 0.00000 -0.00293 -0.00293 3.13388 D13 -0.00118 -0.00002 0.00000 -0.00034 -0.00035 -0.00153 D14 3.13985 0.00000 0.00000 0.00013 0.00013 3.13998 D15 3.14078 -0.00002 0.00000 -0.00064 -0.00064 3.14014 D16 -0.00137 -0.00000 0.00000 -0.00017 -0.00017 -0.00154 D17 0.00145 -0.00000 0.00000 -0.00022 -0.00022 0.00123 D18 3.13922 0.00002 0.00000 0.00025 0.00025 3.13947 D19 -3.13959 -0.00002 0.00000 -0.00069 -0.00069 -3.14028 D20 -0.00182 0.00000 0.00000 -0.00023 -0.00023 -0.00204 D21 -0.00164 0.00003 0.00000 0.00137 0.00137 -0.00027 D22 3.12394 0.00005 0.00000 0.00280 0.00280 3.12674 D23 -3.13942 0.00001 0.00000 0.00090 0.00091 -3.13851 D24 -0.01383 0.00003 0.00000 0.00233 0.00233 -0.01150 D25 0.00154 -0.00004 0.00000 -0.00188 -0.00188 -0.00035 D26 -3.12137 0.00000 0.00000 -0.00411 -0.00411 -3.12548 D27 -3.12434 -0.00006 0.00000 -0.00330 -0.00330 -3.12763 D28 0.03594 -0.00002 0.00000 -0.00553 -0.00553 0.03041 D29 0.04724 -0.00001 0.00000 -0.00645 -0.00644 0.04080 D30 -3.03801 0.00018 0.00000 0.00211 0.00211 -3.03590 D31 -3.11334 -0.00006 0.00000 -0.00422 -0.00421 -3.11755 D32 0.08459 0.00013 0.00000 0.00434 0.00434 0.08894 D33 -0.04581 -0.00004 0.00000 0.00297 0.00296 -0.04285 D34 3.06348 0.00005 0.00000 0.00454 0.00454 3.06801 D35 3.04112 -0.00011 0.00000 -0.00523 -0.00521 3.03590 D36 -0.13278 -0.00002 0.00000 -0.00366 -0.00364 -0.13642 D37 -0.31416 -0.00257 0.00000 0.00000 -0.00000 -0.31416 D38 2.71904 0.00314 0.00000 0.07982 0.07982 2.79886 D39 2.88250 -0.00241 0.00000 0.00846 0.00847 2.89097 D40 -0.36748 0.00330 0.00000 0.08827 0.08829 -0.27919 D41 0.01337 0.00009 0.00000 0.00199 0.00198 0.01535 D42 -3.13646 0.00006 0.00000 0.00235 0.00235 -3.13411 D43 -3.09820 0.00000 0.00000 0.00040 0.00040 -3.09780 D44 0.03516 -0.00002 0.00000 0.00076 0.00077 0.03592 D45 3.13866 -0.00006 0.00000 -0.00101 -0.00101 3.13764 D46 -0.03045 -0.00005 0.00000 -0.00138 -0.00138 -0.03182 D47 -0.03448 0.00005 0.00000 0.00059 0.00059 -0.03389 D48 3.07960 0.00005 0.00000 0.00023 0.00022 3.07983 D49 0.01770 -0.00006 0.00000 -0.00327 -0.00327 0.01442 D50 -3.13525 -0.00002 0.00000 -0.00063 -0.00063 -3.13589 D51 -3.11561 -0.00004 0.00000 -0.00366 -0.00366 -3.11927 D52 0.01463 -0.00000 0.00000 -0.00102 -0.00102 0.01361 D53 -0.01302 -0.00002 0.00000 -0.00132 -0.00132 -0.01433 D54 3.13748 -0.00002 0.00000 -0.00170 -0.00170 3.13578 D55 3.12022 -0.00004 0.00000 -0.00093 -0.00093 3.11929 D56 -0.01247 -0.00004 0.00000 -0.00131 -0.00131 -0.01378 D57 -0.01159 0.00002 0.00000 0.00041 0.00041 -0.01118 D58 -3.13891 0.00001 0.00000 0.00003 0.00003 -3.13889 D59 3.12087 0.00002 0.00000 0.00080 0.00080 3.12166 D60 -0.00646 0.00000 0.00000 0.00041 0.00041 -0.00605 D61 0.01287 0.00000 0.00000 0.00096 0.00096 0.01383 D62 -3.11633 -0.00001 0.00000 0.00040 0.00040 -3.11593 D63 3.14030 0.00002 0.00000 0.00135 0.00135 -3.14154 D64 0.01110 0.00000 0.00000 0.00079 0.00078 0.01189 D65 0.01115 -0.00003 0.00000 -0.00142 -0.00142 0.00973 D66 -3.10342 -0.00004 0.00000 -0.00115 -0.00115 -3.10457 D67 3.14035 -0.00002 0.00000 -0.00086 -0.00086 3.13950 D68 0.02578 -0.00003 0.00000 -0.00059 -0.00059 0.02519 Item Value Threshold Converged? Maximum Force 0.003475 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.127378 0.001800 NO RMS Displacement 0.013891 0.001200 NO Predicted change in Energy=-2.873678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004928 0.057641 0.000146 2 6 0 -0.006279 0.128799 1.427306 3 6 0 1.163766 0.260118 2.124462 4 6 0 2.395616 0.324570 1.418610 5 6 0 2.440545 0.259403 0.047417 6 6 0 1.243340 0.123244 -0.724947 7 6 0 1.224393 0.030999 -2.149470 8 6 0 -0.016398 -0.073899 -2.848933 9 6 0 -1.249155 -0.139550 -2.097973 10 6 0 -1.204306 -0.080479 -0.703082 11 1 0 -2.137248 -0.136040 -0.145184 12 6 0 -2.499987 -0.253953 -2.780054 13 6 0 -2.558028 -0.286574 -4.146242 14 6 0 -1.355183 -0.191464 -4.897368 15 6 0 -0.135413 -0.083701 -4.277568 16 1 0 0.744763 0.020779 -4.899147 17 1 0 -1.402675 -0.193114 -5.982986 18 1 0 -3.511851 -0.371123 -4.658842 19 1 0 -3.406917 -0.306353 -2.182581 20 6 0 2.477763 -0.040882 -2.934347 21 8 0 3.602022 0.265342 -2.565381 22 1 0 2.356787 -0.444171 -3.956993 23 1 0 3.385133 0.323785 -0.472643 24 1 0 3.322630 0.430890 1.975920 25 1 0 1.156927 0.315249 3.209468 26 1 0 -0.961429 0.075901 1.944227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428934 0.000000 3 C 2.433016 1.368312 0.000000 4 C 2.801054 2.409876 1.421209 0.000000 5 C 2.454238 2.812135 2.438090 1.373476 0.000000 6 C 1.445073 2.488729 2.853805 2.441948 1.431218 7 C 2.476447 3.783840 4.280499 3.766848 2.521410 8 C 2.852136 4.281052 5.122403 4.918181 3.812676 9 C 2.447261 3.747579 4.879640 5.085875 4.286694 10 C 1.397181 2.453083 3.703887 4.198224 3.736805 11 H 2.146025 2.661559 4.025535 4.817102 4.598876 12 C 3.748588 4.905808 6.143422 6.475368 5.715503 13 C 4.881530 6.143972 7.312479 7.475270 6.547564 14 C 5.086342 6.474844 7.473629 7.363855 6.249938 15 C 4.282037 5.710291 6.541565 6.246538 5.045669 16 H 4.956456 6.371792 7.040165 6.536945 5.234607 17 H 6.149345 7.547581 8.516029 8.335384 7.165254 18 H 5.847094 7.041317 8.262752 8.503973 7.614292 19 H 4.058363 4.978451 6.305763 6.858282 6.283771 20 C 3.845089 5.022278 5.235336 4.369043 2.997077 21 O 4.431157 5.383310 5.285806 4.163064 2.859331 22 H 4.635564 5.907880 6.237260 5.430430 4.066611 23 H 3.433202 3.892236 3.418110 2.134474 1.080209 24 H 3.887884 3.387311 2.170696 1.086855 2.127583 25 H 3.422868 2.136332 1.086428 2.177525 3.413117 26 H 2.166721 1.087344 2.140765 3.407031 3.899357 6 7 8 9 10 6 C 0.000000 7 C 1.427632 0.000000 8 C 2.477321 1.428221 0.000000 9 C 2.857760 2.479956 1.444971 0.000000 10 C 2.456207 2.828966 2.452722 1.396862 0.000000 11 H 3.439728 3.917359 3.436877 2.145252 1.088447 12 C 4.286984 3.788118 2.491059 1.429301 2.454118 13 C 5.130653 4.288900 2.861490 2.435194 3.705454 14 C 4.925490 3.775532 2.449950 2.801883 4.198466 15 C 3.816399 2.528049 1.433618 2.448301 3.730884 16 H 4.205118 2.791213 2.188997 3.442091 4.627752 17 H 5.894781 4.652694 3.429033 3.888414 5.284830 18 H 6.191265 5.375002 3.947442 3.425122 4.588820 19 H 4.892252 4.643698 3.463189 2.165852 2.662974 20 C 2.536175 1.480586 2.495841 3.820887 4.305549 21 O 2.995124 2.425081 3.645333 4.890432 5.166096 22 H 3.465233 2.185232 2.645166 4.068361 4.837519 23 H 2.165906 2.750685 4.168371 4.932849 4.612969 24 H 3.422394 4.645574 5.889238 6.150059 5.285045 25 H 3.940046 5.366896 6.183232 5.845084 4.586946 26 H 3.462331 4.640926 4.887730 4.058151 2.663022 11 12 13 14 15 11 H 0.000000 12 C 2.662334 0.000000 13 C 4.025938 1.367810 0.000000 14 C 4.816425 2.407800 1.421292 0.000000 15 C 4.592024 2.804058 2.434639 1.372444 0.000000 16 H 5.561541 3.885155 3.401435 2.110645 1.082583 17 H 5.884113 3.386233 2.171912 1.086658 2.127528 18 H 4.724182 2.137157 1.086133 2.177243 3.410031 19 H 2.406668 1.087309 2.139385 3.404832 3.891180 20 C 5.393219 4.984696 5.185388 4.309014 2.938497 21 O 6.241609 6.127827 6.383569 5.497337 4.125753 22 H 5.900947 5.000961 4.920981 3.837562 2.538458 23 H 5.551158 6.347642 7.013489 6.504942 5.199783 24 H 5.884791 7.549249 8.519259 8.337347 7.164425 25 H 4.723235 7.040695 8.262539 8.502250 7.608221 26 H 2.406888 4.979437 6.306689 6.858130 6.278416 16 17 18 19 20 16 H 0.000000 17 H 2.414943 0.000000 18 H 4.281366 2.496731 0.000000 19 H 4.972242 4.298010 2.479329 0.000000 20 C 2.620597 4.937122 6.241667 5.938441 0.000000 21 O 3.697324 6.077598 7.442772 7.042627 1.222239 22 H 1.924176 4.277994 5.910908 6.032231 1.105930 23 H 5.163071 7.318072 8.097872 7.032275 2.648828 24 H 7.353920 9.276965 9.558944 7.945027 5.004707 25 H 8.124422 9.555690 9.174905 7.091492 6.294276 26 H 7.053077 7.944040 7.092601 4.812180 5.970106 21 22 23 24 25 21 O 0.000000 22 H 1.997649 0.000000 23 H 2.104759 3.713212 0.000000 24 H 4.552898 6.074376 2.451701 0.000000 25 H 6.271353 7.305788 4.303826 2.495052 0.000000 26 H 6.418530 6.790097 4.979488 4.298858 2.479023 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9701068 0.4421321 0.3039796 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4227140350 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001668 0.001540 0.000672 Rot= 0.999999 0.000754 0.000169 0.001029 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845642174 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010150 -0.000015823 -0.000021011 2 6 0.000018329 0.000003213 0.000020554 3 6 -0.000034218 -0.000011389 -0.000003213 4 6 0.000055502 0.000006167 -0.000041838 5 6 -0.000023167 0.000046948 -0.000007691 6 6 0.000003397 0.000384043 -0.000047056 7 6 -0.000018375 -0.000767681 0.000135875 8 6 0.000007696 0.000047478 0.000012900 9 6 0.000013176 -0.000016539 0.000003292 10 6 -0.000004417 0.000013891 0.000017476 11 1 0.000004824 -0.000002338 -0.000002410 12 6 0.000000162 -0.000002586 0.000001894 13 6 -0.000000778 0.000002382 0.000001201 14 6 0.000003911 -0.000010040 -0.000006038 15 6 0.000002248 -0.000011358 0.000024443 16 1 0.000051679 -0.000031758 0.000000200 17 1 -0.000002145 0.000007668 0.000001464 18 1 -0.000001060 -0.000003537 0.000000154 19 1 -0.000001572 -0.000002330 -0.000005728 20 6 -0.000013416 0.000710359 -0.000305496 21 8 -0.000055235 -0.000412560 0.000308421 22 1 -0.000046466 0.000098727 -0.000058532 23 1 0.000049339 -0.000040583 -0.000024303 24 1 -0.000001394 0.000004660 0.000001375 25 1 0.000004638 0.000000358 -0.000002812 26 1 -0.000002508 0.000002628 -0.000003121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767681 RMS 0.000146023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514067 RMS 0.000073229 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.87D-04 DEPred=-2.87D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.6864D+00 3.6492D-01 Trust test= 9.99D-01 RLast= 1.22D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01129 0.01371 0.01490 0.01640 0.01703 Eigenvalues --- 0.01825 0.01889 0.02016 0.02062 0.02083 Eigenvalues --- 0.02120 0.02156 0.02177 0.02208 0.02237 Eigenvalues --- 0.02407 0.02498 0.02536 0.02607 0.02642 Eigenvalues --- 0.02785 0.04434 0.12452 0.13132 0.13924 Eigenvalues --- 0.14323 0.14938 0.15234 0.15504 0.15781 Eigenvalues --- 0.15983 0.16005 0.19426 0.20614 0.21160 Eigenvalues --- 0.21486 0.22194 0.22295 0.22840 0.23949 Eigenvalues --- 0.24561 0.24696 0.28609 0.30331 0.32247 Eigenvalues --- 0.32750 0.33549 0.35007 0.35137 0.35144 Eigenvalues --- 0.35189 0.35198 0.35258 0.35283 0.35568 Eigenvalues --- 0.35979 0.37254 0.37761 0.38205 0.39189 Eigenvalues --- 0.40592 0.41838 0.43881 0.45712 0.47742 Eigenvalues --- 0.48863 0.49781 0.50235 0.50430 0.67238 Eigenvalues --- 0.864871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.73994955D-06 EMin= 1.12879070D-02 Quartic linear search produced a step of 0.02537. Iteration 1 RMS(Cart)= 0.00208552 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70029 0.00001 -0.00001 0.00005 0.00004 2.70034 R2 2.73079 -0.00004 -0.00000 -0.00006 -0.00006 2.73073 R3 2.64029 0.00002 -0.00002 0.00002 0.00000 2.64029 R4 2.58574 0.00002 -0.00000 -0.00003 -0.00003 2.58571 R5 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05479 R6 2.68570 0.00005 -0.00002 0.00011 0.00008 2.68578 R7 2.05305 -0.00000 0.00000 -0.00001 -0.00001 2.05305 R8 2.59549 -0.00004 0.00002 -0.00010 -0.00008 2.59541 R9 2.05386 0.00000 0.00000 -0.00000 -0.00000 2.05386 R10 2.70461 -0.00002 -0.00000 0.00007 0.00007 2.70469 R11 2.04130 0.00005 -0.00002 0.00007 0.00005 2.04135 R12 2.69783 -0.00014 0.00007 -0.00011 -0.00003 2.69780 R13 2.69895 -0.00011 0.00010 -0.00022 -0.00013 2.69882 R14 2.79790 -0.00009 -0.00004 -0.00004 -0.00008 2.79782 R15 2.73060 -0.00001 0.00002 -0.00004 -0.00001 2.73059 R16 2.70914 -0.00004 0.00002 -0.00004 -0.00002 2.70913 R17 2.63969 0.00005 -0.00003 0.00006 0.00003 2.63972 R18 2.70099 0.00000 0.00000 0.00003 0.00003 2.70102 R19 2.05687 -0.00001 0.00000 -0.00002 -0.00002 2.05685 R20 2.58479 0.00002 -0.00001 0.00000 -0.00001 2.58477 R21 2.05472 -0.00000 -0.00000 -0.00000 -0.00000 2.05471 R22 2.68585 0.00002 -0.00002 0.00005 0.00003 2.68589 R23 2.05249 0.00000 -0.00000 0.00001 0.00000 2.05250 R24 2.59354 0.00000 0.00000 -0.00003 -0.00003 2.59351 R25 2.05349 -0.00000 0.00000 -0.00001 -0.00000 2.05348 R26 2.04579 0.00004 -0.00002 0.00008 0.00006 2.04585 R27 2.30970 -0.00006 0.00002 -0.00007 -0.00004 2.30965 R28 2.08990 0.00002 -0.00005 -0.00001 -0.00006 2.08984 A1 2.09405 -0.00005 0.00005 -0.00009 -0.00005 2.09400 A2 2.10227 0.00007 -0.00005 0.00011 0.00006 2.10233 A3 2.08685 -0.00003 0.00000 -0.00001 -0.00001 2.08684 A4 2.10929 -0.00001 -0.00000 0.00001 0.00000 2.10929 A5 2.06373 0.00000 -0.00000 -0.00003 -0.00003 2.06370 A6 2.11017 0.00001 0.00000 0.00002 0.00003 2.11019 A7 2.08573 0.00002 -0.00003 0.00007 0.00004 2.08577 A8 2.10403 -0.00001 0.00001 -0.00001 0.00000 2.10403 A9 2.09343 -0.00002 0.00002 -0.00006 -0.00004 2.09338 A10 2.12003 -0.00002 0.00002 -0.00008 -0.00006 2.11997 A11 2.08180 0.00001 -0.00000 0.00000 -0.00000 2.08180 A12 2.08135 0.00001 -0.00002 0.00008 0.00006 2.08141 A13 2.11286 -0.00002 0.00002 -0.00000 0.00001 2.11288 A14 2.10182 0.00001 0.00001 -0.00013 -0.00011 2.10171 A15 2.06841 0.00001 -0.00003 0.00014 0.00011 2.06852 A16 2.04441 0.00008 -0.00006 0.00010 0.00004 2.04446 A17 2.07862 0.00002 0.00004 -0.00002 0.00003 2.07865 A18 2.16003 -0.00009 0.00001 -0.00008 -0.00007 2.15997 A19 2.10012 0.00007 -0.00008 0.00016 0.00008 2.10020 A20 2.11865 -0.00018 0.00008 -0.00056 -0.00048 2.11817 A21 2.06265 0.00012 -0.00001 0.00042 0.00041 2.06306 A22 2.08288 -0.00003 0.00001 -0.00004 -0.00003 2.08285 A23 2.16599 -0.00003 0.00008 -0.00012 -0.00004 2.16595 A24 2.03394 0.00006 -0.00009 0.00018 0.00009 2.03403 A25 2.08250 -0.00001 0.00002 0.00001 0.00003 2.08253 A26 2.09698 -0.00003 0.00006 -0.00012 -0.00006 2.09692 A27 2.10368 0.00004 -0.00008 0.00011 0.00003 2.10371 A28 2.13454 -0.00002 0.00001 -0.00003 -0.00002 2.13451 A29 2.07470 0.00001 -0.00000 0.00004 0.00003 2.07474 A30 2.07392 0.00001 -0.00001 -0.00000 -0.00001 2.07391 A31 2.11261 -0.00001 0.00001 0.00000 0.00001 2.11262 A32 2.06188 0.00001 -0.00002 0.00006 0.00004 2.06192 A33 2.10866 -0.00000 0.00001 -0.00006 -0.00005 2.10861 A34 2.08328 0.00001 -0.00004 0.00008 0.00004 2.08332 A35 2.10657 -0.00001 0.00002 -0.00003 -0.00001 2.10656 A36 2.09324 -0.00001 0.00002 -0.00004 -0.00002 2.09322 A37 2.11618 -0.00001 0.00003 -0.00006 -0.00003 2.11615 A38 2.08390 0.00000 -0.00000 -0.00001 -0.00001 2.08389 A39 2.08304 0.00001 -0.00003 0.00007 0.00004 2.08308 A40 2.12275 -0.00002 0.00004 -0.00005 -0.00000 2.12275 A41 2.09903 -0.00002 0.00005 -0.00013 -0.00008 2.09895 A42 2.06108 0.00004 -0.00009 0.00020 0.00011 2.06118 A43 2.22242 -0.00028 0.00016 -0.00122 -0.00109 2.22134 A44 1.99906 0.00011 0.00006 0.00073 0.00077 1.99983 A45 2.06136 0.00016 -0.00010 0.00052 0.00040 2.06176 D1 0.00091 0.00000 -0.00001 -0.00027 -0.00028 0.00063 D2 -3.14075 -0.00000 0.00000 -0.00024 -0.00024 -3.14099 D3 3.13822 0.00001 -0.00005 -0.00011 -0.00016 3.13806 D4 -0.00344 0.00001 -0.00004 -0.00008 -0.00012 -0.00356 D5 0.00005 -0.00000 0.00003 0.00043 0.00047 0.00051 D6 3.12598 -0.00000 0.00009 0.00077 0.00086 3.12684 D7 -3.13731 -0.00002 0.00008 0.00027 0.00035 -3.13696 D8 -0.01137 -0.00002 0.00013 0.00062 0.00075 -0.01062 D9 3.12942 -0.00002 0.00003 0.00060 0.00063 3.13005 D10 -0.00345 -0.00001 -0.00003 0.00010 0.00006 -0.00339 D11 -0.01643 -0.00001 -0.00001 0.00075 0.00075 -0.01569 D12 3.13388 0.00000 -0.00007 0.00025 0.00018 3.13406 D13 -0.00153 0.00000 -0.00001 -0.00010 -0.00011 -0.00164 D14 3.13998 -0.00000 0.00000 0.00001 0.00001 3.13999 D15 3.14014 0.00001 -0.00002 -0.00013 -0.00015 3.13999 D16 -0.00154 0.00000 -0.00000 -0.00003 -0.00003 -0.00157 D17 0.00123 -0.00000 -0.00001 0.00030 0.00030 0.00153 D18 3.13947 0.00000 0.00001 0.00041 0.00042 3.13989 D19 -3.14028 -0.00000 -0.00002 0.00020 0.00018 -3.14010 D20 -0.00204 0.00000 -0.00001 0.00031 0.00030 -0.00174 D21 -0.00027 0.00000 0.00003 -0.00013 -0.00009 -0.00036 D22 3.12674 0.00002 0.00007 0.00078 0.00085 3.12759 D23 -3.13851 -0.00000 0.00002 -0.00024 -0.00021 -3.13873 D24 -0.01150 0.00002 0.00006 0.00067 0.00073 -0.01077 D25 -0.00035 0.00000 -0.00005 -0.00024 -0.00029 -0.00063 D26 -3.12548 0.00000 -0.00010 -0.00060 -0.00070 -3.12619 D27 -3.12763 -0.00002 -0.00008 -0.00113 -0.00121 -3.12884 D28 0.03041 -0.00002 -0.00014 -0.00149 -0.00163 0.02879 D29 0.04080 0.00005 -0.00016 -0.00187 -0.00203 0.03877 D30 -3.03590 -0.00010 0.00005 -0.00229 -0.00224 -3.03813 D31 -3.11755 0.00005 -0.00011 -0.00150 -0.00161 -3.11916 D32 0.08894 -0.00010 0.00011 -0.00192 -0.00181 0.08712 D33 -0.04285 -0.00005 0.00008 0.00178 0.00186 -0.04099 D34 3.06801 -0.00002 0.00012 0.00264 0.00276 3.07077 D35 3.03590 0.00009 -0.00013 0.00215 0.00202 3.03792 D36 -0.13642 0.00012 -0.00009 0.00302 0.00292 -0.13350 D37 -0.31416 0.00051 -0.00000 0.00000 0.00000 -0.31416 D38 2.79886 0.00018 0.00202 0.00135 0.00338 2.80224 D39 2.89097 0.00037 0.00021 -0.00040 -0.00019 2.89079 D40 -0.27919 0.00004 0.00224 0.00095 0.00319 -0.27600 D41 0.01535 0.00002 0.00005 -0.00043 -0.00038 0.01497 D42 -3.13411 0.00002 0.00006 -0.00025 -0.00019 -3.13431 D43 -3.09780 -0.00000 0.00001 -0.00123 -0.00122 -3.09901 D44 0.03592 -0.00001 0.00002 -0.00105 -0.00103 0.03490 D45 3.13764 -0.00002 -0.00003 -0.00000 -0.00003 3.13761 D46 -0.03182 -0.00000 -0.00003 0.00092 0.00088 -0.03094 D47 -0.03389 0.00001 0.00001 0.00083 0.00085 -0.03305 D48 3.07983 0.00003 0.00001 0.00175 0.00176 3.08158 D49 0.01442 0.00001 -0.00008 -0.00085 -0.00093 0.01350 D50 -3.13589 -0.00001 -0.00002 -0.00034 -0.00036 -3.13625 D51 -3.11927 0.00001 -0.00009 -0.00103 -0.00112 -3.12038 D52 0.01361 0.00000 -0.00003 -0.00052 -0.00055 0.01306 D53 -0.01433 0.00000 -0.00003 0.00052 0.00049 -0.01384 D54 3.13578 0.00000 -0.00004 0.00023 0.00019 3.13597 D55 3.11929 -0.00000 -0.00002 0.00071 0.00068 3.11997 D56 -0.01378 -0.00000 -0.00003 0.00041 0.00038 -0.01340 D57 -0.01118 0.00000 0.00001 0.00027 0.00028 -0.01090 D58 -3.13889 -0.00000 0.00000 -0.00018 -0.00018 -3.13907 D59 3.12166 0.00000 0.00002 0.00057 0.00059 3.12225 D60 -0.00605 -0.00000 0.00001 0.00012 0.00013 -0.00592 D61 0.01383 -0.00000 0.00002 -0.00050 -0.00048 0.01335 D62 -3.11593 -0.00001 0.00001 -0.00061 -0.00060 -3.11653 D63 -3.14154 0.00000 0.00003 -0.00005 -0.00002 -3.14156 D64 0.01189 -0.00000 0.00002 -0.00016 -0.00014 0.01174 D65 0.00973 -0.00001 -0.00004 -0.00008 -0.00011 0.00962 D66 -3.10457 -0.00002 -0.00003 -0.00097 -0.00100 -3.10558 D67 3.13950 -0.00000 -0.00002 0.00003 0.00001 3.13951 D68 0.02519 -0.00002 -0.00001 -0.00086 -0.00088 0.02431 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.013093 0.001800 NO RMS Displacement 0.002086 0.001200 NO Predicted change in Energy=-1.034978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005048 0.058267 0.000123 2 6 0 -0.006228 0.129354 1.427311 3 6 0 1.163981 0.259467 2.124390 4 6 0 2.395927 0.322598 1.418496 5 6 0 2.440660 0.257675 0.047328 6 6 0 1.243213 0.123007 -0.724996 7 6 0 1.224092 0.031926 -2.149573 8 6 0 -0.016618 -0.073479 -2.848966 9 6 0 -1.249380 -0.138506 -2.097973 10 6 0 -1.204554 -0.078810 -0.703090 11 1 0 -2.137548 -0.133565 -0.145218 12 6 0 -2.500198 -0.253170 -2.780072 13 6 0 -2.558122 -0.287197 -4.146225 14 6 0 -1.355154 -0.193652 -4.897382 15 6 0 -0.135436 -0.085458 -4.277592 16 1 0 0.745049 0.016829 -4.899157 17 1 0 -1.402544 -0.196988 -5.982998 18 1 0 -3.511922 -0.372106 -4.658812 19 1 0 -3.407209 -0.304909 -2.182668 20 6 0 2.477729 -0.037913 -2.934124 21 8 0 3.601035 0.269583 -2.563394 22 1 0 2.357774 -0.437242 -3.958406 23 1 0 3.385435 0.320255 -0.472663 24 1 0 3.323091 0.427566 1.975811 25 1 0 1.157270 0.314542 3.209397 26 1 0 -0.961410 0.077345 1.944268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428958 0.000000 3 C 2.433027 1.368297 0.000000 4 C 2.801130 2.409931 1.421254 0.000000 5 C 2.454278 2.812131 2.438052 1.373432 0.000000 6 C 1.445042 2.488688 2.853752 2.441954 1.431258 7 C 2.476424 3.783819 4.280438 3.766803 2.521384 8 C 2.852158 4.281098 5.122396 4.918179 3.812663 9 C 2.447262 3.747640 4.879656 5.085905 4.286685 10 C 1.397181 2.453146 3.703921 4.198299 3.736835 11 H 2.146038 2.661672 4.025629 4.817227 4.598927 12 C 3.748633 4.905944 6.143513 6.475455 5.715526 13 C 4.881571 6.144101 7.312558 7.475331 6.547564 14 C 5.086434 6.475004 7.473730 7.363928 6.249965 15 C 4.282115 5.710408 6.541623 6.246577 5.045686 16 H 4.956542 6.371913 7.040212 6.536943 5.234579 17 H 6.149463 7.547774 8.516170 8.335494 7.165318 18 H 5.847142 7.041467 8.262856 8.504056 7.614303 19 H 4.058470 4.978676 6.305954 6.858465 6.283865 20 C 3.844898 5.021966 5.234781 4.368290 2.996299 21 O 4.429459 5.381239 5.283432 4.160594 2.857006 22 H 4.636638 5.908933 6.237864 5.430459 4.066410 23 H 3.433299 3.892265 3.418075 2.134389 1.080235 24 H 3.887960 3.387351 2.170734 1.086854 2.127579 25 H 3.422879 2.136318 1.086425 2.177536 3.413064 26 H 2.166723 1.087346 2.140771 3.407094 3.899356 6 7 8 9 10 6 C 0.000000 7 C 1.427614 0.000000 8 C 2.477303 1.428154 0.000000 9 C 2.857705 2.479874 1.444964 0.000000 10 C 2.456171 2.828940 2.452755 1.396880 0.000000 11 H 3.439697 3.917327 3.436889 2.145255 1.088437 12 C 4.286954 3.788027 2.491025 1.429319 2.454170 13 C 5.130617 4.288777 2.861433 2.435211 3.705503 14 C 4.925504 3.775427 2.449924 2.801949 4.198566 15 C 3.816421 2.527955 1.433608 2.448351 3.730968 16 H 4.205123 2.791043 2.188966 3.442166 4.627859 17 H 5.894830 4.652609 3.429024 3.888483 5.284941 18 H 6.191232 5.374882 3.947388 3.425137 4.588868 19 H 4.892275 4.643653 3.463181 2.165893 2.663074 20 C 2.535778 1.480541 2.496053 3.821074 4.305624 21 O 2.993412 2.424373 3.645086 4.889752 5.164862 22 H 3.465698 2.185687 2.645924 4.069645 4.838981 23 H 2.166032 2.750739 4.168430 4.932911 4.613064 24 H 3.422427 4.645549 5.889243 6.150093 5.285120 25 H 3.939990 5.366834 6.183231 5.845117 4.586992 26 H 3.462285 4.640907 4.887788 4.058230 2.663082 11 12 13 14 15 11 H 0.000000 12 C 2.662381 0.000000 13 C 4.025983 1.367804 0.000000 14 C 4.816514 2.407836 1.421310 0.000000 15 C 4.592089 2.804068 2.434619 1.372428 0.000000 16 H 5.561647 3.885235 3.401512 2.110724 1.082617 17 H 5.884210 3.386258 2.171920 1.086655 2.127537 18 H 4.724229 2.137147 1.086135 2.177249 3.410008 19 H 2.406782 1.087307 2.139350 3.404847 3.891191 20 C 5.393322 4.984960 5.185666 4.309249 2.938672 21 O 6.240307 6.127419 6.383618 5.497808 4.126226 22 H 5.902587 5.002224 4.921770 3.837557 2.538055 23 H 5.551263 6.347727 7.013554 6.505031 5.199867 24 H 5.884914 7.549339 8.519324 8.337426 7.164471 25 H 4.723354 7.040818 8.262651 8.502376 7.608291 26 H 2.407018 4.979608 6.306860 6.858327 6.278557 16 17 18 19 20 16 H 0.000000 17 H 2.415075 0.000000 18 H 4.281453 2.496720 0.000000 19 H 4.972331 4.298004 2.479268 0.000000 20 C 2.620406 4.937353 6.241967 5.938727 0.000000 21 O 3.698152 6.078419 7.442896 7.042051 1.222215 22 H 1.921477 4.277463 5.911695 6.033721 1.105896 23 H 5.163096 7.318202 8.097947 7.032423 2.647831 24 H 7.353923 9.277087 9.559033 7.945213 5.003876 25 H 8.124482 9.555860 9.175051 7.091725 6.293703 26 H 7.053235 7.944269 7.092798 4.812448 5.969897 21 22 23 24 25 21 O 0.000000 22 H 1.997838 0.000000 23 H 2.102429 3.712182 0.000000 24 H 4.550450 6.074098 2.451617 0.000000 25 H 6.268902 7.306421 4.303756 2.495052 0.000000 26 H 6.416531 6.791416 4.979520 4.298906 2.479036 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704674 0.4421096 0.3039964 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4537078505 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000222 -0.000122 0.000204 Rot= 1.000000 -0.000073 0.000006 -0.000138 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.845643210 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002718 0.000005576 0.000000898 2 6 0.000001660 0.000000291 0.000002350 3 6 -0.000004408 0.000002721 -0.000000891 4 6 -0.000002428 -0.000001592 0.000001169 5 6 0.000002402 -0.000010687 0.000001585 6 6 0.000015505 0.000450738 -0.000034547 7 6 0.000015361 -0.000951051 0.000145253 8 6 0.000009490 -0.000005209 -0.000009475 9 6 -0.000011857 0.000004282 0.000003624 10 6 0.000004665 -0.000003698 -0.000005443 11 1 -0.000000287 -0.000000287 0.000001752 12 6 0.000006003 0.000000894 0.000006251 13 6 0.000003358 -0.000001717 -0.000005781 14 6 -0.000003254 0.000002963 -0.000001947 15 6 0.000004888 -0.000004122 0.000006441 16 1 -0.000007899 -0.000004394 -0.000003048 17 1 0.000000122 -0.000001515 -0.000000110 18 1 -0.000000437 -0.000000197 0.000000851 19 1 -0.000000327 0.000001145 -0.000000651 20 6 -0.000119111 0.001056271 -0.000277701 21 8 0.000089393 -0.000545285 0.000161785 22 1 0.000004919 -0.000001362 -0.000000723 23 1 -0.000005418 0.000007612 0.000006592 24 1 -0.000000931 0.000000747 0.000000593 25 1 0.000000889 -0.000000581 0.000001064 26 1 0.000000421 -0.000001540 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056271 RMS 0.000185019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607074 RMS 0.000067692 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-06 DEPred=-1.03D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.26D-03 DXNew= 1.6864D+00 2.7769D-02 Trust test= 1.00D+00 RLast= 9.26D-03 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.01089 0.01355 0.01439 0.01644 0.01705 Eigenvalues --- 0.01824 0.01887 0.02016 0.02061 0.02086 Eigenvalues --- 0.02111 0.02156 0.02177 0.02208 0.02238 Eigenvalues --- 0.02407 0.02494 0.02537 0.02607 0.02648 Eigenvalues --- 0.02783 0.04484 0.12455 0.13162 0.13966 Eigenvalues --- 0.14319 0.14941 0.15234 0.15502 0.15779 Eigenvalues --- 0.15982 0.16004 0.19426 0.20619 0.21186 Eigenvalues --- 0.21486 0.22209 0.22299 0.22921 0.24054 Eigenvalues --- 0.24659 0.24724 0.28614 0.30340 0.32253 Eigenvalues --- 0.32895 0.33611 0.35009 0.35137 0.35145 Eigenvalues --- 0.35189 0.35199 0.35262 0.35283 0.35594 Eigenvalues --- 0.36008 0.37310 0.37789 0.38252 0.39202 Eigenvalues --- 0.40593 0.41839 0.43883 0.45802 0.47894 Eigenvalues --- 0.48862 0.49783 0.50290 0.50519 0.69122 Eigenvalues --- 0.864651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.71561685D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07534 -0.07534 Iteration 1 RMS(Cart)= 0.00025236 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R2 2.73073 0.00001 -0.00000 0.00002 0.00001 2.73075 R3 2.64029 -0.00000 0.00000 -0.00001 -0.00001 2.64028 R4 2.58571 -0.00001 -0.00000 -0.00001 -0.00001 2.58570 R5 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R6 2.68578 -0.00000 0.00001 -0.00001 -0.00001 2.68577 R7 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R8 2.59541 0.00000 -0.00001 0.00001 0.00000 2.59542 R9 2.05386 -0.00000 -0.00000 -0.00000 -0.00000 2.05386 R10 2.70469 0.00000 0.00001 -0.00000 0.00000 2.70469 R11 2.04135 -0.00001 0.00000 -0.00002 -0.00001 2.04134 R12 2.69780 0.00001 -0.00000 0.00000 0.00000 2.69780 R13 2.69882 0.00000 -0.00001 0.00002 0.00001 2.69883 R14 2.79782 0.00002 -0.00001 0.00004 0.00004 2.79785 R15 2.73059 0.00000 -0.00000 0.00003 0.00003 2.73061 R16 2.70913 0.00000 -0.00000 -0.00000 -0.00000 2.70912 R17 2.63972 -0.00000 0.00000 -0.00001 -0.00001 2.63971 R18 2.70102 -0.00001 0.00000 -0.00002 -0.00002 2.70100 R19 2.05685 0.00000 -0.00000 0.00000 0.00000 2.05685 R20 2.58477 0.00000 -0.00000 0.00000 0.00000 2.58478 R21 2.05471 -0.00000 -0.00000 0.00000 0.00000 2.05471 R22 2.68589 -0.00000 0.00000 -0.00002 -0.00001 2.68587 R23 2.05250 0.00000 0.00000 -0.00000 -0.00000 2.05250 R24 2.59351 0.00000 -0.00000 0.00001 0.00001 2.59352 R25 2.05348 0.00000 -0.00000 -0.00000 -0.00000 2.05348 R26 2.04585 -0.00001 0.00000 -0.00001 -0.00001 2.04584 R27 2.30965 -0.00001 -0.00000 -0.00001 -0.00001 2.30964 R28 2.08984 0.00000 -0.00000 -0.00001 -0.00001 2.08983 A1 2.09400 0.00001 -0.00000 0.00002 0.00002 2.09402 A2 2.10233 -0.00001 0.00000 -0.00003 -0.00002 2.10231 A3 2.08684 0.00000 -0.00000 0.00000 0.00000 2.08685 A4 2.10929 0.00000 0.00000 0.00000 0.00000 2.10929 A5 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 A6 2.11019 -0.00000 0.00000 -0.00000 -0.00000 2.11019 A7 2.08577 -0.00000 0.00000 -0.00002 -0.00001 2.08576 A8 2.10403 0.00000 0.00000 0.00000 0.00001 2.10404 A9 2.09338 0.00000 -0.00000 0.00001 0.00001 2.09339 A10 2.11997 0.00000 -0.00000 0.00002 0.00001 2.11998 A11 2.08180 -0.00000 -0.00000 -0.00000 -0.00000 2.08180 A12 2.08141 -0.00000 0.00000 -0.00002 -0.00001 2.08140 A13 2.11288 0.00000 0.00000 0.00001 0.00001 2.11288 A14 2.10171 -0.00000 -0.00001 -0.00002 -0.00003 2.10168 A15 2.06852 0.00000 0.00001 0.00001 0.00002 2.06854 A16 2.04446 -0.00001 0.00000 -0.00003 -0.00003 2.04443 A17 2.07865 -0.00001 0.00000 -0.00001 -0.00001 2.07864 A18 2.15997 0.00002 -0.00000 0.00004 0.00003 2.16000 A19 2.10020 0.00001 0.00001 0.00001 0.00001 2.10022 A20 2.11817 0.00002 -0.00004 0.00002 -0.00002 2.11816 A21 2.06306 -0.00002 0.00003 -0.00003 0.00000 2.06306 A22 2.08285 -0.00001 -0.00000 -0.00001 -0.00001 2.08284 A23 2.16595 0.00001 -0.00000 0.00005 0.00005 2.16600 A24 2.03403 -0.00000 0.00001 -0.00004 -0.00004 2.03399 A25 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A26 2.09692 0.00000 -0.00000 0.00003 0.00002 2.09694 A27 2.10371 -0.00000 0.00000 -0.00002 -0.00002 2.10369 A28 2.13451 0.00001 -0.00000 0.00001 0.00001 2.13453 A29 2.07474 -0.00000 0.00000 -0.00001 -0.00001 2.07473 A30 2.07391 -0.00000 -0.00000 -0.00000 -0.00000 2.07391 A31 2.11262 0.00000 0.00000 0.00001 0.00001 2.11263 A32 2.06192 0.00000 0.00000 -0.00000 0.00000 2.06193 A33 2.10861 -0.00000 -0.00000 -0.00000 -0.00001 2.10860 A34 2.08332 -0.00000 0.00000 -0.00002 -0.00002 2.08330 A35 2.10656 -0.00000 -0.00000 -0.00001 -0.00001 2.10656 A36 2.09322 0.00000 -0.00000 0.00002 0.00002 2.09325 A37 2.11615 -0.00000 -0.00000 0.00001 0.00001 2.11616 A38 2.08389 0.00000 -0.00000 0.00001 0.00001 2.08390 A39 2.08308 0.00000 0.00000 -0.00002 -0.00002 2.08307 A40 2.12275 0.00000 -0.00000 0.00002 0.00002 2.12277 A41 2.09895 0.00001 -0.00001 0.00006 0.00006 2.09901 A42 2.06118 -0.00001 0.00001 -0.00008 -0.00008 2.06111 A43 2.22134 0.00003 -0.00008 0.00015 0.00006 2.22140 A44 1.99983 -0.00002 0.00006 -0.00006 0.00000 1.99983 A45 2.06176 -0.00003 0.00003 -0.00009 -0.00006 2.06170 D1 0.00063 0.00000 -0.00002 0.00004 0.00001 0.00065 D2 -3.14099 0.00000 -0.00002 0.00005 0.00004 -3.14096 D3 3.13806 0.00002 -0.00001 0.00001 -0.00000 3.13806 D4 -0.00356 0.00001 -0.00001 0.00003 0.00002 -0.00354 D5 0.00051 -0.00001 0.00004 -0.00009 -0.00006 0.00045 D6 3.12684 -0.00002 0.00006 -0.00007 -0.00001 3.12683 D7 -3.13696 -0.00002 0.00003 -0.00007 -0.00004 -3.13700 D8 -0.01062 -0.00003 0.00006 -0.00005 0.00001 -0.01062 D9 3.13005 -0.00003 0.00005 0.00008 0.00013 3.13018 D10 -0.00339 -0.00000 0.00000 0.00009 0.00009 -0.00329 D11 -0.01569 -0.00002 0.00006 0.00005 0.00011 -0.01558 D12 3.13406 0.00001 0.00001 0.00006 0.00008 3.13414 D13 -0.00164 0.00000 -0.00001 0.00004 0.00003 -0.00161 D14 3.13999 -0.00000 0.00000 0.00003 0.00003 3.14002 D15 3.13999 0.00001 -0.00001 0.00002 0.00000 3.13999 D16 -0.00157 0.00000 -0.00000 0.00001 0.00000 -0.00156 D17 0.00153 -0.00000 0.00002 -0.00005 -0.00002 0.00151 D18 3.13989 -0.00000 0.00003 -0.00008 -0.00005 3.13984 D19 -3.14010 -0.00000 0.00001 -0.00004 -0.00002 -3.14012 D20 -0.00174 0.00000 0.00002 -0.00007 -0.00005 -0.00179 D21 -0.00036 0.00000 -0.00001 -0.00002 -0.00002 -0.00039 D22 3.12759 0.00000 0.00006 -0.00019 -0.00013 3.12746 D23 -3.13873 -0.00000 -0.00002 0.00002 0.00000 -3.13872 D24 -0.01077 0.00000 0.00005 -0.00016 -0.00011 -0.01087 D25 -0.00063 0.00001 -0.00002 0.00008 0.00006 -0.00057 D26 -3.12619 0.00001 -0.00005 0.00006 0.00001 -3.12617 D27 -3.12884 0.00000 -0.00009 0.00026 0.00017 -3.12868 D28 0.02879 0.00001 -0.00012 0.00024 0.00012 0.02891 D29 0.03877 0.00007 -0.00015 -0.00009 -0.00025 0.03852 D30 -3.03813 -0.00009 -0.00017 -0.00004 -0.00021 -3.03835 D31 -3.11916 0.00006 -0.00012 -0.00007 -0.00019 -3.11935 D32 0.08712 -0.00010 -0.00014 -0.00002 -0.00016 0.08696 D33 -0.04099 -0.00007 0.00014 0.00023 0.00037 -0.04063 D34 3.07077 -0.00006 0.00021 0.00016 0.00037 3.07114 D35 3.03792 0.00009 0.00015 0.00018 0.00033 3.03826 D36 -0.13350 0.00010 0.00022 0.00012 0.00034 -0.13316 D37 -0.31416 0.00061 0.00000 0.00000 0.00000 -0.31416 D38 2.80224 0.00008 0.00025 -0.00021 0.00004 2.80228 D39 2.89079 0.00045 -0.00001 0.00005 0.00003 2.89082 D40 -0.27600 -0.00008 0.00024 -0.00017 0.00007 -0.27593 D41 0.01497 0.00002 -0.00003 -0.00022 -0.00025 0.01472 D42 -3.13431 0.00001 -0.00001 -0.00015 -0.00017 -3.13447 D43 -3.09901 0.00001 -0.00009 -0.00016 -0.00025 -3.09927 D44 0.03490 0.00000 -0.00008 -0.00009 -0.00017 0.03473 D45 3.13761 -0.00001 -0.00000 0.00013 0.00013 3.13774 D46 -0.03094 -0.00001 0.00007 0.00013 0.00019 -0.03075 D47 -0.03305 -0.00000 0.00006 0.00007 0.00013 -0.03292 D48 3.08158 0.00000 0.00013 0.00006 0.00020 3.08178 D49 0.01350 0.00002 -0.00007 0.00008 0.00001 0.01351 D50 -3.13625 -0.00000 -0.00003 0.00007 0.00005 -3.13620 D51 -3.12038 0.00003 -0.00008 0.00001 -0.00007 -3.12046 D52 0.01306 0.00001 -0.00004 0.00000 -0.00004 0.01302 D53 -0.01384 -0.00000 0.00004 0.00006 0.00010 -0.01375 D54 3.13597 0.00000 0.00001 0.00006 0.00008 3.13605 D55 3.11997 -0.00001 0.00005 0.00013 0.00018 3.12016 D56 -0.01340 -0.00001 0.00003 0.00013 0.00016 -0.01324 D57 -0.01090 -0.00000 0.00002 0.00000 0.00002 -0.01087 D58 -3.13907 0.00000 -0.00001 0.00000 -0.00001 -3.13908 D59 3.12225 -0.00001 0.00004 0.00000 0.00005 3.12230 D60 -0.00592 -0.00000 0.00001 0.00000 0.00001 -0.00591 D61 0.01335 0.00000 -0.00004 -0.00003 -0.00007 0.01329 D62 -3.11653 -0.00000 -0.00005 -0.00007 -0.00012 -3.11665 D63 -3.14156 0.00000 -0.00000 -0.00003 -0.00003 -3.14159 D64 0.01174 -0.00000 -0.00001 -0.00007 -0.00008 0.01166 D65 0.00962 -0.00000 -0.00001 -0.00000 -0.00001 0.00960 D66 -3.10558 -0.00001 -0.00008 -0.00001 -0.00008 -3.10566 D67 3.13951 0.00000 0.00000 0.00004 0.00004 3.13954 D68 0.02431 -0.00000 -0.00007 0.00003 -0.00003 0.02428 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.451944D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.429 -DE/DX = 0.0 ! ! R2 R(1,6) 1.445 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3972 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4213 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3734 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4313 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0802 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4276 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4282 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4805 -DE/DX = 0.0 ! ! R15 R(8,9) 1.445 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4336 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3969 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4293 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3678 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4213 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0861 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3724 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0826 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2222 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9776 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.4547 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5673 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8534 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2414 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.9052 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5057 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5522 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.9421 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4654 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.2783 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.256 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.059 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.4192 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.5173 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.1388 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0979 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.7571 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.3328 -DE/DX = 0.0 ! ! A20 A(6,7,20) 121.3624 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.2046 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3385 -DE/DX = 0.0 ! ! A23 A(7,8,15) 124.0998 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.5411 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3201 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.1445 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.5339 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.2986 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8736 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8262 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0442 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.1396 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8145 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.3655 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.6972 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.9329 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.2466 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3983 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.3518 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.6244 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.2611 -DE/DX = 0.0 ! ! A42 A(14,15,16) 118.0971 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.2731 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.5816 -DE/DX = 0.0 ! ! A45 A(21,20,22) 118.1303 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0363 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.9656 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.7977 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) -0.2041 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0292 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.1548 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -179.7343 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) -0.6087 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) 179.3388 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -0.194 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.8988 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) 179.5684 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0939 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9083 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.908 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.0898 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0876 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.9024 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.9146 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.0998 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0209 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 179.1979 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.8357 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.617 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0363 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.1173 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) -179.2695 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.6494 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 2.2213 -DE/DX = 0.0001 ! ! D30 D(1,6,7,20) -174.0723 -DE/DX = -0.0001 ! ! D31 D(5,6,7,8) -178.7146 -DE/DX = 0.0001 ! ! D32 D(5,6,7,20) 4.9918 -DE/DX = -0.0001 ! ! D33 D(6,7,8,9) -2.3486 -DE/DX = -0.0001 ! ! D34 D(6,7,8,15) 175.9422 -DE/DX = -0.0001 ! ! D35 D(20,7,8,9) 174.0602 -DE/DX = 0.0001 ! ! D36 D(20,7,8,15) -7.6489 -DE/DX = 0.0001 ! ! D37 D(6,7,20,21) -18.0001 -DE/DX = 0.0006 ! ! D38 D(6,7,20,22) 160.5564 -DE/DX = 0.0001 ! ! D39 D(8,7,20,21) 165.6298 -DE/DX = 0.0005 ! ! D40 D(8,7,20,22) -15.8137 -DE/DX = -0.0001 ! ! D41 D(7,8,9,10) 0.8576 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) -179.5825 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) -177.5605 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) 1.9994 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.772 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) -1.7728 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -1.8934 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 176.5618 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.7733 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) -179.6937 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -178.7849 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) 0.7481 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.7931 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.6779 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 178.7613 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) -0.7676 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.6245 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.8555 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 178.8919 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.3391 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.7651 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -178.5641 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.998 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.6729 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.551 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -177.9364 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.8805 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.3931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00695440 RMS(Int)= 0.00575418 Iteration 2 RMS(Cart)= 0.00016976 RMS(Int)= 0.00575242 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00575242 Iteration 1 RMS(Cart)= 0.00294900 RMS(Int)= 0.00244890 Iteration 2 RMS(Cart)= 0.00125506 RMS(Int)= 0.00273175 Iteration 3 RMS(Cart)= 0.00053452 RMS(Int)= 0.00299634 Iteration 4 RMS(Cart)= 0.00022772 RMS(Int)= 0.00312820 Iteration 5 RMS(Cart)= 0.00009703 RMS(Int)= 0.00318734 Iteration 6 RMS(Cart)= 0.00004134 RMS(Int)= 0.00321305 Iteration 7 RMS(Cart)= 0.00001762 RMS(Int)= 0.00322409 Iteration 8 RMS(Cart)= 0.00000751 RMS(Int)= 0.00322881 Iteration 9 RMS(Cart)= 0.00000320 RMS(Int)= 0.00323082 Iteration 10 RMS(Cart)= 0.00000136 RMS(Int)= 0.00323168 Iteration 11 RMS(Cart)= 0.00000058 RMS(Int)= 0.00323205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004442 0.053571 -0.000281 2 6 0 -0.005346 0.127832 1.426742 3 6 0 1.164641 0.264421 2.123027 4 6 0 2.396051 0.331415 1.416471 5 6 0 2.440564 0.263175 0.045449 6 6 0 1.243360 0.121049 -0.725848 7 6 0 1.223321 0.023336 -2.149755 8 6 0 -0.017210 -0.076446 -2.849878 9 6 0 -1.249516 -0.143966 -2.098364 10 6 0 -1.203963 -0.087054 -0.703171 11 1 0 -2.136706 -0.142897 -0.144984 12 6 0 -2.500705 -0.256204 -2.780137 13 6 0 -2.559388 -0.284854 -4.146410 14 6 0 -1.356858 -0.187925 -4.897921 15 6 0 -0.136736 -0.082311 -4.278444 16 1 0 0.743451 0.021821 -4.900116 17 1 0 -1.404883 -0.186970 -5.983514 18 1 0 -3.513491 -0.367677 -4.658774 19 1 0 -3.407417 -0.309758 -2.182438 20 6 0 2.476656 -0.024338 -2.936505 21 8 0 3.608024 0.211611 -2.538304 22 1 0 2.358664 -0.418042 -3.963184 23 1 0 3.384874 0.328024 -0.475096 24 1 0 3.322967 0.441720 1.973168 25 1 0 1.158122 0.322150 3.207899 26 1 0 -0.960149 0.073734 1.944182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428954 0.000000 3 C 2.433033 1.368335 0.000000 4 C 2.801205 2.410033 1.421295 0.000000 5 C 2.454400 2.812252 2.438095 1.373440 0.000000 6 C 1.444995 2.488564 2.853566 2.441819 1.431222 7 C 2.475592 3.783103 4.279981 3.766720 2.521532 8 C 2.852590 4.281512 5.122768 4.918528 3.812993 9 C 2.447689 3.748093 4.880070 5.086277 4.287003 10 C 1.397383 2.453444 3.704216 4.198583 3.737067 11 H 2.146180 2.662013 4.026000 4.817572 4.599191 12 C 3.748985 4.906336 6.143845 6.475727 5.715753 13 C 4.881871 6.144385 7.312725 7.475414 6.547636 14 C 5.086671 6.475156 7.473706 7.363802 6.249865 15 C 4.282364 5.710566 6.541608 6.246457 5.045581 16 H 4.956686 6.371896 7.039943 6.536529 5.234220 17 H 6.149649 7.547828 8.515998 8.335203 7.165089 18 H 5.847429 7.041740 8.263008 8.504118 7.614359 19 H 4.058825 4.979132 6.306381 6.858826 6.284157 20 C 3.844909 5.022092 5.234847 4.368232 2.996000 21 O 4.417742 5.365169 5.263165 4.138052 2.835736 22 H 4.638027 5.910822 6.239665 5.431738 4.066929 23 H 3.433401 3.892384 3.418146 2.134434 1.080229 24 H 3.888035 3.387444 2.170775 1.086855 2.127584 25 H 3.422880 2.136338 1.086426 2.177560 3.413095 26 H 2.166730 1.087346 2.140813 3.407192 3.899477 6 7 8 9 10 6 C 0.000000 7 C 1.427397 0.000000 8 C 2.477811 1.427952 0.000000 9 C 2.858053 2.479023 1.444960 0.000000 10 C 2.456260 2.827808 2.452926 1.397096 0.000000 11 H 3.439755 3.916187 3.437023 2.145414 1.088439 12 C 4.287243 3.787334 2.490969 1.429296 2.454372 13 C 5.130877 4.288415 2.861310 2.435181 3.705698 14 C 4.925728 3.775496 2.449809 2.801959 4.198747 15 C 3.816669 2.528286 1.433569 2.448434 3.731162 16 H 4.205267 2.791910 2.189004 3.442269 4.628026 17 H 5.895009 4.652891 3.428925 3.888494 5.285109 18 H 6.191478 5.374519 3.947265 3.425103 4.589059 19 H 4.892544 4.642818 3.463151 2.165893 2.663276 20 C 2.535579 1.480573 2.495914 3.821145 4.305655 21 O 2.980743 2.423474 3.649983 4.890365 5.158695 22 H 3.466247 2.184570 2.645925 4.070827 4.840409 23 H 2.166056 2.751296 4.168617 4.933087 4.613213 24 H 3.422321 4.645649 5.889572 6.150448 5.285404 25 H 3.939805 5.366376 6.183603 5.845546 4.587304 26 H 3.462189 4.640086 4.888221 4.058732 2.663414 11 12 13 14 15 11 H 0.000000 12 C 2.662586 0.000000 13 C 4.026192 1.367833 0.000000 14 C 4.816700 2.407916 1.421352 0.000000 15 C 4.592280 2.804196 2.434687 1.372445 0.000000 16 H 5.561809 3.885378 3.401598 2.110757 1.082612 17 H 5.884381 3.386332 2.171961 1.086656 2.127538 18 H 4.724443 2.137156 1.086135 2.177285 3.410068 19 H 2.407025 1.087308 2.139383 3.404920 3.891315 20 C 5.393491 4.985212 5.185892 4.309262 2.938363 21 O 6.233424 6.131387 6.392922 5.511576 4.139770 22 H 5.904465 5.003925 4.923266 3.838202 2.537543 23 H 5.551449 6.347802 7.013446 6.504738 5.199574 24 H 5.885268 7.549581 8.519346 8.337211 7.164273 25 H 4.723768 7.041171 8.262820 8.502330 7.608256 26 H 2.407453 4.980096 6.307255 6.858587 6.278808 16 17 18 19 20 16 H 0.000000 17 H 2.415096 0.000000 18 H 4.281532 2.496762 0.000000 19 H 4.972467 4.298069 2.479283 0.000000 20 C 2.619523 4.937313 6.242271 5.939057 0.000000 21 O 3.717520 6.095702 7.453049 7.043783 1.222387 22 H 1.918394 4.277782 5.913425 6.035767 1.105891 23 H 5.162527 7.317765 8.097815 7.032568 2.647179 24 H 7.353384 9.276671 9.559024 7.945556 5.003833 25 H 8.124165 9.555641 9.175204 7.092193 6.293828 26 H 7.053323 7.944440 7.093195 4.813022 5.970121 21 22 23 24 25 21 O 0.000000 22 H 1.996909 0.000000 23 H 2.078503 3.711669 0.000000 24 H 4.526321 6.075307 2.451684 0.000000 25 H 6.247646 7.308462 4.303825 2.495077 0.000000 26 H 6.401554 6.793625 4.979638 4.298993 2.479065 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9726941 0.4418429 0.3040530 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.6116696551 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001657 0.000794 0.001547 Rot= 0.999998 0.000832 0.000338 0.001614 Ang= 0.21 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) = -652.845395668 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025604 -0.000133748 0.000023974 2 6 -0.000074491 -0.000021167 -0.000059216 3 6 0.000108649 -0.000004220 0.000025654 4 6 -0.000325772 0.000034024 0.000165358 5 6 0.000154791 0.000144445 0.000237130 6 6 -0.000118898 -0.000294879 0.000166918 7 6 0.000360780 0.003688730 -0.001143934 8 6 -0.000168044 -0.000021164 0.000128066 9 6 -0.000057627 -0.000227539 0.000109469 10 6 0.000085988 0.000171912 -0.000117172 11 1 -0.000005081 -0.000011086 -0.000002618 12 6 -0.000016987 -0.000043249 -0.000008622 13 6 -0.000004746 0.000035760 0.000011400 14 6 -0.000000463 0.000007179 0.000065084 15 6 -0.000049499 -0.000088240 -0.000074190 16 1 -0.000084868 -0.000048183 0.000019458 17 1 -0.000003282 0.000023520 0.000000675 18 1 0.000001678 -0.000009359 0.000000187 19 1 -0.000002682 -0.000044466 -0.000005438 20 6 0.000676770 -0.009199355 0.003194371 21 8 0.000140579 0.003043395 -0.001818046 22 1 -0.000285670 0.003132951 -0.001151227 23 1 -0.000287446 -0.000136411 0.000205552 24 1 -0.000000559 0.000027105 0.000003954 25 1 -0.000015681 -0.000015777 0.000013007 26 1 -0.000001833 -0.000010176 0.000010206 ------------------------------------------------------------------- Cartesian Forces: Max 0.009199355 RMS 0.001315077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003390261 RMS 0.000622902 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01090 0.01355 0.01438 0.01644 0.01705 Eigenvalues --- 0.01824 0.01887 0.02017 0.02061 0.02086 Eigenvalues --- 0.02112 0.02156 0.02177 0.02208 0.02238 Eigenvalues --- 0.02407 0.02495 0.02538 0.02607 0.02649 Eigenvalues --- 0.02783 0.04498 0.12454 0.13162 0.13966 Eigenvalues --- 0.14321 0.14942 0.15234 0.15502 0.15779 Eigenvalues --- 0.15982 0.16004 0.19425 0.20620 0.21187 Eigenvalues --- 0.21486 0.22207 0.22300 0.22921 0.24052 Eigenvalues --- 0.24656 0.24724 0.28608 0.30332 0.32251 Eigenvalues --- 0.32894 0.33611 0.35009 0.35137 0.35144 Eigenvalues --- 0.35189 0.35199 0.35261 0.35283 0.35592 Eigenvalues --- 0.36007 0.37303 0.37790 0.38251 0.39202 Eigenvalues --- 0.40593 0.41838 0.43879 0.45797 0.47891 Eigenvalues --- 0.48862 0.49781 0.50287 0.50518 0.69060 Eigenvalues --- 0.864651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.72338861D-04 EMin= 1.09001328D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01592586 RMS(Int)= 0.00058605 Iteration 2 RMS(Cart)= 0.00057347 RMS(Int)= 0.00014091 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00014090 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70033 -0.00005 0.00000 -0.00026 -0.00026 2.70007 R2 2.73065 0.00039 0.00000 -0.00013 -0.00013 2.73051 R3 2.64067 -0.00027 0.00000 -0.00088 -0.00088 2.63979 R4 2.58578 -0.00020 0.00000 -0.00009 -0.00009 2.58569 R5 2.05479 0.00001 0.00000 -0.00000 -0.00000 2.05478 R6 2.68586 -0.00027 0.00000 -0.00077 -0.00077 2.68509 R7 2.05305 0.00001 0.00000 0.00001 0.00001 2.05306 R8 2.59543 0.00020 0.00000 0.00060 0.00060 2.59602 R9 2.05386 0.00000 0.00000 0.00004 0.00004 2.05389 R10 2.70462 0.00024 0.00000 0.00009 0.00009 2.70471 R11 2.04134 -0.00036 0.00000 -0.00065 -0.00065 2.04069 R12 2.69739 0.00112 0.00000 0.00254 0.00254 2.69993 R13 2.69844 0.00049 0.00000 0.00348 0.00348 2.70192 R14 2.79788 0.00043 0.00000 -0.00114 -0.00114 2.79674 R15 2.73058 -0.00002 0.00000 0.00121 0.00121 2.73179 R16 2.70905 0.00010 0.00000 0.00081 0.00081 2.70986 R17 2.64013 -0.00048 0.00000 -0.00105 -0.00105 2.63908 R18 2.70098 0.00001 0.00000 0.00004 0.00004 2.70102 R19 2.05685 0.00000 0.00000 0.00005 0.00005 2.05690 R20 2.58483 -0.00011 0.00000 -0.00051 -0.00051 2.58432 R21 2.05471 0.00000 0.00000 -0.00001 -0.00001 2.05470 R22 2.68597 -0.00009 0.00000 -0.00066 -0.00066 2.68530 R23 2.05250 -0.00000 0.00000 -0.00004 -0.00004 2.05245 R24 2.59354 -0.00002 0.00000 0.00007 0.00007 2.59361 R25 2.05348 -0.00000 0.00000 0.00002 0.00002 2.05350 R26 2.04584 -0.00008 0.00000 -0.00077 -0.00077 2.04507 R27 2.30998 0.00013 0.00000 0.00075 0.00075 2.31073 R28 2.08983 -0.00002 0.00000 -0.00202 -0.00202 2.08781 A1 2.09389 0.00033 0.00000 0.00172 0.00172 2.09561 A2 2.10251 -0.00061 0.00000 -0.00160 -0.00160 2.10091 A3 2.08678 0.00028 0.00000 -0.00012 -0.00013 2.08665 A4 2.10926 0.00007 0.00000 -0.00008 -0.00008 2.10917 A5 2.06372 -0.00003 0.00000 -0.00009 -0.00009 2.06363 A6 2.11021 -0.00004 0.00000 0.00017 0.00017 2.11038 A7 2.08582 -0.00015 0.00000 -0.00100 -0.00100 2.08482 A8 2.10401 0.00006 0.00000 0.00041 0.00041 2.10442 A9 2.09336 0.00009 0.00000 0.00058 0.00058 2.09395 A10 2.11997 0.00018 0.00000 0.00078 0.00078 2.12075 A11 2.08180 -0.00009 0.00000 -0.00009 -0.00009 2.08171 A12 2.08141 -0.00009 0.00000 -0.00069 -0.00069 2.08072 A13 2.11272 0.00017 0.00000 0.00061 0.00060 2.11332 A14 2.10178 -0.00012 0.00000 0.00008 0.00008 2.10187 A15 2.06862 -0.00005 0.00000 -0.00067 -0.00067 2.06795 A16 2.04472 -0.00061 0.00000 -0.00203 -0.00202 2.04269 A17 2.07782 -0.00021 0.00000 0.00171 0.00170 2.07952 A18 2.16052 0.00082 0.00000 0.00037 0.00038 2.16090 A19 2.10143 -0.00060 0.00000 -0.00238 -0.00240 2.09903 A20 2.11812 0.00184 0.00000 0.00145 0.00144 2.11956 A21 2.06307 -0.00126 0.00000 0.00067 0.00067 2.06373 A22 2.08192 0.00041 0.00000 -0.00007 -0.00007 2.08185 A23 2.16676 -0.00014 0.00000 0.00381 0.00381 2.17057 A24 2.03418 -0.00027 0.00000 -0.00367 -0.00367 2.03051 A25 2.08251 -0.00000 0.00000 0.00089 0.00089 2.08340 A26 2.09687 0.00017 0.00000 0.00218 0.00218 2.09905 A27 2.10376 -0.00016 0.00000 -0.00305 -0.00305 2.10071 A28 2.13460 0.00013 0.00000 0.00043 0.00043 2.13503 A29 2.07467 -0.00006 0.00000 -0.00008 -0.00008 2.07458 A30 2.07385 -0.00007 0.00000 -0.00031 -0.00031 2.07354 A31 2.11257 0.00001 0.00000 0.00043 0.00043 2.11300 A32 2.06196 0.00000 0.00000 -0.00062 -0.00062 2.06134 A33 2.10862 -0.00001 0.00000 0.00020 0.00020 2.10883 A34 2.08335 -0.00007 0.00000 -0.00158 -0.00159 2.08176 A35 2.10654 0.00003 0.00000 0.00072 0.00072 2.10725 A36 2.09322 0.00003 0.00000 0.00088 0.00088 2.09410 A37 2.11618 0.00005 0.00000 0.00102 0.00102 2.11720 A38 2.08390 -0.00003 0.00000 0.00004 0.00004 2.08394 A39 2.08306 -0.00002 0.00000 -0.00105 -0.00105 2.08201 A40 2.12261 0.00011 0.00000 0.00172 0.00172 2.12432 A41 2.09908 -0.00002 0.00000 0.00243 0.00243 2.10151 A42 2.06122 -0.00009 0.00000 -0.00412 -0.00412 2.05710 A43 2.21952 0.00176 0.00000 0.00609 0.00513 2.22465 A44 1.99815 -0.00025 0.00000 0.00465 0.00369 2.00184 A45 2.05996 -0.00089 0.00000 -0.00274 -0.00371 2.05626 D1 0.00136 0.00001 0.00000 -0.00007 -0.00007 0.00129 D2 -3.14108 0.00001 0.00000 0.00029 0.00029 -3.14078 D3 3.14063 -0.00001 0.00000 -0.00172 -0.00172 3.13891 D4 -0.00180 -0.00001 0.00000 -0.00136 -0.00136 -0.00317 D5 -0.00073 0.00001 0.00000 0.00085 0.00085 0.00012 D6 3.12417 0.00002 0.00000 0.00445 0.00445 3.12862 D7 -3.14003 0.00003 0.00000 0.00249 0.00249 -3.13754 D8 -0.01512 0.00004 0.00000 0.00609 0.00609 -0.00903 D9 3.12498 0.00006 0.00000 0.00293 0.00294 3.12791 D10 -0.00422 -0.00001 0.00000 -0.00059 -0.00059 -0.00481 D11 -0.01893 0.00004 0.00000 0.00129 0.00129 -0.01763 D12 3.13506 -0.00003 0.00000 -0.00223 -0.00223 3.13283 D13 -0.00143 -0.00001 0.00000 -0.00015 -0.00015 -0.00158 D14 3.13971 0.00000 0.00000 0.00031 0.00031 3.14002 D15 3.14103 -0.00001 0.00000 -0.00052 -0.00052 3.14051 D16 -0.00102 -0.00000 0.00000 -0.00005 -0.00005 -0.00107 D17 0.00093 -0.00001 0.00000 -0.00047 -0.00047 0.00046 D18 3.13968 0.00001 0.00000 -0.00004 -0.00004 3.13964 D19 -3.14021 -0.00002 0.00000 -0.00093 -0.00093 -3.14114 D20 -0.00146 -0.00000 0.00000 -0.00050 -0.00050 -0.00196 D21 -0.00033 0.00003 0.00000 0.00131 0.00131 0.00098 D22 3.12839 0.00006 0.00000 0.00315 0.00315 3.13154 D23 -3.13908 0.00001 0.00000 0.00088 0.00088 -3.13820 D24 -0.01036 0.00004 0.00000 0.00272 0.00272 -0.00764 D25 0.00024 -0.00004 0.00000 -0.00147 -0.00147 -0.00123 D26 -3.12380 -0.00003 0.00000 -0.00527 -0.00526 -3.12906 D27 -3.12872 -0.00006 0.00000 -0.00328 -0.00328 -3.13200 D28 0.03043 -0.00005 0.00000 -0.00708 -0.00707 0.02335 D29 0.05083 -0.00010 0.00000 -0.01080 -0.01079 0.04004 D30 -3.05383 0.00027 0.00000 -0.00244 -0.00244 -3.05627 D31 -3.10863 -0.00011 0.00000 -0.00697 -0.00696 -3.11559 D32 0.06990 0.00026 0.00000 0.00139 0.00139 0.07129 D33 -0.05289 0.00004 0.00000 0.00814 0.00813 -0.04476 D34 3.06055 0.00014 0.00000 0.01145 0.01145 3.07201 D35 3.05291 -0.00025 0.00000 0.00006 0.00007 3.05297 D36 -0.11683 -0.00015 0.00000 0.00338 0.00339 -0.11344 D37 -0.20944 -0.00331 0.00000 0.00000 -0.00000 -0.20944 D38 2.81595 0.00304 0.00000 0.08332 0.08333 2.89928 D39 2.96830 -0.00296 0.00000 0.00824 0.00825 2.97655 D40 -0.28949 0.00339 0.00000 0.09156 0.09158 -0.19791 D41 0.01911 0.00005 0.00000 -0.00063 -0.00063 0.01848 D42 -3.13180 0.00005 0.00000 0.00080 0.00080 -3.13101 D43 -3.09644 -0.00004 0.00000 -0.00381 -0.00381 -3.10025 D44 0.03583 -0.00004 0.00000 -0.00238 -0.00238 0.03345 D45 3.13538 -0.00004 0.00000 -0.00010 -0.00010 3.13528 D46 -0.03225 -0.00005 0.00000 0.00119 0.00119 -0.03106 D47 -0.03365 0.00006 0.00000 0.00318 0.00318 -0.03048 D48 3.08190 0.00006 0.00000 0.00447 0.00447 3.08637 D49 0.01691 -0.00008 0.00000 -0.00404 -0.00405 0.01286 D50 -3.13707 -0.00001 0.00000 -0.00052 -0.00052 -3.13759 D51 -3.11532 -0.00008 0.00000 -0.00551 -0.00551 -3.12083 D52 0.01388 -0.00001 0.00000 -0.00199 -0.00198 0.01190 D53 -0.01442 -0.00001 0.00000 0.00029 0.00029 -0.01413 D54 3.13616 -0.00002 0.00000 -0.00074 -0.00074 3.13542 D55 3.11773 -0.00001 0.00000 0.00176 0.00176 3.11949 D56 -0.01487 -0.00002 0.00000 0.00073 0.00073 -0.01415 D57 -0.01103 0.00003 0.00000 0.00106 0.00106 -0.00997 D58 -3.13878 0.00000 0.00000 -0.00030 -0.00030 -3.13908 D59 3.12133 0.00003 0.00000 0.00211 0.00212 3.12344 D60 -0.00642 0.00001 0.00000 0.00076 0.00076 -0.00566 D61 0.01383 -0.00000 0.00000 -0.00030 -0.00030 0.01353 D62 -3.11651 -0.00002 0.00000 -0.00157 -0.00157 -3.11808 D63 -3.14150 0.00002 0.00000 0.00105 0.00105 -3.14045 D64 0.01135 0.00001 0.00000 -0.00023 -0.00023 0.01112 D65 0.00953 -0.00004 0.00000 -0.00187 -0.00187 0.00766 D66 -3.10657 -0.00004 0.00000 -0.00322 -0.00323 -3.10979 D67 3.13987 -0.00003 0.00000 -0.00059 -0.00059 3.13929 D68 0.02378 -0.00002 0.00000 -0.00194 -0.00194 0.02183 Item Value Threshold Converged? Maximum Force 0.003473 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.154152 0.001800 NO RMS Displacement 0.015934 0.001200 NO Predicted change in Energy=-2.911096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003188 0.057902 -0.000757 2 6 0 -0.007800 0.133030 1.426073 3 6 0 1.160911 0.263774 2.125521 4 6 0 2.393597 0.323412 1.421354 5 6 0 2.441346 0.253321 0.050218 6 6 0 1.245742 0.118129 -0.724884 7 6 0 1.228750 0.025100 -2.150492 8 6 0 -0.013390 -0.076369 -2.851284 9 6 0 -1.246332 -0.139995 -2.099243 10 6 0 -1.201980 -0.078739 -0.704750 11 1 0 -2.135521 -0.131250 -0.147525 12 6 0 -2.499024 -0.254707 -2.777885 13 6 0 -2.561121 -0.290009 -4.143580 14 6 0 -1.359396 -0.198774 -4.896425 15 6 0 -0.137910 -0.091882 -4.279780 16 1 0 0.738657 0.004390 -4.907096 17 1 0 -1.408233 -0.204439 -5.981979 18 1 0 -3.516146 -0.374952 -4.653825 19 1 0 -3.404082 -0.305676 -2.177471 20 6 0 2.482145 -0.026436 -2.935769 21 8 0 3.616905 0.201276 -2.541221 22 1 0 2.354880 -0.336468 -3.988534 23 1 0 3.387261 0.309694 -0.467684 24 1 0 3.320054 0.429125 1.979743 25 1 0 1.152142 0.321951 3.210359 26 1 0 -0.964380 0.084009 1.940729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428814 0.000000 3 C 2.432811 1.368286 0.000000 4 C 2.799549 2.408936 1.420888 0.000000 5 C 2.452862 2.811719 2.438546 1.373757 0.000000 6 C 1.444926 2.489620 2.855384 2.442550 1.431269 7 C 2.477924 3.785832 4.283206 3.768811 2.523013 8 C 2.853705 4.282483 5.124770 4.920248 3.814857 9 C 2.447083 3.746513 4.879189 5.085119 4.286473 10 C 1.396918 2.451799 3.702837 4.196453 3.735514 11 H 2.145731 2.659559 4.023586 4.814666 4.597250 12 C 3.746914 4.902021 6.140631 6.473452 5.715201 13 C 4.881295 6.141616 7.311759 7.476229 6.550406 14 C 5.086526 6.473862 7.474866 7.366951 6.254543 15 C 4.283763 5.711767 6.545327 6.251714 5.051793 16 H 4.962395 6.378306 7.050056 6.549037 5.247483 17 H 6.149633 7.546810 8.517704 8.339177 7.170509 18 H 5.846305 7.037877 8.260894 8.504151 7.616722 19 H 4.054177 4.971190 6.299141 6.852764 6.280454 20 C 3.846854 5.025029 5.238944 4.372042 2.999341 21 O 4.424883 5.374251 5.273926 4.148904 2.846086 22 H 4.649556 5.926268 6.258396 5.450121 4.082504 23 H 3.431700 3.891525 3.418107 2.134484 1.079887 24 H 3.886402 3.386567 2.170366 1.086874 2.127464 25 H 3.422832 2.136546 1.086433 2.177557 3.413686 26 H 2.166550 1.087345 2.140870 3.406329 3.898932 6 7 8 9 10 6 C 0.000000 7 C 1.428741 0.000000 8 C 2.478874 1.429796 0.000000 9 C 2.857608 2.481111 1.445600 0.000000 10 C 2.455708 2.830088 2.453642 1.396543 0.000000 11 H 3.439254 3.918499 3.437552 2.144746 1.088465 12 C 4.286851 3.790543 2.493105 1.429319 2.451771 13 C 5.132861 4.293578 2.864717 2.435259 3.703708 14 C 4.928379 3.780049 2.451391 2.800083 4.196347 15 C 3.820456 2.532847 1.433997 2.446560 3.730048 16 H 4.214377 2.799909 2.190539 3.441666 4.629546 17 H 5.897853 4.656894 3.429758 3.886644 5.282754 18 H 6.193164 5.379661 3.950647 3.425368 4.586753 19 H 4.889834 4.644704 3.464593 2.165515 2.658884 20 C 2.537243 1.479971 2.497463 3.822854 4.307314 21 O 2.988044 2.426312 3.654075 4.895190 5.164560 22 H 3.476817 2.185703 2.640017 4.071455 4.847774 23 H 2.165400 2.751728 4.170734 4.932991 4.611748 24 H 3.422645 4.647110 5.891196 6.149301 5.283296 25 H 3.941630 5.369610 6.185518 5.844480 4.585904 26 H 3.462845 4.642346 4.888096 4.055989 2.661108 11 12 13 14 15 11 H 0.000000 12 C 2.658227 0.000000 13 C 4.021790 1.367561 0.000000 14 C 4.812378 2.406261 1.421000 0.000000 15 C 4.589938 2.803045 2.435109 1.372482 0.000000 16 H 5.561728 3.883716 3.399730 2.107894 1.082203 17 H 5.880064 3.385051 2.171678 1.086667 2.126939 18 H 4.719349 2.137322 1.086112 2.177490 3.410648 19 H 2.400073 1.087302 2.139255 3.403657 3.890154 20 C 5.395195 4.988896 5.192572 4.316400 2.945392 21 O 6.239452 6.137468 6.401321 5.520018 4.148151 22 H 5.912627 5.003273 4.918664 3.826104 2.521635 23 H 5.549600 6.348538 7.018198 6.511763 5.207703 24 H 5.882396 7.547471 8.520590 8.341055 7.170118 25 H 4.721176 7.037231 8.260946 8.502878 7.611680 26 H 2.403895 4.973448 6.301451 6.854391 6.277637 16 17 18 19 20 16 H 0.000000 17 H 2.410004 0.000000 18 H 4.279181 2.497271 0.000000 19 H 4.970843 4.297435 2.479857 0.000000 20 C 2.631888 4.944302 6.249214 5.941436 0.000000 21 O 3.731010 6.103722 7.461605 7.048657 1.222784 22 H 1.890005 4.260548 5.908725 6.037097 1.104821 23 H 5.178485 7.325882 8.102441 7.030249 2.650220 24 H 7.366992 9.281547 9.559519 7.939545 5.007183 25 H 8.134181 9.556761 9.171912 7.083912 6.298029 26 H 7.056868 7.940372 7.085922 4.802454 5.972517 21 22 23 24 25 21 O 0.000000 22 H 1.994138 0.000000 23 H 2.089031 3.725550 0.000000 24 H 4.536425 6.094097 2.451260 0.000000 25 H 6.258618 7.328312 4.303941 2.495145 0.000000 26 H 6.410132 6.808116 4.978772 4.298488 2.479565 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704277 0.4417410 0.3037311 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3038566124 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001222 0.001064 0.000639 Rot= 1.000000 0.000568 0.000145 0.000737 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845689197 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003516 -0.000036357 -0.000028491 2 6 0.000002584 0.000003135 0.000009377 3 6 -0.000013972 -0.000019736 0.000008890 4 6 0.000054337 0.000013779 -0.000048275 5 6 -0.000034793 0.000074335 0.000018126 6 6 -0.000006250 -0.000132851 -0.000008884 7 6 -0.000040624 0.000298185 -0.000020616 8 6 -0.000050141 0.000074085 0.000061124 9 6 0.000075550 -0.000020838 -0.000000397 10 6 -0.000026598 0.000026322 0.000031545 11 1 0.000006229 -0.000002173 -0.000005968 12 6 -0.000031341 -0.000006570 -0.000032023 13 6 -0.000011468 0.000004963 0.000036394 14 6 0.000023118 -0.000014737 0.000001843 15 6 0.000032275 -0.000013028 -0.000005222 16 1 0.000132296 -0.000044697 0.000029688 17 1 -0.000005355 0.000008722 0.000000013 18 1 0.000004140 -0.000000738 -0.000008866 19 1 0.000001930 -0.000008906 0.000000969 20 6 0.000125391 -0.000485375 0.000022481 21 8 -0.000152552 0.000209126 0.000103886 22 1 -0.000138864 0.000119013 -0.000125468 23 1 0.000054769 -0.000056487 -0.000027552 24 1 0.000003072 0.000001534 0.000000506 25 1 0.000003451 0.000002852 -0.000007288 26 1 -0.000003667 0.000006442 -0.000005792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485375 RMS 0.000084481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244382 RMS 0.000062249 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.94D-04 DEPred=-2.91D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.6864D+00 3.8298D-01 Trust test= 1.01D+00 RLast= 1.28D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01087 0.01352 0.01432 0.01642 0.01704 Eigenvalues --- 0.01823 0.01888 0.02016 0.02060 0.02085 Eigenvalues --- 0.02110 0.02156 0.02177 0.02208 0.02238 Eigenvalues --- 0.02406 0.02491 0.02536 0.02607 0.02644 Eigenvalues --- 0.02783 0.04412 0.12457 0.13162 0.13967 Eigenvalues --- 0.14329 0.14943 0.15234 0.15502 0.15780 Eigenvalues --- 0.15981 0.16004 0.19426 0.20621 0.21185 Eigenvalues --- 0.21486 0.22214 0.22301 0.22925 0.24077 Eigenvalues --- 0.24664 0.24750 0.28612 0.30333 0.32249 Eigenvalues --- 0.32913 0.33619 0.35009 0.35137 0.35144 Eigenvalues --- 0.35189 0.35199 0.35261 0.35283 0.35590 Eigenvalues --- 0.36010 0.37303 0.37792 0.38254 0.39202 Eigenvalues --- 0.40593 0.41839 0.43886 0.45830 0.47949 Eigenvalues --- 0.48862 0.49785 0.50298 0.50590 0.69273 Eigenvalues --- 0.864701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.78656781D-06 EMin= 1.08709609D-02 Quartic linear search produced a step of 0.04075. Iteration 1 RMS(Cart)= 0.00265766 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70007 0.00001 -0.00001 0.00007 0.00006 2.70013 R2 2.73051 -0.00002 -0.00001 -0.00007 -0.00007 2.73044 R3 2.63979 0.00006 -0.00004 0.00010 0.00006 2.63985 R4 2.58569 0.00004 -0.00000 0.00002 0.00002 2.58570 R5 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05479 R6 2.68509 0.00005 -0.00003 0.00015 0.00012 2.68521 R7 2.05306 -0.00001 0.00000 -0.00002 -0.00002 2.05304 R8 2.59602 -0.00005 0.00002 -0.00015 -0.00012 2.59590 R9 2.05389 0.00000 0.00000 0.00000 0.00001 2.05390 R10 2.70471 -0.00001 0.00000 0.00006 0.00006 2.70477 R11 2.04069 0.00006 -0.00003 0.00013 0.00010 2.04079 R12 2.69993 -0.00013 0.00010 -0.00023 -0.00012 2.69981 R13 2.70192 -0.00024 0.00014 -0.00037 -0.00023 2.70170 R14 2.79674 -0.00014 -0.00005 -0.00012 -0.00016 2.79658 R15 2.73179 -0.00009 0.00005 -0.00025 -0.00020 2.73159 R16 2.70986 -0.00010 0.00003 -0.00005 -0.00002 2.70984 R17 2.63908 0.00006 -0.00004 0.00012 0.00008 2.63916 R18 2.70102 0.00003 0.00000 0.00011 0.00011 2.70113 R19 2.05690 -0.00001 0.00000 -0.00003 -0.00003 2.05687 R20 2.58432 0.00003 -0.00002 -0.00000 -0.00003 2.58429 R21 2.05470 -0.00000 -0.00000 -0.00000 -0.00000 2.05470 R22 2.68530 0.00006 -0.00003 0.00014 0.00011 2.68542 R23 2.05245 0.00000 -0.00000 0.00001 0.00001 2.05246 R24 2.59361 -0.00001 0.00000 -0.00007 -0.00007 2.59355 R25 2.05350 0.00000 0.00000 -0.00000 0.00000 2.05350 R26 2.04507 0.00009 -0.00003 0.00016 0.00013 2.04519 R27 2.31073 -0.00007 0.00003 -0.00013 -0.00010 2.31063 R28 2.08781 0.00010 -0.00008 0.00020 0.00012 2.08793 A1 2.09561 -0.00006 0.00007 -0.00022 -0.00015 2.09547 A2 2.10091 0.00007 -0.00007 0.00016 0.00009 2.10101 A3 2.08665 -0.00001 -0.00001 0.00006 0.00005 2.08671 A4 2.10917 -0.00001 -0.00000 0.00002 0.00002 2.10919 A5 2.06363 -0.00000 -0.00000 -0.00007 -0.00007 2.06356 A6 2.11038 0.00001 0.00001 0.00005 0.00005 2.11043 A7 2.08482 0.00003 -0.00004 0.00013 0.00009 2.08491 A8 2.10442 -0.00001 0.00002 -0.00001 0.00000 2.10442 A9 2.09395 -0.00002 0.00002 -0.00011 -0.00009 2.09385 A10 2.12075 -0.00002 0.00003 -0.00015 -0.00011 2.12064 A11 2.08171 0.00001 -0.00000 0.00002 0.00002 2.08173 A12 2.08072 0.00001 -0.00003 0.00013 0.00010 2.08082 A13 2.11332 -0.00002 0.00002 -0.00002 0.00001 2.11333 A14 2.10187 0.00001 0.00000 -0.00003 -0.00003 2.10183 A15 2.06795 0.00001 -0.00003 0.00007 0.00004 2.06799 A16 2.04269 0.00008 -0.00008 0.00024 0.00015 2.04284 A17 2.07952 -0.00003 0.00007 -0.00010 -0.00004 2.07948 A18 2.16090 -0.00006 0.00002 -0.00012 -0.00011 2.16079 A19 2.09903 0.00008 -0.00010 0.00018 0.00008 2.09911 A20 2.11956 0.00004 0.00006 -0.00008 -0.00002 2.11954 A21 2.06373 -0.00011 0.00003 -0.00007 -0.00004 2.06369 A22 2.08185 0.00005 -0.00000 0.00012 0.00012 2.08197 A23 2.17057 -0.00021 0.00016 -0.00062 -0.00046 2.17011 A24 2.03051 0.00016 -0.00015 0.00052 0.00037 2.03088 A25 2.08340 -0.00004 0.00004 -0.00007 -0.00003 2.08337 A26 2.09905 -0.00007 0.00009 -0.00027 -0.00018 2.09887 A27 2.10071 0.00011 -0.00012 0.00034 0.00021 2.10092 A28 2.13503 -0.00005 0.00002 -0.00010 -0.00009 2.13494 A29 2.07458 0.00003 -0.00000 0.00007 0.00007 2.07465 A30 2.07354 0.00002 -0.00001 0.00004 0.00002 2.07356 A31 2.11300 -0.00003 0.00002 -0.00007 -0.00006 2.11294 A32 2.06134 0.00001 -0.00003 0.00007 0.00005 2.06138 A33 2.10883 0.00001 0.00001 0.00000 0.00001 2.10884 A34 2.08176 0.00003 -0.00006 0.00022 0.00016 2.08192 A35 2.10725 -0.00001 0.00003 -0.00000 0.00002 2.10728 A36 2.09410 -0.00002 0.00004 -0.00021 -0.00017 2.09393 A37 2.11720 -0.00002 0.00004 -0.00011 -0.00007 2.11713 A38 2.08394 0.00001 0.00000 -0.00007 -0.00007 2.08387 A39 2.08201 0.00002 -0.00004 0.00019 0.00014 2.08215 A40 2.12432 -0.00007 0.00007 -0.00024 -0.00017 2.12416 A41 2.10151 -0.00007 0.00010 -0.00047 -0.00037 2.10114 A42 2.05710 0.00013 -0.00017 0.00073 0.00056 2.05766 A43 2.22465 -0.00021 0.00021 -0.00109 -0.00092 2.22373 A44 2.00184 -0.00000 0.00015 0.00014 0.00025 2.00209 A45 2.05626 0.00022 -0.00015 0.00098 0.00079 2.05704 D1 0.00129 -0.00001 -0.00000 -0.00035 -0.00035 0.00095 D2 -3.14078 -0.00001 0.00001 -0.00039 -0.00037 -3.14116 D3 3.13891 -0.00000 -0.00007 0.00010 0.00003 3.13894 D4 -0.00317 -0.00000 -0.00006 0.00006 0.00000 -0.00316 D5 0.00012 0.00000 0.00003 0.00045 0.00049 0.00060 D6 3.12862 0.00002 0.00018 0.00099 0.00117 3.12979 D7 -3.13754 0.00000 0.00010 0.00001 0.00012 -3.13742 D8 -0.00903 0.00001 0.00025 0.00055 0.00080 -0.00823 D9 3.12791 0.00002 0.00012 0.00062 0.00074 3.12865 D10 -0.00481 -0.00001 -0.00002 -0.00002 -0.00005 -0.00485 D11 -0.01763 0.00002 0.00005 0.00106 0.00111 -0.01652 D12 3.13283 -0.00000 -0.00009 0.00042 0.00033 3.13316 D13 -0.00158 0.00000 -0.00001 -0.00004 -0.00004 -0.00163 D14 3.14002 0.00000 0.00001 -0.00007 -0.00006 3.13996 D15 3.14051 0.00000 -0.00002 0.00000 -0.00002 3.14049 D16 -0.00107 0.00000 -0.00000 -0.00003 -0.00003 -0.00111 D17 0.00046 0.00000 -0.00002 0.00031 0.00029 0.00075 D18 3.13964 0.00000 -0.00000 0.00055 0.00055 3.14019 D19 -3.14114 0.00000 -0.00004 0.00035 0.00031 -3.14084 D20 -0.00196 0.00001 -0.00002 0.00058 0.00056 -0.00140 D21 0.00098 -0.00000 0.00005 -0.00019 -0.00014 0.00084 D22 3.13154 0.00002 0.00013 0.00113 0.00126 3.13280 D23 -3.13820 -0.00001 0.00004 -0.00042 -0.00039 -3.13859 D24 -0.00764 0.00002 0.00011 0.00090 0.00101 -0.00663 D25 -0.00123 -0.00000 -0.00006 -0.00019 -0.00025 -0.00148 D26 -3.12906 -0.00001 -0.00021 -0.00076 -0.00097 -3.13003 D27 -3.13200 -0.00003 -0.00013 -0.00149 -0.00162 -3.13362 D28 0.02335 -0.00004 -0.00029 -0.00205 -0.00234 0.02101 D29 0.04004 -0.00004 -0.00044 -0.00205 -0.00248 0.03755 D30 -3.05627 -0.00000 -0.00010 -0.00269 -0.00279 -3.05906 D31 -3.11559 -0.00002 -0.00028 -0.00147 -0.00175 -3.11734 D32 0.07129 0.00001 0.00006 -0.00211 -0.00206 0.06923 D33 -0.04476 0.00003 0.00033 0.00197 0.00230 -0.04246 D34 3.07201 0.00006 0.00047 0.00326 0.00373 3.07573 D35 3.05297 0.00000 0.00000 0.00259 0.00260 3.05557 D36 -0.11344 0.00004 0.00014 0.00389 0.00402 -0.10942 D37 -0.20944 -0.00019 -0.00000 0.00000 0.00000 -0.20944 D38 2.89928 0.00014 0.00340 0.00126 0.00466 2.90394 D39 2.97655 -0.00016 0.00034 -0.00064 -0.00030 2.97625 D40 -0.19791 0.00017 0.00373 0.00063 0.00436 -0.19355 D41 0.01848 -0.00000 -0.00003 -0.00040 -0.00043 0.01805 D42 -3.13101 0.00000 0.00003 -0.00021 -0.00018 -3.13118 D43 -3.10025 -0.00003 -0.00016 -0.00158 -0.00173 -3.10198 D44 0.03345 -0.00002 -0.00010 -0.00138 -0.00148 0.03197 D45 3.13528 -0.00001 -0.00000 -0.00011 -0.00011 3.13516 D46 -0.03106 0.00001 0.00005 0.00116 0.00121 -0.02985 D47 -0.03048 0.00002 0.00013 0.00114 0.00127 -0.02920 D48 3.08637 0.00004 0.00018 0.00241 0.00260 3.08897 D49 0.01286 -0.00002 -0.00016 -0.00113 -0.00129 0.01157 D50 -3.13759 -0.00000 -0.00002 -0.00049 -0.00051 -3.13810 D51 -3.12083 -0.00003 -0.00022 -0.00132 -0.00155 -3.12237 D52 0.01190 -0.00001 -0.00008 -0.00068 -0.00076 0.01114 D53 -0.01413 0.00001 0.00001 0.00062 0.00063 -0.01350 D54 3.13542 0.00000 -0.00003 0.00020 0.00017 3.13559 D55 3.11949 0.00001 0.00007 0.00082 0.00089 3.12037 D56 -0.01415 0.00001 0.00003 0.00039 0.00042 -0.01373 D57 -0.00997 0.00001 0.00004 0.00046 0.00050 -0.00947 D58 -3.13908 -0.00000 -0.00001 -0.00018 -0.00019 -3.13927 D59 3.12344 0.00002 0.00009 0.00089 0.00098 3.12443 D60 -0.00566 0.00000 0.00003 0.00026 0.00029 -0.00538 D61 0.01353 -0.00001 -0.00001 -0.00072 -0.00074 0.01280 D62 -3.11808 -0.00001 -0.00006 -0.00089 -0.00095 -3.11903 D63 -3.14045 0.00000 0.00004 -0.00009 -0.00005 -3.14049 D64 0.01112 0.00000 -0.00001 -0.00025 -0.00026 0.01086 D65 0.00766 -0.00001 -0.00008 -0.00012 -0.00020 0.00746 D66 -3.10979 -0.00002 -0.00013 -0.00135 -0.00148 -3.11127 D67 3.13929 -0.00001 -0.00002 0.00004 0.00002 3.13930 D68 0.02183 -0.00002 -0.00008 -0.00118 -0.00126 0.02057 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.017412 0.001800 NO RMS Displacement 0.002658 0.001200 NO Predicted change in Energy=-1.801422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003393 0.058508 -0.000631 2 6 0 -0.007711 0.133569 1.426235 3 6 0 1.161252 0.262886 2.125545 4 6 0 2.394039 0.321053 1.421303 5 6 0 2.441467 0.251267 0.050204 6 6 0 1.245543 0.117736 -0.724755 7 6 0 1.228278 0.026264 -2.150394 8 6 0 -0.013777 -0.075741 -2.851013 9 6 0 -1.246709 -0.138618 -2.099096 10 6 0 -1.202411 -0.076642 -0.704590 11 1 0 -2.136008 -0.128105 -0.147394 12 6 0 -2.499283 -0.253640 -2.778028 13 6 0 -2.560872 -0.290655 -4.143687 14 6 0 -1.358828 -0.201547 -4.896392 15 6 0 -0.137534 -0.094156 -4.279532 16 1 0 0.739852 -0.000960 -4.906282 17 1 0 -1.407416 -0.209493 -5.981943 18 1 0 -3.515716 -0.375998 -4.654211 19 1 0 -3.404552 -0.303884 -2.177875 20 6 0 2.481467 -0.022694 -2.936002 21 8 0 3.615570 0.206325 -2.540479 22 1 0 2.354021 -0.327254 -3.990406 23 1 0 3.387540 0.305332 -0.467769 24 1 0 3.320695 0.425121 1.979676 25 1 0 1.152689 0.321070 3.210374 26 1 0 -0.964314 0.085676 1.940958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428845 0.000000 3 C 2.432857 1.368295 0.000000 4 C 2.799733 2.409061 1.420951 0.000000 5 C 2.452974 2.811723 2.438467 1.373692 0.000000 6 C 1.444889 2.489508 2.855237 2.442529 1.431303 7 C 2.477808 3.785691 4.283006 3.768676 2.522913 8 C 2.853561 4.282370 5.124597 4.920133 3.814738 9 C 2.447090 3.746620 4.879249 5.085229 4.286508 10 C 1.396950 2.451920 3.702951 4.196669 3.735651 11 H 2.145789 2.659780 4.023810 4.814963 4.597417 12 C 3.747111 4.902417 6.140956 6.473736 5.715317 13 C 4.881345 6.141875 7.311900 7.476258 6.550252 14 C 5.086581 6.474058 7.474897 7.366844 6.254287 15 C 4.283724 5.711784 6.545176 6.251462 5.051453 16 H 4.961991 6.377908 7.049381 6.548157 5.246510 17 H 6.149732 7.547050 8.517779 8.339100 7.170287 18 H 5.846454 7.038294 8.261192 8.504290 7.616628 19 H 4.054578 4.971871 6.299779 6.853341 6.280802 20 C 3.846755 5.024891 5.238680 4.371717 2.999013 21 O 4.423750 5.372920 5.272442 4.147411 2.844675 22 H 4.650217 5.927068 6.259059 5.450550 4.082752 23 H 3.431846 3.891591 3.418104 2.134452 1.079941 24 H 3.886590 3.386678 2.170436 1.086877 2.127470 25 H 3.422867 2.136549 1.086423 2.177550 3.413575 26 H 2.166535 1.087347 2.140913 3.406461 3.898938 6 7 8 9 10 6 C 0.000000 7 C 1.428675 0.000000 8 C 2.478769 1.429676 0.000000 9 C 2.857595 2.481003 1.445494 0.000000 10 C 2.455741 2.830050 2.453565 1.396585 0.000000 11 H 3.439283 3.918451 3.437464 2.144785 1.088448 12 C 4.286907 3.790380 2.492933 1.429378 2.452010 13 C 5.132706 4.293170 2.864417 2.435260 3.703863 14 C 4.928209 3.779619 2.451237 2.800249 4.196578 15 C 3.820240 2.532423 1.433987 2.446742 3.730211 16 H 4.213666 2.798967 2.190360 3.441753 4.629506 17 H 5.897737 4.656525 3.429700 3.886818 5.283004 18 H 6.193060 5.379256 3.950348 3.425399 4.586993 19 H 4.890062 4.644660 3.464465 2.165596 2.659254 20 C 2.537093 1.479885 2.497255 3.822715 4.307327 21 O 2.986926 2.425644 3.653512 4.894442 5.163670 22 H 3.477243 2.185845 2.639687 4.071596 4.848464 23 H 2.165500 2.751640 4.170615 4.933010 4.611902 24 H 3.422673 4.647018 5.891106 6.149420 5.283516 25 H 3.941473 5.369401 6.185348 5.844562 4.586024 26 H 3.462733 4.642214 4.888002 4.056117 2.661196 11 12 13 14 15 11 H 0.000000 12 C 2.658564 0.000000 13 C 4.022100 1.367548 0.000000 14 C 4.812731 2.406411 1.421061 0.000000 15 C 4.590164 2.803178 2.435084 1.372446 0.000000 16 H 5.561811 3.883980 3.400037 2.108267 1.082270 17 H 5.880428 3.385143 2.171689 1.086667 2.126995 18 H 4.719793 2.137328 1.086115 2.177441 3.410562 19 H 2.400616 1.087300 2.139250 3.403791 3.890290 20 C 5.395231 4.988603 5.191868 4.315436 2.944376 21 O 6.238537 6.136727 6.400445 5.519177 4.147334 22 H 5.913439 5.002983 4.917419 3.823855 2.519083 23 H 5.549783 6.348578 7.017919 6.511347 5.207233 24 H 5.882694 7.547755 8.520607 8.340921 7.169845 25 H 4.721429 7.037625 8.261172 8.502970 7.611556 26 H 2.404117 4.973941 6.301866 6.854742 6.277770 16 17 18 19 20 16 H 0.000000 17 H 2.410662 0.000000 18 H 4.279492 2.497103 0.000000 19 H 4.971122 4.297487 2.479879 0.000000 20 C 2.629772 4.943285 6.248462 5.941301 0.000000 21 O 3.729577 6.103029 7.460711 7.047972 1.222733 22 H 1.884367 4.257758 5.907354 6.037134 1.104884 23 H 5.177303 7.325488 8.102189 7.030514 2.649668 24 H 7.366052 9.281441 9.559643 7.940128 5.006868 25 H 8.133526 9.556900 9.172329 7.084649 6.297759 26 H 7.056655 7.940769 7.086540 4.803259 5.972427 21 22 23 24 25 21 O 0.000000 22 H 1.994618 0.000000 23 H 2.087565 3.725225 0.000000 24 H 4.535044 6.094457 2.451286 0.000000 25 H 6.257097 7.329036 4.303899 2.495134 0.000000 26 H 6.408835 6.809034 4.978840 4.298607 2.479624 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9707464 0.4417479 0.3037543 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3424363970 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000172 -0.000165 0.000173 Rot= 1.000000 -0.000090 -0.000009 -0.000166 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.845691020 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002971 0.000010268 0.000007282 2 6 -0.000002441 -0.000000600 -0.000006776 3 6 0.000008184 0.000006488 -0.000002538 4 6 -0.000013028 -0.000003901 0.000009513 5 6 0.000004216 -0.000021897 -0.000005407 6 6 0.000018304 -0.000037067 -0.000006303 7 6 -0.000023609 0.000076750 -0.000011587 8 6 0.000009107 -0.000014482 0.000000172 9 6 -0.000001863 0.000011477 0.000011065 10 6 0.000000786 -0.000006993 -0.000010768 11 1 -0.000000681 -0.000000615 0.000001336 12 6 -0.000001314 0.000002836 -0.000005820 13 6 -0.000000798 -0.000004284 0.000006900 14 6 0.000010940 0.000006786 0.000000946 15 6 -0.000013412 -0.000006508 -0.000012183 16 1 -0.000021095 -0.000008077 -0.000003332 17 1 0.000000226 -0.000001860 -0.000000310 18 1 0.000000190 0.000001298 -0.000000008 19 1 0.000000623 0.000000491 0.000001568 20 6 0.000010548 -0.000052471 0.000033054 21 8 0.000003753 0.000029946 -0.000029004 22 1 0.000023521 0.000002488 0.000013925 23 1 -0.000007620 0.000012281 0.000004890 24 1 -0.000000509 0.000000615 -0.000001298 25 1 -0.000003459 -0.000001797 0.000001446 26 1 0.000002400 -0.000001172 0.000003238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076750 RMS 0.000015232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042305 RMS 0.000010577 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.82D-06 DEPred=-1.80D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.6864D+00 3.7038D-02 Trust test= 1.01D+00 RLast= 1.23D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00970 0.01312 0.01417 0.01647 0.01711 Eigenvalues --- 0.01822 0.01887 0.02018 0.02059 0.02086 Eigenvalues --- 0.02103 0.02156 0.02179 0.02209 0.02240 Eigenvalues --- 0.02413 0.02489 0.02538 0.02607 0.02658 Eigenvalues --- 0.02782 0.04454 0.12469 0.13270 0.13996 Eigenvalues --- 0.14383 0.14962 0.15236 0.15509 0.15785 Eigenvalues --- 0.15986 0.16006 0.19459 0.20621 0.21286 Eigenvalues --- 0.21486 0.22215 0.22305 0.22972 0.24210 Eigenvalues --- 0.24695 0.25327 0.28616 0.30384 0.32279 Eigenvalues --- 0.32984 0.33623 0.35010 0.35137 0.35145 Eigenvalues --- 0.35189 0.35199 0.35262 0.35283 0.35599 Eigenvalues --- 0.36068 0.37308 0.37793 0.38261 0.39231 Eigenvalues --- 0.40594 0.41839 0.43980 0.46008 0.48485 Eigenvalues --- 0.48862 0.49795 0.50346 0.52267 0.69214 Eigenvalues --- 0.864751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.13713533D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16062 -0.16062 Iteration 1 RMS(Cart)= 0.00065489 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70013 -0.00000 0.00001 -0.00003 -0.00002 2.70011 R2 2.73044 0.00000 -0.00001 0.00004 0.00002 2.73047 R3 2.63985 -0.00001 0.00001 -0.00003 -0.00002 2.63983 R4 2.58570 -0.00001 0.00000 -0.00001 -0.00001 2.58570 R5 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R6 2.68521 -0.00001 0.00002 -0.00006 -0.00004 2.68517 R7 2.05304 0.00000 -0.00000 0.00001 0.00000 2.05304 R8 2.59590 0.00001 -0.00002 0.00004 0.00002 2.59592 R9 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R10 2.70477 -0.00000 0.00001 -0.00001 0.00000 2.70477 R11 2.04079 -0.00001 0.00002 -0.00004 -0.00003 2.04077 R12 2.69981 0.00001 -0.00002 0.00005 0.00003 2.69984 R13 2.70170 0.00003 -0.00004 0.00007 0.00003 2.70172 R14 2.79658 0.00002 -0.00003 0.00008 0.00005 2.79663 R15 2.73159 0.00001 -0.00003 0.00008 0.00004 2.73163 R16 2.70984 0.00002 -0.00000 0.00003 0.00003 2.70987 R17 2.63916 -0.00002 0.00001 -0.00005 -0.00004 2.63912 R18 2.70113 -0.00000 0.00002 -0.00002 0.00000 2.70113 R19 2.05687 0.00000 -0.00001 0.00001 0.00000 2.05687 R20 2.58429 -0.00001 -0.00000 -0.00002 -0.00003 2.58426 R21 2.05470 0.00000 -0.00000 0.00000 0.00000 2.05470 R22 2.68542 -0.00000 0.00002 -0.00002 0.00000 2.68542 R23 2.05246 -0.00000 0.00000 -0.00000 -0.00000 2.05246 R24 2.59355 -0.00001 -0.00001 -0.00001 -0.00002 2.59353 R25 2.05350 0.00000 0.00000 -0.00000 -0.00000 2.05350 R26 2.04519 -0.00002 0.00002 -0.00004 -0.00002 2.04517 R27 2.31063 -0.00000 -0.00002 0.00001 -0.00000 2.31063 R28 2.08793 -0.00002 0.00002 -0.00009 -0.00007 2.08786 A1 2.09547 0.00001 -0.00002 0.00007 0.00005 2.09551 A2 2.10101 -0.00001 0.00002 -0.00006 -0.00005 2.10096 A3 2.08671 0.00000 0.00001 -0.00001 0.00000 2.08671 A4 2.10919 0.00000 0.00000 0.00001 0.00001 2.10920 A5 2.06356 0.00000 -0.00001 0.00003 0.00002 2.06358 A6 2.11043 -0.00000 0.00001 -0.00004 -0.00003 2.11041 A7 2.08491 -0.00000 0.00001 -0.00005 -0.00003 2.08487 A8 2.10442 -0.00000 0.00000 -0.00002 -0.00002 2.10440 A9 2.09385 0.00001 -0.00001 0.00007 0.00006 2.09391 A10 2.12064 0.00000 -0.00002 0.00005 0.00003 2.12067 A11 2.08173 -0.00000 0.00000 0.00001 0.00002 2.08174 A12 2.08082 -0.00000 0.00002 -0.00006 -0.00004 2.08078 A13 2.11333 0.00000 0.00000 0.00002 0.00002 2.11335 A14 2.10183 -0.00000 -0.00001 -0.00006 -0.00006 2.10177 A15 2.06799 0.00000 0.00001 0.00003 0.00004 2.06802 A16 2.04284 -0.00001 0.00002 -0.00009 -0.00007 2.04277 A17 2.07948 0.00000 -0.00001 0.00001 0.00001 2.07949 A18 2.16079 0.00001 -0.00002 0.00008 0.00006 2.16085 A19 2.09911 -0.00001 0.00001 -0.00001 0.00000 2.09912 A20 2.11954 -0.00004 -0.00000 -0.00019 -0.00020 2.11934 A21 2.06369 0.00004 -0.00001 0.00020 0.00019 2.06388 A22 2.08197 -0.00001 0.00002 -0.00004 -0.00002 2.08195 A23 2.17011 0.00004 -0.00007 0.00020 0.00013 2.17024 A24 2.03088 -0.00002 0.00006 -0.00016 -0.00010 2.03078 A25 2.08337 0.00001 -0.00000 0.00004 0.00003 2.08340 A26 2.09887 0.00001 -0.00003 0.00009 0.00006 2.09893 A27 2.10092 -0.00002 0.00003 -0.00012 -0.00009 2.10083 A28 2.13494 0.00000 -0.00001 0.00002 0.00001 2.13495 A29 2.07465 -0.00000 0.00001 -0.00001 -0.00000 2.07465 A30 2.07356 -0.00000 0.00000 -0.00001 -0.00000 2.07356 A31 2.11294 0.00000 -0.00001 0.00002 0.00001 2.11295 A32 2.06138 -0.00000 0.00001 -0.00004 -0.00003 2.06135 A33 2.10884 0.00000 0.00000 0.00001 0.00002 2.10886 A34 2.08192 -0.00000 0.00002 -0.00007 -0.00004 2.08187 A35 2.10728 0.00000 0.00000 0.00001 0.00001 2.10729 A36 2.09393 0.00000 -0.00003 0.00006 0.00003 2.09396 A37 2.11713 0.00000 -0.00001 0.00004 0.00002 2.11715 A38 2.08387 -0.00000 -0.00001 0.00002 0.00001 2.08388 A39 2.08215 -0.00000 0.00002 -0.00006 -0.00003 2.08212 A40 2.12416 0.00001 -0.00003 0.00008 0.00006 2.12421 A41 2.10114 0.00001 -0.00006 0.00015 0.00009 2.10123 A42 2.05766 -0.00002 0.00009 -0.00023 -0.00014 2.05752 A43 2.22373 0.00002 -0.00015 0.00012 -0.00003 2.22370 A44 2.00209 0.00001 0.00004 0.00015 0.00019 2.00227 A45 2.05704 -0.00003 0.00013 -0.00028 -0.00015 2.05689 D1 0.00095 0.00000 -0.00006 0.00002 -0.00004 0.00091 D2 -3.14116 0.00000 -0.00006 0.00008 0.00002 -3.14114 D3 3.13894 -0.00000 0.00000 -0.00009 -0.00009 3.13885 D4 -0.00316 -0.00000 0.00000 -0.00003 -0.00003 -0.00319 D5 0.00060 0.00000 0.00008 -0.00010 -0.00002 0.00059 D6 3.12979 0.00000 0.00019 -0.00016 0.00003 3.12982 D7 -3.13742 0.00000 0.00002 0.00001 0.00003 -3.13739 D8 -0.00823 0.00000 0.00013 -0.00005 0.00008 -0.00816 D9 3.12865 0.00000 0.00012 0.00019 0.00031 3.12896 D10 -0.00485 0.00000 -0.00001 0.00021 0.00021 -0.00465 D11 -0.01652 0.00000 0.00018 0.00009 0.00026 -0.01626 D12 3.13316 0.00000 0.00005 0.00010 0.00016 3.13331 D13 -0.00163 -0.00000 -0.00001 0.00005 0.00004 -0.00158 D14 3.13996 0.00000 -0.00001 0.00008 0.00007 3.14003 D15 3.14049 -0.00000 -0.00000 -0.00002 -0.00002 3.14047 D16 -0.00111 -0.00000 -0.00001 0.00001 0.00001 -0.00110 D17 0.00075 0.00000 0.00005 -0.00004 0.00001 0.00076 D18 3.14019 -0.00000 0.00009 -0.00013 -0.00004 3.14015 D19 -3.14084 -0.00000 0.00005 -0.00007 -0.00002 -3.14085 D20 -0.00140 -0.00000 0.00009 -0.00015 -0.00006 -0.00146 D21 0.00084 -0.00000 -0.00002 -0.00005 -0.00007 0.00077 D22 3.13280 -0.00001 0.00020 -0.00044 -0.00024 3.13257 D23 -3.13859 0.00000 -0.00006 0.00004 -0.00002 -3.13861 D24 -0.00663 -0.00000 0.00016 -0.00035 -0.00019 -0.00682 D25 -0.00148 0.00000 -0.00004 0.00011 0.00007 -0.00141 D26 -3.13003 -0.00000 -0.00016 0.00018 0.00002 -3.13000 D27 -3.13362 0.00001 -0.00026 0.00050 0.00024 -3.13338 D28 0.02101 0.00001 -0.00038 0.00057 0.00019 0.02120 D29 0.03755 -0.00001 -0.00040 -0.00024 -0.00064 0.03691 D30 -3.05906 0.00000 -0.00045 -0.00018 -0.00063 -3.05969 D31 -3.11734 -0.00001 -0.00028 -0.00031 -0.00059 -3.11793 D32 0.06923 0.00000 -0.00033 -0.00025 -0.00058 0.06865 D33 -0.04246 0.00001 0.00037 0.00050 0.00087 -0.04159 D34 3.07573 0.00001 0.00060 0.00027 0.00087 3.07660 D35 3.05557 0.00000 0.00042 0.00043 0.00085 3.05642 D36 -0.10942 -0.00000 0.00065 0.00020 0.00084 -0.10858 D37 -0.20944 -0.00004 0.00000 0.00000 0.00000 -0.20944 D38 2.90394 -0.00001 0.00075 -0.00040 0.00035 2.90429 D39 2.97625 -0.00003 -0.00005 0.00007 0.00002 2.97627 D40 -0.19355 0.00000 0.00070 -0.00033 0.00037 -0.19318 D41 0.01805 -0.00001 -0.00007 -0.00046 -0.00053 0.01752 D42 -3.13118 -0.00001 -0.00003 -0.00032 -0.00035 -3.13153 D43 -3.10198 -0.00001 -0.00028 -0.00026 -0.00053 -3.10251 D44 0.03197 -0.00000 -0.00024 -0.00011 -0.00035 0.03162 D45 3.13516 0.00001 -0.00002 0.00031 0.00029 3.13546 D46 -0.02985 0.00001 0.00019 0.00029 0.00048 -0.02937 D47 -0.02920 0.00000 0.00020 0.00009 0.00029 -0.02891 D48 3.08897 0.00000 0.00042 0.00007 0.00048 3.08945 D49 0.01157 -0.00000 -0.00021 0.00017 -0.00003 0.01154 D50 -3.13810 0.00000 -0.00008 0.00016 0.00007 -3.13803 D51 -3.12237 -0.00000 -0.00025 0.00003 -0.00022 -3.12259 D52 0.01114 -0.00000 -0.00012 0.00001 -0.00011 0.01103 D53 -0.01350 0.00000 0.00010 0.00008 0.00018 -0.01332 D54 3.13559 0.00000 0.00003 0.00007 0.00010 3.13568 D55 3.12037 0.00000 0.00014 0.00022 0.00036 3.12074 D56 -0.01373 0.00000 0.00007 0.00021 0.00028 -0.01344 D57 -0.00947 0.00000 0.00008 -0.00001 0.00007 -0.00940 D58 -3.13927 -0.00000 -0.00003 0.00002 -0.00001 -3.13928 D59 3.12443 0.00000 0.00016 -0.00000 0.00016 3.12458 D60 -0.00538 0.00000 0.00005 0.00003 0.00008 -0.00530 D61 0.01280 -0.00000 -0.00012 -0.00002 -0.00014 0.01266 D62 -3.11903 -0.00000 -0.00015 -0.00010 -0.00025 -3.11928 D63 -3.14049 -0.00000 -0.00001 -0.00005 -0.00006 -3.14055 D64 0.01086 -0.00000 -0.00004 -0.00013 -0.00017 0.01069 D65 0.00746 -0.00000 -0.00003 -0.00002 -0.00005 0.00741 D66 -3.11127 -0.00000 -0.00024 -0.00000 -0.00024 -3.11151 D67 3.13930 0.00000 0.00000 0.00006 0.00006 3.13936 D68 0.02057 -0.00000 -0.00020 0.00007 -0.00013 0.02044 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003063 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-5.676665D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003364 0.058722 -0.000705 2 6 0 -0.007727 0.133529 1.426164 3 6 0 1.161229 0.262431 2.125557 4 6 0 2.394022 0.320466 1.421355 5 6 0 2.441493 0.250976 0.050235 6 6 0 1.245593 0.117812 -0.724828 7 6 0 1.228313 0.026624 -2.150503 8 6 0 -0.013736 -0.075752 -2.851110 9 6 0 -1.246693 -0.138201 -2.099155 10 6 0 -1.202399 -0.076108 -0.704677 11 1 0 -2.136018 -0.127320 -0.147490 12 6 0 -2.499336 -0.253150 -2.777975 13 6 0 -2.561027 -0.290711 -4.143600 14 6 0 -1.358970 -0.202339 -4.896371 15 6 0 -0.137632 -0.094962 -4.279621 16 1 0 0.739676 -0.002581 -4.906578 17 1 0 -1.407559 -0.210949 -5.981916 18 1 0 -3.515923 -0.376004 -4.654034 19 1 0 -3.404565 -0.302967 -2.177722 20 6 0 2.481671 -0.021655 -2.935932 21 8 0 3.615601 0.207756 -2.540148 22 1 0 2.354683 -0.325686 -3.990507 23 1 0 3.387600 0.305163 -0.467633 24 1 0 3.320699 0.424239 1.979747 25 1 0 1.152603 0.320357 3.210401 26 1 0 -0.964349 0.085728 1.940859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428835 0.000000 3 C 2.432851 1.368292 0.000000 4 C 2.799684 2.409018 1.420932 0.000000 5 C 2.452934 2.811700 2.438477 1.373701 0.000000 6 C 1.444901 2.489543 2.855298 2.442552 1.431304 7 C 2.477839 3.785732 4.283082 3.768738 2.522971 8 C 2.853594 4.282395 5.124658 4.920188 3.814800 9 C 2.447067 3.746565 4.879219 5.085192 4.286497 10 C 1.396940 2.451871 3.702913 4.196609 3.735616 11 H 2.145779 2.659709 4.023740 4.814878 4.597370 12 C 3.747048 4.902287 6.140861 6.473667 5.715305 13 C 4.881324 6.141791 7.311873 7.476281 6.550335 14 C 5.086586 6.474033 7.474950 7.366949 6.254432 15 C 4.283780 5.711836 6.545309 6.251639 5.051654 16 H 4.962203 6.378147 7.049742 6.548584 5.246948 17 H 6.149746 7.547042 8.517856 8.339236 7.170455 18 H 5.846412 7.038173 8.261126 8.504286 7.616696 19 H 4.054429 4.971623 6.299552 6.853149 6.280688 20 C 3.846741 5.024845 5.238601 4.371576 2.998855 21 O 4.423561 5.372676 5.272166 4.147103 2.844377 22 H 4.650449 5.927241 6.259109 5.450442 4.082606 23 H 3.431821 3.891551 3.418068 2.134410 1.079927 24 H 3.886540 3.386648 2.170427 1.086876 2.127449 25 H 3.422852 2.136533 1.086424 2.177569 3.413605 26 H 2.166540 1.087346 2.140892 3.406412 3.898914 6 7 8 9 10 6 C 0.000000 7 C 1.428692 0.000000 8 C 2.478800 1.429691 0.000000 9 C 2.857587 2.481020 1.445517 0.000000 10 C 2.455744 2.830076 2.453588 1.396563 0.000000 11 H 3.439288 3.918479 3.437485 2.144764 1.088450 12 C 4.286901 3.790430 2.492996 1.429379 2.451929 13 C 5.132762 4.293278 2.864513 2.435260 3.703798 14 C 4.928287 3.779715 2.451280 2.800203 4.196516 15 C 3.820358 2.532535 1.434003 2.446695 3.730189 16 H 4.213962 2.799209 2.190418 3.441755 4.629583 17 H 5.897819 4.656607 3.429719 3.886773 5.282947 18 H 6.193105 5.379364 3.950444 3.425400 4.586911 19 H 4.889982 4.644667 3.464506 2.165579 2.659109 20 C 2.536991 1.479911 2.497434 3.822889 4.307417 21 O 2.986706 2.425650 3.653650 4.894493 5.163590 22 H 3.477273 2.185966 2.640095 4.072134 4.848897 23 H 2.165513 2.751755 4.170749 4.933063 4.611904 24 H 3.422673 4.647057 5.891148 6.149378 5.283455 25 H 3.941535 5.369478 6.185399 5.844509 4.585963 26 H 3.462768 4.642252 4.888017 4.056055 2.661150 11 12 13 14 15 11 H 0.000000 12 C 2.658436 0.000000 13 C 4.021968 1.367534 0.000000 14 C 4.812619 2.406370 1.421061 0.000000 15 C 4.590109 2.803143 2.435090 1.372434 0.000000 16 H 5.561843 3.883933 3.399971 2.108157 1.082257 17 H 5.880321 3.385115 2.171695 1.086667 2.126964 18 H 4.719632 2.137321 1.086114 2.177461 3.410575 19 H 2.400398 1.087301 2.139248 3.403767 3.890256 20 C 5.395334 4.988885 5.192270 4.315842 2.944762 21 O 6.238446 6.136893 6.400802 5.519631 4.147791 22 H 5.913926 5.003699 4.918219 3.824530 2.519615 23 H 5.549765 6.348655 7.018118 6.511621 5.207554 24 H 5.882611 7.547687 8.520636 8.341037 7.170029 25 H 4.721321 7.037486 8.261101 8.502997 7.611677 26 H 2.404038 4.973773 6.301725 6.854664 6.277777 16 17 18 19 20 16 H 0.000000 17 H 2.410475 0.000000 18 H 4.279410 2.497142 0.000000 19 H 4.971079 4.297487 2.479890 0.000000 20 C 2.630277 4.943679 6.248887 5.941532 0.000000 21 O 3.730305 6.103542 7.461095 7.048044 1.222731 22 H 1.884630 4.258326 5.908200 6.037851 1.104848 23 H 5.177880 7.325793 8.102382 7.030487 2.649532 24 H 7.366500 9.281593 9.559647 7.939934 5.006665 25 H 8.133889 9.556956 9.172208 7.084362 6.297682 26 H 7.056834 7.940707 7.086349 4.802963 5.972410 21 22 23 24 25 21 O 0.000000 22 H 1.994497 0.000000 23 H 2.087293 3.724988 0.000000 24 H 4.534676 6.094219 2.451188 0.000000 25 H 6.256824 7.329082 4.303879 2.495183 0.000000 26 H 6.408608 6.809284 4.978800 4.298574 2.479571 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9707574 0.4417390 0.3037485 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3395622954 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000001 -0.000043 0.000011 Rot= 1.000000 -0.000027 -0.000000 -0.000047 Ang= -0.01 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) = -652.845691081 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001560 0.000000895 0.000003063 2 6 -0.000001987 -0.000000764 -0.000000760 3 6 0.000000280 0.000002886 0.000000435 4 6 -0.000003028 -0.000001427 0.000002888 5 6 -0.000000234 -0.000004973 0.000002900 6 6 -0.000001877 -0.000022248 0.000005465 7 6 -0.000000869 0.000040071 -0.000000572 8 6 -0.000000755 0.000001276 -0.000006173 9 6 0.000003075 0.000000393 0.000003642 10 6 0.000000946 -0.000000337 -0.000002047 11 1 0.000000274 0.000000051 0.000000823 12 6 -0.000000679 0.000001327 -0.000001602 13 6 0.000000731 -0.000000264 0.000001117 14 6 -0.000000505 0.000000457 -0.000000186 15 6 0.000006087 -0.000001750 -0.000005879 16 1 -0.000000459 -0.000003178 0.000002779 17 1 -0.000001094 -0.000001276 -0.000000533 18 1 0.000000814 0.000000486 -0.000001573 19 1 0.000000794 -0.000000259 0.000000224 20 6 -0.000007336 -0.000031496 0.000022213 21 8 0.000010481 0.000025604 -0.000022620 22 1 -0.000003812 -0.000007655 -0.000006575 23 1 -0.000003194 0.000003373 0.000001523 24 1 -0.000000122 -0.000000164 0.000000886 25 1 0.000000916 -0.000000129 0.000000436 26 1 -0.000000007 -0.000000896 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040071 RMS 0.000008282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039942 RMS 0.000007266 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 59 out of 61 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= -6.07D-08 DEPred=-5.68D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.72D-03 DXMaxT set to 1.