Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199048/Gau-1583288.inp" -scrdir="/scratch/webmo-1704971/199048/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1583289. 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 30-Dec-2024 ****************************************** --------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=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; ------------------------------------------------------------ C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone ------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 7 A9 8 D8 0 O 11 B11 6 A10 7 D9 0 C 11 B12 6 A11 7 D10 0 H 13 B13 11 A12 6 D11 0 H 13 B14 11 A13 6 D12 0 H 13 B15 11 A14 6 D13 0 H 5 B16 4 A15 3 D14 0 H 4 B17 3 A16 8 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 C 2 B21 1 A20 19 D19 0 H 22 B22 2 A21 3 D20 0 H 21 B23 22 A22 2 D21 0 C 20 B24 21 A23 22 D22 0 H 25 B25 20 A24 21 D23 0 H 25 B26 20 A25 21 D24 0 H 25 B27 20 A26 21 D25 0 H 19 B28 20 A27 21 D26 0 H 1 B29 19 A28 20 D27 0 Variables: B1 1.39955 B2 1.48115 B3 1.40097 B4 1.38691 B5 1.39857 B6 1.39977 B7 1.38286 B8 1.0833 B9 1.08287 B10 1.49384 B11 1.2173 B12 1.51672 B13 1.09372 B14 1.08793 B15 1.09334 B16 1.08291 B17 1.08314 B18 1.38883 B19 1.39525 B20 1.39697 B21 1.40114 B22 1.08351 B23 1.08524 B24 1.50707 B25 1.09143 B26 1.09491 B27 1.09257 B28 1.08503 B29 1.08355 A1 121.30423 A2 121.14471 A3 121.12325 A4 120.80912 A5 118.30594 A6 120.83414 A7 119.32792 A8 118.29852 A9 118.84469 A10 120.72742 A11 119.06317 A12 110.86259 A13 108.67443 A14 111.04369 A15 118.85319 A16 119.57805 A17 121.13348 A18 121.29688 A19 117.63764 A20 117.50389 A21 119.63795 A22 119.25001 A23 121.00442 A24 111.43204 A25 111.01063 A26 111.37739 A27 119.43015 A28 119.1714 D1 0. D2 -179.97339 D3 -0.03975 D4 0.00957 D5 0.01749 D6 178.31047 D7 179.44276 D8 -179.99698 D9 -0.25211 D10 -179.76909 D11 60.06064 D12 -179.72388 D13 -59.27902 D14 -179.414 D15 -178.24891 D16 179.98921 D17 0.12881 D18 0.16611 D19 -0.19151 D20 1.69168 D21 -179.08618 D22 178.71171 D23 161.73759 D24 -78.44089 D25 40.95577 D26 179.76243 D27 178.49923 The following ModRedundant input section has been read: D 1 2 3 4 S 30 12.000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3996 estimate D2E/DX2 ! ! R2 R(1,19) 1.3888 estimate D2E/DX2 ! ! R3 R(1,30) 1.0835 estimate D2E/DX2 ! ! R4 R(2,3) 1.4812 estimate D2E/DX2 ! ! R5 R(2,22) 1.4011 estimate D2E/DX2 ! ! R6 R(3,4) 1.401 estimate D2E/DX2 ! ! R7 R(3,8) 1.4042 estimate D2E/DX2 ! ! R8 R(4,5) 1.3869 estimate D2E/DX2 ! ! R9 R(4,18) 1.0831 estimate D2E/DX2 ! ! R10 R(5,6) 1.3986 estimate D2E/DX2 ! ! R11 R(5,17) 1.0829 estimate D2E/DX2 ! ! R12 R(6,7) 1.3998 estimate D2E/DX2 ! ! R13 R(6,11) 1.4938 estimate D2E/DX2 ! ! R14 R(7,8) 1.3829 estimate D2E/DX2 ! ! R15 R(7,10) 1.0829 estimate D2E/DX2 ! ! R16 R(8,9) 1.0833 estimate D2E/DX2 ! ! R17 R(11,12) 1.2173 estimate D2E/DX2 ! ! R18 R(11,13) 1.5167 estimate D2E/DX2 ! ! R19 R(13,14) 1.0937 estimate D2E/DX2 ! ! R20 R(13,15) 1.0879 estimate D2E/DX2 ! ! R21 R(13,16) 1.0933 estimate D2E/DX2 ! ! R22 R(19,20) 1.3953 estimate D2E/DX2 ! ! R23 R(19,29) 1.085 estimate D2E/DX2 ! ! R24 R(20,21) 1.397 estimate D2E/DX2 ! ! R25 R(20,25) 1.5071 estimate D2E/DX2 ! ! R26 R(21,22) 1.3872 estimate D2E/DX2 ! ! R27 R(21,24) 1.0852 estimate D2E/DX2 ! ! R28 R(22,23) 1.0835 estimate D2E/DX2 ! ! R29 R(25,26) 1.0914 estimate D2E/DX2 ! ! R30 R(25,27) 1.0949 estimate D2E/DX2 ! ! R31 R(25,28) 1.0926 estimate D2E/DX2 ! ! A1 A(2,1,19) 121.1335 estimate D2E/DX2 ! ! A2 A(2,1,30) 119.6752 estimate D2E/DX2 ! ! A3 A(19,1,30) 119.1714 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.3042 estimate D2E/DX2 ! ! A5 A(1,2,22) 117.5039 estimate D2E/DX2 ! ! A6 A(3,2,22) 121.1916 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.1447 estimate D2E/DX2 ! ! A8 A(2,3,8) 121.1105 estimate D2E/DX2 ! ! A9 A(4,3,8) 117.7448 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1233 estimate D2E/DX2 ! ! A11 A(3,4,18) 119.578 estimate D2E/DX2 ! ! A12 A(5,4,18) 119.2769 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8091 estimate D2E/DX2 ! ! A14 A(4,5,17) 118.8532 estimate D2E/DX2 ! ! A15 A(6,5,17) 120.3347 estimate D2E/DX2 ! ! A16 A(5,6,7) 118.3059 estimate D2E/DX2 ! ! A17 A(5,6,11) 122.8494 estimate D2E/DX2 ! ! A18 A(7,6,11) 118.8447 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.8341 estimate D2E/DX2 ! ! A20 A(6,7,10) 118.2985 estimate D2E/DX2 ! ! A21 A(8,7,10) 120.8648 estimate D2E/DX2 ! ! A22 A(3,8,7) 121.1828 estimate D2E/DX2 ! ! A23 A(3,8,9) 119.4683 estimate D2E/DX2 ! ! A24 A(7,8,9) 119.3279 estimate D2E/DX2 ! ! A25 A(6,11,12) 120.7274 estimate D2E/DX2 ! ! A26 A(6,11,13) 119.0632 estimate D2E/DX2 ! ! A27 A(12,11,13) 120.2076 estimate D2E/DX2 ! ! A28 A(11,13,14) 110.8626 estimate D2E/DX2 ! ! A29 A(11,13,15) 108.6744 estimate D2E/DX2 ! ! A30 A(11,13,16) 111.0437 estimate D2E/DX2 ! ! A31 A(14,13,15) 109.3582 estimate D2E/DX2 ! ! A32 A(14,13,16) 107.4244 estimate D2E/DX2 ! ! A33 A(15,13,16) 109.4536 estimate D2E/DX2 ! ! A34 A(1,19,20) 121.2969 estimate D2E/DX2 ! ! A35 A(1,19,29) 119.2718 estimate D2E/DX2 ! ! A36 A(20,19,29) 119.4302 estimate D2E/DX2 ! ! A37 A(19,20,21) 117.6376 estimate D2E/DX2 ! ! A38 A(19,20,25) 121.3518 estimate D2E/DX2 ! ! A39 A(21,20,25) 121.0044 estimate D2E/DX2 ! ! A40 A(20,21,22) 121.2935 estimate D2E/DX2 ! ! A41 A(20,21,24) 119.454 estimate D2E/DX2 ! ! A42 A(22,21,24) 119.25 estimate D2E/DX2 ! ! A43 A(2,22,21) 121.1333 estimate D2E/DX2 ! ! A44 A(2,22,23) 119.6379 estimate D2E/DX2 ! ! A45 A(21,22,23) 119.2015 estimate D2E/DX2 ! ! A46 A(20,25,26) 111.432 estimate D2E/DX2 ! ! A47 A(20,25,27) 111.0106 estimate D2E/DX2 ! ! A48 A(20,25,28) 111.3774 estimate D2E/DX2 ! ! A49 A(26,25,27) 107.5252 estimate D2E/DX2 ! ! A50 A(26,25,28) 108.0843 estimate D2E/DX2 ! ! A51 A(27,25,28) 107.2176 estimate D2E/DX2 ! ! D1 D(19,1,2,3) 179.9892 estimate D2E/DX2 ! ! D2 D(19,1,2,22) -0.1915 estimate D2E/DX2 ! ! D3 D(30,1,2,3) 1.6269 estimate D2E/DX2 ! ! D4 D(30,1,2,22) -178.5538 estimate D2E/DX2 ! ! D5 D(2,1,19,20) 0.1288 estimate D2E/DX2 ! ! D6 D(2,1,19,29) -179.4681 estimate D2E/DX2 ! ! D7 D(30,1,19,20) 178.4992 estimate D2E/DX2 ! ! D8 D(30,1,19,29) -1.0977 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 Scan ! ! D10 D(1,2,3,8) 179.9846 estimate D2E/DX2 ! ! D11 D(22,2,3,4) -179.8126 estimate D2E/DX2 ! ! D12 D(22,2,3,8) 0.172 estimate D2E/DX2 ! ! D13 D(1,2,22,21) -0.0408 estimate D2E/DX2 ! ! D14 D(1,2,22,23) -178.1278 estimate D2E/DX2 ! ! D15 D(3,2,22,21) 179.7787 estimate D2E/DX2 ! ! D16 D(3,2,22,23) 1.6917 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -179.9734 estimate D2E/DX2 ! ! D18 D(2,3,4,18) 1.7362 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 0.0415 estimate D2E/DX2 ! ! D20 D(8,3,4,18) -178.2489 estimate D2E/DX2 ! ! D21 D(2,3,8,7) -179.9995 estimate D2E/DX2 ! ! D22 D(2,3,8,9) 1.6774 estimate D2E/DX2 ! ! D23 D(4,3,8,7) -0.0143 estimate D2E/DX2 ! ! D24 D(4,3,8,9) -178.3375 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0398 estimate D2E/DX2 ! ! D26 D(3,4,5,17) -179.414 estimate D2E/DX2 ! ! D27 D(18,4,5,6) 178.2557 estimate D2E/DX2 ! ! D28 D(18,4,5,17) -1.1186 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.0096 estimate D2E/DX2 ! ! D30 D(4,5,6,11) -179.9753 estimate D2E/DX2 ! ! D31 D(17,5,6,7) 179.3746 estimate D2E/DX2 ! ! D32 D(17,5,6,11) -0.6103 estimate D2E/DX2 ! ! D33 D(5,6,7,8) 0.0175 estimate D2E/DX2 ! ! D34 D(5,6,7,10) 179.4428 estimate D2E/DX2 ! ! D35 D(11,6,7,8) -179.997 estimate D2E/DX2 ! ! D36 D(11,6,7,10) -0.5717 estimate D2E/DX2 ! ! D37 D(5,6,11,12) 179.7327 estimate D2E/DX2 ! ! D38 D(5,6,11,13) 0.2157 estimate D2E/DX2 ! ! D39 D(7,6,11,12) -0.2521 estimate D2E/DX2 ! ! D40 D(7,6,11,13) -179.7691 estimate D2E/DX2 ! ! D41 D(6,7,8,3) -0.015 estimate D2E/DX2 ! ! D42 D(6,7,8,9) 178.3105 estimate D2E/DX2 ! ! D43 D(10,7,8,3) -179.4255 estimate D2E/DX2 ! ! D44 D(10,7,8,9) -1.1 estimate D2E/DX2 ! ! D45 D(6,11,13,14) 60.0606 estimate D2E/DX2 ! ! D46 D(6,11,13,15) -179.7239 estimate D2E/DX2 ! ! D47 D(6,11,13,16) -59.279 estimate D2E/DX2 ! ! D48 D(12,11,13,14) -119.4589 estimate D2E/DX2 ! ! D49 D(12,11,13,15) 0.7566 estimate D2E/DX2 ! ! D50 D(12,11,13,16) 121.2014 estimate D2E/DX2 ! ! D51 D(1,19,20,21) 0.1661 estimate D2E/DX2 ! ! D52 D(1,19,20,25) -178.9417 estimate D2E/DX2 ! ! D53 D(29,19,20,21) 179.7624 estimate D2E/DX2 ! ! D54 D(29,19,20,25) 0.6547 estimate D2E/DX2 ! ! D55 D(19,20,21,22) -0.3993 estimate D2E/DX2 ! ! D56 D(19,20,21,24) 179.0291 estimate D2E/DX2 ! ! D57 D(25,20,21,22) 178.7117 estimate D2E/DX2 ! ! D58 D(25,20,21,24) -1.8599 estimate D2E/DX2 ! ! D59 D(19,20,25,26) -19.1846 estimate D2E/DX2 ! ! D60 D(19,20,25,27) 100.6369 estimate D2E/DX2 ! ! D61 D(19,20,25,28) -139.9664 estimate D2E/DX2 ! ! D62 D(21,20,25,26) 161.7376 estimate D2E/DX2 ! ! D63 D(21,20,25,27) -78.4409 estimate D2E/DX2 ! ! D64 D(21,20,25,28) 40.9558 estimate D2E/DX2 ! ! D65 D(20,21,22,2) 0.3434 estimate D2E/DX2 ! ! D66 D(20,21,22,23) 178.4386 estimate D2E/DX2 ! ! D67 D(24,21,22,2) -179.0862 estimate D2E/DX2 ! ! D68 D(24,21,22,23) -0.9909 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= 31 Number of steps in this run= 160 maximum allowed number of steps= 180. 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 1.399554 3 6 0 1.265529 0.000000 2.169136 4 6 0 2.507625 0.000000 1.521134 5 6 0 3.692357 -0.000551 2.242190 6 6 0 3.679748 -0.000291 3.640703 7 6 0 2.441420 0.000334 4.293306 8 6 0 1.260781 0.000322 3.573306 9 1 0 0.316235 -0.027033 4.103043 10 1 0 2.431772 -0.008738 5.376100 11 6 0 4.927367 -0.000320 4.462293 12 8 0 4.871336 0.004794 5.678296 13 6 0 6.271840 0.004347 3.760293 14 1 0 6.379321 0.892049 3.130495 15 1 0 7.057667 -0.001334 4.512651 16 1 0 6.380264 -0.870761 3.113894 17 1 0 4.631851 0.009169 1.703710 18 1 0 2.546136 0.028541 0.439058 19 6 0 -1.188793 -0.000224 -0.718073 20 6 0 -2.425612 0.002224 -0.072316 21 6 0 -2.427267 0.008501 1.324643 22 6 0 -1.242773 0.003920 2.046611 23 1 0 -1.283255 0.034815 3.128922 24 1 0 -3.372742 0.026559 1.857086 25 6 0 -3.716281 -0.021788 -0.850046 26 1 0 -3.564994 0.294366 -1.883671 27 1 0 -4.142271 -1.030180 -0.872686 28 1 0 -4.464450 0.635327 -0.400443 29 1 0 -1.153562 -0.009003 -1.802497 30 1 0 0.941058 -0.026728 -0.536446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399554 0.000000 3 C 2.511317 1.481154 0.000000 4 C 2.932922 2.510571 1.400967 0.000000 5 C 4.319829 3.787286 2.427928 1.386908 0.000000 6 C 5.176415 4.308514 2.827361 2.422075 1.398570 7 C 4.938928 3.786071 2.427925 2.772963 2.402482 8 C 3.789207 2.512920 1.404179 2.401256 2.772081 9 H 4.115301 2.722056 2.154504 3.386617 3.855085 10 H 5.900512 4.661170 3.412451 3.855722 3.377948 11 C 6.647631 5.801665 4.320605 3.808617 2.540493 12 O 7.481510 6.483639 5.031509 4.782170 3.632746 13 C 7.312715 6.701424 5.253090 4.379860 2.993058 14 H 7.161807 6.669906 5.279283 4.286703 2.967422 15 H 8.377034 7.713757 6.248275 5.445371 4.059595 16 H 7.152784 6.663704 5.273643 4.276966 2.956683 17 H 4.935256 4.641836 3.398357 2.132077 1.082915 18 H 2.583872 2.721429 2.152658 1.083137 2.136809 19 C 1.388833 2.428492 3.789415 4.321753 5.708659 20 C 2.426690 2.837252 4.318406 5.184198 6.541138 21 C 2.765209 2.428438 3.788137 4.938810 6.188035 22 C 2.394393 1.401136 2.511295 3.787034 4.939006 23 H 3.382028 2.153757 2.723729 4.117884 5.054133 24 H 3.850307 3.403737 4.648831 5.890015 7.075639 25 C 3.812321 4.344182 5.825320 6.660328 8.028093 26 H 4.042778 4.855451 6.312357 6.968217 8.353374 27 H 4.356749 4.835572 6.289535 7.142322 8.493762 28 H 4.527175 4.855404 6.311817 7.259885 8.597753 29 H 2.140043 3.403516 4.650371 4.944785 6.312092 30 H 1.083550 2.152767 2.725100 2.586210 3.910390 6 7 8 9 10 6 C 0.000000 7 C 1.399767 0.000000 8 C 2.419906 1.382862 0.000000 9 H 3.395246 2.133860 1.083299 0.000000 10 H 2.137549 1.082875 2.149737 2.469111 0.000000 11 C 1.493841 2.491684 3.772817 4.625183 2.657651 12 O 2.360443 2.796911 4.179367 4.819894 2.458247 13 C 2.594854 3.867330 5.014548 5.965543 4.166188 14 H 2.888646 4.201708 5.214471 6.208991 4.630043 15 H 3.488643 4.621456 5.872501 6.753914 4.705795 16 H 2.885833 4.202893 5.213343 6.201834 4.631549 17 H 2.158364 3.391766 3.854813 4.937879 4.281018 18 H 3.396533 3.855773 3.387690 4.289561 4.938507 19 C 6.534648 6.188083 4.941290 5.050642 7.088548 20 C 7.145764 6.538093 5.184598 4.995218 7.299283 21 C 6.531451 5.702381 4.319520 3.904814 6.326521 22 C 5.174202 4.315197 2.932336 2.580770 4.958623 23 H 4.989445 3.902587 2.582787 1.873794 4.342020 24 H 7.274588 6.303993 4.941218 4.319229 6.788011 25 C 8.652660 8.023206 6.658654 6.387041 8.750064 26 H 9.115472 8.620819 7.290622 7.141987 9.421112 27 H 9.089298 8.431750 7.072606 6.755920 9.127361 28 H 9.113882 8.374099 6.998013 6.601141 9.018933 29 H 7.279381 7.076920 5.893081 6.085724 8.024144 30 H 4.994968 5.057502 4.122259 4.681375 6.097603 11 12 13 14 15 11 C 0.000000 12 O 1.217305 0.000000 13 C 1.516718 2.374900 0.000000 14 H 2.162910 3.090717 1.093715 0.000000 15 H 2.130896 2.477662 1.087933 1.780068 0.000000 16 H 2.164892 3.101551 1.093344 1.762889 1.780815 17 H 2.774383 3.981797 2.630423 2.422570 3.711448 18 H 4.675202 5.732079 4.991198 4.762645 6.078566 19 C 8.015211 8.811284 8.701542 8.537211 9.765479 20 C 8.638807 9.290586 9.504450 9.411515 10.533495 21 C 7.995972 8.498466 9.033653 9.033147 10.006372 22 C 6.626173 7.111362 7.707537 7.749832 8.659024 23 H 6.352239 6.661772 7.581493 7.710378 8.454999 24 H 8.699404 9.086635 9.830598 9.872860 10.763189 25 C 10.145641 10.787359 11.000839 10.890407 12.034820 26 H 10.605579 11.333087 11.344680 11.152959 12.403279 27 H 10.572651 11.190695 11.445019 11.420346 12.469924 28 H 10.595116 11.158205 11.531600 11.407050 12.542050 29 H 8.730714 9.605304 9.278007 9.049344 10.358834 30 H 6.393649 7.353306 6.846910 6.623089 7.931390 16 17 18 19 20 16 H 0.000000 17 H 2.412435 0.000000 18 H 4.760675 2.439247 0.000000 19 C 8.528330 6.304365 3.910175 0.000000 20 C 9.405183 7.277506 4.998047 1.395253 0.000000 21 C 9.030345 7.069289 5.051673 2.388846 1.396974 22 C 7.746925 5.884625 4.115904 2.765215 2.426719 23 H 7.716853 6.084437 4.679706 3.848315 3.399113 24 H 9.874506 8.006081 6.086372 3.376655 2.149475 25 C 10.879971 8.730059 6.393917 2.531023 1.507072 26 H 11.191127 8.952034 6.543061 2.663031 2.159756 27 H 11.253531 9.203438 6.897561 3.131733 2.157167 28 H 11.498986 9.357469 7.086697 3.351827 2.159942 29 H 9.037259 6.764970 4.325939 1.085031 2.147501 30 H 6.604720 4.317585 1.879079 2.137745 3.398635 21 22 23 24 25 21 C 0.000000 22 C 1.387186 0.000000 23 H 2.136558 1.083508 0.000000 24 H 1.085239 2.138504 2.446137 0.000000 25 C 2.528190 3.809136 4.664226 2.729271 0.000000 26 H 3.416053 4.574297 5.513601 3.755256 1.091431 27 H 2.974617 4.242493 5.032003 3.026636 1.094913 28 H 2.742070 4.094625 4.789263 2.580478 1.092566 29 H 3.376631 3.850164 4.933319 4.280020 2.734018 30 H 3.848443 3.382639 4.287923 4.933630 4.667888 26 27 28 29 30 26 H 0.000000 27 H 1.763451 0.000000 28 H 1.767835 1.760888 0.000000 29 H 2.431795 3.292375 3.652793 0.000000 30 H 4.714088 5.192322 5.447599 2.447577 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2344314 0.2036517 0.1870746 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 954.0361304282 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.46D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.57D-07 NBFU= 510 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.455629747 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.10957 -10.26211 -10.20188 -10.19378 -10.19267 Alpha occ. eigenvalues -- -10.19130 -10.18799 -10.18555 -10.18412 -10.18381 Alpha occ. eigenvalues -- -10.18361 -10.18349 -10.18106 -10.18078 -10.17608 Alpha occ. eigenvalues -- -10.17445 -1.04355 -0.88626 -0.86592 -0.80721 Alpha occ. eigenvalues -- -0.77108 -0.76561 -0.75600 -0.73865 -0.69737 Alpha occ. eigenvalues -- -0.64038 -0.63733 -0.60247 -0.59195 -0.56397 Alpha occ. eigenvalues -- -0.53417 -0.49426 -0.48850 -0.48034 -0.45830 Alpha occ. eigenvalues -- -0.44936 -0.44910 -0.44483 -0.44439 -0.43248 Alpha occ. eigenvalues -- -0.42515 -0.42260 -0.40104 -0.39939 -0.39633 Alpha occ. eigenvalues -- -0.37828 -0.37465 -0.36604 -0.35707 -0.35562 Alpha occ. eigenvalues -- -0.33906 -0.29237 -0.27264 -0.26542 -0.25690 Alpha occ. eigenvalues -- -0.23254 Alpha virt. eigenvalues -- -0.07685 -0.03668 -0.02041 -0.01175 -0.00470 Alpha virt. eigenvalues -- 0.00306 0.01234 0.01576 0.03113 0.03193 Alpha virt. eigenvalues -- 0.03531 0.04026 0.04180 0.04852 0.05199 Alpha virt. eigenvalues -- 0.05414 0.06103 0.06729 0.06927 0.07338 Alpha virt. eigenvalues -- 0.08181 0.08570 0.08923 0.09124 0.09316 Alpha virt. eigenvalues -- 0.11004 0.11052 0.11290 0.12075 0.12347 Alpha virt. eigenvalues -- 0.12769 0.13429 0.13760 0.13910 0.14305 Alpha virt. eigenvalues -- 0.14624 0.14762 0.15396 0.15644 0.15937 Alpha virt. eigenvalues -- 0.16167 0.17041 0.17479 0.17734 0.18256 Alpha virt. eigenvalues -- 0.18740 0.19030 0.19446 0.19881 0.20094 Alpha virt. eigenvalues -- 0.20277 0.20429 0.20740 0.21420 0.21545 Alpha virt. eigenvalues -- 0.22015 0.22395 0.22734 0.22977 0.23329 Alpha virt. eigenvalues -- 0.23696 0.23821 0.24283 0.24756 0.25070 Alpha virt. eigenvalues -- 0.25660 0.26282 0.27088 0.27526 0.28315 Alpha virt. eigenvalues -- 0.28460 0.28848 0.29431 0.29773 0.30855 Alpha virt. eigenvalues -- 0.31051 0.31640 0.32347 0.33113 0.33566 Alpha virt. eigenvalues -- 0.34054 0.34557 0.34925 0.35498 0.37222 Alpha virt. eigenvalues -- 0.37806 0.38576 0.40415 0.40739 0.41290 Alpha virt. eigenvalues -- 0.41818 0.42573 0.44434 0.44806 0.45611 Alpha virt. eigenvalues -- 0.46141 0.46273 0.47046 0.48012 0.50002 Alpha virt. eigenvalues -- 0.50146 0.51075 0.51221 0.51760 0.52067 Alpha virt. eigenvalues -- 0.52547 0.52781 0.53539 0.53887 0.54451 Alpha virt. eigenvalues -- 0.54823 0.55272 0.55598 0.55761 0.56113 Alpha virt. eigenvalues -- 0.56753 0.56877 0.58075 0.59086 0.59409 Alpha virt. eigenvalues -- 0.59950 0.60573 0.60960 0.61160 0.62356 Alpha virt. eigenvalues -- 0.62967 0.63718 0.64093 0.65032 0.65699 Alpha virt. eigenvalues -- 0.66153 0.66827 0.67083 0.67775 0.67963 Alpha virt. eigenvalues -- 0.68238 0.69017 0.69105 0.70360 0.70427 Alpha virt. eigenvalues -- 0.71436 0.71893 0.71962 0.72707 0.73863 Alpha virt. eigenvalues -- 0.74782 0.75479 0.76140 0.76576 0.77196 Alpha virt. eigenvalues -- 0.78219 0.79376 0.80108 0.80166 0.80664 Alpha virt. eigenvalues -- 0.81329 0.81411 0.82599 0.82963 0.83346 Alpha virt. eigenvalues -- 0.83787 0.84987 0.85436 0.85955 0.87734 Alpha virt. eigenvalues -- 0.88054 0.88612 0.88768 0.90339 0.91454 Alpha virt. eigenvalues -- 0.93384 0.94495 0.95061 0.96917 0.98082 Alpha virt. eigenvalues -- 0.99499 1.00154 1.00609 1.02534 1.04028 Alpha virt. eigenvalues -- 1.04351 1.05128 1.05892 1.08205 1.08719 Alpha virt. eigenvalues -- 1.09089 1.10048 1.10641 1.12160 1.13003 Alpha virt. eigenvalues -- 1.13177 1.13338 1.13920 1.16861 1.16996 Alpha virt. eigenvalues -- 1.17612 1.19642 1.20018 1.21451 1.22051 Alpha virt. eigenvalues -- 1.22859 1.23321 1.24365 1.24580 1.27187 Alpha virt. eigenvalues -- 1.27489 1.28088 1.29069 1.30398 1.30572 Alpha virt. eigenvalues -- 1.31099 1.31776 1.33480 1.33498 1.34104 Alpha virt. eigenvalues -- 1.35387 1.37165 1.37654 1.38071 1.38518 Alpha virt. eigenvalues -- 1.41159 1.41911 1.42082 1.43812 1.44715 Alpha virt. eigenvalues -- 1.45578 1.48083 1.50354 1.50565 1.51863 Alpha virt. eigenvalues -- 1.55742 1.57021 1.57556 1.59061 1.62327 Alpha virt. eigenvalues -- 1.64442 1.64570 1.66362 1.69797 1.70536 Alpha virt. eigenvalues -- 1.71292 1.72126 1.73094 1.73763 1.75382 Alpha virt. eigenvalues -- 1.76791 1.77515 1.78368 1.79171 1.81517 Alpha virt. eigenvalues -- 1.81766 1.82647 1.83220 1.84390 1.86612 Alpha virt. eigenvalues -- 1.88057 1.91058 1.93430 1.96185 1.97045 Alpha virt. eigenvalues -- 1.97831 1.99363 2.03426 2.04797 2.06565 Alpha virt. eigenvalues -- 2.08919 2.15019 2.17178 2.19980 2.21313 Alpha virt. eigenvalues -- 2.23913 2.24809 2.25436 2.28856 2.31297 Alpha