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00721 0.01302 0.01471 0.01647 0.01707 Eigenvalues --- 0.01823 0.01890 0.02015 0.02060 0.02086 Eigenvalues --- 0.02101 0.02156 0.02177 0.02209 0.02239 Eigenvalues --- 0.02412 0.02489 0.02537 0.02607 0.02653 Eigenvalues --- 0.02785 0.04392 0.12498 0.13326 0.13997 Eigenvalues --- 0.14384 0.15068 0.15244 0.15520 0.15792 Eigenvalues --- 0.15995 0.16041 0.19664 0.20629 0.21330 Eigenvalues --- 0.21510 0.22223 0.22485 0.22896 0.24248 Eigenvalues --- 0.24678 0.25179 0.28624 0.30803 0.32558 Eigenvalues --- 0.32948 0.33677 0.35010 0.35139 0.35148 Eigenvalues --- 0.35190 0.35202 0.35276 0.35286 0.35816 Eigenvalues --- 0.36074 0.37432 0.38008 0.38417 0.39253 Eigenvalues --- 0.40595 0.41838 0.44007 0.46025 0.48512 Eigenvalues --- 0.48859 0.49848 0.50365 0.52859 0.76928 Eigenvalues --- 0.867201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.11395911D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40109 -0.40735 0.00626 Iteration 1 RMS(Cart)= 0.00026348 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70011 0.00000 -0.00001 0.00001 -0.00000 2.70011 R2 2.73047 0.00000 0.00001 -0.00001 -0.00000 2.73047 R3 2.63983 0.00000 -0.00001 0.00001 -0.00000 2.63983 R4 2.58570 -0.00000 -0.00000 0.00000 0.00000 2.58570 R5 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R6 2.68517 -0.00000 -0.00002 0.00001 -0.00000 2.68517 R7 2.05304 0.00000 0.00000 -0.00000 0.00000 2.05304 R8 2.59592 0.00000 0.00001 -0.00000 0.00000 2.59592 R9 2.05390 0.00000 -0.00000 0.00000 0.00000 2.05390 R10 2.70477 0.00000 0.00000 -0.00000 -0.00000 2.70477 R11 2.04077 -0.00000 -0.00001 0.00001 -0.00000 2.04077 R12 2.69984 0.00002 0.00001 -0.00001 0.00000 2.69984 R13 2.70172 -0.00000 0.00001 -0.00000 0.00001 2.70173 R14 2.79663 0.00000 0.00002 -0.00001 0.00001 2.79664 R15 2.73163 -0.00000 0.00002 -0.00002 -0.00000 2.73163 R16 2.70987 0.00000 0.00001 0.00000 0.00002 2.70989 R17 2.63912 -0.00000 -0.00002 0.00001 -0.00000 2.63912 R18 2.70113 0.00000 0.00000 0.00001 0.00001 2.70114 R19 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R20 2.58426 0.00000 -0.00001 0.00000 -0.00001 2.58426 R21 2.05470 -0.00000 0.00000 -0.00000 -0.00000 2.05470 R22 2.68542 -0.00000 -0.00000 0.00000 0.00000 2.68542 R23 2.05246 0.00000 -0.00000 0.00000 -0.00000 2.05246 R24 2.59353 0.00000 -0.00001 0.00000 -0.00000 2.59352 R25 2.05350 0.00000 -0.00000 0.00000 0.00000 2.05350 R26 2.04517 -0.00000 -0.00001 0.00000 -0.00001 2.04516 R27 2.31063 0.00001 -0.00000 0.00000 0.00000 2.31063 R28 2.08786 0.00001 -0.00003 0.00004 0.00001 2.08787 A1 2.09551 0.00000 0.00002 -0.00001 0.00001 2.09552 A2 2.10096 -0.00001 -0.00002 0.00002 -0.00000 2.10096 A3 2.08671 0.00000 -0.00000 -0.00000 -0.00001 2.08670 A4 2.10920 0.00000 0.00000 -0.00000 -0.00000 2.10920 A5 2.06358 0.00000 0.00001 -0.00001 0.00000 2.06359 A6 2.11041 -0.00000 -0.00001 0.00001 -0.00000 2.11040 A7 2.08487 -0.00000 -0.00001 0.00001 -0.00000 2.08487 A8 2.10440 0.00000 -0.00001 0.00001 0.00000 2.10440 A9 2.09391 -0.00000 0.00002 -0.00002 -0.00000 2.09391 A10 2.12067 0.00000 0.00001 -0.00001 0.00000 2.12067 A11 2.08174 -0.00000 0.00001 -0.00001 -0.00000 2.08174 A12 2.08078 -0.00000 -0.00002 0.00002 -0.00000 2.08078 A13 2.11335 0.00000 0.00001 -0.00001 0.00000 2.11335 A14 2.10177 -0.00000 -0.00002 0.00003 0.00000 2.10178 A15 2.06802 -0.00000 0.00002 -0.00002 -0.00001 2.06802 A16 2.04277 -0.00001 -0.00003 0.00002 -0.00001 2.04277 A17 2.07949 -0.00001 0.00000 -0.00000 0.00000 2.07949 A18 2.16085 0.00001 0.00003 -0.00002 0.00001 2.16086 A19 2.09912 0.00000 0.00000 0.00001 0.00001 2.09913 A20 2.11934 0.00004 -0.00008 0.00012 0.00004 2.11938 A21 2.06388 -0.00004 0.00008 -0.00012 -0.00004 2.06384 A22 2.08195 0.00000 -0.00001 -0.00000 -0.00001 2.08193 A23 2.17024 -0.00001 0.00005 -0.00004 0.00002 2.17026 A24 2.03078 0.00000 -0.00004 0.00004 -0.00000 2.03078 A25 2.08340 0.00000 0.00001 -0.00000 0.00001 2.08341 A26 2.09893 -0.00000 0.00002 -0.00002 0.00000 2.09893 A27 2.10083 0.00000 -0.00004 0.00002 -0.00001 2.10082 A28 2.13495 0.00000 0.00000 0.00000 0.00000 2.13495 A29 2.07465 -0.00000 -0.00000 -0.00000 -0.00001 2.07464 A30 2.07356 -0.00000 -0.00000 0.00000 0.00000 2.07356 A31 2.11295 0.00000 0.00001 -0.00000 0.00000 2.11296 A32 2.06135 -0.00000 -0.00001 0.00000 -0.00001 2.06134 A33 2.10886 0.00000 0.00001 0.00000 0.00001 2.10887 A34 2.08187 0.00000 -0.00002 0.00002 -0.00000 2.08187 A35 2.10729 0.00000 0.00000 0.00001 0.00001 2.10730 A36 2.09396 -0.00000 0.00001 -0.00003 -0.00001 2.09395 A37 2.11715 -0.00000 0.00001 -0.00001 0.00000 2.11715 A38 2.08388 -0.00000 0.00000 -0.00001 -0.00001 2.08387 A39 2.08212 0.00000 -0.00001 0.00002 0.00000 2.08212 A40 2.12421 -0.00000 0.00002 -0.00002 -0.00000 2.12421 A41 2.10123 -0.00000 0.00004 -0.00003 0.00001 2.10124 A42 2.05752 0.00000 -0.00006 0.00005 -0.00001 2.05751 A43 2.22370 0.00003 -0.00001 0.00006 0.00006 2.22376 A44 2.00227 -0.00002 0.00007 -0.00009 -0.00002 2.00225 A45 2.05689 -0.00001 -0.00006 0.00003 -0.00004 2.05686 D1 0.00091 -0.00000 -0.00001 0.00001 -0.00001 0.00090 D2 -3.14114 0.00000 0.00001 -0.00000 0.00001 -3.14113 D3 3.13885 -0.00000 -0.00004 0.00006 0.00002 3.13887 D4 -0.00319 0.00000 -0.00001 0.00005 0.00004 -0.00315 D5 0.00059 0.00000 -0.00001 -0.00000 -0.00001 0.00057 D6 3.12982 0.00000 0.00000 -0.00003 -0.00003 3.12979 D7 -3.13739 0.00000 0.00001 -0.00005 -0.00004 -3.13743 D8 -0.00816 0.00000 0.00003 -0.00008 -0.00006 -0.00822 D9 3.12896 0.00000 0.00012 -0.00000 0.00012 3.12908 D10 -0.00465 0.00000 0.00008 -0.00000 0.00008 -0.00457 D11 -0.01626 0.00000 0.00010 0.00005 0.00015 -0.01611 D12 3.13331 0.00000 0.00006 0.00005 0.00011 3.13342 D13 -0.00158 -0.00000 0.00002 -0.00001 0.00001 -0.00158 D14 3.14003 0.00000 0.00003 -0.00001 0.00002 3.14005 D15 3.14047 -0.00000 -0.00001 -0.00000 -0.00001 3.14046 D16 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D17 0.00076 0.00000 0.00000 0.00001 0.00001 0.00078 D18 3.14015 0.00000 -0.00002 0.00003 0.00001 3.14016 D19 -3.14085 0.00000 -0.00001 0.00001 0.00000 -3.14085 D20 -0.00146 -0.00000 -0.00003 0.00002 -0.00001 -0.00147 D21 0.00077 -0.00000 -0.00003 -0.00001 -0.00003 0.00074 D22 3.13257 -0.00000 -0.00010 0.00004 -0.00007 3.13250 D23 -3.13861 0.00000 -0.00001 -0.00002 -0.00003 -3.13864 D24 -0.00682 -0.00000 -0.00008 0.00002 -0.00006 -0.00688 D25 -0.00141 -0.00000 0.00003 0.00000 0.00003 -0.00137 D26 -3.13000 -0.00000 0.00002 0.00003 0.00005 -3.12996 D27 -3.13338 0.00000 0.00011 -0.00004 0.00006 -3.13332 D28 0.02120 0.00000 0.00009 -0.00001 0.00008 0.02129 D29 0.03691 -0.00001 -0.00024 0.00009 -0.00015 0.03676 D30 -3.05969 0.00000 -0.00023 -0.00008 -0.00032 -3.06000 D31 -3.11793 -0.00001 -0.00023 0.00006 -0.00017 -3.11810 D32 0.06865 0.00000 -0.00022 -0.00011 -0.00033 0.06832 D33 -0.04159 0.00001 0.00033 -0.00006 0.00027 -0.04132 D34 3.07660 0.00001 0.00032 -0.00001 0.00031 3.07691 D35 3.05642 0.00000 0.00032 0.00011 0.00043 3.05685 D36 -0.10858 0.00000 0.00031 0.00016 0.00047 -0.10810 D37 -0.20944 -0.00003 0.00000 0.00000 0.00000 -0.20944 D38 2.90429 -0.00001 0.00011 -0.00013 -0.00002 2.90428 D39 2.97627 -0.00002 0.00001 -0.00017 -0.00016 2.97611 D40 -0.19318 -0.00000 0.00012 -0.00030 -0.00018 -0.19336 D41 0.01752 -0.00000 -0.00021 0.00002 -0.00019 0.01733 D42 -3.13153 -0.00000 -0.00014 -0.00002 -0.00016 -3.13169 D43 -3.10251 -0.00000 -0.00020 -0.00002 -0.00023 -3.10274 D44 0.03162 -0.00000 -0.00013 -0.00006 -0.00020 0.03142 D45 3.13546 0.00000 0.00012 -0.00000 0.00011 3.13557 D46 -0.02937 0.00000 0.00019 0.00002 0.00020 -0.02917 D47 -0.02891 0.00000 0.00011 0.00004 0.00015 -0.02876 D48 3.08945 0.00000 0.00018 0.00006 0.00024 3.08969 D49 0.01154 -0.00000 -0.00001 -0.00002 -0.00002 0.01152 D50 -3.13803 0.00000 0.00003 -0.00002 0.00002 -3.13802 D51 -3.12259 -0.00000 -0.00008 0.00003 -0.00005 -3.12264 D52 0.01103 0.00000 -0.00004 0.00003 -0.00001 0.01102 D53 -0.01332 0.00000 0.00007 0.00003 0.00010 -0.01322 D54 3.13568 0.00000 0.00004 0.00002 0.00006 3.13574 D55 3.12074 0.00000 0.00014 -0.00001 0.00013 3.12087 D56 -0.01344 0.00000 0.00011 -0.00002 0.00009 -0.01335 D57 -0.00940 0.00000 0.00003 0.00003 0.00005 -0.00935 D58 -3.13928 -0.00000 -0.00000 0.00000 0.00000 -3.13928 D59 3.12458 0.00000 0.00006 0.00003 0.00009 3.12467 D60 -0.00530 0.00000 0.00003 0.00001 0.00004 -0.00526 D61 0.01266 -0.00000 -0.00005 -0.00005 -0.00010 0.01256 D62 -3.11928 -0.00000 -0.00009 -0.00004 -0.00013 -3.11942 D63 -3.14055 -0.00000 -0.00002 -0.00003 -0.00005 -3.14060 D64 0.01069 -0.00000 -0.00007 -0.00002 -0.00008 0.01061 D65 0.00741 0.00000 -0.00002 0.00001 -0.00001 0.00740 D66 -3.11151 -0.00000 -0.00009 -0.00001 -0.00010 -3.11160 D67 3.13936 0.00000 0.00002 0.00000 0.00003 3.13939 D68 0.02044 -0.00000 -0.00004 -0.00002 -0.00006 0.02038 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001390 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.053484D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4288 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4449 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3969 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4209 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3737 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4313 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0799 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4287 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4297 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4799 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4455 -DE/DX = 0.0 ! ! R16 R(8,15) 1.434 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3966 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4294 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3675 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4211 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0861 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3724 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0823 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2227 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1048 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0639 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.3763 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5594 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8481 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2346 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.9173 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4544 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5733 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.9723 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5052 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.275 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.2197 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.086 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.4227 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.489 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.0423 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.1458 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.8078 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2706 -DE/DX = 0.0 ! ! A20 A(6,7,20) 121.4292 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.2517 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.2867 -DE/DX = 0.0 ! ! A23 A(7,8,15) 124.3456 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.3551 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.37 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.2596 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.369 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3236 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8687 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8062 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0633 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.1068 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8286 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.2826 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.7388 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.9751 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.3038 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3973 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2966 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.7085 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.3915 -DE/DX = 0.0 ! ! A42 A(14,15,16) 117.8872 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.4087 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.7218 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.8514 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0519 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.9739 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.8429 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) -0.1829 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0336 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.3253 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -179.7591 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) -0.4674 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) 179.2764 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -0.2664 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.9316 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) 179.5257 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0908 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9104 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.9357 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.0631 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0437 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.9173 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.9575 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.0839 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0444 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 179.4828 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.8293 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.3909 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0806 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.3361 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) -179.5296 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 1.2149 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 2.1148 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) -175.3072 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -178.6445 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) 3.9335 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -2.383 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) 176.2762 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) 175.1198 -DE/DX = 0.0 ! ! D36 D(20,7,8,15) -6.221 -DE/DX = 0.0 ! ! D37 D(6,7,20,21) -12.0 -DE/DX = 0.0 ! ! D38 D(6,7,20,22) 166.4038 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) 170.5275 -DE/DX = 0.0 ! ! D40 D(8,7,20,22) -11.0686 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 1.0037 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) -179.4237 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) -177.761 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) 1.8117 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.6485 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) -1.6827 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -1.6565 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 177.0123 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.6611 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) -179.7959 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -178.9111 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) 0.6319 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.7632 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.6614 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 178.8051 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) -0.7703 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.5385 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.8676 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.0253 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.3037 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.7253 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -178.7218 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9404 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.6125 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.4246 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.2764 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.8722 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 1.1712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00689033 RMS(Int)= 0.00575358 Iteration 2 RMS(Cart)= 0.00017019 RMS(Int)= 0.00575186 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00575186 Iteration 1 RMS(Cart)= 0.00292529 RMS(Int)= 0.00244824 Iteration 2 RMS(Cart)= 0.00124546 RMS(Int)= 0.00273100 Iteration 3 RMS(Cart)= 0.00053046 RMS(Int)= 0.00299544 Iteration 4 RMS(Cart)= 0.00022597 RMS(Int)= 0.00312720 Iteration 5 RMS(Cart)= 0.00009627 RMS(Int)= 0.00318629 Iteration 6 RMS(Cart)= 0.00004101 RMS(Int)= 0.00321196 Iteration 7 RMS(Cart)= 0.00001747 RMS(Int)= 0.00322298 Iteration 8 RMS(Cart)= 0.00000744 RMS(Int)= 0.00322769 Iteration 9 RMS(Cart)= 0.00000317 RMS(Int)= 0.00322970 Iteration 10 RMS(Cart)= 0.00000135 RMS(Int)= 0.00323056 Iteration 11 RMS(Cart)= 0.00000058 RMS(Int)= 0.00323093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002837 0.053981 -0.000880 2 6 0 -0.007085 0.131955 1.425816 3 6 0 1.161564 0.267439 2.124538 4 6 0 2.393899 0.329427 1.419811 5 6 0 2.441292 0.256647 0.048854 6 6 0 1.245731 0.115943 -0.725350 7 6 0 1.228009 0.018117 -2.150427 8 6 0 -0.013991 -0.078649 -2.851635 9 6 0 -1.246584 -0.143732 -2.099323 10 6 0 -1.201787 -0.084457 -0.704581 11 1 0 -2.135215 -0.136825 -0.147183 12 6 0 -2.499516 -0.256280 -2.777992 13 6 0 -2.561797 -0.288351 -4.143746 14 6 0 -1.360093 -0.196484 -4.896738 15 6 0 -0.138443 -0.091654 -4.280148 16 1 0 0.738664 0.002660 -4.907090 17 1 0 -1.409204 -0.200726 -5.982287 18 1 0 -3.516916 -0.371565 -4.654106 19 1 0 -3.404506 -0.308037 -2.177542 20 6 0 2.480812 -0.007715 -2.937829 21 8 0 3.620458 0.148095 -2.522575 22 1 0 2.354524 -0.306066 -3.994116 23 1 0 3.387019 0.313118 -0.469463 24 1 0 3.320275 0.438573 1.977680 25 1 0 1.153007 0.328023 3.209238 26 1 0 -0.963393 0.081981 1.940889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428832 0.000000 3 C 2.432858 1.368323 0.000000 4 C 2.799746 2.409098 1.420961 0.000000 5 C 2.453021 2.811783 2.438500 1.373706 0.000000 6 C 1.444859 2.489442 2.855153 2.442455 1.431278 7 C 2.477261 3.785226 4.282745 3.768663 2.523052 8 C 2.853860 4.282638 5.124842 4.920336 3.814927 9 C 2.447337 3.746861 4.879471 5.085401 4.286653 10 C 1.397083 2.452089 3.703130 4.196820 3.735778 11 H 2.145891 2.659982 4.024040 4.815156 4.597572 12 C 3.747268 4.902544 6.141058 6.473802 5.715394 13 C 4.881476 6.141924 7.311888 7.476211 6.550253 14 C 5.086679 6.474040 7.474777 7.366670 6.254177 15 C 4.283892 5.711855 6.545148 6.251368 5.051396 16 H 4.962193 6.377975 7.049308 6.547997 5.246411 17 H 6.149795 7.546960 8.517549 8.338808 7.170089 18 H 5.846567 7.038317 8.261145 8.504210 7.616608 19 H 4.054660 4.971947 6.299846 6.853379 6.280848 20 C 3.846816 5.024992 5.238672 4.371527 2.998621 21 O 4.415435 5.361821 5.258903 4.132764 2.830983 22 H 4.651098 5.928299 6.260191 5.451240 4.082864 23 H 3.431886 3.891638 3.418125 2.134458 1.079927 24 H 3.886603 3.386723 2.170458 1.086878 2.127458 25 H 3.422855 2.136551 1.086424 2.177581 3.413620 26 H 2.166546 1.087347 2.140926 3.406488 3.898998 6 7 8 9 10 6 C 0.000000 7 C 1.428541 0.000000 8 C 2.479082 1.429552 0.000000 9 C 2.857772 2.480406 1.445508 0.000000 10 C 2.455796 2.829293 2.453718 1.396720 0.000000 11 H 3.439326 3.917687 3.437592 2.144893 1.088450 12 C 4.287046 3.789931 2.492953 1.429370 2.452072 13 C 5.132850 4.293002 2.864409 2.435234 3.703925 14 C 4.928326 3.779755 2.451188 2.800213 4.196640 15 C 3.820421 2.532775 1.433983 2.446770 3.730339 16 H 4.213893 2.799801 2.190433 3.441830 4.629689 17 H 5.897825 4.656816 3.429651 3.886785 5.283060 18 H 6.193189 5.379086 3.950340 3.425380 4.587047 19 H 4.890125 4.644061 3.464478 2.165581 2.659243 20 C 2.536884 1.479928 2.497299 3.822966 4.307531 21 O 2.978318 2.424706 3.656352 4.894118 5.158801 22 H 3.477405 2.184793 2.639478 4.072415 4.849484 23 H 2.165519 2.752088 4.170742 4.933095 4.611993 24 H 3.422601 4.647110 5.891275 6.149571 5.283666 25 H 3.941391 5.369141 6.185584 5.844777 4.586194 26 H 3.462689 4.641680 4.888298 4.056410 2.661399 11 12 13 14 15 11 H 0.000000 12 C 2.658598 0.000000 13 C 4.022120 1.367550 0.000000 14 C 4.812759 2.406438 1.421100 0.000000 15 C 4.590266 2.803256 2.435147 1.372444 0.000000 16 H 5.561956 3.884060 3.400062 2.108210 1.082252 17 H 5.880444 3.385170 2.171723 1.086668 2.126972 18 H 4.719805 2.137334 1.086114 2.177477 3.410612 19 H 2.400578 1.087301 2.139276 3.403834 3.890365 20 C 5.395562 4.989089 5.192388 4.315729 2.944378 21 O 6.233092 6.138635 6.406165 5.528225 4.156426 22 H 5.914837 5.004312 4.918628 3.824279 2.518465 23 H 5.549899 6.348607 7.017872 6.511185 5.207114 24 H 5.882899 7.547795 8.520507 8.340669 7.169677 25 H 4.721658 7.037703 8.261117 8.502801 7.611496 26 H 2.404389 4.974126 6.301970 6.854783 6.277897 16 17 18 19 20 16 H 0.000000 17 H 2.410550 0.000000 18 H 4.279486 2.497138 0.000000 19 H 4.971199 4.297537 2.479927 0.000000 20 C 2.629292 4.943501 6.249059 5.941818 0.000000 21 O 3.743234 6.114637 7.466965 7.048206 1.222908 22 H 1.881445 4.257883 5.908780 6.038738 1.104855 23 H 5.177132 7.325232 8.102119 7.030517 2.648957 24 H 7.365785 9.281042 9.559502 7.940149 5.006605 25 H 8.133408 9.556602 9.172229 7.084695 6.297795 26 H 7.056778 7.940743 7.086617 4.803397 5.972645 21 22 23 24 25 21 O 0.000000 22 H 1.993561 0.000000 23 H 2.072919 3.724596 0.000000 24 H 4.519599 6.095040 2.451266 0.000000 25 H 6.242945 7.330349 4.303937 2.495197 0.000000 26 H 6.398326 6.810539 4.978886 4.298642 2.479596 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9722543 0.4415628 0.3038101 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.4513669143 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.001290 0.000869 0.001075 Rot= 0.999998 0.000857 0.000269 0.001650 Ang= 0.22 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) = -652.845339275 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013254 -0.000120408 0.000028798 2 6 -0.000052176 -0.000017577 -0.000043139 3 6 0.000078624 -0.000026417 0.000015284 4 6 -0.000215465 0.000056759 0.000113079 5 6 0.000090842 0.000169290 0.000141253 6 6 -0.000087589 -0.000796389 0.000152699 7 6 0.000134170 0.004728856 -0.000872114 8 6 -0.000103227 0.000040294 0.000073690 9 6 -0.000039124 -0.000220009 0.000092143 10 6 0.000059063 0.000165276 -0.000093761 11 1 -0.000002180 -0.000016164 -0.000002488 12 6 -0.000010612 -0.000047660 -0.000011160 13 6 -0.000002862 0.000035353 0.000007973 14 6 0.000001981 0.000009158 0.000047542 15 6 -0.000050555 -0.000116357 -0.000067233 16 1 -0.000073373 -0.000047534 0.000011987 17 1 -0.000003008 0.000025888 0.000000512 18 1 0.000001248 -0.000009768 -0.000000007 19 1 -0.000000385 -0.000044408 -0.000003465 20 6 0.000571984 -0.010577691 0.002500657 21 8 0.000092608 0.003705005 -0.001371498 22 1 -0.000179183 0.003241370 -0.000886069 23 1 -0.000184616 -0.000150373 0.000147506 24 1 -0.000002482 0.000036129 0.000001702 25 1 -0.000009233 -0.000018464 0.000008788 26 1 -0.000001194 -0.000004157 0.000007319 ------------------------------------------------------------------- Cartesian Forces: Max 0.010577691 RMS 0.001474548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003815039 RMS 0.000617547 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00722 0.01303 0.01471 0.01647 0.01707 Eigenvalues --- 0.01823 0.01890 0.02015 0.02060 0.02086 Eigenvalues --- 0.02102 0.02156 0.02177 0.02209 0.02239 Eigenvalues --- 0.02412 0.02490 0.02538 0.02607 0.02654 Eigenvalues --- 0.02785 0.04406 0.12498 0.13326 0.13997 Eigenvalues --- 0.14384 0.15068 0.15243 0.15520 0.15791 Eigenvalues --- 0.15995 0.16041 0.19663 0.20630 0.21328 Eigenvalues --- 0.21510 0.22220 0.22484 0.22896 0.24248 Eigenvalues --- 0.24676 0.25182 0.28619 0.30800 0.32557 Eigenvalues --- 0.32947 0.33676 0.35010 0.35139 0.35148 Eigenvalues --- 0.35190 0.35202 0.35276 0.35286 0.35815 Eigenvalues --- 0.36074 0.37427 0.38008 0.38414 0.39254 Eigenvalues --- 0.40594 0.41838 0.44004 0.46022 0.48511 Eigenvalues --- 0.48858 0.49847 0.50364 0.52859 0.76827 Eigenvalues --- 0.867211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.95410373D-04 EMin= 7.21856528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02178670 RMS(Int)= 0.00068934 Iteration 2 RMS(Cart)= 0.00066794 RMS(Int)= 0.00016129 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00016129 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70010 -0.00003 0.00000 -0.00024 -0.00024 2.69986 R2 2.73039 0.00025 0.00000 -0.00035 -0.00035 2.73004 R3 2.64010 -0.00019 0.00000 -0.00074 -0.00074 2.63937 R4 2.58576 -0.00013 0.00000 -0.00001 -0.00001 2.58574 R5 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R6 2.68523 -0.00018 0.00000 -0.00063 -0.00062 2.68460 R7 2.05304 0.00001 0.00000 0.00000 0.00000 2.05305 R8 2.59593 0.00014 0.00000 0.00047 0.00047 2.59640 R9 2.05390 0.00000 0.00000 0.00005 0.00005 2.05395 R10 2.70472 0.00016 0.00000 0.00013 0.00013 2.70485 R11 2.04077 -0.00024 0.00000 -0.00045 -0.00045 2.04031 R12 2.69955 0.00075 0.00000 0.00223 0.00222 2.70177 R13 2.70146 0.00037 0.00000 0.00313 0.00313 2.70459 R14 2.79666 0.00034 0.00000 -0.00088 -0.00088 2.79577 R15 2.73161 0.00001 0.00000 0.00101 0.00101 2.73262 R16 2.70983 0.00010 0.00000 0.00109 0.00109 2.71092 R17 2.63942 -0.00033 0.00000 -0.00085 -0.00085 2.63857 R18 2.70112 0.00001 0.00000 0.00031 0.00031 2.70142 R19 2.05687 0.00000 0.00000 0.00002 0.00002 2.05689 R20 2.58429 -0.00009 0.00000 -0.00064 -0.00064 2.58366 R21 2.05470 0.00000 0.00000 -0.00003 -0.00003 2.05467 R22 2.68549 -0.00007 0.00000 -0.00047 -0.00047 2.68502 R23 2.05246 -0.00000 0.00000 -0.00004 -0.00004 2.05242 R24 2.59354 -0.00002 0.00000 -0.00010 -0.00010 2.59344 R25 2.05351 -0.00000 0.00000 0.00005 0.00005 2.05355 R26 2.04516 -0.00007 0.00000 -0.00083 -0.00083 2.04432 R27 2.31096 0.00009 0.00000 0.00069 0.00069 2.31165 R28 2.08787 -0.00001 0.00000 -0.00161 -0.00161 2.08626 A1 2.09543 0.00023 0.00000 0.00153 0.00153 2.09695 A2 2.10110 -0.00040 0.00000 -0.00114 -0.00113 2.09997 A3 2.08666 0.00018 0.00000 -0.00039 -0.00040 2.08626 A4 2.10917 0.00005 0.00000 -0.00012 -0.00013 2.10904 A5 2.06360 -0.00002 0.00000 -0.00006 -0.00006 2.06354 A6 2.11042 -0.00003 0.00000 0.00019 0.00019 2.11060 A7 2.08491 -0.00010 0.00000 -0.00081 -0.00080 2.08411 A8 2.10438 0.00004 0.00000 0.00045 0.00045 2.10483 A9 2.09389 0.00006 0.00000 0.00036 0.00036 2.09425 A10 2.12066 0.00012 0.00000 0.00055 0.00055 2.12121 A11 2.08175 -0.00006 0.00000 -0.00009 -0.00009 2.08166 A12 2.08078 -0.00005 0.00000 -0.00046 -0.00046 2.08032 A13 2.11324 0.00012 0.00000 0.00060 0.00059 2.11383 A14 2.10185 -0.00009 0.00000 0.00002 0.00002 2.10187 A15 2.06807 -0.00003 0.00000 -0.00060 -0.00060 2.06747 A16 2.04297 -0.00041 0.00000 -0.00174 -0.00174 2.04123 A17 2.07892 -0.00012 0.00000 0.00170 0.00167 2.08059 A18 2.16121 0.00053 0.00000 0.00010 0.00012 2.16133 A19 2.09987 -0.00041 0.00000 -0.00156 -0.00160 2.09827 A20 2.11935 0.00121 0.00000 0.00112 0.00114 2.12049 A21 2.06384 -0.00081 0.00000 0.00038 0.00040 2.06424 A22 2.08128 0.00026 0.00000 -0.00061 -0.00064 2.08064 A23 2.17081 -0.00005 0.00000 0.00381 0.00383 2.17464 A24 2.03091 -0.00020 0.00000 -0.00309 -0.00309 2.02782 A25 2.08340 0.00001 0.00000 0.00121 0.00120 2.08460 A26 2.09889 0.00012 0.00000 0.00182 0.00182 2.10071 A27 2.10086 -0.00013 0.00000 -0.00301 -0.00300 2.09786 A28 2.13496 0.00009 0.00000 0.00048 0.00046 2.13542 A29 2.07462 -0.00004 0.00000 -0.00015 -0.00015 2.07447 A30 2.07354 -0.00005 0.00000 -0.00027 -0.00027 2.07327 A31 2.11291 0.00001 0.00000 0.00045 0.00045 2.11335 A32 2.06137 -0.00000 0.00000 -0.00084 -0.00084 2.06053 A33 2.10888 -0.00001 0.00000 0.00040 0.00040 2.10929 A34 2.08190 -0.00005 0.00000 -0.00132 -0.00132 2.08058 A35 2.10729 0.00002 0.00000 0.00098 0.00098 2.10827 A36 2.09393 0.00002 0.00000 0.00038 0.00038 2.09431 A37 2.11717 0.00004 0.00000 0.00094 0.00093 2.11810 A38 2.08386 -0.00002 0.00000 -0.00019 -0.00019 2.08367 A39 2.08212 -0.00002 0.00000 -0.00072 -0.00072 2.08139 A40 2.12409 0.00009 0.00000 0.00147 0.00145 2.12555 A41 2.10129 -0.00001 0.00000 0.00222 0.00222 2.10351 A42 2.05760 -0.00008 0.00000 -0.00360 -0.00360 2.05400 A43 2.22182 0.00135 0.00000 0.00578 0.00468 2.22650 A44 2.00052 -0.00003 0.00000 0.00517 0.00407 2.00458 A45 2.05507 -0.00065 0.00000 -0.00222 -0.00332 2.05175 D1 0.00161 0.00001 0.00000 -0.00033 -0.00033 0.00129 D2 -3.14125 0.00001 0.00000 0.00023 0.00023 -3.14102 D3 3.14146 -0.00002 0.00000 -0.00097 -0.00097 3.14049 D4 -0.00140 -0.00002 0.00000 -0.00041 -0.00042 -0.00182 D5 -0.00062 0.00001 0.00000 0.00082 0.00082 0.00020 D6 3.12712 0.00004 0.00000 0.00521 0.00521 3.13233 D7 -3.14048 0.00004 0.00000 0.00146 0.00146 -3.13902 D8 -0.01274 0.00007 0.00000 0.00585 0.00585 -0.00689 D9 3.12386 0.00009 0.00000 0.00616 0.00617 3.13003 D10 -0.00550 -0.00001 0.00000 0.00094 0.00094 -0.00456 D11 -0.01947 0.00005 0.00000 0.00552 0.00553 -0.01394 D12 3.13435 -0.00004 0.00000 0.00030 0.00030 3.13466 D13 -0.00140 -0.00001 0.00000 -0.00004 -0.00004 -0.00144 D14 3.13974 0.00000 0.00000 0.00065 0.00065 3.14039 D15 3.14150 -0.00001 0.00000 -0.00061 -0.00061 3.14089 D16 -0.00055 -0.00000 0.00000 0.00008 0.00008 -0.00047 D17 0.00020 -0.00002 0.00000 -0.00012 -0.00011 0.00009 D18 3.13999 0.00000 0.00000 0.00048 0.00048 3.14047 D19 -3.14094 -0.00003 0.00000 -0.00080 -0.00080 3.14144 D20 -0.00115 -0.00001 0.00000 -0.00021 -0.00021 -0.00135 D21 0.00079 0.00004 0.00000 0.00065 0.00065 0.00144 D22 3.13343 0.00006 0.00000 0.00329 0.00329 3.13672 D23 -3.13900 0.00002 0.00000 0.00006 0.00006 -3.13894 D24 -0.00636 0.00004 0.00000 0.00270 0.00270 -0.00367 D25 -0.00056 -0.00004 0.00000 -0.00098 -0.00098 -0.00154 D26 -3.12758 -0.00006 0.00000 -0.00561 -0.00561 -3.13319 D27 -3.13336 -0.00006 0.00000 -0.00357 -0.00357 -3.13694 D28 0.02280 -0.00008 0.00000 -0.00821 -0.00820 0.01460 D29 0.04907 -0.00016 0.00000 -0.01682 -0.01682 0.03225 D30 -3.07550 0.00033 0.00000 -0.01252 -0.01252 -3.08802 D31 -3.10738 -0.00014 0.00000 -0.01212 -0.01211 -3.11950 D32 0.05124 0.00035 0.00000 -0.00783 -0.00782 0.04341 D33 -0.05358 0.00011 0.00000 0.01655 0.01654 -0.03704 D34 3.06633 0.00021 0.00000 0.02284 0.02284 3.08917 D35 3.07152 -0.00035 0.00000 0.01239 0.01239 3.08391 D36 -0.09175 -0.00025 0.00000 0.01869 0.01869 -0.07306 D37 -0.10472 -0.00382 0.00000 0.00000 0.00000 -0.10472 D38 2.91797 0.00297 0.00000 0.08942 0.08944 3.00741 D39 3.05356 -0.00333 0.00000 0.00423 0.00423 3.05779 D40 -0.20693 0.00345 0.00000 0.09365 0.09367 -0.11327 D41 0.02173 0.00003 0.00000 -0.00517 -0.00519 0.01655 D42 -3.12903 0.00004 0.00000 -0.00275 -0.00276 -3.13179 D43 -3.09989 -0.00007 0.00000 -0.01105 -0.01105 -3.11094 D44 0.03253 -0.00005 0.00000 -0.00863 -0.00862 0.02391 D45 3.13320 -0.00003 0.00000 0.00213 0.00212 3.13532 D46 -0.03067 -0.00004 0.00000 0.00672 0.00673 -0.02395 D47 -0.02950 0.00007 0.00000 0.00828 0.00828 -0.02123 D48 3.08981 0.00006 0.00000 0.01288 0.01288 3.10269 D49 0.01493 -0.00010 0.00000 -0.00586 -0.00587 0.00906 D50 -3.13889 -0.00000 0.00000 -0.00065 -0.00064 -3.13953 D51 -3.11748 -0.00012 0.00000 -0.00832 -0.00832 -3.12580 D52 0.01189 -0.00002 0.00000 -0.00310 -0.00309 0.00880 D53 -0.01390 -0.00001 0.00000 0.00329 0.00329 -0.01061 D54 3.13586 -0.00002 0.00000 0.00079 0.00080 3.13665 D55 3.11842 0.00001 0.00000 0.00576 0.00576 3.12418 D56 -0.01500 -0.00000 0.00000 0.00327 0.00327 -0.01174 D57 -0.00951 0.00003 0.00000 0.00280 0.00281 -0.00670 D58 -3.13898 0.00000 0.00000 -0.00054 -0.00054 -3.13953 D59 3.12369 0.00005 0.00000 0.00536 0.00536 3.12906 D60 -0.00578 0.00001 0.00000 0.00201 0.00201 -0.00377 D61 0.01311 -0.00001 0.00000 -0.00330 -0.00330 0.00981 D62 -3.11928 -0.00002 0.00000 -0.00569 -0.00569 -3.12497 D63 -3.14051 0.00002 0.00000 0.00003 0.00003 -3.14048 D64 0.01029 0.00001 0.00000 -0.00236 -0.00236 0.00793 D65 0.00733 -0.00005 0.00000 -0.00247 -0.00248 0.00485 D66 -3.11252 -0.00003 0.00000 -0.00702 -0.00702 -3.11954 D67 3.13972 -0.00003 0.00000 -0.00008 -0.00009 3.13964 D68 0.01987 -0.00002 0.00000 -0.00464 -0.00463 0.01524 Item Value Threshold Converged? Maximum Force 0.003474 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.197808 0.001800 NO RMS Displacement 0.021825 0.001200 NO Predicted change in Energy=-3.038990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002053 0.059496 -0.001151 2 6 0 -0.009216 0.136245 1.425473 3 6 0 1.158817 0.261886 2.127046 4 6 0 2.392412 0.314584 1.424437 5 6 0 2.442123 0.242396 0.053282 6 6 0 1.247469 0.112452 -0.724321 7 6 0 1.232178 0.022435 -2.151118 8 6 0 -0.010837 -0.078662 -2.853288 9 6 0 -1.244121 -0.135112 -2.100387 10 6 0 -1.200692 -0.069973 -0.706312 11 1 0 -2.135182 -0.115353 -0.150059 12 6 0 -2.498728 -0.248277 -2.776197 13 6 0 -2.563806 -0.293098 -4.141125 14 6 0 -1.362087 -0.217415 -4.895426 15 6 0 -0.139105 -0.111913 -4.281715 16 1 0 0.735674 -0.037344 -4.913787 17 1 0 -1.411672 -0.237080 -5.980809 18 1 0 -3.519745 -0.377207 -4.649759 19 1 0 -3.402357 -0.292404 -2.173128 20 6 0 2.484971 0.003806 -2.937861 21 8 0 3.626445 0.159300 -2.526451 22 1 0 2.353685 -0.201391 -4.014650 23 1 0 3.389378 0.288719 -0.462746 24 1 0 3.318770 0.415467 1.983944 25 1 0 1.148720 0.321027 3.211814 26 1 0 -0.967155 0.092834 1.938110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428705 0.000000 3 C 2.432654 1.368317 0.000000 4 C 2.798363 2.408241 1.420631 0.000000 5 C 2.451614 2.811270 2.438801 1.373954 0.000000 6 C 1.444674 2.490268 2.856656 2.443136 1.431346 7 C 2.479326 3.787613 4.285488 3.770423 2.524229 8 C 2.855495 4.284155 5.127162 4.922315 3.816837 9 C 2.446916 3.745706 4.878823 5.084387 4.285931 10 C 1.396693 2.450846 3.702071 4.195042 3.734256 11 H 2.145457 2.658069 4.022182 4.812795 4.595765 12 C 3.745529 4.898933 6.138378 6.471892 5.714781 13 C 4.881217 6.139810 7.311354 7.477222 6.552796 14 C 5.087268 6.473723 7.476617 7.370207 6.258846 15 C 4.286186 5.714057 6.549545 6.257048 5.057714 16 H 4.968662 6.385233 7.059880 6.560618 5.259467 17 H 6.150714 7.547136 8.520193 8.343444 7.175785 18 H 5.845889 7.035331 8.259689 8.504589 7.618817 19 H 4.050109 4.964582 6.293095 6.847647 6.277011 20 C 3.848721 5.027642 5.242000 4.374333 3.000949 21 O 4.421889 5.369941 5.268278 4.142037 2.839815 22 H 4.661088 5.940727 6.273976 5.463644 4.093024 23 H 3.430367 3.890895 3.418062 2.134495 1.079686 24 H 3.885251 3.386051 2.170129 1.086905 2.127420 25 H 3.422839 2.136815 1.086427 2.177506 3.414001 26 H 2.166395 1.087349 2.141035 3.405837 3.898477 6 7 8 9 10 6 C 0.000000 7 C 1.429716 0.000000 8 C 2.480395 1.431206 0.000000 9 C 2.857074 2.481825 1.446042 0.000000 10 C 2.455015 2.831053 2.454657 1.396272 0.000000 11 H 3.438605 3.919482 3.438261 2.144332 1.088461 12 C 4.286527 3.792580 2.494857 1.429532 2.449716 13 C 5.134670 4.297579 2.867430 2.435392 3.702135 14 C 4.931198 3.784041 2.452643 2.798737 4.194814 15 C 3.824654 2.537304 1.434559 2.445361 3.729911 16 H 4.223268 2.807566 2.191948 3.441564 4.631784 17 H 5.901175 4.660882 3.430571 3.885375 5.281359 18 H 6.194769 5.383651 3.953337 3.425838 4.585103 19 H 4.887109 4.645269 3.465648 2.165182 2.654873 20 C 2.538301 1.479460 2.498602 3.824499 4.309219 21 O 2.984861 2.427370 3.659682 4.898023 5.163984 22 H 3.485467 2.186465 2.637194 4.075906 4.857569 23 H 2.165009 2.752275 4.172664 4.932628 4.610502 24 H 3.422981 4.648341 5.893153 6.148567 5.281919 25 H 3.942894 5.371887 6.187875 5.844078 4.585230 26 H 3.463161 4.643685 4.888911 4.054396 2.659702 11 12 13 14 15 11 H 0.000000 12 C 2.654512 0.000000 13 C 4.017950 1.367214 0.000000 14 C 4.809012 2.405002 1.420854 0.000000 15 C 4.588564 2.802321 2.435522 1.372391 0.000000 16 H 5.562464 3.882672 3.398380 2.105556 1.081810 17 H 5.876728 3.383985 2.171402 1.086693 2.126502 18 H 4.715176 2.137601 1.086095 2.177469 3.410948 19 H 2.393719 1.087283 2.139201 3.402827 3.889413 20 C 5.397393 4.992688 5.198668 4.322136 2.950443 21 O 6.238512 6.143797 6.413349 5.535288 4.163397 22 H 5.923884 5.008181 4.919972 3.818768 2.508652 23 H 5.548136 6.349032 7.022064 6.517764 5.214904 24 H 5.880589 7.546043 8.521926 8.344860 7.175897 25 H 4.719813 7.034505 8.259886 8.504200 7.615702 26 H 2.401682 4.968577 6.297248 6.851966 6.278042 16 17 18 19 20 16 H 0.000000 17 H 2.406143 0.000000 18 H 4.277127 2.497059 0.000000 19 H 4.969866 4.297013 2.480861 0.000000 20 C 2.639321 4.949888 6.255589 5.944173 0.000000 21 O 3.754277 6.121465 7.474244 7.052159 1.223274 22 H 1.858311 4.247937 5.910284 6.044131 1.104001 23 H 5.192323 7.333182 8.106202 7.027857 2.650532 24 H 7.379438 9.286559 9.560315 7.934474 5.008876 25 H 8.143981 9.558839 9.169866 7.077161 6.301167 26 H 7.061519 7.938243 7.080725 4.793839 5.974964 21 22 23 24 25 21 O 0.000000 22 H 1.991169 0.000000 23 H 2.081304 3.732143 0.000000 24 H 4.528129 6.106966 2.450988 0.000000 25 H 6.252437 7.344839 4.303951 2.495135 0.000000 26 H 6.406082 6.822749 4.978138 4.298295 2.480186 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9703481 0.4414383 0.3034876 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1613521784 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.001104 -0.000084 0.000411 Rot= 1.000000 0.000154 0.000057 0.000010 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845650177 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060815 -0.000003355 -0.000072344 2 6 0.000045442 0.000020200 0.000040746 3 6 -0.000048601 -0.000044373 -0.000011446 4 6 0.000095727 0.000027102 -0.000080424 5 6 -0.000024059 0.000057695 -0.000057189 6 6 0.000118970 -0.000506410 -0.000068513 7 6 -0.000240133 0.001103656 -0.000123079 8 6 0.000022639 -0.000013786 0.000092874 9 6 -0.000071575 0.000021677 -0.000050997 10 6 -0.000006592 -0.000006712 0.000030178 11 1 -0.000003454 -0.000004696 -0.000012135 12 6 0.000035120 -0.000019806 0.000069844 13 6 0.000011332 -0.000014925 -0.000052176 14 6 -0.000021172 0.000005210 -0.000004409 15 6 0.000030498 -0.000009011 0.000169135 16 1 0.000156701 -0.000048024 -0.000016915 17 1 0.000018129 0.000015138 0.000008437 18 1 -0.000015253 -0.000010165 0.000027036 19 1 -0.000021018 0.000002786 -0.000016439 20 6 0.000442204 -0.001298428 0.000029107 21 8 -0.000384253 0.000545141 0.000211433 22 1 -0.000155428 0.000207228 -0.000064029 23 1 0.000087164 -0.000046366 -0.000023354 24 1 -0.000004380 0.000007118 -0.000012172 25 1 -0.000008901 0.000002346 -0.000006057 26 1 0.000001708 0.000010761 -0.000007110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298428 RMS 0.000230636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569262 RMS 0.000119733 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.11D-04 DEPred=-3.04D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.6864D+00 4.2435D-01 Trust test= 1.02D+00 RLast= 1.41D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00712 0.01300 0.01436 0.01647 0.01706 Eigenvalues --- 0.01822 0.01889 0.02015 0.02059 0.02085 Eigenvalues --- 0.02099 0.02156 0.02177 0.02208 0.02239 Eigenvalues --- 0.02411 0.02485 0.02533 0.02607 0.02650 Eigenvalues --- 0.02785 0.04321 0.12496 0.13327 0.13997 Eigenvalues --- 0.14405 0.15070 0.15245 0.15520 0.15792 Eigenvalues --- 0.15995 0.16041 0.19664 0.20631 0.21330 Eigenvalues --- 0.21511 0.22225 0.22500 0.22905 0.24252 Eigenvalues --- 0.24678 0.25246 0.28623 0.30801 0.32557 Eigenvalues --- 0.32966 0.33682 0.35010 0.35139 0.35148 Eigenvalues --- 0.35190 0.35202 0.35276 0.35286 0.35831 Eigenvalues --- 0.36074 0.37442 0.38016 0.38455 0.39253 Eigenvalues --- 0.40595 0.41838 0.44010 0.46034 0.48548 Eigenvalues --- 0.48861 0.49846 0.50366 0.53153 0.77447 Eigenvalues --- 0.867771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.32834418D-06 EMin= 7.11925619D-03 Quartic linear search produced a step of 0.06792. Iteration 1 RMS(Cart)= 0.00473050 RMS(Int)= 0.00001514 Iteration 2 RMS(Cart)= 0.00001160 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001209 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69986 0.00001 -0.00002 0.00007 0.00005 2.69991 R2 2.73004 -0.00003 -0.00002 0.00011 0.00009 2.73013 R3 2.63937 0.00007 -0.00005 0.00009 0.00004 2.63941 R4 2.58574 0.00003 -0.00000 -0.00005 -0.00005 2.58569 R5 2.05479 -0.00001 0.00000 -0.00001 -0.00001 2.05478 R6 2.68460 0.00009 -0.00004 0.00014 0.00009 2.68470 R7 2.05305 -0.00001 0.00000 -0.00000 -0.00000 2.05304 R8 2.59640 -0.00009 0.00003 -0.00014 -0.00011 2.59628 R9 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 R10 2.70485 -0.00005 0.00001 0.00004 0.00005 2.70490 R11 2.04031 0.00009 -0.00003 0.00005 0.00002 2.04033 R12 2.70177 -0.00037 0.00015 -0.00038 -0.00023 2.70154 R13 2.70459 -0.00031 0.00021 -0.00061 -0.00040 2.70419 R14 2.79577 -0.00017 -0.00006 0.00003 -0.00003 2.79575 R15 2.73262 -0.00002 0.00007 -0.00003 0.00004 2.73266 R16 2.71092 -0.00021 0.00007 -0.00037 -0.00030 2.71063 R17 2.63857 0.00007 -0.00006 0.00006 0.00001 2.63858 R18 2.70142 -0.00003 0.00002 -0.00014 -0.00012 2.70130 R19 2.05689 -0.00000 0.00000 -0.00001 -0.00001 2.05688 R20 2.58366 0.00006 -0.00004 0.00013 0.00009 2.58374 R21 2.05467 0.00001 -0.00000 0.00002 0.00002 2.05469 R22 2.68502 0.00005 -0.00003 0.00004 0.00001 2.68503 R23 2.05242 0.00000 -0.00000 0.00001 0.00001 2.05243 R24 2.59344 0.00002 -0.00001 0.00002 0.00001 2.59346 R25 2.05355 -0.00001 0.00000 -0.00003 -0.00002 2.05353 R26 2.04432 0.00013 -0.00006 0.00027 0.00021 2.04454 R27 2.31165 -0.00022 0.00005 -0.00033 -0.00028 2.31137 R28 2.08626 0.00004 -0.00011 0.00007 -0.00004 2.08622 A1 2.09695 -0.00012 0.00010 -0.00028 -0.00018 2.09678 A2 2.09997 0.00014 -0.00008 0.00008 0.00001 2.09998 A3 2.08626 -0.00001 -0.00003 0.00020 0.00017 2.08642 A4 2.10904 -0.00001 -0.00001 0.00006 0.00005 2.10910 A5 2.06354 -0.00000 -0.00000 -0.00001 -0.00002 2.06352 A6 2.11060 0.00001 0.00001 -0.00005 -0.00004 2.11057 A7 2.08411 0.00005 -0.00005 0.00012 0.00006 2.08417 A8 2.10483 -0.00003 0.00003 -0.00017 -0.00014 2.10469 A9 2.09425 -0.00002 0.00002 0.00005 0.00008 2.09432 A10 2.12121 -0.00004 0.00004 -0.00008 -0.00005 2.12116 A11 2.08166 0.00003 -0.00001 0.00008 0.00008 2.08173 A12 2.08032 0.00001 -0.00003 0.00000 -0.00003 2.08029 A13 2.11383 -0.00006 0.00004 -0.00007 -0.00003 2.11379 A14 2.10187 0.00001 0.00000 -0.00035 -0.00035 2.10152 A15 2.06747 0.00005 -0.00004 0.00042 0.00038 2.06786 A16 2.04123 0.00018 -0.00012 0.00026 0.00014 2.04137 A17 2.08059 0.00000 0.00011 -0.00031 -0.00020 2.08039 A18 2.16133 -0.00018 0.00001 0.00007 0.00008 2.16140 A19 2.09827 0.00012 -0.00011 0.00033 0.00022 2.09848 A20 2.12049 -0.00041 0.00008 -0.00121 -0.00113 2.11936 A21 2.06424 0.00029 0.00003 0.00084 0.00087 2.06511 A22 2.08064 0.00006 -0.00004 0.00029 0.00025 2.08088 A23 2.17464 -0.00020 0.00026 -0.00067 -0.00041 2.17423 A24 2.02782 0.00014 -0.00021 0.00039 0.00018 2.02799 A25 2.08460 -0.00009 0.00008 -0.00029 -0.00021 2.08439 A26 2.10071 -0.00005 0.00012 -0.00018 -0.00006 2.10065 A27 2.09786 0.00013 -0.00020 0.00048 0.00027 2.09813 A28 2.13542 -0.00007 0.00003 -0.00006 -0.00003 2.13539 A29 2.07447 0.00005 -0.00001 0.00011 0.00010 2.07457 A30 2.07327 0.00002 -0.00002 -0.00004 -0.00006 2.07321 A31 2.11335 -0.00004 0.00003 -0.00009 -0.00006 2.11329 A32 2.06053 0.00005 -0.00006 0.00035 0.00029 2.06083 A33 2.10929 -0.00000 0.00003 -0.00026 -0.00023 2.10905 A34 2.08058 0.00002 -0.00009 0.00016 0.00007 2.08065 A35 2.10827 -0.00004 0.00007 -0.00035 -0.00028 2.10799 A36 2.09431 0.00002 0.00003 0.00019 0.00022 2.09452 A37 2.11810 -0.00002 0.00006 -0.00012 -0.00006 2.11805 A38 2.08367 0.00003 -0.00001 0.00015 0.00014 2.08381 A39 2.08139 -0.00001 -0.00005 -0.00003 -0.00008 2.08132 A40 2.12555 -0.00005 0.00010 -0.00012 -0.00003 2.12552 A41 2.10351 -0.00005 0.00015 -0.00028 -0.00013 2.10339 A42 2.05400 0.00010 -0.00024 0.00043 0.00018 2.05418 A43 2.22650 -0.00051 0.00032 -0.00156 -0.00133 2.22517 A44 2.00458 0.00013 0.00028 0.00023 0.00042 2.00501 A45 2.05175 0.00040 -0.00023 0.00138 0.00107 2.05282 D1 0.00129 -0.00001 -0.00002 -0.00051 -0.00053 0.00075 D2 -3.14102 -0.00000 0.00002 -0.00033 -0.00031 -3.14133 D3 3.14049 -0.00002 -0.00007 -0.00059 -0.00065 3.13983 D4 -0.00182 -0.00002 -0.00003 -0.00041 -0.00043 -0.00225 D5 0.00020 0.00000 0.00006 0.00031 0.00036 0.00057 D6 3.13233 0.00004 0.00035 0.00167 0.00202 3.13436 D7 -3.13902 0.00002 0.00010 0.00039 0.00048 -3.13853 D8 -0.00689 0.00005 0.00040 0.00175 0.00215 -0.00474 D9 3.13003 0.00004 0.00042 0.00135 0.00177 3.13180 D10 -0.00456 -0.00000 0.00006 0.00048 0.00055 -0.00401 D11 -0.01394 0.00002 0.00038 0.00128 0.00165 -0.01229 D12 3.13466 -0.00002 0.00002 0.00040 0.00043 3.13508 D13 -0.00144 0.00001 -0.00000 0.00029 0.00028 -0.00116 D14 3.14039 0.00000 0.00004 0.00008 0.00013 3.14052 D15 3.14089 0.00000 -0.00004 0.00010 0.00006 3.14094 D16 -0.00047 -0.00000 0.00001 -0.00010 -0.00010 -0.00057 D17 0.00009 -0.00001 -0.00001 0.00014 0.00013 0.00022 D18 3.14047 -0.00000 0.00003 0.00021 0.00025 3.14072 D19 3.14144 0.00000 -0.00005 0.00034 0.00028 -3.14146 D20 -0.00135 0.00000 -0.00001 0.00041 0.00040 -0.00096 D21 0.00144 0.00000 0.00004 -0.00034 -0.00029 0.00115 D22 3.13672 0.00001 0.00022 0.00027 0.00050 3.13721 D23 -3.13894 0.00000 0.00000 -0.00041 -0.00041 -3.13935 D24 -0.00367 0.00001 0.00018 0.00020 0.00038 -0.00329 D25 -0.00154 -0.00000 -0.00007 0.00011 0.00004 -0.00150 D26 -3.13319 -0.00004 -0.00038 -0.00132 -0.00171 -3.13489 D27 -3.13694 -0.00001 -0.00024 -0.00049 -0.00073 -3.13767 D28 0.01460 -0.00005 -0.00056 -0.00192 -0.00248 0.01212 D29 0.03225 -0.00011 -0.00114 -0.00489 -0.00603 0.02622 D30 -3.08802 0.00006 -0.00085 -0.00278 -0.00363 -3.09165 D31 -3.11950 -0.00007 -0.00082 -0.00343 -0.00425 -3.12374 D32 0.04341 0.00010 -0.00053 -0.00131 -0.00184 0.04157 D33 -0.03704 0.00010 0.00112 0.00503 0.00615 -0.03089 D34 3.08917 0.00012 0.00155 0.00594 0.00749 3.09666 D35 3.08391 -0.00008 0.00084 0.00296 0.00380 3.08771 D36 -0.07306 -0.00005 0.00127 0.00386 0.00513 -0.06793 D37 -0.10472 -0.00057 0.00000 0.00000 0.00000 -0.10472 D38 3.00741 0.00013 0.00607 0.00169 0.00777 3.01518 D39 3.05779 -0.00040 0.00029 0.00208 0.00237 3.06015 D40 -0.11327 0.00030 0.00636 0.00377 0.01014 -0.10313 D41 0.01655 -0.00003 -0.00035 -0.00205 -0.00240 0.01415 D42 -3.13179 -0.00000 -0.00019 -0.00083 -0.00101 -3.13280 D43 -3.11094 -0.00004 -0.00075 -0.00287 -0.00362 -3.11456 D44 0.02391 -0.00002 -0.00059 -0.00165 -0.00223 0.02168 D45 3.13532 0.00000 0.00014 0.00048 0.00062 3.13595 D46 -0.02395 0.00002 0.00046 0.00235 0.00281 -0.02114 D47 -0.02123 0.00002 0.00056 0.00136 0.00192 -0.01931 D48 3.10269 0.00004 0.00087 0.00323 0.00411 3.10680 D49 0.00906 -0.00003 -0.00040 -0.00112 -0.00152 0.00754 D50 -3.13953 0.00001 -0.00004 -0.00025 -0.00029 -3.13982 D51 -3.12580 -0.00006 -0.00056 -0.00234 -0.00290 -3.12870 D52 0.00880 -0.00002 -0.00021 -0.00147 -0.00168 0.00712 D53 -0.01061 0.00001 0.00022 0.00086 0.00109 -0.00953 D54 3.13665 -0.00000 0.00005 0.00039 0.00045 3.13710 D55 3.12418 0.00003 0.00039 0.00209 0.00248 3.12667 D56 -0.01174 0.00003 0.00022 0.00162 0.00185 -0.00989 D57 -0.00670 0.00000 0.00019 0.00031 0.00050 -0.00620 D58 -3.13953 -0.00001 -0.00004 -0.00036 -0.00040 -3.13993 D59 3.12906 0.00001 0.00036 0.00079 0.00116 3.13021 D60 -0.00377 0.00000 0.00014 0.00012 0.00026 -0.00351 D61 0.00981 -0.00000 -0.00022 -0.00063 -0.00085 0.00895 D62 -3.12497 -0.00001 -0.00039 -0.00117 -0.00156 -3.12653 D63 -3.14048 0.00001 0.00000 0.00004 0.00004 -3.14044 D64 0.00793 0.00000 -0.00016 -0.00051 -0.00067 0.00726 D65 0.00485 -0.00001 -0.00017 -0.00025 -0.00042 0.00443 D66 -3.11954 -0.00003 -0.00048 -0.00207 -0.00255 -3.12209 D67 3.13964 -0.00001 -0.00001 0.00029 0.00029 3.13992 D68 0.01524 -0.00002 -0.00031 -0.00152 -0.00184 0.01340 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.031836 0.001800 NO RMS Displacement 0.004731 0.001200 NO Predicted change in Energy=-4.198599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002259 0.061212 -0.001382 2 6 0 -0.009010 0.136980 1.425323 3 6 0 1.159368 0.259392 2.126838 4 6 0 2.393068 0.310056 1.424164 5 6 0 2.442446 0.239212 0.052985 6 6 0 1.247383 0.112433 -0.724560 7 6 0 1.231427 0.025958 -2.151448 8 6 0 -0.011391 -0.077338 -2.853215 9 6 0 -1.244858 -0.131914 -2.100439 10 6 0 -1.201268 -0.065743 -0.706414 11 1 0 -2.135818 -0.109423 -0.150137 12 6 0 -2.499276 -0.245970 -2.776316 13 6 0 -2.563851 -0.294678 -4.141180 14 6 0 -1.361768 -0.222812 -4.895281 15 6 0 -0.138961 -0.116170 -4.281404 16 1 0 0.736576 -0.047091 -4.913242 17 1 0 -1.410750 -0.247039 -5.980586 18 1 0 -3.519779 -0.379822 -4.649675 19 1 0 -3.403289 -0.288221 -2.173667 20 6 0 2.484705 0.010387 -2.937457 21 8 0 3.625082 0.165990 -2.523495 22 1 0 2.353985 -0.184544 -4.016200 23 1 0 3.389961 0.283515 -0.462765 24 1 0 3.319730 0.408143 1.983632 25 1 0 1.149384 0.317661 3.211653 26 1 0 -0.966952 0.095243 1.938082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428731 0.000000 3 C 2.432688 1.368289 0.000000 4 C 2.798517 2.408306 1.420681 0.000000 5 C 2.451780 2.811298 2.438762 1.373895 0.000000 6 C 1.444720 2.490205 2.856539 2.443085 1.431372 7 C 2.479115 3.787387 4.285256 3.770295 2.524197 8 C 2.855211 4.283903 5.126889 4.922140 3.816742 9 C 2.446915 3.745747 4.878862 5.084552 4.286162 10 C 1.396714 2.450894 3.702112 4.195216 3.734479 11 H 2.145534 2.658214 4.022299 4.813024 4.596009 12 C 3.745626 4.899168 6.138565 6.472111 5.714977 13 C 4.881223 6.139991 7.311457 7.477286 6.552791 14 C 5.087159 6.473750 7.476550 7.370083 6.258662 15 C 4.285877 5.713817 6.549219 6.256704 5.057360 16 H 4.968297 6.384919 7.059420 6.560048 5.258838 17 H 6.150589 7.547174 8.520112 8.343243 7.175482 18 H 5.845860 7.035494 8.259790 8.504658 7.618815 19 H 4.050670 4.965345 6.293811 6.848363 6.277641 20 C 3.848131 5.026777 5.240764 4.372864 2.999482 21 O 4.419236 5.366622 5.264416 4.137950 2.835885 22 H 4.661657 5.941152 6.273843 5.462940 4.092146 23 H 3.430663 3.890932 3.417919 2.134244 1.079697 24 H 3.885389 3.386110 2.170207 1.086889 2.127337 25 H 3.422812 2.136703 1.086425 2.177596 3.413992 26 H 2.166405 1.087344 2.140983 3.405876 3.898501 6 7 8 9 10 6 C 0.000000 7 C 1.429595 0.000000 8 C 2.480261 1.430994 0.000000 9 C 2.857274 2.481837 1.446061 0.000000 10 C 2.455191 2.830995 2.454525 1.396275 0.000000 11 H 3.438783 3.919427 3.438146 2.144293 1.088456 12 C 4.286678 3.792433 2.494779 1.429469 2.449857 13 C 5.134641 4.297206 2.867254 2.435335 3.702250 14 C 4.931021 3.783539 2.452492 2.798762 4.194882 15 C 3.824310 2.536706 1.434401 2.445376 3.729824 16 H 4.222728 2.806728 2.191822 3.441677 4.631737 17 H 5.900907 4.660250 3.430372 3.885397 5.281443 18 H 6.194730 5.383285 3.953170 3.425686 4.585133 19 H 4.887656 4.645406 3.465722 2.165321 2.655414 20 C 2.537379 1.479445 2.499057 3.824983 4.309262 21 O 2.982028 2.426441 3.659489 4.897351 5.162280 22 H 3.485349 2.186720 2.637997 4.077325 4.858870 23 H 2.165282 2.752681 4.172968 4.933164 4.610935 24 H 3.422918 4.648221 5.892974 6.148720 5.282077 25 H 3.942778 5.371655 6.187572 5.844043 4.585173 26 H 3.463125 4.643482 4.888702 4.054440 2.659734 11 12 13 14 15 11 H 0.000000 12 C 2.654724 0.000000 13 C 4.018203 1.367259 0.000000 14 C 4.809199 2.405093 1.420858 0.000000 15 C 4.588556 2.802361 2.435492 1.372398 0.000000 16 H 5.562526 3.882879 3.398559 2.105766 1.081923 17 H 5.876971 3.384115 2.171480 1.086680 2.126451 18 H 4.715326 2.137479 1.086101 2.177610 3.411022 19 H 2.394394 1.087295 2.139113 3.402832 3.889472 20 C 5.397475 4.993170 5.199032 4.322362 2.950565 21 O 6.236718 6.143403 6.413425 5.535812 4.163878 22 H 5.925404 5.009514 4.920657 3.818517 2.507945 23 H 5.548546 6.349487 7.022316 6.517860 5.214887 24 H 5.880803 7.546244 8.521960 8.344697 7.175522 25 H 4.719808 7.034641 8.259977 8.504139 7.615376 26 H 2.401832 4.968902 6.297583 6.852145 6.277920 16 17 18 19 20 16 H 0.000000 17 H 2.406286 0.000000 18 H 4.277469 2.497391 0.000000 19 H 4.970101 4.297039 2.480439 0.000000 20 C 2.638747 4.949896 6.256020 5.944831 0.000000 21 O 3.754965 6.122228 7.474463 7.051715 1.223126 22 H 1.854613 4.246875 5.911052 6.045815 1.103980 23 H 5.191965 7.333121 8.106463 7.028677 2.649187 24 H 7.378807 9.286305 9.560362 7.935177 5.007254 25 H 8.143548 9.558788 9.169953 7.077824 6.299925 26 H 7.061368 7.938477 7.081042 4.794712 5.974280 21 22 23 24 25 21 O 0.000000 22 H 1.991665 0.000000 23 H 2.077427 3.730848 0.000000 24 H 4.523945 6.105892 2.450576 0.000000 25 H 6.248521 7.344735 4.303800 2.495320 0.000000 26 H 6.402926 6.823516 4.978172 4.298327 2.479986 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9709490 0.4414234 0.3035231 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2263834958 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000314 -0.000015 0.000255 Rot= 1.000000 -0.000122 0.000003 -0.000210 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845654828 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017462 -0.000002588 -0.000017627 2 6 0.000015090 0.000000958 0.000013547 3 6 -0.000015093 -0.000008980 0.000002709 4 6 0.000008776 0.000000774 -0.000018282 5 6 0.000001993 0.000028328 0.000014712 6 6 0.000005801 -0.000261148 -0.000020377 7 6 -0.000055482 0.000500863 -0.000008314 8 6 -0.000005459 0.000018928 0.000033207 9 6 -0.000011073 -0.000005440 -0.000020042 10 6 0.000004771 0.000004620 0.000017281 11 1 0.000000172 -0.000001002 0.000001492 12 6 0.000007828 -0.000000128 0.000010142 13 6 0.000000861 0.000000699 -0.000013478 14 6 -0.000005018 -0.000001145 -0.000009741 15 6 0.000012945 -0.000001153 0.000040956 16 1 0.000027409 -0.000010179 -0.000005796 17 1 0.000001971 0.000003125 0.000000149 18 1 0.000000562 -0.000003256 0.000003358 19 1 0.000001991 0.000001201 0.000002698 20 6 0.000077424 -0.000544357 0.000005170 21 8 -0.000065445 0.000279040 -0.000023791 22 1 0.000003855 0.000007059 -0.000007258 23 1 0.000003881 -0.000013395 0.000001646 24 1 0.000000444 0.000004219 0.000001788 25 1 0.000001659 0.000001246 -0.000001191 26 1 -0.000002401 0.000001710 -0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544357 RMS 0.000095843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299404 RMS 0.000035688 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 60 out of 61 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= -4.65D-06 DEPred=-4.20D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 1.6864D+00 6.7227D-02 Trust test= 1.11D+00 RLast= 2.24D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00671 0.01296 0.01423 0.01646 0.01702 Eigenvalues --- 0.01820 0.01888 0.02015 0.02053 0.02083 Eigenvalues --- 0.02100 0.02155 0.02177 0.02208 0.02239 Eigenvalues --- 0.02402 0.02482 0.02532 0.02606 0.02648 Eigenvalues --- 0.02787 0.04349 0.12500 0.13319 0.13988 Eigenvalues --- 0.14443 0.15077 0.15255 0.15519 0.15796 Eigenvalues --- 0.15995 0.16039 0.19647 0.20620 0.21313 Eigenvalues --- 0.21511 0.22204 0.22440 0.22870 0.24255 Eigenvalues --- 0.24663 0.24960 0.28610 0.30782 0.32547 Eigenvalues --- 0.33041 0.33698 0.35011 0.35139 0.35148 Eigenvalues --- 0.35191 0.35202 0.35275 0.35287 0.35791 Eigenvalues --- 0.36076 0.37432 0.38022 0.38411 0.39253 Eigenvalues --- 0.40589 0.41838 0.43982 0.46037 0.48469 Eigenvalues --- 0.48855 0.49833 0.50361 0.52372 0.78366 Eigenvalues --- 0.867191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.33197305D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10496 -0.10496 Iteration 1 RMS(Cart)= 0.00056092 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69991 0.00001 0.00001 0.00003 0.00004 2.69995 R2 2.73013 0.00001 0.00001 0.00003 0.00004 2.73016 R3 2.63941 -0.00000 0.00000 -0.00003 -0.00003 2.63938 R4 2.58569 -0.00001 -0.00001 -0.00002 -0.00003 2.58567 R5 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R6 2.68470 0.00001 0.00001 0.00001 0.00002 2.68472 R7 2.05304 -0.00000 -0.00000 -0.00000 -0.00000 2.05304 R8 2.59628 -0.00001 -0.00001 -0.00002 -0.00003 2.59626 R9 2.05392 0.00000 -0.00000 0.00001 0.00000 2.05393 R10 2.70490 0.00001 0.00001 0.00003 0.00003 2.70493 R11 2.04033 0.00000 0.00000 -0.00000 0.00000 2.04033 R12 2.70154 -0.00003 -0.00002 -0.00005 -0.00008 2.70147 R13 2.70419 -0.00006 -0.00004 -0.00004 -0.00008 2.70410 R14 2.79575 0.00003 -0.00000 0.00015 0.00015 2.79590 R15 2.73266 -0.00002 0.00000 -0.00005 -0.00005 2.73261 R16 2.71063 -0.00004 -0.00003 -0.00002 -0.00005 2.71057 R17 2.63858 0.00001 0.00000 0.00003 0.00003 2.63861 R18 2.70130 -0.00001 -0.00001 -0.00001 -0.00003 2.70128 R19 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R20 2.58374 0.00002 0.00001 0.00002 0.00003 2.58377 R21 2.05469 -0.00000 0.00000 -0.00000 -0.00000 2.05469 R22 2.68503 0.00001 0.00000 0.00001 0.00001 2.68504 R23 2.05243 -0.00000 0.00000 -0.00001 -0.00000 2.05243 R24 2.59346 0.00001 0.00000 0.00000 0.00000 2.59346 R25 2.05353 -0.00000 -0.00000 0.00000 -0.00000 2.05353 R26 2.04454 0.00002 0.00002 0.00003 0.00005 2.04459 R27 2.31137 -0.00003 -0.00003 -0.00002 -0.00005 2.31133 R28 2.08622 0.00001 -0.00000 -0.00002 -0.00002 2.08620 A1 2.09678 -0.00001 -0.00002 -0.00001 -0.00002 2.09675 A2 2.09998 0.00000 0.00000 -0.00003 -0.00002 2.09996 A3 2.08642 0.00001 0.00002 0.00003 0.00005 2.08647 A4 2.10910 0.00000 0.00001 0.00003 0.00003 2.10913 A5 2.06352 -0.00001 -0.00000 -0.00004 -0.00004 2.06348 A6 2.11057 0.00000 -0.00000 0.00002 0.00001 2.11058 A7 2.08417 0.00000 0.00001 -0.00002 -0.00001 2.08416 A8 2.10469 0.00000 -0.00001 0.00003 0.00001 2.10470 A9 2.09432 -0.00000 0.00001 -0.00001 0.00000 2.09433 A10 2.12116 0.00000 -0.00000 0.00001 0.00000 2.12116 A11 2.08173 -0.00000 0.00001 -0.00001 -0.00000 2.08173 A12 2.08029 0.00000 -0.00000 0.00001 0.00000 2.08029 A13 2.11379 0.00000 -0.00000 0.00003 0.00003 2.11382 A14 2.10152 -0.00000 -0.00004 -0.00000 -0.00004 2.10149 A15 2.06786 0.00000 0.00004 -0.00003 0.00001 2.06787 A16 2.04137 0.00000 0.00001 -0.00004 -0.00002 2.04135 A17 2.08039 -0.00000 -0.00002 0.00001 -0.00001 2.08038 A18 2.16140 0.00000 0.00001 0.00003 0.00004 2.16144 A19 2.09848 -0.00000 0.00002 -0.00006 -0.00004 2.09844 A20 2.11936 0.00002 -0.00012 0.00014 0.00002 2.11938 A21 2.06511 -0.00002 0.00009 -0.00007 0.00002 2.06513 A22 2.08088 0.00003 0.00003 0.00009 0.00012 2.08100 A23 2.17423 -0.00006 -0.00004 -0.00012 -0.00016 2.17407 A24 2.02799 0.00003 0.00002 0.00003 0.00004 2.02804 A25 2.08439 -0.00002 -0.00002 -0.00003 -0.00006 2.08434 A26 2.10065 -0.00001 -0.00001 -0.00001 -0.00002 2.10063 A27 2.09813 0.00003 0.00003 0.00004 0.00007 2.09820 A28 2.13539 -0.00001 -0.00000 -0.00004 -0.00004 2.13535 A29 2.07457 0.00001 0.00001 0.00001 0.00002 2.07459 A30 2.07321 0.00001 -0.00001 0.00003 0.00002 2.07323 A31 2.11329 -0.00000 -0.00001 0.00000 -0.00000 2.11329 A32 2.06083 -0.00000 0.00003 -0.00005 -0.00002 2.06081 A33 2.10905 0.00001 -0.00002 0.00004 0.00002 2.10907 A34 2.08065 0.00000 0.00001 0.00000 0.00001 2.08066 A35 2.10799 -0.00000 -0.00003 -0.00000 -0.00003 2.10796 A36 2.09452 0.00000 0.00002 -0.00000 0.00002 2.09454 A37 2.11805 -0.00001 -0.00001 -0.00003 -0.00003 2.11801 A38 2.08381 0.00001 0.00001 0.00001 0.00002 2.08383 A39 2.08132 0.00000 -0.00001 0.00002 0.00001 2.08133 A40 2.12552 -0.00000 -0.00000 0.00001 0.00001 2.12553 A41 2.10339 -0.00001 -0.00001 -0.00002 -0.00003 2.10336 A42 2.05418 0.00001 0.00002 0.00001 0.00003 2.05420 A43 2.22517 -0.00005 -0.00014 -0.00013 -0.00027 2.22491 A44 2.00501 0.00003 0.00004 0.00020 0.00024 2.00525 A45 2.05282 0.00002 0.00011 -0.00008 0.00004 2.05285 D1 0.00075 -0.00000 -0.00006 0.00010 0.00004 0.00080 D2 -3.14133 -0.00000 -0.00003 0.00002 -0.00001 -3.14135 D3 3.13983 -0.00001 -0.00007 0.00019 0.00012 3.13996 D4 -0.00225 -0.00000 -0.00005 0.00011 0.00007 -0.00219 D5 0.00057 -0.00000 0.00004 -0.00015 -0.00011 0.00046 D6 3.13436 0.00001 0.00021 0.00005 0.00026 3.13462 D7 -3.13853 0.00000 0.00005 -0.00024 -0.00019 -3.13872 D8 -0.00474 0.00002 0.00023 -0.00005 0.00018 -0.00456 D9 3.13180 0.00002 0.00019 -0.00004 0.00014 3.13194 D10 -0.00401 0.00000 0.00006 -0.00006 -0.00000 -0.00401 D11 -0.01229 0.00001 0.00017 0.00005 0.00022 -0.01207 D12 3.13508 -0.00000 0.00004 0.00003 0.00008 3.13516 D13 -0.00116 0.00000 0.00003 0.00000 0.00003 -0.00112 D14 3.14052 -0.00000 0.00001 -0.00006 -0.00004 3.14047 D15 3.14094 0.00000 0.00001 0.00009 0.00009 3.14103 D16 -0.00057 -0.00000 -0.00001 0.00002 0.00001 -0.00055 D17 0.00022 -0.00000 0.00001 -0.00006 -0.00004 0.00018 D18 3.14072 -0.00000 0.00003 -0.00009 -0.00006 3.14066 D19 -3.14146 0.00000 0.00003 0.00001 0.00004 -3.14142 D20 -0.00096 -0.00000 0.00004 -0.00002 0.00002 -0.00094 D21 0.00115 -0.00000 -0.00003 -0.00000 -0.00003 0.00112 D22 3.13721 0.00000 0.00005 0.00022 0.00028 3.13749 D23 -3.13935 0.00000 -0.00004 0.00003 -0.00001 -3.13936 D24 -0.00329 0.00000 0.00004 0.00025 0.00029 -0.00299 D25 -0.00150 0.00000 0.00000 0.00010 0.00011 -0.00140 D26 -3.13489 -0.00001 -0.00018 -0.00010 -0.00028 -3.13518 D27 -3.13767 -0.00000 -0.00008 -0.00012 -0.00020 -3.13786 D28 0.01212 -0.00001 -0.00026 -0.00032 -0.00058 0.01154 D29 0.02622 -0.00004 -0.00063 0.00001 -0.00062 0.02560 D30 -3.09165 0.00004 -0.00038 -0.00028 -0.00067 -3.09232 D31 -3.12374 -0.00003 -0.00045 0.00022 -0.00022 -3.12397 D32 0.04157 0.00005 -0.00019 -0.00008 -0.00027 0.04130 D33 -0.03089 0.00004 0.00065 0.00002 0.00066 -0.03023 D34 3.09666 0.00004 0.00079 0.00016 0.00095 3.09760 D35 3.08771 -0.00004 0.00040 0.00031 0.00071 3.08842 D36 -0.06793 -0.00004 0.00054 0.00045 0.00099 -0.06694 D37 -0.10472 -0.00030 0.00000 0.00000 0.00000 -0.10472 D38 3.01518 -0.00003 0.00082 -0.00032 0.00049 3.01567 D39 3.06015 -0.00022 0.00025 -0.00029 -0.00004 3.06011 D40 -0.10313 0.00005 0.00106 -0.00062 0.00045 -0.10268 D41 0.01415 -0.00001 -0.00025 -0.00002 -0.00027 0.01388 D42 -3.13280 -0.00001 -0.00011 -0.00004 -0.00015 -3.13295 D43 -3.11456 -0.00001 -0.00038 -0.00015 -0.00053 -3.11508 D44 0.02168 -0.00001 -0.00023 -0.00017 -0.00040 0.02127 D45 3.13595 0.00001 0.00007 0.00002 0.00009 3.13603 D46 -0.02114 0.00001 0.00029 0.00010 0.00040 -0.02074 D47 -0.01931 0.00001 0.00020 0.00016 0.00036 -0.01894 D48 3.10680 0.00001 0.00043 0.00024 0.00067 3.10747 D49 0.00754 -0.00001 -0.00016 -0.00001 -0.00017 0.00737 D50 -3.13982 0.00000 -0.00003 -0.00000 -0.00003 -3.13986 D51 -3.12870 -0.00002 -0.00030 0.00001 -0.00030 -3.12900 D52 0.00712 -0.00000 -0.00018 0.00002 -0.00016 0.00696 D53 -0.00953 0.00000 0.00011 0.00008 0.00019 -0.00933 D54 3.13710 0.00000 0.00005 0.00004 0.00009 3.13719 D55 3.12667 0.00001 0.00026 0.00006 0.00032 3.12698 D56 -0.00989 0.00001 0.00019 0.00002 0.00022 -0.00967 D57 -0.00620 0.00000 0.00005 0.00003 0.00008 -0.00612 D58 -3.13993 -0.00000 -0.00004 -0.00004 -0.00009 -3.14001 D59 3.13021 0.00000 0.00012 0.00007 0.00019 3.13040 D60 -0.00351 0.00000 0.00003 -0.00001 0.00002 -0.00349 D61 0.00895 -0.00000 -0.00009 -0.00004 -0.00013 0.00882 D62 -3.12653 -0.00000 -0.00016 -0.00009 -0.00025 -3.12678 D63 -3.14044 0.00000 0.00000 0.00003 0.00004 -3.14041 D64 0.00726 0.00000 -0.00007 -0.00001 -0.00008 0.00718 D65 0.00443 -0.00000 -0.00004 -0.00006 -0.00010 0.00433 D66 -3.12209 -0.00000 -0.00027 -0.00014 -0.00041 -3.12249 D67 3.13992 -0.00000 0.00003 -0.00001 0.00002 3.13994 D68 0.01340 -0.00000 -0.00019 -0.00010 -0.00029 0.01311 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003180 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-6.603811D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002295 0.061236 -0.001397 2 6 0 -0.008977 0.136907 1.425334 3 6 0 1.159413 0.259083 2.126843 4 6 0 2.393113 0.309644 1.424140 5 6 0 2.442452 0.238882 0.052971 6 6 0 1.247367 0.112257 -0.724597 7 6 0 1.231336 0.026207 -2.151470 8 6 0 -0.011493 -0.077229 -2.853107 9 6 0 -1.244983 -0.131556 -2.100399 10 6 0 -1.201367 -0.065330 -0.706363 11 1 0 -2.135908 -0.108785 -0.150054 12 6 0 -2.499357 -0.245568 -2.776336 13 6 0 -2.563826 -0.294692 -4.141205 14 6 0 -1.361660 -0.223411 -4.895240 15 6 0 -0.138900 -0.116770 -4.281264 16 1 0 0.736797 -0.048534 -4.913017 17 1 0 -1.410523 -0.248204 -5.980537 18 1 0 -3.519736 -0.379883 -4.649721 19 1 0 -3.403411 -0.287543 -2.173729 20 6 0 2.484612 0.011286 -2.937644 21 8 0 3.624838 0.167174 -2.523446 22 1 0 2.354073 -0.182861 -4.016536 23 1 0 3.390000 0.282851 -0.462749 24 1 0 3.319797 0.407602 1.983597 25 1 0 1.149455 0.317319 3.211658 26 1 0 -0.966932 0.095337 1.938083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428751 0.000000 3 C 2.432717 1.368275 0.000000 4 C 2.798543 2.408293 1.420691 0.000000 5 C 2.451796 2.811278 2.438758 1.373880 0.000000 6 C 1.444741 2.490223 2.856572 2.443106 1.431389 7 C 2.479090 3.787368 4.285249 3.770285 2.524201 8 C 2.855085 4.283797 5.126795 4.922057 3.816682 9 C 2.446887 3.745741 4.878862 5.084563 4.286188 10 C 1.396700 2.450882 3.702105 4.195227 3.734508 11 H 2.145533 2.658204 4.022279 4.813025 4.596028 12 C 3.745629 4.899215 6.138602 6.472134 5.714993 13 C 4.881203 6.140023 7.311471 7.477268 6.552758 14 C 5.087101 6.473734 7.476513 7.370009 6.258576 15 C 4.285745 5.713710 6.549100 6.256560 5.057218 16 H 4.968130 6.384767 7.059239 6.559819 5.258602 17 H 6.150527 7.547156 8.520065 8.343145 7.175366 18 H 5.845845 7.035538 8.259814 8.504647 7.618784 19 H 4.050711 4.965440 6.293892 6.848429 6.277693 20 C 3.848213 5.026861 5.240856 4.372933 2.999558 21 O 4.419055 5.366413 5.264214 4.137738 2.835684 22 H 4.661909 5.941398 6.274044 5.463061 4.092257 23 H 3.430688 3.890912 3.417903 2.134209 1.079697 24 H 3.885417 3.386100 2.170216 1.086891 2.127327 25 H 3.422839 2.136696 1.086423 2.177606 3.413986 26 H 2.166396 1.087345 2.140978 3.405873 3.898481 6 7 8 9 10 6 C 0.000000 7 C 1.429555 0.000000 8 C 2.480159 1.430950 0.000000 9 C 2.857287 2.481865 1.446035 0.000000 10 C 2.455233 2.831034 2.454476 1.396290 0.000000 11 H 3.438824 3.919467 3.438115 2.144322 1.088456 12 C 4.286678 3.792412 2.494734 1.429455 2.449909 13 C 5.134590 4.297125 2.867210 2.435333 3.702303 14 C 4.930918 3.783412 2.452473 2.798782 4.194922 15 C 3.824142 2.536535 1.434373 2.445365 3.729799 16 H 4.222487 2.806474 2.191800 3.441680 4.631706 17 H 5.900781 4.660094 3.430355 3.885419 5.281487 18 H 6.194681 5.383201 3.953124 3.425669 4.585178 19 H 4.887694 4.645407 3.465673 2.165298 2.655473 20 C 2.537429 1.479524 2.499104 3.825083 4.309399 21 O 2.981819 2.426333 3.659414 4.897282 5.162180 22 H 3.485507 2.186944 2.638301 4.077674 4.859240 23 H 2.165304 2.752721 4.172964 4.933224 4.610990 24 H 3.422939 4.648216 5.892900 6.148735 5.282090 25 H 3.942809 5.371647 6.187475 5.844038 4.585158 26 H 3.463131 4.643448 4.888574 4.054397 2.659675 11 12 13 14 15 11 H 0.000000 12 C 2.654838 0.000000 13 C 4.018329 1.367273 0.000000 14 C 4.809303 2.405119 1.420864 0.000000 15 C 4.588573 2.802348 2.435476 1.372400 0.000000 16 H 5.562543 3.882901 3.398588 2.105806 1.081949 17 H 5.877088 3.384150 2.171500 1.086679 2.126460 18 H 4.715451 2.137472 1.086098 2.177626 3.411018 19 H 2.394531 1.087295 2.139139 3.402863 3.889460 20 C 5.397618 4.993189 5.198934 4.322161 2.950343 21 O 6.236613 6.143295 6.413270 5.535623 4.163684 22 H 5.925801 5.009772 4.920751 3.818434 2.507860 23 H 5.548587 6.349522 7.022296 6.517787 5.214776 24 H 5.880803 7.546267 8.521939 8.344616 7.175377 25 H 4.719776 7.034682 8.260001 8.504110 7.615259 26 H 2.401768 4.968933 6.297614 6.852132 6.277811 16 17 18 19 20 16 H 0.000000 17 H 2.406335 0.000000 18 H 4.277522 2.497437 0.000000 19 H 4.970125 4.297085 2.480442 0.000000 20 C 2.638282 4.949607 6.255911 5.944886 0.000000 21 O 3.754645 6.121999 7.474307 7.051620 1.223101 22 H 1.853996 4.246616 5.911123 6.046116 1.103967 23 H 5.191742 7.333009 8.106442 7.028743 2.649260 24 H 7.378566 9.286196 9.560348 7.935245 5.007316 25 H 8.143370 9.558753 9.169990 7.077912 6.300017 26 H 7.061230 7.938472 7.081088 4.794792 5.974356 21 22 23 24 25 21 O 0.000000 22 H 1.991654 0.000000 23 H 2.077259 3.730876 0.000000 24 H 4.523748 6.105970 2.450530 0.000000 25 H 6.248318 7.344936 4.303776 2.495330 0.000000 26 H 6.402715 6.823780 4.978153 4.298329 2.479993 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9709790 0.4414312 0.3035280 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2327082661 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000026 -0.000075 0.000017 Rot= 1.000000 -0.000026 -0.000005 -0.000040 Ang= -0.01 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) = -652.845654896 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000252 -0.000001693 -0.000000187 2 6 0.000002208 -0.000000443 0.000000610 3 6 -0.000005801 0.000000588 0.000000814 4 6 0.000003283 -0.000000317 -0.000005622 5 6 0.000004965 -0.000000590 0.000006677 6 6 0.000006522 -0.000213524 0.000007438 7 6 -0.000027351 0.000457089 -0.000038555 8 6 0.000001453 0.000001309 0.000001915 9 6 -0.000008513 -0.000002748 -0.000000949 10 6 0.000000159 0.000000186 -0.000001120 11 1 0.000000335 0.000000542 0.000001079 12 6 0.000004503 -0.000000046 0.000001651 13 6 0.000002270 0.000002267 -0.000002933 14 6 -0.000005063 -0.000002908 -0.000003688 15 6 0.000006328 0.000001787 0.000006709 16 1 -0.000001205 -0.000002239 -0.000000472 17 1 0.000000244 0.000001000 0.000000351 18 1 0.000000006 -0.000001048 0.000000245 19 1 0.000000215 0.000000529 0.000000005 20 6 0.000037622 -0.000504173 0.000065579 21 8 -0.000020958 0.000264280 -0.000041146 22 1 0.000000443 -0.000000966 -0.000000221 23 1 -0.000001734 0.000001847 0.000001683 24 1 -0.000000349 0.000000141 0.000001057 25 1 0.000001260 0.000000136 -0.000000201 26 1 -0.000001094 -0.000001005 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504173 RMS 0.000086912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283241 RMS 0.000031500 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 60 out of 61 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= -6.88D-08 DEPred=-6.60D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.72D-03 DXMaxT set to 1.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00651 0.01274 0.01438 0.01649 0.01712 Eigenvalues --- 0.01815 0.01890 0.02014 0.02070 0.02084 Eigenvalues --- 0.02100 0.02152 0.02181 0.02207 0.02243 Eigenvalues --- 0.02399 0.02478 0.02534 0.02606 0.02644 Eigenvalues --- 0.02788 0.04251 0.12501 0.13319 0.14027 Eigenvalues --- 0.14452 0.15102 0.15237 0.15518 0.15787 Eigenvalues --- 0.15995 0.16016 0.19474 0.20635 0.21317 Eigenvalues --- 0.21525 0.22188 0.22325 0.22914 0.24248 Eigenvalues --- 0.24608 0.24948 0.28500 0.30782 0.32585 Eigenvalues --- 0.32996 0.33679 0.35009 0.35139 0.35147 Eigenvalues --- 0.35191 0.35201 0.35275 0.35286 0.35784 Eigenvalues --- 0.36093 0.37418 0.38031 0.38384 0.39225 Eigenvalues --- 0.40594 0.41842 0.43903 0.46043 0.48485 Eigenvalues --- 0.48828 0.49805 0.50395 0.52447 0.78818 Eigenvalues --- 0.869001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.44910137D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03528 -0.03096 -0.00432 Iteration 1 RMS(Cart)= 0.00007375 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69995 -0.00000 0.00000 -0.00000 0.00000 2.69995 R2 2.73016 0.00000 0.00000 0.00000 0.00001 2.73017 R3 2.63938 0.00000 -0.00000 0.00000 0.00000 2.63938 R4 2.58567 -0.00000 -0.00000 -0.00000 -0.00000 2.58566 R5 2.05478 0.00000 0.00000 0.00000 0.00000 2.05479 R6 2.68472 0.00000 0.00000 0.00001 0.00001 2.68473 R7 2.05304 -0.00000 -0.00000 -0.00000 -0.00000 2.05304 R8 2.59626 -0.00000 -0.00000 -0.00001 -0.00001 2.59625 R9 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R10 2.70493 0.00001 0.00000 0.00001 0.00001 2.70495 R11 2.04033 -0.00000 0.00000 -0.00001 -0.00001 2.04033 R12 2.70147 -0.00000 -0.00000 -0.00000 -0.00001 2.70146 R13 2.70410 -0.00000 -0.00000 -0.00000 -0.00001 2.70410 R14 2.79590 0.00000 0.00001 0.00001 0.00001 2.79591 R15 2.73261 0.00000 -0.00000 0.00000 0.00000 2.73261 R16 2.71057 -0.00000 -0.00000 -0.00000 -0.00001 2.71056 R17 2.63861 -0.00000 0.00000 0.00000 0.00000 2.63861 R18 2.70128 -0.00000 -0.00000 -0.00001 -0.00001 2.70127 R19 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R20 2.58377 0.00000 0.00000 0.00000 0.00001 2.58378 R21 2.05469 -0.00000 0.00000 -0.00000 -0.00000 2.05469 R22 2.68504 -0.00000 0.00000 -0.00001 -0.00001 2.68504 R23 2.05243 -0.00000 -0.00000 0.00000 -0.00000 2.05243 R24 2.59346 0.00000 0.00000 0.00001 0.00001 2.59347 R25 2.05353 -0.00000 -0.00000 -0.00000 -0.00000 2.05353 R26 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R27 2.31133 0.00000 -0.00000 0.00000 -0.00000 2.31132 R28 2.08620 0.00000 -0.00000 0.00000 -0.00000 2.08620 A1 2.09675 0.00000 -0.00000 0.00000 -0.00000 2.09675 A2 2.09996 -0.00000 -0.00000 -0.00001 -0.00001 2.09994 A3 2.08647 0.00000 0.00000 0.00001 0.00001 2.08649 A4 2.10913 0.00000 0.00000 0.00000 0.00000 2.10913 A5 2.06348 -0.00000 -0.00000 -0.00001 -0.00001 2.06347 A6 2.11058 0.00000 0.00000 0.00001 0.00001 2.11059 A7 2.08416 0.00000 -0.00000 -0.00000 -0.00000 2.08416 A8 2.10470 0.00000 -0.00000 0.00001 0.00001 2.10471 A9 2.09433 -0.00000 0.00000 -0.00001 -0.00001 2.09432 A10 2.12116 0.00000 -0.00000 0.00000 0.00000 2.12116 A11 2.08173 -0.00000 0.00000 -0.00001 -0.00001 2.08172 A12 2.08029 0.00000 -0.00000 0.00000 0.00000 2.08030 A13 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A14 2.10149 -0.00000 -0.00000 0.00000 -0.00000 2.10148 A15 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04134 A17 2.08038 -0.00000 -0.00000 -0.00001 -0.00001 2.08036 A18 2.16144 0.00000 0.00000 0.00002 0.00002 2.16146 A19 2.09844 -0.00000 -0.00000 0.00000 0.00000 2.09845 A20 2.11938 0.00000 -0.00000 -0.00001 -0.00001 2.11937 A21 2.06513 -0.00000 0.00000 0.00000 0.00001 2.06514 A22 2.08100 0.00001 0.00001 0.00001 0.00002 2.08102 A23 2.17407 -0.00001 -0.00001 -0.00001 -0.00002 2.17406 A24 2.02804 0.00000 0.00000 -0.00000 0.00000 2.02804 A25 2.08434 -0.00000 -0.00000 -0.00001 -0.00002 2.08432 A26 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A27 2.09820 0.00000 0.00000 0.00002 0.00002 2.09822 A28 2.13535 -0.00000 -0.00000 0.00000 0.00000 2.13535 A29 2.07459 -0.00000 0.00000 -0.00001 -0.00001 2.07458 A30 2.07323 0.00000 0.00000 0.00001 0.00001 2.07324 A31 2.11329 0.00000 -0.00000 0.00000 0.00000 2.11329 A32 2.06081 -0.00000 0.00000 -0.00000 -0.00000 2.06081 A33 2.10907 -0.00000 -0.00000 -0.00000 -0.00000 2.10907 A34 2.08066 0.00000 0.00000 0.00000 0.00000 2.08066 A35 2.10796 -0.00000 -0.00000 -0.00000 -0.00001 2.10795 A36 2.09454 0.00000 0.00000 0.00000 0.00000 2.09455 A37 2.11801 -0.00000 -0.00000 -0.00001 -0.00001 2.11800 A38 2.08383 0.00000 0.00000 0.00001 0.00001 2.08384 A39 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A40 2.12553 0.00000 0.00000 0.00000 0.00000 2.12553 A41 2.10336 0.00000 -0.00000 0.00001 0.00001 2.10337 A42 2.05420 -0.00000 0.00000 -0.00001 -0.00001 2.05419 A43 2.22491 0.00000 -0.00002 0.00002 0.00000 2.22491 A44 2.00525 0.00000 0.00001 -0.00001 -0.00000 2.00524 A45 2.05285 -0.00000 0.00001 -0.00001 0.00000 2.05285 D1 0.00080 -0.00000 -0.00000 0.00002 0.00002 0.00082 D2 -3.14135 0.00000 -0.00000 0.00002 0.00002 -3.14132 D3 3.13996 -0.00001 0.00000 0.00005 0.00005 3.14001 D4 -0.00219 -0.00000 0.00000 0.00005 0.00005 -0.00214 D5 0.00046 0.00000 -0.00000 -0.00003 -0.00004 0.00042 D6 3.13462 0.00001 0.00002 -0.00006 -0.00004 3.13458 D7 -3.13872 0.00001 -0.00000 -0.00006 -0.00006 -3.13878 D8 -0.00456 0.00001 0.00002 -0.00008 -0.00007 -0.00463 D9 3.13194 0.00001 0.00001 0.00002 0.00004 3.13198 D10 -0.00401 0.00000 0.00000 0.00003 0.00003 -0.00398 D11 -0.01207 0.00001 0.00001 0.00005 0.00006 -0.01201 D12 3.13516 -0.00000 0.00000 0.00006 0.00006 3.13522 D13 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D14 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 D15 3.14103 -0.00000 0.00000 -0.00000 0.00000 3.14104 D16 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D17 0.00018 0.00000 -0.00000 -0.00001 -0.00001 0.00017 D18 3.14066 0.00000 -0.00000 -0.00001 -0.00001 3.14064 D19 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14143 D20 -0.00094 -0.00000 0.00000 -0.00002 -0.00001 -0.00095 D21 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D22 3.13749 -0.00000 0.00001 -0.00004 -0.00003 3.13746 D23 -3.13936 0.00000 -0.00000 0.00000 0.00000 -3.13936 D24 -0.00299 -0.00000 0.00001 -0.00003 -0.00002 -0.00301 D25 -0.00140 -0.00000 0.00000 0.00002 0.00003 -0.00137 D26 -3.13518 -0.00001 -0.00002 0.00005 0.00003 -3.13515 D27 -3.13786 0.00000 -0.00001 0.00006 0.00005 -3.13782 D28 0.01154 -0.00000 -0.00003 0.00008 0.00005 0.01159 D29 0.02560 -0.00003 -0.00005 0.00004 -0.00000 0.02560 D30 -3.09232 0.00004 -0.00004 0.00008 0.00004 -3.09227 D31 -3.12397 -0.00003 -0.00003 0.00002 -0.00001 -3.12398 D32 0.04130 0.00005 -0.00002 0.00006 0.00004 0.04134 D33 -0.03023 0.00003 0.00005 0.00003 0.00007 -0.03015 D34 3.09760 0.00003 0.00007 0.00002 0.00009 3.09769 D35 3.08842 -0.00004 0.00004 -0.00001 0.00003 3.08845 D36 -0.06694 -0.00004 0.00006 -0.00001 0.00004 -0.06690 D37 -0.10472 -0.00028 0.00000 0.00000 0.00000 -0.10472 D38 3.01567 -0.00004 0.00005 -0.00007 -0.00001 3.01566 D39 3.06011 -0.00021 0.00001 0.00004 0.00005 3.06016 D40 -0.10268 0.00004 0.00006 -0.00003 0.00003 -0.10265 D41 0.01388 -0.00001 -0.00002 -0.00006 -0.00008 0.01380 D42 -3.13295 -0.00001 -0.00001 -0.00007 -0.00008 -3.13303 D43 -3.11508 -0.00001 -0.00003 -0.00006 -0.00009 -3.11518 D44 0.02127 -0.00000 -0.00002 -0.00007 -0.00009 0.02118 D45 3.13603 0.00001 0.00001 0.00005 0.00005 3.13609 D46 -0.02074 0.00001 0.00003 0.00007 0.00009 -0.02064 D47 -0.01894 0.00000 0.00002 0.00005 0.00007 -0.01888 D48 3.10747 0.00000 0.00004 0.00006 0.00011 3.10758 D49 0.00737 -0.00001 -0.00001 0.00002 0.00001 0.00738 D50 -3.13986 0.00000 -0.00000 0.00002 0.00001 -3.13984 D51 -3.12900 -0.00001 -0.00002 0.00003 0.00001 -3.12899 D52 0.00696 -0.00000 -0.00001 0.00002 0.00001 0.00697 D53 -0.00933 0.00000 0.00001 0.00003 0.00004 -0.00929 D54 3.13719 0.00000 0.00001 0.00004 0.00005 3.13724 D55 3.12698 0.00001 0.00002 0.00002 0.00005 3.12703 D56 -0.00967 0.00001 0.00002 0.00003 0.00005 -0.00963 D57 -0.00612 0.00000 0.00001 0.00002 0.00003 -0.00609 D58 -3.14001 -0.00000 -0.00000 -0.00001 -0.00001 -3.14003 D59 3.13040 0.00000 0.00001 0.00001 0.00003 3.13043 D60 -0.00349 0.00000 0.00000 -0.00002 -0.00002 -0.00351 D61 0.00882 -0.00000 -0.00001 -0.00005 -0.00005 0.00877 D62 -3.12678 -0.00000 -0.00002 -0.00002 -0.00003 -3.12681 D63 -3.14041 -0.00000 0.00000 -0.00001 -0.00001 -3.14042 D64 0.00718 0.00000 -0.00001 0.00002 0.00001 0.00719 D65 0.00433 0.00000 -0.00001 0.00001 0.00000 0.00434 D66 -3.12249 0.00000 -0.00003 -0.00001 -0.00003 -3.12253 D67 3.13994 -0.00000 0.00000 -0.00002 -0.00002 3.13992 D68 0.01311 0.00000 -0.00002 -0.00004 -0.00006 0.01306 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.218541D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4288 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4447 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3967 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4207 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3739 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4314 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0797 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4296 -DE/DX = 0.0 ! ! R13 R(7,8) 1.431 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4795 -DE/DX = 0.0 ! ! R15 R(8,9) 1.446 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4344 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3963 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4295 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3673 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4209 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0861 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3724 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0819 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2231 -DE/DX = 0.0 ! ! R28 R(20,22) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1352 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.3186 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8443 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2285 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.9272 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4136 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5904 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.996 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5335 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.2744 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.1921 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.113 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.4063 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.4801 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.9605 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.1967 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.8413 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2319 -DE/DX = 0.0 ! ! A20 A(6,7,20) 121.4316 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.3231 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.2326 -DE/DX = 0.0 ! ! A23 A(7,8,15) 124.5652 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.1979 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.4237 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.3574 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.2182 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3465 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8654 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.7874 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0826 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.0757 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8411 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.213 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.7771 -DE/DX = 0.0 ! ! A36 A(14,13,18) 120.0085 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.3531 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3947 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2512 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.7838 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.5136 -DE/DX = 0.0 ! ! A42 A(14,15,16) 117.6971 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.4777 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.8921 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.6197 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0457 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) -179.9859 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.9063 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) -0.1253 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0261 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.6002 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -179.8355 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) -0.2614 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) 179.4471 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -0.23 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.6915 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) 179.6314 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0645 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9358 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.968 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) -0.0317 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0101 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) 179.9465 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.9902 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) -0.0538 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0643 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) 179.765 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.8722 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) -0.1715 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.08 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.6324 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) -179.7863 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) 0.6612 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 1.4668 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) -177.1766 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -178.9902 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) 2.3664 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -1.7319 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) 177.4796 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) 176.9532 -DE/DX = 0.0 ! ! D36 D(20,7,8,15) -3.8353 -DE/DX = 0.0 ! ! D37 D(6,7,20,21) -6.0 -DE/DX = -0.0003 ! ! D38 D(6,7,20,22) 172.7852 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) 175.3314 -DE/DX = -0.0002 ! ! D40 D(8,7,20,22) -5.8833 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 0.7951 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) -179.5047 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) -178.4812 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) 1.2189 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) 179.6814 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) -1.1882 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -1.0854 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 178.0449 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 0.4221 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) -179.9005 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -179.2784 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) 0.3989 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) -0.5348 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) 179.748 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) 179.1629 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) -0.5543 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) -0.3505 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.9095 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) 179.3589 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) -0.2001 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 0.5054 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) -179.1511 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) -179.9322 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) 0.4113 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) 0.2481 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -178.9057 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) 179.9051 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.7513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00685479 RMS(Int)= 0.00575295 Iteration 2 RMS(Cart)= 0.00017050 RMS(Int)= 0.00575124 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00575124 Iteration 1 RMS(Cart)= 0.00291357 RMS(Int)= 0.00244723 Iteration 2 RMS(Cart)= 0.00124077 RMS(Int)= 0.00272987 Iteration 3 RMS(Cart)= 0.00052839 RMS(Int)= 0.00299407 Iteration 4 RMS(Cart)= 0.00022502 RMS(Int)= 0.00312564 Iteration 5 RMS(Cart)= 0.00009583 RMS(Int)= 0.00318462 Iteration 6 RMS(Cart)= 0.00004081 RMS(Int)= 0.00321023 Iteration 7 RMS(Cart)= 0.00001738 RMS(Int)= 0.00322123 Iteration 8 RMS(Cart)= 0.00000740 RMS(Int)= 0.00322592 Iteration 9 RMS(Cart)= 0.00000315 RMS(Int)= 0.00322793 Iteration 10 RMS(Cart)= 0.00000134 RMS(Int)= 0.00322878 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00322915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001853 0.056430 -0.001370 2 6 0 -0.008603 0.135284 1.425187 3 6 0 1.159381 0.264236 2.126184 4 6 0 2.392720 0.318925 1.423116 5 6 0 2.442159 0.244831 0.052130 6 6 0 1.247518 0.110467 -0.724814 7 6 0 1.231549 0.017761 -2.151194 8 6 0 -0.011436 -0.080035 -2.853226 9 6 0 -1.244678 -0.137210 -2.100321 10 6 0 -1.200747 -0.073891 -0.706083 11 1 0 -2.135145 -0.118648 -0.149635 12 6 0 -2.499237 -0.248892 -2.776271 13 6 0 -2.564146 -0.292326 -4.141324 14 6 0 -1.362270 -0.217238 -4.895487 15 6 0 -0.139292 -0.113092 -4.281489 16 1 0 0.736239 -0.042607 -4.913222 17 1 0 -1.411510 -0.237399 -5.980863 18 1 0 -3.520218 -0.375505 -4.649869 19 1 0 -3.403121 -0.292986 -2.173560 20 6 0 2.483958 0.024997 -2.938892 21 8 0 3.628153 0.105421 -2.513748 22 1 0 2.352955 -0.163297 -4.018767 23 1 0 3.389442 0.291193 -0.463861 24 1 0 3.319045 0.422431 1.982172 25 1 0 1.149355 0.325159 3.210851 26 1 0 -0.966331 0.091409 1.938172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428751 0.000000 3 C 2.432721 1.368288 0.000000 4 C 2.798579 2.408335 1.420711 0.000000 5 C 2.451846 2.811320 2.438769 1.373877 0.000000 6 C 1.444720 2.490172 2.856501 2.443061 1.431385 7 C 2.478814 3.787122 4.285081 3.770240 2.524237 8 C 2.855135 4.283829 5.126778 4.922015 3.816642 9 C 2.446980 3.745844 4.878935 5.084617 4.286230 10 C 1.396765 2.450974 3.702198 4.195331 3.734600 11 H 2.145593 2.658332 4.022419 4.813167 4.596144 12 C 3.745695 4.899297 6.138636 6.472134 5.714981 13 C 4.881209 6.140008 7.311366 7.477108 6.552609 14 C 5.087044 6.473609 7.476256 7.369679 6.258283 15 C 4.285679 5.713573 6.548832 6.256216 5.056901 16 H 4.967986 6.384502 7.058784 6.559254 5.258089 17 H 6.150432 7.546962 8.519703 8.342696 7.174978 18 H 5.845853 7.035528 8.259710 8.504481 7.618631 19 H 4.050818 4.965596 6.294022 6.848524 6.277757 20 C 3.848283 5.026949 5.240871 4.372852 2.999381 21 O 4.414905 5.361166 5.258234 4.131680 2.830150 22 H 4.661854 5.941611 6.274378 5.463352 4.092277 23 H 3.430727 3.890953 3.417927 2.134223 1.079695 24 H 3.885454 3.386137 2.170233 1.086892 2.127330 25 H 3.422843 2.136706 1.086423 2.177611 3.413988 26 H 2.166394 1.087346 2.140998 3.405917 3.898525 6 7 8 9 10 6 C 0.000000 7 C 1.429479 0.000000 8 C 2.480200 1.430882 0.000000 9 C 2.857342 2.481594 1.446037 0.000000 10 C 2.455268 2.830691 2.454531 1.396367 0.000000 11 H 3.438856 3.919117 3.438174 2.144400 1.088456 12 C 4.286699 3.792175 2.494713 1.429440 2.449976 13 C 5.134546 4.296984 2.867158 2.435313 3.702358 14 C 4.930811 3.783420 2.452429 2.798783 4.194967 15 C 3.824024 2.536628 1.434355 2.445394 3.729846 16 H 4.222275 2.806737 2.191804 3.441714 4.631729 17 H 5.900635 4.660175 3.430319 3.885419 5.281521 18 H 6.194637 5.383059 3.953072 3.425647 4.585233 19 H 4.887747 4.645129 3.465663 2.165295 2.655549 20 C 2.537368 1.479543 2.499072 3.825211 4.309555 21 O 2.977874 2.425457 3.660088 4.896353 5.159272 22 H 3.485264 2.185901 2.637378 4.077264 4.859081 23 H 2.165317 2.752882 4.172870 4.933214 4.611051 24 H 3.422911 4.648237 5.892847 6.148782 5.282194 25 H 3.942738 5.371478 6.187459 5.844119 4.585258 26 H 3.463088 4.643169 4.888631 4.054525 2.659766 11 12 13 14 15 11 H 0.000000 12 C 2.654947 0.000000 13 C 4.018431 1.367285 0.000000 14 C 4.809384 2.405155 1.420882 0.000000 15 C 4.588646 2.802403 2.435505 1.372412 0.000000 16 H 5.562589 3.882966 3.398636 2.105838 1.081948 17 H 5.877157 3.384183 2.171518 1.086680 2.126468 18 H 4.715560 2.137475 1.086098 2.177640 3.411044 19 H 2.394667 1.087295 2.139153 3.402895 3.889512 20 C 5.397842 4.993365 5.199027 4.322084 2.950097 21 O 6.233365 6.143238 6.414964 5.539053 4.167289 22 H 5.925810 5.009480 4.920320 3.817649 2.506559 23 H 5.548672 6.349447 7.022067 6.517406 5.214373 24 H 5.880948 7.546248 8.521738 8.344224 7.174979 25 H 4.719933 7.034728 8.259894 8.503833 7.614974 26 H 2.401913 4.969062 6.297661 6.852074 6.277738 16 17 18 19 20 16 H 0.000000 17 H 2.406372 0.000000 18 H 4.277570 2.497452 0.000000 19 H 4.970185 4.297111 2.480449 0.000000 20 C 2.637625 4.949455 6.256034 5.945127 0.000000 21 O 3.760659 6.126713 7.476196 7.050763 1.223274 22 H 1.851590 4.245764 5.910793 6.045992 1.103968 23 H 5.191119 7.332521 8.106204 7.028744 2.648876 24 H 7.377913 9.285658 9.560135 7.935328 5.007214 25 H 8.142879 9.558353 9.169883 7.078066 6.300048 26 H 7.061041 7.938351 7.081145 4.795001 5.974501 21 22 23 24 25 21 O 0.000000 22 H 1.990835 0.000000 23 H 2.072084 3.730713 0.000000 24 H 4.517669 6.106363 2.450562 0.000000 25 H 6.242095 7.345381 4.303795 2.495329 0.000000 26 H 6.397583 6.824050 4.978196 4.298367 2.480016 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9716837 0.4413548 0.3035819 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2917181165 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= -0.000878 0.000946 0.000578 Rot= 0.999998 0.000888 0.000199 0.001704 Ang= 0.22 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) = -652.845265315 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005362 -0.000112876 0.000026472 2 6 -0.000022968 -0.000013275 -0.000020221 3 6 0.000037326 -0.000041508 0.000004997 4 6 -0.000088725 0.000074013 0.000047364 5 6 0.000023407 0.000174095 0.000042103 6 6 -0.000015822 -0.001002858 0.000109017 7 6 -0.000134081 0.005148571 -0.000480481 8 6 -0.000040489 0.000086910 0.000018772 9 6 -0.000017194 -0.000214165 0.000056629 10 6 0.000023079 0.000159178 -0.000057983 11 1 0.000000814 -0.000019247 -0.000000897 12 6 -0.000002855 -0.000051094 -0.000010140 13 6 -0.000001411 0.000035554 0.000003501 14 6 0.000002921 0.000010917 0.000022380 15 6 -0.000038013 -0.000143357 -0.000039618 16 1 -0.000049001 -0.000049651 0.000003011 17 1 -0.000002292 0.000028153 0.000000236 18 1 0.000000805 -0.000010471 0.000000201 19 1 0.000001999 -0.000044172 -0.000000325 20 6 0.000482278 -0.011223038 0.001469427 21 8 0.000014535 0.004007046 -0.000708274 22 1 -0.000105165 0.003339804 -0.000568372 23 1 -0.000067971 -0.000158582 0.000075022 24 1 -0.000003991 0.000040916 -0.000000390 25 1 -0.000002126 -0.000020000 0.000003948 26 1 -0.000000425 -0.000000865 0.000003621 ------------------------------------------------------------------- Cartesian Forces: Max 0.011223038 RMS 0.001537553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003986482 RMS 0.000601554 Search for a local minimum. Step number 1 out of a maximum of 151 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00651 0.01276 0.01439 0.01649 0.01712 Eigenvalues --- 0.01815 0.01890 0.02015 0.02071 0.02083 Eigenvalues --- 0.02100 0.02152 0.02181 0.02207 0.02243 Eigenvalues --- 0.02399 0.02479 0.02535 0.02606 0.02645 Eigenvalues --- 0.02788 0.04265 0.12500 0.13319 0.14026 Eigenvalues --- 0.14453 0.15102 0.15236 0.15518 0.15786 Eigenvalues --- 0.15995 0.16016 0.19471 0.20635 0.21315 Eigenvalues --- 0.21525 0.22182 0.22324 0.22914 0.24248 Eigenvalues --- 0.24608 0.24950 0.28497 0.30776 0.32582 Eigenvalues --- 0.32996 0.33677 0.35009 0.35139 0.35147 Eigenvalues --- 0.35191 0.35201 0.35275 0.35286 0.35783 Eigenvalues --- 0.36093 0.37412 0.38031 0.38381 0.39225 Eigenvalues --- 0.40594 0.41842 0.43901 0.46040 0.48484 Eigenvalues --- 0.48828 0.49804 0.50394 0.52444 0.78708 Eigenvalues --- 0.868981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.55380866D-04 EMin= 6.51497514D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02859561 RMS(Int)= 0.00090964 Iteration 2 RMS(Cart)= 0.00089284 RMS(Int)= 0.00019968 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00019968 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69995 -0.00002 0.00000 -0.00002 -0.00002 2.69992 R2 2.73013 0.00009 0.00000 -0.00019 -0.00019 2.72994 R3 2.63950 -0.00009 0.00000 -0.00056 -0.00054 2.63896 R4 2.58569 -0.00005 0.00000 -0.00025 -0.00024 2.58545 R5 2.05479 0.00000 0.00000 0.00005 0.00005 2.05483 R6 2.68475 -0.00008 0.00000 -0.00009 -0.00008 2.68467 R7 2.05304 0.00000 0.00000 -0.00002 -0.00002 2.05302 R8 2.59625 0.00006 0.00000 -0.00003 -0.00003 2.59622 R9 2.05393 0.00000 0.00000 0.00005 0.00005 2.05398 R10 2.70493 0.00007 0.00000 0.00063 0.00063 2.70555 R11 2.04033 -0.00010 0.00000 -0.00044 -0.00044 2.03989 R12 2.70132 0.00032 0.00000 0.00124 0.00122 2.70255 R13 2.70398 0.00021 0.00000 0.00187 0.00185 2.70583 R14 2.79593 0.00021 0.00000 0.00006 0.00006 2.79599 R15 2.73261 0.00002 0.00000 0.00094 0.00092 2.73353 R16 2.71054 0.00007 0.00000 0.00036 0.00035 2.71089 R17 2.63875 -0.00015 0.00000 -0.00045 -0.00043 2.63832 R18 2.70125 0.00001 0.00000 -0.00020 -0.00021 2.70104 R19 2.05688 -0.00000 0.00000 0.00003 0.00003 2.05692 R20 2.58379 -0.00005 0.00000 -0.00026 -0.00025 2.58355 R21 2.05469 0.00000 0.00000 -0.00002 -0.00002 2.05467 R22 2.68508 -0.00004 0.00000 -0.00052 -0.00051 2.68457 R23 2.05243 0.00000 0.00000 -0.00004 -0.00004 2.05239 R24 2.59348 -0.00001 0.00000 0.00017 0.00018 2.59366 R25 2.05353 -0.00000 0.00000 -0.00001 -0.00001 2.05351 R26 2.04458 -0.00004 0.00000 -0.00048 -0.00048 2.04410 R27 2.31165 0.00003 0.00000 0.00016 0.00016 2.31182 R28 2.08620 -0.00000 0.00000 -0.00161 -0.00161 2.08459 A1 2.09671 0.00010 0.00000 0.00103 0.00103 2.09774 A2 2.10001 -0.00017 0.00000 -0.00105 -0.00103 2.09898 A3 2.08647 0.00007 0.00000 0.00002 -0.00000 2.08647 A4 2.10912 0.00002 0.00000 0.00003 0.00002 2.10914 A5 2.06347 -0.00001 0.00000 -0.00042 -0.00042 2.06306 A6 2.11059 -0.00001 0.00000 0.00039 0.00040 2.11099 A7 2.08418 -0.00004 0.00000 -0.00058 -0.00057 2.08361 A8 2.10470 0.00002 0.00000 0.00053 0.00053 2.10523 A9 2.09431 0.00002 0.00000 0.00005 0.00005 2.09435 A10 2.12115 0.00005 0.00000 0.00039 0.00039 2.12154 A11 2.08173 -0.00002 0.00000 -0.00021 -0.00021 2.08152 A12 2.08030 -0.00002 0.00000 -0.00018 -0.00018 2.08012 A13 2.11376 0.00005 0.00000 0.00047 0.00046 2.11422 A14 2.10152 -0.00005 0.00000 -0.00054 -0.00054 2.10098 A15 2.06790 -0.00001 0.00000 0.00009 0.00009 2.06799 A16 2.04144 -0.00018 0.00000 -0.00133 -0.00132 2.04012 A17 2.08011 -0.00003 0.00000 0.00093 0.00087 2.08098 A18 2.16160 0.00021 0.00000 0.00046 0.00049 2.16209 A19 2.09867 -0.00018 0.00000 -0.00072 -0.00082 2.09786 A20 2.11936 0.00047 0.00000 -0.00148 -0.00144 2.11792 A21 2.06514 -0.00029 0.00000 0.00223 0.00226 2.06740 A22 2.08071 0.00009 0.00000 -0.00009 -0.00016 2.08055 A23 2.17433 0.00003 0.00000 0.00255 0.00259 2.17692 A24 2.02809 -0.00011 0.00000 -0.00237 -0.00238 2.02571 A25 2.08432 0.00001 0.00000 0.00046 0.00044 2.08476 A26 2.10062 0.00006 0.00000 0.00134 0.00132 2.10194 A27 2.09822 -0.00007 0.00000 -0.00178 -0.00174 2.09648 A28 2.13530 0.00005 0.00000 0.00038 0.00035 2.13565 A29 2.07459 -0.00002 0.00000 -0.00023 -0.00022 2.07437 A30 2.07325 -0.00003 0.00000 -0.00010 -0.00009 2.07316 A31 2.11326 0.00001 0.00000 0.00049 0.00047 2.11373 A32 2.06082 -0.00000 0.00000 -0.00063 -0.00063 2.06020 A33 2.10908 -0.00001 0.00000 0.00016 0.00017 2.10925 A34 2.08067 -0.00002 0.00000 -0.00100 -0.00100 2.07967 A35 2.10794 0.00001 0.00000 0.00039 0.00038 2.10833 A36 2.09454 0.00001 0.00000 0.00065 0.00065 2.09518 A37 2.11802 0.00002 0.00000 0.00043 0.00043 2.11845 A38 2.08383 -0.00001 0.00000 0.00019 0.00019 2.08403 A39 