virt. eigenvalues -- 2.32703 2.34586 2.35105 2.35821 2.36564 Alpha virt. eigenvalues -- 2.37920 2.39385 2.41874 2.46300 2.49456 Alpha virt. eigenvalues -- 2.50927 2.55950 2.58475 2.60542 2.62247 Alpha virt. eigenvalues -- 2.64056 2.64546 2.65546 2.66131 2.66771 Alpha virt. eigenvalues -- 2.68902 2.71270 2.72049 2.73001 2.75126 Alpha virt. eigenvalues -- 2.76011 2.76304 2.77101 2.78216 2.78565 Alpha virt. eigenvalues -- 2.78976 2.80673 2.81198 2.86725 2.87213 Alpha virt. eigenvalues -- 2.88706 2.89104 2.91460 2.92258 2.93125 Alpha virt. eigenvalues -- 2.94055 2.95769 2.98400 2.99912 3.02946 Alpha virt. eigenvalues -- 3.04594 3.04829 3.07805 3.08462 3.10276 Alpha virt. eigenvalues -- 3.10841 3.12192 3.13402 3.13930 3.15273 Alpha virt. eigenvalues -- 3.15645 3.16420 3.17239 3.19191 3.21690 Alpha virt. eigenvalues -- 3.22251 3.24379 3.26488 3.28893 3.30085 Alpha virt. eigenvalues -- 3.30524 3.31387 3.32382 3.33702 3.34275 Alpha virt. eigenvalues -- 3.34733 3.35929 3.36482 3.37011 3.37638 Alpha virt. eigenvalues -- 3.38071 3.41337 3.43936 3.44496 3.45661 Alpha virt. eigenvalues -- 3.46518 3.47284 3.48390 3.49293 3.50757 Alpha virt. eigenvalues -- 3.51770 3.52700 3.53796 3.55149 3.55565 Alpha virt. eigenvalues -- 3.55898 3.56191 3.56992 3.57714 3.58543 Alpha virt. eigenvalues -- 3.59501 3.61178 3.61544 3.62906 3.64376 Alpha virt. eigenvalues -- 3.64872 3.65308 3.66916 3.67521 3.67669 Alpha virt. eigenvalues -- 3.68485 3.70966 3.72518 3.73187 3.74856 Alpha virt. eigenvalues -- 3.77250 3.77663 3.78805 3.80117 3.80157 Alpha virt. eigenvalues -- 3.82887 3.83596 3.83765 3.84748 3.87425 Alpha virt. eigenvalues -- 3.89933 3.91153 3.93061 3.94108 3.99654 Alpha virt. eigenvalues -- 4.00432 4.01517 4.05808 4.06777 4.07935 Alpha virt. eigenvalues -- 4.09621 4.11904 4.14471 4.15286 4.16972 Alpha virt. eigenvalues -- 4.17536 4.19491 4.22177 4.23990 4.28746 Alpha virt. eigenvalues -- 4.30758 4.32697 4.38249 4.46965 4.55518 Alpha virt. eigenvalues -- 4.56507 4.67235 4.67902 4.73864 4.81767 Alpha virt. eigenvalues -- 4.83728 4.86716 5.08534 5.20123 5.30522 Alpha virt. eigenvalues -- 5.32065 5.41728 6.05730 6.82137 6.88407 Alpha virt. eigenvalues -- 7.05731 7.25551 7.30326 23.62358 23.79642 Alpha virt. eigenvalues -- 23.92255 23.94343 23.98974 24.01702 24.05387 Alpha virt. eigenvalues -- 24.06902 24.11400 24.13284 24.17774 24.20477 Alpha virt. eigenvalues -- 24.22793 24.24883 24.31333 50.06313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.685544 0.545438 -0.137787 0.214352 0.144327 -0.161228 2 C 0.545438 5.006671 0.583496 -0.161086 -0.072106 -0.164063 3 C -0.137787 0.583496 5.252442 0.557762 -0.113217 -0.702394 4 C 0.214352 -0.161086 0.557762 5.663817 1.043704 -0.237479 5 C 0.144327 -0.072106 -0.113217 1.043704 5.919858 0.068477 6 C -0.161228 -0.164063 -0.702394 -0.237479 0.068477 6.483471 7 C -0.150918 -0.107207 -0.122122 -0.334567 -0.431209 0.511277 8 C -0.478215 -0.177250 0.557852 -0.254759 -0.446719 -0.101437 9 H 0.001790 -0.004977 -0.038183 0.016321 0.000267 0.004891 10 H 0.000704 0.005149 0.027374 -0.001678 0.006066 -0.047411 11 C -0.020645 -0.002200 -0.149092 0.063456 0.547488 -0.313092 12 O 0.000355 -0.000149 0.034175 -0.011954 -0.127479 -0.028045 13 C 0.001569 -0.001115 0.040091 0.041928 -0.015499 0.019179 14 H -0.000131 0.000193 0.002585 0.002863 0.002949 0.002468 15 H -0.000005 -0.000075 -0.001456 -0.003620 -0.009382 -0.014173 16 H -0.000102 0.000312 0.003010 0.003215 0.005689 -0.003266 17 H 0.001571 0.004704 0.040996 -0.005679 0.398189 -0.097097 18 H 0.004425 -0.004333 -0.038682 0.381977 -0.039160 0.011070 19 C 0.780549 -0.154827 -0.103784 0.176822 0.075390 -0.018030 20 C 0.023798 -0.282851 -0.094612 -0.051652 -0.001326 -0.018141 21 C -0.293960 -0.166683 -0.079662 -0.161957 -0.041162 0.006770 22 C -0.168133 0.556045 -0.143700 -0.375430 -0.122147 -0.053725 23 H 0.021299 -0.036787 0.001848 0.004691 0.001151 -0.003568 24 H -0.001057 0.032556 0.006952 0.001619 0.000053 0.000073 25 C 0.015793 -0.079349 -0.005998 -0.011714 -0.001236 0.000261 26 H 0.008956 0.001534 0.000346 -0.000147 0.000005 -0.000002 27 H 0.002672 0.006644 0.000192 0.000122 0.000000 0.000003 28 H -0.001695 0.000956 0.000251 0.000050 0.000002 0.000001 29 H 0.002585 0.032372 0.006464 -0.000598 -0.000221 0.000016 30 H 0.386064 -0.031649 0.002705 -0.011522 -0.010640 -0.002068 7 8 9 10 11 12 1 C -0.150918 -0.478215 0.001790 0.000704 -0.020645 0.000355 2 C -0.107207 -0.177250 -0.004977 0.005149 -0.002200 -0.000149 3 C -0.122122 0.557852 -0.038183 0.027374 -0.149092 0.034175 4 C -0.334567 -0.254759 0.016321 -0.001678 0.063456 -0.011954 5 C -0.431209 -0.446719 0.000267 0.006066 0.547488 -0.127479 6 C 0.511277 -0.101437 0.004891 -0.047411 -0.313092 -0.028045 7 C 5.604937 0.858008 -0.048299 0.398116 -0.248917 0.106247 8 C 0.858008 5.919469 0.407829 -0.025583 -0.116220 0.067903 9 H -0.048299 0.407829 0.600736 -0.005555 -0.001152 0.000184 10 H 0.398116 -0.025583 -0.005555 0.531975 -0.031754 0.008645 11 C -0.248917 -0.116220 -0.001152 -0.031754 5.990082 0.142593 12 O 0.106247 0.067903 0.000184 0.008645 0.142593 8.282676 13 C -0.109948 -0.006935 -0.000167 0.004927 -0.212941 -0.012771 14 H 0.006388 0.001367 -0.000000 -0.000000 -0.044041 0.002574 15 H 0.001140 0.000054 -0.000001 -0.000019 -0.035049 0.003755 16 H 0.005822 0.001084 -0.000000 0.000000 -0.041261 0.002726 17 H 0.014432 -0.002289 0.000127 -0.000412 -0.009731 0.000215 18 H 0.001379 0.010767 -0.000567 0.000101 -0.003518 0.000010 19 C -0.045913 -0.155708 0.001113 -0.000098 0.001955 -0.000029 20 C -0.002800 -0.074230 -0.002393 0.000123 -0.002016 -0.000003 21 C 0.095717 0.192472 -0.008829 0.000064 0.002357 -0.000097 22 C 0.160220 0.170464 -0.009005 0.003791 -0.007767 -0.000253 23 H -0.013129 -0.014087 0.004062 0.000032 -0.000319 0.000002 24 H -0.000300 0.000401 0.000068 0.000000 0.000005 0.000000 25 C 0.001587 -0.001711 -0.000193 0.000001 -0.000006 -0.000001 26 H 0.000002 0.000030 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 0.000083 0.000000 0.000000 0.000000 -0.000000 28 H -0.000002 -0.000096 0.000000 -0.000000 0.000000 0.000000 29 H 0.000060 0.001402 -0.000000 0.000000 -0.000003 0.000000 30 H 0.001743 0.004945 0.000073 -0.000000 0.000113 0.000000 13 14 15 16 17 18 1 C 0.001569 -0.000131 -0.000005 -0.000102 0.001571 0.004425 2 C -0.001115 0.000193 -0.000075 0.000312 0.004704 -0.004333 3 C 0.040091 0.002585 -0.001456 0.003010 0.040996 -0.038682 4 C 0.041928 0.002863 -0.003620 0.003215 -0.005679 0.381977 5 C -0.015499 0.002949 -0.009382 0.005689 0.398189 -0.039160 6 C 0.019179 0.002468 -0.014173 -0.003266 -0.097097 0.011070 7 C -0.109948 0.006388 0.001140 0.005822 0.014432 0.001379 8 C -0.006935 0.001367 0.000054 0.001084 -0.002289 0.010767 9 H -0.000167 -0.000000 -0.000001 -0.000000 0.000127 -0.000567 10 H 0.004927 -0.000000 -0.000019 0.000000 -0.000412 0.000101 11 C -0.212941 -0.044041 -0.035049 -0.041261 -0.009731 -0.003518 12 O -0.012771 0.002574 0.003755 0.002726 0.000215 0.000010 13 C 5.555693 0.390036 0.442180 0.390240 -0.017063 0.001725 14 H 0.390036 0.550000 -0.021524 -0.034571 -0.000783 -0.000004 15 H 0.442180 -0.021524 0.509689 -0.021654 0.000094 -0.000001 16 H 0.390240 -0.034571 -0.021654 0.550685 -0.000898 -0.000011 17 H -0.017063 -0.000783 0.000094 -0.000898 0.587006 -0.006635 18 H 0.001725 -0.000004 -0.000001 -0.000011 -0.006635 0.604805 19 C -0.000496 -0.000010 0.000001 -0.000004 0.000037 -0.009338 20 C 0.000006 -0.000001 -0.000000 0.000000 0.000019 -0.000980 21 C -0.000277 0.000004 -0.000000 0.000004 -0.000039 0.000262 22 C 0.000569 0.000071 -0.000019 0.000084 0.000780 0.003926 23 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000069 24 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 25 C -0.000016 -0.000000 -0.000000 0.000000 -0.000002 -0.000128 26 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000001 27 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 28 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000071 30 H -0.000009 -0.000000 -0.000000 0.000000 0.000067 0.003679 19 20 21 22 23 24 1 C 0.780549 0.023798 -0.293960 -0.168133 0.021299 -0.001057 2 C -0.154827 -0.282851 -0.166683 0.556045 -0.036787 0.032556 3 C -0.103784 -0.094612 -0.079662 -0.143700 0.001848 0.006952 4 C 0.176822 -0.051652 -0.161957 -0.375430 0.004691 0.001619 5 C 0.075390 -0.001326 -0.041162 -0.122147 0.001151 0.000053 6 C -0.018030 -0.018141 0.006770 -0.053725 -0.003568 0.000073 7 C -0.045913 -0.002800 0.095717 0.160220 -0.013129 -0.000300 8 C -0.155708 -0.074230 0.192472 0.170464 -0.014087 0.000401 9 H 0.001113 -0.002393 -0.008829 -0.009005 0.004062 0.000068 10 H -0.000098 0.000123 0.000064 0.003791 0.000032 0.000000 11 C 0.001955 -0.002016 0.002357 -0.007767 -0.000319 0.000005 12 O -0.000029 -0.000003 -0.000097 -0.000253 0.000002 0.000000 13 C -0.000496 0.000006 -0.000277 0.000569 -0.000001 0.000000 14 H -0.000010 -0.000001 0.000004 0.000071 -0.000000 -0.000000 15 H 0.000001 -0.000000 -0.000000 -0.000019 0.000000 0.000000 16 H -0.000004 0.000000 0.000004 0.000084 -0.000000 -0.000000 17 H 0.000037 0.000019 -0.000039 0.000780 -0.000000 0.000000 18 H -0.009338 -0.000980 0.000262 0.003926 0.000069 -0.000000 19 C 5.476462 0.536431 -0.234398 -0.244082 0.003232 0.018876 20 C 0.536431 5.115839 0.486479 -0.020031 0.014869 -0.073700 21 C -0.234398 0.486479 5.489410 0.763661 -0.053872 0.380931 22 C -0.244082 -0.020031 0.763661 5.475589 0.389129 -0.016946 23 H 0.003232 0.014869 -0.053872 0.389129 0.604323 -0.006834 24 H 0.018876 -0.073700 0.380931 -0.016946 -0.006834 0.589583 25 C -0.023270 0.104720 -0.068732 -0.029878 0.001985 -0.016341 26 H 0.019589 -0.110484 -0.001969 -0.000253 0.000024 -0.000121 27 H 0.000265 0.030143 -0.028336 -0.004583 -0.000001 0.001066 28 H -0.008293 -0.070578 0.012814 0.006565 -0.000043 0.002860 29 H 0.384143 -0.086855 0.007351 -0.001578 0.000113 -0.000457 30 H -0.053767 0.007112 0.003637 0.017303 -0.000612 0.000115 25 26 27 28 29 30 1 C 0.015793 0.008956 0.002672 -0.001695 0.002585 0.386064 2 C -0.079349 0.001534 0.006644 0.000956 0.032372 -0.031649 3 C -0.005998 0.000346 0.000192 0.000251 0.006464 0.002705 4 C -0.011714 -0.000147 0.000122 0.000050 -0.000598 -0.011522 5 C -0.001236 0.000005 0.000000 0.000002 -0.000221 -0.010640 6 C 0.000261 -0.000002 0.000003 0.000001 0.000016 -0.002068 7 C 0.001587 0.000002 0.000000 -0.000002 0.000060 0.001743 8 C -0.001711 0.000030 0.000083 -0.000096 0.001402 0.004945 9 H -0.000193 -0.000000 0.000000 0.000000 -0.000000 0.000073 10 H 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000006 -0.000000 0.000000 0.000000 -0.000003 0.000113 12 O -0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 13 C -0.000016 0.000000 0.000000 0.000000 0.000000 -0.000009 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000002 -0.000000 -0.000000 0.000000 0.000000 0.000067 18 H -0.000128 0.000001 0.000000 -0.000000 0.000071 0.003679 19 C -0.023270 0.019589 0.000265 -0.008293 0.384143 -0.053767 20 C 0.104720 -0.110484 0.030143 -0.070578 -0.086855 0.007112 21 C -0.068732 -0.001969 -0.028336 0.012814 0.007351 0.003637 22 C -0.029878 -0.000253 -0.004583 0.006565 -0.001578 0.017303 23 H 0.001985 0.000024 -0.000001 -0.000043 0.000113 -0.000612 24 H -0.016341 -0.000121 0.001066 0.002860 -0.000457 0.000115 25 C 5.321117 0.450136 0.347717 0.424513 -0.013135 0.001675 26 H 0.450136 0.561260 -0.029058 -0.025489 0.004843 -0.000082 27 H 0.347717 -0.029058 0.565352 -0.035128 0.000458 0.000013 28 H 0.424513 -0.025489 -0.035128 0.565568 -0.000123 0.000025 29 H -0.013135 0.004843 0.000458 -0.000123 0.591033 -0.006780 30 H 0.001675 -0.000082 0.000013 0.000025 -0.006780 0.608003 Mulliken charges: 1 1 C -0.427916 2 C 0.670638 3 C 0.612147 4 C -0.548858 5 C -0.782114 6 C 0.857260 7 C -0.151747 8 C -0.338892 9 H 0.081861 10 H 0.125441 11 C 0.491673 12 O -0.471280 13 C -0.510907 14 H 0.139568 15 H 0.150065 16 H 0.138896 17 H 0.092389 18 H 0.079089 19 C -0.422816 20 C 0.573114 21 C -0.301961 22 C -0.350666 23 H 0.082423 24 H 0.080598 25 C -0.417795 26 H 0.120879 27 H 0.142376 28 H 0.127841 29 H 0.078840 30 H 0.079854 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.348062 2 C 0.670638 3 C 0.612147 4 C -0.469769 5 C -0.689725 6 C 0.857260 7 C -0.026306 8 C -0.257031 11 C 0.491673 12 O -0.471280 13 C -0.082378 19 C -0.343976 20 C 0.573114 21 C -0.221362 22 C -0.268243 25 C -0.026699 Electronic spatial extent (au): = 8075.6061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7133 Y= -0.0333 Z= -3.7944 Tot= 4.1634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.3160 YY= -99.4641 ZZ= -118.3671 XY= 0.0758 XZ= -18.8452 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.3997 YY= 2.2516 ZZ= -16.6514 XY= 0.0758 XZ= -18.8452 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -330.0934 YYY= -0.4794 ZZZ= -781.8105 XYY= -115.0674 XXY= 0.2650 XXZ= -268.0670 XZZ= -271.5266 YZZ= -0.1693 YYZ= -205.7094 XYZ= -0.6335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5704.6518 YYYY= -127.9674 ZZZZ= -6043.1205 XXXY= -3.4543 XXXZ= -2288.6783 YYYX= 0.0367 YYYZ= -1.1685 ZZZX= -3119.0442 ZZZY= -6.4022 XXYY= -1046.1483 XXZZ= -2491.7353 YYZZ= -844.7207 XXYZ= 0.8809 YYXZ= -683.6618 ZZXY= -4.1317 N-N= 9.540361304282D+02 E-N=-3.431034699663D+03 KE= 6.526454974152D+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 -0.002148352 -0.002369800 -0.000247130 2 6 0.000758499 -0.000015423 0.000487998 3 6 -0.000755742 0.000067405 -0.000434085 4 6 0.001035567 0.002121146 0.001654074 5 6 -0.000354797 0.000584672 -0.000208929 6 6 0.000133853 -0.000229052 -0.000255368 7 6 -0.000378567 -0.000625355 -0.000079719 8 6 0.001894779 -0.002170483 0.000173835 9 1 0.003636526 0.001060375 0.001309910 10 1 -0.000023218 0.000296183 -0.000272579 11 6 0.000341429 0.000931851 0.000638994 12 8 -0.000137449 -0.000347573 -0.000160145 13 6 -0.000094408 -0.000157787 -0.000424592 14 1 -0.000030757 -0.000277605 0.000171065 15 1 -0.000090233 -0.000033798 -0.000087373 16 1 0.000066030 0.000154069 0.000111616 17 1 -0.000225954 -0.000301384 0.000107700 18 1 0.002765848 -0.001080813 0.002518495 19 6 0.000907909 -0.000393059 -0.000071513 20 6 -0.000432291 0.000109320 -0.000252627 21 6 0.000309210 0.000298362 0.000734361 22 6 -0.001187189 0.002309218 -0.001745767 23 1 -0.002774660 -0.000971845 -0.002645821 24 1 0.000199736 -0.000305079 -0.000110402 25 6 -0.000065403 -0.000008427 -0.000020385 26 1 -0.000012989 -0.000065640 0.000231786 27 1 0.000053004 0.000193471 -0.000008128 28 1 0.000147052 -0.000157897 -0.000081772 29 1 0.000006927 0.000322531 0.000229938 30 1 -0.003544362 0.001062415 -0.001263436 ------------------------------------------------------------------- Cartesian Forces: Max 0.003636526 RMS 0.001086921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009124360 RMS 0.001647749 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00545 0.00667 0.00672 0.00847 0.01444 Eigenvalues --- 0.01542 0.01700 0.01763 0.02071 0.02100 Eigenvalues --- 0.02134 0.02146 0.02151 0.02156 0.02178 Eigenvalues --- 0.02180 0.02185 0.02187 0.02201 0.02207 Eigenvalues --- 0.02207 0.02230 0.07082 0.07174 0.07182 Eigenvalues --- 0.07355 0.15992 0.15993 0.15994 0.15994 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22001 0.22001 0.22953 0.22955 0.23999 Eigenvalues --- 0.24000 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30685 0.31647 0.33032 Eigenvalues --- 0.34251 0.34387 0.34429 0.34438 0.34518 Eigenvalues --- 0.34648 0.35053 0.35369 0.35393 0.35569 Eigenvalues --- 0.35574 0.35599 0.35618 0.35644 0.35649 Eigenvalues --- 0.41756 0.42156 0.42288 0.42311 0.45409 Eigenvalues --- 0.45561 0.45860 0.45935 0.46741 0.46750 Eigenvalues --- 0.47679 0.48279 0.965881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78231481D-03 EMin= 5.44799312D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02452115 RMS(Int)= 0.00017891 Iteration 2 RMS(Cart)= 0.00020055 RMS(Int)= 0.00009276 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009276 Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000823 Iteration 4 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000894 Iteration 5 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000940 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000968 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64477 0.00310 0.00000 0.00709 0.00712 2.65189 R2 2.62451 -0.00068 0.00000 -0.00142 -0.00142 2.62310 R3 2.04761 -0.00248 0.00000 -0.00694 -0.00694 2.04068 R4 2.79898 0.00912 0.00000 0.02636 0.02636 2.82533 R5 2.64776 0.00309 0.00000 0.00711 0.00714 2.65490 R6 2.64744 0.00304 0.00000 0.00703 0.00706 2.65450 R7 2.65351 0.00309 0.00000 0.00721 0.00724 2.66075 R8 2.62088 -0.00046 0.00000 -0.00097 -0.00097 2.61990 R9 2.04683 -0.00245 0.00000 -0.00683 -0.00683 2.04000 R10 2.64291 -0.00199 0.00000 -0.00469 -0.00472 2.63820 R11 2.04641 -0.00025 0.00000 -0.00070 -0.00070 2.04571 R12 2.64518 -0.00190 0.00000 -0.00451 -0.00454 2.64064 R13 2.82295 0.00018 0.00000 0.00055 0.00055 2.82350 R14 2.61323 -0.00045 0.00000 -0.00092 -0.00092 2.61231 R15 2.04634 -0.00027 0.00000 -0.00077 -0.00077 2.04557 R16 2.04714 -0.00256 0.00000 -0.00715 -0.00715 2.03999 R17 2.30037 -0.00016 0.00000 -0.00016 -0.00016 2.30021 R18 2.86618 -0.00003 0.00000 -0.00008 -0.00008 2.86610 R19 2.06682 -0.00033 0.00000 -0.00094 -0.00094 2.06588 R20 2.05590 -0.00013 0.00000 -0.00036 -0.00036 2.05554 R21 2.06612 -0.00018 0.00000 -0.00053 -0.00053 2.06559 R22 2.63665 -0.00155 0.00000 -0.00365 -0.00368 2.63297 R23 2.05041 -0.00023 0.00000 -0.00065 -0.00065 2.04976 R24 2.63990 -0.00162 0.00000 -0.00382 -0.00386 2.63604 R25 2.84795 -0.00017 0.00000 -0.00052 -0.00052 2.84743 R26 2.62140 -0.00062 0.00000 -0.00130 -0.00130 2.62010 R27 2.05080 -0.00023 0.00000 -0.00066 -0.00066 2.05015 R28 2.04753 -0.00257 0.00000 -0.00718 -0.00718 2.04036 R29 2.06251 -0.00024 0.00000 -0.00069 -0.00069 2.06181 R30 2.06909 -0.00020 0.00000 -0.00058 -0.00058 2.06851 R31 2.06465 -0.00023 0.00000 -0.00066 -0.00066 2.06399 A1 2.11418 0.00285 0.00000 0.01294 0.01291 2.12709 A2 2.08873 0.00150 0.00000 0.01192 0.01179 2.10051 A3 2.07993 -0.00434 0.00000 -0.02422 -0.02435 2.05558 A4 2.11716 0.00292 0.00000 0.01130 0.01124 2.12840 A5 2.05083 -0.00614 0.00000 -0.02381 -0.02372 2.02711 A6 2.11519 0.00322 0.00000 0.01249 0.01243 2.12763 A7 2.11437 0.00293 0.00000 0.01130 0.01124 2.12562 A8 2.11378 0.00330 0.00000 0.01274 0.01268 2.12646 A9 2.05503 -0.00623 0.00000 -0.02404 -0.02396 2.03107 A10 2.11400 0.00280 0.00000 0.01272 0.01270 2.12670 A11 2.08703 0.00153 0.00000 0.01200 0.01189 2.09892 A12 2.08178 -0.00431 0.00000 -0.02412 -0.02423 2.05754 A13 2.10852 0.00097 0.00000 0.00288 0.00286 2.11138 A14 2.07438 -0.00051 0.00000 -0.00152 -0.00154 2.07284 A15 2.10024 -0.00046 0.00000 -0.00126 -0.00127 2.09897 A16 2.06483 -0.00126 0.00000 -0.00702 -0.00705 2.05778 A17 2.14413 0.00070 0.00000 0.00379 0.00380 2.14793 A18 2.07423 0.00056 0.00000 0.00323 0.00325 2.07748 A19 2.10895 0.00096 0.00000 0.00287 0.00285 2.11181 A20 2.06470 -0.00045 0.00000 -0.00122 -0.00124 2.06346 A21 2.10949 -0.00051 0.00000 -0.00156 -0.00157 2.10792 A22 2.11504 0.00276 0.00000 0.01260 0.01258 2.12762 A23 2.08512 0.00162 0.00000 0.01250 0.01239 2.09750 A24 2.08267 -0.00437 0.00000 -0.02450 -0.02461 2.05805 A25 2.10709 0.00001 0.00000 0.00011 -0.00005 2.10704 A26 2.07804 -0.00035 0.00000 -0.00130 -0.00145 2.07659 A27 2.09802 0.00034 0.00000 0.00143 0.00127 2.09929 A28 1.93492 0.00000 0.00000 0.00009 0.00009 1.93501 A29 1.89673 -0.00002 0.00000 -0.00021 -0.00021 1.89652 A30 1.93808 0.00011 0.00000 0.00068 0.00068 1.93875 A31 1.90866 0.00001 0.00000 0.00007 0.00007 1.90874 A32 1.87491 -0.00004 0.00000 -0.00014 -0.00014 1.87477 A33 1.91033 -0.00006 0.00000 -0.00050 -0.00050 1.90982 A34 2.11703 0.00082 0.00000 0.00231 0.00230 2.11933 A35 2.08168 -0.00043 0.00000 -0.00123 -0.00123 2.08045 A36 2.08445 -0.00040 0.00000 -0.00104 -0.00105 2.08340 A37 2.05316 -0.00120 0.00000 -0.00664 -0.00668 2.04648 A38 2.11799 0.00064 0.00000 0.00348 0.00350 2.12149 A39 2.11193 0.00056 0.00000 0.00317 0.00318 2.11511 