2.08132 -0.00001 0.00000 -0.00061 -0.00061 2.08071 A40 2.12547 0.00005 0.00000 0.00141 0.00137 2.12685 A41 2.10339 0.00000 0.00000 0.00213 0.00213 2.10553 A42 2.05424 -0.00005 0.00000 -0.00344 -0.00344 2.05080 A43 2.22314 0.00079 0.00000 0.00271 0.00135 2.22449 A44 2.00368 0.00019 0.00000 0.00675 0.00539 2.00907 A45 2.05124 -0.00034 0.00000 -0.00030 -0.00167 2.04957 D1 0.00153 0.00001 0.00000 -0.00006 -0.00006 0.00147 D2 -3.14145 0.00001 0.00000 0.00049 0.00049 -3.14096 D3 -3.14059 -0.00003 0.00000 0.00015 0.00015 -3.14044 D4 -0.00038 -0.00002 0.00000 0.00071 0.00071 0.00032 D5 -0.00077 0.00001 0.00000 -0.00000 0.00000 -0.00077 D6 3.13190 0.00005 0.00000 0.00703 0.00703 3.13893 D7 3.14135 0.00005 0.00000 -0.00022 -0.00021 3.14113 D8 -0.00917 0.00008 0.00000 0.00681 0.00682 -0.00235 D9 3.12675 0.00010 0.00000 0.00925 0.00926 3.13601 D10 -0.00491 -0.00001 0.00000 0.00222 0.00222 -0.00269 D11 -0.01537 0.00006 0.00000 0.00947 0.00947 -0.00590 D12 3.13615 -0.00005 0.00000 0.00243 0.00244 3.13859 D13 -0.00094 -0.00001 0.00000 0.00024 0.00024 -0.00071 D14 3.14016 0.00000 0.00000 0.00064 0.00064 3.14080 D15 -3.14111 -0.00001 0.00000 -0.00033 -0.00033 -3.14144 D16 -0.00000 -0.00000 0.00000 0.00007 0.00007 0.00006 D17 -0.00041 -0.00002 0.00000 -0.00036 -0.00036 -0.00077 D18 3.14048 0.00000 0.00000 0.00024 0.00024 3.14072 D19 -3.14152 -0.00003 0.00000 -0.00075 -0.00075 3.14091 D20 -0.00063 -0.00001 0.00000 -0.00016 -0.00016 -0.00078 D21 0.00117 0.00004 0.00000 0.00030 0.00030 0.00147 D22 3.13839 0.00007 0.00000 0.00403 0.00403 -3.14076 D23 -3.13972 0.00002 0.00000 -0.00030 -0.00030 -3.14002 D24 -0.00250 0.00005 0.00000 0.00343 0.00343 0.00093 D25 -0.00055 -0.00004 0.00000 -0.00012 -0.00012 -0.00067 D26 -3.13277 -0.00007 0.00000 -0.00751 -0.00751 -3.14027 D27 -3.13786 -0.00006 0.00000 -0.00377 -0.00377 3.14155 D28 0.01311 -0.00010 0.00000 -0.01116 -0.01116 0.00195 D29 0.03791 -0.00019 0.00000 -0.02459 -0.02459 0.01332 D30 -3.10776 0.00034 0.00000 -0.01773 -0.01774 -3.12551 D31 -3.11326 -0.00015 0.00000 -0.01706 -0.01705 -3.13031 D32 0.02426 0.00038 0.00000 -0.01020 -0.01020 0.01405 D33 -0.04241 0.00014 0.00000 0.02629 0.02628 -0.01613 D34 3.08711 0.00024 0.00000 0.03564 0.03565 3.12276 D35 3.10314 -0.00038 0.00000 0.01965 0.01964 3.12278 D36 -0.05053 -0.00027 0.00000 0.02900 0.02901 -0.02152 D37 -0.00000 -0.00399 0.00000 0.00000 -0.00000 -0.00000 D38 3.02935 0.00295 0.00000 0.09995 0.09996 3.12931 D39 3.13759 -0.00346 0.00000 0.00672 0.00672 -3.13887 D40 -0.11624 0.00348 0.00000 0.10667 0.10668 -0.00956 D41 0.01822 0.00001 0.00000 -0.01018 -0.01020 0.00802 D42 -3.13037 0.00004 0.00000 -0.00607 -0.00608 -3.13645 D43 -3.11230 -0.00008 0.00000 -0.01880 -0.01880 -3.13110 D44 0.02230 -0.00006 0.00000 -0.01469 -0.01468 0.00762 D45 3.13371 -0.00002 0.00000 0.00421 0.00420 3.13790 D46 -0.02215 -0.00004 0.00000 0.01288 0.01288 -0.00927 D47 -0.01963 0.00008 0.00000 0.01332 0.01331 -0.00632 D48 3.10770 0.00007 0.00000 0.02199 0.02199 3.12969 D49 0.01079 -0.00011 0.00000 -0.00776 -0.00776 0.00303 D50 -3.14072 0.00000 0.00000 -0.00074 -0.00073 -3.14145 D51 -3.12381 -0.00014 0.00000 -0.01188 -0.01188 -3.13569 D52 0.00786 -0.00003 0.00000 -0.00485 -0.00485 0.00301 D53 -0.00997 -0.00000 0.00000 0.00621 0.00622 -0.00375 D54 3.13736 -0.00002 0.00000 0.00273 0.00273 3.14009 D55 3.12457 0.00003 0.00000 0.01037 0.01037 3.13494 D56 -0.01129 0.00001 0.00000 0.00688 0.00688 -0.00441 D57 -0.00625 0.00004 0.00000 0.00441 0.00441 -0.00184 D58 -3.13973 0.00000 0.00000 -0.00161 -0.00161 -3.14134 D59 3.12944 0.00005 0.00000 0.00799 0.00800 3.13744 D60 -0.00403 0.00002 0.00000 0.00197 0.00198 -0.00205 D61 0.00932 -0.00001 0.00000 -0.00604 -0.00604 0.00328 D62 -3.12666 -0.00002 0.00000 -0.00897 -0.00897 -3.13564 D63 -3.14033 0.00002 0.00000 -0.00007 -0.00006 -3.14040 D64 0.00687 0.00001 0.00000 -0.00300 -0.00300 0.00387 D65 0.00427 -0.00005 0.00000 -0.00324 -0.00325 0.00102 D66 -3.12344 -0.00003 0.00000 -0.01172 -0.01172 -3.13516 D67 3.14026 -0.00004 0.00000 -0.00031 -0.00032 3.13994 D68 0.01254 -0.00002 0.00000 -0.00879 -0.00879 0.00376 Item Value Threshold Converged? Maximum Force 0.003479 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.247224 0.001800 NO RMS Displacement 0.028656 0.001200 NO Predicted change in Energy=-3.376270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001386 0.063035 -0.002420 2 6 0 -0.009658 0.138024 1.424325 3 6 0 1.158278 0.253635 2.127476 4 6 0 2.392776 0.298456 1.425831 5 6 0 2.443471 0.227509 0.054741 6 6 0 1.248780 0.106835 -0.724980 7 6 0 1.233357 0.026902 -2.152787 8 6 0 -0.010115 -0.078630 -2.854837 9 6 0 -1.244305 -0.123462 -2.101713 10 6 0 -1.200857 -0.053422 -0.708011 11 1 0 -2.136017 -0.088235 -0.152099 12 6 0 -2.499939 -0.234926 -2.775467 13 6 0 -2.566502 -0.297178 -4.139580 14 6 0 -1.363904 -0.247506 -4.894185 15 6 0 -0.139963 -0.142394 -4.282066 16 1 0 0.734597 -0.103508 -4.917435 17 1 0 -1.412464 -0.291056 -5.978897 18 1 0 -3.523376 -0.381599 -4.646368 19 1 0 -3.403235 -0.266759 -2.171121 20 6 0 2.486950 0.047041 -2.938430 21 8 0 3.630771 0.128783 -2.512279 22 1 0 2.356108 -0.032472 -4.030872 23 1 0 3.392211 0.262565 -0.458972 24 1 0 3.319399 0.391153 1.986335 25 1 0 1.147695 0.311112 3.212313 26 1 0 -0.968788 0.101515 1.935314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428738 0.000000 3 C 2.432612 1.368160 0.000000 4 C 2.797737 2.407784 1.420668 0.000000 5 C 2.451049 2.810979 2.438982 1.373860 0.000000 6 C 1.444620 2.490813 2.857664 2.443651 1.431716 7 C 2.479914 3.788557 4.286921 3.771538 2.525431 8 C 2.855946 4.284643 5.128253 4.923433 3.818304 9 C 2.446765 3.745086 4.878590 5.084283 4.286393 10 C 1.396478 2.449992 3.701322 4.194198 3.733877 11 H 2.145212 2.656635 4.020661 4.811377 4.595017 12 C 3.744508 4.896820 6.136782 6.471017 5.715000 13 C 4.881154 6.138720 7.311181 7.478169 6.554956 14 C 5.087460 6.473498 7.477717 7.372470 6.262077 15 C 4.286814 5.714762 6.551678 6.260128 5.061507 16 H 4.972603 6.389848 7.066670 6.568725 5.268050 17 H 6.151000 7.547163 8.521660 8.346100 7.179271 18 H 5.845371 7.033458 8.258714 8.504994 7.620675 19 H 4.047790 4.960589 6.289367 6.844799 6.275566 20 C 3.848666 5.027420 5.241321 4.372511 2.998921 21 O 4.415459 5.361871 5.258910 4.131602 2.830022 22 H 4.668546 5.948536 6.280278 5.466851 4.094808 23 H 3.429978 3.890376 3.417637 2.133691 1.079461 24 H 3.884639 3.385638 2.170087 1.086917 2.127225 25 H 3.422928 2.136896 1.086410 2.177591 3.414130 26 H 2.166140 1.087371 2.141139 3.405653 3.898197 6 7 8 9 10 6 C 0.000000 7 C 1.430126 0.000000 8 C 2.481029 1.431863 0.000000 9 C 2.857255 2.482745 1.446524 0.000000 10 C 2.454933 2.831824 2.455070 1.396137 0.000000 11 H 3.438473 3.920292 3.438655 2.144152 1.088473 12 C 4.286513 3.793914 2.495987 1.429331 2.448456 13 C 5.136058 4.300151 2.869397 2.435423 3.701361 14 C 4.932945 3.786334 2.453610 2.797783 4.193841 15 C 3.826693 2.539389 1.434541 2.444150 3.729247 16 H 4.229102 2.812302 2.193063 3.441619 4.633329 17 H 5.902897 4.662680 3.430956 3.884447 5.280483 18 H 6.195912 5.386216 3.955297 3.425794 4.583934 19 H 4.885913 4.645918 3.466428 2.164793 2.652673 20 C 2.536927 1.479573 2.501623 3.827719 4.311008 21 O 2.978053 2.426357 3.662843 4.898833 5.160738 22 H 3.489198 2.188903 2.642764 4.085696 4.867633 23 H 2.165480 2.754124 4.175213 4.934054 4.610655 24 H 3.423379 4.649364 5.894345 6.148525 5.281085 25 H 3.943884 5.373305 6.188920 5.843748 4.584487 26 H 3.463352 4.644091 4.888461 4.052667 2.658012 11 12 13 14 15 11 H 0.000000 12 C 2.652550 0.000000 13 C 4.016090 1.367154 0.000000 14 C 4.807172 2.404100 1.420611 0.000000 15 C 4.587352 2.801409 2.435642 1.372505 0.000000 16 H 5.563190 3.881690 3.397030 2.103564 1.081693 17 H 5.875053 3.383448 2.171389 1.086672 2.126170 18 H 4.712672 2.137570 1.086080 2.177777 3.411366 19 H 2.390432 1.087286 2.139130 3.402104 3.888509 20 C 5.399423 4.997512 5.205634 4.329067 2.956673 21 O 6.234853 6.147126 6.421506 5.546337 4.174220 22 H 5.935249 5.019783 4.930920 3.824924 2.511086 23 H 5.547840 6.350675 7.026126 6.523183 5.220756 24 H 5.879139 7.545292 8.523172 8.347620 7.179464 25 H 4.718210 7.032560 8.259274 8.505027 7.617706 26 H 2.399108 4.964784 6.294123 6.849816 6.277122 16 17 18 19 20 16 H 0.000000 17 H 2.402446 0.000000 18 H 4.275645 2.497955 0.000000 19 H 4.968957 4.296850 2.480820 0.000000 20 C 2.647616 4.956227 6.262971 5.948236 0.000000 21 O 3.771811 6.134161 7.483091 7.053374 1.223361 22 H 1.849416 4.250154 5.921913 6.056698 1.103119 23 H 5.203346 7.339004 8.110152 7.027782 2.648331 24 H 7.388364 9.289826 9.561038 7.931651 5.006465 25 H 8.150788 9.560092 9.168294 7.072924 6.300394 26 H 7.064257 7.936353 7.076571 4.788002 5.974820 21 22 23 24 25 21 O 0.000000 22 H 1.989194 0.000000 23 H 2.071444 3.730821 0.000000 24 H 4.517003 6.108532 2.449767 0.000000 25 H 6.242585 7.351328 4.303316 2.495140 0.000000 26 H 6.398264 6.831417 4.977635 4.298261 2.480758 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9710996 0.4411878 0.3033774 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1327985178 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000368 -0.000527 0.000298 Rot= 1.000000 -0.000094 0.000023 -0.000374 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845610501 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038791 0.000036448 -0.000013268 2 6 -0.000040979 0.000017736 -0.000003972 3 6 0.000082423 -0.000020847 -0.000010283 4 6 -0.000041635 0.000019298 0.000080831 5 6 -0.000124451 -0.000007913 -0.000088566 6 6 0.000110594 -0.000361656 0.000071333 7 6 -0.000145433 0.000703656 -0.000021787 8 6 -0.000045737 -0.000053852 0.000030225 9 6 0.000186134 0.000097862 0.000046720 10 6 -0.000022845 -0.000022395 0.000011567 11 1 -0.000000597 -0.000012598 -0.000018109 12 6 -0.000078084 0.000008226 -0.000016475 13 6 -0.000014276 -0.000066846 0.000047536 14 6 0.000048401 0.000074695 0.000065429 15 6 0.000118261 -0.000033671 -0.000089856 16 1 0.000318026 -0.000055272 0.000107610 17 1 -0.000002123 -0.000023324 -0.000002986 18 1 -0.000001422 0.000023834 -0.000011296 19 1 -0.000015009 -0.000017687 -0.000011129 20 6 0.000168346 -0.000800542 0.000253135 21 8 -0.000096759 0.000375566 -0.000056909 22 1 -0.000416205 0.000133612 -0.000342887 23 1 0.000050427 -0.000023147 -0.000030188 24 1 -0.000001125 -0.000003163 -0.000020177 25 1 -0.000025175 -0.000003165 0.000006073 26 1 0.000028034 0.000015144 0.000017429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800542 RMS 0.000165315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921731 RMS 0.000168294 Search for a local minimum. Step number 2 out of a maximum of 151 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.45D-04 DEPred=-3.38D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.6864D+00 5.1040D-01 Trust test= 1.02D+00 RLast= 1.70D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00633 0.01273 0.01420 0.01648 0.01712 Eigenvalues --- 0.01815 0.01889 0.02015 0.02068 0.02084 Eigenvalues --- 0.02098 0.02152 0.02181 0.02207 0.02243 Eigenvalues --- 0.02398 0.02477 0.02532 0.02606 0.02646 Eigenvalues --- 0.02789 0.04253 0.12500 0.13322 0.14027 Eigenvalues --- 0.14471 0.15117 0.15248 0.15520 0.15794 Eigenvalues --- 0.15995 0.16022 0.19473 0.20636 0.21321 Eigenvalues --- 0.21525 0.22183 0.22324 0.22916 0.24253 Eigenvalues --- 0.24624 0.24997 0.28502 0.30787 0.32585 Eigenvalues --- 0.33008 0.33676 0.35009 0.35139 0.35147 Eigenvalues --- 0.35191 0.35201 0.35275 0.35286 0.35782 Eigenvalues --- 0.36098 0.37416 0.38030 0.38376 0.39227 Eigenvalues --- 0.40596 0.41842 0.43920 0.46050 0.48528 Eigenvalues --- 0.48831 0.49805 0.50395 0.52820 0.78631 Eigenvalues --- 0.868901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.23169482D-05 EMin= 6.33467663D-03 Quartic linear search produced a step of 0.06473. Iteration 1 RMS(Cart)= 0.00679213 RMS(Int)= 0.00002069 Iteration 2 RMS(Cart)= 0.00002115 RMS(Int)= 0.00001451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001451 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69992 0.00002 -0.00000 0.00004 0.00003 2.69996 R2 2.72994 0.00009 -0.00001 0.00016 0.00014 2.73008 R3 2.63896 0.00013 -0.00004 0.00018 0.00014 2.63911 R4 2.58545 0.00004 -0.00002 0.00007 0.00005 2.58550 R5 2.05483 -0.00002 0.00000 -0.00004 -0.00003 2.05480 R6 2.68467 -0.00002 -0.00001 -0.00003 -0.00003 2.68464 R7 2.05302 0.00001 -0.00000 0.00002 0.00001 2.05303 R8 2.59622 0.00005 -0.00000 0.00003 0.00002 2.59624 R9 2.05398 -0.00001 0.00000 -0.00005 -0.00004 2.05393 R10 2.70555 -0.00012 0.00004 -0.00029 -0.00025 2.70530 R11 2.03989 0.00006 -0.00003 0.00020 0.00017 2.04006 R12 2.70255 -0.00006 0.00008 -0.00051 -0.00043 2.70212 R13 2.70583 -0.00063 0.00012 -0.00080 -0.00068 2.70515 R14 2.79599 -0.00022 0.00000 0.00003 0.00003 2.79602 R15 2.73353 -0.00024 0.00006 -0.00039 -0.00034 2.73320 R16 2.71089 -0.00024 0.00002 -0.00016 -0.00013 2.71076 R17 2.63832 0.00005 -0.00003 0.00005 0.00002 2.63834 R18 2.70104 0.00007 -0.00001 0.00016 0.00014 2.70119 R19 2.05692 -0.00001 0.00000 -0.00003 -0.00003 2.05688 R20 2.58355 0.00009 -0.00002 0.00002 0.00000 2.58355 R21 2.05467 0.00001 -0.00000 0.00002 0.00002 2.05469 R22 2.68457 0.00015 -0.00003 0.00026 0.00023 2.68479 R23 2.05239 0.00000 -0.00000 0.00003 0.00003 2.05242 R24 2.59366 -0.00005 0.00001 -0.00017 -0.00016 2.59350 R25 2.05351 0.00000 -0.00000 -0.00000 -0.00001 2.05351 R26 2.04410 0.00019 -0.00003 0.00027 0.00024 2.04435 R27 2.31182 -0.00009 0.00001 -0.00035 -0.00034 2.31148 R28 2.08459 0.00038 -0.00010 0.00074 0.00063 2.08523 A1 2.09774 -0.00006 0.00007 -0.00041 -0.00034 2.09740 A2 2.09898 0.00007 -0.00007 0.00030 0.00024 2.09921 A3 2.08647 -0.00002 -0.00000 0.00011 0.00010 2.08657 A4 2.10914 -0.00001 0.00000 0.00005 0.00005 2.10919 A5 2.06306 0.00004 -0.00003 0.00025 0.00022 2.06328 A6 2.11099 -0.00002 0.00003 -0.00030 -0.00028 2.11071 A7 2.08361 0.00002 -0.00004 0.00017 0.00013 2.08374 A8 2.10523 -0.00003 0.00003 -0.00034 -0.00031 2.10492 A9 2.09435 0.00002 0.00000 0.00017 0.00018 2.09453 A10 2.12154 0.00000 0.00003 -0.00014 -0.00011 2.12143 A11 2.08152 0.00001 -0.00001 0.00016 0.00015 2.08167 A12 2.08012 -0.00002 -0.00001 -0.00002 -0.00003 2.08009 A13 2.11422 -0.00002 0.00003 -0.00009 -0.00007 2.11415 A14 2.10098 0.00002 -0.00003 0.00009 0.00005 2.10103 A15 2.06799 0.00001 0.00001 0.00000 0.00001 2.06800 A16 2.04012 0.00007 -0.00009 0.00042 0.00034 2.04046 A17 2.08098 -0.00016 0.00006 -0.00032 -0.00028 2.08070 A18 2.16209 0.00009 0.00003 -0.00009 -0.00006 2.16203 A19 2.09786 0.00015 -0.00005 0.00036 0.00029 2.09815 A20 2.11792 0.00077 -0.00009 0.00074 0.00065 2.11857 A21 2.06740 -0.00092 0.00015 -0.00110 -0.00094 2.06646 A22 2.08055 0.00018 -0.00001 0.00028 0.00026 2.08081 A23 2.17692 -0.00058 0.00017 -0.00127 -0.00109 2.17583 A24 2.02571 0.00040 -0.00015 0.00099 0.00083 2.02654 A25 2.08476 -0.00008 0.00003 -0.00017 -0.00015 2.08461 A26 2.10194 -0.00017 0.00009 -0.00048 -0.00039 2.10155 A27 2.09648 0.00025 -0.00011 0.00065 0.00054 2.09702 A28 2.13565 -0.00007 0.00002 -0.00016 -0.00015 2.13551 A29 2.07437 0.00005 -0.00001 0.00014 0.00013 2.07450 A30 2.07316 0.00002 -0.00001 0.00002 0.00002 2.07317 A31 2.11373 -0.00009 0.00003 -0.00023 -0.00021 2.11352 A32 2.06020 0.00006 -0.00004 0.00035 0.00031 2.06051 A33 2.10925 0.00002 0.00001 -0.00012 -0.00011 2.10915 A34 2.07967 0.00007 -0.00006 0.00041 0.00035 2.08002 A35 2.10833 -0.00003 0.00002 -0.00019 -0.00017 2.10816 A36 2.09518 -0.00004 0.00004 -0.00022 -0.00018 2.09501 A37 2.11845 -0.00003 0.00003 -0.00011 -0.00008 2.11836 A38 2.08403 0.00001 0.00001 -0.00007 -0.00006 2.08397 A39 2.08071 0.00002 -0.00004 0.00018 0.00014 2.08085 A40 2.12685 -0.00019 0.00009 -0.00057 -0.00048 2.12636 A41 2.10553 -0.00018 0.00014 -0.00096 -0.00082 2.10470 A42 2.05080 0.00037 -0.00022 0.00154 0.00132 2.05212 A43 2.22449 0.00026 0.00009 0.00014 0.00013 2.22462 A44 2.00907 -0.00051 0.00035 -0.00159 -0.00134 2.00773 A45 2.04957 0.00025 -0.00011 0.00147 0.00126 2.05083 D1 0.00147 -0.00001 -0.00000 -0.00063 -0.00063 0.00084 D2 -3.14096 -0.00001 0.00003 -0.00034 -0.00031 -3.14126 D3 -3.14044 -0.00002 0.00001 -0.00067 -0.00066 -3.14110 D4 0.00032 -0.00001 0.00005 -0.00038 -0.00034 -0.00002 D5 -0.00077 0.00000 0.00000 0.00013 0.00013 -0.00064 D6 3.13893 0.00004 0.00046 0.00172 0.00217 3.14111 D7 3.14113 0.00001 -0.00001 0.00017 0.00015 3.14129 D8 -0.00235 0.00004 0.00044 0.00176 0.00220 -0.00015 D9 3.13601 0.00003 0.00060 0.00191 0.00251 3.13852 D10 -0.00269 -0.00001 0.00014 0.00085 0.00099 -0.00169 D11 -0.00590 0.00002 0.00061 0.00187 0.00248 -0.00341 D12 3.13859 -0.00001 0.00016 0.00081 0.00096 3.13956 D13 -0.00071 0.00001 0.00002 0.00057 0.00058 -0.00012 D14 3.14080 0.00001 0.00004 0.00022 0.00026 3.14106 D15 -3.14144 0.00000 -0.00002 0.00027 0.00025 -3.14119 D16 0.00006 -0.00000 0.00000 -0.00008 -0.00008 -0.00001 D17 -0.00077 -0.00000 -0.00002 -0.00001 -0.00003 -0.00080 D18 3.14072 -0.00000 0.00002 0.00015 0.00017 3.14089 D19 3.14091 0.00000 -0.00005 0.00034 0.00029 3.14121 D20 -0.00078 0.00000 -0.00001 0.00050 0.00049 -0.00029 D21 0.00147 -0.00000 0.00002 -0.00050 -0.00048 0.00098 D22 -3.14076 0.00000 0.00026 -0.00002 0.00024 -3.14053 D23 -3.14002 -0.00001 -0.00002 -0.00066 -0.00068 -3.14070 D24 0.00093 0.00000 0.00022 -0.00019 0.00004 0.00097 D25 -0.00067 0.00000 -0.00001 0.00043 0.00042 -0.00025 D26 -3.14027 -0.00003 -0.00049 -0.00125 -0.00173 3.14118 D27 3.14155 -0.00000 -0.00024 -0.00004 -0.00029 3.14126 D28 0.00195 -0.00004 -0.00072 -0.00172 -0.00244 -0.00049 D29 0.01332 -0.00011 -0.00159 -0.00622 -0.00781 0.00551 D30 -3.12551 -0.00002 -0.00115 -0.00539 -0.00653 -3.13204 D31 -3.13031 -0.00008 -0.00110 -0.00451 -0.00561 -3.13592 D32 0.01405 0.00002 -0.00066 -0.00367 -0.00433 0.00972 D33 -0.01613 0.00011 0.00170 0.00707 0.00877 -0.00735 D34 3.12276 0.00012 0.00231 0.00774 0.01005 3.13281 D35 3.12278 0.00002 0.00127 0.00626 0.00753 3.13031 D36 -0.02152 0.00003 0.00188 0.00693 0.00881 -0.01271 D37 -0.00000 -0.00039 -0.00000 0.00000 0.00000 -0.00000 D38 3.12931 0.00012 0.00647 0.00216 0.00863 3.13794 D39 -3.13887 -0.00030 0.00044 0.00082 0.00125 -3.13762 D40 -0.00956 0.00021 0.00691 0.00298 0.00988 0.00032 D41 0.00802 -0.00004 -0.00066 -0.00348 -0.00414 0.00388 D42 -3.13645 -0.00001 -0.00039 -0.00181 -0.00221 -3.13866 D43 -3.13110 -0.00005 -0.00122 -0.00409 -0.00531 -3.13640 D44 0.00762 -0.00002 -0.00095 -0.00242 -0.00337 0.00425 D45 3.13790 0.00001 0.00027 0.00147 0.00174 3.13965 D46 -0.00927 0.00004 0.00083 0.00405 0.00488 -0.00439 D47 -0.00632 0.00003 0.00086 0.00212 0.00298 -0.00334 D48 3.12969 0.00005 0.00142 0.00470 0.00612 3.13581 D49 0.00303 -0.00002 -0.00050 -0.00100 -0.00150 0.00153 D50 -3.14145 0.00001 -0.00005 0.00006 0.00002 -3.14144 D51 -3.13569 -0.00005 -0.00077 -0.00266 -0.00343 -3.13912 D52 0.00301 -0.00001 -0.00031 -0.00160 -0.00191 0.00109 D53 -0.00375 0.00001 0.00040 0.00118 0.00159 -0.00217 D54 3.14009 -0.00001 0.00018 0.00017 0.00034 3.14043 D55 3.13494 0.00004 0.00067 0.00287 0.00354 3.13848 D56 -0.00441 0.00002 0.00045 0.00185 0.00230 -0.00211 D57 -0.00184 0.00000 0.00029 0.00051 0.00079 -0.00105 D58 -3.14134 0.00000 -0.00010 -0.00004 -0.00014 -3.14148 D59 3.13744 0.00002 0.00052 0.00155 0.00207 3.13951 D60 -0.00205 0.00002 0.00013 0.00100 0.00113 -0.00092 D61 0.00328 -0.00000 -0.00039 -0.00085 -0.00124 0.00204 D62 -3.13564 -0.00002 -0.00058 -0.00225 -0.00283 -3.13847 D63 -3.14040 0.00000 -0.00000 -0.00031 -0.00031 -3.14071 D64 0.00387 -0.00002 -0.00019 -0.00171 -0.00190 0.00197 D65 0.00102 -0.00002 -0.00021 -0.00053 -0.00075 0.00027 D66 -3.13516 -0.00004 -0.00076 -0.00303 -0.00379 -3.13895 D67 3.13994 0.00001 -0.00002 0.00087 0.00084 3.14078 D68 0.00376 -0.00001 -0.00057 -0.00163 -0.00220 0.00156 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.040611 0.001800 NO RMS Displacement 0.006793 0.001200 NO Predicted change in Energy=-7.350332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001853 0.065070 -0.002138 2 6 0 -0.009501 0.138549 1.424707 3 6 0 1.158966 0.249793 2.127734 4 6 0 2.393471 0.292291 1.425991 5 6 0 2.443625 0.223333 0.054767 6 6 0 1.248506 0.106607 -0.724652 7 6 0 1.232363 0.030964 -2.152457 8 6 0 -0.010653 -0.077700 -2.854101 9 6 0 -1.245045 -0.119083 -2.101452 10 6 0 -1.201721 -0.047724 -0.707801 11 1 0 -2.137039 -0.079944 -0.152033 12 6 0 -2.500340 -0.230884 -2.775944 13 6 0 -2.565494 -0.298486 -4.139873 14 6 0 -1.362056 -0.255124 -4.893749 15 6 0 -0.138547 -0.149369 -4.281060 16 1 0 0.737856 -0.119028 -4.914570 17 1 0 -1.409750 -0.305643 -5.978195 18 1 0 -3.522047 -0.383270 -4.647236 19 1 0 -3.404368 -0.259784 -2.172526 20 6 0 2.484870 0.057148 -2.939687 21 8 0 3.628898 0.140963 -2.515007 22 1 0 2.350819 -0.010982 -4.032848 23 1 0 3.392396 0.256334 -0.459216 24 1 0 3.320501 0.381355 1.986368 25 1 0 1.148483 0.305868 3.212653 26 1 0 -0.968452 0.104165 1.936143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428756 0.000000 3 C 2.432689 1.368187 0.000000 4 C 2.797992 2.407886 1.420652 0.000000 5 C 2.451254 2.811005 2.438902 1.373873 0.000000 6 C 1.444697 2.490651 2.857381 2.443500 1.431583 7 C 2.479581 3.788126 4.286410 3.771174 2.525074 8 C 2.855548 4.284269 5.127762 4.922997 3.817803 9 C 2.446744 3.745229 4.878663 5.084376 4.286352 10 C 1.396555 2.450239 3.701569 4.194530 3.734103 11 H 2.145348 2.657116 4.021158 4.811886 4.595348 12 C 3.744867 4.897574 6.137396 6.471427 5.715070 13 C 4.881115 6.139108 7.311300 7.477915 6.554280 14 C 5.087292 6.473582 7.477414 7.371755 6.260986 15 C 4.286473 5.714484 6.550994 6.259123 5.060229 16 H 4.971223 6.388374 7.064518 6.566047 5.265090 17 H 6.150842 7.547248 8.521320 8.345298 7.178088 18 H 5.845486 7.034114 8.259108 8.504930 7.620108 19 H 4.048855 4.962245 6.290940 6.846098 6.276405 20 C 3.848772 5.027568 5.241554 4.372962 2.999346 21 O 4.416177 5.362770 5.259987 4.132874 2.831148 22 H 4.667705 5.947972 6.280230 5.467424 4.095378 23 H 3.430222 3.890493 3.417684 2.133811 1.079553 24 H 3.884871 3.385754 2.170145 1.086894 2.127196 25 H 3.422884 2.136744 1.086417 2.177691 3.414154 26 H 2.166282 1.087353 2.140986 3.405609 3.898211 6 7 8 9 10 6 C 0.000000 7 C 1.429898 0.000000 8 C 2.480727 1.431504 0.000000 9 C 2.857325 2.482472 1.446346 0.000000 10 C 2.455140 2.831605 2.454821 1.396149 0.000000 11 H 3.438693 3.920060 3.438415 2.144160 1.088456 12 C 4.286671 3.793465 2.495619 1.429407 2.448914 13 C 5.135604 4.299079 2.868653 2.435351 3.701605 14 C 4.932266 3.785174 2.453147 2.798057 4.194149 15 C 3.825896 2.538281 1.434470 2.444575 3.729458 16 H 4.226948 2.810037 2.192603 3.441734 4.632921 17 H 5.902202 4.661581 3.430655 3.884723 5.280801 18 H 6.195548 5.385158 3.954566 3.425719 4.584283 19 H 4.886698 4.645882 3.466266 2.165070 2.653686 20 C 2.537208 1.479591 2.500629 3.827004 4.310831 21 O 2.978728 2.426298 3.661848 4.898364 5.161054 22 H 3.488995 2.188281 2.640160 4.083162 4.865987 23 H 2.165442 2.753833 4.174661 4.933936 4.610873 24 H 3.423197 4.648974 5.893849 6.148570 5.281396 25 H 3.943613 5.372803 6.188395 5.843738 4.584587 26 H 3.463342 4.643877 4.888445 4.053211 2.658557 11 12 13 14 15 11 H 0.000000 12 C 2.653240 0.000000 13 C 4.016741 1.367156 0.000000 14 C 4.807823 2.404449 1.420730 0.000000 15 C 4.587773 2.801800 2.435620 1.372423 0.000000 16 H 5.563121 3.882286 3.397718 2.104421 1.081822 17 H 5.875718 3.383694 2.171457 1.086669 2.126181 18 H 4.713502 2.137484 1.086093 2.177786 3.411285 19 H 2.391832 1.087297 2.139079 3.402369 3.888920 20 C 5.399246 4.996208 5.203182 4.326050 2.953684 21 O 6.235261 6.146049 6.419018 5.543006 4.170956 22 H 5.933494 5.016164 4.925875 3.819187 2.505534 23 H 5.548161 6.350507 7.025063 6.521616 5.219065 24 H 5.879651 7.545637 8.522790 8.346703 7.178254 25 H 4.718540 7.033158 8.259450 8.504779 7.617048 26 H 2.399994 4.966157 6.295288 6.850653 6.277471 16 17 18 19 20 16 H 0.000000 17 H 2.403817 0.000000 18 H 4.276455 2.497855 0.000000 19 H 4.969572 4.296943 2.480581 0.000000 20 C 2.642586 4.953000 6.260411 5.947446 0.000000 21 O 3.766115 6.130342 7.480456 7.052994 1.223183 22 H 1.841401 4.244181 5.916639 6.053501 1.103455 23 H 5.199775 7.337271 8.109138 7.028357 2.648776 24 H 7.385349 9.288783 9.560848 7.932926 5.006936 25 H 8.148675 9.559822 9.168785 7.074502 6.300721 26 H 7.063539 7.937219 7.078088 4.790336 5.975062 21 22 23 24 25 21 O 0.000000 22 H 1.990079 0.000000 23 H 2.072564 3.731914 0.000000 24 H 4.518326 6.109433 2.449832 0.000000 25 H 6.243857 7.351414 4.303513 2.495423 0.000000 26 H 6.399197 6.830789 4.977740 4.298194 2.480237 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9711646 0.4412762 0.3034164 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1816184622 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000102 -0.000341 -0.000049 Rot= 1.000000 -0.000233 -0.000059 -0.000405 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845619744 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001945 0.000012395 0.000031627 2 6 -0.000037934 -0.000005324 -0.000018689 3 6 0.000052125 0.000025443 -0.000006764 4 6 -0.000034361 -0.000017714 0.000061161 5 6 -0.000039272 -0.000034297 -0.000059063 6 6 -0.000011804 -0.000056417 0.000087075 7 6 0.000063638 0.000063431 -0.000022440 8 6 -0.000021549 0.000033479 -0.000045145 9 6 0.000080605 0.000016545 0.000029928 10 6 0.000007950 0.000001562 -0.000005239 11 1 -0.000003237 -0.000003005 -0.000004056 12 6 -0.000033291 0.000011033 -0.000006388 13 6 -0.000011474 -0.000013412 0.000011486 14 6 0.000022404 0.000019784 0.000026432 15 6 0.000014848 -0.000034219 -0.000090539 16 1 0.000032269 -0.000021715 0.000035946 17 1 -0.000010002 -0.000014212 -0.000007625 18 1 0.000006735 0.000012504 -0.000011937 19 1 0.000002814 -0.000004625 -0.000001251 20 6 -0.000107177 -0.000074277 0.000096937 21 8 0.000092343 0.000102669 -0.000028366 22 1 -0.000085210 -0.000016905 -0.000063698 23 1 0.000006239 0.000004680 -0.000013582 24 1 0.000004638 -0.000003997 -0.000001267 25 1 0.000001044 -0.000003742 0.000002346 26 1 0.000005714 0.000000336 0.000003110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107177 RMS 0.000039773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225635 RMS 0.000039663 Search for a local minimum. Step number 3 out of a maximum of 151 on scan point 61 out of 61 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= -9.24D-06 DEPred=-7.35D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 1.6864D+00 9.0059D-02 Trust test= 1.26D+00 RLast= 3.00D-02 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00438 0.01304 0.01517 0.01648 0.01712 Eigenvalues --- 0.01819 0.01893 0.02014 0.02069 0.02084 Eigenvalues --- 0.02098 0.02152 0.02181 0.02206 0.02243 Eigenvalues --- 0.02404 0.02478 0.02544 0.02606 0.02647 Eigenvalues --- 0.02790 0.04426 0.12515 0.13318 0.14014 Eigenvalues --- 0.14542 0.15042 0.15182 0.15521 0.15745 Eigenvalues --- 0.15974 0.15997 0.19435 0.20572 0.21325 Eigenvalues --- 0.21526 0.22111 0.22272 0.22930 0.24224 Eigenvalues --- 0.24706 0.25150 0.28480 0.30651 0.32533 Eigenvalues --- 0.32938 0.33683 0.35008 0.35139 0.35143 Eigenvalues --- 0.35193 0.35200 0.35272 0.35286 0.35634 Eigenvalues --- 0.36082 0.37286 0.37925 0.38274 0.39205 Eigenvalues --- 0.40611 0.41840 0.44049 0.46040 0.48628 Eigenvalues --- 0.48783 0.49838 0.50398 0.52965 0.76819 Eigenvalues --- 0.868121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.45453515D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75612 -0.75612 Iteration 1 RMS(Cart)= 0.00607450 RMS(Int)= 0.00000961 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69996 -0.00000 0.00003 -0.00007 -0.00004 2.69991 R2 2.73008 0.00000 0.00011 -0.00013 -0.00002 2.73006 R3 2.63911 0.00001 0.00011 -0.00010 0.00001 2.63911 R4 2.58550 0.00003 0.00004 0.00005 0.00009 2.58559 R5 2.05480 -0.00000 -0.00002 0.00001 -0.00001 2.05479 R6 2.68464 -0.00003 -0.00002 -0.00007 -0.00009 2.68455 R7 2.05303 0.00000 0.00001 -0.00001 0.00000 2.05304 R8 2.59624 0.00004 0.00002 0.00004 0.00006 2.59630 R9 2.05393 0.00000 -0.00003 0.00004 0.00000 2.05394 R10 2.70530 -0.00005 -0.00019 0.00006 -0.00013 2.70517 R11 2.04006 0.00001 0.00013 -0.00007 0.00006 2.04011 R12 2.70212 0.00006 -0.00033 0.00034 0.00002 2.70213 R13 2.70515 -0.00006 -0.00051 0.00044 -0.00007 2.70508 R14 2.79602 -0.00009 0.00003 -0.00016 -0.00013 2.79589 R15 2.73320 -0.00005 -0.00025 0.00016 -0.00009 2.73310 R16 2.71076 0.00001 -0.00010 0.00028 0.00018 2.71093 R17 2.63834 0.00002 0.00002 -0.00006 -0.00004 2.63830 R18 2.70119 0.00003 0.00011 0.00006 0.00017 2.70136 R19 2.05688 0.00000 -0.00002 0.00002 -0.00001 2.05688 R20 2.58355 0.00002 0.00000 -0.00007 -0.00007 2.58348 R21 2.05469 -0.00000 0.00002 -0.00002 -0.00001 2.05469 R22 2.68479 0.00002 0.00017 -0.00006 0.00011 2.68491 R23 2.05242 -0.00000 0.00002 -0.00002 -0.00000 2.05242 R24 2.59350 -0.00002 -0.00012 -0.00002 -0.00014 2.59337 R25 2.05351 0.00001 -0.00000 0.00003 0.00003 2.05353 R26 2.04435 0.00000 0.00018 -0.00021 -0.00002 2.04432 R27 2.31148 0.00008 -0.00025 0.00026 0.00001 2.31149 R28 2.08523 0.00007 0.00048 -0.00034 0.00014 2.08537 A1 2.09740 0.00000 -0.00026 0.00023 -0.00003 2.09737 A2 2.09921 0.00002 0.00018 -0.00004 0.00014 2.09935 A3 2.08657 -0.00003 0.00008 -0.00019 -0.00011 2.08646 A4 2.10919 -0.00001 0.00004 -0.00007 -0.00003 2.10917 A5 2.06328 0.00001 0.00017 -0.00007 0.00010 2.06338 A6 2.11071 0.00000 -0.00021 0.00014 -0.00007 2.11064 A7 2.08374 0.00000 0.00010 -0.00006 0.00004 2.08377 A8 2.10492 0.00000 -0.00023 0.00015 -0.00008 2.10484 A9 2.09453 -0.00000 0.00013 -0.00009 0.00005 2.09458 A10 2.12143 -0.00000 -0.00009 0.00004 -0.00005 2.12138 A11 2.08167 0.00000 0.00011 -0.00002 0.00009 2.08176 A12 2.08009 -0.00000 -0.00003 -0.00001 -0.00004 2.08005 A13 2.11415 -0.00000 -0.00005 0.00006 0.00001 2.11417 A14 2.10103 0.00001 0.00004 -0.00007 -0.00003 2.10101 A15 2.06800 -0.00001 0.00001 0.00000 0.00001 2.06801 A16 2.04046 0.00001 0.00025 -0.00020 0.00005 2.04051 A17 2.08070 -0.00001 -0.00021 0.00028 0.00006 2.08075 A18 2.16203 0.00000 -0.00004 -0.00007 -0.00011 2.16192 A19 2.09815 0.00003 0.00022 -0.00012 0.00009 2.09824 A20 2.11857 0.00020 0.00049 -0.00032 0.00017 2.11874 A21 2.06646 -0.00023 -0.00071 0.00045 -0.00025 2.06621 A22 2.08081 -0.00002 0.00020 -0.00036 -0.00017 2.08064 A23 2.17583 -0.00005 -0.00083 0.00087 0.00005 2.17588 A24 2.02654 0.00007 0.00063 -0.00051 0.00013 2.02667 A25 2.08461 0.00002 -0.00011 0.00030 0.00018 2.08479 A26 2.10155 -0.00004 -0.00030 0.00024 -0.00006 2.10150 A27 2.09702 0.00002 0.00041 -0.00054 -0.00013 2.09690 A28 2.13551 0.00001 -0.00011 0.00009 -0.00002 2.13549 A29 2.07450 0.00000 0.00010 -0.00003 0.00007 2.07457 A30 2.07317 -0.00001 0.00001 -0.00006 -0.00005 2.07312 A31 2.11352 -0.00001 -0.00016 0.00011 -0.00004 2.11348 A32 2.06051 0.00000 0.00024 -0.00025 -0.00002 2.06050 A33 2.10915 0.00000 -0.00008 0.00014 0.00006 2.10921 A34 2.08002 0.00002 0.00026 -0.00021 0.00005 2.08006 A35 2.10816 0.00001 -0.00013 0.00024 0.00012 2.10828 A36 2.09501 -0.00002 -0.00013 -0.00003 -0.00016 2.09484 A37 2.11836 -0.00000 -0.00006 0.00012 0.00005 2.11842 A38 2.08397 -0.00001 -0.00004 -0.00007 -0.00012 2.08385 A39 2.08085 0.00001 0.00011 -0.00004 0.00007 2.08092 A40 2.12636 -0.00004 -0.00037 0.00025 -0.00012 2.12624 A41 2.10470 -0.00003 -0.00062 0.00044 -0.00018 2.10452 A42 2.05212 0.00007 0.00100 -0.00069 0.00031 2.05242 A43 2.22462 0.00014 0.00010 -0.00004 0.00005 2.22467 A44 2.00773 -0.00015 -0.00101 0.00088 -0.00015 2.00759 A45 2.05083 0.00001 0.00095 -0.00084 0.00010 2.05093 D1 0.00084 -0.00001 -0.00048 -0.00020 -0.00068 0.00016 D2 -3.14126 -0.00000 -0.00023 -0.00011 -0.00034 3.14158 D3 -3.14110 -0.00001 -0.00050 0.00013 -0.00037 -3.14147 D4 -0.00002 -0.00000 -0.00025 0.00021 -0.00004 -0.00006 D5 -0.00064 0.00001 0.00009 0.00045 0.00054 -0.00010 D6 3.14111 0.00001 0.00164 -0.00082 0.00082 -3.14126 D7 3.14129 0.00001 0.00012 0.00012 0.00024 3.14153 D8 -0.00015 0.00001 0.00167 -0.00114 0.00052 0.00038 D9 3.13852 0.00001 0.00190 0.00049 0.00239 3.14091 D10 -0.00169 0.00000 0.00075 0.00044 0.00119 -0.00051 D11 -0.00341 0.00001 0.00188 0.00081 0.00269 -0.00072 D12 3.13956 0.00000 0.00073 0.00076 0.00149 3.14105 D13 -0.00012 -0.00000 0.00044 -0.00034 0.00010 -0.00002 D14 3.14106 0.00000 0.00020 0.00017 0.00037 3.14143 D15 -3.14119 -0.00001 0.00019 -0.00043 -0.00024 -3.14143 D16 -0.00001 0.00000 -0.00006 0.00009 0.00003 0.00002 D17 -0.00080 0.00001 -0.00002 0.00063 0.00061 -0.00019 D18 3.14089 0.00000 0.00013 0.00043 0.00056 3.14145 D19 3.14121 0.00000 0.00022 0.00012 0.00034 3.14155 D20 -0.00029 -0.00000 0.00037 -0.00008 0.00030 0.00000 D21 0.00098 -0.00001 -0.00037 -0.00037 -0.00073 0.00025 D22 -3.14053 -0.00001 0.00018 -0.00056 -0.00038 -3.14091 D23 -3.14070 -0.00000 -0.00052 -0.00017 -0.00069 -3.14139 D24 0.00097 -0.00000 0.00003 -0.00036 -0.00033 0.00064 D25 -0.00025 -0.00000 0.00032 -0.00017 0.00015 -0.00010 D26 3.14118 0.00000 -0.00131 0.00116 -0.00015 3.14103 D27 3.14126 -0.00000 -0.00022 0.00002 -0.00020 3.14107 D28 -0.00049 -0.00000 -0.00184 0.00135 -0.00050 -0.00099 D29 0.00551 -0.00003 -0.00591 0.00094 -0.00497 0.00054 D30 -3.13204 -0.00003 -0.00494 -0.00293 -0.00787 -3.13991 D31 -3.13592 -0.00003 -0.00424 -0.00042 -0.00467 -3.14059 D32 0.00972 -0.00004 -0.00328 -0.00429 -0.00757 0.00215 D33 -0.00735 0.00004 0.00663 -0.00038 0.00625 -0.00111 D34 3.13281 0.00004 0.00760 0.00002 0.00762 3.14042 D35 3.13031 0.00004 0.00570 0.00337 0.00907 3.13938 D36 -0.01271 0.00004 0.00666 0.00377 0.01043 -0.00228 D37 -0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00000 D38 3.13794 -0.00001 0.00653 -0.00240 0.00413 -3.14112 D39 -3.13762 -0.00009 0.00095 -0.00380 -0.00285 -3.14047 D40 0.00032 -0.00001 0.00747 -0.00619 0.00128 0.00160 D41 0.00388 -0.00002 -0.00313 0.00003 -0.00310 0.00077 D42 -3.13866 -0.00001 -0.00167 -0.00059 -0.00226 -3.14092 D43 -3.13640 -0.00002 -0.00401 -0.00034 -0.00435 -3.14076 D44 0.00425 -0.00002 -0.00255 -0.00096 -0.00351 0.00074 D45 3.13965 0.00001 0.00132 0.00022 0.00153 3.14118 D46 -0.00439 0.00002 0.00369 0.00002 0.00371 -0.00068 D47 -0.00334 0.00001 0.00225 0.00061 0.00287 -0.00047 D48 3.13581 0.00002 0.00463 0.00041 0.00504 3.14085 D49 0.00153 -0.00001 -0.00113 -0.00026 -0.00139 0.00014 D50 -3.14144 0.00000 0.00001 -0.00020 -0.00019 3.14156 D51 -3.13912 -0.00001 -0.00259 0.00036 -0.00223 -3.14135 D52 0.00109 0.00000 -0.00145 0.00042 -0.00103 0.00006 D53 -0.00217 0.00001 0.00120 0.00052 0.00172 -0.00045 D54 3.14043 0.00000 0.00026 0.00053 0.00079 3.14122 D55 3.13848 0.00001 0.00267 -0.00010 0.00257 3.14105 D56 -0.00211 0.00001 0.00174 -0.00009 0.00164 -0.00047 D57 -0.00105 0.00000 0.00060 0.00031 0.00091 -0.00014 D58 -3.14148 0.00000 -0.00011 0.00006 -0.00005 -3.14154 D59 3.13951 0.00001 0.00156 0.00030 0.00187 3.14138 D60 -0.00092 0.00001 0.00086 0.00005 0.00090 -0.00002 D61 0.00204 -0.00001 -0.00094 -0.00068 -0.00162 0.00042 D62 -3.13847 -0.00001 -0.00214 -0.00048 -0.00262 -3.14110 D63 -3.14071 -0.00000 -0.00024 -0.00043 -0.00066 -3.14137 D64 0.00197 -0.00001 -0.00144 -0.00023 -0.00167 0.00030 D65 0.00027 -0.00000 -0.00056 0.00020 -0.00036 -0.00009 D66 -3.13895 -0.00001 -0.00286 0.00039 -0.00248 -3.14143 D67 3.14078 0.00000 0.00064 -0.00000 0.00064 3.14142 D68 0.00156 -0.00000 -0.00166 0.00019 -0.00147 0.00009 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.030265 0.001800 NO RMS Displacement 0.006075 0.001200 NO Predicted change in Energy=-1.727202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002038 0.066588 -0.002075 2 6 0 -0.009540 0.138855 1.424809 3 6 0 1.159245 0.246512 2.127956 4 6 0 2.393832 0.286589 1.426315 5 6 0 2.443747 0.219514 0.054956 6 6 0 1.248402 0.106398 -0.724521 7 6 0 1.232168 0.033045 -2.152452 8 6 0 -0.010602 -0.077798 -2.854114 9 6 0 -1.245112 -0.115841 -2.101576 10 6 0 -1.202046 -0.042982 -0.708016 11 1 0 -2.137621 -0.072527 -0.152538 12 6 0 -2.500537 -0.226948 -2.776136 13 6 0 -2.565361 -0.298996 -4.139816 14 6 0 -1.361467 -0.262162 -4.893427 15 6 0 -0.137983 -0.156439 -4.280846 16 1 0 0.739042 -0.133604 -4.913791 17 1 0 -1.408920 -0.318720 -5.977598 18 1 0 -3.521866 -0.383276 -4.647349 19 1 0 -3.404755 -0.252551 -2.172859 20 6 0 2.484033 0.067503 -2.940256 21 8 0 3.627829 0.156979 -2.516093 22 1 0 2.349365 0.004541 -4.033724 23 1 0 3.392607 0.250968 -0.459022 24 1 0 3.321147 0.372270 1.986749 25 1 0 1.148833 0.301329 3.212942 26 1 0 -0.968515 0.106171 1.936297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428733 0.000000 3 C 2.432691 1.368233 0.000000 4 C 2.798016 2.407908 1.420603 0.000000 5 C 2.451225 2.810981 2.438853 1.373905 0.000000 6 C 1.444684 2.490600 2.857307 2.443475 1.431513 7 C 2.479619 3.788117 4.286348 3.771116 2.524945 8 C 2.855704 4.284405 5.127840 4.923023 3.817711 9 C 2.446715 3.745251 4.878645 5.084277 4.286114 10 C 1.396559 2.450322 3.701654 4.194559 3.734011 11 H 2.145392 2.657337 4.021413 4.812048 4.595354 12 C 3.744872 4.897634 6.137449 6.471410 5.714924 13 C 4.881104 6.139136 7.311309 7.477855 6.554093 14 C 5.087380 6.473687 7.477470 7.371738 6.260843 15 C 4.286735 5.714735 6.551176 6.259237 5.060222 16 H 4.971341 6.388463 7.064508 6.565961 5.264900 17 H 6.150988 7.547402 8.521442 8.345373 7.178053 18 H 5.845522 7.034214 8.259188 8.504916 7.619946 19 H 4.048781 4.962247 6.290959 6.846045 6.276223 20 C 3.848825 5.027602 5.241553 4.372993 2.999338 21 O 4.416378 5.362974 5.260144 4.133053 2.831300 22 H 4.667670 5.947946 6.280226 5.467500 4.095416 23 H 3.430220 3.890500 3.417657 2.133849 1.079582 24 H 3.884898 3.385814 2.170156 1.086896 2.127202 25 H 3.422856 2.136736 1.086419 2.177677 3.414142 26 H 2.166318 1.087347 2.140979 3.405585 3.898182 6 7 8 9 10 6 C 0.000000 7 C 1.429906 0.000000 8 C 2.480764 1.431466 0.000000 9 C 2.857146 2.482271 1.446297 0.000000 10 C 2.455052 2.831532 2.454890 1.396128 0.000000 11 H 3.438652 3.919984 3.438422 2.144108 1.088453 12 C 4.286582 3.793371 2.495616 1.429499 2.448886 13 C 5.135501 4.298964 2.868580 2.435370 3.701543 14 C 4.932244 3.785106 2.453084 2.798102 4.194176 15 C 3.826042 2.538361 1.434564 2.444709 3.729640 16 H 4.226942 2.809972 2.192567 3.441764 4.632988 17 H 5.902280 4.661634 3.430669 3.884783 5.280845 18 H 6.195468 5.385042 3.954489 3.425798 4.584289 19 H 4.886552 4.645754 3.466254 2.165139 2.653603 20 C 2.537278 1.479523 2.500348 3.826685 4.310717 21 O 2.978920 2.426270 3.661634 4.898143 5.161087 22 H 3.489029 2.188179 2.639642 4.082641 4.865708 23 H 2.165411 2.753669 4.174492 4.933657 4.610774 24 H 3.423149 4.648860 5.893817 6.148446 5.281427 25 H 3.943542 5.372743 6.188473 5.843724 4.584658 26 H 3.463333 4.643945 4.888710 4.053421 2.658792 11 12 13 14 15 11 H 0.000000 12 C 2.653077 0.000000 13 C 4.016545 1.367120 0.000000 14 C 4.807744 2.404504 1.420791 0.000000 15 C 4.587867 2.801925 2.435647 1.372350 0.000000 16 H 5.563133 3.882416 3.397862 2.104537 1.081810 17 H 5.875623 3.383698 2.171448 1.086682 2.126167 18 H 4.713387 2.137520 1.086092 2.177740 3.411224 19 H 2.391596 1.087294 2.139079 3.402441 3.889042 20 C 5.399135 4.995955 5.202849 4.325670 2.953354 21 O 6.235341 6.145883 6.418721 5.542604 4.170602 22 H 5.933177 5.015642 4.925233 3.818441 2.504772 23 H 5.548153 6.350319 7.024819 6.521385 5.218944 24 H 5.879843 7.545604 8.522698 8.346628 7.178291 25 H 4.718793 7.033209 8.259460 8.504842 7.617237 26 H 2.400412 4.966396 6.295493 6.850928 6.277868 16 17 18 19 20 16 H 0.000000 17 H 2.404099 0.000000 18 H 4.276525 2.497654 0.000000 19 H 4.969699 4.296950 2.480706 0.000000 20 C 2.642022 4.952746 6.260047 5.947197 0.000000 21 O 3.765433 6.130020 7.480125 7.052854 1.223188 22 H 1.840311 4.243566 5.915936 6.053000 1.103528 23 H 5.199449 7.337158 8.108901 7.028150 2.648714 24 H 7.385164 9.288802 9.560802 7.932875 5.006897 25 H 8.148674 9.559947 9.168876 7.074517 6.300736 26 H 7.063778 7.937521 7.078387 4.790523 5.975145 21 22 23 24 25 21 O 0.000000 22 H 1.990203 0.000000 23 H 2.072609 3.731967 0.000000 24 H 4.518406 6.109475 2.449820 0.000000 25 H 6.244045 7.351430 4.303530 2.495502 0.000000 26 H 6.399433 6.830799 4.977741 4.298204 2.480135 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9711791 0.4412851 0.3034180 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1868558488 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000178 -0.000723 -0.000033 Rot= 1.000000 -0.000298 -0.000046 -0.000549 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845621752 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007183 0.000006389 0.000021794 2 6 -0.000008325 -0.000004268 -0.000001424 3 6 0.000004670 0.000017342 -0.000001033 4 6 -0.000015093 -0.000007566 0.000025068 5 6 0.000009536 -0.000040647 -0.000026993 6 6 -0.000017417 0.000036999 0.000057079 7 6 0.000057996 -0.000068400 -0.000041560 8 6 -0.000017819 -0.000004186 -0.000044695 9 6 -0.000018322 -0.000000902 -0.000012519 10 6 0.000012878 -0.000002918 -0.000000066 11 1 -0.000002029 0.000002005 0.000001284 12 6 0.000011897 0.000003472 0.000019945 13 6 0.000008821 0.000002679 -0.000024540 14 6 -0.000028923 -0.000002102 -0.000002300 15 6 0.000033526 -0.000003586 0.000010124 16 1 0.000002980 0.000001315 0.000007440 17 1 -0.000004159 -0.000004095 -0.000001027 18 1 0.000000722 0.000000443 -0.000000822 19 1 -0.000000437 0.000003957 -0.000003418 20 6 -0.000080333 0.000118220 0.000060337 21 8 0.000093492 -0.000022430 -0.000031381 22 1 -0.000043714 -0.000041537 -0.000006949 23 1 -0.000010835 0.000020004 -0.000007127 24 1 -0.000000677 -0.000004818 0.000003020 25 1 0.000005452 -0.000000911 0.000001760 26 1 -0.000001069 -0.000004459 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118220 RMS 0.000028683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127459 RMS 0.000022922 Search for a local minimum. Step number 4 out of a maximum of 151 on scan point 61 out of 61 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= -2.01D-06 DEPred=-1.73D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 1.6864D+00 7.6254D-02 Trust test= 1.16D+00 RLast= 2.54D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00406 0.01288 0.01482 0.01651 0.01715 Eigenvalues --- 0.01816 0.01892 0.02015 0.02078 0.02086 Eigenvalues --- 0.02096 0.02151 0.02184 0.02206 0.02244 Eigenvalues --- 0.02405 0.02476 0.02541 0.02606 0.02644 Eigenvalues --- 0.02788 0.04221 0.12513 0.13307 0.14080 Eigenvalues --- 0.14569 0.14801 0.15175 0.15517 0.15714 Eigenvalues --- 0.15947 0.15996 0.19237 0.20469 0.21320 Eigenvalues --- 0.21523 0.21852 0.22263 0.22926 0.24241 Eigenvalues --- 0.24716 0.25376 0.28490 0.30319 0.32524 Eigenvalues --- 0.32972 0.33700 0.35009 0.35140 0.35140 Eigenvalues --- 0.35193 0.35200 0.35267 0.35286 0.35487 Eigenvalues --- 0.36093 0.37226 0.37814 0.38220 0.39208 Eigenvalues --- 0.40615 0.41851 0.44092 0.46029 0.48671 Eigenvalues --- 0.48772 0.49779 0.50404 0.54201 0.74968 Eigenvalues --- 0.867341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.17624583D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35596 -0.49739 0.14143 Iteration 1 RMS(Cart)= 0.00131481 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69991 -0.00000 -0.00002 -0.00001 -0.00003 2.69989 R2 2.73006 0.00001 -0.00003 -0.00000 -0.00003 2.73003 R3 2.63911 0.00001 -0.00002 0.00005 0.00003 2.63915 R4 2.58559 0.00001 0.00002 0.00002 0.00004 2.58563 R5 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R6 2.68455 -0.00001 -0.00003 0.00001 -0.00002 2.68454 R7 2.05304 0.00000 -0.00000 0.00001 0.00000 2.05304 R8 2.59630 0.00003 0.00002 0.00005 0.00007 2.59637 R9 2.05394 0.00000 0.00001 -0.00001 -0.00000 2.05393 R10 2.70517 -0.00002 -0.00001 -0.00008 -0.00009 2.70508 R11 2.04011 -0.00001 -0.00000 0.00002 0.00002 2.04014 R12 2.70213 0.00005 0.00007 -0.00001 0.00006 2.70219 R13 2.70508 0.00001 0.00007 -0.00000 0.00007 2.70515 R14 2.79589 -0.00004 -0.00005 -0.00015 -0.00020 2.79569 R15 2.73310 -0.00001 0.00001 -0.00001 -0.00000 2.73310 R16 2.71093 -0.00001 0.00008 -0.00009 -0.00001 2.71092 R17 2.63830 0.00002 -0.00002 0.00007 0.00005 2.63835 R18 2.70136 -0.00001 0.00004 -0.00005 -0.00001 2.70135 R19 2.05688 0.00000 0.00000 0.00000 0.00001 2.05688 R20 2.58348 0.00002 -0.00003 0.00006 0.00004 2.58352 R21 2.05469 -0.00000 -0.00001 0.00000 -0.00001 2.05468 R22 2.68491 -0.00001 0.00001 -0.00004 -0.00003 2.68487 R23 2.05242 -0.00000 -0.00000 0.00000 -0.00000 2.05241 R24 2.59337 0.00002 -0.00003 0.00007 0.00004 2.59340 R25 2.05353 0.00000 0.00001 -0.00000 0.00001 2.05354 R26 2.04432 -0.00000 -0.00004 0.00003 -0.00001 2.04432 R27 2.31149 0.00007 0.00005 0.00003 0.00009 2.31158 R28 2.08537 0.00001 -0.00004 0.00009 0.00005 2.08542 A1 2.09737 0.00001 0.00004 -0.00007 -0.00003 2.09734 A2 2.09935 -0.00000 0.00002 0.00009 0.00011 2.09946 A3 2.08646 -0.00001 -0.00005 -0.00002 -0.00007 2.08639 A4 2.10917 -0.00000 -0.00002 -0.00003 -0.00005 2.10912 A5 2.06338 -0.00000 0.00000 0.00003 0.00003 2.06341 A6 2.11064 0.00001 0.00001 -0.00000 0.00001 2.11065 A7 2.08377 -0.00000 -0.00000 0.00005 0.00005 2.08382 A8 2.10484 0.00001 0.00001 -0.00002 -0.00001 2.10482 A9 2.09458 -0.00000 -0.00001 -0.00003 -0.00004 2.09454 A10 2.12138 0.00000 -0.00000 -0.00001 -0.00001 2.12137 A11 2.08176 -0.00001 0.00001 -0.00002 -0.00001 2.08175 A12 2.08005 0.00000 -0.00001 0.00002 0.00002 2.08006 A13 2.11417 -0.00001 0.00001 -0.00010 -0.00009 2.11408 A14 2.10101 0.00001 -0.00002 0.00019 0.00017 2.10118 A15 2.06801 -0.00001 0.00000 -0.00008 -0.00008 2.06793 A16 2.04051 0.00000 -0.00003 0.00016 0.00013 2.04064 A17 2.08075 -0.00001 0.00006 -0.00001 0.00005 2.08080 A18 2.16192 0.00001 -0.00003 -0.00014 -0.00018 2.16174 A19 2.09824 0.00000 -0.00001 0.00002 0.00001 2.09825 A20 2.11874 0.00011 -0.00003 0.00025 0.00022 2.11896 A21 2.06621 -0.00011 0.00004 -0.00027 -0.00023 2.06598 A22 2.08064 0.00000 -0.00010 0.00004 -0.00006 2.08058 A23 2.17588 -0.00002 0.00017 -0.00018 -0.00001 2.17587 A24 2.02667 0.00002 -0.00007 0.00014 0.00007 2.02674 A25 2.08479 -0.00001 0.00009 -0.00007 0.00002 2.08481 A26 2.10150 -0.00001 0.00004 -0.00008 -0.00004 2.10146 A27 2.09690 0.00001 -0.00012 0.00014 0.00002 2.09692 A28 2.13549 0.00002 0.00001 0.00004 0.00005 2.13554 A29 2.07457 -0.00001 0.00001 -0.00001 -0.00001 2.07457 A30 2.07312 -0.00001 -0.00002 -0.00003 -0.00005 2.07308 A31 2.11348 0.00000 0.00001 -0.00002 -0.00000 2.11348 A32 2.06050 0.00000 -0.00005 0.00010 0.00005 2.06054 A33 2.10921 -0.00000 0.00004 -0.00008 -0.00004 2.10916 A34 2.08006 0.00000 -0.00003 0.00005 0.00002 2.08009 A35 2.10828 0.00000 0.00006 -0.00007 -0.00000 2.10827 A36 2.09484 -0.00000 -0.00003 0.00002 -0.00002 2.09483 A37 2.11842 -0.00000 0.00003 -0.00003 0.00000 2.11842 A38 2.08385 -0.00000 -0.00003 0.00001 -0.00003 2.08382 A39 2.08092 0.00001 0.00000 0.00002 0.00002 2.08094 A40 2.12624 -0.00001 0.00003 -0.00007 -0.00005 2.12619 A41 2.10452 -0.00000 0.00005 -0.00011 -0.00006 2.10446 A42 2.05242 0.00001 -0.00008 0.00018 0.00011 2.05253 A43 2.22467 0.00013 -0.00000 0.00050 0.00050 2.22517 A44 2.00759 -0.00011 0.00014 -0.00071 -0.00057 2.00701 A45 2.05093 -0.00002 -0.00014 0.00021 0.00007 2.05100 D1 0.00016 -0.00000 -0.00015 -0.00003 -0.00018 -0.00002 D2 3.14158 0.00000 -0.00008 0.00004 -0.00004 3.14154 D3 -3.14147 -0.00000 -0.00004 -0.00010 -0.00014 3.14158 D4 -0.00006 0.00000 0.00003 -0.00003 0.00001 -0.00005 D5 -0.00010 0.00000 0.00018 0.00003 0.00021 0.00011 D6 -3.14126 -0.00000 -0.00001 -0.00018 -0.00019 -3.14145 D7 3.14153 0.00000 0.00006 0.00010 0.00016 -3.14149 D8 0.00038 -0.00000 -0.00013 -0.00012 -0.00024 0.00013 D9 3.14091 0.00000 0.00049 0.00017 0.00066 3.14157 D10 -0.00051 0.00000 0.00028 0.00020 0.00048 -0.00003 D11 -0.00072 0.00000 0.00061 0.00010 0.00071 -0.00002 D12 3.14105 0.00000 0.00039 0.00013 0.00053 3.14157 D13 -0.00002 -0.00000 -0.00005 0.00001 -0.00004 -0.00006 D14 3.14143 0.00000 0.00009 0.00005 0.00014 3.14157 D15 -3.14143 -0.00000 -0.00012 -0.00007 -0.00019 3.14157 D16 0.00002 -0.00000 0.00002 -0.00003 -0.00000 0.00001 D17 -0.00019 0.00000 0.00022 0.00002 0.00024 0.00005 D18 3.14145 0.00000 0.00018 0.00005 0.00023 -3.14151 D19 3.14155 0.00000 0.00008 -0.00002 0.00006 -3.14158 D20 0.00000 -0.00000 0.00004 0.00001 0.00004 0.00005 D21 0.00025 -0.00000 -0.00019 -0.00002 -0.00021 0.00004 D22 -3.14091 -0.00001 -0.00017 -0.00046 -0.00062 -3.14153 D23 -3.14139 -0.00000 -0.00015 -0.00005 -0.00020 -3.14159 D24 0.00064 -0.00001 -0.00012 -0.00048 -0.00061 0.00003 D25 -0.00010 -0.00000 -0.00001 -0.00001 -0.00001 -0.00011 D26 3.14103 0.00001 0.00019 0.00022 0.00041 3.14144 D27 3.14107 0.00001 -0.00003 0.00042 0.00039 3.14146 D28 -0.00099 0.00001 0.00017 0.00065 0.00081 -0.00018 D29 0.00054 -0.00000 -0.00066 -0.00007 -0.00073 -0.00020 D30 -3.13991 -0.00001 -0.00188 0.00016 -0.00172 3.14155 D31 -3.14059 -0.00001 -0.00087 -0.00030 -0.00116 3.14144 D32 0.00215 -0.00002 -0.00208 -0.00007 -0.00216 -0.00000 D33 -0.00111 0.00001 0.00098 0.00026 0.00124 0.00014 D34 3.14042 0.00000 0.00129 0.00000 0.00129 -3.14147 D35 3.13938 0.00002 0.00216 0.00005 0.00221 3.14158 D36 -0.00228 0.00001 0.00247 -0.00021 0.00226 -0.00002 D37 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 D38 -3.14112 -0.00003 0.00025 -0.00061 -0.00036 -3.14148 D39 -3.14047 0.00002 -0.00119 0.00022 -0.00097 -3.14144 D40 0.00160 -0.00004 -0.00094 -0.00039 -0.00133 0.00026 D41 0.00077 -0.00001 -0.00052 -0.00028 -0.00079 -0.00002 D42 -3.14092 -0.00001 -0.00049 -0.00023 -0.00072 3.14155 D43 -3.14076 -0.00000 -0.00080 -0.00004 -0.00084 3.14159 D44 0.00074 -0.00000 -0.00077 0.00001 -0.00076 -0.00003 D45 3.14118 0.00000 0.00030 0.00017 0.00047 -3.14154 D46 -0.00068 0.00000 0.00063 0.00015 0.00078 0.00010 D47 -0.00047 0.00000 0.00060 -0.00008 0.00052 0.00004 D48 3.14085 0.00000 0.00093 -0.00010 0.00082 -3.14151 D49 0.00014 0.00000 -0.00028 0.00010 -0.00019 -0.00004 D50 3.14156 0.00000 -0.00007 0.00006 -0.00001 3.14155 D51 -3.14135 0.00000 -0.00031 0.00005 -0.00026 3.14157 D52 0.00006 0.00000 -0.00010 0.00002 -0.00008 -0.00002 D53 -0.00045 0.00000 0.00039 0.00006 0.00045 -0.00000 D54 3.14122 0.00000 0.00023 0.00011 0.00034 3.14156 D55 3.14105 0.00000 0.00041 0.00011 0.00052 3.14157 D56 -0.00047 0.00000 0.00026 0.00016 0.00042 -0.00005 D57 -0.00014 0.00000 0.00021 -0.00005 0.00016 0.00002 D58 -3.14154 -0.00000 0.00000 -0.00002 -0.00002 -3.14156 D59 3.14138 -0.00000 0.00037 -0.00010 0.00027 -3.14154 D60 -0.00002 -0.00000 0.00016 -0.00007 0.00009 0.00007 D61 0.00042 -0.00000 -0.00040 -0.00002 -0.00043 -0.00001 D62 -3.14110 -0.00000 -0.00053 0.00001 -0.00052 3.14156 D63 -3.14137 -0.00000 -0.00019 -0.00005 -0.00024 3.14157 D64 0.00030 -0.00000 -0.00032 -0.00002 -0.00034 -0.00004 D65 -0.00009 0.00000 -0.00002 0.00009 0.00007 -0.00002 D66 -3.14143 0.00000 -0.00035 0.00011 -0.00023 3.14153 D67 3.14142 0.00000 0.00011 0.00006 0.00017 3.14159 D68 0.00009 0.00000 -0.00021 0.00008 -0.00013 -0.00004 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007630 0.001800 NO RMS Displacement 0.001315 0.001200 NO Predicted change in Energy=-2.047047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002123 0.066957 -0.001940 2 6 0 -0.009568 0.138823 1.424950 3 6 0 1.159330 0.245720 2.128067 4 6 0 2.393924 0.285354 1.426428 5 6 0 2.443768 0.218876 0.055003 6 6 0 1.248322 0.106604 -0.724352 7 6 0 1.232165 0.033422 -2.152326 8 6 0 -0.010549 -0.078002 -2.854071 9 6 0 -1.245120 -0.115231 -2.101594 10 6 0 -1.202122 -0.042005 -0.708024 11 1 0 -2.137782 -0.070939 -0.152651 12 6 0 -2.500524 -0.226004 -2.776238 13 6 0 -2.565209 -0.299008 -4.139895 14 6 0 -1.361206 -0.263719 -4.893373 15 6 0 -0.137723 -0.158049 -4.280737 16 1 0 0.739476 -0.136644 -4.913483 17 1 0 -1.408569 -0.321538 -5.977486 18 1 0 -3.521701 -0.383048 -4.647492 19 1 0 -3.404860 -0.250673 -2.173104 20 6 0 2.483695 0.069873 -2.940370 21 8 0 3.627712 0.161016 -2.517031 22 1 0 2.348249 0.006449 -4.033744 23 1 0 3.392523 0.250545 -0.459179 24 1 0 3.321295 0.370219 1.986895 25 1 0 1.149008 0.300103 3.213078 26 1 0 -0.968525 0.106319 1.936482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428718 0.000000 3 C 2.432664 1.368255 0.000000 4 C 2.798029 2.407955 1.420595 0.000000 5 C 2.451265 2.811053 2.438872 1.373940 0.000000 6 C 1.444668 2.490548 2.857196 2.443401 1.431464 7 C 2.479668 3.788128 4.286273 3.771025 2.524812 8 C 2.855825 4.284511 5.127875 4.923026 3.817659 9 C 2.446791 3.745350 4.878699 5.084295 4.286075 10 C 1.396576 2.450401 3.701709 4.194591 3.734003 11 H 2.145407 2.657465 4.021554 4.812150 4.595401 12 C 3.744939 4.897749 6.137529 6.471438 5.714881 13 C 4.881190 6.139259 7.311379 7.477862 6.554023 14 C 5.087492 6.473807 7.477516 7.371728 6.260763 15 C 4.286855 5.714842 6.551194 6.259199 5.060119 16 H 4.971386 6.388480 7.064411 6.565801 5.264680 17 H 6.151111 7.547529 8.521494 8.345370 7.177985 18 H 5.845604 7.034343 8.259273 8.504932 7.619881 19 H 4.048884 4.962429 6.291129 6.846155 6.276255 20 C 3.848853 5.027637 5.241556 4.373032 2.999342 21 O 4.417039 5.363722 5.260895 4.133831 2.832036 22 H 4.667264 5.947619 6.280023 5.467481 4.095376 23 H 3.430217 3.890584 3.417750 2.133993 1.079593 24 H 3.884911 3.385849 2.170143 1.086895 2.127243 25 H 3.422834 2.136752 1.086422 2.177648 3.414153 26 H 2.166325 1.087346 2.141006 3.405624 3.898253 6 7 8 9 10 6 C 0.000000 7 C 1.429939 0.000000 8 C 2.480834 1.431503 0.000000 9 C 2.857142 2.482260 1.446297 0.000000 10 C 2.455000 2.831510 2.454925 1.396155 0.000000 11 H 3.438614 3.919967 3.438436 2.144105 1.088456 12 C 4.286573 3.793354 2.495584 1.429494 2.448921 13 C 5.135511 4.298952 2.868532 2.435380 3.701593 14 C 4.932293 3.785130 2.453064 2.798134 4.194236 15 C 3.826099 2.538383 1.434558 2.444755 3.729704 16 H 4.226926 2.809920 2.192522 3.441773 4.632995 17 H 5.902354 4.661687 3.430669 3.884818 5.280907 18 H 6.195474 5.385030 3.954441 3.425805 4.584339 19 H 4.886576 4.645766 3.466249 2.165163 2.653687 20 C 2.537366 1.479414 2.500113 3.826469 4.310583 21 O 2.979623 2.426507 3.661648 4.898305 5.161494 22 H 3.488831 2.187717 2.638691 4.081705 4.864966 23 H 2.165325 2.753367 4.174248 4.933462 4.610669 24 H 3.423093 4.648767 5.893813 6.148459 5.281459 25 H 3.943433 5.372670 6.188524 5.843808 4.584745 26 H 3.463301 4.643997 4.888874 4.053597 2.658943 11 12 13 14 15 11 H 0.000000 12 C 2.653081 0.000000 13 C 4.016569 1.367140 0.000000 14 C 4.807773 2.404522 1.420773 0.000000 15 C 4.587910 2.801957 2.435651 1.372371 0.000000 16 H 5.563134 3.882448 3.397903 2.104619 1.081806 17 H 5.875649 3.383707 2.171420 1.086686 2.126202 18 H 4.713410 2.137535 1.086091 2.177713 3.411223 19 H 2.391656 1.087292 2.139069 3.402434 3.889072 20 C 5.399005 4.995690 5.202534 4.325364 2.953026 21 O 6.235786 6.145913 6.418534 5.542266 4.170247 22 H 5.932398 5.014574 4.924088 3.817331 2.503622 23 H 5.548115 6.350107 7.024546 6.521080 5.218610 24 H 5.879948 7.545627 8.522695 8.346603 7.178236 25 H 4.718981 7.033333 8.259573 8.504917 7.617272 26 H 2.400637 4.966607 6.295716 6.851135 6.278052 16 17 18 19 20 16 H 0.000000 17 H 2.404244 0.000000 18 H 4.276575 2.497597 0.000000 19 H 4.969728 4.296920 2.480679 0.000000 20 C 2.641614 4.952474 6.259726 5.946975 0.000000 21 O 3.764770 6.129579 7.479905 7.053002 1.223233 22 H 1.839175 4.242569 5.914787 6.051971 1.103556 23 H 5.198980 7.336857 8.108630 7.028027 2.648569 24 H 7.384978 9.288783 9.560809 7.932984 5.006967 25 H 8.148586 9.560026 9.169011 7.074744 6.300739 26 H 7.063874 7.937732 7.078622 4.790810 5.975185 21 22 23 24 25 21 O 0.000000 22 H 1.990310 0.000000 23 H 2.073182 3.731971 0.000000 24 H 4.519182 6.109602 2.450035 0.000000 25 H 6.244795 7.351247 4.303636 2.495450 0.000000 26 H 6.400170 6.830415 4.977824 4.298225 2.480160 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9710970 0.4412906 0.3034124 Standard basis: 6-31G(d) (6D, 7F) 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.1797027169 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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 off. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 1.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485057/Gau-7743.chk" B after Tr= 0.000109 -0.000181 -0.000033 Rot= 1.000000 -0.000076 -0.000015 -0.000145 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.845621975 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000055 0.000000757 -0.000000494 2 6 0.000003550 0.000000055 0.000005003 3 6 -0.000007673 -0.000000403 -0.000000644 4 6 0.000003819 -0.000001039 -0.000006088 5 6 0.000001010 0.000000803 0.000003963 6 6 -0.000010883 0.000007529 -0.000000044 7 6 0.000015006 -0.000019558 0.000011196 8 6 0.000000830 0.000004133 -0.000017300 9 6 -0.000014686 -0.000001102 -0.000001265 10 6 0.000007173 -0.000000860 -0.000003445 11 1 0.000000279 0.000000611 0.000001803 12 6 0.000007269 -0.000001496 0.000003907 13 6 0.000004180 0.000001809 -0.000004403 14 6 -0.000005356 -0.000000820 -0.000005157 15 6 0.000000034 -0.000000730 0.000011592 16 1 -0.000017606 0.000000549 -0.000006783 17 1 -0.000000895 -0.000000449 0.000000690 18 1 -0.000000246 -0.000001574 0.000000652 19 1 0.000000610 0.000001637 0.000001188 20 6 -0.000009051 0.000015894 -0.000014536 21 8 0.000004031 -0.000004123 0.000005489 22 1 0.000015390 -0.000001086 0.000013548 23 1 0.000000825 -0.000000392 0.000000114 24 1 -0.000000775 0.000000373 0.000002737 25 1 0.000004092 0.000000533 -0.000000127 26 1 -0.000000871 -0.000001050 -0.000001598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019558 RMS 0.000006609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035094 RMS 0.000007459 Search for a local minimum. Step number 5 out of a maximum of 151 on scan point 61 out of 61 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= -2.24D-07 DEPred=-2.05D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.00D-03 DXMaxT set to 1.00D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00378 0.01265 0.01425 0.01650 0.01714 Eigenvalues --- 0.01814 0.01889 0.02015 0.02067 0.02086 Eigenvalues --- 0.02098 0.02152 0.02182 0.02205 0.02245 Eigenvalues --- 0.02391 0.02476 0.02530 0.02606 0.02642 Eigenvalues --- 0.02792 0.04210 0.12508 0.13321 0.14025 Eigenvalues --- 0.14561 0.15032 0.15200 0.15544 0.15826 Eigenvalues --- 0.15980 0.16006 0.19049 0.20459 0.21345 Eigenvalues --- 0.21492 0.21858 0.22263 0.22913 0.24253 Eigenvalues --- 0.24742 0.25377 0.28518 0.30071 0.32539 Eigenvalues --- 0.32993 0.33673 0.35009 0.35140 0.35144 Eigenvalues --- 0.35193 0.35201 0.35273 0.35286 0.35602 Eigenvalues --- 0.36100 0.37482 0.37903 0.38181 0.39212 Eigenvalues --- 0.40614 0.41850 0.44130 0.46057 0.48729 Eigenvalues --- 0.48831 0.49731 0.50398 0.55669 0.78003 Eigenvalues --- 0.863311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.47823690D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94740 0.11317 -0.09864 0.03807 Iteration 1 RMS(Cart)= 0.00009601 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69989 0.00000 -0.00000 0.00001 0.00001 2.69989 R2 2.73003 -0.00001 -0.00001 -0.00001 -0.00001 2.73001 R3 2.63915 -0.00001 -0.00001 -0.00001 -0.00002 2.63913 R4 2.58563 -0.00000 0.00000 -0.00001 -0.00001 2.58562 R5 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R6 2.68454 0.00000 -0.00000 0.00001 0.00000 2.68454 R7 2.05304 -0.00000 -0.00000 0.00000 -0.00000 2.05304 R8 2.59637 -0.00000 -0.00000 -0.00001 -0.00001 2.59636 R9 2.05393 0.00000 0.00000 0.00000 0.00000 2.05394 R10 2.70508 0.00000 0.00001 0.00001 0.00002 2.70509 R11 2.04014 0.00000 -0.00000 0.00000 -0.00000 2.04013 R12 2.70219 0.00000 0.00001 -0.00000 0.00001 2.70221 R13 2.70515 0.00003 0.00002 0.00003 0.00004 2.70519 R14 2.79569 0.00001 0.00000 0.00000 0.00000 2.79569 R15 2.73310 0.00001 0.00001 0.00002 0.00002 2.73313 R16 2.71092 0.00001 0.00002 -0.00002 -0.00001 2.71092 R17 2.63835 -0.00000 -0.00001 0.00000 -0.00000 2.63835 R18 2.70135 -0.00001 0.00001 -0.00003 -0.00002 2.70133 R19 2.05688 0.00000 0.00000 0.00000 0.00000 2.05689 R20 2.58352 -0.00000 -0.00001 0.00001 0.00000 2.58352 R21 2.05468 0.00000 -0.00000 0.00000 0.00000 2.05468 R22 2.68487 -0.00001 0.00000 -0.00002 -0.00002 2.68486 R23 2.05241 0.00000 -0.00000 0.00000 -0.00000 2.05241 R24 2.59340 0.00000 -0.00000 0.00002 0.00001 2.59342 R25 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 R26 2.04432 -0.00001 -0.00001 -0.00000 -0.00001 2.04430 R27 2.31158 0.00001 0.00001 0.00000 0.00001 2.31159 R28 2.08542 -0.00002 -0.00002 -0.00001 -0.00003 2.08539 A1 2.09734 0.00000 0.00001 0.00001 0.00002 2.09735 A2 2.09946 -0.00000 -0.00001 0.00000 -0.00000 2.09946 A3 2.08639 -0.00000 -0.00001 -0.00001 -0.00001 2.08637 A4 2.10912 -0.00000 -0.00000 -0.00000 -0.00000 2.10912 A5 2.06341 -0.00000 -0.00000 -0.00001 -0.00002 2.06340 A6 2.11065 0.00000 0.00001 0.00001 0.00002 2.11067 A7 2.08382 -0.00000 -0.00001 -0.00000 -0.00001 2.08382 A8 2.10482 0.00000 0.00001 0.00002 0.00003 2.10486 A9 2.09454 -0.00000 -0.00000 -0.00002 -0.00003 2.09451 A10 2.12137 -0.00000 0.00000 0.00000 0.00001 2.12138 A11 2.08175 -0.00000 0.00000 -0.00002 -0.00002 2.08173 A12 2.08006 0.00000 -0.00000 0.00002 0.00001 2.08008 A13 2.11408 0.00000 0.00001 -0.00000 0.00000 2.11408 A14 2.10118 -0.00000 -0.00001 0.00000 -0.00001 2.10117 A15 2.06793 -0.00000 0.00000 0.00000 0.00001 2.06793 A16 2.04064 -0.00000 -0.00002 -0.00000 -0.00002 2.04062 A17 2.08080 0.00001 0.00001 0.00001 0.00002 2.08082 A18 2.16174 -0.00001 0.00000 -0.00001 -0.00000 2.16174 A19 2.09825 -0.00000 -0.00001 -0.00000 -0.00001 2.09824 A20 2.11896 -0.00003 -0.00003 0.00000 -0.00002 2.11894 A21 2.06598 0.00004 0.00003 -0.00000 0.00003 2.06601 A22 2.08058 -0.00001 -0.00002 -0.00001 -0.00003 2.08055 A23 2.17587 0.00003 0.00004 0.00003 0.00007 2.17594 A24 2.02674 -0.00002 -0.00003 -0.00002 -0.00004 2.02669 A25 2.08481 0.00000 0.00002 -0.00001 0.00001 2.08482 A26 2.10146 0.00001 0.00001 0.00001 0.00002 2.10148 A27 2.09692 -0.00001 -0.00003 -0.00000 -0.00003 2.09689 A28 2.13554 0.00001 0.00000 0.00002 0.00002 2.13556 A29 2.07457 -0.00001 -0.00000 -0.00001 -0.00001 2.07455 A30 2.07308 -0.00000 -0.00000 -0.00000 -0.00000 2.07307 A31 2.11348 0.00000 0.00001 0.00000 0.00001 2.11348 A32 2.06054 -0.00000 -0.00002 -0.00000 -0.00002 2.06053 A33 2.10916 -0.00000 0.00001 -0.00000 0.00001 2.10917 A34 2.08009 -0.00000 -0.00001 -0.00000 -0.00002 2.08007 A35 2.10827 0.00000 0.00001 -0.00001 0.00000 2.10828 A36 2.09483 0.00000 -0.00000 0.00001 0.00001 2.09484 A37 2.11842 0.00000 0.00001 -0.00000 0.00000 2.11842 A38 2.08382 -0.00000 -0.00000 0.00000 0.00000 2.08383 A39 2.08094 0.00000 -0.00000 -0.00000 -0.00001 2.08094 A40 2.12619 0.00001 0.00001 0.00001 0.00002 2.12622 A41 2.10446 0.00001 0.00002 0.00004 0.00007 2.10453 A42 2.05253 -0.00002 -0.00004 -0.00006 -0.00009 2.05244 A43 2.22517 -0.00002 -0.00003 -0.00001 -0.00004 2.22514 A44 2.00701 0.00002 0.00007 0.00001 0.00008 2.00709 A45 2.05100 -0.00001 -0.00005 0.00000 -0.00004 2.05096 D1 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00003 D2 3.14154 0.00000 -0.00001 0.00001 0.00001 3.14154 D3 3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14157 D4 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00005 D5 0.00011 -0.00000 0.00002 -0.00001 0.00001 0.00012 D6 -3.14145 -0.00000 -0.00002 -0.00001 -0.00003 -3.14148 D7 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D8 0.00013 -0.00000 -0.00004 0.00001 -0.00003 0.00011 D9 3.14157 -0.00000 0.00001 0.00001 0.00003 -3.14159 D10 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 D11 -0.00002 -0.00000 0.00003 -0.00001 0.00002 0.00001 D12 3.14157 0.00000 0.00003 0.00000 0.00003 -3.14159 D13 -0.00006 -0.00000 -0.00001 0.00001 -0.00001 -0.00007 D14 3.14157 -0.00000 0.00000 -0.00001 -0.00000 3.14157 D15 3.14157 -0.00000 -0.00001 -0.00000 -0.00002 3.14155 D16 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 D17 0.00005 0.00000 0.00003 -0.00001 0.00001 0.00006 D18 -3.14151 0.00000 0.00002 -0.00000 0.00001 -3.14150 D19 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D20 0.00005 0.00000 -0.00000 0.00001 0.00001 0.00005 D21 0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00003 D22 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D23 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 -3.14159 D24 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 D25 -0.00011 0.00000 -0.00001 -0.00000 -0.00001 -0.00012 D26 3.14144 0.00000 0.00004 0.00000 0.00004 3.14148 D27 3.14146 -0.00000 -0.00002 0.00001 -0.00001 3.14144 D28 -0.00018 0.00000 0.00002 0.00001 0.00003 -0.00014 D29 -0.00020 0.00000 0.00003 -0.00001 0.00002 -0.00017 D30 3.14155 -0.00000 -0.00014 -0.00001 -0.00015 3.14140 D31 3.14144 0.00000 -0.00001 -0.00001 -0.00002 3.14141 D32 -0.00000 -0.00000 -0.00018 -0.00001 -0.00019 -0.00020 D33 0.00014 -0.00000 -0.00002 0.00001 -0.00001 0.00013 D34 -3.14147 -0.00000 0.00001 0.00001 0.00002 -3.14145 D35 3.14158 0.00000 0.00015 0.00001 0.00016 -3.14145 D36 -0.00002 0.00000 0.00018 0.00001 0.00018 0.00016 D37 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 D38 -3.14148 -0.00000 -0.00006 0.00001 -0.00005 -3.14153 D39 -3.14144 0.00000 -0.00017 -0.00000 -0.00017 3.14157 D40 0.00026 -0.00000 -0.00023 0.00001 -0.00022 0.00004 D41 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 D42 3.14155 0.00000 -0.00001 0.00003 0.00001 3.14156 D43 3.14159 0.00000 -0.00002 -0.00000 -0.00002 3.14157 D44 -0.00003 0.00000 -0.00004 0.00003 -0.00001 -0.00004 D45 -3.14154 -0.00000 0.00000 -0.00004 -0.00003 -3.14157 D46 0.00010 -0.00000 -0.00000 -0.00003 -0.00003 0.00006 D47 0.00004 -0.00000 0.00003 -0.00004 -0.00000 0.00004 D48 -3.14151 -0.00000 0.00003 -0.00003 -0.00001 -3.14152 D49 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00005 D50 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14154 D51 3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14155 D52 -0.00002 -0.00000 0.00001 -0.00004 -0.00002 -0.00004 D53 -0.00000 0.00000 0.00002 -0.00000 0.00002 0.00002 D54 3.14156 0.00000 0.00002 0.00002 0.00003 -3.14159 D55 3.14157 -0.00000 -0.00001 0.00003 0.00003 -3.14159 D56 -0.00005 0.00000 -0.00001 0.00005 0.00004 -0.00001 D57 0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00001 D58 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 D59 -3.14154 -0.00000 0.00002 -0.00004 -0.00002 -3.14156 D60 0.00007 -0.00000 0.00001 -0.00005 -0.00004 0.00002 D61 -0.00001 -0.00000 -0.00003 0.00002 -0.00001 -0.00002 D62 3.14156 0.00000 -0.00002 0.00001 -0.00001 3.14155 D63 3.14157 0.00000 -0.00002 0.00003 0.00001 3.14158 D64 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00003 D65 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 D66 3.14153 0.00000 0.00001 0.00001 0.00002 3.14155 D67 3.14159 0.00000 -0.00000 0.00002 0.00002 -3.14158 D68 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-9.304107D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4287 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4447 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3966 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4206 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3739 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4315 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0796 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4299 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4315 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4794 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4463 -DE/DX = 0.0 ! ! R16 R(8,15) 1.4346 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3962 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4295 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3671 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4208 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0861 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3724 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0818 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2232 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1685 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.2904 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5411 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8437 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2247 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.9315 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3942 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5975 -DE/DX = 0.0 ! ! A9 A(4,3,25) 120.0082 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5458 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.2753 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.1789 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1277 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.3888 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.4835 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.92 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2212 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.8588 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2208 -DE/DX = 0.0 ! ! A20 A(6,7,20) 121.4075 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.3717 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.2085 -DE/DX = 0.0 ! ! A23 A(7,8,15) 124.6681 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.1235 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.4508 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.4047 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.1446 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3576 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8638 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.7786 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0933 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.0605 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8462 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.1801 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.7952 -DE/DX = 0.0 ! ! A36 A(14,13,18) 120.0247 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.3766 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3943 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2291 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.8219 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.5768 -DE/DX = 0.0 ! ! A42 A(14,15,16) 117.6013 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.4931 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.9933 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.5135 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0013 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9968 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.9991 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) -0.0028 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0061 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9918 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -179.9944 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.0077 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) -180.0013 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -0.0015 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -0.0009 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) -180.0011 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0033 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 179.9988 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) 179.9987 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.0008 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.003 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.9953 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -179.9991 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.0026 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0021 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -179.9965 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) -179.9996 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.0018 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0064 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9913 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 179.9922 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -0.01 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -0.0112 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) 179.9975 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 179.991 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) -0.0003 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.008 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) -179.9929 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) -180.0005 -DE/DX = 0.0 ! ! D36 D(20,7,8,15) -0.0013 -DE/DX = 0.0 ! ! D37 D(6,7,20,21) 0.0 -DE/DX = 0.0 ! ! D38 D(6,7,20,22) -179.9936 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) 180.0086 -DE/DX = 0.0 ! ! D40 D(8,7,20,22) 0.015 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -0.0011 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 179.9976 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 179.9997 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -0.0017 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.9968 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 0.0055 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 0.0024 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -179.9953 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.0024 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) 179.9977 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 179.9989 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) -0.0009 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.0 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -180.0017 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -180.0014 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) -0.0031 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.0012 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) -179.998 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.9971 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.0037 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.0005 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 179.9983 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9987 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.0025 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.0014 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 179.9964 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -180.0002 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -0.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -652.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.845622 -0.845656 -0.845692 -0.845644 -0.845454 R1 1.428713 1.428754 1.428836 1.428962 1.429117 R2 1.444581 1.444759 1.444894 1.445040 1.445157 R3 1.396648 1.396700 1.396947 1.397174 1.397389 R4 1.368289 1.368272 1.368292 1.368290 1.368272 R5 1.087341 1.087346 1.087346 1.087346 1.087345 R6 1.420597 1.420689 1.420926 1.421246 1.421642 R7 1.086415 1.086423 1.086425 1.086426 1.086428 R8 1.373943 1.373878 1.373706 1.373436 1.373082 R9 1.086903 1.086892 1.086877 1.086854 1.086823 R10 1.431455 1.431404 1.431317 1.431275 1.431285 R11 1.079619 1.079701 1.079932 1.080231 1.080582 R12 1.429898 1.429571 1.428702 1.427632 1.426357 R13 1.431417 1.430986 1.429704 1.428186 1.426462 R14 1.479304 1.479434 1.479875 1.480518 1.481449 R15 1.446319 1.446027 1.445528 1.444970 1.444489 R16 1.434452 1.434375 1.434003 1.433610 1.433182 R17 1.396180 1.396289 1.396560 1.396881 1.397210 R18 1.429510 1.429449 1.429383 1.429308 1.429232 R19 1.088457 1.088457 1.088450 1.088439 1.088424 R20 1.367172 1.367280 1.367535 1.367809 1.368084 R21 1.087289 1.087293 1.087299 1.087306 1.087314 R22 1.420791 1.420864 1.421060 1.421302 1.421562 R23 1.086080 1.086099 1.086113 1.086134 1.086158 R24 1.372416 1.372396 1.372437 1.372432 1.372404 R25 1.086689 1.086679 1.086669 1.086656 1.086642 R26 1.081880 1.081946 1.082249 1.082606 1.083007 R27 1.223125 1.223129 1.222738 1.222225 1.221575 R28 1.103503 1.103917 1.104844 1.105893 1.106967 A1 120.173744 120.135689 120.065320 119.978378 119.882240 A2 120.291528 120.314736 120.375496 120.454200 120.549043 A3 119.534727 119.549446 119.558846 119.566980 119.568220 A4 120.841626 120.844518 120.847640 120.853386 120.860352 A5 118.217831 118.227679 118.234250 118.241422 118.247773 A6 120.940542 120.927798 120.918107 120.905192 120.891868 A7 119.389733 119.412806 119.453953 119.505636 119.564242 A8 120.602570 120.591244 120.573638 120.552241 120.528801 A9 120.007697 119.995950 119.972409 119.942123 119.906958 A10 121.549996 121.535180 121.506228 121.466068 121.417007 A11 119.278358 119.272809 119.274408 119.277454 119.282777 A12 119.171646 119.191982 119.219246 119.256214 119.299779 A13 121.125161 121.112374 121.085378 121.058679 121.033869 A14 120.381530 120.404241 120.418756 120.418421 120.392053 A15 118.493308 118.482746 118.493554 118.518367 118.567217 A16 116.919739 116.959386 117.041394 117.137777 117.242200 A17 119.232147 119.192311 119.145207 119.098445 119.057894 A18 123.848114 123.846960 123.809276 123.757521 123.692874 A19 120.216120 120.232714 120.273171 120.332950 120.411858 A20 121.417042 121.432813 121.434050 121.366574 121.226102 A21 118.366836 118.321164 118.244927 118.200424 118.192325 A22 119.211585 119.234706 119.284437 119.337537 119.379527 A23 124.674896 124.562757 124.349650 124.103113 123.858601 A24 116.113517 116.197871 116.353514 116.538965 116.735175 A25 119.449272 119.421356 119.370543 119.320543 119.276434 A26 120.414550 120.357692 120.260878 120.146159 120.022985 A27 120.136178 120.220262 120.367223 120.531884 120.699524 A28 122.356137 122.347374 122.325070 122.299973 122.272905 A29 118.867091 118.864581 118.867936 118.872877 118.879095 A30 118.776772 118.787280 118.805508 118.825591 118.846808 A31 121.093694 121.082157 121.063392 121.044431 121.028084 A32 118.049550 118.077815 118.105394 118.139763 118.172369 A33 120.856757 120.839413 120.829868 120.814144 120.797904 A34 119.167268 119.213635 119.281347 119.364475 119.452615 A35 120.803557 120.777252 120.741090 120.697559 120.651921 A36 120.029175 120.007607 119.974216 119.933536 119.890739 A37 121.385609 121.352221 121.305277 121.247076 121.185671 A38 119.401730 119.394288 119.397990 119.398752 119.402379 A39 119.212661 119.252599 119.294471 119.350862 119.407924 A40 121.825362 121.784272 121.708744 121.625424 121.542211 A41 120.603558 120.513284 120.394350 120.264370 120.142205 A42 117.571078 117.697055 117.884278 118.093099 118.296361 A43 127.474148 127.480198 127.412070 127.279888 127.077511 A44 114.974711 114.895347 114.722221 114.582076 114.492873 A45 117.551136 117.613454 117.847601 118.123198 118.422537 D1 0.001725 -0.051598 -0.045036 -0.030711 -0.022151 D2 179.989417 179.972452 179.975500 179.967796 179.948505 D3 -180.005502 -179.920492 -179.832740 -179.787889 -179.764380 D4 -0.017810 0.103557 0.187796 0.210618 0.206276 D5 -0.010559 -0.004297 -0.040703 -0.035037 0.002645 D6 179.979927 -179.599038 -179.330303 -179.159502 -179.068554 D7 -180.003386 179.865601 179.748738 179.724302 179.747414 D8 -0.012900 0.270861 0.459139 0.599838 0.676216 D9 179.997167 -179.446105 -179.293233 -179.356068 -179.527103 D10 0.000470 0.231740 0.257725 0.184075 0.070890 D11 -0.010015 0.684233 0.917991 0.885759 0.729863 D12 179.993288 -179.637922 -179.531052 -179.574098 -179.672144 D13 0.006231 0.052956 0.090412 0.093640 0.076856 D14 180.006707 -179.939287 -179.914245 -179.911443 -179.918423 D15 -179.981125 -179.971745 -179.930677 -179.904826 -179.893022 D16 0.019351 0.036012 0.064666 0.090090 0.111699 D17 -0.005078 0.002412 -0.049621 -0.092445 -0.116318 D18 179.995743 -179.935165 -179.923542 -179.903918 -179.874073 D19 179.994449 179.994702 179.955007 179.912607 179.878991 D20 -0.004730 0.057125 0.081086 0.101134 0.121236 D21 -0.004298 -0.059798 -0.038821 0.025367 0.098235 D22 -180.005387 -179.764556 -179.477366 -179.188569 -178.935163 D23 -180.005118 179.877828 179.835169 179.836878 179.855950 D24 -0.006207 0.173070 0.396624 0.622942 0.822552 D25 0.011835 0.058847 0.081603 0.037151 -0.040869 D26 180.021832 179.632869 179.334869 179.116972 178.983322 D27 180.012904 179.769141 179.530704 179.265682 179.009780 D28 0.022900 -0.656836 -1.216030 -1.654497 -1.966030 D29 0.037688 -1.461796 -2.086377 -2.189146 -1.985981 D30 -179.951876 177.188694 175.353350 174.108301 173.193466 D31 -179.972526 178.973131 178.675141 178.748017 179.006519 D32 0.037910 -2.376379 -3.885133 -4.954535 -5.814034 D33 -0.039746 1.710523 2.355758 2.314735 1.911121 D34 179.976827 -177.472419 -176.314588 -175.983785 -176.145736 D35 179.950133 -176.981442 -175.164500 -174.098170 -173.412160 D36 -0.033294 3.835616 6.165153 7.603310 8.530983 D37 -0.000027 6.000044 12.000016 18.000054 24.000025 D38 -179.973418 -172.754262 -166.405284 -160.560357 -155.008635 D39 -179.989778 -175.324451 -170.509943 -165.625955 -160.716603 D40 0.036830 5.921242 11.084758 15.813634 20.274738 D41 0.017050 -0.771532 -0.997885 -0.845419 -0.516709 D42 -179.982339 179.530124 179.424185 179.584657 179.854582 D43 -179.998129 178.478588 177.777035 177.579801 177.676572 D44 0.002481 -1.219756 -1.800894 -1.990123 -1.952138 D45 179.980861 -179.705251 -179.641278 -179.766795 -179.959113 D46 -0.032962 1.158824 1.678902 1.766628 1.663107 D47 -0.003029 1.089361 1.652949 1.891154 1.936785 D48 179.983148 -178.046564 -177.026871 -176.575423 -176.440994 D49 0.007907 -0.431468 -0.646201 -0.761842 -0.809870 D50 -179.995393 179.890447 179.802572 179.697806 179.592012 D51 -179.992701 179.267297 178.931270 178.806383 178.816262 D52 0.003999 -0.410787 -0.619957 -0.733968 -0.781855 D53 0.000823 0.532785 0.753124 0.783314 0.704588 D54 -179.997039 -179.750229 -179.665639 -179.681939 -179.758181 D55 180.001437 -179.163138 -178.820568 -178.781343 -178.918761 D56 0.003575 0.553848 0.760669 0.753404 0.618469 D57 -0.003651 0.352400 0.540214 0.627364 0.658395 D58 -180.001545 179.905939 179.874534 179.861213 179.866748 D59 179.994152 -179.356773 -179.029616 -178.894941 -178.866685 D60 -0.003742 0.196765 0.304704 0.338908 0.341668 D61 0.003145 -0.504201 -0.719521 -0.760641 -0.706915 D62 -179.995943 179.149736 178.729500 178.573084 178.558720 D63 -179.998945 179.938756 179.940961 179.999559 -179.921384 D64 0.001968 -0.407307 -0.610018 -0.666716 -0.655748 D65 0.000305 -0.252341 -0.429268 -0.555699 -0.646193 D66 -179.986273 178.906915 178.282417 177.942998 177.760566 D67 179.999394 -179.906758 -179.878848 -179.889738 -179.911789 D68 0.012816 -0.747502 -1.167163 -1.391041 -1.505029 6 7 8 9 10 Eigenvalues -- -0.845087 -0.844523 -0.843759 -0.842813 -0.841725 R1 1.429292 1.429465 1.429641 1.429778 1.429908 R2 1.445260 1.445329 1.445398 1.445460 1.445538 R3 1.397584 1.397755 1.397912 1.398048 1.398172 R4 1.368249 1.368229 1.368221 1.368247 1.368287 R5 1.087343 1.087343 1.087343 1.087344 1.087348 R6 1.422082 1.422546 1.423023 1.423461 1.423886 R7 1.086428 1.086430 1.086432 1.086435 1.086436 R8 1.372677 1.372240 1.371794 1.371366 1.370969 R9 1.086788 1.086748 1.086706 1.086664 1.086625 R10 1.431336 1.431435 1.431574 1.431737 1.431920 R11 1.080977 1.081405 1.081870 1.082357 1.082873 R12 1.424922 1.423355 1.421622 1.419806 1.417810 R13 1.424607 1.422688 1.420714 1.418765 1.416778 R14 1.482720 1.484269 1.486216 1.488440 1.491236 R15 1.444053 1.443711 1.443419 1.443269 1.443187 R16 1.432781 1.432402 1.432056 1.431788 1.431555 R17 1.397558 1.397894 1.398234 1.398515 1.398780 R18 1.429163 1.429111 1.429069 1.429054 1.429054 R19 1.088404 1.088379 1.088349 1.088315 1.088278 R20 1.368354 1.368606 1.368855 1.369062 1.369256 R21 1.087322 1.087330 1.087338 1.087347 1.087355 R22 1.421848 1.422144 1.422453 1.422763 1.423087 R23 1.086185 1.086211 1.086241 1.086270 1.086297 R24 1.372336 1.372235 1.372112 1.371946 1.371763 R25 1.086627 1.086610 1.086591 1.086571 1.086550 R26 1.083439 1.083884 1.084359 1.084813 1.085283 R27 1.220798 1.219967 1.218984 1.218011 1.216848 R28 1.108052 1.109057 1.110076 1.110914 1.111821 A1 119.777954 119.667877 119.551460 119.435220 119.318691 A2 120.658955 120.782620 120.916237 121.055755 121.193197 A3 119.562556 119.548935 119.531672 119.508326 119.487298 A4 120.869594 120.880441 120.894641 120.911148 120.931540 A5 118.252694 118.258675 118.263586 118.269907 118.272373 A6 120.877694 120.860854 120.841736 120.818897 120.796055 A7 119.628101 119.696889 119.768724 119.840923 119.911246 A8 120.504219 120.476747 120.448127 120.418373 120.389929 A9 119.867676 119.826346 119.783104 119.740616 119.698667 A10 121.360283 121.296207 121.226265 121.152151 121.075775 A11 119.290659 119.300330 119.311914 119.325585 119.341093 A12 119.348413 119.402597 119.460783 119.521106 119.581817 A13 121.011321 120.990746 120.972481 120.959019 120.950168 A14 120.349464 120.295216 120.237505 120.173921 120.115735 A15 118.630285 118.703537 118.778853 118.855840 118.923086 A16 117.352554 117.467439 117.585695 117.700444 117.811118 A17 119.025467 119.004707 118.990617 118.986511 118.981769 A18 123.615383 123.522560 123.420063 123.310908 123.206176 A19 120.498768 120.588665 120.679121 120.770331 120.867003 A20 121.033290 120.801961 120.574306 120.351343 120.197330 A21 118.212532 118.257995 118.295019 118.340823 118.339860 A22 119.412123 119.429716 119.439453 119.431151 119.416424 A23 123.619487 123.399952 123.190500 123.016018 122.857928 A24 116.937810 117.138010 117.338595 117.523743 117.701518 A25 119.237958 119.209147 119.184672 119.172972 119.164085 A26 119.892518 119.758175 119.619464 119.482690 119.347964 A27 120.868976 121.032531 121.195864 121.344208 121.487519 A28 122.242371 122.207527 122.167034 122.122550 122.072138 A29 118.888214 118.900717 118.916889 118.936875 118.960150 A30 118.868714 118.891480 118.916032 118.940565 118.967558 A31 121.014787 121.005411 120.998620 120.997625 120.998451 A32 118.204648 118.233462 118.261559 118.284040 118.302166 A33 120.779159 120.760025 120.739065 120.717874 120.699112 A34 119.545165 119.638025 119.732313 119.821516 119.907702 A35 120.604559 120.557486 120.509309 120.464160 120.420353 A36 119.845764 119.800467 119.754946 119.711500 119.669673 A37 121.119694 121.051923 120.981555 120.913410 120.847209 A38 119.405392 119.410458 119.416271 119.423501 119.432460 A39 119.470511 119.533026 119.597632 119.658694 119.716165 A40 121.460921 121.384875 121.311391 121.247418 121.187334 A41 120.022015 119.907369 119.795811 119.690338 119.593023 A42 118.497457 118.688676 118.875009 119.045872 119.204603 A43 126.834197 126.557430 126.289937 126.016955 125.810501 A44 114.438282 114.424562 114.410624 114.437587 114.423791 A45 118.726371 119.017497 119.293330 119.528578 119.736510 D1 -0.024265 -0.035893 -0.057639 -0.071108 -0.091484 D2 179.927006 179.902132 179.872138 179.849439 179.844571 D3 -179.757129 -179.760426 -179.767393 -179.765406 -179.761503 D4 0.194141 0.177599 0.162384 0.155140 0.174552 D5 0.068413 0.144465 0.235857 0.307727 0.373515 D6 -179.031354 -179.048296 -179.095448 -179.178339 -179.285579 D7 179.804225 179.872424 179.949668 -179.993191 -179.950765 D8 0.704459 0.679664 0.618364 0.520743 0.390141 D9 -179.744399 -179.972152 179.823350 179.645948 179.506432 D10 -0.052477 -0.165491 -0.254249 -0.316875 -0.348980 D11 0.522165 0.302990 0.113539 -0.048129 -0.163040 D12 -179.785913 -179.890349 -179.964060 179.989048 179.981549 D13 0.045975 0.010153 -0.036024 -0.084147 -0.125201 D14 -179.930320 -179.940855 -179.959262 -179.975361 -179.979625 D15 -179.904013 -179.926255 -179.963986 179.997336 179.940360 D16 0.119693 0.122737 0.112776 0.106122 0.085936 D17 -0.118914 -0.102321 -0.059470 -0.008723 0.048459 D18 -179.824971 -179.761852 -179.686703 -179.615300 -179.532675 D19 179.857533 179.849009 179.864284 179.883233 179.903895 D20 0.151476 0.189478 0.237051 0.276657 0.322762 D21 0.168171 0.219613 0.250137 0.260407 0.250659 D22 -178.729866 -178.586312 -178.519662 -178.507178 -178.529191 D23 179.874062 179.878801 179.876824 179.866225 179.830797 D24 0.976025 1.072876 1.107025 1.098640 1.050947 D25 -0.140443 -0.236627 -0.332964 -0.403774 -0.455233 D26 178.914315 178.916516 178.966257 179.058288 179.188350 D27 178.776139 178.587923 178.454438 178.379760 178.338916 D28 -2.169103 -2.258934 -2.246341 -2.158178 -2.017500 D29 -1.619407 -1.150833 -0.674499 -0.197842 0.223714 D30 172.471180 171.924967 171.483571 171.254490 171.227235 D31 179.340745 179.708316 -179.964410 -179.653350 -179.415910 D32 -6.568667 -7.215884 -7.806340 -8.201019 -8.412389 D33 1.327602 0.657539 0.016337 -0.579499 -1.045205 D34 -176.597217 -177.213395 -177.887780 -178.567674 -179.216083 D35 -172.926717 -172.591090 -172.316890 -172.200049 -172.212036 D36 9.148465 9.537976 9.778993 9.811777 9.617085 D37 30.000061 36.000033 42.000012 48.000010 53.999933 D38 -149.601667 -144.264621 -138.911942 -133.511773 -127.983600 D39 -155.777729 -150.766346 -145.658413 -140.343078 -134.772072 D40 24.620543 28.969001 33.429634 38.145139 43.244396 D41 -0.108923 0.318767 0.708405 1.042210 1.258635 D42 -179.841960 -179.543092 -179.288229 -179.087563 -178.977006 D43 177.952741 178.321489 178.733970 179.140001 179.523258 D44 -1.780295 -1.540370 -1.262664 -0.989772 -0.712382 D45 179.838256 179.647141 179.501816 179.397451 179.365371 D46 1.473324 1.257043 1.053444 0.883498 0.787490 D47 1.865957 1.730847 1.556551 1.373254 1.164923 D48 -176.498975 -176.659251 -176.891821 -177.140699 -177.412958 D49 -0.821236 -0.804018 -0.778698 -0.734733 -0.662098 D50 179.486784 179.389303 179.298900 179.228089 179.193303 D51 178.909120 179.056027 179.217881 179.397540 179.578767 D52 -0.782860 -0.750652 -0.704520 -0.639638 -0.565832 D53 0.563763 0.395286 0.211736 0.038925 -0.120286 D54 -179.864356 -179.983860 179.897629 179.793504 179.691601 D55 -179.164840 -179.463999 -179.784828 179.906250 179.638416 D56 0.407041 0.156856 -0.098936 -0.339170 -0.549697 D57 0.656229 0.635253 0.607308 0.577859 0.537767 D58 179.882366 179.904265 179.931715 179.964841 179.987710 D59 -178.904629 -178.976022 -179.070803 -179.170750 -179.269613 D60 0.321508 0.292990 0.253604 0.216232 0.180330 D61 -0.600094 -0.469319 -0.332085 -0.207156 -0.091972 D62 178.632431 178.747405 178.889407 179.027561 179.163371 D63 -179.832179 -179.743926 -179.661636 -179.598786 -179.546068 D64 -0.599654 -0.527202 -0.440143 -0.364070 -0.290725 D65 -0.711389 -0.757414 -0.786116 -0.797672 -0.781682 D66 177.677745 177.651791 177.676210 177.725660 177.801621 D67 -179.943422 -179.973190 179.993787 179.969394 179.965070 D68 -1.554288 -1.563985 -1.543887 -1.507274 -1.451626 11 12 13 14 15 Eigenvalues -- -0.840557 -0.839386 -0.838302 -0.837400 -0.836772 R1 1.429983 1.430003 1.430017 1.429952 1.429849 R2 1.445546 1.445642 1.445571 1.445507 1.445250 R3 1.398289 1.398399 1.398539 1.398646 1.398823 R4 1.368388 1.368501 1.368647 1.368819 1.369006 R5 1.087354 1.087362 1.087368 1.087379 1.087381 R6 1.424232 1.424515 1.424718 1.424841 1.424858 R7 1.086436 1.086440 1.086442 1.086442 1.086438 R8 1.370640 1.370374 1.370195 1.370102 1.370111 R9 1.086590 1.086555 1.086530 1.086505 1.086492 R10 1.432068 1.432172 1.432230 1.432217 1.432120 R11 1.083411 1.083963 1.084528 1.085103 1.085623 R12 1.415955 1.413879 1.412146 1.410572 1.409531 R13 1.414939 1.413139 1.411504 1.410218 1.409243 R14 1.493920 1.497309 1.500385 1.503084 1.505233 R15 1.443126 1.443379 1.443621 1.443945 1.444429 R16 1.431451 1.431390 1.431468 1.431584 1.431796 R17 1.398992 1.399075 1.399121 1.399114 1.398974 R18 1.429083 1.429151 1.429267 1.429386 1.429571 R19 1.088241 1.088205 1.088164 1.088135 1.088113 R20 1.369405 1.369485 1.369509 1.369483 1.369351 R21 1.087357 1.087372 1.087376 1.087381 1.087387 R22 1.423421 1.423746 1.424073 1.424365 1.424644 R23 1.086328 1.086351 1.086375 1.086399 1.086412 R24 1.371544 1.371278 1.371001 1.370727 1.370433 R25 1.086529 1.086510 1.086493 1.086479 1.086476 R26 1.085701 1.086068 1.086340 1.086480 1.086447 R27 1.215752 1.214641 1.213622 1.212792 1.212197 R28 1.112563 1.113128 1.113636 1.113967 1.114112 A1 119.205762 119.102984 119.012090 118.934432 118.886259 A2 121.327602 121.455098 121.567934 121.672872 121.753329 A3 119.465705 119.440992 119.419080 119.392015 119.360037 A4 120.953571 120.977668 120.999982 121.021875 121.035105 A5 118.277372 118.282094 118.284523 118.292552 118.296891 A6 120.769043 120.740220 120.715488 120.685572 120.668001 A7 119.978492 120.039143 120.091718 120.136510 120.165981 A8 120.360025 120.335342 120.313630 120.291355 120.283832 A9 119.661226 119.625184 119.594256 119.571673 119.549615 A10 120.996916 120.920272 120.847687 120.779277 120.725499 A11 119.360392 119.377531 119.396750 119.416574 119.430901 A12 119.641257 119.700786 119.754158 119.802746 119.842183 A13 120.945700 120.950657 120.957321 120.969416 120.982139 A14 120.067324 120.022311 119.983496 119.941794 119.894386 A15 118.976008 119.016878 119.049217 119.078886 119.113160 A16 117.917750 118.007490 118.089523 118.156995 118.203651 A17 118.988592 118.987427 118.994095 119.006083 119.028924 A18 123.093348 123.004975 122.916329 122.836858 122.767306 A19 120.946295 121.060897 121.156960 121.251673 121.327861 A20 120.048250 119.992705 119.892350 119.795326 119.606776 A21 118.384845 118.373582 118.464205 118.602715 118.861404 A22 119.401942 119.349370 119.302321 119.239274 119.165509 A23 122.714205 122.641103 122.585033 122.569809 122.610605 A24 117.865108 117.996680 118.105229 118.187794 118.223270 A25 119.163251 119.177755 119.196905 119.225741 119.264035 A26 119.219497 119.102259 119.001242 118.920592 118.872927 A27 121.616476 121.718993 121.800846 121.852907 121.862657 A28 122.019068 121.968504 121.918964 121.879811 121.852530 A29 118.983668 119.009773 119.034674 119.055563 119.067473 A30 118.996868 119.021145 119.045706 119.064096 119.079730 A31 121.001909 121.012385 121.024090 121.034143 121.044934 A32 118.320101 118.325501 118.324998 118.325668 118.313384 A33 120.677839 120.662054 120.650889 120.640175 120.641669 A34 119.989909 120.057349 120.114648 120.159569 120.180203 A35 120.377603 120.344450 120.315085 120.290989 120.282765 A36 119.630593 119.596722 119.569070 119.548415 119.536159 A37 120.783122 120.732428 120.689981 120.661753 120.658021 A38 119.437748 119.447033 119.453048 119.454837 119.453357 A39 119.775320 119.817108 119.854003 119.880935 119.886661 A40 121.133389 121.093444 121.060667 121.033190 121.018655 A41 119.501880 119.417127 119.341699 119.276301 119.221147 A42 119.350887 119.476580 119.585529 119.678772 119.749044 A43 125.602398 125.429719 125.252431 125.048918 124.845493 A44 114.450133 114.501718 114.595518 114.751353 114.944466 A45 119.907525 120.023623 120.110899 120.171228 120.198712 D1 -0.101054 -0.069995 -0.037395 0.014050 0.052136 D2 179.857210 179.882406 179.930086 180.000391 -179.927054 D3 -179.748046 -179.717876 -179.690986 -179.683795 -179.723621 D4 0.210218 0.234525 0.276495 0.302546 0.297189 D5 0.422071 0.404040 0.373638 0.318983 0.276053 D6 -179.381812 -179.479845 -179.545515 -179.591000 -179.601984 D7 -179.924271 -179.940876 -179.965203 -179.976159 -179.942726 D8 0.271846 0.175238 0.115644 0.113858 0.179237 D9 179.403304 179.398896 179.442607 179.584395 179.810491 D10 -0.365571 -0.321514 -0.259873 -0.148060 0.000394 D11 -0.242786 -0.247819 -0.209605 -0.112100 0.035769 D12 179.988339 -179.968229 -179.912085 -179.844555 -179.774327 D13 -0.167892 -0.207869 -0.236159 -0.262550 -0.278665 D14 -179.982631 180.002487 179.993675 179.985840 179.997696 D15 179.874885 179.840901 179.797150 179.751435 179.700032 D16 0.060146 0.051256 0.026985 -0.000175 -0.023607 D17 0.104948 0.142129 0.165003 0.170277 0.169646 D18 -179.457566 -179.424444 -179.402735 -179.397980 -179.396620 D19 179.920987 179.933273 179.936826 179.923676 179.895316 D20 0.358473 0.366700 0.369088 0.355419 0.329050 D21 0.234471 0.209340 0.187305 0.176892 0.171207 D22 -178.548465 -178.620014 -178.653365 -178.667697 -178.650099 D23 179.795770 179.774525 179.753510 179.743492 179.735699 D24 1.012834 0.945170 0.912840 0.898903 0.914392 D25 -0.491480 -0.476154 -0.450663 -0.415730 -0.388383 D26 179.303757 179.402732 179.465099 179.490573 179.484796 D27 178.304514 178.364777 178.400661 178.438668 178.441984 D28 -1.900248 -1.756337 -1.683576 -1.655029 -1.684838 D29 0.550189 0.676537 0.639204 0.370987 -0.112130 D30 171.373615 171.856798 172.514263 173.480418 174.638750 D31 -179.242964 -179.201220 -179.275833 -179.534556 -179.984308 D32 -8.419538 -8.020958 -7.400773 -6.425126 -5.233428 D33 -1.379959 -1.432933 -1.278039 -0.840291 -0.162405 D34 -179.770447 179.897846 179.732036 179.814611 -179.871505 D35 -172.352435 -172.752387 -173.266150 -174.029796 -174.951471 D36 9.257076 8.578392 7.743925 6.625107 5.339429 D37 59.999971 65.999969 71.999939 77.999974 83.999989 D38 -122.315262 -116.452191 -110.343866 -103.948803 -97.227951 D39 -128.943911 -122.584945 -115.907687 -108.708741 -101.119416 D40 48.740856 54.962895 61.748509 69.342482 77.652643 D41 1.391581 1.340768 1.165125 0.828105 0.372965 D42 -178.923659 -179.015581 -179.193351 -179.483010 -179.847221 D43 179.859781 -179.928344 -179.799725 -179.798065 -179.905139 D44 -0.455459 -0.284694 -0.158201 -0.109180 -0.125325 D45 179.369316 179.478699 179.643820 179.874595 -179.852387 D46 0.731683 0.789577 0.914778 1.124959 1.365675 D47 0.955420 0.792402 0.642404 0.522946 0.435906 D48 -177.682213 -177.896719 -178.086638 -178.226690 -178.346032 D49 -0.589035 -0.510082 -0.430592 -0.358876 -0.312039 D50 179.179810 179.210296 179.271856 179.373556 179.498035 D51 179.734046 179.855952 179.938313 179.961720 179.914985 D52 -0.497109 -0.423670 -0.359239 -0.305847 -0.274941 D53 -0.254504 -0.334103 -0.372475 -0.344034 -0.265940 D54 179.605014 179.577306 179.573489 179.613181 179.693263 D55 179.422238 179.300132 179.259320 179.336318 179.507896 D56 -0.718244 -0.788459 -0.794716 -0.706468 -0.532901 D57 0.491354 0.464803 0.432874 0.394000 0.355522 D58 -180.011312 -179.979500 -179.966902 -179.976247 -179.985907 D59 -179.364855 -179.444539 -179.511835 -179.562226 -179.602732 D60 0.132480 0.111158 0.088389 0.067528 0.055838 D61 0.007521 0.045482 0.056352 0.024915 -0.041669 D62 179.295880 179.370384 179.428744 179.451870 179.448485 D63 -179.493583 -179.513546 -179.546860 -179.607590 -179.702790 D64 -0.205224 -0.188644 -0.174468 -0.180635 -0.212635 D65 -0.746906 -0.685836 -0.602442 -0.489946 -0.360037 D66 177.892750 178.002518 178.123540 178.254715 178.415537 D67 179.967121 179.991747 -179.972329 -179.914468 -179.847990 D68 -1.393222 -1.319899 -1.246346 -1.169807 -1.072416 16 17 18 19 20 Eigenvalues -- -0.836491 -0.836599 -0.837083 -0.837878 -0.838890 R1 1.429807 1.429511 1.429635 1.429367 1.429362 R2 1.444988 1.444565 1.444350 1.444073 1.443981 R3 1.398831 1.399082 1.398756 1.398945 1.398746 R4 1.369121 1.369401 1.369201 1.369379 1.369248 R5 1.087385 1.087389 1.087389 1.087377 1.087373 R6 1.424873 1.424579 1.424697 1.424227 1.424020 R7 1.086432 1.086417 1.086404 1.086377 1.086358 R8 1.370139 1.370396 1.370364 1.370741 1.370873 R9 1.086477 1.086475 1.086476 1.086481 1.086500 R10 1.432044 1.431777 1.431984 1.431762 1.432022 R11 1.086072 1.086373 1.086431 1.086309 1.085968 R12 1.408885 1.409004 1.409396 1.410736 1.412175 R13 1.408920 1.408926 1.410061 1.411145 1.412936 R14 1.506301 1.506003 1.504605 1.502030 1.498945 R15 1.444801 1.445164 1.445305 1.445379 1.445305 R16 1.431932 1.432194 1.431993 1.432138 1.431992 R17 1.398964 1.398685 1.398881 1.398595 1.398646 R18 1.429678 1.429974 1.429785 1.430047 1.429957 R19 1.088100 1.088105 1.088132 1.088147 1.088186 R20 1.369240 1.368928 1.368978 1.368612 1.368550 R21 1.087387 1.087379 1.087374 1.087384 1.087365 R22 1.424758 1.425021 1.424705 1.424827 1.424515 R23 1.086427 1.086442 1.086429 1.086440 1.086440 R24 1.370251 1.370011 1.370145 1.370057 1.370305 R25 1.086477 1.086470 1.086511 1.086514 1.086541 R26 1.086222 1.085842 1.085318 1.084773 1.084142 R27 1.211942 1.212051 1.212485 1.213256 1.214152 R28 1.114140 1.114150 1.113802 1.113608 1.113164 A1 118.857166 118.863904 118.906149 118.976941 119.068831 A2 121.819985 121.850298 121.848732 121.790974 121.718899 A3 119.322762 119.285790 119.244933 119.231602 119.211301 A4 121.046233 121.049791 121.046070 121.042184 121.038445 A5 118.299762 118.323345 118.297388 118.317455 118.302483 A6 120.653980 120.626799 120.656369 120.640048 120.658630 A7 120.183873 120.181013 120.161939 120.117846 120.064963 A8 120.278212 120.263339 120.308847 120.299561 120.342266 A9 119.537243 119.554909 119.528342 119.581570 119.591649 A10 120.682719 120.658406 120.667975 120.692147 120.734495 A11 119.442245 119.466457 119.438978 119.463930 119.445915 A12 119.873618 119.873706 119.891598 119.842481 119.817930 A13 121.000820 121.019284 121.038582 121.066025 121.099894 A14 119.836714 119.746826 119.678129 119.550568 119.432089 A15 119.151966 119.223707 119.273125 119.373668 119.458355 A16 118.227896 118.226282 118.177794 118.103234 117.991000 A17 119.066491 119.107989 119.167377 119.189244 119.219182 A18 122.705405 122.665480 122.654715 122.707522 122.789601 A19 121.371833 121.369735 121.331194 121.263989 121.189558 A20 119.345848 119.063124 118.790345 118.595776 118.485876 A21 119.204273 119.557429 119.873842 120.104585 120.257242 A22 119.087207 119.032265 118.964981 118.951533 118.924684 A23 122.679542 122.756072 122.876802 122.946198 123.052524 A24 118.233193 118.210042 118.153655 118.093190 118.009232 A25 119.307101 119.343102 119.380186 119.397570 119.416062 A26 118.856454 118.869102 118.934542 119.000762 119.100063 A27 121.836347 121.787796 121.685102 121.601201 121.483168 A28 121.840277 121.843566 121.871722 121.905301 121.960833 A29 119.084698 119.063720 119.080058 119.040436 119.022289 A30 119.074987 119.092686 119.047939 119.053536 119.015746 A31 121.047221 121.044124 121.025017 121.002994 120.976489 A32 118.308922 118.284616 118.305139 118.278961 118.291510 A33 120.643820 120.671199 120.669734 120.717980 120.731937 A34 120.185581 120.175451 120.135756 120.102734 120.047334 A35 120.274458 120.286727 120.296676 120.316409 120.341224 A36 119.539258 119.537224 119.567051 119.580557 119.611228 A37 120.671099 120.701483 120.759400 120.816745 120.889605 A38 119.450475 119.429893 119.430956 119.402319 119.384877 A39 119.876878 119.867513 119.808791 119.780218 119.724902 A40 121.005108 120.998636 120.990304 120.982030 120.975922 A41 119.174623 119.141518 119.141658 119.107393 119.105079 A42 119.809561 119.849692 119.858636 119.901997 119.910394 A43 124.640732 124.485422 124.445521 124.507111 124.660912 A44 115.147226 115.310801 115.367010 115.338028 115.249186 A45 120.211620 120.198237 120.161297 120.103580 120.022988 D1 0.096822 0.148619 0.134307 0.116355 0.090708 D2 -179.846545 -179.759492 -179.715249 -179.681130 -179.669154 D3 -179.795279 -179.884368 179.976231 179.861439 179.729727 D4 0.261354 0.207521 0.126675 0.063955 -0.030135 D5 0.230836 0.185994 0.217494 0.244797 0.334529 D6 -179.607592 -179.637366 -179.663070 -179.753459 -179.830234 D7 -179.874319 -179.781880 -179.628614 -179.506912 -179.313666 D8 0.287252 0.394761 0.490822 0.494832 0.521570 D9 -179.892238 -179.561747 -179.235777 -178.988117 -178.775743 D10 0.179991 0.377154 0.569642 0.698852 0.833183 D11 0.216150 0.405131 0.605627 0.756336 0.862775 D12 -179.711621 -179.655968 -179.588955 -179.556695 -179.528299 D13 -0.290907 -0.309305 -0.305292 -0.292139 -0.312207 D14 -179.991219 -179.995108 -179.964068 -179.922727 -179.925185 D15 179.651128 179.596694 179.540721 179.500650 179.442006 D16 -0.049183 -0.089109 -0.118055 -0.129938 -0.170972 D17 0.149602 0.127031 0.115006 0.096284 0.094940 D18 -179.416675 -179.437359 -179.446672 -179.466251 -179.435626 D19 179.852135 179.815061 179.776447 179.729529 179.710830 D20 0.285857 0.250671 0.214769 0.166994 0.180265 D21 0.189516 0.218039 0.248776 0.278264 0.348231 D22 -178.621721 -178.612059 -178.582964 -178.579281 -178.514744 D23 179.753930 179.780662 179.808477 179.839150 179.877059 D24 0.942693 0.950564 0.976737 0.981605 1.014085 D25 -0.373973 -0.368459 -0.408614 -0.442098 -0.554785 D26 179.458197 179.448214 179.467515 179.556093 179.616269 D27 178.445274 178.467664 178.427785 178.417439 178.307896 D28 -1.722556 -1.715663 -1.696086 -1.584370 -1.521051 D29 -0.745327 -1.395850 -2.017557 -2.404918 -2.695218 D30 176.016135 177.465219 178.765509 179.765035 -179.718366 D31 179.423851 178.789027 178.107490 177.596910 177.131718 D32 -3.814688 -2.349905 -1.109444 -0.233137 0.108570 D33 0.692409 1.572339 2.407086 3.013101 3.428741 D34 -179.396837 -178.899601 -178.384891 -178.104901 -177.938709 D35 -176.073541 -177.283199 -178.384347 -179.189242 -179.600416 D36 3.837213 2.244862 0.823677 -0.307244 -0.967866 D37 90.000043 96.000136 102.000101 108.000083 114.000068 D38 -90.236782 -83.141672 -76.134535 -69.387405 -63.012821 D39 -93.167637 -85.117797 -77.228527 -69.855877 -63.051755 D40 86.595538 95.740395 104.636838 112.756635 119.935355 D41 -0.180580 -0.751422 -1.280357 -1.727079 -2.009207 D42 179.707942 179.252481 178.866507 178.517526 178.291900 D43 179.904683 179.698968 179.474030 179.336420 179.288995 D44 -0.206795 -0.297129 -0.379107 -0.418975 -0.409899 D45 -179.530826 -179.197294 -178.909671 -178.584983 -178.382080 D46 1.661905 1.963739 2.207426 2.481728 2.686072 D47 0.380652 0.334447 0.304434 0.306082 0.262268 D48 -178.426617 -178.504519 -178.578469 -178.627207 -178.669580 D49 -0.269557 -0.226440 -0.209346 -0.137850 -0.115339 D50 179.658221 179.834677 -180.014826 -179.824779 -179.724290 D51 179.845368 179.769539 179.639609 179.610968 179.576147 D52 -0.226854 -0.169344 -0.165870 -0.075961 -0.032803 D53 -0.129284 0.014728 0.146351 0.192884 0.241337 D54 179.801891 179.925508 -179.973580 -179.898954 -179.850820 D55 179.756293 -179.981269 -179.703258 -179.556905 -179.451102 D56 -0.312533 -0.070489 0.176810 0.351256 0.456742 D57 0.300793 0.240492 0.172582 0.158480 0.087216 D58 179.994309 179.957999 179.909933 179.958374 179.918411 D59 -179.628778 -179.668162 -179.704654 -179.747443 -179.818378 D60 0.064738 0.049345 0.032697 0.052451 0.012817 D61 -0.127722 -0.208352 -0.256212 -0.281762 -0.245561 D62 179.419129 179.407819 179.407082 179.409380 179.468251 D63 -179.823492 -179.927976 180.004518 179.916869 179.922008 D64 -0.276641 -0.311806 -0.332187 -0.391989 -0.364180 D65 -0.219425 -0.086209 0.010064 0.041273 0.063452 D66 178.580343 178.744611 178.885029 178.966156 178.986767 D67 -179.764351 -179.700707 -179.651965 -179.648710 -179.649396 D68 -0.964582 -0.869887 -0.777001 -0.723827 -0.726081 21 22 23 24 25 Eigenvalues -- -0.840016 -0.841167 -0.842269 -0.843263 -0.844110 R1 1.429350 1.429374 1.429314 1.429305 1.429269 R2 1.443979 1.443997 1.444062 1.444104 1.444243 R3 1.398523 1.398326 1.398142 1.397932 1.397742 R4 1.369066 1.368924 1.368783 1.368594 1.368450 R5 1.087367 1.087353 1.087350 1.087343 1.087334 R6 1.423772 1.423470 1.423105 1.422751 1.422377 R7 1.086334 1.086307 1.086267 1.086239 1.086226 R8 1.371050 1.371251 1.371475 1.371704 1.371948 R9 1.086516 1.086544 1.086567 1.086589 1.086598 R10 1.432215 1.432377 1.432511 1.432658 1.432794 R11 1.085536 1.085094 1.084641 1.084210 1.083806 R12 1.413855 1.415660 1.417614 1.419690 1.421641 R13 1.414829 1.416776 1.418654 1.420540 1.422305 R14 1.495651 1.492529 1.489687 1.487194 1.485043 R15 1.445210 1.445097 1.445070 1.445097 1.445073 R16 1.431848 1.431722 1.431651 1.431587 1.431487 R17 1.398577 1.398530 1.398374 1.398181 1.397979 R18 1.429858 1.429786 1.429668 1.429541 1.429437 R19 1.088226 1.088255 1.088294 1.088326 1.088354 R20 1.368462 1.368402 1.368316 1.368256 1.368250 R21 1.087357 1.087345 1.087344 1.087341 1.087340 R22 1.424199 1.423827 1.423491 1.423085 1.422668 R23 1.086438 1.086442 1.086434 1.086430 1.086434 R24 1.370569 1.370910 1.371240 1.371639 1.372044 R25 1.086566 1.086599 1.086633 1.086672 1.086713 R26 1.083540 1.082975 1.082416 1.081872 1.081442 R27 1.215155 1.216224 1.217298 1.218384 1.219361 R28 1.112645 1.111991 1.111230 1.110359 1.109441 A1 119.188767 119.314526 119.446872 119.589723 119.716685 A2 121.599323 121.468748 121.326750 121.174030 121.039511 A3 119.210742 119.215347 119.224849 119.234797 119.242297 A4 121.031808 121.028789 121.024290 121.019013 121.021681 A5 118.290811 118.272493 118.252796 118.232299 118.219413 A6 120.676782 120.698028 120.722038 120.747654 120.757708 A7 119.991946 119.909554 119.826772 119.736944 119.653547 A8 120.380428 120.424114 120.467237 120.517096 120.553428 A9 119.626325 119.664778 119.704083 119.743566 119.790162 A10 120.797455 120.863203 120.928939 120.999450 121.057409 A11 119.432481 119.422789 119.419899 119.410317 119.408561 A12 119.768273 119.711954 119.648823 119.587717 119.531175 A13 121.139864 121.190412 121.244521 121.303660 121.369268 A14 119.292591 119.147469 118.992854 118.837383 118.677287 A15 119.557666 119.651606 119.751162 119.846237 119.939215 A16 117.846727 117.688447 117.521078 117.340098 117.165908 A17 119.233521 119.242985 119.252151 119.269865 119.288232 A18 122.918719 123.065879 123.221531 123.381464 123.533887 A19 121.105281 121.021677 120.931850 120.830612 120.726914 A20 118.442191 118.438919 118.422924 118.411230 118.382153 A21 120.373436 120.473347 120.603170 120.743365 120.889521 A22 118.917511 118.917844 118.923439 118.934479 118.952873 A23 123.147702 123.242393 123.338354 123.441095 123.527123 A24 117.916942 117.818783 117.715422 117.601474 117.498377 A25 119.430597 119.443190 119.462825 119.486947 119.509730 A26 119.208542 119.317109 119.428101 119.540693 119.643076 A27 121.360045 121.238947 121.108518 120.972048 120.847071 A28 122.013940 122.068385 122.117153 122.163478 122.205440 A29 118.997815 118.972075 118.942899 118.912147 118.890057 A30 118.986802 118.957809 118.938120 118.922515 118.902512 A31 120.947119 120.924416 120.903099 120.889132 120.876858 A32 118.293106 118.289609 118.284780 118.273928 118.270987 A33 120.759740 120.785963 120.812119 120.836937 120.852149 A34 119.989873 119.926219 119.862478 119.791721 119.725258 A35 120.363971 120.389737 120.414587 120.443562 120.470198 A36 119.646019 119.683984 119.722910 119.764714 119.804545 A37 120.964450 121.039605 121.115201 121.191743 121.261048 A38 119.369563 119.353900 119.338435 119.324342 119.308093 A39 119.665468 119.605936 119.545877 119.483417 119.430340 A40 120.972065 120.973251 120.975374 120.985119 120.995301 A41 119.095930 119.064783 119.015100 118.943525 118.846160 A42 119.923338 119.952592 119.999469 120.060491 120.147244 A43 124.886147 125.167600 125.477285 125.846035 126.186729 A44 115.142056 115.011533 114.897480 114.772006 114.677379 A45 119.903375 119.762652 119.584460 119.359583 119.127510 D1 0.021304 -0.038148 -0.130599 -0.243349 -0.360329 D2 -179.699223 -179.737846 -179.792392 -179.876079 -179.965112 D3 179.624926 179.531361 179.416193 179.315156 179.189716 D4 -0.095601 -0.168336 -0.245599 -0.317573 -0.415068 D5 0.472028 0.620463 0.813101 1.042045 1.272751 D6 -179.886821 -179.957564 -179.992580 -179.986872 -179.941280 D7 -179.141175 -178.958846 -178.743296 -178.525075 -178.285416 D8 0.499976 0.463128 0.451023 0.446008 0.500554 D9 -178.664537 -178.589357 -178.561396 -178.584766 -178.582613 D10 0.893940 0.926788 0.941196 0.913593 0.898146 D11 0.939000 0.980570 0.986382 0.975279 0.969533 D12 -179.502523 -179.503285 -179.511025 -179.526363 -179.549709 D13 -0.328587 -0.366104 -0.401433 -0.452229 -0.501472 D14 -179.912090 -179.911079 -179.897410 -179.888001 -179.884683 D15 179.385281 179.326317 179.252014 179.171265 179.093283 D16 -0.198223 -0.218658 -0.243962 -0.264507 -0.289928 D17 0.125835 0.167148 0.224505 0.315969 0.410077 D18 -179.386111 -179.309911 -179.217194 -179.104629 -178.972295 D19 179.712492 179.715597 179.724356 179.756145 179.798047 D20 0.200546 0.238538 0.282657 0.335548 0.415675 D21 0.391713 0.446912 0.499526 0.536089 0.568309 D22 -178.459763 -178.369315 -178.265615 -178.164243 -178.058278 D23 179.902031 179.922472 179.939959 179.955671 179.949934 D24 1.050556 1.106245 1.174818 1.255338 1.323347 D25 -0.680680 -0.828113 -1.002439 -1.195062 -1.385237 D26 179.692359 179.773719 179.837838 179.879821 179.885036 D27 178.167794 177.982230 177.753468 177.492340 177.224260 D28 -1.459167 -1.415939 -1.406255 -1.432777 -1.505467 D29 -2.819343 -2.822361 -2.777542 -2.671397 -2.645770 D30 -179.596838 -179.880184 179.567240 178.717515 177.782652 D31 176.802674 176.566888 176.368346 176.234039 176.058437 D32 0.025179 -0.490935 -1.286871 -2.377048 -3.513140 D33 3.644524 3.687025 3.621990 3.439445 3.293816 D34 -177.925627 -178.017218 -178.155894 -178.347031 -178.442137 D35 -179.639865 -179.314811 -178.773886 -177.981939 -177.145409 D36 -1.210016 -1.019053 -0.551770 0.231585 1.118638 D37 120.000052 126.000069 132.000061 138.000027 143.999992 D38 -56.974723 -51.204149 -45.654612 -40.257482 -34.930430 D39 -56.801855 -51.074470 -45.663155 -40.612320 -35.570860 D40 126.223370 131.721312 136.682172 141.130171 145.498718 D41 -2.173656 -2.216901 -2.164627 -2.006230 -1.819310 D42 178.150517 178.095013 178.103632 178.194809 178.307323 D43 179.314092 179.394691 179.513157 179.675915 179.812108 D44 -0.361736 -0.293395 -0.218584 -0.123046 -0.061259 D45 -178.219493 -178.117287 -178.088151 -178.126965 -178.210170 D46 2.852310 2.997110 3.065578 3.071503 3.010778 D47 0.225127 0.196038 0.154057 0.108777 0.077380 D48 -178.703071 -178.689566 -178.692213 -178.692755 -178.701672 D49 -0.097518 -0.098286 -0.123887 -0.189689 -0.305327 D50 -179.656042 -179.614497 -179.626502 -179.687997 -179.786023 D51 179.571121 179.583631 179.603222 179.606321 179.566479 D52 0.012597 0.067419 0.100606 0.108013 0.085783 D53 0.230696 0.193499 0.153865 0.093161 0.058375 D54 -179.837147 -179.845390 -179.859063 -179.889399 -179.915118 D55 -179.438664 -179.488812 -179.573337 -179.702741 -179.813262 D56 0.493493 0.472299 0.413735 0.314699 0.213245 D57 0.048357 0.014052 -0.016025 -0.042714 -0.066752 D58 179.913428 179.924682 179.926625 179.938154 179.932735 D59 -179.882125 -179.946087 179.997230 179.939398 179.906055 D60 -0.017054 -0.035458 -0.060120 -0.079734 -0.094458 D61 -0.194303 -0.118491 -0.053383 0.026363 0.082567 D62 179.542691 179.608491 179.691589 179.768140 179.818841 D63 179.939653 179.970245 -179.996433 -179.954636 -179.916924 D64 -0.323353 -0.302773 -0.251461 -0.212859 -0.180649 D65 0.051256 0.008401 -0.019283 -0.061394 -0.088741 D66 178.970656 178.884188 178.815713 178.726842 178.674522 D67 -179.684968 -179.717901 -179.763733 -179.802767 -179.824698 D68 -0.765568 -0.842115 -0.928737 -1.014530 -1.061435 26 27 28 29 30 Eigenvalues -- -0.844782 -0.845266 -0.845561 -0.845683 -0.845671 R1 1.429219 1.429256 1.429297 1.429356 1.429426 R2 1.444400 1.444603 1.444895 1.445304 1.445832 R3 1.397497 1.397240 1.396975 1.396690 1.396393 R4 1.368306 1.368109 1.367888 1.367640 1.367367 R5 1.087328 1.087320 1.087312 1.087304 1.087297 R6 1.422014 1.421709 1.421424 1.421165 1.420923 R7 1.086193 1.086167 1.086145 1.086123 1.086105 R8 1.372138 1.372274 1.372381 1.372429 1.372427 R9 1.086617 1.086637 1.086649 1.086662 1.086674 R10 1.432989 1.433240 1.433526 1.433867 1.434236 R11 1.083405 1.083056 1.082724 1.082392 1.082062 R12 1.423636 1.425538 1.427356 1.429032 1.430550 R13 1.424010 1.425578 1.426988 1.428231 1.429268 R14 1.483362 1.481983 1.480916 1.480158 1.479626 R15 1.445118 1.445115 1.445064 1.444968 1.444803 R16 1.431414 1.431327 1.431286 1.431279 1.431364 R17 1.397748 1.397528 1.397293 1.397047 1.396784 R18 1.429308 1.429158 1.429018 1.428884 1.428782 R19 1.088387 1.088410 1.088430 1.088446 1.088455 R20 1.368239 1.368261 1.368282 1.368294 1.368281 R21 1.087341 1.087342 1.087342 1.087346 1.087345 R22 1.422247 1.421815 1.421421 1.421066 1.420782 R23 1.086428 1.086427 1.086426 1.086425 1.086423 R24 1.372454 1.372884 1.373262 1.373588 1.373811 R25 1.086761 1.086801 1.086837 1.086866 1.086887 R26 1.081030 1.080672 1.080346 1.080044 1.079769 R27 1.220280 1.221130 1.221880 1.222504 1.222994 R28 1.108488 1.107458 1.106386 1.105308 1.104254 A1 119.847674 119.974819 120.095931 120.212169 120.323444 A2 120.894409 120.744666 120.593507 120.436133 120.272459 A3 119.256317 119.278824 119.308854 119.350185 119.403134 A4 121.024825 121.030648 121.040772 121.055303 121.075021 A5 118.200855 118.176166 118.150378 118.119701 118.087452 A6 120.772874 120.791588 120.807171 120.823460 120.836583 A7 119.568371 119.482494 119.398905 119.317024 119.237331 A8 120.590724 120.636570 120.679011 120.721772 120.764120 A9 119.837503 119.877050 119.917959 119.957406 119.996137 A10 121.114480 121.172550 121.227482 121.281858 121.335608 A11 119.408645 119.403038 119.399330 119.396950 119.394358 A12 119.473685 119.421054 119.369934 119.318519 119.268497 A13 121.441220 121.514719 121.591481 121.671846 121.756393 A14 118.506688 118.338994 118.162236 117.973064 117.767520 A15 120.036314 120.129517 120.229561 120.340498 120.467192 A16 116.982354 116.798162 116.614920 116.432195 116.252649 A17 119.310463 119.322939 119.322470 119.301619 119.255204 A18 123.691689 123.861124 124.044544 124.251113 124.483875 A19 120.612878 120.499302 120.392525 120.302389 120.241119 A20 118.322813 118.269144 118.232943 118.230869 118.285176 A21 121.061210 121.213002 121.335307 121.415186 121.434139 A22 118.977326 119.016295 119.064860 119.120856 119.180269 A23 123.618541 123.688819 123.745394 123.791378 123.827652 A24 117.385163 117.279873 117.179247 117.081901 116.990112 A25 119.537190 119.553593 119.562586 119.561838 119.551139 A26 119.749378 119.847444 119.940018 120.028279 120.109555 A27 120.713428 120.598934 120.497246 120.409573 120.339013 A28 122.237793 122.266296 122.291414 122.314340 122.338814 A29 118.872458 118.852490 118.833113 118.814725 118.793857 A30 118.887757 118.879182 118.873496 118.869234 118.866280 A31 120.867385 120.861078 120.855343 120.850178 120.845449 A32 118.261723 118.252455 118.245364 118.237977 118.231210 A33 120.870885 120.886463 120.899292 120.911843 120.923335 A34 119.655800 119.590502 119.530663 119.475741 119.428312 A35 120.495861 120.520749 120.543514 120.564755 120.585400 A36 119.848338 119.888746 119.925821 119.959503 119.986288 A37 121.330099 121.390780 121.443609 121.488582 121.523748 A38 119.297967 119.288928 119.281349 119.276735 119.272919 A39 119.371515 119.319930 119.274761 119.234515 119.203258 A40 121.012094 121.030227 121.051023 121.075244 121.102765 A41 118.744293 118.647976 118.563139 118.504477 118.478193 A42 120.232965 120.312895 120.379545 120.416833 120.417978 A43 126.553243 126.877964 127.150148 127.356420 127.462972 A44 114.595536 114.562225 114.579007 114.657734 114.825052 A45 118.850494 118.558544 118.262552 117.969176 117.695831 D1 -0.498737 -0.627833 -0.734002 -0.775102 -0.661235 D2 179.935486 179.828527 179.733647 179.672206 179.689264 D3 179.037671 178.895741 178.787187 178.774460 178.979612 D4 -0.528105 -0.647899 -0.745164 -0.778232 -0.669889 D5 1.525139 1.745503 1.895185 1.886200 1.542587 D6 -179.853606 -179.728681 -179.588248 -179.465943 -179.456710 D7 -178.018882 -177.785060 -177.632151 -177.668244 -178.101373 D8 0.602372 0.740756 0.884416 0.979613 0.899330 D9 -178.602335 -178.633174 -178.695495 -178.826331 -179.117359 D10 0.878173 0.842144 0.786971 0.693500 0.505597 D11 0.936779 0.893681 0.829432 0.727093 0.526785 D12 -179.582713 -179.631002 -179.688103 -179.753076 -179.850258 D13 -0.548216 -0.586534 -0.601505 -0.572239 -0.454343 D14 -179.876146 -179.868484 -179.862044 -179.862993 -179.889381 D15 179.006394 178.945172 178.918423 178.968361 179.185525 D16 -0.321536 -0.336779 -0.342117 -0.322393 -0.249513 D17 0.518882 0.624382 0.709663 0.740228 0.630565 D18 -178.827860 -178.705008 -178.629978 -178.660869 -178.915047 D19 179.851938 179.911864 179.975920 -179.963501 -179.929975 D20 0.505196 0.582474 0.636279 0.635402 0.524414 D21 0.587721 0.586716 0.554865 0.475667 0.338314 D22 -177.967423 -177.925000 -177.960312 -178.138724 -178.581048 D23 179.934045 179.915987 179.894697 179.877225 179.884486 D24 1.378900 1.404271 1.379519 1.262834 0.965124 D25 -1.580281 -1.737508 -1.819695 -1.750973 -1.393331 D26 179.864670 179.810337 179.741231 179.675577 179.664365 D27 176.953073 176.747940 176.665230 176.831094 177.497284 D28 -1.601975 -1.704215 -1.773844 -1.742356 -1.445019 D29 -2.627148 -2.635270 -2.618555 -2.487007 -1.998159 D30 176.739202 175.816878 175.133908 174.938611 175.746907 D31 175.896133 175.780079 175.780836 176.048145 176.914559 D32 -4.737517 -5.767773 -6.466702 -6.526236 -5.340374 D33 3.095637 2.889058 2.643445 2.301827 1.689150 D34 -178.532084 -178.560527 -178.570001 -178.606010 -178.837154 D35 -176.253202 -175.516953 -175.038214 -175.040366 -175.983571 D36 2.119077 3.033462 3.748340 4.051796 3.490125 D37 149.999943 155.999893 161.999933 168.000013 173.999984 D38 -29.684012 -24.418889 -19.074695 -13.528211 -7.507975 D39 -30.636674 -25.559525 -20.269828 -14.604440 -8.283172 D40 149.679371 154.021693 158.655544 163.867336 170.208869 D41 -1.559518 -1.264226 -0.944362 -0.612523 -0.278057 D42 178.464733 178.674029 178.915439 179.185861 179.525975 D43 179.967002 -179.907162 -179.810135 -179.765142 -179.787410 D44 -0.008747 0.031093 0.049666 0.033242 0.016623 D45 -178.360948 -178.579345 -178.849810 -179.172893 -179.553300 D46 2.823448 2.502782 2.059466 1.499694 0.820446 D47 0.035393 -0.005608 -0.042094 -0.063639 -0.068975 D48 -178.780210 -178.923481 -179.132818 -179.391052 -179.695230 D49 -0.454590 -0.629965 -0.799352 -0.912334 -0.840257 D50 -179.935022 179.894852 179.718384 179.568087 179.537049 D51 179.520920 179.432254 179.341643 179.290065 179.356168 D52 0.040489 -0.042929 -0.140621 -0.229514 -0.266526 D53 0.033944 0.019477 0.020594 0.045098 0.052138 D54 -179.936791 -179.955941 -179.968687 -179.967365 -179.976603 D55 -179.941515 179.957076 179.879067 179.841754 179.854613 D56 0.087750 -0.018342 -0.110214 -0.170710 -0.174129 D57 -0.082675 -0.094022 -0.098110 -0.092910 -0.068712 D58 179.928519 179.923409 179.918122 179.912378 179.926903 D59 179.887294 179.880746 179.890885 179.919889 179.960806 D60 -0.101512 -0.101823 -0.092882 -0.074823 -0.043579 D61 0.110147 0.120946 0.107006 0.062782 0.015820 D62 179.873255 179.900565 179.912757 179.912483 179.915629 D63 -179.900974 -179.896372 -179.909125 -179.942473 -179.979822 D64 -0.137866 -0.116754 -0.103374 -0.092772 -0.080013 D65 -0.086265 -0.069916 -0.034978 0.017575 0.054895 D66 178.711803 178.830030 179.039305 179.332185 179.673936 D67 -179.849202 -179.849468 -179.840742 -179.832188 -179.844982 D68 -1.051134 -0.949522 -0.766458 -0.517578 -0.225941 31 32 33 34 35 Eigenvalues -- -0.845623 -0.845671 -0.845683 -0.845560 -0.845265 R1 1.429483 1.429415 1.429328 1.429278 1.429271 R2 1.446310 1.445827 1.445328 1.444910 1.444583 R3 1.396152 1.396395 1.396694 1.396978 1.397241 R4 1.367139 1.367380 1.367656 1.367901 1.368089 R5 1.087292 1.087296 1.087303 1.087312 1.087319 R6 1.420757 1.420923 1.421134 1.421410 1.421733 R7 1.086091 1.086104 1.086124 1.086144 1.086168 R8 1.372381 1.372433 1.372458 1.372390 1.372261 R9 1.086685 1.086674 1.086661 1.086650 1.086635 R10 1.434556 1.434214 1.433822 1.433505 1.433261 R11 1.081788 1.082057 1.082384 1.082719 1.083055 R12 1.431541 1.430527 1.429068 1.427364 1.425553 R13 1.429949 1.429269 1.428225 1.426982 1.425584 R14 1.479417 1.479646 1.480129 1.480951 1.481994 R15 1.444663 1.444818 1.444984 1.445085 1.445103 R16 1.431478 1.431344 1.431268 1.431276 1.431344 R17 1.396562 1.396789 1.397036 1.397285 1.397524 R18 1.428729 1.428775 1.428874 1.429007 1.429170 R19 1.088459 1.088456 1.088449 1.088432 1.088409 R20 1.368245 1.368287 1.368308 1.368283 1.368246 R21 1.087345 1.087347 1.087346 1.087345 1.087342 R22 1.420610 1.420771 1.421049 1.421412 1.421829 R23 1.086422 1.086424 1.086424 1.086427 1.086428 R24 1.373925 1.373831 1.373603 1.373271 1.372875 R25 1.086896 1.086888 1.086869 1.086837 1.086801 R26 1.079583 1.079776 1.080048 1.080347 1.080668 R27 1.223237 1.222989 1.222515 1.221871 1.221124 R28 1.103544 1.104278 1.105299 1.106390 1.107448 A1 120.407368 120.322595 120.213636 120.096446 119.976160 A2 120.141083 120.275041 120.434850 120.593213 120.742473 A3 119.451550 119.401383 119.349962 119.308609 119.279676 A4 121.093638 121.074649 121.055358 121.040153 121.029817 A5 118.059439 118.087371 118.121650 118.150403 118.174538 A6 120.846923 120.836982 120.821396 120.807746 120.794009 A7 119.178432 119.237964 119.315681 119.398902 119.482453 A8 120.796382 120.763205 120.721097 120.679020 120.639077 A9 120.025186 119.996401 119.959392 119.917948 119.874599 A10 121.377537 121.334505 121.282533 121.228074 121.173394 A11 119.393525 119.396250 119.398551 119.400740 119.400287 A12 119.228938 119.267713 119.316248 119.367971 119.422984 A13 121.823732 121.756285 121.673010 121.591078 121.513718 A14 117.593429 117.768528 117.970025 118.162025 118.339710 A15 120.582839 120.466186 120.342402 120.230086 120.129759 A16 116.119292 116.254255 116.430034 116.615049 116.798161 A17 119.206318 119.257855 119.299978 119.321125 119.322868 A18 124.674390 124.479575 124.254872 124.045760 123.861156 A19 120.220344 120.240668 120.302138 120.393743 120.498125 A20 118.371951 118.280517 118.223940 118.228332 118.265310 A21 121.407704 121.438832 121.422529 121.339101 121.217978 A22 119.222557 119.178644 119.121361 119.063976 119.016735 A23 123.859100 123.828569 123.789364 123.746998 123.690050 A24 116.918342 116.990871 117.083456 117.178648 117.278251 A25 119.540107 119.552235 119.561239 119.562159 119.553732 A26 120.169470 120.109259 120.027522 119.940084 119.848926 A27 120.290423 120.338214 120.410938 120.497616 120.597315 A28 122.359121 122.338374 122.315565 122.292356 122.265776 A29 118.778103 118.795464 118.813844 118.832842 118.852421 A30 118.862776 118.865092 118.868814 118.872763 118.879725 A31 120.843729 120.845428 120.849592 120.855730 120.860971 A32 118.223499 118.231048 118.239086 118.245855 118.251398 A33 120.932772 120.923515 120.911319 120.898415 120.887627 A34 119.393879 119.428122 119.476565 119.530368 119.589699 A35 120.600024 120.584603 120.564299 120.542643 120.522370 A36 120.006097 119.987274 119.959136 119.926988 119.887930 A37 121.545600 121.524466 121.489019 121.444041 121.391468 A38 119.273199 119.273989 119.277363 119.282182 119.287305 A39 119.181201 119.201482 119.233463 119.273497 119.320865 A40 121.128979 121.101778 121.073759 121.051041 121.030595 A41 118.483582 118.479122 118.504457 118.563373 118.647169 A42 120.387439 120.418039 120.418360 120.379164 120.313222 A43 127.490770 127.469078 127.358482 127.161552 126.885576 A44 115.000192 114.817156 114.657810 114.567400 114.556543 A45 117.509036 117.697185 117.967163 118.262538 118.556546 D1 -0.000329 0.671401 0.784766 0.737514 0.630935 D2 -180.000858 -179.688985 -179.671230 -179.732779 -179.830751 D3 -180.001162 -178.965998 -178.759135 -178.780373 -178.892548 D4 -0.001690 0.673616 0.784869 0.749334 0.645766 D5 0.006791 -1.552901 -1.894004 -1.891248 -1.738504 D6 180.001303 179.449026 179.459981 179.592181 179.737342 D7 180.007617 178.087656 177.654834 177.632828 177.791955 D8 0.002130 -0.910417 -0.991180 -0.883743 -0.732199 D9 -179.991087 179.109456 178.811997 178.680199 178.622852 D10 0.005921 -0.509834 -0.697274 -0.794165 -0.846530 D11 0.008089 -0.531275 -0.735821 -0.841455 -0.903915 D12 -179.994903 179.849434 179.754908 179.684180 179.626703 D13 -0.005384 0.451454 0.567259 0.596434 0.578461 D14 179.999453 179.884361 179.855105 179.856587 179.861848 D15 179.995160 -179.178254 -178.964436 -178.920777 -178.947761 D16 -0.000004 0.254653 0.323410 0.339377 0.335626 D17 0.004413 -0.634488 -0.741499 -0.710803 -0.621739 D18 -179.991634 178.911872 178.660091 178.632686 178.710066 D19 179.999614 179.928173 179.965135 -179.976677 -179.910682 D20 0.003567 -0.525466 -0.633276 -0.633188 -0.578877 D21 0.002480 -0.334930 -0.472870 -0.545854 -0.578723 D22 -179.989119 178.578046 178.142903 177.965386 177.931068 D23 179.998533 -179.881863 -179.874943 -179.889555 -179.910378 D24 0.006935 -0.968886 -1.259169 -1.378315 -1.400587 D25 -0.007868 1.397070 1.752711 1.809542 1.724992 D26 179.997956 -179.663328 -179.675870 -179.751422 -179.824601 D27 179.983483 -177.487012 -176.830703 -176.671354 -176.758504 D28 -0.010693 1.452590 1.740716 1.767682 1.691904 D29 -0.016707 2.015624 2.512402 2.632306 2.636381 D30 179.972202 -175.717725 -174.917460 -175.131714 -175.814424 D31 179.977302 -176.894304 -176.020661 -175.767068 -175.777180 D32 -0.033789 5.372347 6.549476 6.468912 5.772015 D33 0.021156 -1.697704 -2.321112 -2.660421 -2.898287 D34 -179.978879 178.821640 178.583243 178.546015 178.548997 D35 -179.967410 175.962704 175.025083 175.032968 175.506200 D36 0.032555 -3.517952 -4.070562 -3.760596 -3.046516 D37 -179.999964 -173.999967 -167.999993 -161.999973 -155.999995 D38 -0.014834 7.528222 13.522508 19.088585 24.429893 D39 -0.011193 8.295179 14.600376 20.258178 25.560875 D40 179.973937 -170.176632 -163.877123 -158.653264 -154.009236 D41 -0.011121 0.271270 0.611771 0.950235 1.272039 D42 179.989479 -179.532779 -179.189671 -178.913794 -178.669470 D43 179.988912 179.787113 179.767610 179.822587 179.917169 D44 -0.010488 -0.016936 -0.033832 -0.041442 -0.024341 D45 -179.990250 179.568754 179.184079 178.854948 178.577162 D46 0.010050 -0.804447 -1.486329 -2.063662 -2.511737 D47 0.009715 0.077621 0.071415 0.040349 0.001134 D48 -179.989984 179.704420 179.401007 179.121738 178.912234 D49 -0.003574 0.853735 0.927297 0.808101 0.631979 D50 -180.000579 -179.527229 -179.563691 -179.717737 -179.898779 D51 -180.004174 -179.342674 -179.272036 -179.328643 -179.426959 D52 -0.001180 0.276362 0.236976 0.145520 0.042284 D53 0.003870 -0.059709 -0.051547 -0.028423 -0.023189 D54 -179.996553 179.974961 179.966213 179.964700 179.954739 D55 -179.995526 -179.862203 -179.851283 -179.891162 -179.964077 D56 0.004051 0.172468 0.166477 0.101960 0.013850 D57 0.003934 0.075845 0.099240 0.098797 0.092189 D58 -179.998075 -179.917981 -179.907247 -179.912781 -179.922080 D59 -179.995632 -179.959762 -179.918997 -179.894142 -179.885154 D60 0.002359 0.046411 0.074516 0.094280 0.100576 D61 -0.004860 -0.014483 -0.061810 -0.100975 -0.116690 D62 179.990865 -179.922141 -179.917299 -179.907423 -179.896363 D63 179.997137 179.979381 179.944637 179.910531 179.897488 D64 -0.007138 0.071723 0.089148 0.104083 0.117814 D65 -0.002251 -0.064329 -0.025781 0.029572 0.068954 D66 179.997442 -179.683928 -179.342600 -179.035214 -178.824095 D67 180.002019 179.843395 179.829769 179.836036 179.848555 D68 0.001713 0.223795 0.512950 0.771250 0.955507 36 37 38 39 40 Eigenvalues -- -0.844782 -0.844111 -0.843264 -0.842269 -0.841167 R1 1.429264 1.429227 1.429300 1.429270 1.429336 R2 1.444368 1.444249 1.444081 1.444062 1.444021 R3 1.397481 1.397728 1.397934 1.398165 1.398321 R4 1.368274 1.368483 1.368609 1.368828 1.368925 R5 1.087326 1.087335 1.087342 1.087347 1.087357 R6 1.422057 1.422355 1.422778 1.423027 1.423448 R7 1.086192 1.086219 1.086244 1.086278 1.086303 R8 1.372105 1.371955 1.371690 1.371547 1.371285 R9 1.086621 1.086602 1.086585 1.086562 1.086539 R10 1.433041 1.432780 1.432682 1.432413 1.432314 R11 1.083413 1.083792 1.084209 1.084641 1.085111 R12 1.423632 1.421665 1.419621 1.417653 1.415650 R13 1.424040 1.422310 1.420560 1.418611 1.416753 R14 1.483365 1.485073 1.487201 1.489673 1.492596 R15 1.445108 1.445119 1.445049 1.445106 1.445111 R16 1.431422 1.431475 1.431604 1.431670 1.431719 R17 1.397760 1.397968 1.398207 1.398353 1.398541 R18 1.429315 1.429426 1.429595 1.429646 1.429780 R19 1.088385 1.088360 1.088324 1.088294 1.088255 R20 1.368222 1.368250 1.368241 1.368346 1.368401 R21 1.087344 1.087339 1.087341 1.087346 1.087343 R22 1.422257 1.422655 1.423111 1.423455 1.423839 R23 1.086430 1.086431 1.086432 1.086435 1.086435 R24 1.372462 1.372054 1.371609 1.371242 1.370909 R25 1.086759 1.086716 1.086675 1.086634 1.086604 R26 1.081019 1.081438 1.081883 1.082407 1.082946 R27 1.220264 1.219351 1.218347 1.217307 1.216207 R28 1.108482 1.109471 1.110408 1.111230 1.112012 A1 119.849829 119.716531 119.583038 119.444240 119.316222 A2 120.891953 121.039672 121.187736 121.329705 121.472402 A3 119.256589 119.242213 119.227687 119.224579 119.210036 A4 121.023910 121.020983 121.021026 121.024170 121.028756 A5 118.196643 118.221541 118.233832 118.260441 118.268017 A6 120.777990 120.756214 120.744097 120.714498 120.702493 A7 119.567312 119.654972 119.741126 119.827969 119.907854 A8 120.596113 120.549679 120.511468 120.458910 120.428604 A9 119.833197 119.792521 119.745093 119.711291 119.661961 A10 121.116878 121.055795 120.993027 120.927378 120.864844 A11 119.404083 119.411293 119.412812 119.426100 119.425406 A12 119.475834 119.529971 119.591538 119.644149 119.707752 A13 121.439912 121.369583 121.304241 121.243131 121.189731 A14 118.510175 118.673060 118.841389 118.993359 119.145890 A15 120.034190 119.943014 119.841484 119.751978 119.653937 A16 116.981399 117.166651 117.346515 117.525477 117.687590 A17 119.312792 119.289008 119.278174 119.249406 119.246322 A18 123.690388 123.532201 123.366819 123.219799 123.063446 A19 120.610580 120.727403 120.829501 120.934182 121.024583 A20 118.310786 118.365630 118.393732 118.429065 118.400256 A21 121.075696 120.905746 120.760925 120.595626 120.508036 A22 118.976510 118.949627 118.928205 118.924225 118.911537 A23 123.623810 123.534812 123.448309 123.335631 123.251117 A24 117.380894 117.493923 117.600631 117.717089 117.816642 A25 119.538108 119.512385 119.493030 119.460348 119.448023 A26 119.752822 119.646152 119.541901 119.423063 119.319988 A27 120.709062 120.841347 120.964745 121.116024 121.231223 A28 122.236869 122.205121 122.161938 122.119604 122.068677 A29 118.873527 118.892098 118.919429 118.939270 118.972129 A30 118.887566 118.900800 118.916673 118.939205 118.957426 A31 120.868124 120.876382 120.888578 120.905976 120.922963 A32 118.258907 118.271073 118.273459 118.287350 118.285723 A33 120.872963 120.852540 120.837962 120.806673 120.791302 A34 119.652789 119.723717 119.789876 119.864491 119.925479 A35 120.497784 120.468498 120.447513 120.408282 120.395860 A36 119.849427 119.807785 119.762606 119.727201 119.678616 A37 121.331791 121.263149 121.193206 121.112224 121.041097 A38 119.296746 119.310921 119.319986 119.343563 119.353488 A39 119.371050 119.425471 119.486305 119.543727 119.604834 A40 121.013503 120.996606 120.985683 120.976899 120.973168 A41 118.746262 118.849311 118.938982 119.013636 119.071064 A42 120.229576 120.142793 120.064361 119.999074 119.946497 A43 126.562266 126.202021 125.842244 125.481257 125.179590 A44 114.589214 114.667436 114.765534 114.888986 115.000588 A45 118.847862 119.122391 119.369914 119.588754 119.761769 D1 0.500365 0.365223 0.243637 0.141101 0.039886 D2 -179.935358 179.959403 179.874444 179.800057 179.730110 D3 -179.031886 -179.173358 -179.301402 -179.413404 -179.535648 D4 0.532391 0.420821 0.329405 0.245551 0.154577 D5 -1.516347 -1.274575 -1.038316 -0.825028 -0.616348 D6 179.859149 179.947938 179.985885 179.986653 179.956764 D7 178.023573 178.272336 178.515696 178.738933 178.968884 D8 -0.600932 -0.505150 -0.460103 -0.449385 -0.458003 D9 178.591612 178.575590 178.560337 178.559734 178.587061 D10 -0.882859 -0.906539 -0.924593 -0.930385 -0.924078 D11 -0.943377 -0.965146 -0.986290 -0.995730 -0.988913 D12 179.582152 179.552725 179.528781 179.514151 179.499948 D13 0.539419 0.494809 0.446325 0.398056 0.356004 D14 179.869672 179.881857 179.891537 179.904537 179.897132 D15 -179.013611 -179.089088 -179.175218 -179.252536 -179.326686 D16 0.316641 0.297960 0.269994 0.253945 0.214442 D17 -0.513586 -0.404530 -0.308413 -0.226663 -0.154388 D18 178.831711 178.968655 179.100025 179.210970 179.329937 D19 -179.849012 -179.796269 -179.757915 -179.736861 -179.699054 D20 -0.503715 -0.423084 -0.349476 -0.299228 -0.214728 D21 -0.582061 -0.570880 -0.539458 -0.499176 -0.453717 D22 177.975547 178.050314 178.152387 178.262207 178.366556 D23 -179.926894 -179.943332 -179.946851 -179.935595 -179.936598 D24 -1.369287 -1.322138 -1.255006 -1.174212 -1.116326 D25 1.567842 1.385998 1.192950 1.009144 0.826546 D26 -179.873649 -179.893117 -179.876740 -179.837397 -179.770133 D27 -176.968092 -177.217929 -177.485994 -177.742972 -177.987817 D28 1.590417 1.502956 1.444316 1.410487 1.415504 D29 2.634914 2.644880 2.707506 2.778372 2.823674 D30 -176.748193 -177.753589 -178.729529 -179.540595 179.858809 D31 -175.891858 -176.050307 -176.203194 -176.361208 -176.570779 D32 4.725035 3.551224 2.359771 1.319826 0.464355 D33 -3.107453 -3.287086 -3.472027 -3.617992 -3.691224 D34 178.512438 178.449425 178.310688 178.170344 178.001800 D35 176.258438 177.121562 177.999117 178.751182 179.335946 D36 -2.121671 -1.141926 -0.218168 0.539518 1.028970 D37 -150.000017 -144.000060 -138.000116 -132.000058 -126.000078 D38 29.699410 34.944982 40.260220 45.648152 51.207949 D39 30.619874 35.600731 40.563874 45.689122 51.050941 D40 -149.680699 -145.454227 -141.175790 -136.662667 -131.741032 D41 1.566389 1.812365 2.013875 2.153149 2.218054 D42 -178.465399 -178.310668 -178.191256 -178.117101 -178.096480 D43 -179.952637 -179.819366 -179.664576 -179.534576 -179.382737 D44 0.015575 0.057601 0.130293 0.195174 0.302729 D45 178.363676 178.217872 178.131675 178.092885 178.134047 D46 -2.821380 -3.002818 -3.072713 -3.079818 -2.974225 D47 -0.040429 -0.069142 -0.107688 -0.138976 -0.190312 D48 178.774515 178.710168 178.687923 178.688321 178.701416 D49 0.456980 0.306725 0.203848 0.138250 0.103453 D50 179.931380 179.788811 179.688791 179.628369 179.614661 D51 -179.510921 -179.568736 -179.588028 -179.586799 -179.575827 D52 -0.036521 -0.086650 -0.103085 -0.096680 -0.064618 D53 -0.036877 -0.058094 -0.101400 -0.139648 -0.209144 D54 179.937040 179.916154 179.890558 179.870811 179.830318 D55 179.930956 179.817202 179.690376 179.585501 179.470539 D56 -0.095127 -0.208550 -0.317666 -0.404040 -0.489998 D57 0.079709 0.065584 0.043470 0.020082 -0.007300 D58 -179.926896 -179.929494 -179.930855 -179.920115 -179.930243 D59 -179.893525 -179.907997 -179.948281 -179.990641 179.952247 D60 0.099871 0.096925 0.077394 0.069162 0.029304 D61 -0.105245 -0.076774 -0.018502 0.040449 0.127242 D62 -179.869820 -179.828825 -179.759333 -179.704744 -179.594280 D63 179.901317 179.918336 179.956001 179.981057 -179.949259 D64 0.136742 0.166286 0.215169 0.235864 0.329218 D65 0.085525 0.079300 0.052674 0.022214 -0.023378 D66 -178.711939 -178.684318 -178.729476 -178.793612 -178.905480 D67 179.849928 179.831072 179.793080 179.766903 179.697453 D68 1.052464 1.067454 1.010931 0.951078 0.815352 41 42 43 44 45 Eigenvalues -- -0.840015 -0.838889 -0.837878 -0.837084 -0.836600 R1 1.429428 1.429405 1.429493 1.429570 1.429603 R2 1.443905 1.444040 1.444137 1.444287 1.444751 R3 1.398535 1.398660 1.398803 1.398908 1.398869 R4 1.369058 1.369216 1.369264 1.369306 1.369281 R5 1.087356 1.087371 1.087377 1.087382 1.087391 R6 1.423774 1.424039 1.424359 1.424563 1.424688 R7 1.086333 1.086356 1.086377 1.086400 1.086417 R8 1.371055 1.370873 1.370637 1.370458 1.370305 R9 1.086519 1.086501 1.086488 1.086476 1.086481 R10 1.432206 1.432000 1.431930 1.431880 1.431898 R11 1.085547 1.085966 1.086273 1.086426 1.086347 R12 1.413862 1.412138 1.410666 1.409598 1.408910 R13 1.414825 1.412986 1.411342 1.409959 1.409180 R14 1.495643 1.498942 1.501966 1.504491 1.506144 R15 1.445137 1.445291 1.445292 1.445318 1.445064 R16 1.431923 1.431933 1.432037 1.432111 1.432042 R17 1.398628 1.398699 1.398747 1.398782 1.398822 R18 1.429860 1.429877 1.429941 1.429879 1.429902 R19 1.088212 1.088187 1.088150 1.088118 1.088120 R20 1.368475 1.368607 1.368710 1.368892 1.368981 R21 1.087360 1.087365 1.087370 1.087381 1.087379 R22 1.424206 1.424436 1.424689 1.424805 1.424927 R23 1.086435 1.086441 1.086442 1.086436 1.086436 R24 1.370539 1.370360 1.370165 1.370077 1.370089 R25 1.086573 1.086540 1.086519 1.086501 1.086479 R26 1.083551 1.084146 1.084754 1.085330 1.085839 R27 1.215167 1.214128 1.213251 1.212510 1.212058 R28 1.112637 1.113214 1.113586 1.113892 1.114097 A1 119.188799 119.073876 118.981439 118.907238 118.865524 A2 121.592380 121.708548 121.787827 121.838431 121.852248 A3 119.217605 119.216676 119.230186 119.254137 119.282216 A4 121.035132 121.039616 121.043696 121.048474 121.050154 A5 118.282499 118.298868 118.299600 118.306674 118.310689 A6 120.681786 120.661078 120.656397 120.644670 120.639064 A7 119.986047 120.057882 120.114226 120.157379 120.181264 A8 120.381858 120.342962 120.322934 120.292850 120.276795 A9 119.630820 119.598072 119.561859 119.548931 119.541200 A10 120.798893 120.741531 120.697780 120.666800 120.664272 A11 119.436835 119.448106 119.448150 119.455255 119.455294 A12 119.762443 119.808730 119.852589 119.876447 119.878950 A13 121.143367 121.101949 121.068932 121.042334 121.020171 A14 119.297893 119.426758 119.547929 119.663332 119.751309 A15 119.549038 119.461833 119.373478 119.284243 119.218190 A16 117.844372 117.982858 118.092271 118.176378 118.217350 A17 119.231756 119.215892 119.190599 119.157545 119.111077 A18 122.922814 122.801051 122.717130 122.665970 122.671328 A19 121.099894 121.187675 121.264239 121.326602 121.366589 A20 118.450012 118.465344 118.596058 118.777024 119.054036 A21 120.370036 120.279869 120.103796 119.892074 119.570857 A22 118.927828 118.929758 118.947986 118.979441 119.026784 A23 123.136907 123.051388 122.952617 122.861973 122.765721 A24 117.917399 118.005327 118.090385 118.153900 118.205918 A25 119.424638 119.411372 119.395561 119.374028 119.345550 A26 119.205314 119.103798 119.009316 118.929442 118.882261 A27 121.369237 121.484119 121.594645 121.696360 121.772181 A28 122.010163 121.960840 121.910518 121.869320 121.848809 A29 118.998415 119.025828 119.052379 119.069696 119.080035 A30 118.989944 119.012190 119.036391 119.060691 119.071119 A31 120.951380 120.976482 121.000048 121.028145 121.036962 A32 118.291776 118.293899 118.290796 118.297196 118.288852 A33 120.756806 120.729558 120.709080 120.674581 120.674127 A34 119.989439 120.045757 120.098375 120.138956 120.169510 A35 120.357041 120.333041 120.319660 120.290666 120.291814 A36 119.653396 119.620972 119.581647 119.569925 119.538068 A37 120.960279 120.888118 120.819746 120.755483 120.708340 A38 119.373314 119.393700 119.405043 119.428355 119.427599 A39 119.665868 119.717614 119.774515 119.815303 119.862967 A40 120.975209 120.979186 120.980677 120.992731 120.995802 A41 119.089017 119.117781 119.122328 119.125652 119.154759 A42 119.927068 119.894563 119.888412 119.872448 119.839789 A43 124.863410 124.667463 124.500419 124.444637 124.490582 A44 115.156480 115.249808 115.349302 115.367727 115.311158 A45 119.911096 120.015997 120.099216 120.161297 120.192661 D1 -0.022459 -0.082974 -0.122302 -0.132581 -0.113430 D2 179.701578 179.678016 179.677342 179.713120 179.776295 D3 -179.618043 -179.735089 -179.850912 -179.971256 179.924882 D4 0.105993 0.025901 -0.051268 -0.125554 -0.185393 D5 -0.468083 -0.333688 -0.241898 -0.206556 -0.211384 D6 179.895003 179.824038 179.755609 179.677083 179.613351 D7 179.137221 179.327215 179.493760 179.636357 179.751305 D8 -0.499692 -0.515059 -0.508734 -0.480004 -0.423959 D9 178.659570 178.787774 178.975289 179.241607 179.548781 D10 -0.893463 -0.819572 -0.714875 -0.559716 -0.380135 D11 -0.935901 -0.863857 -0.752664 -0.596523 -0.412752 D12 179.511066 179.528798 179.557171 179.602153 179.658333 D13 0.327209 0.303573 0.293276 0.289882 0.286077 D14 179.915051 179.923492 179.931292 179.954986 179.971712 D15 -179.390215 -179.451780 -179.501654 -179.552219 -179.601085 D16 0.197628 0.168139 0.136363 0.112885 0.084550 D17 -0.124823 -0.094232 -0.089267 -0.098595 -0.125645 D18 179.382117 179.439953 179.467314 179.455599 179.430632 D19 -179.715773 -179.716990 -179.730043 -179.766192 -179.813593 D20 -0.208834 -0.182805 -0.173462 -0.211998 -0.257317 D21 -0.389771 -0.340212 -0.288414 -0.252109 -0.210259 D22 178.471858 178.534820 178.573739 178.583978 178.611342 D23 -179.895116 -179.872727 -179.843210 -179.804433 -179.764662 D24 -1.033488 -0.997694 -0.981056 -0.968346 -0.943061 D25 0.676316 0.546135 0.447165 0.398495 0.372992 D26 -179.701152 -179.617639 -179.550248 -179.480797 -179.445102 D27 -178.182494 -178.328509 -178.416944 -178.441937 -178.454793 D28 1.440038 1.507717 1.585644 1.678772 1.727112 D29 2.814413 2.682348 2.417756 1.993576 1.459137 D30 179.572214 179.710831 -179.760016 -178.761686 -177.474377 D31 -176.803116 -177.151945 -177.584859 -178.128268 -178.724326 D32 -0.045314 -0.123462 0.237370 1.116470 2.342160 D33 -3.638983 -3.415639 -3.014751 -2.390397 -1.631962 D34 177.932104 177.950208 178.099135 178.412313 178.833327 D35 179.665119 179.609376 179.195504 178.373172 177.296136 D36 1.236205 0.975223 0.309390 -0.824119 -2.238575 D37 -120.000089 -114.000089 -108.000082 -102.000058 -96.000000 D38 56.962006 63.016617 69.392866 76.128593 83.137283 D39 56.782203 63.056281 69.848176 77.255787 85.046998 D40 -126.255703 -119.927014 -112.758876 -104.615563 -95.815719 D41 2.171543 2.001777 1.718448 1.283599 0.773360 D42 -178.151394 -178.300472 -178.529063 -178.864097 -179.259411 D43 -179.317280 -179.294873 -179.341031 -179.481140 -179.670618 D44 0.359783 0.402878 0.411458 0.371163 0.296612 D45 178.207421 178.386527 178.605305 178.887883 179.187653 D46 -2.866786 -2.673374 -2.461716 -2.215124 -1.944293 D47 -0.236420 -0.259526 -0.289834 -0.315681 -0.350680 D48 178.689373 178.680573 178.643145 178.581312 178.517373 D49 0.095422 0.116896 0.145300 0.193384 0.237593 D50 179.648491 179.724294 179.835513 179.994725 -179.833486 D51 -179.574437 -179.573427 -179.600574 -179.654689 -179.728655 D52 -0.021368 0.033970 0.089639 0.146652 0.200266 D53 -0.222600 -0.230838 -0.203523 -0.121671 -0.003640 D54 179.848308 