A40 2.11697 0.00085 0.00000 0.00241 0.00240 2.11937 A41 2.08487 -0.00042 0.00000 -0.00116 -0.00116 2.08370 A42 2.08131 -0.00043 0.00000 -0.00120 -0.00120 2.08011 A43 2.11418 0.00282 0.00000 0.01282 0.01279 2.12696 A44 2.08808 0.00154 0.00000 0.01213 0.01201 2.10008 A45 2.08046 -0.00434 0.00000 -0.02422 -0.02434 2.05611 A46 1.94486 -0.00003 0.00000 -0.00021 -0.00021 1.94465 A47 1.93750 0.00004 0.00000 0.00028 0.00028 1.93778 A48 1.94390 0.00000 0.00000 -0.00001 -0.00001 1.94389 A49 1.87667 -0.00000 0.00000 0.00001 0.00001 1.87667 A50 1.88643 0.00002 0.00000 0.00010 0.00010 1.88653 A51 1.87130 -0.00003 0.00000 -0.00017 -0.00017 1.87113 D1 3.14140 0.00008 0.00000 0.00777 0.00769 -3.13409 D2 -0.00334 0.00009 0.00000 -0.00014 -0.00012 -0.00346 D3 0.02839 -0.00050 0.00000 -0.01808 -0.01838 0.01002 D4 -3.11635 -0.00050 0.00000 -0.02600 -0.02619 3.14064 D5 0.00225 -0.00018 0.00000 -0.00555 -0.00551 -0.00326 D6 -3.13231 -0.00036 0.00000 -0.01358 -0.01351 3.13737 D7 3.11540 0.00050 0.00000 0.02075 0.02049 3.13589 D8 -0.01916 0.00032 0.00000 0.01272 0.01248 -0.00667 D9 0.00000 0.00034 0.00000 0.00000 -0.00000 -0.00000 D10 3.14132 0.00036 0.00000 0.00972 0.00979 -3.13207 D11 -3.13832 0.00035 0.00000 0.00827 0.00832 -3.13000 D12 0.00300 0.00037 0.00000 0.01799 0.01812 0.02112 D13 -0.00071 0.00009 0.00000 0.00746 0.00739 0.00668 D14 -3.10892 -0.00045 0.00000 -0.01785 -0.01815 -3.12707 D15 3.13773 0.00010 0.00000 -0.00044 -0.00042 3.13731 D16 0.02953 -0.00044 0.00000 -0.02576 -0.02596 0.00356 D17 -3.14113 0.00003 0.00000 0.00593 0.00585 -3.13528 D18 0.03030 -0.00048 0.00000 -0.01695 -0.01722 0.01308 D19 0.00072 0.00001 0.00000 -0.00348 -0.00345 -0.00272 D20 -3.11103 -0.00050 0.00000 -0.02636 -0.02652 -3.13755 D21 -3.14158 0.00002 0.00000 -0.00382 -0.00379 3.13781 D22 0.02928 -0.00049 0.00000 -0.02764 -0.02782 0.00146 D23 -0.00025 0.00005 0.00000 0.00559 0.00551 0.00526 D24 -3.11258 -0.00047 0.00000 -0.01823 -0.01852 -3.13109 D25 -0.00069 -0.00006 0.00000 -0.00056 -0.00050 -0.00120 D26 -3.13137 -0.00029 0.00000 -0.01107 -0.01099 3.14083 D27 3.11115 0.00055 0.00000 0.02287 0.02263 3.13378 D28 -0.01952 0.00031 0.00000 0.01235 0.01215 -0.00737 D29 0.00017 0.00004 0.00000 0.00256 0.00253 0.00270 D30 -3.14116 0.00003 0.00000 0.00065 0.00062 -3.14054 D31 3.13068 0.00029 0.00000 0.01323 0.01317 -3.13934 D32 -0.01065 0.00027 0.00000 0.01132 0.01126 0.00061 D33 0.00031 0.00001 0.00000 -0.00047 -0.00050 -0.00020 D34 3.13187 0.00026 0.00000 0.00920 0.00913 3.14100 D35 -3.14154 0.00003 0.00000 0.00136 0.00133 -3.14021 D36 -0.00998 0.00027 0.00000 0.01103 0.01096 0.00098 D37 3.13693 0.00014 0.00000 0.01628 0.01628 -3.12998 D38 0.00377 -0.00014 0.00000 -0.01674 -0.01672 -0.01296 D39 -0.00440 0.00012 0.00000 0.01437 0.01435 0.00995 D40 -3.13756 -0.00016 0.00000 -0.01865 -0.01865 3.12697 D41 -0.00026 -0.00006 0.00000 -0.00368 -0.00365 -0.00391 D42 3.11210 0.00055 0.00000 0.02071 0.02045 3.13255 D43 -3.13157 -0.00031 0.00000 -0.01360 -0.01353 3.13809 D44 -0.01920 0.00030 0.00000 0.01079 0.01057 -0.00863 D45 1.04826 0.00014 0.00000 0.01580 0.01580 1.06406 D46 -3.13677 0.00014 0.00000 0.01581 0.01582 -3.12095 D47 -1.03461 0.00012 0.00000 0.01547 0.01548 -1.01914 D48 -2.08495 -0.00014 0.00000 -0.01704 -0.01704 -2.10199 D49 0.01320 -0.00013 0.00000 -0.01702 -0.01703 -0.00382 D50 2.11536 -0.00016 0.00000 -0.01736 -0.01737 2.09800 D51 0.00290 0.00009 0.00000 0.00387 0.00382 0.00672 D52 -3.12312 0.00009 0.00000 0.00378 0.00373 -3.11939 D53 3.13745 0.00027 0.00000 0.01191 0.01183 -3.13391 D54 0.01143 0.00027 0.00000 0.01183 0.01175 0.02317 D55 -0.00697 0.00010 0.00000 0.00351 0.00346 -0.00351 D56 3.12465 0.00026 0.00000 0.00935 0.00926 3.13390 D57 3.11911 0.00009 0.00000 0.00360 0.00355 3.12266 D58 -0.03246 0.00025 0.00000 0.00943 0.00935 -0.02312 D59 -0.33483 -0.00002 0.00000 -0.00088 -0.00088 -0.33571 D60 1.75645 -0.00002 0.00000 -0.00082 -0.00082 1.75562 D61 -2.44287 -0.00002 0.00000 -0.00086 -0.00086 -2.44374 D62 2.82285 0.00000 0.00000 -0.00088 -0.00088 2.82197 D63 -1.36905 0.00001 0.00000 -0.00082 -0.00082 -1.36988 D64 0.71481 0.00000 0.00000 -0.00086 -0.00086 0.71395 D65 0.00599 -0.00019 0.00000 -0.00931 -0.00929 -0.00329 D66 3.11434 0.00046 0.00000 0.01658 0.01630 3.13064 D67 -3.12564 -0.00034 0.00000 -0.01513 -0.01507 -3.14072 D68 -0.01730 0.00031 0.00000 0.01076 0.01052 -0.00678 Item Value Threshold Converged? Maximum Force 0.009124 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.086331 0.001800 NO RMS Displacement 0.024479 0.001200 NO Predicted change in Energy=-9.077317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024175 -0.003621 -0.006480 2 6 0 -0.008339 0.000026 1.396747 3 6 0 1.269129 0.007816 2.173502 4 6 0 2.521721 0.011891 1.537748 5 6 0 3.707109 0.011683 2.256735 6 6 0 3.700642 0.008811 3.652792 7 6 0 2.462714 0.002819 4.300963 8 6 0 1.282364 0.000069 3.581429 9 1 0 0.354356 -0.013190 4.132774 10 1 0 2.451550 -0.000001 5.383370 11 6 0 4.948978 0.009781 4.473819 12 8 0 4.893654 -0.004980 5.689691 13 6 0 6.291958 -0.003114 3.769162 14 1 0 6.410879 0.883964 3.141411 15 1 0 7.078810 -0.021722 4.519966 16 1 0 6.387403 -0.877929 3.120795 17 1 0 4.644650 0.014215 1.715526 18 1 0 2.584782 0.021625 0.460115 19 6 0 -1.211154 -0.002006 -0.726100 20 6 0 -2.448774 -0.000537 -0.086103 21 6 0 -2.446598 0.007575 1.308805 22 6 0 -1.262418 0.009765 2.029975 23 1 0 -1.328940 0.026604 3.107502 24 1 0 -3.391040 0.016230 1.842607 25 6 0 -3.738835 -0.027288 -0.864214 26 1 0 -3.587524 0.288533 -1.897551 27 1 0 -4.163129 -1.036070 -0.886625 28 1 0 -4.488135 0.628502 -0.415409 29 1 0 -1.172809 -0.000972 -1.810108 30 1 0 0.901478 -0.010162 -0.562596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403321 0.000000 3 C 2.534775 1.495103 0.000000 4 C 2.977661 2.534014 1.404702 0.000000 5 C 4.364040 3.813695 2.439403 1.386393 0.000000 6 C 5.221559 4.341239 2.846148 2.421420 1.396074 7 C 4.973803 3.813211 2.439418 2.763859 2.393212 8 C 3.818396 2.537469 1.408011 2.390141 2.763030 9 H 4.156537 2.759994 2.162406 3.381163 3.842017 10 H 5.931248 4.684465 3.420736 3.846281 3.369334 11 C 6.693691 5.834677 4.339672 3.809474 2.541201 12 O 7.525383 6.516051 5.049845 4.781734 3.632266 13 C 7.358600 6.732169 5.270205 4.381109 2.994846 14 H 7.218514 6.710556 5.304911 4.296254 2.975551 15 H 8.422673 7.744846 6.265713 5.446266 4.060997 16 H 7.186974 6.681965 5.280023 4.270985 2.953301 17 H 4.976298 4.663918 3.406454 2.130361 1.082542 18 H 2.650472 2.757177 2.160285 1.079521 2.118386 19 C 1.388084 2.439928 3.815703 4.365725 5.752113 20 C 2.425908 2.855620 4.350710 5.229040 6.586647 21 C 2.756490 2.439856 3.815013 4.973593 6.226290 22 C 2.383395 1.404915 2.535613 3.816019 4.974697 23 H 3.376419 2.161336 2.760918 4.158357 5.107427 24 H 3.841263 3.411997 4.671910 5.920617 7.110221 25 C 3.812476 4.362258 5.857359 6.705634 8.073656 26 H 4.044621 4.873007 6.343449 7.014320 8.399190 27 H 4.355634 4.852789 6.321669 7.187700 8.539270 28 H 4.527002 4.873137 6.343012 7.302952 8.641923 29 H 2.138327 3.411731 4.672503 4.985766 6.352399 30 H 1.079880 2.160300 2.760746 2.652757 3.977520 6 7 8 9 10 6 C 0.000000 7 C 1.397364 0.000000 8 C 2.419346 1.382376 0.000000 9 H 3.380606 2.115116 1.079517 0.000000 10 H 2.134294 1.082469 2.148019 2.441800 0.000000 11 C 1.494132 2.492275 3.773660 4.607319 2.657918 12 O 2.360599 2.799659 4.181651 4.798883 2.461245 13 C 2.593955 3.865999 5.013111 5.948733 4.165862 14 H 2.893577 4.208204 5.222696 6.202351 4.635091 15 H 3.487828 4.621353 5.871977 6.735597 4.707173 16 H 2.878891 4.191861 5.200431 6.178150 4.623953 17 H 2.155035 3.383113 3.845356 4.924476 4.273520 18 H 3.382084 3.842833 3.382212 4.297027 4.925105 19 C 6.580315 6.226451 4.977192 5.104861 7.123274 20 C 7.196856 6.585520 5.231843 5.065237 7.343589 21 C 6.578969 5.749294 4.366925 3.977509 6.371341 22 C 5.221637 4.362802 2.980439 2.652593 5.003889 23 H 5.059086 3.975117 2.654095 1.971358 4.412753 24 H 7.319070 6.349027 4.986429 4.390185 6.831774 25 C 8.703475 8.070885 6.706485 6.459436 8.795108 26 H 9.165255 8.666521 7.336092 7.210706 9.463904 27 H 9.139856 8.478924 7.119725 6.829958 9.172800 28 H 9.164624 8.423179 7.047574 6.674388 9.065323 29 H 7.320785 7.110712 5.924234 6.135978 8.054943 30 H 5.060155 5.108016 4.161504 4.727140 6.144700 11 12 13 14 15 11 C 0.000000 12 O 1.217219 0.000000 13 C 1.516674 2.375645 0.000000 14 H 2.162559 3.096114 1.093216 0.000000 15 H 2.130565 2.478598 1.087745 1.779553 0.000000 16 H 2.165126 3.097185 1.093065 1.762170 1.780116 17 H 2.775034 3.982004 2.632745 2.430880 3.713665 18 H 4.658260 5.716648 4.969261 4.751000 6.056447 19 C 8.061422 8.856131 8.746660 8.592903 9.810458 20 C 8.690209 9.341898 9.553191 9.470620 10.582588 21 C 8.044369 8.548193 9.078316 9.087431 10.052154 22 C 6.674864 7.161770 7.752001 7.802500 8.705006 23 H 6.424902 6.737163 7.649625 7.787235 8.525705 24 H 8.745240 9.134367 9.872813 9.925598 10.806825 25 C 10.196768 10.838544 11.049234 10.949526 12.083496 26 H 10.655699 11.383442 11.393018 11.212214 12.451966 27 H 10.623496 11.239946 11.491396 11.476988 12.515643 28 H 10.646430 11.211222 11.581018 11.467552 12.592654 29 H 8.772920 9.646189 9.319389 9.100164 10.399975 30 H 6.461279 7.418125 6.915305 6.698704 7.999500 16 17 18 19 20 16 H 0.000000 17 H 2.409956 0.000000 18 H 4.727403 2.412295 0.000000 19 C 8.561770 6.344465 3.977033 0.000000 20 C 9.440976 7.318657 5.063154 1.393306 0.000000 21 C 9.061291 7.102905 5.102476 2.380600 1.394933 22 C 7.778023 5.915433 4.155183 2.756577 2.425970 23 H 7.769190 6.133639 4.725030 3.835518 3.384357 24 H 9.902083 8.036696 6.133659 3.369050 2.146641 25 C 10.915338 8.771523 6.460989 2.531578 1.506795 26 H 11.226914 8.994346 6.612654 2.665304 2.159087 27 H 11.287079 9.243985 6.961805 3.131966 2.156891 28 H 11.534791 9.398191 7.152692 3.351518 2.159428 29 H 9.068609 6.802438 4.390207 1.084686 2.144826 30 H 6.664515 4.381982 1.969888 2.118965 3.383980 21 22 23 24 25 21 C 0.000000 22 C 1.386497 0.000000 23 H 2.117742 1.079709 0.000000 24 H 1.084892 2.136863 2.419158 0.000000 25 C 2.528459 3.809245 4.645969 2.729420 0.000000 26 H 3.414875 4.572668 5.497305 3.755201 1.091065 27 H 2.975834 4.244344 5.011482 3.025254 1.094608 28 H 2.743417 4.094874 4.770083 2.584014 1.092217 29 H 3.369010 3.841143 4.920164 4.273543 2.734940 30 H 3.835631 3.377020 4.294849 4.920509 4.650137 26 27 28 29 30 26 H 0.000000 27 H 1.762914 0.000000 28 H 1.767321 1.760248 0.000000 29 H 2.433579 3.296401 3.651412 0.000000 30 H 4.692809 5.177618 5.429317 2.420545 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2452521 0.2012220 0.1850970 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 951.5171502545 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.54D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.99D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.001676 0.002708 0.002343 Rot= 1.000000 -0.000238 -0.000102 -0.000251 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456255366 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0043 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 0.000707398 -0.000498529 0.001492307 2 6 0.000911529 0.000984070 0.000576919 3 6 -0.000858150 -0.001058271 -0.000522673 4 6 -0.001782265 0.000579275 0.000021346 5 6 -0.000016714 0.000158081 -0.000059126 6 6 0.000465932 0.000822615 0.000255355 7 6 0.000042384 0.000163732 -0.000013382 8 6 -0.000878134 -0.000165185 -0.001637016 9 1 -0.001037113 0.000211598 0.000520538 10 1 -0.000428975 -0.000111406 0.000021614 11 6 0.000267841 -0.003344136 0.000406831 12 8 -0.000141707 0.001176566 -0.000323586 13 6 -0.000089941 0.001174146 -0.000045740 14 1 0.000180909 -0.000017875 -0.000127688 15 1 0.000038658 0.000024120 -0.000001465 16 1 -0.000222803 -0.000014136 0.000140886 17 1 -0.000182293 0.000105311 -0.000353984 18 1 0.000038129 -0.000226769 -0.001079981 19 6 0.000267749 -0.000122032 0.000002580 20 6 -0.000912385 -0.000029319 -0.000511742 21 6 0.000114768 0.000092533 0.000187469 22 6 0.001746770 0.000061242 -0.000040385 23 1 0.000018801 -0.000193472 0.001167560 24 1 0.000206445 0.000061838 0.000331199 25 6 0.000124911 0.000053711 0.000110651 26 1 0.000026518 -0.000009119 -0.000021875 27 1 0.000044840 -0.000002431 -0.000000829 28 1 0.000010896 -0.000016149 0.000019625 29 1 0.000384210 -0.000051136 0.000024260 30 1 0.000951792 0.000191126 -0.000539670 ------------------------------------------------------------------- Cartesian Forces: Max 0.003344136 RMS 0.000666109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005390576 RMS 0.000676103 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 1 out of 31 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= -6.26D-04 DEPred=-9.08D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0522D-01 Trust test= 6.89D-01 RLast= 1.35D-01 DXMaxT set to 4.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.00672 0.00709 0.00847 0.01443 Eigenvalues --- 0.01539 0.01695 0.01757 0.02065 0.02084 Eigenvalues --- 0.02101 0.02136 0.02146 0.02154 0.02175 Eigenvalues --- 0.02177 0.02184 0.02186 0.02202 0.02207 Eigenvalues --- 0.02211 0.02230 0.07083 0.07173 0.07178 Eigenvalues --- 0.07354 0.15018 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16173 Eigenvalues --- 0.22000 0.22000 0.22945 0.23194 0.23999 Eigenvalues --- 0.24779 0.24994 0.24997 0.24998 0.24999 Eigenvalues --- 0.25000 0.25251 0.30685 0.31644 0.33031 Eigenvalues --- 0.34250 0.34386 0.34427 0.34517 0.34647 Eigenvalues --- 0.35052 0.35339 0.35369 0.35393 0.35571 Eigenvalues --- 0.35588 0.35611 0.35644 0.35649 0.38333 Eigenvalues --- 0.42002 0.42216 0.42239 0.45341 0.45491 Eigenvalues --- 0.45863 0.45870 0.46745 0.46757 0.47641 Eigenvalues --- 0.48198 0.48271 0.965901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.36260455D-04 EMin= 5.44734405D-03 Quartic linear search produced a step of -0.22637. Iteration 1 RMS(Cart)= 0.01926363 RMS(Int)= 0.00043563 Iteration 2 RMS(Cart)= 0.00065724 RMS(Int)= 0.00020857 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00020857 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65189 -0.00152 -0.00161 -0.00015 -0.00177 2.65012 R2 2.62310 -0.00017 0.00032 -0.00078 -0.00046 2.62264 R3 2.04068 0.00109 0.00157 -0.00013 0.00144 2.04212 R4 2.82533 -0.00539 -0.00597 -0.00259 -0.00855 2.81678 R5 2.65490 -0.00162 -0.00162 -0.00033 -0.00195 2.65296 R6 2.65450 -0.00157 -0.00160 -0.00026 -0.00187 2.65263 R7 2.66075 -0.00166 -0.00164 -0.00038 -0.00203 2.65873 R8 2.61990 -0.00007 0.00022 -0.00047 -0.00025 2.61965 R9 2.04000 0.00108 0.00155 -0.00013 0.00142 2.04142 R10 2.63820 0.00084 0.00107 -0.00015 0.00092 2.63912 R11 2.04571 0.00002 0.00016 -0.00021 -0.00005 2.04566 R12 2.64064 0.00082 0.00103 -0.00011 0.00092 2.64155 R13 2.82350 0.00005 -0.00012 0.00032 0.00020 2.82370 R14 2.61231 -0.00005 0.00021 -0.00042 -0.00021 2.61210 R15 2.04557 0.00003 0.00017 -0.00022 -0.00005 2.04552 R16 2.03999 0.00115 0.00162 -0.00007 0.00154 2.04154 R17 2.30021 -0.00033 0.00004 -0.00032 -0.00029 2.29992 R18 2.86610 -0.00008 0.00002 -0.00022 -0.00020 2.86590 R19 2.06588 0.00008 0.00021 -0.00016 0.00005 2.06593 R20 2.05554 0.00003 0.00008 -0.00007 0.00001 2.05555 R21 2.06559 -0.00009 0.00012 -0.00040 -0.00028 2.06532 R22 2.63297 0.00095 0.00083 0.00040 0.00124 2.63420 R23 2.04976 -0.00001 0.00015 -0.00026 -0.00011 2.04965 R24 2.63604 0.00093 0.00087 0.00031 0.00119 2.63724 R25 2.84743 -0.00023 0.00012 -0.00076 -0.00064 2.84679 R26 2.62010 -0.00014 0.00029 -0.00069 -0.00040 2.61970 R27 2.05015 -0.00002 0.00015 -0.00027 -0.00012 2.05003 R28 2.04036 0.00116 0.00163 -0.00007 0.00156 2.04191 R29 2.06181 0.00002 0.00016 -0.00020 -0.00005 2.06177 R30 2.06851 -0.00002 0.00013 -0.00024 -0.00011 2.06840 R31 2.06399 -0.00001 0.00015 -0.00026 -0.00011 2.06388 A1 2.12709 -0.00079 -0.00292 0.00169 -0.00123 2.12586 A2 2.10051 0.00037 -0.00267 0.00553 0.00288 2.10340 A3 2.05558 0.00043 0.00551 -0.00719 -0.00165 2.05393 A4 2.12840 -0.00080 -0.00254 0.00181 -0.00072 2.12768 A5 2.02711 0.00201 0.00537 -0.00276 0.00259 2.02970 A6 2.12763 -0.00121 -0.00281 0.00095 -0.00185 2.12577 A7 2.12562 -0.00080 -0.00255 0.00178 -0.00075 2.12486 A8 2.12646 -0.00123 -0.00287 0.00099 -0.00187 2.12459 A9 2.03107 0.00203 0.00542 -0.00277 0.00264 2.03371 A10 2.12670 -0.00080 -0.00288 0.00161 -0.00127 2.12543 A11 2.09892 0.00038 -0.00269 0.00559 0.00292 2.10184 A12 2.05754 0.00043 0.00549 -0.00714 -0.00163 2.05591 A13 2.11138 -0.00015 -0.00065 0.00095 0.00031 2.11169 A14 2.07284 -0.00033 0.00035 -0.00249 -0.00214 2.07070 A15 2.09897 0.00048 0.00029 0.00154 0.00183 2.10079 A16 2.05778 -0.00015 0.00160 -0.00234 -0.00073 2.05704 A17 2.14793 0.00012 -0.00086 0.00140 0.00054 2.14847 A18 2.07748 0.00003 -0.00074 0.00094 0.00020 2.07768 A19 2.11181 -0.00013 -0.00065 0.00100 0.00035 2.11216 A20 2.06346 0.00051 0.00028 0.00168 0.00197 2.06543 A21 2.10792 -0.00037 0.00036 -0.00268 -0.00232 2.10560 A22 2.12762 -0.00080 -0.00285 0.00156 -0.00129 2.12633 A23 2.09750 0.00032 -0.00280 0.00549 0.00270 2.10021 A24 2.05805 0.00048 0.00557 -0.00700 -0.00140 2.05665 A25 2.10704 -0.00013 0.00001 0.00027 -0.00119 2.10585 A26 2.07659 -0.00009 0.00033 -0.00013 -0.00127 2.07532 A27 2.09929 0.00024 -0.00029 0.00188 0.00012 2.09942 A28 1.93501 0.00038 -0.00002 0.00209 0.00207 1.93707 A29 1.89652 0.00006 0.00005 0.00024 0.00028 1.89680 A30 1.93875 -0.00045 -0.00015 -0.00218 -0.00234 1.93642 A31 1.90874 -0.00010 -0.00002 0.00004 0.00002 1.90875 A32 1.87477 0.00002 0.00003 -0.00005 -0.00002 1.87475 A33 1.90982 0.00010 0.00011 -0.00013 -0.00002 1.90981 A34 2.11933 -0.00011 -0.00052 0.00088 0.00036 2.11969 A35 2.08045 -0.00034 0.00028 -0.00238 -0.00210 2.07835 A36 2.08340 0.00045 0.00024 0.00150 0.00173 2.08514 A37 2.04648 -0.00021 0.00151 -0.00238 -0.00086 2.04562 A38 2.12149 0.00008 -0.00079 0.00117 0.00038 2.12186 A39 2.11511 0.00013 -0.00072 0.00121 0.00049 2.11559 A40 2.11937 -0.00012 -0.00054 0.00089 0.00035 2.11972 A41 2.08370 0.00046 0.00026 0.00150 0.00176 2.08547 A42 2.08011 -0.00034 0.00027 -0.00238 -0.00211 2.07800 A43 2.12696 -0.00078 -0.00289 0.00169 -0.00120 2.12577 A44 2.10008 0.00029 -0.00272 0.00527 0.00257 2.10266 A45 2.05611 0.00048 0.00551 -0.00689 -0.00136 2.05476 A46 1.94465 -0.00002 0.00005 -0.00016 -0.00011 1.94454 A47 1.93778 -0.00005 -0.00006 -0.00020 -0.00026 1.93752 A48 1.94389 -0.00000 0.00000 0.00004 0.00004 1.94393 A49 1.87667 0.00001 -0.00000 -0.00004 -0.00004 1.87664 A50 1.88653 0.00003 -0.00002 0.00030 0.00028 1.88680 A51 1.87113 0.00003 0.00004 0.00007 0.00011 1.87124 D1 -3.13409 -0.00012 -0.00174 -0.00001 -0.00174 -3.13583 D2 -0.00346 0.00003 0.00003 -0.00025 -0.00023 -0.00369 D3 0.01002 -0.00018 0.00416 -0.01069 -0.00648 0.00354 D4 3.14064 -0.00002 0.00593 -0.01093 -0.00496 3.13568 D5 -0.00326 0.00004 0.00125 0.00018 0.00141 -0.00185 D6 3.13737 0.00001 0.00306 -0.00385 -0.00081 3.13656 D7 3.13589 0.00009 -0.00464 0.01061 0.00603 -3.14128 D8 -0.00667 0.00006 -0.00283 0.00658 0.00380 -0.00287 D9 -0.00000 0.00033 0.00000 0.00000 0.00001 0.00000 D10 -3.13207 0.00012 -0.00222 -0.00067 -0.00290 -3.13497 D11 -3.13000 0.00015 -0.00188 0.00027 -0.00162 -3.13162 D12 0.02112 -0.00006 -0.00410 -0.00040 -0.00453 0.01660 D13 0.00668 -0.00010 -0.00167 0.00035 -0.00131 0.00536 D14 -3.12707 -0.00015 0.00411 -0.01023 -0.00606 -3.13313 D15 3.13731 0.00006 0.00010 0.00011 0.00021 3.13752 D16 0.00356 0.00001 0.00588 -0.01046 -0.00454 -0.00098 D17 -3.13528 -0.00012 -0.00132 -0.00075 -0.00206 -3.13734 D18 0.01308 -0.00020 0.00390 -0.01138 -0.00743 0.00565 D19 -0.00272 0.00006 0.00078 -0.00010 0.00068 -0.00204 D20 -3.13755 -0.00002 0.00600 -0.01073 -0.00469 3.14095 D21 3.13781 0.00008 0.00086 -0.00000 0.00085 3.13866 D22 0.00146 0.00002 0.00630 -0.01064 -0.00430 -0.00285 D23 0.00526 -0.00011 -0.00125 -0.00066 -0.00190 0.00336 D24 -3.13109 -0.00017 0.00419 -0.01130 -0.00705 -3.13815 D25 -0.00120 0.00003 0.00011 0.00168 0.00178 0.00059 D26 3.14083 0.00000 0.00249 -0.00316 -0.00069 3.14014 D27 3.13378 0.00011 -0.00512 0.01212 0.00704 3.14082 D28 -0.00737 0.00008 -0.00275 0.00727 0.00456 -0.00281 D29 0.00270 -0.00010 -0.00057 -0.00244 -0.00300 -0.00030 D30 -3.14054 -0.00006 -0.00014 -0.00192 -0.00206 3.14059 D31 -3.13934 -0.00007 -0.00298 0.00248 -0.00049 -3.13982 D32 0.00061 -0.00003 -0.00255 0.00299 0.00046 0.00107 D33 -0.00020 0.00006 0.00011 0.00168 0.00180 0.00161 D34 3.14100 0.00003 -0.00207 0.00384 0.00179 -3.14040 D35 -3.14021 0.00002 -0.00030 0.00119 0.00090 -3.13931 D36 0.00098 -0.00000 -0.00248 0.00335 0.00088 0.00186 D37 -3.12998 -0.00053 -0.00369 -0.05186 -0.05550 3.09771 D38 -0.01296 0.00040 0.00379 0.04249 0.04623 0.03327 D39 0.00995 -0.00049 -0.00325 -0.05135 -0.05455 -0.04460 D40 3.12697 0.00044 0.00422 0.04301 0.04718 -3.10903 D41 -0.00391 0.00005 0.00083 -0.00015 0.00067 -0.00324 D42 3.13255 0.00011 -0.00463 0.01029 0.00571 3.13827 D43 3.13809 0.00008 0.00306 -0.00236 0.00069 3.13878 D44 -0.00863 0.00014 -0.00239 0.00808 0.00573 -0.00290 D45 1.06406 -0.00054 -0.00358 -0.05138 -0.05496 1.00910 D46 -3.12095 -0.00040 -0.00358 -0.04991 -0.05348 3.10875 D47 -1.01914 -0.00052 -0.00350 -0.05126 -0.05476 -1.07390 D48 -2.10199 0.00038 0.00386 0.04252 0.04637 -2.05562 D49 -0.00382 0.00052 0.00385 0.04399 0.04785 0.04402 D50 2.09800 0.00040 0.00393 0.04264 0.04657 2.14456 D51 0.00672 -0.00005 -0.00086 -0.00018 -0.00103 0.00569 D52 -3.11939 -0.00004 -0.00084 0.00007 -0.00076 -3.12015 D53 -3.13391 -0.00002 -0.00268 0.00386 0.00120 -3.13270 D54 0.02317 -0.00000 -0.00266 0.00411 0.00147 0.02464 D55 -0.00351 -0.00002 -0.00078 0.00027 -0.00050 -0.00402 D56 3.13390 0.00003 -0.00210 0.00366 0.00159 3.13549 D57 3.12266 -0.00003 -0.00080 0.00002 -0.00077 3.12189 D58 -0.02312 0.00001 -0.00212 0.00342 0.00132 -0.02180 D59 -0.33571 0.00000 0.00020 -0.00108 -0.00088 -0.33660 D60 1.75562 -0.00003 0.00019 -0.00136 -0.00118 1.75445 D61 -2.44374 -0.00003 0.00019 -0.00138 -0.00119 -2.44492 D62 2.82197 0.00002 0.00020 -0.00080 -0.00060 2.82138 D63 -1.36988 -0.00001 0.00019 -0.00108 -0.00089 -1.37077 D64 0.71395 -0.00001 0.00020 -0.00110 -0.00090 0.71305 D65 -0.00329 0.00010 0.00210 -0.00037 0.00173 -0.00157 D66 3.13064 0.00015 -0.00369 0.01000 0.00637 3.13701 D67 -3.14072 0.00005 0.00341 -0.00377 -0.00036 -3.14108 D68 -0.00678 0.00010 -0.00238 0.00661 0.00428 -0.00250 Item Value Threshold Converged? Maximum Force 0.005391 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.118196 0.001800 NO RMS Displacement 0.019303 0.001200 NO Predicted change in Energy=-1.735442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020184 -0.008351 -0.005424 2 6 0 -0.005334 -0.005283 1.396878 3 6 0 1.268301 -0.005152 2.171265 4 6 0 2.519526 -0.008094 1.534997 5 6 0 3.704428 -0.012984 2.254514 6 6 0 3.697672 -0.015886 3.651058 7 6 0 2.458703 -0.013328 4.298309 8 6 0 1.278864 -0.009996 3.578155 9 1 0 0.350546 -0.011303 4.130736 10 1 0 2.444395 -0.014415 5.380658 11 6 0 4.945480 -0.022428 4.473056 12 8 0 4.888480 0.021179 5.688005 13 6 0 6.287778 0.018033 3.768375 14 1 0 6.368940 0.902625 3.131125 15 1 0 7.074728 0.040824 4.518969 16 1 0 6.420241 -0.858690 3.129404 17 1 0 4.641055 -0.016458 1.711785 18 1 0 2.584972 -0.005284 0.456713 19 6 0 -1.207316 -0.001669 -0.724293 20 6 0 -2.445385 0.006251 -0.083789 21 6 0 -2.441728 0.014241 1.311748 22 6 0 -1.257245 0.009559 2.032006 23 1 0 -1.324522 0.020639 3.110385 24 1 0 -3.384575 0.026316 1.848165 25 6 0 -3.735699 -0.013996 -0.861021 26 1 0 -3.583372 0.301739 -1.894210 27 1 0 -4.164324 -1.020870 -0.883892 28 1 0 -4.481764 0.644744 -0.411288 29 1 0 -1.167260 0.000372 -1.808178 30 1 0 0.904905 -0.014019 -0.563962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402384 0.000000 3 C 2.529462 1.490577 0.000000 4 C 2.970358 2.528637 1.403713 0.000000 5 C 4.356613 3.807616 2.437562 1.386262 0.000000 6 C 5.214631 4.335170 2.844600 2.421942 1.396563 7 C 4.966590 3.806553 2.437507 2.763986 2.393518 8 C 3.811767 2.531236 1.406938 2.390343 2.763222 9 H 4.152742 2.756931 2.163756 3.382654 3.843012 10 H 5.923180 4.676726 3.418112 3.846400 3.370528 11 C 6.686912 5.828698 4.338224 3.810202 2.542090 12 O 7.517379 6.508755 5.047163 4.781242 3.632080 13 C 7.350690 6.725162 5.267490 4.380455 2.994400 14 H 7.175564 6.668080 5.268958 4.265562 2.950663 15 H 8.414887 7.738014 6.263260 5.445764 4.060735 16 H 7.213133 6.709543 5.309336 4.298979 2.975952 17 H 4.967496 4.657062 3.403928 2.128899 1.082514 18 H 2.645830 2.755648 2.161785 1.080272 2.117860 19 C 1.387840 2.438061 3.809586 4.358186 5.744445 20 C 2.426511 2.854182 4.344751 5.222166 6.579380 21 C 2.756688 2.437959 3.808341 4.966325 6.218102 22 C 2.383645 1.403884 2.529425 3.809375 4.966712 23 H 3.377929 2.162646 2.757779 4.154441 5.101371 24 H 3.841370 3.409388 4.664186 5.912501 7.100749 25 C 3.812760 4.360483 5.851056 6.698417 8.066106 26 H 4.044747 4.871127 6.337271 7.007198 8.391841 27 H 4.355549 4.850828 6.314989 7.179875 8.531278 28 H 4.527356 4.871388 6.336812 7.296046 8.634399 29 H 2.136769 3.409177 4.665614 4.976875 6.343421 30 H 1.080642 2.161829 2.759276 2.648144 3.972548 6 7 8 9 10 6 C 0.000000 7 C 1.397850 0.000000 8 C 2.419914 1.382263 0.000000 9 H 3.381326 2.114807 1.080334 0.000000 10 H 2.135936 1.082444 2.146509 2.438549 0.000000 11 C 1.494238 2.492926 3.774264 4.607681 2.660682 12 O 2.359777 2.799333 4.181120 4.797811 2.463591 13 C 2.592984 3.865700 5.012603 5.948352 4.167985 14 H 2.872223 4.182254 5.190529 6.168919 4.615562 15 H 3.487261 4.621614 5.871946 6.735582 4.710153 16 H 2.897382 4.216012 5.230240 6.209825 4.646320 17 H 2.156560 3.384196 3.845479 4.925426 4.276207 18 H 3.382611 3.843679 3.383687 4.300133 4.925960 19 C 6.572884 6.218228 4.969127 5.098856 7.113760 20 C 7.189348 6.576720 5.223039 5.057644 7.332841 21 C 6.570047 5.738861 4.356603 3.967888 6.358541 22 C 5.212791 4.352577 2.970322 2.643879 4.991612 23 H 5.051346 3.965490 2.645254 1.961629 4.400012 24 H 7.308244 6.336297 4.974118 4.377519 6.815941 25 C 8.695624 8.061594 6.697175 6.450972 8.783629 26 H 9.157756 8.657553 7.327025 7.202338 9.452917 27 H 9.131635 8.469642 7.110558 6.822739 9.161480 28 H 9.156542 8.413289 7.037697 6.664203 9.052779 29 H 7.312393 7.101900 5.915760 6.129810 8.045100 30 H 5.056278 5.104505 4.158966 4.727315 6.140728 11 12 13 14 15 11 C 0.000000 12 O 1.217067 0.000000 13 C 1.516568 2.375505 0.000000 14 H 2.163964 3.083236 1.093242 0.000000 15 H 2.130683 2.479257 1.087750 1.779592 0.000000 16 H 2.163250 3.109164 1.092919 1.762062 1.779991 17 H 2.778007 3.984089 2.634853 2.417608 3.715686 18 H 4.658680 5.716053 4.967738 4.721779 6.054912 19 C 8.054176 8.847419 8.738472 8.548781 9.802339 20 C 8.682773 9.332706 9.545023 9.425046 10.574457 21 C 8.035300 8.537190 9.068589 9.040312 10.042406 22 C 6.665849 7.150972 7.742250 7.756568 8.695272 23 H 6.416514 6.726479 7.640686 7.743881 8.516568 24 H 8.733970 9.120736 9.861120 9.876485 10.794926 25 C 10.188980 10.829010 11.040944 10.903264 12.075291 26 H 10.648402 11.372817 11.383540 11.165285 12.441545 27 H 10.615192 11.235166 11.487792 11.435465 12.515367 28 H 10.638367 11.197843 11.569157 11.417223 12.578738 29 H 8.764702 9.636658 9.309987 9.055667 10.390611 30 H 6.457388 7.413313 6.909812 6.659549 7.994117 16 17 18 19 20 16 H 0.000000 17 H 2.425799 0.000000 18 H 4.751933 2.408902 0.000000 19 C 8.588660 6.335467 3.971931 0.000000 20 C 9.469533 7.310420 5.059325 1.393960 0.000000 21 C 9.088475 7.094138 5.098939 2.381070 1.395565 22 C 7.803969 5.907044 4.152638 2.756774 2.426577 23 H 7.794545 6.127444 4.725124 3.836534 3.385157 24 H 9.927699 8.026903 6.129652 3.370280 2.148238 25 C 10.944411 8.762954 6.456577 2.532108 1.506456 26 H 11.254136 8.985859 6.608296 2.665784 2.158692 27 H 11.321037 9.234776 6.955691 3.131796 2.156361 28 H 11.560732 9.389912 7.149456 3.352288 2.159113 29 H 9.093287 6.791683 4.382809 1.084626 2.146429 30 H 6.691289 4.374683 1.965828 2.118333 3.384586 21 22 23 24 25 21 C 0.000000 22 C 1.386287 0.000000 23 H 2.117377 1.080533 0.000000 24 H 1.084827 2.135324 2.415998 0.000000 25 C 2.529049 3.809579 4.646186 2.732143 0.000000 26 H 3.415286 4.572899 5.497944 3.757759 1.091041 27 H 2.976513 4.244450 5.010336 3.027993 1.094549 28 H 2.743745 4.095200 4.770730 2.586776 1.092159 29 H 3.370223 3.841249 4.921118 4.276214 2.737552 30 H 3.836541 3.378535 4.297950 4.921344 4.650103 26 27 28 29 30 26 H 0.000000 27 H 1.762823 0.000000 28 H 1.767432 1.760225 0.000000 29 H 2.436354 3.298429 3.654101 0.000000 30 H 4.691897 5.178146 5.428948 2.417054 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2443459 0.2016616 0.1854647 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.0402094679 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.52D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.92D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000002 -0.007099 -0.000631 Rot= 1.000000 0.000566 0.000039 0.000639 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456085921 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0043 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 0.000401337 -0.000174788 0.000492964 2 6 0.000418759 0.000741340 0.000255759 3 6 -0.000391638 -0.000768333 -0.000245802 4 6 -0.000659718 0.000444767 -0.000135782 5 6 0.000117066 -0.000446228 0.000150265 6 6 0.000120449 -0.002805097 0.000069599 7 6 0.000232496 -0.000160088 0.000036670 8 6 -0.000425327 0.000330644 -0.000485635 9 1 -0.000515533 0.000033890 0.000028355 10 1 -0.000139058 -0.000099267 0.000033578 11 6 -0.000090948 0.010123302 -0.000073621 12 8 0.000021531 -0.003591975 0.000130172 13 6 0.000124845 -0.003165006 0.000012566 14 1 -0.000578111 -0.000051273 0.000343451 15 1 0.000049007 -0.000113862 0.000003243 16 1 0.000550737 -0.000070957 -0.000357005 17 1 -0.000010132 -0.000028933 -0.000125285 18 1 -0.000227994 0.000015658 -0.000490642 19 6 -0.000169881 0.000024700 0.000007281 20 6 -0.000321293 -0.000022071 -0.000159944 21 6 -0.000082756 -0.000022996 -0.000171288 22 6 0.000616260 -0.000215721 0.000132070 23 1 0.000212722 -0.000011391 0.000475063 24 1 0.000013771 0.000083678 0.000106349 25 6 0.000091919 0.000038488 0.000065923 26 1 0.000008549 0.000004944 -0.000037481 27 1 0.000000919 -0.000035336 -0.000012396 28 1 -0.000016803 0.000003128 0.000017870 29 1 0.000098198 -0.000078767 -0.000039298 30 1 0.000550627 0.000017550 -0.000027003 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123302 RMS 0.001245617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131795 RMS 0.000477204 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 1 out of 31 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= 1.69D-04 DEPred=-1.74D-04 R=-9.76D-01 Trust test=-9.76D-01 RLast= 1.64D-01 DXMaxT set to 2.03D-01 ITU= -1 1 0 Eigenvalues --- 0.00544 0.00672 0.00847 0.01442 0.01539 Eigenvalues --- 0.01676 0.01706 0.01757 0.02068 0.02101 Eigenvalues --- 0.02120 0.02146 0.02154 0.02175 0.02175 Eigenvalues --- 0.02184 0.02185 0.02201 0.02206 0.02210 Eigenvalues --- 0.02229 0.03608 0.07083 0.07175 0.07180 Eigenvalues --- 0.07398 0.12079 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16151 0.16457 Eigenvalues --- 0.22000 0.22000 0.22945 0.23115 0.23992 Eigenvalues --- 0.24072 0.24960 0.24997 0.24998 0.24999 Eigenvalues --- 0.25000 0.25097 0.30685 0.31637 0.33029 Eigenvalues --- 0.34249 0.34391 0.34451 0.34515 0.34646 Eigenvalues --- 0.35052 0.35311 0.35369 0.35393 0.35571 Eigenvalues --- 0.35588 0.35611 0.35643 0.35648 0.38524 Eigenvalues --- 0.41997 0.42219 0.42242 0.45353 0.45497 Eigenvalues --- 0.45863 0.45877 0.46742 0.46756 0.47632 Eigenvalues --- 0.48263 0.49262 0.965711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.51551073D-04. DidBck=T Rises=T En-DIIS coefs: 0.41809 0.58191 Iteration 1 RMS(Cart)= 0.01394665 RMS(Int)= 0.00020098 Iteration 2 RMS(Cart)= 0.00035263 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000766 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65012 -0.00063 0.00103 -0.00186 -0.00083 2.64929 R2 2.62264 0.00021 0.00027 -0.00009 0.00017 2.62281 R3 2.04212 0.00049 -0.00084 0.00163 0.00079 2.04290 R4 2.81678 -0.00213 0.00498 -0.00824 -0.00327 2.81352 R5 2.65296 -0.00061 0.00113 -0.00196 -0.00083 2.65213 R6 2.65263 -0.00064 0.00109 -0.00192 -0.00083 2.65180 R7 2.65873 -0.00062 0.00118 -0.00202 -0.00084 2.65789 R8 2.61965 0.00023 0.00014 0.00001 0.00015 2.61981 R9 2.04142 0.00048 -0.00083 0.00160 0.00077 2.04219 R10 2.63912 0.00035 -0.00054 0.00105 0.00052 2.63964 R11 2.04566 0.00005 0.00003 0.00005 0.00008 2.04573 R12 2.64155 0.00034 -0.00053 0.00104 0.00050 2.64206 R13 2.82370 0.00008 -0.00012 0.00013 0.00002 2.82371 R14 2.61210 0.00023 0.00012 0.00003 0.00015 2.61225 R15 2.04552 0.00004 0.00003 0.00004 0.00007 2.04559 R16 2.04154 0.00046 -0.00090 0.00169 0.00079 2.04233 R17 2.29992 -0.00000 0.00017 -0.00016 0.00000 2.29993 R18 2.86590 0.00004 0.00012 -0.00009 0.00002 2.86592 R19 2.06593 -0.00028 -0.00003 -0.00006 -0.00009 2.06584 R20 2.05555 0.00004 -0.00001 0.00005 0.00004 2.05559 R21 2.06532 0.00033 0.00016 0.00005 0.00022 2.06553 R22 2.63420 0.00033 -0.00072 0.00116 0.00044 2.63464 R23 2.04965 0.00004 0.00007 0.00000 0.00007 2.04971 R24 2.63724 0.00032 -0.00069 0.00114 0.00045 2.63768 R25 2.84679 -0.00009 0.00037 -0.00041 -0.00004 2.84675 R26 2.61970 0.00023 0.00023 -0.00006 0.00017 2.61988 R27 2.05003 0.00004 0.00007 -0.00001 0.00007 2.05009 R28 2.04191 0.00046 -0.00091 0.00170 0.00079 2.04271 R29 2.06177 0.00004 0.00003 0.00004 0.00007 2.06184 R30 2.06840 0.00003 0.00007 -0.00001 0.00006 2.06845 R31 2.06388 0.00002 0.00006 -0.00001 0.00005 2.06394 A1 2.12586 -0.00035 0.00072 -0.00196 -0.00125 2.12461 A2 2.10340 -0.00009 -0.00168 0.00082 -0.00086 2.10254 A3 2.05393 0.00044 0.00096 0.00114 0.00210 2.05603 A4 2.12768 -0.00049 0.00042 -0.00157 -0.00115 2.12652 A5 2.02970 0.00085 -0.00151 0.00383 0.00232 2.03202 A6 2.12577 -0.00036 0.00108 -0.00224 -0.00116 2.12461 A7 2.12486 -0.00050 0.00044 -0.00160 -0.00116 2.12371 A8 2.12459 -0.00037 0.00109 -0.00228 -0.00119 2.12340 A9 2.03371 0.00087 -0.00154 0.00389 0.00235 2.03606 A10 2.12543 -0.00035 0.00074 -0.00197 -0.00123 2.12421 A11 2.10184 -0.00009 -0.00170 0.00084 -0.00086 2.10098 A12 2.05591 0.00044 0.00095 0.00113 0.00209 2.05799 A13 2.11169 -0.00007 -0.00018 -0.00003 -0.00021 2.11148 A14 2.07070 -0.00008 0.00124 -0.00132 -0.00008 2.07062 A15 2.10079 0.00015 -0.00106 0.00135 0.00029 2.10108 A16 2.05704 -0.00003 0.00043 0.00009 0.00051 2.05756 A17 2.14847 0.00002 -0.00031 0.00005 -0.00027 2.14820 A18 2.07768 0.00001 -0.00011 -0.00013 -0.00025 2.07743 A19 2.11216 -0.00006 -0.00021 0.00001 -0.00020 2.11196 A20 2.06543 0.00017 -0.00114 0.00146 0.00031 2.06574 A21 2.10560 -0.00011 0.00135 -0.00147 -0.00012 2.10548 A22 2.12633 -0.00036 0.00075 -0.00198 -0.00123 2.12510 A23 2.10021 -0.00006 -0.00157 0.00070 -0.00087 2.09933 A24 2.05665 0.00042 0.00082 0.00128 0.00210 2.05875 A25 2.10585 -0.00001 0.00069 0.00005 0.00079 2.10664 A26 2.07532 0.00012 0.00074 0.00020 0.00099 2.07631 A27 2.09942 0.00008 -0.00007 0.00084 0.00082 2.10023 A28 1.93707 -0.00110 -0.00120 -0.00020 -0.00140 1.93567 A29 1.89680 0.00006 -0.00016 0.00026 0.00010 1.89690 A30 1.93642 0.00103 0.00136 -0.00010 0.00125 1.93767 A31 1.90875 0.00030 -0.00001 0.00013 0.00012 1.90887 A32 1.87475 0.00002 0.00001 0.00001 0.00002 1.87477 A33 1.90981 -0.00031 0.00001 -0.00010 -0.00009 1.90972 A34 2.11969 -0.00004 -0.00021 0.00006 -0.00015 2.11955 A35 2.07835 -0.00008 0.00122 -0.00131 -0.00009 2.07826 A36 2.08514 0.00012 -0.00101 0.00125 0.00024 2.08537 A37 2.04562 -0.00004 0.00050 -0.00003 0.00047 2.04609 A38 2.12186 0.00000 -0.00022 -0.00004 -0.00026 2.12160 A39 2.11559 0.00004 -0.00028 0.00008 -0.00021 2.11539 A40 2.11972 -0.00005 -0.00020 0.00005 -0.00016 2.11956 A41 2.08547 0.00013 -0.00103 0.00128 0.00025 2.08572 A42 2.07800 -0.00008 0.00123 -0.00132 -0.00009 2.07790 A43 2.12577 -0.00036 0.00070 -0.00193 -0.00124 2.12453 A44 2.10266 -0.00007 -0.00150 0.00064 -0.00086 2.10180 A45 2.05476 0.00042 0.00079 0.00130 0.00209 2.05685 A46 1.94454 -0.00000 0.00006 -0.00005 0.00001 1.94455 A47 1.93752 -0.00001 0.00015 -0.00020 -0.00005 1.93747 A48 1.94393 0.00000 -0.00002 0.00003 0.00001 1.94395 A49 1.87664 -0.00000 0.00002 -0.00004 -0.00002 1.87662 A50 1.88680 0.00001 -0.00016 0.00018 0.00002 1.88683 A51 1.87124 0.00001 -0.00006 0.00009 0.00002 1.87126 D1 -3.13583 -0.00010 0.00101 -0.00188 -0.00087 -3.13669 D2 -0.00369 0.00004 0.00013 -0.00007 0.00006 -0.00362 D3 0.00354 -0.00008 0.00377 -0.00353 0.00024 0.00378 D4 3.13568 0.00005 0.00289 -0.00172 0.00117 3.13685 D5 -0.00185 0.00002 -0.00082 0.00131 0.00049 -0.00136 D6 3.13656 0.00003 0.00047 0.00040 0.00087 3.13743 D7 -3.14128 -0.00000 -0.00351 0.00292 -0.00058 3.14133 D8 -0.00287 0.00002 -0.00221 0.00201 -0.00020 -0.00307 D9 0.00000 0.00020 -0.00000 0.00000 -0.00000 0.00000 D10 -3.13497 0.00008 0.00169 -0.00253 -0.00085 -3.13581 D11 -3.13162 0.00006 0.00094 -0.00194 -0.00100 -3.13262 D12 0.01660 -0.00007 0.00263 -0.00448 -0.00184 0.01475 D13 0.00536 -0.00008 0.00076 -0.00150 -0.00073 0.00463 D14 -3.13313 -0.00004 0.00353 -0.00311 0.00042 -3.13271 D15 3.13752 0.00005 -0.00012 0.00031 0.00019 3.13771 D16 -0.00098 0.00009 0.00264 -0.00130 0.00135 0.00037 D17 -3.13734 -0.00006 0.00120 -0.00161 -0.00041 -3.13775 D18 0.00565 -0.00007 0.00432 -0.00407 0.00026 0.00590 D19 -0.00204 0.00006 -0.00040 0.00078 0.00038 -0.00166 D20 3.14095 0.00004 0.00273 -0.00168 0.00105 -3.14119 D21 3.13866 0.00005 -0.00049 0.00075 0.00026 3.13892 D22 -0.00285 0.00007 0.00250 -0.00127 0.00123 -0.00161 D23 0.00336 -0.00007 0.00110 -0.00164 -0.00053 0.00283 D24 -3.13815 -0.00004 0.00410 -0.00366 0.00044 -3.13770 D25 0.00059 -0.00010 -0.00104 0.00037 -0.00067 -0.00008 D26 3.14014 0.00001 0.00040 0.00019 0.00059 3.14073 D27 3.14082 -0.00008 -0.00409 0.00277 -0.00132 3.13950 D28 -0.00281 0.00003 -0.00265 0.00259 -0.00007 -0.00288 D29 -0.00030 0.00013 0.00175 -0.00070 0.00105 0.00075 D30 3.14059 0.00018 0.00120 0.00037 0.00157 -3.14103 D31 -3.13982 0.00002 0.00028 -0.00051 -0.00023 -3.14005 D32 0.00107 0.00007 -0.00027 0.00056 0.00029 0.00136 D33 0.00161 -0.00014 -0.00105 -0.00015 -0.00120 0.00041 D34 -3.14040 -0.00006 -0.00104 0.00017 -0.00086 -3.14127 D35 -3.13931 -0.00018 -0.00052 -0.00117 -0.00169 -3.14101 D36 0.00186 -0.00010 -0.00051 -0.00085 -0.00136 0.00050 D37 3.09771 0.00151 0.03230 0.00767 0.03995 3.13766 D38 0.03327 -0.00131 -0.02690 -0.00852 -0.03541 -0.00214 D39 -0.04460 0.00155 0.03174 0.00875 0.04048 -0.00412 D40 -3.10903 -0.00126 -0.02746 -0.00744 -0.03489 3.13927 D41 -0.00324 0.00011 -0.00039 0.00136 0.00097 -0.00227 D42 3.13827 0.00009 -0.00332 0.00334 0.00002 3.13829 D43 3.13878 0.00002 -0.00040 0.00103 0.00063 3.13941 D44 -0.00290 0.00000 -0.00333 0.00301 -0.00032 -0.00322 D45 1.00910 0.00153 0.03198 0.00712 0.03911 1.04821 D46 3.10875 0.00126 0.03112 0.00732 0.03846 -3.13598 D47 -1.07390 0.00155 0.03187 0.00731 0.03918 -1.03471 D48 -2.05562 -0.00127 -0.02698 -0.00898 -0.03597 -2.09159 D49 0.04402 -0.00154 -0.02784 -0.00877 -0.03662 0.00740 D50 2.14456 -0.00126 -0.02710 -0.00879 -0.03589 2.10867 D51 0.00569 -0.00003 0.00060 -0.00097 -0.00037 0.00531 D52 -3.12015 -0.00002 0.00044 -0.00078 -0.00033 -3.12049 D53 -3.13270 -0.00005 -0.00070 -0.00006 -0.00076 -3.13346 D54 0.02464 -0.00004 -0.00085 0.00014 -0.00072 0.02392 D55 -0.00402 -0.00001 0.00029 -0.00059 -0.00029 -0.00431 D56 3.13549 -0.00002 -0.00092 0.00040 -0.00052 3.13497 D57 3.12189 -0.00002 0.00045 -0.00078 -0.00033 3.12155 D58 -0.02180 -0.00002 -0.00077 0.00021 -0.00056 -0.02236 D59 -0.33660 -0.00000 0.00051 -0.00074 -0.00023 -0.33683 D60 1.75445 -0.00002 0.00069 -0.00096 -0.00028 1.75417 D61 -2.44492 -0.00002 0.00069 -0.00096 -0.00027 -2.44520 D62 2.82138 0.00001 0.00035 -0.00054 -0.00019 2.82118 D63 -1.37077 -0.00001 0.00052 -0.00076 -0.00024 -1.37101 D64 0.71305 -0.00001 0.00052 -0.00076 -0.00024 0.71281 D65 -0.00157 0.00007 -0.00100 0.00188 0.00088 -0.00069 D66 3.13701 0.00004 -0.00371 0.00345 -0.00025 3.13676 D67 -3.14108 0.00007 0.00021 0.00089 0.00110 -3.13998 D68 -0.00250 0.00004 -0.00249 0.00246 -0.00003 -0.00253 Item Value Threshold Converged? Maximum