179.859058 179.896096 179.979830 -179.915634 D55 179.447968 179.460415 179.543306 179.727058 179.962760 D56 -0.481124 -0.449689 -0.357075 -0.171441 0.050765 D57 -0.049644 -0.096564 -0.138189 -0.194668 -0.245740 D58 -179.920919 -179.921276 -179.931986 -179.948716 -179.960718 D59 179.877699 179.811350 179.759784 179.701420 179.664158 D60 0.006424 -0.013361 -0.034013 -0.052627 -0.050820 D61 0.182068 0.250387 0.270207 0.258564 0.196535 D62 -179.550138 -179.474567 -179.425619 -179.403595 -179.422460 D63 -179.945747 -179.923649 -179.934471 -179.985613 179.913663 D64 0.322047 0.351397 0.369702 0.352228 0.294667 D65 -0.032691 -0.064989 -0.048347 0.004383 0.108864 D66 -178.949554 -178.996924 -178.973221 -178.884444 -178.751506 D67 179.698739 179.659081 179.646364 179.665243 179.726209 D68 0.781876 0.727147 0.721490 0.776415 0.865839 46 47 48 49 50 Eigenvalues -- -0.836492 -0.836772 -0.837401 -0.838303 -0.839387 R1 1.429814 1.429766 1.429985 1.429994 1.430007 R2 1.444855 1.445431 1.445434 1.445586 1.445626 R3 1.398937 1.398767 1.398682 1.398544 1.398405 R4 1.369112 1.369048 1.368815 1.368660 1.368496 R5 1.087382 1.087389 1.087372 1.087373 1.087358 R6 1.424884 1.424779 1.424853 1.424730 1.424499 R7 1.086432 1.086438 1.086444 1.086439 1.086442 R8 1.370164 1.370138 1.370102 1.370182 1.370389 R9 1.086473 1.086485 1.086509 1.086530 1.086554 R10 1.432011 1.432109 1.432212 1.432225 1.432188 R11 1.086077 1.085617 1.085113 1.084549 1.083953 R12 1.408982 1.409463 1.410589 1.412099 1.413964 R13 1.408843 1.409304 1.410128 1.411504 1.413141 R14 1.506164 1.505383 1.503081 1.500329 1.497219 R15 1.444897 1.444242 1.443991 1.443602 1.443299 R16 1.431946 1.431793 1.431587 1.431448 1.431435 R17 1.398900 1.399023 1.399087 1.399118 1.399076 R18 1.429640 1.429662 1.429374 1.429283 1.429190 R19 1.088091 1.088115 1.088133 1.088169 1.088197 R20 1.369267 1.369304 1.369502 1.369499 1.369464 R21 1.087392 1.087382 1.087383 1.087377 1.087369 R22 1.424730 1.424739 1.424355 1.424101 1.423783 R23 1.086426 1.086410 1.086396 1.086376 1.086348 R24 1.370260 1.370405 1.370719 1.370999 1.371247 R25 1.086478 1.086476 1.086481 1.086486 1.086513 R26 1.086239 1.086476 1.086492 1.086353 1.086065 R27 1.211979 1.212206 1.212769 1.213635 1.214651 R28 1.114171 1.114078 1.113997 1.113656 1.113134 A1 118.862409 118.878607 118.935571 119.008931 119.104438 A2 121.808222 121.762718 121.670170 121.572909 121.453135 A3 119.329270 119.358305 119.393583 119.417286 119.441505 A4 121.042545 121.044018 121.019523 120.999367 120.980072 A5 118.298815 118.304169 118.291119 118.287605 118.280971 A6 120.658608 120.651809 120.689356 120.713021 120.738940 A7 120.181478 120.165822 120.136217 120.094748 120.036230 A8 120.283661 120.265287 120.297256 120.309994 120.334887 A9 119.534188 119.568358 119.566059 119.594866 119.628582 A10 120.685754 120.721660 120.780729 120.845653 120.921015 A11 119.438888 119.443092 119.413176 119.398876 119.377896 A12 119.873905 119.833750 119.804702 119.754067 119.699686 A13 120.995811 120.989202 120.966415 120.955610 120.952776 A14 119.836219 119.891846 119.943955 119.987557 120.018909 A15 119.157356 119.108672 119.079665 119.046977 119.018215 A16 118.230719 118.199307 118.160103 118.094049 118.003788 A17 119.063782 119.027581 119.004878 118.997647 118.989194 A18 122.705286 122.772988 122.834950 122.908254 123.006894 A19 121.368583 121.323406 121.253917 121.154285 121.053215 A20 119.341589 119.603359 119.784609 119.896513 119.968333 A21 119.212460 118.874629 118.609856 118.462727 118.401566 A22 119.094606 119.172816 119.239635 119.304060 119.355418 A23 122.670898 122.601468 122.566423 122.578713 122.634937 A24 118.234450 118.225117 118.190748 118.109733 117.996668 A25 119.300562 119.265519 119.224083 119.197754 119.179105 A26 118.850952 118.879963 118.914528 118.998173 119.103804 A27 121.848379 121.854138 121.860687 121.803075 121.716140 A28 121.838715 121.851217 121.878682 121.917572 121.966631 A29 119.077367 119.076014 119.052054 119.033738 119.011229 A30 119.083886 119.072555 119.068764 119.048061 119.021571 A31 121.050295 121.038764 121.036746 121.023992 121.011314 A32 118.317932 118.300451 118.326852 118.325881 118.320381 A33 120.631743 120.660768 120.636387 120.650099 120.668249 A34 120.188292 120.178562 120.162122 120.116556 120.057371 A35 120.265879 120.292713 120.287272 120.312831 120.347985 A36 119.545143 119.527893 119.549514 119.569388 119.593104 A37 120.668461 120.659283 120.658183 120.687568 120.731572 A38 119.459914 119.438947 119.460284 119.450144 119.442383 A39 119.870027 119.899786 119.879108 119.859323 119.822664 A40 121.006191 121.016279 121.034703 121.059806 121.093707 A41 119.165301 119.221639 119.271225 119.339760 119.415361 A42 119.817990 119.750910 119.682246 119.588198 119.478034 A43 124.639336 124.855173 125.057289 125.256685 125.433660 A44 115.137115 114.937564 114.738679 114.586213 114.497960 A45 120.223104 120.195480 120.175688 120.115855 120.023560 D1 -0.089397 -0.039949 -0.009003 0.043198 0.067058 D2 179.846583 179.937606 -179.995303 -179.925766 -179.886530 D3 179.795915 179.737395 179.690086 179.700934 179.715635 D4 -0.268105 -0.285050 -0.296214 -0.268030 -0.237953 D5 -0.235489 -0.287337 -0.316810 -0.373589 -0.391243 D6 179.601364 179.588423 179.589927 179.546988 179.483978 D7 179.876305 179.929869 179.977129 179.961174 179.953001 D8 -0.286842 -0.194372 -0.116134 -0.118249 -0.171778 D9 179.885304 -179.828348 -179.593615 -179.455123 -179.400625 D10 -0.181231 0.001791 0.146524 0.253404 0.322173 D11 -0.229905 -0.052045 0.104129 0.201246 0.246791 D12 179.703560 179.778094 179.844268 179.909773 179.969589 D13 0.281874 0.269384 0.256715 0.230669 0.200304 D14 179.982113 -179.997249 -179.993249 -179.998052 179.999984 D15 -179.652598 -179.707645 -179.757313 -179.801120 -179.847249 D16 0.047641 0.025722 -0.007277 -0.029841 -0.047569 D17 -0.141590 -0.163907 -0.171162 -0.165894 -0.134068 D18 179.419393 179.390289 179.398639 179.402090 179.433646 D19 -179.844076 -179.899133 -179.923027 -179.938812 -179.935168 D20 -0.283093 -0.344937 -0.353226 -0.370828 -0.367454 D21 -0.194881 -0.176444 -0.168563 -0.180428 -0.207052 D22 178.609974 178.646792 178.672464 178.666661 178.625492 D23 -179.753962 -179.728907 -179.736690 -179.746888 -179.773389 D24 -0.949107 -0.905672 -0.895663 -0.899800 -0.940845 D25 0.377746 0.396477 0.406914 0.444357 0.463605 D26 -179.452783 -179.474323 -179.496012 -179.472900 -179.406243 D27 -178.435095 -178.435825 -178.443969 -178.413399 -178.380429 D28 1.734376 1.693374 1.653106 1.669344 1.749723 D29 0.755260 0.158055 -0.355083 -0.622839 -0.677077 D30 -176.020562 -174.662703 -173.451960 -172.497863 -171.828717 D31 -179.415563 180.027832 179.547060 179.293705 179.191551 D32 3.808616 5.207075 6.450182 7.418681 8.039911 D33 -0.699681 0.117504 0.821109 1.258992 1.428394 D34 179.379486 179.830799 -179.841287 -179.756264 -179.909126 D35 176.080216 174.975105 173.997009 173.247518 172.715214 D36 -3.840617 -5.311601 -6.665388 -7.767738 -8.622306 D37 -89.999874 -83.999911 -77.999941 -71.999974 -66.000067 D38 90.243542 97.252405 103.943393 110.346458 116.448840 D39 93.154122 101.052237 108.721290 115.907799 122.615686 D40 -86.602462 -77.695447 -69.335375 -61.745769 -54.935406 D41 0.174752 -0.359967 -0.819293 -1.157195 -1.333982 D42 -179.708544 179.860214 179.479783 179.199538 179.014593 D43 -179.900889 179.914159 179.814084 179.812712 179.941647 D44 0.215814 0.134340 0.113160 0.169446 0.290222 D45 179.533256 179.838399 -179.867379 -179.647588 -179.479469 D46 -1.648730 -1.380615 -1.122372 -0.925408 -0.792802 D47 -0.388224 -0.445722 -0.523166 -0.651318 -0.799748 D48 178.429790 178.335264 178.221841 178.070862 177.886918 D49 0.286029 0.329386 0.363561 0.436274 0.505939 D50 -179.647431 -179.500759 -179.376535 -179.272213 -179.216831 D51 -179.834305 -179.897597 -179.944673 -179.930858 -179.852092 D52 0.232234 0.272258 0.315231 0.360656 0.425138 D53 0.120835 0.261280 0.345673 0.363692 0.337969 D54 -179.816025 -179.691064 -179.609912 -179.576173 -179.576683 D55 -179.759354 -179.512585 -179.347018 -179.269887 -179.304262 D56 0.303786 0.535071 0.697397 0.790248 0.781086 D57 -0.294843 -0.354822 -0.404932 -0.429390 -0.476359 D58 -179.992086 179.978443 179.976927 179.975079 179.976990 D59 179.640559 179.596399 179.549628 179.509079 179.436292 D60 -0.056685 -0.070336 -0.068512 -0.086451 -0.110360 D61 0.123471 0.040385 -0.010125 -0.057209 -0.035677 D62 -179.416043 -179.446722 -179.442871 -179.429988 -179.365645 D63 179.822897 179.709670 179.610835 179.541333 179.514406 D64 0.283383 0.222563 0.178089 0.168554 0.184439 D65 0.224564 0.366029 0.480859 0.606140 0.685679 D66 -178.585808 -178.408573 -178.259048 -178.112905 -178.000175 D67 179.762197 179.850781 179.911237 179.976364 -179.986887 D68 0.951824 1.076179 1.171330 1.257319 1.327258 51 52 53 54 55 Eigenvalues -- -0.840558 -0.841727 -0.842815 -0.843761 -0.844524 R1 1.429965 1.429893 1.429784 1.429633 1.429459 R2 1.445577 1.445533 1.445440 1.445395 1.445337 R3 1.398285 1.398170 1.398047 1.397910 1.397760 R4 1.368397 1.368297 1.368254 1.368222 1.368232 R5 1.087357 1.087349 1.087339 1.087344 1.087343 R6 1.424225 1.423874 1.423455 1.423031 1.422554 R7 1.086436 1.086434 1.086434 1.086432 1.086429 R8 1.370643 1.370986 1.371371 1.371790 1.372235 R9 1.086589 1.086625 1.086666 1.086706 1.086747 R10 1.432038 1.431888 1.431726 1.431578 1.431445 R11 1.083426 1.082869 1.082359 1.081879 1.081413 R12 1.415859 1.417901 1.419791 1.421623 1.423334 R13 1.414874 1.416798 1.418700 1.420711 1.422679 R14 1.494162 1.491145 1.488503 1.486191 1.484269 R15 1.443194 1.443151 1.443253 1.443432 1.443697 R16 1.431480 1.431609 1.431789 1.432041 1.432377 R17 1.398966 1.398765 1.398522 1.398233 1.397904 R18 1.429118 1.429085 1.429039 1.429065 1.429101 R19 1.088237 1.088280 1.088315 1.088349 1.088378 R20 1.369374 1.369230 1.369075 1.368861 1.368621 R21 1.087360 1.087351 1.087345 1.087337 1.087332 R22 1.423440 1.423103 1.422761 1.422438 1.422133 R23 1.086325 1.086297 1.086267 1.086241 1.086211 R24 1.371510 1.371736 1.371936 1.372123 1.372247 R25 1.086534 1.086556 1.086575 1.086590 1.086609 R26 1.085692 1.085263 1.084819 1.084355 1.083895 R27 1.215726 1.216879 1.217966 1.219008 1.219954 R28 1.112527 1.111798 1.110974 1.110036 1.109055 A1 119.206035 119.322032 119.432592 119.551201 119.665804 A2 121.330573 121.189244 121.057046 120.917532 120.784064 A3 119.462494 119.487937 119.509692 119.530643 119.549565 A4 120.954072 120.930316 120.911405 120.894113 120.881299 A5 118.277320 118.271763 118.268360 118.263933 118.259063 A6 120.768584 120.797894 120.820203 120.841921 120.859610 A7 119.978088 119.909303 119.842152 119.769658 119.697754 A8 120.360162 120.391321 120.419942 120.447992 120.475440 A9 119.661496 119.699215 119.737808 119.782305 119.826790 A10 120.995958 121.077606 121.150675 121.225743 121.295289 A11 119.361295 119.342235 119.326045 119.312132 119.300725 A12 119.641382 119.578860 119.522044 119.461104 119.403145 A13 120.948255 120.950204 120.958224 120.971682 120.990186 A14 120.064485 120.114211 120.174889 120.236875 120.294476 A15 118.976541 118.924587 118.855439 118.780365 118.705027 A16 117.915849 117.809044 117.703812 117.586893 117.469281 A17 118.988078 118.983011 118.985296 118.992481 119.004266 A18 123.095730 123.207027 123.308883 123.417009 123.521078 A19 120.957404 120.860375 120.770914 120.678204 120.587830 A20 120.048490 120.182922 120.346559 120.572201 120.802085 A21 118.377779 118.359576 118.342435 118.299354 118.257780 A22 119.390285 119.420459 119.433709 119.438760 119.432240 A23 122.731463 122.855629 123.010213 123.192763 123.395605 A24 117.859445 117.699677 117.527236 117.336881 117.139752 A25 119.169480 119.165284 119.171421 119.185630 119.207443 A26 119.220766 119.351096 119.481630 119.619248 119.756604 A27 121.608969 121.483193 121.346839 121.195121 121.035794 A28 122.017595 122.071613 122.120875 122.166787 122.206917 A29 118.987499 118.960431 118.937379 118.917293 118.901496 A30 118.994535 118.967809 118.941738 118.915869 118.891291 A31 121.003474 120.996626 120.996061 120.999934 121.005773 A32 118.314333 118.301147 118.285494 118.261712 118.234749 A33 120.682060 120.701946 120.717969 120.737576 120.758378 A34 119.986776 119.907401 119.823665 119.731167 119.638475 A35 120.383319 120.425298 120.463436 120.508252 120.554607 A36 119.628069 119.665008 119.709997 119.757137 119.802874 A37 120.787078 120.849641 120.912704 120.981278 121.050223 A38 119.436581 119.427911 119.424325 119.417399 119.412225 A39 119.772539 119.718272 119.658577 119.596750 119.532957 A40 121.135262 121.185815 121.245275 121.313233 121.385254 A41 119.497830 119.589721 119.688533 119.795794 119.906249 A42 119.353098 119.209346 119.049749 118.873035 118.689416 A43 125.601395 125.800172 126.025172 126.277979 126.553104 A44 114.455040 114.440295 114.423640 114.423780 114.423150 A45 119.903567 119.730356 119.534349 119.292074 119.023245 D1 0.091948 0.097789 0.083208 0.062716 0.036649 D2 -179.853007 -179.842838 -179.851828 -179.872537 -179.902520 D3 179.745158 179.773456 179.783818 179.774116 179.761446 D4 -0.199798 -0.167171 -0.151218 -0.161138 -0.177723 D5 -0.410617 -0.381311 -0.321561 -0.235196 -0.141327 D6 179.382963 179.281316 179.180023 179.096761 179.045294 D7 179.929603 179.937433 179.973143 -179.950637 -179.869550 D8 -0.276817 -0.399939 -0.525272 -0.618680 -0.682928 D9 -179.423968 -179.514246 -179.656064 -179.835256 179.957525 D10 0.352055 0.344856 0.309989 0.247761 0.157793 D11 0.228368 0.160892 0.044318 -0.123797 -0.317361 D12 -179.995609 -179.980006 -179.989629 179.959220 179.882907 D13 0.173339 0.124701 0.080777 0.030167 -0.013100 D14 179.989498 179.978128 179.966791 179.952708 179.941246 D15 -179.883079 -179.936174 -179.985848 179.963748 179.924482 D16 -0.066919 -0.082748 -0.099834 -0.113711 -0.121172 D17 -0.109456 -0.052240 0.005265 0.060261 0.103458 D18 179.464048 179.531528 179.598951 179.690583 179.767782 D19 -179.926905 -179.906687 -179.881533 -179.862800 -179.851188 D20 -0.353402 -0.322919 -0.287846 -0.232478 -0.186864 D21 -0.227180 -0.248615 -0.259125 -0.245055 -0.216675 D22 178.569583 178.532004 178.495946 178.529347 178.600083 D23 -179.799502 -179.831411 -179.852026 -179.874836 -179.880662 D24 -1.002740 -1.050792 -1.096955 -1.100434 -1.063904 D25 0.480751 0.458955 0.411139 0.327315 0.231665 D26 -179.303723 -179.188322 -179.067173 -178.972627 -178.915049 D27 -178.328882 -178.335918 -178.360061 -178.464598 -178.603523 D28 1.886644 2.016804 2.161628 2.235460 2.249763 D29 -0.521799 -0.208596 0.212825 0.691215 1.177625 D30 -171.376072 -171.203978 -171.219213 -171.478537 -171.889075 D31 179.260477 179.434752 179.684803 179.981852 -179.688028 D32 8.406204 8.439371 8.252766 7.812100 7.245272 D33 1.347219 1.036672 0.562467 -0.038955 -0.690439 D34 179.734916 179.203550 178.559201 177.860306 177.177851 D35 172.350660 172.192555 172.162586 172.305209 172.549342 D36 -9.261643 -9.640567 -9.840680 -9.795530 -9.582369 D37 -60.000092 -54.000111 -48.000061 -42.000065 -36.000071 D38 122.316792 127.982811 133.509873 138.916232 144.261827 D39 128.912095 134.782082 140.362904 145.647340 150.775243 D40 -48.771021 -43.234997 -38.127161 -33.436363 -28.962860 D41 -1.378251 -1.262159 -1.033627 -0.696309 -0.303391 D42 178.938673 178.972055 179.085294 179.294953 179.552953 D43 -179.844171 -179.522972 -179.139326 -178.717381 -178.303501 D44 0.472752 0.711242 0.979595 1.273880 1.552842 D45 -179.378307 -179.358508 -179.395911 -179.504067 -179.655306 D46 -0.738997 -0.784191 -0.885136 -1.062209 -1.265229 D47 -0.967262 -1.161893 -1.363321 -1.563544 -1.741580 D48 177.672049 177.412424 177.147454 176.878314 176.648497 D49 0.599356 0.670904 0.736500 0.783049 0.812299 D50 -179.176651 -179.188187 -179.229551 -179.299967 -179.387949 D51 -179.725419 -179.568483 -179.384716 -179.208071 -179.042150 D52 0.498573 0.572425 0.649232 0.708913 0.757601 D53 0.246299 0.116325 -0.032394 -0.219222 -0.400360 D54 -179.621667 -179.692034 -179.783276 -179.900766 179.978374 D55 -179.428763 -179.643852 -179.910808 179.771860 179.453298 D56 0.703271 0.547789 0.338309 0.090315 -0.167968 D57 -0.498238 -0.530627 -0.579903 -0.608272 -0.639842 D58 179.996412 -179.977961 -179.958485 -179.931528 -179.906959 D59 179.366604 179.273133 179.164921 179.065389 178.971866 D60 -0.138746 -0.174201 -0.213660 -0.257867 -0.295251 D61 0.005218 0.086707 0.208746 0.337558 0.475913 D62 -179.283735 -179.167786 -179.026082 -178.881265 -178.740627 D63 179.514319 179.538267 179.592044 179.665944 179.748601 D64 0.225366 0.283774 0.357216 0.447121 0.532060 D65 0.743913 0.781776 0.791907 0.784841 0.758753 D66 -177.897335 -177.797865 -177.728184 -177.671059 -177.650402 D67 -179.969507 -179.965878 -179.975040 -179.997722 179.974360 D68 1.389244 1.454481 1.504868 1.546378 1.565205 56 57 58 59 60 Eigenvalues -- -0.845088 -0.845454 -0.845643 -0.845691 -0.845655 R1 1.429283 1.429115 1.428958 1.428835 1.428751 R2 1.445260 1.445163 1.445042 1.444901 1.444741 R3 1.397587 1.397391 1.397181 1.396940 1.396700 R4 1.368252 1.368273 1.368297 1.368292 1.368275 R5 1.087344 1.087345 1.087346 1.087346 1.087345 R6 1.422083 1.421648 1.421254 1.420932 1.420691 R7 1.086428 1.086427 1.086425 1.086424 1.086423 R8 1.372680 1.373083 1.373432 1.373701 1.373880 R9 1.086788 1.086824 1.086854 1.086876 1.086891 R10 1.431333 1.431274 1.431258 1.431304 1.431389 R11 1.080983 1.080587 1.080235 1.079927 1.079697 R12 1.424926 1.426351 1.427614 1.428692 1.429555 R13 1.424601 1.426442 1.428154 1.429691 1.430950 R14 1.482703 1.481477 1.480541 1.479911 1.479524 R15 1.444046 1.444483 1.444964 1.445517 1.446035 R16 1.432789 1.433189 1.433608 1.434003 1.434373 R17 1.397553 1.397212 1.396880 1.396563 1.396290 R18 1.429179 1.429237 1.429319 1.429379 1.429455 R19 1.088401 1.088423 1.088437 1.088450 1.088456 R20 1.368346 1.368083 1.367804 1.367534 1.367273 R21 1.087322 1.087314 1.087307 1.087301 1.087295 R22 1.421853 1.421565 1.421310 1.421061 1.420864 R23 1.086184 1.086159 1.086135 1.086114 1.086098 R24 1.372327 1.372400 1.372428 1.372434 1.372400 R25 1.086627 1.086642 1.086655 1.086667 1.086679 R26 1.083436 1.083010 1.082617 1.082257 1.081949 R27 1.220811 1.221567 1.222215 1.222731 1.223101 R28 1.108033 1.106968 1.105896 1.104848 1.103967 A1 119.778454 119.882511 119.977577 120.063930 120.135154 A2 120.658820 120.548706 120.454720 120.376328 120.318565 A3 119.562199 119.568298 119.567277 119.559415 119.546135 A4 120.869649 120.860495 120.853415 120.848051 120.844252 A5 118.253405 118.247147 118.241353 118.234633 118.228544 A6 120.876928 120.892352 120.905232 120.917312 120.927196 A7 119.627744 119.563577 119.505717 119.454438 119.413587 A8 120.503487 120.529760 120.552186 120.573261 120.590370 A9 119.868766 119.906662 119.942097 119.972301 119.996043 A10 121.360399 121.417311 121.465403 121.505182 121.533487 A11 119.291017 119.282946 119.278293 119.274984 119.274362 A12 119.347951 119.299308 119.256049 119.219715 119.192121 A13 121.011300 121.034105 121.058996 121.085989 121.112973 A14 120.346963 120.390822 120.419187 120.422682 120.406286 A15 118.632921 118.568274 118.517339 118.489016 118.480084 A16 117.352271 117.241909 117.138822 117.042325 116.960481 A17 119.025498 119.056968 119.097853 119.145817 119.196730 A18 123.615481 123.693987 123.757085 123.807758 123.841307 A19 120.498620 120.412024 120.332758 120.270554 120.231870 A20 121.026867 121.221360 121.362413 121.429234 121.431588 A21 118.219744 118.197315 118.204561 118.251687 118.323093 A22 119.411791 119.380464 119.338542 119.286733 119.232595 A23 123.619886 123.856744 124.099752 124.345587 124.565199 A24 116.937539 116.735988 116.541137 116.355073 116.197861 A25 119.238743 119.275596 119.320092 119.370044 119.423695 A26 119.891819 120.021876 120.144537 120.259591 120.357432 A27 120.868867 120.701437 120.533892 120.368975 120.218191 A28 122.242003 122.272701 122.298615 122.323609 122.346474 A29 118.888764 118.879296 118.873584 118.868675 118.865377 A30 118.868515 118.846775 118.826192 118.806175 118.787381 A31 121.015326 121.028444 121.044173 121.063302 121.082643 A32 118.203808 118.172886 118.139584 118.106762 118.075663 A33 120.779451 120.797006 120.814540 120.828552 120.841080 A34 119.545049 119.453187 119.365464 119.282615 119.212985 A35 120.604953 120.651255 120.697211 120.738841 120.777067 A36 119.845479 119.890822 119.932862 119.975144 120.008478 A37 121.119278 121.184781 121.246614 121.303824 121.353132 A38 119.404902 119.401447 119.398267 119.397285 119.394744 A39 119.471400 119.409738 119.351763 119.296614 119.251247 A40 121.461651 121.542395 121.624401 121.708504 121.783830 A41 120.019690 120.139718 120.261084 120.391496 120.513577 A42 118.498993 118.298569 118.097149 117.887162 117.697134 A43 126.822649 127.071319 127.273132 127.408658 127.477713 A44 114.447864 114.495471 114.581645 114.721836 114.892113 A45 118.728370 118.426157 118.130302 117.851363 117.619711 D1 0.023042 0.024309 0.036293 0.051939 0.045735 D2 -179.929072 -179.949639 -179.965570 -179.973857 -179.985901 D3 179.757837 179.769897 179.797735 179.842919 179.906298 D4 -0.194278 -0.204051 -0.204128 -0.182878 -0.125338 D5 -0.058703 -0.002317 0.029236 0.033607 0.026099 D6 179.030571 179.062046 179.154845 179.325264 179.600237 D7 -179.796425 -179.750412 -179.734331 -179.759083 -179.835542 D8 -0.707151 -0.686050 -0.608722 -0.467426 -0.261404 D9 179.735963 179.517103 179.338764 179.276381 179.447115 D10 0.048014 -0.074857 -0.194024 -0.266374 -0.230002 D11 -0.528673 -0.736514 -0.898819 -0.931588 -0.691502 D12 179.783378 179.671526 179.568394 179.525657 179.631381 D13 -0.052349 -0.079753 -0.093884 -0.090800 -0.064458 D14 179.929145 179.917019 179.908305 179.910433 179.935786 D15 179.898505 179.893503 179.908029 179.935692 179.968035 D16 -0.120001 -0.109725 -0.089782 -0.063076 -0.031721 D17 0.124197 0.117469 0.087569 0.043696 0.010059 D18 179.832876 179.875844 179.902414 179.917334 179.946478 D19 -179.857416 -179.879323 -179.914606 -179.957529 -179.990183 D20 -0.148737 -0.120948 -0.099761 -0.083891 -0.053764 D21 -0.164510 -0.096854 -0.020862 0.044367 0.064292 D22 178.740596 178.941015 179.197869 179.482766 179.765006 D23 -179.873026 -179.855190 -179.835747 -179.829339 -179.872178 D24 -0.967921 -0.817321 -0.617016 -0.390940 -0.171464 D25 0.129511 0.038815 -0.036292 -0.080607 -0.080003 D26 -178.914230 -178.978172 -179.117315 -179.336053 -179.632418 D27 -178.793967 -179.016204 -179.269542 -179.529610 -179.786344 D28 2.162292 1.966809 1.649434 1.214944 0.661241 D29 1.633914 2.010361 2.221347 2.114819 1.466825 D30 -172.464502 -173.175180 -174.072253 -175.307171 -177.176599 D31 -179.337432 -178.989460 -178.714578 -178.644474 -178.990179 D32 6.564151 5.824999 4.991822 3.933537 2.366397 D33 -1.344803 -1.933781 -2.348642 -2.383011 -1.731851 D34 176.573095 176.119225 175.942237 176.276244 177.479634 D35 172.916349 173.394958 174.060239 175.119782 176.953224 D36 -9.165753 -8.552036 -7.648882 -6.220963 -3.835291 D37 -30.000079 -24.000090 -18.000102 -12.000039 -6.000038 D38 149.607436 155.010483 160.556408 166.403840 172.785189 D39 155.770457 160.710788 165.629822 170.527535 175.331428 D40 -24.622028 -20.278639 -15.813668 -11.068586 -5.883345 D41 0.116970 0.522928 0.857586 1.003665 0.795123 D42 179.844631 -179.854334 -179.582531 -179.423683 -179.504749 D43 -177.938244 -177.666719 -177.560470 -177.760960 -178.481215 D44 1.789417 1.956019 1.999413 1.811692 1.218913 D45 -179.837861 179.962258 179.772046 179.648467 179.681431 D46 -1.475359 -1.663930 -1.772834 -1.682652 -1.188226 D47 -1.872327 -1.937393 -1.893363 -1.656544 -1.085437 D48 176.490176 176.436419 176.561757 177.012336 178.044906 D49 0.825063 0.818347 0.773256 0.661057 0.422115 D50 -179.486926 -179.589565 -179.693743 -179.795913 -179.900527 D51 -178.899861 -178.801760 -178.784873 -178.911118 -179.278438 D52 0.788150 0.790327 0.748128 0.631912 0.398921 D53 -0.569874 -0.709286 -0.793142 -0.763243 -0.534817 D54 179.859503 179.756269 179.677888 179.661365 179.748001 D55 179.153266 178.907994 178.761340 178.805109 179.162917 D56 -0.417357 -0.626451 -0.767629 -0.770283 -0.554265 D57 -0.656368 -0.656363 -0.624495 -0.538515 -0.350476 D58 -179.881844 -179.863942 -179.855467 -179.867571 -179.909461 D59 178.903195 178.865865 178.891875 179.025323 179.358888 D60 -0.322281 -0.341713 -0.339097 -0.303733 -0.200097 D61 0.603197 0.708277 0.765095 0.725287 0.505379 D62 -178.627922 -178.556581 -178.564091 -178.721775 -179.151145 D63 179.834632 179.921970 -179.997957 -179.940439 -179.932179 D64 0.603513 0.657113 0.672858 0.612499 0.411297 D65 0.711716 0.644128 0.550975 0.424562 0.248125 D66 -177.674963 -177.758662 -177.936398 -178.276374 -178.905702 D67 179.942332 179.908925 179.880467 179.872171 179.905132 D68 1.555652 1.506136 1.393094 1.171234 0.751305 61 Eigenvalues -- -0.845622 R1 1.428718 R2 1.444668 R3 1.396576 R4 1.368255 R5 1.087346 R6 1.420595 R7 1.086422 R8 1.373940 R9 1.086895 R10 1.431464 R11 1.079593 R12 1.429939 R13 1.431503 R14 1.479414 R15 1.446297 R16 1.434558 R17 1.396155 R18 1.429494 R19 1.088456 R20 1.367140 R21 1.087292 R22 1.420773 R23 1.086091 R24 1.372371 R25 1.086686 R26 1.081806 R27 1.223233 R28 1.103556 A1 120.168524 A2 120.290360 A3 119.541116 A4 120.843748 A5 118.224729 A6 120.931523 A7 119.394239 A8 120.597547 A9 120.008214 A10 121.545763 A11 119.275298 A12 119.178939 A13 121.127736 A14 120.388756 A15 118.483509 A16 116.919990 A17 119.221228 A18 123.858782 A19 120.220845 A20 121.407498 A21 118.371656 A22 119.208479 A23 124.668062 A24 116.123459 A25 119.450764 A26 120.404662 A27 120.144574 A28 122.357568 A29 118.863848 A30 118.778584 A31 121.093304 A32 118.060525 A33 120.846170 A34 119.180118 A35 120.795175 A36 120.024706 A37 121.376559 A38 119.394323 A39 119.229119 A40 121.821898 A41 120.576778 A42 117.601324 A43 127.493128 A44 114.993337 A45 117.513535 D1 -0.001310 D2 179.996751 D3 179.999131 D4 -0.002808 D5 0.006059 D6 -179.991834 D7 -179.994378 D8 0.007729 D9 -180.001327 D10 -0.001504 D11 -0.000889 D12 -180.001066 D13 -0.003287 D14 179.998786 D15 179.998706 D16 0.000778 D17 0.002981 D18 -179.995302 D19 -179.999079 D20 0.002638 D21 0.002072 D22 -179.996524 D23 -179.999643 D24 0.001761 D25 -0.006442 D26 179.991344 D27 179.992180 D28 -0.010034 D29 -0.011245 D30 179.997470 D31 179.991017 D32 -0.000268 D33 0.007963 D34 -179.992868 D35 -180.000491 D36 -0.001322 D37 0.000007 D38 -179.993559 D39 180.008566 D40 0.015000 D41 -0.001096 D42 179.997560 D43 179.999666 D44 -0.001678 D45 -179.996815 D46 0.005543 D47 0.002377 D48 -179.995265 D49 -0.002446 D50 179.997730 D51 179.998894 D52 -0.000929 D53 -0.000045 D54 -180.001742 D55 -180.001399 D56 -0.003096 D57 0.001170 D58 -179.998013 D59 -179.997086 D60 0.003732 D61 -0.000492 D62 179.998342 D63 179.998697 D64 -0.002470 D65 -0.001358 D66 179.996351 D67 -180.000194 D68 -0.002485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002123 0.066957 -0.001940 2 6 0 -0.009568 0.138823 1.424950 3 6 0 1.159330 0.245720 2.128067 4 6 0 2.393924 0.285354 1.426428 5 6 0 2.443768 0.218876 0.055003 6 6 0 1.248322 0.106604 -0.724352 7 6 0 1.232165 0.033422 -2.152326 8 6 0 -0.010549 -0.078002 -2.854071 9 6 0 -1.245120 -0.115231 -2.101594 10 6 0 -1.202122 -0.042005 -0.708024 11 1 0 -2.137782 -0.070939 -0.152651 12 6 0 -2.500524 -0.226004 -2.776238 13 6 0 -2.565209 -0.299008 -4.139895 14 6 0 -1.361206 -0.263719 -4.893373 15 6 0 -0.137723 -0.158049 -4.280737 16 1 0 0.739476 -0.136644 -4.913483 17 1 0 -1.408569 -0.321538 -5.977486 18 1 0 -3.521701 -0.383048 -4.647492 19 1 0 -3.404860 -0.250673 -2.173104 20 6 0 2.483695 0.069873 -2.940370 21 8 0 3.627712 0.161016 -2.517031 22 1 0 2.348249 0.006449 -4.033744 23 1 0 3.392523 0.250545 -0.459179 24 1 0 3.321295 0.370219 1.986895 25 1 0 1.149008 0.300103 3.213078 26 1 0 -0.968525 0.106319 1.936482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428718 0.000000 3 C 2.432664 1.368255 0.000000 4 C 2.798029 2.407955 1.420595 0.000000 5 C 2.451265 2.811053 2.438872 1.373940 0.000000 6 C 1.444668 2.490548 2.857196 2.443401 1.431464 7 C 2.479668 3.788128 4.286273 3.771025 2.524812 8 C 2.855825 4.284511 5.127875 4.923026 3.817659 9 C 2.446791 3.745350 4.878699 5.084295 4.286075 10 C 1.396576 2.450401 3.701709 4.194591 3.734003 11 H 2.145407 2.657465 4.021554 4.812150 4.595401 12 C 3.744939 4.897749 6.137529 6.471438 5.714881 13 C 4.881190 6.139259 7.311379 7.477862 6.554023 14 C 5.087492 6.473807 7.477516 7.371728 6.260763 15 C 4.286855 5.714842 6.551194 6.259199 5.060119 16 H 4.971386 6.388480 7.064411 6.565801 5.264680 17 H 6.151111 7.547529 8.521494 8.345370 7.177985 18 H 5.845604 7.034343 8.259273 8.504932 7.619881 19 H 4.048884 4.962429 6.291129 6.846155 6.276255 20 C 3.848853 5.027637 5.241556 4.373032 2.999342 21 O 4.417039 5.363722 5.260895 4.133831 2.832036 22 H 4.667264 5.947619 6.280023 5.467481 4.095376 23 H 3.430217 3.890584 3.417750 2.133993 1.079593 24 H 3.884911 3.385849 2.170143 1.086895 2.127243 25 H 3.422834 2.136752 1.086422 2.177648 3.414153 26 H 2.166325 1.087346 2.141006 3.405624 3.898253 6 7 8 9 10 6 C 0.000000 7 C 1.429939 0.000000 8 C 2.480834 1.431503 0.000000 9 C 2.857142 2.482260 1.446297 0.000000 10 C 2.455000 2.831510 2.454925 1.396155 0.000000 11 H 3.438614 3.919967 3.438436 2.144105 1.088456 12 C 4.286573 3.793354 2.495584 1.429494 2.448921 13 C 5.135511 4.298952 2.868532 2.435380 3.701593 14 C 4.932293 3.785130 2.453064 2.798134 4.194236 15 C 3.826099 2.538383 1.434558 2.444755 3.729704 16 H 4.226926 2.809920 2.192522 3.441773 4.632995 17 H 5.902354 4.661687 3.430669 3.884818 5.280907 18 H 6.195474 5.385030 3.954441 3.425805 4.584339 19 H 4.886576 4.645766 3.466249 2.165163 2.653687 20 C 2.537366 1.479414 2.500113 3.826469 4.310583 21 O 2.979623 2.426507 3.661648 4.898305 5.161494 22 H 3.488831 2.187717 2.638691 4.081705 4.864966 23 H 2.165325 2.753367 4.174248 4.933462 4.610669 24 H 3.423093 4.648767 5.893813 6.148459 5.281459 25 H 3.943433 5.372670 6.188524 5.843808 4.584745 26 H 3.463301 4.643997 4.888874 4.053597 2.658943 11 12 13 14 15 11 H 0.000000 12 C 2.653081 0.000000 13 C 4.016569 1.367140 0.000000 14 C 4.807773 2.404522 1.420773 0.000000 15 C 4.587910 2.801957 2.435651 1.372371 0.000000 16 H 5.563134 3.882448 3.397903 2.104619 1.081806 17 H 5.875649 3.383707 2.171420 1.086686 2.126202 18 H 4.713410 2.137535 1.086091 2.177713 3.411223 19 H 2.391656 1.087292 2.139069 3.402434 3.889072 20 C 5.399005 4.995690 5.202534 4.325364 2.953026 21 O 6.235786 6.145913 6.418534 5.542266 4.170247 22 H 5.932398 5.014574 4.924088 3.817331 2.503622 23 H 5.548115 6.350107 7.024546 6.521080 5.218610 24 H 5.879948 7.545627 8.522695 8.346603 7.178236 25 H 4.718981 7.033333 8.259573 8.504917 7.617272 26 H 2.400637 4.966607 6.295716 6.851135 6.278052 16 17 18 19 20 16 H 0.000000 17 H 2.404244 0.000000 18 H 4.276575 2.497597 0.000000 19 H 4.969728 4.296920 2.480679 0.000000 20 C 2.641614 4.952474 6.259726 5.946975 0.000000 21 O 3.764770 6.129579 7.479905 7.053002 1.223233 22 H 1.839175 4.242569 5.914787 6.051971 1.103556 23 H 5.198980 7.336857 8.108630 7.028027 2.648569 24 H 7.384978 9.288783 9.560809 7.932984 5.006967 25 H 8.148586 9.560026 9.169011 7.074744 6.300739 26 H 7.063874 7.937732 7.078622 4.790810 5.975185 21 22 23 24 25 21 O 0.000000 22 H 1.990310 0.000000 23 H 2.073182 3.731971 0.000000 24 H 4.519182 6.109602 2.450035 0.000000 25 H 6.244795 7.351247 4.303636 2.495450 0.000000 26 H 6.400170 6.830415 4.977824 4.298225 2.480160 26 26 H 0.000000 Symmetry turned off by external request. Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9710970 0.4412906 0.3034124 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.13623 -10.26738 -10.22063 -10.21319 -10.21117 Alpha occ. eigenvalues -- -10.21032 -10.20845 -10.20771 -10.20399 -10.20329 Alpha occ. eigenvalues -- -10.20117 -10.20097 -10.19888 -10.19704 -10.19586 Alpha occ. eigenvalues -- -10.18458 -1.03068 -0.88999 -0.85686 -0.80974 Alpha occ. eigenvalues -- -0.79819 -0.75791 -0.74742 -0.71831 -0.66215 Alpha occ. eigenvalues -- -0.63908 -0.62418 -0.59804 -0.56914 -0.54568 Alpha occ. eigenvalues -- -0.53085 -0.50503 -0.47511 -0.47161 -0.46778 Alpha occ. eigenvalues -- -0.45463 -0.44319 -0.42071 -0.41831 -0.41545 Alpha occ. eigenvalues -- -0.40828 -0.39913 -0.38588 -0.37834 -0.36802 Alpha occ. eigenvalues -- -0.35356 -0.34683 -0.34256 -0.31035 -0.30105 Alpha occ. eigenvalues -- -0.26233 -0.24938 -0.24117 -0.20657 Alpha virt. eigenvalues -- -0.08785 -0.02231 -0.01971 0.00052 0.05268 Alpha virt. eigenvalues -- 0.07649 0.08696 0.09614 0.10839 0.12829 Alpha virt. eigenvalues -- 0.14727 0.15181 0.15892 0.16835 0.18064 Alpha virt. eigenvalues -- 0.19721 0.21523 0.22340 0.23539 0.24083 Alpha virt. eigenvalues -- 0.26225 0.27303 0.29181 0.30424 0.31630 Alpha virt. eigenvalues -- 0.31830 0.33933 0.35974 0.38975 0.41916 Alpha virt. eigenvalues -- 0.45136 0.47853 0.48570 0.49074 0.49384 Alpha virt. eigenvalues -- 0.51957 0.52446 0.53085 0.54046 0.54191 Alpha virt. eigenvalues -- 0.55128 0.55498 0.56366 0.57142 0.57697 Alpha virt. eigenvalues -- 0.58647 0.58864 0.59304 0.59509 0.60367 Alpha virt. eigenvalues -- 0.60894 0.61774 0.62086 0.62217 0.62585 Alpha virt. eigenvalues -- 0.63206 0.64388 0.67117 0.67499 0.68850 Alpha virt. eigenvalues -- 0.72599 0.72699 0.74520 0.79664 0.81170 Alpha virt. eigenvalues -- 0.81956 0.82236 0.82973 0.83182 0.83360 Alpha virt. eigenvalues -- 0.84986 0.88245 0.88455 0.88672 0.88715 Alpha virt. eigenvalues -- 0.91313 0.92310 0.92959 0.94014 0.95834 Alpha virt. eigenvalues -- 0.96579 0.98667 0.99931 1.00513 1.02070 Alpha virt. eigenvalues -- 1.03675 1.05353 1.06297 1.09500 1.11096 Alpha virt. eigenvalues -- 1.14121 1.15603 1.17119 1.18906 1.21175 Alpha virt. eigenvalues -- 1.21906 1.23161 1.24908 1.25754 1.31419 Alpha virt. eigenvalues -- 1.32230 1.33899 1.35803 1.39357 1.39580 Alpha virt. eigenvalues -- 1.42895 1.43275 1.45444 1.45644 1.47170 Alpha virt. eigenvalues -- 1.47716 1.48493 1.49109 1.49833 1.51088 Alpha virt. eigenvalues -- 1.51300 1.53002 1.53235 1.60419 1.67886 Alpha virt. eigenvalues -- 1.71746 1.72086 1.72946 1.73984 1.77756 Alpha virt. eigenvalues -- 1.80358 1.81814 1.82769 1.84510 1.87180 Alpha virt. eigenvalues -- 1.90030 1.90246 1.90517 1.91538 1.92323 Alpha virt. eigenvalues -- 1.92608 1.94329 1.95982 1.96555 1.99709 Alpha virt. eigenvalues -- 2.01098 2.05307 2.06069 2.08613 2.09693 Alpha virt. eigenvalues -- 2.12359 2.13085 2.14900 2.17319 2.20825 Alpha virt. eigenvalues -- 2.21332 2.23382 2.23746 2.26014 2.26350 Alpha virt. eigenvalues -- 2.30186 2.31447 2.32240 2.35491 2.36686 Alpha virt. eigenvalues -- 2.38173 2.40495 2.42975 2.47300 2.50316 Alpha virt. eigenvalues -- 2.55346 2.59303 2.60337 2.64700 2.65539 Alpha virt. eigenvalues -- 2.65545 2.66013 2.67088 2.67856 2.72775 Alpha virt. eigenvalues -- 2.73258 2.75412 2.81124 2.82537 2.84060 Alpha virt. eigenvalues -- 2.88062 2.92583 2.93693 2.98524 3.01492 Alpha virt. eigenvalues -- 3.11348 3.19780 3.29188 3.44866 3.47852 Alpha virt. eigenvalues -- 3.99459 4.05633 4.07688 4.09392 4.10295 Alpha virt. eigenvalues -- 4.11514 4.12663 4.16694 4.24711 4.30238 Alpha virt. eigenvalues -- 4.32800 4.34388 4.43715 4.49040 4.64937 Alpha virt. eigenvalues -- 4.86608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.794276 0.437543 -0.003383 -0.038948 -0.050249 0.426630 2 C 0.437543 5.073038 0.528973 -0.020950 -0.065480 -0.025316 3 C -0.003383 0.528973 4.908798 0.473456 -0.016660 -0.037810 4 C -0.038948 -0.020950 0.473456 4.939643 0.494179 -0.007563 5 C -0.050249 -0.065480 -0.016660 0.494179 5.156268 0.462761 6 C 0.426630 -0.025316 -0.037810 -0.007563 0.462761 4.902953 7 C -0.000076 0.013910 -0.000955 0.008638 -0.086073 0.352564 8 C -0.049930 0.000261 0.000009 -0.000187 0.011172 -0.010319 9 C 0.023900 0.007286 -0.000340 0.000048 -0.001132 -0.046183 10 C 0.368432 -0.080687 0.008416 -0.000808 0.016734 -0.013488 11 H -0.040703 -0.007250 0.000213 0.000023 -0.000235 0.003766 12 C 0.007591 -0.000280 0.000002 0.000000 -0.000008 -0.000004 13 C -0.000344 0.000002 -0.000000 -0.000000 0.000000 0.000020 14 C 0.000039 0.000000 -0.000000 -0.000000 0.000001 -0.000152 15 C -0.001149 -0.000005 0.000000 0.000000 -0.000040 0.010075 16 H 0.000019 0.000000 -0.000000 0.000000 0.000001 -0.000272 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000003 18 H 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 19 H 0.000369 -0.000005 -0.000000 -0.000000 -0.000000 0.000005 20 C 0.006819 -0.000098 -0.000014 0.000490 -0.014529 -0.062818 21 O -0.000013 0.000000 -0.000008 0.001308 -0.013266 -0.017208 22 H -0.000099 0.000001 -0.000000 0.000016 0.000190 0.004126 23 H 0.005268 0.000326 0.004012 -0.040942 0.335708 -0.021364 24 H 0.000948 0.004342 -0.043028 0.359996 -0.036223 0.002714 25 H 0.002706 -0.036130 0.357598 -0.039910 0.003751 0.000902 26 H -0.044262 0.356622 -0.044494 0.004662 0.000270 0.004315 7 8 9 10 11 12 1 C -0.000076 -0.049930 0.023900 0.368432 -0.040703 0.007591 2 C 0.013910 0.000261 0.007286 -0.080687 -0.007250 -0.000280 3 C -0.000955 0.000009 -0.000340 0.008416 0.000213 0.000002 4 C 0.008638 -0.000187 0.000048 -0.000808 0.000023 0.000000 5 C -0.086073 0.011172 -0.001132 0.016734 -0.000235 -0.000008 6 C 0.352564 -0.010319 -0.046183 -0.013488 0.003766 -0.000004 7 C 5.533504 0.293667 0.005369 -0.108293 0.000744 0.013470 8 C 0.293667 4.949652 0.439758 -0.015748 0.003902 -0.028233 9 C 0.005369 0.439758 4.760034 0.378208 -0.041615 0.441305 10 C -0.108293 -0.015748 0.378208 5.462255 0.347559 -0.079204 11 H 0.000744 0.003902 -0.041615 0.347559 0.586640 -0.007316 12 C 0.013470 -0.028233 0.441305 -0.079204 -0.007316 5.063667 13 C -0.000754 -0.037039 -0.005241 0.008360 0.000218 0.532396 14 C 0.006888 -0.008308 -0.033188 -0.000582 0.000024 -0.023484 15 C -0.085998 0.441292 -0.049364 0.016358 -0.000230 -0.065009 16 H -0.012874 -0.032004 0.004033 -0.000192 0.000002 0.000612 17 H -0.000191 0.002829 0.000974 0.000007 0.000000 0.004290 18 H 0.000016 0.000990 0.002484 -0.000215 -0.000017 -0.035518 19 H -0.000139 0.004482 -0.043446 -0.008924 0.007052 0.356749 20 C 0.286681 -0.037175 0.006049 -0.000515 0.000011 -0.000117 21 O -0.050518 0.004615 -0.000040 -0.000003 -0.000000 0.000000 22 H -0.112741 -0.002589 -0.000130 -0.000017 -0.000000 0.000002 23 H -0.017029 -0.000221 0.000025 -0.000178 0.000002 0.000000 24 H -0.000183 0.000003 -0.000001 0.000008 -0.000000 0.000000 25 H 0.000017 -0.000001 0.000004 -0.000213 -0.000017 -0.000000 26 H -0.000156 0.000005 0.000383 -0.008844 0.007035 -0.000003 13 14 15 16 17 18 1 C -0.000344 0.000039 -0.001149 0.000019 -0.000000 0.000004 2 C 0.000002 0.000000 -0.000005 0.000000 0.000000 -0.000000 3 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000001 -0.000040 0.000001 -0.000000 0.000000 6 C 0.000020 -0.000152 0.010075 -0.000272 0.000003 -0.000001 7 C -0.000754 0.006888 -0.085998 -0.012874 -0.000191 0.000016 8 C -0.037039 -0.008308 0.441292 -0.032004 0.002829 0.000990 9 C -0.005241 -0.033188 -0.049364 0.004033 0.000974 0.002484 10 C 0.008360 -0.000582 0.016358 -0.000192 0.000007 -0.000215 11 H 0.000218 0.000024 -0.000230 0.000002 0.000000 -0.000017 12 C 0.532396 -0.023484 -0.065009 0.000612 0.004290 -0.035518 13 C 4.905497 0.481685 -0.021449 0.004392 -0.041142 0.357274 14 C 0.481685 4.885832 0.539748 -0.040994 0.358591 -0.039849 15 C -0.021449 0.539748 5.114682 0.347322 -0.036381 0.004166 16 H 0.004392 -0.040994 0.347322 0.576763 -0.005796 -0.000193 17 H -0.041142 0.358591 -0.036381 -0.005796 0.583807 -0.004500 18 H 0.357274 -0.039849 0.004166 -0.000193 -0.004500 0.583539 19 H -0.045129 0.004729 0.000317 0.000017 -0.000191 -0.005322 20 C -0.000003 0.000506 -0.016512 0.002235 0.000007 0.000000 21 O 0.000000 -0.000004 0.000099 0.000025 -0.000000 0.000000 22 H -0.000007 0.000742 -0.000344 0.009352 0.000008 0.000000 23 H -0.000000 0.000000 0.000005 -0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000369 0.006819 -0.000013 -0.000099 0.005268 0.000948 2 C -0.000005 -0.000098 0.000000 0.000001 0.000326 0.004342 3 C -0.000000 -0.000014 -0.000008 -0.000000 0.004012 -0.043028 4 C -0.000000 0.000490 0.001308 0.000016 -0.040942 0.359996 5 C -0.000000 -0.014529 -0.013266 0.000190 0.335708 -0.036223 6 C 0.000005 -0.062818 -0.017208 0.004126 -0.021364 0.002714 7 C -0.000139 0.286681 -0.050518 -0.112741 -0.017029 -0.000183 8 C 0.004482 -0.037175 0.004615 -0.002589 -0.000221 0.000003 9 C -0.043446 0.006049 -0.000040 -0.000130 0.000025 -0.000001 10 C -0.008924 -0.000515 -0.000003 -0.000017 -0.000178 0.000008 11 H 0.007052 0.000011 -0.000000 -0.000000 0.000002 -0.000000 12 C 0.356749 -0.000117 0.000000 0.000002 0.000000 0.000000 13 C -0.045129 -0.000003 0.000000 -0.000007 -0.000000 0.000000 14 C 0.004729 0.000506 -0.000004 0.000742 0.000000 -0.000000 15 C 0.000317 -0.016512 0.000099 -0.000344 0.000005 -0.000000 16 H 0.000017 0.002235 0.000025 0.009352 -0.000000 0.000000 17 H -0.000191 0.000007 -0.000000 0.000008 0.000000 -0.000000 18 H -0.005322 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.593328 0.000001 -0.000000 -0.000000 0.000000 -0.000000 20 C 0.000001 4.752741 0.508752 0.360011 0.000280 -0.000002 21 O -0.000000 0.508752 8.017905 -0.054349 0.033185 0.000002 22 H -0.000000 0.360011 -0.054349 0.688104 0.000761 -0.000000 23 H 0.000000 0.000280 0.033185 0.000761 0.511566 -0.004945 24 H -0.000000 -0.000002 0.000002 -0.000000 -0.004945 0.583536 25 H -0.000000 0.000000 0.000000 0.000000 -0.000143 -0.004609 26 H 0.000004 0.000001 -0.000000 -0.000000 0.000013 -0.000189 25 26 1 C 0.002706 -0.044262 2 C -0.036130 0.356622 3 C 0.357598 -0.044494 4 C -0.039910 0.004662 5 C 0.003751 0.000270 6 C 0.000902 0.004315 7 C 0.000017 -0.000156 8 C -0.000001 0.000005 9 C 0.000004 0.000383 10 C -0.000213 -0.008844 11 H -0.000017 0.007035 12 C -0.000000 -0.000003 13 C -0.000000 -0.000000 14 C 0.000000 0.000000 15 C 0.000000 -0.000000 16 H -0.000000 0.000000 17 H 0.000000 -0.000000 18 H -0.000000 -0.000000 19 H -0.000000 0.000004 20 C 0.000000 0.000001 21 O 0.000000 -0.000000 22 H 0.000000 -0.000000 23 H -0.000143 0.000013 24 H -0.004609 -0.000189 25 H 0.586144 -0.005356 26 H -0.005356 0.596568 Mulliken charges: 1 1 C 0.154613 2 C -0.186105 3 C -0.134783 4 C -0.133152 5 C -0.197139 6 C 0.071660 7 C -0.039489 8 C 0.069116 9 C 0.150821 10 C -0.288426 11 H 0.140193 12 C -0.180909 13 C -0.138735 14 C -0.132225 15 C -0.197584 16 H 0.147552 17 H 0.137684 18 H 0.137142 19 H 0.136101 20 C 0.207198 21 O -0.430482 22 H 0.106964 23 H 0.193671 24 H 0.137631 25 H 0.135259 26 H 0.133427 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.154613 2 C -0.052678 3 C 0.000475 4 C 0.004479 5 C -0.003469 6 C 0.071660 7 C -0.039489 8 C 0.069116 9 C 0.150821 10 C -0.148233 12 C -0.044807 13 C -0.001593 14 C 0.005459 15 C -0.050033 20 C 0.314161 21 O -0.430482 Electronic spatial extent (au): = 4473.5369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5555 Y= -0.1989 Z= 0.3548 Tot= 3.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.6452 YY= -94.9990 ZZ= -76.5567 XY= 0.2874 XZ= 9.8707 YZ= 1.5643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9115 YY= -6.2654 ZZ= 12.1769 XY= 0.2874 XZ= 9.8707 YZ= 1.5643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -156.6713 YYY= -1.6768 ZZZ= 357.6890 XYY= -27.0172 XXY= -4.2700 XXZ= 165.3104 XZZ= -49.5852 YZZ= -4.9872 YYZ= 147.3748 XYZ= 0.5988 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2131.6585 YYYY= -116.1767 ZZZZ= -3450.9674 XXXY= -75.0711 XXXZ= -27.8345 YYYX= -83.0104 YYYZ= -95.4005 ZZZX= -155.4440 ZZZY= -50.1474 XXYY= -367.4981 XXZZ= -981.9069 YYZZ= -725.1070 XXYZ= -8.3644 YYXZ= -108.1153 ZZXY= -15.7405 N-N= 9.641797027169D+02 E-N=-3.442828134024D+03 KE= 6.466036817513D+02 B after Tr= 0.002682 -0.149728 -0.004698 Rot= 0.999517 -0.027332 -0.001104 0.014776 Ang= -3.56 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,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 C,9,B11,10,A10,1,D9,0 C,12,B12,9,A11,10,D10,0 C,13,B13,12,A12,9,D11,0 C,8,B14,9,A13,10,D12,0 H,15,B15,8,A14,9,D13,0 H,14,B16,15,A15,8,D14,0 H,13,B17,14,A16,15,D15,0 H,12,B18,9,A17,10,D16,0 C,7,B19,6,A18,1,D17,0 O,20,B20,7,A19,6,D18,0 H,20,B21,7,A20,6,D19,0 H,5,B22,6,A21,1,D20,0 H,4,B23,5,A22,6,D21,0 H,3,B24,4,A23,5,D22,0 H,2,B25,1,A24,6,D23,0 Variables: B1=1.42871794 B2=1.36825512 B3=1.42059476 B4=1.37393975 B5=1.44466753 B6=1.42993865 B7=1.43150262 B8=1.44629669 B9=1.39657649 B10=1.08845639 B11=1.42949389 B12=1.36714038 B13=1.42077341 B14=1.43455814 B15=1.08180564 B16=1.08668583 B17=1.0860912 B18=1.08729167 B19=1.47941437 B20=1.22323302 B21=1.10355588 B22=1.07959298 B23=1.08689544 B24=1.08642195 B25=1.08734582 A1=120.84374783 A2=119.39423932 A3=121.54576258 A4=120.16852399 A5=119.22122762 A6=120.22084485 A7=119.20847912 A8=120.29035991 A9=118.86384801 A10=120.14457425 A11=121.0933044 A12=119.18011846 A13=116.12345863 A14=120.57677826 A15=119.22911874 A16=120.0247062 A17=118.06052542 A18=121.40749827 A19=127.49312788 A20=114.99333656 A21=118.48350866 A22=119.17893937 A23=120.00821409 A24=118.22472907 D1=-0.00328654 D2=0.0029812 D3=-0.00130977 D4=-179.99183362 D5=-0.01124549 D6=0.0079632 D7=179.99913113 D8=-0.00150392 D9=179.99889402 D10=179.99860139 D11=0.00116951 D12=179.99966567 D13=-179.99526478 D14=179.99980608 D15=179.99869674 D16=-0.00309587 D17=179.99746985 D18=0. D19=-179.99355868 D20=179.9921801 D21=-179.99964314 D22=-179.99907857 D23=179.99675072 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Scan\RB3LYP\6-31G(d)\C15H10O1\BESSELMAN\23-May-20 20\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity \\C15H10O 9-anthraldehyde C1\\0,1\C,-0.002122523,0.0669568936,-0.00193 95759\C,-0.0095678732,0.1388225321,1.4249503505\C,1.1593300282,0.24572 00423,2.1280667598\C,2.3939237646,0.2853537679,1.42642801\C,2.44376803 96,0.2188761112,0.0550029504\C,1.2483222418,0.1066039301,-0.7243523829 \C,1.2321654511,0.0334223759,-2.1523257594\C,-0.0105486225,-0.07800171 95,-2.8540708294\C,-1.2451202745,-0.115231004,-2.101594293\C,-1.202121 5921,-0.0420054602,-0.7080240849\H,-2.1377820883,-0.0709386329,-0.1526 506834\C,-2.5005237586,-0.2260036006,-2.7762381294\C,-2.5652088645,-0. 299008072,-4.1398946169\C,-1.3612063937,-0.2637193475,-4.893373118\C,- 0.137722736,-0.1580491042,-4.2807369507\H,0.7394762081,-0.1366437389,- 4.9134827676\H,-1.4085694405,-0.3215379038,-5.9774855876\H,-3.52170074 07,-0.3830484221,-4.6474915014\H,-3.4048595726,-0.2506734394,-2.173103 5572\C,2.4836945328,0.0698731348,-2.9403696446\O,3.6277121928,0.161015 9349,-2.5170310101\H,2.348249222,0.0064494665,-4.0337440528\H,3.392522 5482,0.2505446559,-0.4591789089\H,3.3212945603,0.3702189043,1.98689478 49\H,1.1490076294,0.3001025957,3.2130776523\H,-0.9685254802,0.10631887 19,1.9364821255\\Version=ES64L-G16RevC.01\HF=-652.8456222,-652.8456557 ,-652.8456919,-652.8456436,-652.845454,-652.8450871,-652.8445231,-652. 8437589,-652.842813,-652.8417252,-652.8405569,-652.839386,-652.8383018 ,-652.8373999,-652.8367716,-652.8364911,-652.836599,-652.8370834,-652. 8378784,-652.8388895,-652.8400158,-652.8411672,-652.842269,-652.843263 2,-652.8441095,-652.8447817,-652.8452656,-652.845561,-652.8456835,-652 .8456714,-652.8456226,-652.8456708,-652.8456828,-652.8455604,-652.8452 653,-652.8447822,-652.8441106,-652.8432638,-652.8422688,-652.8411668,- 652.8400151,-652.8388889,-652.8378784,-652.8370842,-652.8366002,-652.8 364919,-652.8367723,-652.8374008,-652.8383029,-652.839387,-652.840558, -652.841727,-652.842815,-652.8437609,-652.8445243,-652.8450879,-652.84 54542,-652.8456432,-652.8456911,-652.8456549,-652.845622\RMSD=3.982e-0 9,5.282e-09,4.568e-09,4.636e-09,8.629e-09,2.955e-09,4.676e-09,8.087e-0 9,3.830e-09,9.918e-09,7.355e-09,5.218e-09,3.359e-09,4.212e-09,4.455e-0 9,3.850e-09,5.337e-09,4.316e-09,5.050e-09,8.315e-09,4.357e-09,9.696e-0 9,6.864e-09,6.196e-09,7.155e-09,3.861e-09,5.912e-09,8.360e-09,5.687e-0 9,6.002e-09,3.061e-09,7.771e-09,7.184e-09,5.363e-09,6.245e-09,7.877e-0 9,6.518e-09,6.796e-09,9.379e-09,7.012e-09,6.530e-09,5.073e-09,8.619e-0 9,7.624e-09,4.025e-09,4.558e-09,4.777e-09,5.821e-09,7.400e-09,7.178e-0 9,4.699e-09,6.329e-09,8.833e-09,7.591e-09,9.557e-09,5.621e-09,7.230e-0 9,8.387e-09,7.074e-09,8.012e-09,5.889e-09\PG=C01 [X(C15H10O1)]\\@ The archive entry for this job was punched. THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 1 days 5 hours 5 minutes 17.6 seconds. Elapsed time: 0 days 2 hours 26 minutes 20.3 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sat May 23 10:03:18 2020.