Force 0.002132 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.084459 0.001800 NO RMS Displacement 0.013959 0.001200 NO Predicted change in Energy=-2.800279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017818 -0.003010 -0.004598 2 6 0 -0.004589 -0.000830 1.397283 3 6 0 1.267564 0.003346 2.170767 4 6 0 2.517658 0.005307 1.533246 5 6 0 3.702593 0.004663 2.252881 6 6 0 3.695464 0.002119 3.649698 7 6 0 2.456414 -0.000675 4.297367 8 6 0 1.276472 -0.001395 3.577223 9 1 0 0.346670 -0.006743 4.128101 10 1 0 2.442031 -0.002349 5.379752 11 6 0 4.943287 0.002028 4.471712 12 8 0 4.886513 0.003876 5.687455 13 6 0 6.286539 0.001977 3.767658 14 1 0 6.395460 0.886915 3.135130 15 1 0 7.073547 -0.003870 4.518547 16 1 0 6.391823 -0.875173 3.124038 17 1 0 4.639254 0.005433 1.710119 18 1 0 2.580934 0.009306 0.454425 19 6 0 -1.205120 -0.001120 -0.723392 20 6 0 -2.443259 0.001434 -0.082470 21 6 0 -2.439941 0.008608 1.313310 22 6 0 -1.255418 0.007918 2.033691 23 1 0 -1.320577 0.018337 3.112629 24 1 0 -3.382839 0.017059 1.849775 25 6 0 -3.733454 -0.023598 -0.859725 26 1 0 -3.582439 0.293564 -1.892707 27 1 0 -4.157828 -1.032284 -0.883381 28 1 0 -4.482303 0.631668 -0.409473 29 1 0 -1.165087 0.001013 -1.807312 30 1 0 0.908758 -0.005206 -0.561500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401945 0.000000 3 C 2.526749 1.488848 0.000000 4 C 2.965412 2.525916 1.403272 0.000000 5 C 4.351750 3.804639 2.436414 1.386343 0.000000 6 C 5.209834 4.331717 2.842875 2.422108 1.396837 7 C 4.962735 3.803554 2.436352 2.764806 2.394350 8 C 3.808495 2.528489 1.406492 2.391324 2.764052 9 H 4.148744 2.753323 2.163170 3.383283 3.844320 10 H 5.919636 4.673972 3.417161 3.847257 3.371407 11 C 6.682061 5.825255 4.336507 3.810285 2.542152 12 O 7.513453 6.506034 5.046176 4.782147 3.632900 13 C 7.346758 6.722870 5.266894 4.381446 2.995218 14 H 7.195832 6.690952 5.292071 4.287263 2.967873 15 H 8.411082 7.735781 6.262712 5.446856 4.061607 16 H 7.185578 6.682832 5.285693 4.279605 2.960571 17 H 4.962726 4.654373 3.403013 2.128957 1.082555 18 H 2.639009 2.752093 2.161205 1.080682 2.119571 19 C 1.387932 2.436911 3.806618 4.353335 5.739676 20 C 2.426695 2.852505 4.341346 5.217399 6.574601 21 C 2.757480 2.436817 3.805371 4.962476 6.213979 22 C 2.384617 1.403447 2.526706 3.806120 4.962854 23 H 3.378571 2.162083 2.754233 4.150502 5.096233 24 H 3.842196 3.408466 4.661488 5.908993 7.096901 25 C 3.812823 4.358788 5.847631 6.693545 8.061260 26 H 4.044679 4.869467 6.333922 7.002244 8.386957 27 H 4.355611 4.849197 6.311515 7.174872 8.526289 28 H 4.527512 4.869737 6.333513 7.291497 8.629820 29 H 2.136825 3.408253 4.662929 4.972118 6.338729 30 H 1.081058 2.161262 2.755739 2.641331 3.965647 6 7 8 9 10 6 C 0.000000 7 C 1.398116 0.000000 8 C 2.420080 1.382343 0.000000 9 H 3.382804 2.116531 1.080752 0.000000 10 H 2.136399 1.082482 2.146541 2.440735 0.000000 11 C 1.494246 2.492978 3.774342 4.609450 2.660984 12 O 2.360309 2.799598 4.181567 4.800194 2.463780 13 C 2.593759 3.866582 5.013686 5.950801 4.168825 14 H 2.887495 4.201750 5.214268 6.194552 4.632356 15 H 3.488034 4.622429 5.873004 6.738199 4.710904 16 H 2.883801 4.198677 5.209192 6.189198 4.631514 17 H 2.157015 3.385067 3.846353 4.926770 4.277155 18 H 3.384079 3.844972 3.384317 4.299778 4.927299 19 C 6.568078 6.214085 4.965238 5.093631 7.109858 20 C 7.184219 6.571893 5.218214 5.051009 7.328161 21 C 6.565207 5.734019 4.351681 3.960870 6.353718 22 C 5.207949 4.347642 2.965306 2.636940 4.986718 23 H 5.044737 3.958488 2.638352 1.952314 4.392892 24 H 7.303582 6.331500 4.969265 4.370421 6.811037 25 C 8.690476 8.056711 6.692261 6.444076 8.778846 26 H 9.152653 8.652822 7.322305 7.195708 9.448305 27 H 9.126499 8.464783 7.105725 6.815951 9.156732 28 H 9.151451 8.408329 7.032638 6.657036 9.047845 29 H 7.307798 7.098055 5.912228 6.124917 8.041468 30 H 5.049749 5.099397 4.155028 4.723167 6.135912 11 12 13 14 15 11 C 0.000000 12 O 1.217069 0.000000 13 C 1.516581 2.376067 0.000000 14 H 2.162934 3.093710 1.093193 0.000000 15 H 2.130783 2.479823 1.087774 1.779647 0.000000 16 H 2.164246 3.099966 1.093033 1.762127 1.780048 17 H 2.778280 3.985014 2.635720 2.427329 3.716602 18 H 4.660403 5.718420 4.970822 4.744153 6.058121 19 C 8.049349 8.843471 8.734672 8.570042 9.798687 20 C 8.677652 9.328323 9.541114 9.447751 10.570667 21 C 8.030417 8.532883 9.065060 9.063927 10.038932 22 C 6.660924 7.146560 7.738719 7.779572 8.691737 23 H 6.409631 6.719963 7.635283 7.764803 8.511076 24 H 8.729213 9.116477 9.857757 9.900704 10.791608 25 C 10.183845 10.824516 11.036919 10.926244 12.071349 26 H 10.643252 11.369517 11.380750 11.188820 12.439561 27 H 10.610236 11.227182 11.479836 11.454416 12.505289 28 H 10.633163 11.195596 11.567752 11.443562 12.578830 29 H 8.760044 9.632933 9.306289 9.076036 10.387089 30 H 6.450635 7.407568 6.903780 6.675692 7.988210 16 17 18 19 20 16 H 0.000000 17 H 2.417877 0.000000 18 H 4.736244 2.411113 0.000000 19 C 8.560387 6.330777 3.965043 0.000000 20 C 9.439746 7.305847 5.052805 1.394194 0.000000 21 C 9.058690 7.090309 5.093807 2.381813 1.395802 22 C 7.774895 5.903547 4.148696 2.757557 2.426757 23 H 7.763994 6.122646 4.721008 3.837807 3.386644 24 H 9.897668 8.023318 6.124839 3.371050 2.148634 25 C 10.914063 8.758264 6.449773 2.532107 1.506437 26 H 11.225844 8.981070 6.601288 2.665667 2.158709 27 H 11.286240 9.229938 6.948780 3.131674 2.156334 28 H 11.532688 9.385502 7.143037 3.352446 2.159126 29 H 9.066025 6.786953 4.375866 1.084661 2.146813 30 H 6.663635 4.367720 1.956652 2.120072 3.386079 21 22 23 24 25 21 C 0.000000 22 C 1.386379 0.000000 23 H 2.119108 1.080953 0.000000 24 H 1.084861 2.135376 2.418207 0.000000 25 C 2.529089 3.809661 4.647938 2.732393 0.000000 26 H 3.415413 4.573098 5.499559 3.757987 1.091077 27 H 2.976582 4.244445 5.012174 3.028509 1.094578 28 H 2.743615 4.095230 4.772618 2.586651 1.092188 29 H 3.370993 3.842072 4.922428 4.277028 2.737707 30 H 3.837823 3.379178 4.297640 4.922657 4.651818 26 27 28 29 30 26 H 0.000000 27 H 1.762863 0.000000 28 H 1.767499 1.760287 0.000000 29 H 2.436487 3.298159 3.654532 0.000000 30 H 4.693849 5.179651 5.430678 2.419281 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2433378 0.2018911 0.1856486 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.2737413592 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.51D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000290 0.005123 -0.000203 Rot= 1.000000 -0.000371 0.000009 -0.000467 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456370946 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0043 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 0.000098272 -0.000246637 0.000209453 2 6 0.000321243 0.000650708 0.000200629 3 6 -0.000306772 -0.000630949 -0.000188309 4 6 -0.000257995 0.000259404 -0.000005717 5 6 0.000080155 -0.000064453 0.000127865 6 6 0.000154756 -0.000042752 0.000032895 7 6 0.000185144 0.000046935 0.000036063 8 6 -0.000123951 0.000074759 -0.000201678 9 1 -0.000050108 0.000041879 0.000044771 10 1 -0.000071000 -0.000063701 0.000006942 11 6 0.000009745 0.000158523 0.000146889 12 8 -0.000002380 -0.000075889 -0.000120626 13 6 -0.000063874 0.000019956 0.000002647 14 1 -0.000014565 -0.000012529 -0.000003714 15 1 0.000021963 -0.000005073 -0.000000373 16 1 -0.000015604 -0.000032101 0.000000724 17 1 0.000002756 0.000054681 -0.000058669 18 1 -0.000004693 -0.000049016 -0.000093650 19 6 -0.000111866 0.000023739 0.000002853 20 6 -0.000201605 -0.000010849 -0.000092512 21 6 -0.000061467 -0.000011609 -0.000121932 22 6 0.000227574 -0.000094540 -0.000006574 23 1 -0.000011900 -0.000042357 0.000067757 24 1 0.000002422 0.000056373 0.000045745 25 6 0.000064257 0.000026899 0.000046508 26 1 0.000003485 0.000000740 -0.000012933 27 1 -0.000000369 -0.000016882 -0.000014009 28 1 -0.000004495 -0.000009106 0.000007819 29 1 0.000041013 -0.000053035 -0.000020279 30 1 0.000089858 0.000046882 -0.000038586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650708 RMS 0.000140675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533352 RMS 0.000070319 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 1 out of 31 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= -2.85D-04 DEPred=-2.80D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 3.4075D-01 3.5842D-01 Trust test= 1.02D+00 RLast= 1.19D-01 DXMaxT set to 3.41D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00544 0.00672 0.00847 0.01423 0.01537 Eigenvalues --- 0.01696 0.01758 0.01970 0.02069 0.02101 Eigenvalues --- 0.02120 0.02146 0.02154 0.02175 0.02175 Eigenvalues --- 0.02183 0.02185 0.02200 0.02203 0.02208 Eigenvalues --- 0.02224 0.03578 0.07083 0.07175 0.07180 Eigenvalues --- 0.07402 0.14215 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16110 0.16471 Eigenvalues --- 0.22000 0.22000 0.22946 0.23088 0.23999 Eigenvalues --- 0.24742 0.24965 0.24996 0.24999 0.25000 Eigenvalues --- 0.25004 0.25441 0.30681 0.31628 0.33034 Eigenvalues --- 0.34250 0.34394 0.34448 0.34516 0.34647 Eigenvalues --- 0.35052 0.35237 0.35368 0.35393 0.35570 Eigenvalues --- 0.35588 0.35612 0.35644 0.35649 0.37855 Eigenvalues --- 0.41992 0.42226 0.42248 0.45311 0.45489 Eigenvalues --- 0.45832 0.45866 0.46526 0.46745 0.46784 Eigenvalues --- 0.47909 0.48696 0.965481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.40950803D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35244 -0.10576 -0.24669 Iteration 1 RMS(Cart)= 0.00218861 RMS(Int)= 0.00001606 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00001593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001593 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64929 -0.00013 -0.00073 0.00044 -0.00029 2.64900 R2 2.62281 0.00015 -0.00005 0.00040 0.00035 2.62316 R3 2.04290 0.00010 0.00063 -0.00037 0.00026 2.04317 R4 2.81352 -0.00053 -0.00326 0.00163 -0.00163 2.81188 R5 2.65213 -0.00011 -0.00077 0.00054 -0.00023 2.65190 R6 2.65180 -0.00013 -0.00075 0.00045 -0.00030 2.65150 R7 2.65789 -0.00010 -0.00080 0.00056 -0.00023 2.65765 R8 2.61981 0.00016 -0.00001 0.00041 0.00040 2.62021 R9 2.04219 0.00009 0.00062 -0.00037 0.00025 2.04245 R10 2.63964 0.00005 0.00041 -0.00032 0.00009 2.63973 R11 2.04573 0.00003 0.00001 0.00009 0.00010 2.04583 R12 2.64206 0.00004 0.00040 -0.00032 0.00008 2.64214 R13 2.82371 -0.00004 0.00005 -0.00020 -0.00015 2.82357 R14 2.61225 0.00017 0.00000 0.00041 0.00041 2.61266 R15 2.04559 0.00001 0.00001 0.00001 0.00002 2.04561 R16 2.04233 0.00007 0.00066 -0.00050 0.00016 2.04248 R17 2.29993 -0.00012 -0.00007 -0.00008 -0.00015 2.29977 R18 2.86592 -0.00006 -0.00004 -0.00021 -0.00025 2.86567 R19 2.06584 -0.00001 -0.00002 -0.00001 -0.00003 2.06581 R20 2.05559 0.00002 0.00002 0.00003 0.00005 2.05564 R21 2.06553 0.00002 0.00001 0.00006 0.00006 2.06560 R22 2.63464 0.00005 0.00046 -0.00034 0.00012 2.63477 R23 2.04971 0.00002 -0.00000 0.00007 0.00007 2.04978 R24 2.63768 0.00004 0.00045 -0.00037 0.00008 2.63777 R25 2.84675 -0.00007 -0.00017 -0.00009 -0.00026 2.84649 R26 2.61988 0.00017 -0.00004 0.00044 0.00040 2.62028 R27 2.05009 0.00002 -0.00001 0.00007 0.00006 2.05016 R28 2.04271 0.00007 0.00066 -0.00050 0.00017 2.04287 R29 2.06184 0.00001 0.00001 0.00002 0.00004 2.06187 R30 2.06845 0.00002 -0.00001 0.00006 0.00005 2.06850 R31 2.06394 0.00000 -0.00001 0.00000 -0.00000 2.06393 A1 2.12461 0.00000 -0.00074 0.00083 0.00009 2.12470 A2 2.10254 -0.00002 0.00041 -0.00038 0.00003 2.10257 A3 2.05603 0.00001 0.00033 -0.00045 -0.00012 2.05592 A4 2.12652 -0.00009 -0.00058 0.00029 -0.00030 2.12623 A5 2.03202 0.00003 0.00146 -0.00157 -0.00011 2.03190 A6 2.12461 0.00006 -0.00087 0.00130 0.00043 2.12504 A7 2.12371 -0.00010 -0.00059 0.00027 -0.00033 2.12338 A8 2.12340 0.00005 -0.00088 0.00128 0.00040 2.12380 A9 2.03606 0.00005 0.00148 -0.00154 -0.00006 2.03601 A10 2.12421 0.00000 -0.00075 0.00082 0.00008 2.12428 A11 2.10098 -0.00001 0.00042 -0.00036 0.00006 2.10104 A12 2.05799 0.00001 0.00033 -0.00046 -0.00013 2.05786 A13 2.11148 0.00002 0.00000 0.00016 0.00016 2.11164 A14 2.07062 -0.00006 -0.00055 0.00009 -0.00047 2.07016 A15 2.10108 0.00004 0.00055 -0.00025 0.00030 2.10139 A16 2.05756 -0.00008 0.00000 -0.00040 -0.00040 2.05715 A17 2.14820 0.00004 0.00004 0.00017 0.00021 2.14841 A18 2.07743 0.00004 -0.00004 0.00023 0.00019 2.07762 A19 2.11196 0.00002 0.00002 0.00017 0.00019 2.11215 A20 2.06574 0.00006 0.00060 -0.00014 0.00045 2.06619 A21 2.10548 -0.00008 -0.00061 -0.00003 -0.00064 2.10484 A22 2.12510 -0.00001 -0.00075 0.00079 0.00003 2.12513 A23 2.09933 0.00002 0.00036 -0.00010 0.00026 2.09959 A24 2.05875 -0.00001 0.00039 -0.00069 -0.00029 2.05846 A25 2.10664 0.00004 -0.00002 0.00035 0.00022 2.10686 A26 2.07631 -0.00011 0.00004 -0.00046 -0.00054 2.07577 A27 2.10023 0.00006 0.00032 0.00011 0.00032 2.10055 A28 1.93567 -0.00001 0.00002 0.00008 0.00009 1.93576 A29 1.89690 0.00003 0.00010 0.00019 0.00030 1.89719 A30 1.93767 -0.00004 -0.00013 -0.00038 -0.00051 1.93716 A31 1.90887 0.00000 0.00005 0.00010 0.00014 1.90902 A32 1.87477 0.00001 0.00000 0.00002 0.00002 1.87479 A33 1.90972 -0.00000 -0.00003 -0.00001 -0.00004 1.90968 A34 2.11955 0.00004 0.00004 0.00020 0.00023 2.11978 A35 2.07826 -0.00006 -0.00055 0.00012 -0.00043 2.07783 A36 2.08537 0.00002 0.00051 -0.00031 0.00020 2.08557 A37 2.04609 -0.00010 -0.00005 -0.00045 -0.00050 2.04559 A38 2.12160 0.00004 -0.00000 0.00018 0.00018 2.12178 A39 2.11539 0.00006 0.00005 0.00026 0.00031 2.11570 A40 2.11956 0.00003 0.00003 0.00020 0.00023 2.11979 A41 2.08572 0.00003 0.00052 -0.00032 0.00021 2.08593 A42 2.07790 -0.00006 -0.00055 0.00012 -0.00043 2.07747 A43 2.12453 -0.00000 -0.00073 0.00080 0.00007 2.12460 A44 2.10180 0.00001 0.00033 -0.00014 0.00020 2.10200 A45 2.05685 -0.00001 0.00040 -0.00066 -0.00026 2.05658 A46 1.94455 -0.00000 -0.00002 0.00000 -0.00002 1.94453 A47 1.93747 0.00000 -0.00008 0.00006 -0.00002 1.93746 A48 1.94395 0.00000 0.00001 0.00003 0.00004 1.94399 A49 1.87662 -0.00001 -0.00002 -0.00009 -0.00010 1.87651 A50 1.88683 0.00001 0.00008 0.00002 0.00009 1.88692 A51 1.87126 -0.00000 0.00004 -0.00003 0.00000 1.87126 D1 -3.13669 -0.00007 -0.00073 -0.00171 -0.00244 -3.13914 D2 -0.00362 0.00004 -0.00003 0.00098 0.00095 -0.00268 D3 0.00378 -0.00008 -0.00151 -0.00156 -0.00307 0.00070 D4 3.13685 0.00003 -0.00081 0.00113 0.00032 3.13716 D5 -0.00136 -0.00000 0.00052 -0.00004 0.00048 -0.00087 D6 3.13743 0.00001 0.00011 0.00090 0.00101 3.13844 D7 3.14133 0.00001 0.00128 -0.00019 0.00110 -3.14076 D8 -0.00307 0.00002 0.00087 0.00076 0.00163 -0.00145 D9 0.00000 0.00019 0.00000 0.00000 -0.00000 -0.00000 D10 -3.13581 0.00008 -0.00101 -0.00206 -0.00307 -3.13889 D11 -3.13262 0.00007 -0.00075 -0.00282 -0.00357 -3.13619 D12 0.01475 -0.00004 -0.00177 -0.00488 -0.00664 0.00811 D13 0.00463 -0.00006 -0.00058 -0.00156 -0.00214 0.00249 D14 -3.13271 -0.00006 -0.00135 -0.00083 -0.00217 -3.13489 D15 3.13771 0.00005 0.00012 0.00113 0.00125 3.13896 D16 0.00037 0.00006 -0.00065 0.00185 0.00121 0.00158 D17 -3.13775 -0.00007 -0.00065 -0.00139 -0.00204 -3.13979 D18 0.00590 -0.00008 -0.00174 -0.00113 -0.00287 0.00303 D19 -0.00166 0.00004 0.00030 0.00059 0.00089 -0.00077 D20 -3.14119 0.00003 -0.00079 0.00084 0.00006 -3.14114 D21 3.13892 0.00005 0.00030 0.00086 0.00116 3.14008 D22 -0.00161 0.00005 -0.00063 0.00159 0.00096 -0.00065 D23 0.00283 -0.00006 -0.00066 -0.00111 -0.00177 0.00106 D24 -3.13770 -0.00005 -0.00158 -0.00038 -0.00196 -3.13967 D25 -0.00008 -0.00001 0.00020 0.00003 0.00023 0.00015 D26 3.14073 0.00001 0.00004 0.00104 0.00108 -3.14138 D27 3.13950 0.00001 0.00127 -0.00023 0.00104 3.14054 D28 -0.00288 0.00003 0.00110 0.00079 0.00189 -0.00099 D29 0.00075 -0.00001 -0.00037 -0.00015 -0.00052 0.00023 D30 -3.14103 0.00000 0.00004 -0.00005 -0.00001 -3.14104 D31 -3.14005 -0.00003 -0.00020 -0.00118 -0.00138 -3.14143 D32 0.00136 -0.00002 0.00022 -0.00108 -0.00087 0.00049 D33 0.00041 -0.00001 0.00002 -0.00037 -0.00035 0.00006 D34 -3.14127 -0.00001 0.00014 -0.00081 -0.00067 3.14125 D35 -3.14101 -0.00002 -0.00038 -0.00047 -0.00084 3.14134 D36 0.00050 -0.00002 -0.00026 -0.00090 -0.00116 -0.00066 D37 3.13766 0.00002 0.00039 0.00054 0.00093 3.13859 D38 -0.00214 -0.00003 -0.00108 0.00056 -0.00051 -0.00265 D39 -0.00412 0.00004 0.00081 0.00064 0.00145 -0.00267 D40 3.13927 -0.00001 -0.00066 0.00066 0.00000 3.13927 D41 -0.00227 0.00004 0.00051 0.00103 0.00154 -0.00073 D42 3.13829 0.00004 0.00142 0.00032 0.00173 3.14002 D43 3.13941 0.00004 0.00039 0.00147 0.00187 3.14128 D44 -0.00322 0.00004 0.00130 0.00076 0.00206 -0.00116 D45 1.04821 0.00001 0.00023 -0.00135 -0.00112 1.04709 D46 -3.13598 0.00003 0.00036 -0.00106 -0.00070 -3.13668 D47 -1.03471 0.00002 0.00030 -0.00117 -0.00087 -1.03559 D48 -2.09159 -0.00004 -0.00124 -0.00133 -0.00256 -2.09415 D49 0.00740 -0.00002 -0.00110 -0.00104 -0.00214 0.00526 D50 2.10867 -0.00003 -0.00116 -0.00115 -0.00232 2.10635 D51 0.00531 -0.00002 -0.00039 -0.00037 -0.00075 0.00456 D52 -3.12049 -0.00001 -0.00031 -0.00012 -0.00043 -3.12092 D53 -3.13346 -0.00003 0.00003 -0.00131 -0.00128 -3.13474 D54 0.02392 -0.00002 0.00011 -0.00107 -0.00096 0.02296 D55 -0.00431 -0.00001 -0.00023 -0.00021 -0.00044 -0.00474 D56 3.13497 -0.00000 0.00021 -0.00064 -0.00044 3.13453 D57 3.12155 -0.00001 -0.00031 -0.00045 -0.00076 3.12079 D58 -0.02236 -0.00001 0.00013 -0.00089 -0.00076 -0.02312 D59 -0.33683 -0.00001 -0.00030 -0.00117 -0.00147 -0.33829 D60 1.75417 -0.00002 -0.00039 -0.00124 -0.00163 1.75254 D61 -2.44520 -0.00001 -0.00039 -0.00121 -0.00160 -2.44680 D62 2.82118 0.00000 -0.00022 -0.00091 -0.00112 2.82006 D63 -1.37101 -0.00001 -0.00031 -0.00098 -0.00128 -1.37229 D64 0.71281 -0.00001 -0.00031 -0.00095 -0.00126 0.71155 D65 -0.00069 0.00005 0.00073 0.00121 0.00194 0.00125 D66 3.13676 0.00004 0.00148 0.00050 0.00198 3.13874 D67 -3.13998 0.00005 0.00030 0.00165 0.00195 -3.13803 D68 -0.00253 0.00004 0.00105 0.00094 0.00198 -0.00055 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.009141 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-2.189780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017256 -0.000454 -0.003335 2 6 0 -0.004534 0.000691 1.398398 3 6 0 1.266835 0.002799 2.171517 4 6 0 2.516620 0.003744 1.533740 5 6 0 3.701979 0.003580 2.253084 6 6 0 3.695550 0.002286 3.649956 7 6 0 2.456523 0.000880 4.297769 8 6 0 1.276189 0.000708 3.577854 9 1 0 0.346628 -0.001906 4.129323 10 1 0 2.441757 -0.000459 5.380160 11 6 0 4.943547 0.002751 4.471564 12 8 0 4.887398 0.004717 5.687254 13 6 0 6.286098 0.001195 3.766461 14 1 0 6.394502 0.884634 3.131775 15 1 0 7.073968 -0.003275 4.516493 16 1 0 6.390326 -0.877503 3.124728 17 1 0 4.638249 0.004541 1.709542 18 1 0 2.579685 0.005775 0.454767 19 6 0 -1.204399 0.000477 -0.722753 20 6 0 -2.443033 0.001563 -0.082640 21 6 0 -2.439974 0.007335 1.313192 22 6 0 -1.255565 0.006193 2.034169 23 1 0 -1.321471 0.013623 3.113175 24 1 0 -3.382891 0.015035 1.849705 25 6 0 -3.732701 -0.023955 -0.860483 26 1 0 -3.581669 0.295491 -1.892779 27 1 0 -4.155393 -1.033320 -0.886457 28 1 0 -4.482864 0.629128 -0.409252 29 1 0 -1.163420 0.002515 -1.806673 30 1 0 0.909625 -0.000475 -0.560006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401791 0.000000 3 C 2.525645 1.487984 0.000000 4 C 2.963637 2.524786 1.403112 0.000000 5 C 4.350190 3.803779 2.436510 1.386554 0.000000 6 C 5.208788 4.331297 2.843315 2.422447 1.396887 7 C 4.961762 3.803046 2.436455 2.764684 2.394140 8 C 3.807613 2.527901 1.406369 2.391042 2.763961 9 H 4.148648 2.753412 2.163286 3.383186 3.844304 10 H 5.918510 4.673197 3.416993 3.847151 3.371465 11 C 6.680891 5.824763 4.336869 3.810616 2.542272 12 O 7.512554 6.505790 5.046671 4.782497 3.633008 13 C 7.344633 6.721590 5.266579 4.381098 2.994660 14 H 7.191866 6.688319 5.290813 4.285750 2.966148 15 H 8.409181 7.734839 6.262727 5.446677 4.061204 16 H 7.184087 6.681742 5.285235 4.279421 2.960284 17 H 4.960615 4.653199 3.402919 2.128901 1.082608 18 H 2.637043 2.751118 2.161207 1.080816 2.119786 19 C 1.388118 2.436997 3.805759 4.351753 5.738306 20 C 2.427074 2.853025 4.341007 5.216401 6.573947 21 C 2.757330 2.436939 3.804888 4.961499 6.213453 22 C 2.384298 1.403323 2.526139 3.805235 4.962376 23 H 3.378433 2.162163 2.754299 4.150380 5.096558 24 H 3.842069 3.408399 4.660865 5.907977 7.096353 25 C 3.813107 4.359171 5.847144 6.692314 8.060367 26 H 4.045074 4.869769 6.333417 7.001091 8.385996 27 H 4.355559 4.849678 6.310730 7.172769 8.524680 28 H 4.528002 4.870110 6.333380 7.291029 8.629658 29 H 2.136757 3.408152 4.661774 4.970016 6.336698 30 H 1.081199 2.161257 2.754783 2.639360 3.963677 6 7 8 9 10 6 C 0.000000 7 C 1.398160 0.000000 8 C 2.420436 1.382558 0.000000 9 H 3.383059 2.116610 1.080836 0.000000 10 H 2.136729 1.082492 2.146359 2.440115 0.000000 11 C 1.494168 2.493090 3.774684 4.609644 2.661675 12 O 2.360316 2.799970 4.182154 4.800602 2.464851 13 C 2.593167 3.866256 5.013458 5.950544 4.169291 14 H 2.886415 4.200981 5.213199 6.193370 4.632798 15 H 3.487783 4.622624 5.873270 6.738472 4.712039 16 H 2.883004 4.197903 5.208741 6.188874 4.631132 17 H 2.157288 3.385094 3.846304 4.926803 4.277620 18 H 3.384435 3.844979 3.384198 4.299879 4.927328 19 C 6.567350 6.213534 4.964729 5.093951 7.109149 20 C 7.184321 6.572186 5.218412 5.052015 7.328257 21 C 6.565451 5.734408 4.351851 3.961797 6.353864 22 C 5.208102 4.347817 2.965261 2.637567 4.986571 23 H 5.045667 3.959377 2.638926 1.953293 4.393325 24 H 7.303793 6.331823 4.969279 4.371071 6.811085 25 C 8.690434 8.056964 6.692415 6.445120 8.778958 26 H 9.152366 8.652714 7.322125 7.196227 9.448010 27 H 9.126272 8.465413 7.106432 6.818362 9.157493 28 H 9.151861 8.408677 7.032682 6.657392 9.047876 29 H 7.306463 7.097057 5.911415 6.125057 8.040391 30 H 5.048284 5.098125 4.154065 4.723005 6.134574 11 12 13 14 15 11 C 0.000000 12 O 1.216988 0.000000 13 C 1.516448 2.376094 0.000000 14 H 2.162873 3.094526 1.093179 0.000000 15 H 2.130903 2.480289 1.087800 1.779748 0.000000 16 H 2.163789 3.098975 1.093067 1.762156 1.780071 17 H 2.778844 3.985507 2.635589 2.425228 3.716418 18 H 4.660742 5.718782 4.970396 4.742531 6.057746 19 C 8.048489 8.842975 8.732731 8.566354 9.796994 20 C 8.677692 9.328821 9.540089 9.445332 10.570022 21 C 8.030674 8.533628 9.064375 9.062277 10.038742 22 C 6.661074 7.147099 7.738058 7.778170 8.691556 23 H 6.410600 6.721311 7.635577 7.765001 8.511932 24 H 8.729483 9.117268 9.857154 9.899360 10.791571 25 C 10.183748 10.824961 11.035650 10.923547 12.070476 26 H 10.642833 11.369545 11.379211 11.185581 12.438274 27 H 10.610022 11.227790 11.478005 11.450984 12.504056 28 H 10.633530 11.196387 11.567257 11.442083 12.578684 29 H 8.758500 9.631789 9.303502 9.071306 10.384462 30 H 6.448972 7.406144 6.901071 6.670573 7.985611 16 17 18 19 20 16 H 0.000000 17 H 2.418786 0.000000 18 H 4.736017 2.410840 0.000000 19 C 8.558844 6.328714 3.963063 0.000000 20 C 9.438655 7.304552 5.051387 1.394260 0.000000 21 C 9.057528 7.089312 5.092531 2.381547 1.395847 22 C 7.773667 5.902748 4.147729 2.757403 2.427134 23 H 7.763122 6.122788 4.720827 3.837736 3.386927 24 H 9.896367 8.022372 6.123581 3.370991 2.148830 25 C 10.912659 8.756634 6.448021 2.532168 1.506298 26 H 11.224615 8.979334 6.599787 2.665972 2.158586 27 H 11.283886 9.227379 6.945493 3.131118 2.156220 28 H 11.531922 9.384781 7.142457 3.352882 2.159033 29 H 9.063787 6.784036 4.373209 1.084696 2.147022 30 H 6.662172 4.365033 1.954202 2.120279 3.386472 21 22 23 24 25 21 C 0.000000 22 C 1.386591 0.000000 23 H 2.119204 1.081042 0.000000 24 H 1.084895 2.135327 2.417811 0.000000 25 C 2.529225 3.810002 4.648160 2.732948 0.000000 26 H 3.415370 4.573333 5.499775 3.758238 1.091097 27 H 2.977261 4.244956 5.012410 3.030246 1.094605 28 H 2.743509 4.095585 4.772918 2.586492 1.092187 29 H 3.370930 3.841950 4.922399 4.277302 2.738098 30 H 3.837804 3.379029 4.297702 4.922666 4.652099 26 27 28 29 30 26 H 0.000000 27 H 1.762833 0.000000 28 H 1.767574 1.760310 0.000000 29 H 2.437453 3.297219 3.655699 0.000000 30 H 4.694209 5.179551 5.431212 2.419029 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2435178 0.2019149 0.1856698 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3126854305 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000006 0.000187 0.000341 Rot= 1.000000 0.000026 -0.000008 0.000009 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) = -655.456373543 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0043 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 -0.000034177 -0.000146559 -0.000073974 2 6 0.000025114 0.000246269 0.000035877 3 6 -0.000040168 -0.000245215 -0.000010875 4 6 0.000069661 0.000131493 0.000000146 5 6 -0.000006079 -0.000014025 -0.000006653 6 6 -0.000019861 0.000023551 -0.000012280 7 6 0.000018296 -0.000004221 -0.000009840 8 6 0.000005190 -0.000002301 0.000021316 9 1 -0.000018267 0.000016834 -0.000004217 10 1 -0.000016118 -0.000000910 0.000000765 11 6 0.000009499 -0.000016044 0.000032226 12 8 -0.000015009 -0.000015093 -0.000019569 13 6 0.000007801 0.000046925 0.000003114 14 1 0.000005689 -0.000013291 -0.000004639 15 1 0.000005407 -0.000001306 -0.000007073 16 1 -0.000003172 -0.000014478 0.000007144 17 1 -0.000011774 0.000007517 -0.000008599 18 1 0.000012514 -0.000025674 0.000024659 19 6 0.000014171 0.000009380 0.000003781 20 6 -0.000005968 -0.000010011 0.000017225 21 6 0.000004616 0.000003904 -0.000013303 22 6 -0.000021658 0.000010608 0.000000832 23 1 0.000010888 -0.000015321 0.000014316 24 1 0.000004470 0.000004537 0.000010023 25 6 0.000020424 0.000008592 0.000008335 26 1 -0.000002937 0.000005964 -0.000000138 27 1 0.000001506 -0.000004230 -0.000008726 28 1 -0.000001903 -0.000008328 0.000003196 29 1 0.000009155 -0.000007330 -0.000003077 30 1 -0.000027310 0.000028761 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246269 RMS 0.000045875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107546 RMS 0.000022867 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 1 out of 31 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= -2.60D-06 DEPred=-2.19D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.7307D-01 4.3409D-02 Trust test= 1.19D+00 RLast= 1.45D-02 DXMaxT set to 3.41D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00521 0.00648 0.00842 0.01173 0.01530 Eigenvalues --- 0.01691 0.01759 0.01941 0.02068 0.02100 Eigenvalues --- 0.02120 0.02146 0.02153 0.02175 0.02175 Eigenvalues --- 0.02177 0.02185 0.02200 0.02205 0.02219 Eigenvalues --- 0.02242 0.03574 0.07081 0.07175 0.07181 Eigenvalues --- 0.07392 0.14517 0.15885 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.16072 0.16481 Eigenvalues --- 0.21999 0.22001 0.22947 0.23052 0.23999 Eigenvalues --- 0.24464 0.24979 0.24997 0.25000 0.25001 Eigenvalues --- 0.25137 0.27369 0.30760 0.31596 0.33078 Eigenvalues --- 0.34248 0.34394 0.34438 0.34517 0.34647 Eigenvalues --- 0.35053 0.35246 0.35367 0.35391 0.35584 Eigenvalues --- 0.35593 0.35628 0.35649 0.35705 0.38056 Eigenvalues --- 0.41985 0.42232 0.42253 0.45336 0.45461 Eigenvalues --- 0.45833 0.45886 0.46717 0.46764 0.47911 Eigenvalues --- 0.48861 0.50777 0.964601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.28254030D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24280 -0.13823 -0.02752 -0.07704 Iteration 1 RMS(Cart)= 0.00103841 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000434 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64900 0.00006 -0.00029 0.00036 0.00006 2.64906 R2 2.62316 -0.00003 0.00007 -0.00008 -0.00001 2.62315 R3 2.04317 -0.00002 0.00026 -0.00027 -0.00001 2.04316 R4 2.81188 0.00001 -0.00140 0.00114 -0.00026 2.81163 R5 2.65190 0.00000 -0.00029 0.00026 -0.00004 2.65186 R6 2.65150 0.00005 -0.00030 0.00035 0.00005 2.65154 R7 2.65765 0.00000 -0.00030 0.00026 -0.00004 2.65761 R8 2.62021 -0.00002 0.00009 -0.00008 0.00001 2.62022 R9 2.04245 -0.00002 0.00025 -0.00027 -0.00002 2.04243 R10 2.63973 0.00000 0.00015 -0.00012 0.00002 2.63976 R11 2.04583 -0.00001 0.00003 -0.00003 -0.00000 2.04583 R12 2.64214 -0.00000 0.00014 -0.00014 0.00000 2.64214 R13 2.82357 0.00001 -0.00002 0.00004 0.00002 2.82359 R14 2.61266 -0.00001 0.00010 -0.00008 0.00002 2.61268 R15 2.04561 0.00000 0.00001 -0.00001 0.00000 2.04562 R16 2.04248 0.00001 0.00024 -0.00018 0.00006 2.04254 R17 2.29977 -0.00002 -0.00006 0.00002 -0.00004 2.29973 R18 2.86567 0.00002 -0.00007 0.00008 0.00001 2.86568 R19 2.06581 -0.00001 -0.00001 -0.00001 -0.00002 2.06579 R20 2.05564 -0.00000 0.00002 -0.00001 0.00000 2.05565 R21 2.06560 0.00001 0.00002 0.00001 0.00002 2.06562 R22 2.63477 0.00000 0.00017 -0.00014 0.00003 2.63480 R23 2.04978 0.00000 0.00001 -0.00000 0.00001 2.04979 R24 2.63777 -0.00001 0.00016 -0.00016 0.00000 2.63777 R25 2.84649 -0.00002 -0.00012 0.00003 -0.00008 2.84641 R26 2.62028 -0.00002 0.00008 -0.00007 0.00001 2.62029 R27 2.05016 0.00000 0.00001 -0.00000 0.00001 2.05016 R28 2.04287 0.00001 0.00024 -0.00018 0.00006 2.04293 R29 2.06187 0.00000 0.00001 -0.00001 0.00001 2.06188 R30 2.06850 0.00000 0.00001 0.00000 0.00001 2.06852 R31 2.06393 -0.00000 -0.00000 -0.00000 -0.00001 2.06393 A1 2.12470 -0.00000 -0.00020 0.00021 0.00001 2.12470 A2 2.10257 0.00002 0.00014 -0.00001 0.00013 2.10270 A3 2.05592 -0.00001 0.00006 -0.00020 -0.00013 2.05578 A4 2.12623 0.00011 -0.00025 0.00056 0.00031 2.12654 A5 2.03190 -0.00001 0.00042 -0.00046 -0.00005 2.03186 A6 2.12504 -0.00009 -0.00016 -0.00010 -0.00026 2.12478 A7 2.12338 0.00011 -0.00026 0.00058 0.00032 2.12369 A8 2.12380 -0.00009 -0.00017 -0.00009 -0.00026 2.12354 A9 2.03601 -0.00002 0.00044 -0.00049 -0.00005 2.03595 A10 2.12428 0.00000 -0.00021 0.00023 0.00002 2.12431 A11 2.10104 0.00001 0.00015 -0.00003 0.00012 2.10116 A12 2.05786 -0.00001 0.00006 -0.00020 -0.00014 2.05772 A13 2.11164 -0.00000 0.00004 -0.00001 0.00003 2.11167 A14 2.07016 -0.00001 -0.00029 0.00013 -0.00016 2.07000 A15 2.10139 0.00001 0.00024 -0.00012 0.00013 2.10152 A16 2.05715 0.00000 -0.00010 0.00003 -0.00007 2.05708 A17 2.14841 0.00002 0.00006 0.00004 0.00010 2.14851 A18 2.07762 -0.00002 0.00004 -0.00007 -0.00003 2.07759 A19 2.11215 0.00001 0.00005 -0.00001 0.00004 2.11220 A20 2.06619 0.00001 0.00029 -0.00014 0.00016 2.06635 A21 2.10484 -0.00002 -0.00035 0.00015 -0.00020 2.10464 A22 2.12513 0.00001 -0.00022 0.00025 0.00003 2.12516 A23 2.09959 -0.00002 0.00018 -0.00018 -0.00000 2.09959 A24 2.05846 0.00001 0.00004 -0.00007 -0.00003 2.05843 A25 2.10686 -0.00002 0.00004 -0.00007 -0.00006 2.10680 A26 2.07577 0.00001 -0.00012 0.00012 -0.00004 2.07574 A27 2.10055 0.00001 0.00017 -0.00005 0.00009 2.10065 A28 1.93576 0.00002 0.00003 0.00010 0.00013 1.93590 A29 1.89719 0.00001 0.00010 0.00001 0.00011 1.89730 A30 1.93716 -0.00002 -0.00017 -0.00003 -0.00020 1.93696 A31 1.90902 -0.00001 0.00005 -0.00001 0.00004 1.90905 A32 1.87479 -0.00000 0.00001 -0.00001 -0.00000 1.87479 A33 1.90968 -0.00000 -0.00002 -0.00005 -0.00008 1.90960 A34 2.11978 -0.00000 0.00007 -0.00004 0.00003 2.11981 A35 2.07783 -0.00001 -0.00028 0.00015 -0.00012 2.07771 A36 2.08557 0.00001 0.00021 -0.00011 0.00009 2.08566 A37 2.04559 0.00001 -0.00014 0.00008 -0.00005 2.04554 A38 2.12178 -0.00001 0.00005 -0.00005 -0.00000 2.12178 A39 2.11570 0.00000 0.00009 -0.00004 0.00006 2.11575 A40 2.11979 -0.00000 0.00007 -0.00004 0.00002 2.11981 A41 2.08593 0.00001 0.00021 -0.00010 0.00011 2.08604 A42 2.07747 -0.00001 -0.00028 0.00014 -0.00013 2.07734 A43 2.12460 0.00001 -0.00021 0.00024 0.00004 2.12463 A44 2.10200 -0.00002 0.00016 -0.00017 -0.00001 2.10199 A45 2.05658 0.00001 0.00005 -0.00008 -0.00003 2.05656 A46 1.94453 0.00000 -0.00001 0.00002 0.00001 1.94454 A47 1.93746 0.00000 -0.00003 0.00003 0.00000 1.93746 A48 1.94399 0.00000 0.00001 -0.00000 0.00001 1.94400 A49 1.87651 -0.00000 -0.00003 -0.00000 -0.00003 1.87648 A50 1.88692 -0.00000 0.00005 -0.00003 0.00002 1.88694 A51 1.87126 -0.00000 0.00001 -0.00002 -0.00001 1.87125 D1 -3.13914 -0.00002 -0.00082 0.00017 -0.00065 -3.13979 D2 -0.00268 0.00002 0.00022 0.00018 0.00040 -0.00228 D3 0.00070 -0.00004 -0.00122 -0.00018 -0.00140 -0.00070 D4 3.13716 0.00000 -0.00018 -0.00017 -0.00036 3.13681 D5 -0.00087 -0.00001 0.00028 -0.00048 -0.00021 -0.00108 D6 3.13844 -0.00001 0.00027 -0.00028 -0.00001 3.13843 D7 -3.14076 0.00000 0.00067 -0.00014 0.00053 -3.14023 D8 -0.00145 0.00001 0.00067 0.00006 0.00073 -0.00072 D9 -0.00000 0.00009 -0.00000 0.00000 -0.00000 -0.00000 D10 -3.13889 0.00004 -0.00106 0.00006 -0.00100 -3.13988 D11 -3.13619 0.00004 -0.00110 -0.00000 -0.00110 -3.13729 D12 0.00811 -0.00000 -0.00215 0.00006 -0.00210 0.00601 D13 0.00249 -0.00002 -0.00070 0.00027 -0.00042 0.00207 D14 -3.13489 -0.00002 -0.00095 0.00010 -0.00085 -3.13574 D15 3.13896 0.00003 0.00034 0.00028 0.00062 3.13958 D16 0.00158 0.00002 0.00008 0.00011 0.00019 0.00177 D17 -3.13979 -0.00002 -0.00070 0.00008 -0.00061 -3.14040 D18 0.00303 -0.00004 -0.00124 -0.00002 -0.00126 0.00177 D19 -0.00077 0.00002 0.00031 0.00002 0.00033 -0.00044 D20 -3.14114 0.00000 -0.00024 -0.00008 -0.00032 -3.14145 D21 3.14008 0.00002 0.00037 0.00007 0.00045 3.14052 D22 -0.00065 0.00002 0.00003 0.00007 0.00010 -0.00055 D23 0.00106 -0.00002 -0.00063 0.00013 -0.00050 0.00056 D24 -3.13967 -0.00002 -0.00097 0.00013 -0.00085 -3.14052 D25 0.00015 -0.00001 0.00012 -0.00018 -0.00006 0.00009 D26 -3.14138 -0.00001 0.00027 -0.00022 0.00005 -3.14133 D27 3.14054 0.00001 0.00066 -0.00008 0.00058 3.14112 D28 -0.00099 0.00001 0.00080 -0.00012 0.00068 -0.00030 D29 0.00023 -0.00000 -0.00025 0.00018 -0.00007 0.00016 D30 -3.14104 -0.00000 0.00000 -0.00013 -0.00013 -3.14117 D31 -3.14143 -0.00001 -0.00040 0.00022 -0.00018 3.14158 D32 0.00049 -0.00001 -0.00014 -0.00010 -0.00024 0.00025 D33 0.00006 0.00000 -0.00007 -0.00002 -0.00010 -0.00004 D34 3.14125 0.00001 -0.00012 0.00014 0.00003 3.14127 D35 3.14134 0.00000 -0.00031 0.00028 -0.00004 3.14130 D36 -0.00066 0.00001 -0.00036 0.00044 0.00009 -0.00057 D37 3.13859 0.00001 0.00013 0.00058 0.00071 3.13930 D38 -0.00265 0.00000 -0.00027 0.00070 0.00044 -0.00222 D39 -0.00267 0.00001 0.00038 0.00026 0.00064 -0.00203 D40 3.13927 0.00000 -0.00001 0.00039 0.00037 3.13964 D41 -0.00073 0.00001 0.00053 -0.00013 0.00039 -0.00033 D42 3.14002 0.00001 0.00086 -0.00013 0.00073 3.14075 D43 3.14128 0.00000 0.00057 -0.00030 0.00027 3.14155 D44 -0.00116 0.00001 0.00091 -0.00030 0.00061 -0.00055 D45 1.04709 -0.00001 -0.00042 -0.00064 -0.00106 1.04603 D46 -3.13668 0.00000 -0.00027 -0.00059 -0.00086 -3.13754 D47 -1.03559 -0.00001 -0.00033 -0.00067 -0.00101 -1.03659 D48 -2.09415 -0.00001 -0.00081 -0.00052 -0.00133 -2.09548 D49 0.00526 0.00000 -0.00066 -0.00047 -0.00113 0.00413 D50 2.10635 -0.00001 -0.00073 -0.00055 -0.00128 2.10508 D51 0.00456 0.00000 -0.00030 0.00032 0.00002 0.00458 D52 -3.12092 0.00000 -0.00020 0.00021 0.00001 -3.12090 D53 -3.13474 -0.00001 -0.00030 0.00012 -0.00018 -3.13492 D54 0.02296 -0.00000 -0.00019 0.00001 -0.00018 0.02278 D55 -0.00474 0.00000 -0.00018 0.00013 -0.00005 -0.00479 D56 3.13453 0.00000 -0.00004 0.00002 -0.00002 3.13451 D57 3.12079 0.00000 -0.00028 0.00024 -0.00004 3.12075 D58 -0.02312 0.00000 -0.00014 0.00013 -0.00002 -0.02314 D59 -0.33829 -0.00001 -0.00045 -0.00066 -0.00111 -0.33940 D60 1.75254 -0.00001 -0.00051 -0.00062 -0.00114 1.75140 D61 -2.44680 -0.00001 -0.00051 -0.00063 -0.00114 -2.44794 D62 2.82006 -0.00001 -0.00034 -0.00077 -0.00111 2.81895 D63 -1.37229 -0.00001 -0.00041 -0.00074 -0.00114 -1.37343 D64 0.71155 -0.00001 -0.00040 -0.00075 -0.00115 0.71041 D65 0.00125 0.00001 0.00070 -0.00043 0.00026 0.00151 D66 3.13874 0.00001 0.00094 -0.00026 0.00068 3.13942 D67 -3.13803 0.00000 0.00056 -0.00033 0.00023 -3.13780 D68 -0.00055 0.00001 0.00081 -0.00016 0.00065 0.00011 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003617 0.001800 NO RMS Displacement 0.001038 0.001200 YES Predicted change in Energy=-2.954928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017368 0.000298 -0.003966 2 6 0 -0.004149 0.001190 1.397796 3 6 0 1.267137 0.002610 2.170793 4 6 0 2.517119 0.003125 1.533346 5 6 0 3.702303 0.003044 2.252993 6 6 0 3.695561 0.002338 3.649876 7 6 0 2.456342 0.001519 4.297327 8 6 0 1.276178 0.001458 3.577110 9 1 0 0.346465 0.000008 4.128388 10 1 0 2.441089 0.000664 5.379713 11 6 0 4.943299 0.002754 4.471899 12 8 0 4.886685 0.004510 5.687547 13 6 0 6.286058 0.001056 3.767183 14 1 0 6.394411 0.883855 3.131620 15 1 0 7.073798 -0.002547 4.517360 16 1 0 6.390614 -0.878287 3.126366 17 1 0 4.638625 0.003706 1.709541 18 1 0 2.580609 0.004139 0.454406 19 6 0 -1.204757 0.001107 -0.722969 20 6 0 -2.443204 0.001570 -0.082458 21 6 0 -2.439633 0.006868 1.313374 22 6 0 -1.254970 0.005813 2.033947 23 1 0 -1.320540 0.012207 3.113012 24 1 0 -3.382301 0.014095 1.850343 25 6 0 -3.733068 -0.024101 -0.859885 26 1 0 -3.582676 0.296813 -1.891824 27 1 0 -4.154852 -1.033821 -0.887053 28 1 0 -4.483684 0.627693 -0.407554 29 1 0 -1.164020 0.003359 -1.806906 30 1 0 0.909239 0.001276 -0.561078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401825 0.000000 3 C 2.525773 1.487848 0.000000 4 C 2.964281 2.524910 1.403137 0.000000 5 C 4.350842 3.803834 2.436554 1.386562 0.000000 6 C 5.209262 4.331249 2.843402 2.422483 1.396900 7 C 4.961891 3.802801 2.436464 2.764649 2.394102 8 C 3.807541 2.527577 1.406347 2.391005 2.763942 9 H 4.148340 2.753010 2.163290 3.383192 3.844316 10 H 5.918446 4.672778 3.416919 3.847118 3.371505 11 C 6.681436 5.824719 4.336964 3.810701 2.542364 12 O 7.512860 6.505554 5.046652 4.782492 3.633032 13 C 7.345389 6.721659 5.266691 4.381203 2.994756 14 H 7.191904 6.687811 5.290437 4.285273 2.965680 15 H 8.409936 7.734922 6.262884 5.446806 4.061326 16 H 7.185619 6.682397 5.285747 4.280019 2.960834 17 H 4.961288 4.653229 3.402894 2.128810 1.082607 18 H 2.638106 2.751539 2.161295 1.080808 2.119697 19 C 1.388113 2.437028 3.805800 4.352393 5.738954 20 C 2.427106 2.853094 4.340941 5.216860 6.574313 21 C 2.757317 2.436954 3.804646 4.961632 6.213396 22 C 2.384277 1.403304 2.525819 3.805163 4.962111 23 H 3.378454 2.162168 2.753896 4.150066 5.095947 24 H 3.842060 3.408353 4.660481 5.907940 7.096045 25 C 3.813086 4.359198 5.847031 6.692767 8.060738 26 H 4.045164 4.869789 6.333411 7.001824 8.386700 27 H 4.355229 4.849755 6.310513 7.172781 8.524662 28 H 4.528188 4.870116 6.333288 7.291668 8.630127 29 H 2.136683 3.408141 4.661825 4.970721 6.337498 30 H 1.081191 2.161357 2.755215 2.640435 3.964872 6 7 8 9 10 6 C 0.000000 7 C 1.398162 0.000000 8 C 2.420477 1.382570 0.000000 9 H 3.383109 2.116630 1.080868 0.000000 10 H 2.136829 1.082494 2.146251 2.439931 0.000000 11 C 1.494179 2.493077 3.774708 4.609652 2.661801 12 O 2.360272 2.799873 4.182070 4.800478 2.464896 13 C 2.593152 3.866236 5.013485 5.950566 4.169417 14 H 2.886079 4.200688 5.212811 6.192930 4.632786 15 H 3.487841 4.622697 5.873370 6.738569 4.712287 16 H 2.883205 4.198059 5.209086 6.189280 4.631292 17 H 2.157376 3.385114 3.846280 4.926812 4.277772 18 H 3.384399 3.844931 3.384203 4.299949 4.927284 19 C 6.567716 6.213455 4.964446 5.093325 7.108792 20 C 7.184341 6.571763 5.217877 5.051088 7.327458 21 C 6.565049 5.733636 4.351067 3.960643 6.352685 22 C 5.207591 4.347039 2.964470 2.636534 4.985482 23 H 5.044759 3.958226 2.637887 1.951933 4.391802 24 H 7.303053 6.330690 4.968230 4.369598 6.809442 25 C 8.690407 8.056444 6.691796 6.444071 8.778008 26 H 9.152589 8.652313 7.321539 7.195081 9.447153 27 H 9.126135 8.465082 7.106099 6.818014 9.156908 28 H 9.151714 8.407851 7.031766 6.655757 9.046442 29 H 7.306983 7.097090 5.911193 6.124483 8.040169 30 H 5.049329 5.098787 4.154425 4.723115 6.135109 11 12 13 14 15 11 C 0.000000 12 O 1.216967 0.000000 13 C 1.516453 2.376143 0.000000 14 H 2.162964 3.095037 1.093167 0.000000 15 H 2.130990 2.480494 1.087802 1.779761 0.000000 16 H 2.163657 3.098513 1.093080 1.762154 1.780035 17 H 2.779110 3.985733 2.635894 2.424821 3.716713 18 H 4.660747 5.718720 4.970399 4.741990 6.057755 19 C 8.048928 8.843098 8.733486 8.566473 9.797731 20 C 8.677707 9.328464 9.540428 9.445220 10.570320 21 C 8.030192 8.532780 9.064155 9.061759 10.038475 22 C 6.660492 7.146238 7.737651 7.777460 8.691133 23 H 6.409551 6.719965 7.634684 7.764058 8.511012 24 H 8.728591 9.115939 9.856552 9.898598 10.790887 25 C 10.183712 10.824501 11.036000 10.923476 12.070774 26 H 10.643105 11.369361 11.379971 11.185789 12.438959 27 H 10.609864 11.227328 11.478044 11.450510 12.504151 28 H 10.633326 11.195643 11.567561 11.442217 12.578846 29 H 8.759152 9.632126 9.304523 9.071615 10.385472 30 H 6.450155 7.407118 6.902466 6.670988 7.987011 16 17 18 19 20 16 H 0.000000 17 H 2.419663 0.000000 18 H 4.736474 2.410559 0.000000 19 C 8.560395 6.329472 3.964241 0.000000 20 C 9.439652 7.305037 5.052418 1.394277 0.000000 21 C 9.057798 7.089337 5.093198 2.381523 1.395847 22 C 7.773671 5.902517 4.148086 2.757378 2.427156 23 H 7.762413 6.122210 4.720934 3.837745 3.386963 24 H 9.896183 8.022168 6.124135 3.371024 2.148902 25 C 10.913696 8.757166 6.449083 2.532142 1.506254 26 H 11.226291 8.980285 6.601252 2.666114 2.158557 27 H 11.284440 9.227351 6.945740 3.130665 2.156188 28 H 11.532863 9.385519 7.143950 3.353127 2.158999 29 H 9.065703 6.784990 4.374446 1.084704 2.147099 30 H 6.664559 4.366238 1.955682 2.120185 3.386436 21 22 23 24 25 21 C 0.000000 22 C 1.386598 0.000000 23 H 2.119220 1.081074 0.000000 24 H 1.084900 2.135255 2.417684 0.000000 25 C 2.529227 3.810004 4.648174 2.733099 0.000000 26 H 3.415247 4.573245 5.499695 3.758176 1.091100 27 H 2.977732 4.245279 5.012786 3.031221 1.094612 28 H 2.743203 4.095394 4.772702 2.586048 1.092183 29 H 3.370957 3.841930 4.922415 4.277423 2.738176 30 H 3.837779 3.379049 4.297787 4.922644 4.651983 26 27 28 29 30 26 H 0.000000 27 H 1.762820 0.000000 28 H 1.767584 1.760307 0.000000 29 H 2.437873 3.296505 3.656248 0.000000 30 H 4.694201 5.179064 5.431352 2.418780 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2435493 0.2019172 0.1856719 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3159057170 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000077 0.000073 -0.000192 Rot= 1.000000 0.000001 0.000010 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) = -655.456373815 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0043 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 -0.000021447 -0.000072236 -0.000053516 2 6 -0.000027038 0.000120739 -0.000010525 3 6 0.000021497 -0.000119626 0.000013010 4 6 0.000051687 0.000063823 -0.000001839 5 6 -0.000013009 -0.000001936 -0.000007990 6 6 -0.000029674 0.000021730 -0.000016895 7 6 -0.000011217 -0.000004190 -0.000005824 8 6 0.000026321 -0.000003185 0.000058707 9 1 0.000017790 0.000001776 -0.000011822 10 1 0.000004474 0.000005563 -0.000000986 11 6 0.000003490 -0.000034906 0.000000719 12 8 -0.000001178 -0.000003988 0.000005927 13 6 0.000007092 0.000042503 0.000002654 14 1 0.000003945 -0.000009987 -0.000005656 15 1 -0.000000727 -0.000001619 -0.000002017 16 1 -0.000001500 -0.000010367 0.000006014 17 1 -0.000001770 -0.000000532 0.000004711 18 1 -0.000013046 -0.000007976 0.000004771 19 6 0.000016509 -0.000007887 0.000004262 20 6 0.000021955 -0.000000404 0.000028928 21 6 0.000004804 0.000011823 -0.000000326 22 6 -0.000056205 0.000003729 0.000005181 23 1 0.000001592 0.000000122 -0.000021546 24 1 -0.000000597 -0.000003437 -0.000004619 25 6 0.000000444 0.000003077 -0.000001324 26 1 -0.000003229 0.000006462 0.000000841 27 1 0.000002351 -0.000002807 -0.000008654 28 1 -0.000001746 -0.000007469 0.000002269 29 1 -0.000003412 0.000001975 0.000001039 30 1 0.000001846 0.000009230 0.000014504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120739 RMS 0.000026281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077219 RMS 0.000014486 Search for a local minimum. Step number 6 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.72D-07 DEPred=-2.95D-07 R= 9.20D-01 Trust test= 9.20D-01 RLast= 5.93D-03 DXMaxT set to 3.41D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00373 0.00602 0.00830 0.01217 0.01531 Eigenvalues --- 0.01686 0.01759 0.01951 0.02068 0.02102 Eigenvalues --- 0.02120 0.02146 0.02154 0.02175 0.02175 Eigenvalues --- 0.02184 0.02187 0.02201 0.02205 0.02220 Eigenvalues --- 0.02266 0.03571 0.07081 0.07175 0.07182 Eigenvalues --- 0.07359 0.15217 0.15872 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16031 0.16223 0.16468 Eigenvalues --- 0.21997 0.22003 0.22947 0.23230 0.24005 Eigenvalues --- 0.24817 0.24986 0.24998 0.25000 0.25045 Eigenvalues --- 0.25628 0.30713 0.31568 0.33072 0.34241 Eigenvalues --- 0.34300 0.34406 0.34435 0.34516 0.34647 Eigenvalues --- 0.35054 0.35315 0.35371 0.35394 0.35587 Eigenvalues --- 0.35593 0.35649 0.35654 0.37060 0.39923 Eigenvalues --- 0.42011 0.42236 0.43202 0.45311 0.45665 Eigenvalues --- 0.45851 0.46447 0.46725 0.47292 0.47949 Eigenvalues --- 0.49205 0.50678 0.965501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.13090832D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88859 -0.95810 0.11444 -0.01171 -0.03322 Iteration 1 RMS(Cart)= 0.00070892 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000185 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64906 0.00003 -0.00002 0.00007 0.00005 2.64911 R2 2.62315 -0.00003 -0.00004 -0.00000 -0.00004 2.62311 R3 2.04316 -0.00001 0.00005 -0.00005 0.00000 2.04316 R4 2.81163 0.00008 -0.00055 0.00056 0.00002 2.81164 R5 2.65186 0.00003 -0.00012 0.00016 0.00004 2.65190 R6 2.65154 0.00002 -0.00004 0.00007 0.00003 2.65158 R7 2.65761 0.00004 -0.00013 0.00018 0.00005 2.65766 R8 2.62022 -0.00002 -0.00002 -0.00001 -0.00003 2.62019 R9 2.04243 -0.00001 0.00005 -0.00005 0.00000 2.04243 R10 2.63976 -0.00001 0.00007 -0.00007 -0.00001 2.63975 R11 2.04583 -0.00000 -0.00001 0.00000 -0.00001 2.04583 R12 2.64214 -0.00001 0.00005 -0.00006 -0.00001 2.64213 R13 2.82359 0.00001 0.00004 0.00000 0.00004 2.82363 R14 2.61268 -0.00002 -0.00001 -0.00001 -0.00002 2.61266 R15 2.04562 -0.00000 0.00000 -0.00000 -0.00000 2.04562 R16 2.04254 -0.00002 0.00013 -0.00015 -0.00002 2.04252 R17 2.29973 0.00001 -0.00003 0.00002 -0.00001 2.29972 R18 2.86568 0.00001 0.00002 -0.00000 0.00002 2.86570 R19 2.06579 -0.00000 -0.00002 0.00000 -0.00002 2.06576 R20 2.05565 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06562 0.00000 0.00002 0.00001 0.00002 2.06565 R22 2.63480 -0.00001 0.00008 -0.00007 0.00001 2.63481 R23 2.04979 -0.00000 0.00001 -0.00000 0.00000 2.04980 R24 2.63777 -0.00002 0.00006 -0.00008 -0.00002 2.63775 R25 2.84641 0.00001 -0.00008 0.00006 -0.00002 2.84638 R26 2.62029 -0.00002 -0.00002 0.00001 -0.00001 2.62028 R27 2.05016 -0.00000 0.00000 -0.00000 0.00000 2.05017 R28 2.04293 -0.00002 0.00013 -0.00015 -0.00002 2.04291 R29 2.06188 0.00000 0.00000 -0.00000 0.00000 2.06188 R30 2.06852 0.00000 0.00001 0.00000 0.00001 2.06853 R31 2.06393 -0.00000 -0.00001 -0.00000 -0.00001 2.06392 A1 2.12470 0.00000 -0.00010 0.00011 0.00001 2.12472 A2 2.10270 -0.00002 0.00017 -0.00021 -0.00004 2.10265 A3 2.05578 0.00001 -0.00007 0.00010 0.00002 2.05581 A4 2.12654 -0.00004 0.00022 -0.00031 -0.00008 2.12646 A5 2.03186 -0.00001 0.00016 -0.00019 -0.00003 2.03183 A6 2.12478 0.00005 -0.00038 0.00050 0.00012 2.12490 A7 2.12369 -0.00004 0.00023 -0.00031 -0.00008 2.12361 A8 2.12354 0.00005 -0.00038 0.00050 0.00013 2.12366 A9 2.03595 -0.00002 0.00015 -0.00020 -0.00004 2.03591 A10 2.12431 0.00001 -0.00008 0.00011 0.00003 2.12434 A11 2.10116 -0.00002 0.00016 -0.00020 -0.00004 2.10112 A12 2.05772 0.00001 -0.00008 0.00009 0.00001 2.05773 A13 2.11167 -0.00000 0.00001 -0.00001 -0.00000 2.11167 A14 2.07000 0.00000 -0.00018 0.00013 -0.00005 2.06995 A15 2.10152 -0.00000 0.00017 -0.00012 0.00005 2.10157 A16 2.05708 0.00001 -0.00004 0.00003 -0.00000 2.05708 A17 2.14851 -0.00000 0.00008 -0.00005 0.00004 2.14855 A18 2.07759 -0.00001 -0.00005 0.00001 -0.00003 2.07756 A19 2.11220 -0.00000 0.00003 -0.00001 0.00001 2.11221 A20 2.06635 -0.00000 0.00019 -0.00014 0.00005 2.06640 A21 2.10464 0.00001 -0.00021 0.00015 -0.00006 2.10458 A22 2.12516 -0.00000 -0.00008 0.00008 0.00001 2.12517 A23 2.09959 -0.00000 0.00003 -0.00002 0.00001 2.09960 A24 2.05843 0.00000 0.00005 -0.00006 -0.00002 2.05841 A25 2.10680 -0.00000 -0.00007 0.00005 -0.00003 2.10677 A26 2.07574 0.00001 0.00001 0.00000 -0.00000 2.07573 A27 2.10065 -0.00000 0.00010 -0.00006 0.00003 2.10068 A28 1.93590 0.00002 0.00012 0.00003 0.00015 1.93605 A29 1.89730 0.00000 0.00009 -0.00004 0.00005 1.89736 A30 1.93696 -0.00001 -0.00017 -0.00000 -0.00017 1.93679 A31 1.90905 -0.00000 0.00003 0.00002 0.00005 1.90911 A32 1.87479 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A33 1.90960 -0.00000 -0.00007 -0.00001 -0.00008 1.90952 A34 2.11981 -0.00000 0.00002 -0.00002 -0.00000 2.11981 A35 2.07771 0.00001 -0.00015 0.00012 -0.00003 2.07768 A36 2.08566 -0.00000 0.00014 -0.00010 0.00003 2.08570 A37 2.04554 0.00002 -0.00002 0.00003 0.00001 2.04555 A38 2.12178 -0.00001 -0.00001 -0.00002 -0.00003 2.12174 A39 2.11575 -0.00000 0.00004 -0.00001 0.00002 2.11578 A40 2.11981 -0.00000 0.00001 -0.00001 -0.00000 2.11981 A41 2.08604 -0.00000 0.00015 -0.00012 0.00003 2.08607 A42 2.07734 0.00001 -0.00016 0.00013 -0.00003 2.07730 A43 2.12463 -0.00000 -0.00007 0.00008 0.00001 2.12464 A44 2.10199 0.00000 0.00003 -0.00001 0.00001 2.10200 A45 2.05656 0.00000 0.00004 -0.00006 -0.00002 2.05654 A46 1.94454 0.00000 0.00001 0.00001 0.00002 1.94455 A47 1.93746 0.00000 -0.00001 0.00002 0.00001 1.93747 A48 1.94400 0.00000 0.00001 0.00000 0.00001 1.94401 A49 1.87648 -0.00000 -0.00002 -0.00001 -0.00003 1.87645 A50 1.88694 -0.00000 0.00002 -0.00002 0.00000 1.88694 A51 1.87125 -0.00000 -0.00000 -0.00000 -0.00001 1.87124 D1 -3.13979 -0.00001 -0.00050 0.00012 -0.00038 -3.14017 D2 -0.00228 0.00001 0.00028 -0.00005 0.00023 -0.00205 D3 -0.00070 -0.00002 -0.00123 0.00034 -0.00090 -0.00159 D4 3.13681 0.00000 -0.00045 0.00017 -0.00028 3.13652 D5 -0.00108 -0.00001 -0.00015 -0.00002 -0.00017 -0.00125 D6 3.13843 -0.00001 -0.00006 -0.00002 -0.00009 3.13835 D7 -3.14023 -0.00000 0.00057 -0.00024 0.00033 -3.13990 D8 -0.00072 0.00000 0.00065 -0.00023 0.00042 -0.00030 D9 -0.00000 0.00005 -0.00000 0.00000 -0.00000 -0.00000 D10 -3.13988 0.00003 -0.00081 0.00025 -0.00056 -3.14044 D11 -3.13729 0.00003 -0.00083 0.00018 -0.00064 -3.13793 D12 0.00601 0.00001 -0.00163 0.00043 -0.00120 0.00481 D13 0.00207 -0.00001 -0.00030 0.00011 -0.00019 0.00188 D14 -3.13574 -0.00001 -0.00079 0.00035 -0.00044 -3.13618 D15 3.13958 0.00001 0.00048 -0.00006 0.00042 3.13999 D16 0.00177 0.00001 -0.00001 0.00018 0.00017 0.00194 D17 -3.14040 -0.00001 -0.00049 0.00014 -0.00035 -3.14075 D18 0.00177 -0.00002 -0.00116 0.00038 -0.00078 0.00099 D19 -0.00044 0.00001 0.00027 -0.00009 0.00018 -0.00025 D20 -3.14145 0.00000 -0.00039 0.00014 -0.00025 3.14148 D21 3.14052 0.00001 0.00036 -0.00009 0.00027 3.14079 D22 -0.00055 0.00001 -0.00007 0.00013 0.00007 -0.00048 D23 0.00056 -0.00001 -0.00041 0.00015 -0.00026 0.00030 D24 -3.14052 -0.00001 -0.00083 0.00037 -0.00046 -3.14098 D25 0.00009 -0.00000 -0.00004 -0.00000 -0.00004 0.00004 D26 -3.14133 -0.00000 -0.00003 -0.00002 -0.00004 -3.14138 D27 3.14112 0.00000 0.00061 -0.00023 0.00038 3.14150 D28 -0.00030 0.00000 0.00063 -0.00025 0.00038 0.00008 D29 0.00016 -0.00000 -0.00008 0.00005 -0.00003 0.00013 D30 -3.14117 -0.00000 -0.00011 -0.00005 -0.00016 -3.14133 D31 3.14158 -0.00000 -0.00009 0.00006 -0.00003 3.14155 D32 0.00025 -0.00000 -0.00013 -0.00003 -0.00016 0.00009 D33 -0.00004 0.00000 -0.00006 0.00001 -0.00004 -0.00008 D34 3.14127 0.00001 0.00009 -0.00001 0.00008 3.14135 D35 3.14130 0.00000 -0.00002 0.00010 0.00008 3.14138 D36 -0.00057 0.00001 0.00012 0.00008 0.00020 -0.00037 D37 3.13930 0.00000 0.00051 0.00022 0.00073 3.14003 D38 -0.00222 0.00001 0.00037 0.00035 0.00072 -0.00150 D39 -0.00203 0.00000 0.00048 0.00012 0.00060 -0.00143 D40 3.13964 0.00001 0.00033 0.00025 0.00058 3.14023 D41 -0.00033 0.00000 0.00031 -0.00011 0.00020 -0.00014 D42 3.14075 0.00000 0.00072 -0.00033 0.00039 3.14115 D43 3.14155 0.00000 0.00016 -0.00009 0.00007 -3.14157 D44 -0.00055 0.00000 0.00057 -0.00030 0.00027 -0.00028 D45 1.04603 -0.00001 -0.00093 -0.00037 -0.00130 1.04474 D46 -3.13754 -0.00000 -0.00076 -0.00034 -0.00111 -3.13865 D47 -1.03659 -0.00001 -0.00089 -0.00039 -0.00128 -1.03787 D48 -2.09548 -0.00000 -0.00108 -0.00024 -0.00131 -2.09679 D49 0.00413 0.00000 -0.00091 -0.00021 -0.00112 0.00301 D50 2.10508 -0.00001 -0.00104 -0.00026 -0.00129 2.10379 D51 0.00458 0.00000 0.00002 0.00004 0.00006 0.00464 D52 -3.12090 0.00000 0.00000 0.00006 0.00006 -3.12084 D53 -3.13492 -0.00000 -0.00006 0.00004 -0.00003 -3.13495 D54 0.02278 0.00000 -0.00008 0.00006 -0.00002 0.02276 D55 -0.00479 0.00000 -0.00004 0.00002 -0.00002 -0.00481 D56 3.13451 0.00000 0.00004 -0.00000 0.00004 3.13455 D57 3.12075 0.00000 -0.00003 -0.00000 -0.00003 3.12072 D58 -0.02314 0.00000 0.00006 -0.00003 0.00003 -0.02310 D59 -0.33940 -0.00001 -0.00092 -0.00052 -0.00144 -0.34084 D60 1.75140 -0.00001 -0.00095 -0.00051 -0.00146 1.74994 D61 -2.44794 -0.00001 -0.00095 -0.00050 -0.00146 -2.44940 D62 2.81895 -0.00001 -0.00094 -0.00049 -0.00143 2.81752 D63 -1.37343 -0.00001 -0.00097 -0.00049 -0.00146 -1.37489 D64 0.71041 -0.00001 -0.00097 -0.00048 -0.00145 0.70896 D65 0.00151 0.00000 0.00019 -0.00010 0.00009 0.00161 D66 3.13942 0.00000 0.00067 -0.00033 0.00033 3.13975 D67 -3.13780 -0.00000 0.00011 -0.00008 0.00003 -3.13777 D68 0.00011 0.00000 0.00058 -0.00031 0.00027 0.00038 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003142 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-1.043991D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017381 0.000692 -0.003773 2 6 0 -0.004285 0.001521 1.398017 3 6 0 1.267004 0.002507 2.171024 4 6 0 2.516954 0.002655 1.533475 5 6 0 3.702201 0.002578 2.252991 6 6 0 3.695603 0.002297 3.649872 7 6 0 2.456454 0.001935 4.297444 8 6 0 1.276215 0.001959 3.577367 9 1 0 0.346585 0.001244 4.128763 10 1 0 2.441255 0.001484 5.379830 11 6 0 4.943412 0.002535 4.471824 12 8 0 4.886845 0.003912 5.687467 13 6 0 6.286131 0.001116 3.767009 14 1 0 6.394006 0.883383 3.130648 15 1 0 7.073964 -0.001527 4.517090 16 1 0 6.391039 -0.878763 3.126963 17 1 0 4.638436 0.002905 1.709396 18 1 0 2.580316 0.002968 0.454525 19 6 0 -1.204677 0.001455 -0.722887 20 6 0 -2.443192 0.001603 -0.082498 21 6 0 -2.439782 0.006706 1.313323 22 6 0 -1.255206 0.005741 2.034026 23 1 0 -1.320921 0.011657 3.113074 24 1 0 -3.382493 0.013649 1.850218 25 6 0 -3.732936 -0.024202 -0.860097 26 1 0 -3.582745 0.298257 -1.891585 27 1 0 -4.153777 -1.034282 -0.888716 28 1 0 -4.484219 0.626254 -0.406958 29 1 0 -1.163795 0.003841 -1.806819 30 1 0 0.909297 0.002238 -0.560766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401851 0.000000 3 C 2.525745 1.487857 0.000000 4 C 2.964116 2.524876 1.403155 0.000000 5 C 4.350664 3.803817 2.436576 1.386547 0.000000 6 C 5.209162 4.331285 2.843428 2.422468 1.396897 7 C 4.961887 3.802883 2.436484 2.764631 2.394092 8 C 3.807618 2.527696 1.406373 2.391010 2.763943 9 H 4.148533 2.753196 2.163311 3.383197 3.844305 10 H 5.918452 4.672848 3.416915 3.847101 3.371515 11 C 6.681350 5.824775 4.337010 3.810721 2.542406 12 O 7.512766 6.505578 5.046645 4.782472 3.633045 13 C 7.345274 6.721715 5.266764 4.381252 2.994820 14 H 7.190940 6.687139 5.289893 4.284645 2.965116 15 H 8.409838 7.735001 6.262973 5.446863 4.061398 16 H 7.186292 6.683138 5.286416 4.280729 2.961493 17 H 4.961006 4.653152 3.402889 2.128764 1.082604 18 H 2.637816 2.751426 2.161286 1.080808 2.119694 19 C 1.388091 2.437042 3.805775 4.352207 5.738754 20 C 2.427088 2.853102 4.340958 5.216744 6.574220 21 C 2.757318 2.436974 3.804724 4.961624 6.213448 22 C 2.384295 1.403327 2.525930 3.805227 4.962241 23 H 3.378471 2.162187 2.754070 4.150241 5.096232 24 H 3.842061 3.408360 4.660565 5.907954 7.096143 25 C 3.813038 4.359194 5.847034 6.692610 8.060601 26 H 4.045269 4.869795 6.333429 7.001767 8.386618 27 H 4.354775 4.849775 6.310452 7.172231 8.524188 28 H 4.528414 4.870116 6.333374 7.291816 8.630282 29 H 2.136645 3.408144 4.661762 4.970461 6.337190 30 H 1.081192 2.161357 2.755110 2.640152 3.964535 6 7 8 9 10 6 C 0.000000 7 C 1.398156 0.000000 8 C 2.420475 1.382562 0.000000 9 H 3.383084 2.116602 1.080856 0.000000 10 H 2.136854 1.082493 2.146205 2.439839 0.000000 11 C 1.494200 2.493064 3.774704 4.609611 2.661817 12 O 2.360266 2.799816 4.182007 4.800367 2.464864 13 C 2.593175 3.866236 5.013504 5.950552 4.169443 14 H 2.885704 4.200319 5.212318 6.192391 4.632581 15 H 3.487894 4.622732 5.873414 6.738578 4.712358 16 H 2.883587 4.198405 5.209602 6.189785 4.631526 17 H 2.157401 3.385120 3.846277 4.926797 4.277814 18 H 3.384391 3.844915 3.384202 4.299951 4.927268 19 C 6.567630 6.213502 4.964575 5.093616 7.108866 20 C 7.184385 6.571943 5.218103 5.051493 7.327678 21 C 6.565244 5.733945 4.351384 3.961133 6.353033 22 C 5.207828 4.347355 2.964794 2.636982 4.985804 23 H 5.045172 3.958711 2.638329 1.952514 4.392296 24 H 7.303310 6.331063 4.968575 4.370120 6.809872 25 C 8.690438 8.056641 6.692037 6.444522 8.778268 26 H 9.152578 8.652388 7.321660 7.195307 9.447229 27 H 9.126119 8.465528 7.106652 6.819140 9.157616 28 H 9.151868 8.407980 7.031870 6.655830 9.046516 29 H 7.306794 7.097059 5.911270 6.124736 8.040170 30 H 5.049057 5.098617 4.154368 4.723169 6.134948 11 12 13 14 15 11 C 0.000000 12 O 1.216960 0.000000 13 C 1.516462 2.376166 0.000000 14 H 2.163069 3.095534 1.093156 0.000000 15 H 2.131036 2.480585 1.087800 1.779784 0.000000 16 H 2.163552 3.098047 1.093093 1.762153 1.779995 17 H 2.779212 3.985820 2.636034 2.424299 3.716849 18 H 4.660784 5.718720 4.970474 4.741413 6.057832 19 C 8.048852 8.843036 8.733348 8.565483 9.797615 20 C 8.677775 9.328556 9.540429 9.444465 10.570359 21 C 8.030423 8.533030 9.064334 9.061293 10.038702 22 C 6.660761 7.146497 7.737894 7.777099 8.691417 23 H 6.410005 6.720411 7.635115 7.764040 8.511494 24 H 8.728897 9.116278 9.856801 9.898276 10.791197 25 C 10.183767 10.824602 11.035962 10.922670 12.070781 26 H 10.643109 11.369372 11.379925 11.184845 12.438908 27 H 10.609865 11.227505 11.477783 11.449387 12.504059 28 H 10.633521 11.195811 11.567767 11.441877 12.579029 29 H 8.758958 9.631956 9.304245 9.070421 10.385208 30 H 6.449887 7.406842 6.902172 6.669707 7.986724 16 17 18 19 20 16 H 0.000000 17 H 2.420424 0.000000 18 H 4.737191 2.410510 0.000000 19 C 8.561018 6.329136 3.963896 0.000000 20 C 9.440303 7.304816 5.052132 1.394281 0.000000 21 C 9.058517 7.089292 5.093028 2.381526 1.395835 22 C 7.774440 5.902576 4.148019 2.757380 2.427139 23 H 7.763206 6.122445 4.720976 3.837735 3.386927 24 H 9.896889 8.022173 6.123983 3.371039 2.148912 25 C 10.914293 8.756877 6.448731 2.532110 1.506242 26 H 11.227091 8.980095 6.601117 2.666300 2.158559 27 H 11.284636 9.226535 6.944653 3.130087 2.156188 28 H 11.533643 9.385646 7.144110 3.353444 2.158994 29 H 9.066241 6.784516 4.374020 1.084706 2.147125 30 H 6.665208 4.365789 1.955281 2.120181 3.386432 21 22 23 24 25 21 C 0.000000 22 C 1.386591 0.000000 23 H 2.119192 1.081063 0.000000 24 H 1.084901 2.135228 2.417620 0.000000 25 C 2.529221 3.809986 4.648138 2.733139 0.000000 26 H 3.415084 4.573120 5.499508 3.757950 1.091102 27 H 2.978324 4.245679 5.013320 3.032292 1.094618 28 H 2.742797 4.095115 4.772296 2.585330 1.092178 29 H 3.370970 3.841934 4.922408 4.277457 2.738166 30 H 3.837780 3.379058 4.297797 4.922645 4.651949 26 27 28 29 30 26 H 0.000000 27 H 1.762806 0.000000 28 H 1.767584 1.760302 0.000000 29 H 2.438275 3.295543 3.656805 0.000000 30 H 4.694374 5.178479 5.431673 2.418752 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2435231 0.2019146 0.1856696 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3119941546 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000037 0.000070 0.000070 Rot= 1.000000 -0.000007 -0.000003 0.000009 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) = -655.456373946 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0043 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 -0.000012106 -0.000024138 -0.000031654 2 6 -0.000041677 0.000047475 -0.000017354 3 6 0.000035229 -0.000047643 0.000021865 4 6 0.000030613 0.000022572 -0.000002264 5 6 -0.000008035 0.000002931 -0.000007813 6 6 -0.000018321 0.000010846 -0.000008126 7 6 -0.000016210 -0.000001003 -0.000002765 8 6 0.000012366 -0.000000799 0.000025427 9 1 0.000002241 -0.000005384 -0.000010728 10 1 0.000010921 0.000004718 -0.000000985 11 6 -0.000000750 -0.000020951 -0.000012666 12 8 0.000004474 -0.000003517 0.000012677 13 6 0.000002880 0.000029569 0.000000820 14 1 0.000001016 -0.000007452 -0.000004635 15 1 -0.000003231 -0.000002176 0.000001713 16 1 0.000000166 -0.000006893 0.000004330 17 1 0.000004174 -0.000003498 0.000008892 18 1 -0.000007090 0.000003830 0.000008711 19 6 0.000014592 -0.000016491 -0.000000527 20 6 0.000018793 0.000004582 0.000023476 21 6 0.000001643 0.000013770 0.000000352 22 6 -0.000017540 -0.000002243 0.000004075 23 1 0.000008191 0.000007175 -0.000007599 24 1 -0.000001827 -0.000004349 -0.000008789 25 6 -0.000009815 0.000000761 -0.000003753 26 1 -0.000001988 0.000006424 0.000000732 27 1 0.000004358 -0.000002371 -0.000008401 28 1 -0.000000763 -0.000006889 0.000002351 29 1 -0.000007955 0.000005238 0.000001461 30 1 -0.000004348 -0.000004091 0.000011179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047643 RMS 0.000014274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060836 RMS 0.000008346 Search for a local minimum. Step number 7 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.31D-07 DEPred=-1.04D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.46D-03 DXMaxT set to 3.41D-01 ITU= 0 0 1 1 -1 1 0 Eigenvalues --- 0.00178 0.00589 0.00835 0.01490 0.01598 Eigenvalues --- 0.01704 0.01758 0.02069 0.02091 0.02118 Eigenvalues --- 0.02133 0.02149 0.02156 0.02174 0.02175 Eigenvalues --- 0.02185 0.02201 0.02205 0.02219 0.02237 Eigenvalues --- 0.02363 0.03571 0.07079 0.07174 0.07186 Eigenvalues --- 0.07293 0.15299 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16022 0.16220 0.16308 0.16509 Eigenvalues --- 0.22002 0.22011 0.22948 0.23141 0.24013 Eigenvalues --- 0.24940 0.24989 0.25000 0.25002 0.25470 Eigenvalues --- 0.25855 0.30758 0.31752 0.33062 0.34246 Eigenvalues --- 0.34386 0.34422 0.34516 0.34647 0.34865 Eigenvalues --- 0.35053 0.35293 0.35374 0.35399 0.35586 Eigenvalues --- 0.35595 0.35649 0.35658 0.37849 0.40642 Eigenvalues --- 0.42010 0.42235 0.44016 0.45280 0.45633 Eigenvalues --- 0.45819 0.46555 0.46714 0.47260 0.47948 Eigenvalues --- 0.49202 0.50530 0.966491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.05621051D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.67414 -1.67414 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00104268 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64911 0.00002 0.00008 -0.00000 0.00008 2.64919 R2 2.62311 -0.00001 -0.00007 0.00002 -0.00005 2.62306 R3 2.04316 -0.00001 0.00000 -0.00003 -0.00003 2.04313 R4 2.81164 0.00006 0.00003 0.00010 0.00013 2.81177 R5 2.65190 0.00001 0.00007 -0.00005 0.00002 2.65193 R6 2.65158 0.00001 0.00006 0.00000 0.00006 2.65164 R7 2.65766 0.00001 0.00008 -0.00004 0.00005 2.65771 R8 2.62019 -0.00001 -0.00005 0.00001 -0.00004 2.62016 R9 2.04243 -0.00001 0.00000 -0.00003 -0.00003 2.04241 R10 2.63975 -0.00001 -0.00001 -0.00001 -0.00002 2.63973 R11 2.04583 -0.00000 -0.00001 0.00001 -0.00000 2.04582 R12 2.64213 -0.00001 -0.00002 -0.00000 -0.00002 2.64211 R13 2.82363 0.00000 0.00007 -0.00002 0.00005 2.82367 R14 2.61266 -0.00001 -0.00003 0.00000 -0.00002 2.61264 R15 2.04562 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R16 2.04252 -0.00001 -0.00004 0.00002 -0.00002 2.04250 R17 2.29972 0.00001 -0.00002 0.00002 -0.00000 2.29972 R18 2.86570 0.00000 0.00003 -0.00002 0.00001 2.86570 R19 2.06576 -0.00000 -0.00004 0.00000 -0.00003 2.06573 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.06565 0.00000 0.00004 -0.00000 0.00004 2.06569 R22 2.63481 -0.00000 0.00001 -0.00000 0.00001 2.63482 R23 2.04980 -0.00000 0.00001 -0.00001 -0.00000 2.04980 R24 2.63775 -0.00001 -0.00004 -0.00001 -0.00005 2.63770 R25 2.84638 0.00001 -0.00004 0.00005 0.00001 2.84640 R26 2.62028 -0.00001 -0.00002 0.00002 -0.00000 2.62027 R27 2.05017 -0.00000 0.00000 -0.00001 -0.00001 2.05016 R28 2.04291 -0.00001 -0.00004 0.00002 -0.00002 2.04289 R29 2.06188 0.00000 0.00001 0.00000 0.00001 2.06189 R30 2.06853 0.00000 0.00002 -0.00000 0.00002 2.06854 R31 2.06392 -0.00000 -0.00001 -0.00000 -0.00002 2.06390 A1 2.12472 -0.00000 0.00002 -0.00002 0.00000 2.12472 A2 2.10265 -0.00001 -0.00007 -0.00000 -0.00007 2.10258 A3 2.05581 0.00001 0.00004 0.00003 0.00007 2.05588 A4 2.12646 0.00001 -0.00014 0.00016 0.00003 2.12648 A5 2.03183 -0.00000 -0.00006 0.00004 -0.00002 2.03181 A6 2.12490 -0.00000 0.00020 -0.00020 -0.00000 2.12489 A7 2.12361 0.00001 -0.00014 0.00017 0.00003 2.12364 A8 2.12366 -0.00000 0.00021 -0.00021 0.00000 2.12366 A9 2.03591 -0.00000 -0.00007 0.00004 -0.00003 2.03588 A10 2.12434 -0.00000 0.00005 -0.00004 0.00001 2.12435 A11 2.10112 -0.00001 -0.00007 0.00001 -0.00007 2.10105 A12 2.05773 0.00001 0.00002 0.00003 0.00006 2.05779 A13 2.11167 -0.00000 -0.00000 -0.00001 -0.00001 2.11166 A14 2.06995 0.00001 -0.00008 0.00010 0.00002 2.06997 A15 2.10157 -0.00001 0.00008 -0.00009 -0.00001 2.10156 A16 2.05708 0.00001 -0.00001 0.00004 0.00003 2.05711 A17 2.14855 -0.00001 0.00006 -0.00007 -0.00000 2.14855 A18 2.07756 -0.00000 -0.00006 0.00003 -0.00003 2.07753 A19 2.11221 -0.00000 0.00002 -0.00003 -0.00001 2.11221 A20 2.06640 -0.00001 0.00008 -0.00009 -0.00001 2.06639 A21 2.10458 0.00001 -0.00011 0.00012 0.00001 2.10459 A22 2.12517 -0.00000 0.00001 -0.00000 0.00001 2.12517 A23 2.09960 -0.00001 0.00002 -0.00009 -0.00007 2.09954 A24 2.05841 0.00001 -0.00003 0.00009 0.00006 2.05848 A25 2.10677 0.00000 -0.00005 0.00005 0.00001 2.10678 A26 2.07573 0.00000 -0.00001 -0.00000 -0.00001 2.07572 A27 2.10068 -0.00001 0.00005 -0.00005 0.00000 2.10068 A28 1.93605 0.00001 0.00025 -0.00000 0.00024 1.93629 A29 1.89736 -0.00001 0.00009 -0.00007 0.00002 1.89737 A30 1.93679 -0.00001 -0.00029 0.00004 -0.00025 1.93654 A31 1.90911 0.00000 0.00009 0.00003 0.00012 1.90923 A32 1.87478 -0.00000 -0.00001 0.00000 -0.00000 1.87478 A33 1.90952 -0.00000 -0.00013 0.00000 -0.00013 1.90939 A34 2.11981 -0.00000 -0.00000 -0.00001 -0.00001 2.11979 A35 2.07768 0.00001 -0.00005 0.00008 0.00003 2.07771 A36 2.08570 -0.00001 0.00006 -0.00007 -0.00002 2.08568 A37 2.04555 0.00001 0.00002 0.00002 0.00004 2.04559 A38 2.12174 -0.00001 -0.00006 -0.00001 -0.00007 2.12167 A39 2.11578 -0.00000 0.00003 -0.00001 0.00003 2.11580 A40 2.11981 -0.00000 -0.00000 -0.00001 -0.00001 2.11980 A41 2.08607 -0.00001 0.00006 -0.00007 -0.00001 2.08606 A42 2.07730 0.00001 -0.00006 0.00008 0.00003 2.07733 A43 2.12464 -0.00000 0.00001 -0.00001 0.00000 2.12465 A44 2.10200 -0.00001 0.00002 -0.00009 -0.00007 2.10193 A45 2.05654 0.00001 -0.00003 0.00010 0.00006 2.05660 A46 1.94455 0.00000 0.00003 -0.00001 0.00002 1.94457 A47 1.93747 0.00000 0.00001 -0.00001 0.00000 1.93747 A48 1.94401 0.00000 0.00002 0.00000 0.00002 1.94404 A49 1.87645 -0.00000 -0.00005 -0.00000 -0.00006 1.87639 A50 1.88694 -0.00000 0.00000 0.00000 0.00001 1.88695 A51 1.87124 0.00000 -0.00001 0.00002 0.00000 1.87125 D1 -3.14017 -0.00000 -0.00064 0.00028 -0.00036 -3.14053 D2 -0.00205 0.00000 0.00038 -0.00024 0.00015 -0.00190 D3 -0.00159 -0.00000 -0.00150 0.00075 -0.00075 -0.00235 D4 3.13652 0.00000 -0.00048 0.00023 -0.00025 3.13628 D5 -0.00125 -0.00000 -0.00028 0.00017 -0.00011 -0.00136 D6 3.13835 -0.00000 -0.00014 0.00005 -0.00010 3.13825 D7 -3.13990 -0.00000 0.00055 -0.00028 0.00027 -3.13962 D8 -0.00030 -0.00000 0.00069 -0.00041 0.00029 -0.00002 D9 -0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 D10 -3.14044 0.00002 -0.00093 0.00050 -0.00043 -3.14087 D11 -3.13793 0.00002 -0.00108 0.00054 -0.00054 -3.13847 D12 0.00481 0.00001 -0.00201 0.00104 -0.00097 0.00385 D13 0.00188 -0.00000 -0.00032 0.00018 -0.00014 0.00173 D14 -3.13618 -0.00000 -0.00073 0.00049 -0.00024 -3.13642 D15 3.13999 0.00001 0.00070 -0.00033 0.00037 3.14036 D16 0.00194 0.00001 0.00029 -0.00002 0.00027 0.00221 D17 -3.14075 -0.00000 -0.00058 0.00028 -0.00030 -3.14105 D18 0.00099 -0.00000 -0.00131 0.00067 -0.00063 0.00035 D19 -0.00025 0.00000 0.00031 -0.00019 0.00011 -0.00014 D20 3.14148 0.00000 -0.00042 0.00020 -0.00022 3.14126 D21 3.14079 0.00000 0.00045 -0.00024 0.00021 3.14100 D22 -0.00048 0.00001 0.00012 -0.00001 0.00011 -0.00037 D23 0.00030 -0.00000 -0.00043 0.00023 -0.00020 0.00010 D24 -3.14098 -0.00000 -0.00077 0.00047 -0.00030 -3.14128 D25 0.00004 -0.00000 -0.00007 0.00008 0.00001 0.00005 D26 -3.14138 -0.00000 -0.00007 0.00002 -0.00005 -3.14143 D27 3.14150 -0.00000 0.00064 -0.00030 0.00034 -3.14135 D28 0.00008 -0.00000 0.00063 -0.00036 0.00027 0.00035 D29 0.00013 -0.00000 -0.00005 0.00000 -0.00005 0.00008 D30 -3.14133 -0.00000 -0.00027 0.00003 -0.00024 -3.14156 D31 3.14155 0.00000 -0.00005 0.00007 0.00002 3.14156 D32 0.00009 -0.00000 -0.00027 0.00010 -0.00017 -0.00008 D33 -0.00008 0.00000 -0.00007 0.00003 -0.00004 -0.00013 D34 3.14135 0.00000 0.00013 -0.00006 0.00007 3.14142 D35 3.14138 0.00000 0.00013 0.00000 0.00014 3.14152 D36 -0.00037 0.00000 0.00034 -0.00009 0.00025 -0.00013 D37 3.14003 0.00000 0.00122 0.00000 0.00123 3.14125 D38 -0.00150 0.00001 0.00120 0.00002 0.00121 -0.00029 D39 -0.00143 0.00000 0.00100 0.00003 0.00104 -0.00039 D40 3.14023 0.00000 0.00098 0.00005 0.00102 3.14125 D41 -0.00014 0.00000 0.00033 -0.00015 0.00017 0.00004 D42 3.14115 -0.00000 0.00066 -0.00039 0.00027 3.14142 D43 -3.14157 -0.00000 0.00012 -0.00006 0.00006 -3.14150 D44 -0.00028 -0.00000 0.00045 -0.00029 0.00016 -0.00012 D45 1.04474 -0.00001 -0.00217 -0.00008 -0.00225 1.04249 D46 -3.13865 -0.00000 -0.00185 -0.00008 -0.00194 -3.14058 D47 -1.03787 -0.00001 -0.00214 -0.00010 -0.00224 -1.04011 D48 -2.09679 -0.00000 -0.00220 -0.00006 -0.00226 -2.09905 D49 0.00301 0.00000 -0.00188 -0.00007 -0.00195 0.00106 D50 2.10379 -0.00000 -0.00216 -0.00009 -0.00225 2.10153 D51 0.00464 -0.00000 0.00010 -0.00004 0.00005 0.00469 D52 -3.12084 0.00000 0.00011 0.00002 0.00013 -3.12071 D53 -3.13495 0.00000 -0.00004 0.00009 0.00004 -3.13491 D54 0.02276 0.00000 -0.00003 0.00015 0.00011 0.02287 D55 -0.00481 0.00000 -0.00003 -0.00001 -0.00005 -0.00486 D56 3.13455 0.00000 0.00007 -0.00001 0.00005 3.13460 D57 3.12072 -0.00000 -0.00005 -0.00007 -0.00012 3.12060 D58 -0.02310 0.00000 0.00005 -0.00007 -0.00002 -0.02312 D59 -0.34084 -0.00001 -0.00240 -0.00058 -0.00298 -0.34382 D60 1.74994 -0.00001 -0.00245 -0.00059 -0.00304 1.74690 D61 -2.44940 -0.00001 -0.00244 -0.00057 -0.00302 -2.45242 D62 2.81752 -0.00001 -0.00239 -0.00051 -0.00291 2.81461 D63 -1.37489 -0.00001 -0.00244 -0.00053 -0.00297 -1.37786 D64 0.70896 -0.00001 -0.00243 -0.00051 -0.00294 0.70601 D65 0.00161 0.00000 0.00016 -0.00006 0.00010 0.00170 D66 3.13975 -0.00000 0.00056 -0.00036 0.00019 3.13994 D67 -3.13777 -0.00000 0.00006 -0.00006 -0.00001 -3.13777 D68 0.00038 -0.00000 0.00046 -0.00037 0.00009 0.00047 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005088 0.001800 NO RMS Displacement 0.001043 0.001200 YES Predicted change in Energy=-1.028376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017456 0.000924 -0.003849 2 6 0 -0.004316 0.001847 1.397982 3 6 0 1.267038 0.002422 2.171018 4 6 0 2.517031 0.002067 1.533483 5 6 0 3.702252 0.001961 2.253005 6 6 0 3.695623 0.002140 3.649875 7 6 0 2.456491 0.002329 4.297452 8 6 0 1.276260 0.002488 3.577385 9 1 0 0.346606 0.002463 4.128719 10 1 0 2.441309 0.002300 5.379837 11 6 0 4.943437 0.002072 4.471862 12 8 0 4.886856 0.002590 5.687504 13 6 0 6.286163 0.001414 3.767055 14 1 0 6.393178 0.882888 3.129481 15 1 0 7.074005 0.000418 4.517128 16 1 0 6.391926 -0.879266 3.128216 17 1 0 4.638504 0.001838 1.709442 18 1 0 2.580346 0.001690 0.454545 19 6 0 -1.204749 0.001645 -0.722912 20 6 0 -2.443240 0.001712 -0.082466 21 6 0 -2.439825 0.006846 1.313329 22 6 0 -1.255239 0.005931 2.034012 23 1 0 -1.320868 0.011684 3.113055 24 1 0 -3.382540 0.013677 1.850213 25 6 0 -3.732970 -0.024300 -0.860096 26 1 0 -3.583360 0.300950 -1.890797 27 1 0 -4.152120 -1.035017 -0.891251 28 1 0 -4.485333 0.623755 -0.405336 29 1 0 -1.163933 0.004052 -1.806846 30 1 0 0.909231 0.002794 -0.560798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401893 0.000000 3 C 2.525861 1.487926 0.000000 4 C 2.964290 2.524985 1.403186 0.000000 5 C 4.350819 3.803907 2.436594 1.386529 0.000000 6 C 5.209285 4.331346 2.843420 2.422435 1.396886 7 C 4.962016 3.802958 2.436497 2.764632 2.394094 8 C 3.807747 2.527780 1.406397 2.391034 2.763950 9 H 4.148573 2.753193 2.163282 3.383192 3.844303 10 H 5.918581 4.672927 3.416933 3.847098 3.371506 11 C 6.681501 5.824860 4.337026 3.810711 2.542414 12 O 7.512907 6.505656 5.046658 4.782464 3.633053 13 C 7.345430 6.721803 5.266778 4.381233 2.994819 14 H 7.189704 6.685974 5.288778 4.283406 2.964004 15 H 8.409997 7.735095 6.262995 5.446848 4.061400 16 H 7.187819 6.684458 5.287540 4.281908 2.962583 17 H 4.961183 4.653255 3.402916 2.128758 1.082603 18 H 2.637935 2.751464 2.161263 1.080795 2.119701 19 C 1.388062 2.437054 3.805859 4.352352 5.738880 20 C 2.427058 2.853082 4.341009 5.216855 6.574306 21 C 2.757329 2.436985 3.804798 4.961745 6.213544 22 C 2.384326 1.403339 2.525998 3.805334 4.962328 23 H 3.378474 2.162147 2.754048 4.150254 5.096226 24 H 3.842069 3.408379 4.660646 5.908078 7.096243 25 C 3.812982 4.359181 5.847088 6.692714 8.060683 26 H 4.045523 4.869814 6.333547 7.002128 8.386932 27 H 4.353860 4.849738 6.310392 7.171642 8.523663 28 H 4.528911 4.870138 6.333517 7.292367 8.630757 29 H 2.136637 3.408173 4.661870 4.970644 6.337362 30 H 1.081178 2.161339 2.755149 2.640272 3.964651 6 7 8 9 10 6 C 0.000000 7 C 1.398143 0.000000 8 C 2.420448 1.382549 0.000000 9 H 3.383076 2.116621 1.080845 0.000000 10 H 2.136837 1.082491 2.146200 2.439893 0.000000 11 C 1.494224 2.493055 3.774689 4.609621 2.661778 12 O 2.360290 2.799807 4.181986 4.800383 2.464824 13 C 2.593189 3.866227 5.013492 5.950558 4.169408 14 H 2.885018 4.199648 5.211388 6.191498 4.632148 15 H 3.487922 4.622737 5.873412 6.738602 4.712339 16 H 2.884277 4.199044 5.210497 6.190666 4.631881 17 H 2.157384 3.385112 3.846284 4.926794 4.277788 18 H 3.384372 3.844903 3.384194 4.299902 4.927254 19 C 6.567717 6.213593 4.964671 5.093626 7.108958 20 C 7.184428 6.571989 5.218160 5.051468 7.327726 21 C 6.565302 5.734014 4.351466 3.961141 6.353108 22 C 5.207884 4.347426 2.964878 2.636990 4.985883 23 H 5.045141 3.958703 2.638326 1.952468 4.392308 24 H 7.303376 6.331144 4.968668 4.370154 6.809963 25 C 8.690484 8.056701 6.692110 6.444527 8.778336 26 H 9.152700 8.652364 7.321612 7.195019 9.447113 27 H 9.126038 8.465959 7.107210 6.820191 9.158377 28 H 9.152004 8.407812 7.031643 6.655171 9.046149 29 H 7.306921 7.097178 5.911387 6.124759 8.040285 30 H 5.049133 5.098687 4.154427 4.723147 6.135014 11 12 13 14 15 11 C 0.000000 12 O 1.216958 0.000000 13 C 1.516465 2.376170 0.000000 14 H 2.163232 3.096355 1.093137 0.000000 15 H 2.131049 2.480606 1.087798 1.779844 0.000000 16 H 2.163391 3.097234 1.093114 1.762154 1.779930 17 H 2.779200 3.985807 2.636011 2.423146 3.716823 18 H 4.660798 5.718728 4.970493 4.740198 6.057851 19 C 8.048967 8.843138 8.733474 8.564228 9.797744 20 C 8.677840 9.328605 9.540508 9.443270 10.570441 21 C 8.030499 8.533093 9.064418 9.060232 10.038791 22 C 6.660834 7.146562 7.737972 7.776078 8.691502 23 H 6.409990 6.720395 7.635100 7.763103 8.511489 24 H 8.728979 9.116350 9.856888 9.897308 10.791290 25 C 10.183836 10.824656 11.036041 10.921473 12.070868 26 H 10.643262 11.369442 11.380180 11.183610 12.439102 27 H 10.609792 11.227632 11.477446 11.447617 12.503942 28 H 10.633685 11.195824 11.568115 11.441332 12.579249 29 H 8.759119 9.632099 9.304425 9.069157 10.385388 30 H 6.449999 7.406941 6.902298 6.668313 7.986850 16 17 18 19 20 16 H 0.000000 17 H 2.421519 0.000000 18 H 4.738432 2.410556 0.000000 19 C 8.562515 6.329293 3.964007 0.000000 20 C 9.441650 7.304932 5.052208 1.394285 0.000000 21 C 9.059737 7.089406 5.093099 2.381537 1.395809 22 C 7.775602 5.902675 4.148066 2.757390 2.427106 23 H 7.764098 6.122446 4.720937 3.837737 3.386912 24 H 9.898021 8.022288 6.124055 3.371037 2.148878 25 C 10.915636 8.756985 6.448792 2.532072 1.506249 26 H 11.228968 8.980548 6.601625 2.666707 2.158582 27 H 11.285268 9.225711 6.943488 3.128898 2.156203 28 H 11.535156 9.386345 7.144942 3.354118 2.159011 29 H 9.067861 6.784730 4.374188 1.084706 2.147119 30 H 6.666843 4.365944 1.955390 2.120187 3.386423 21 22 23 24 25 21 C 0.000000 22 C 1.386589 0.000000 23 H 2.119222 1.081052 0.000000 24 H 1.084897 2.135240 2.417698 0.000000 25 C 2.529223 3.809977 4.648167 2.733134 0.000000 26 H 3.414761 4.572889 5.499189 3.757395 1.091107 27 H 2.979531 4.246487 5.014582 3.034409 1.094627 28 H 2.741987 4.094586 4.771535 2.583767 1.092169 29 H 3.370965 3.841944 4.922409 4.277429 2.738081 30 H 3.837778 3.379050 4.297745 4.922640 4.651918 26 27 28 29 30 26 H 0.000000 27 H 1.762778 0.000000 28 H 1.767584 1.760304 0.000000 29 H 2.439021 3.293515 3.657863 0.000000 30 H 4.694802 5.177212 5.432410 2.418811 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2435067 0.2019103 0.1856658 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3060711379 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000003 0.000095 0.000008 Rot= 1.000000 -0.000016 -0.000000 0.000018 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) = -655.456374098 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0043 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 0.000004549 0.000011206 0.000010774 2 6 -0.000033471 -0.000013405 -0.000015176 3 6 0.000032512 0.000010779 0.000015955 4 6 -0.000016364 -0.000008288 -0.000000820 5 6 0.000000482 0.000005698 -0.000007254 6 6 0.000001646 -0.000001612 0.000007825 7 6 -0.000017400 0.000001645 0.000002159 8 6 -0.000002273 -0.000001275 -0.000009865 9 1 -0.000000736 -0.000008438 -0.000000489 10 1 0.000009817 0.000001925 0.000000732 11 6 -0.000004563 -0.000000318 -0.000019862 12 8 0.000003284 -0.000002448 0.000011710 13 6 0.000001061 0.000009433 -0.000001256 14 1 -0.000000873 -0.000003726 -0.000001540 15 1 -0.000003181 -0.000002034 0.000003528 16 1 0.000001890 -0.000001737 0.000001959 17 1 0.000004005 -0.000005383 0.000006972 18 1 -0.000001368 0.000013185 -0.000001964 19 6 0.000011176 -0.000018005 -0.000004932 20 6 0.000001925 0.000005913 0.000009882 21 6 -0.000002648 0.000010673 0.000003345 22 6 0.000019903 -0.000000229 0.000000757 23 1 0.000000161 0.000009162 -0.000000271 24 1 -0.000001591 -0.000002374 -0.000006660 25 6 -0.000013785 0.000000165 -0.000002295 26 1 -0.000000058 0.000006297 0.000000152 27 1 0.000007378 -0.000002029 -0.000007616 28 1 0.000001277 -0.000006567 0.000003050 29 1 -0.000005366 0.000006255 0.000000802 30 1 0.000002611 -0.000014467 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033471 RMS 0.000008975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015623 RMS 0.000005128 Search for a local minimum. Step number 8 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.53D-07 DEPred=-1.03D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 9.51D-03 DXMaxT set to 3.41D-01 ITU= 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00088 0.00590 0.00846 0.01509 0.01623 Eigenvalues --- 0.01757 0.01771 0.02069 0.02081 0.02114 Eigenvalues --- 0.02130 0.02147 0.02153 0.02175 0.02182 Eigenvalues --- 0.02186 0.02197 0.02204 0.02209 0.02221 Eigenvalues --- 0.02516 0.03605 0.07078 0.07172 0.07184 Eigenvalues --- 0.07281 0.14617 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16014 0.16025 0.16223 0.16296 0.16563 Eigenvalues --- 0.22002 0.22009 0.22947 0.23167 0.24027 Eigenvalues --- 0.24832 0.24956 0.25000 0.25017 0.25180 Eigenvalues --- 0.25660 0.30802 0.31622 0.33176 0.34248 Eigenvalues --- 0.34382 0.34423 0.34518 0.34647 0.34895 Eigenvalues --- 0.35054 0.35202 0.35370 0.35395 0.35586 Eigenvalues --- 0.35594 0.35651 0.35663 0.37723 0.40790 Eigenvalues --- 0.42005 0.42234 0.44148 0.45327 0.45655 Eigenvalues --- 0.45844 0.46569 0.46701 0.47937 0.49268 Eigenvalues --- 0.51190 0.54770 0.965601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.24986968D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.43731 -1.43731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00146480 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64919 -0.00001 0.00011 -0.00004 0.00008 2.64927 R2 2.62306 -0.00000 -0.00008 0.00001 -0.00007 2.62299 R3 2.04313 0.00000 -0.00004 0.00001 -0.00002 2.04310 R4 2.81177 0.00001 0.00019 -0.00002 0.00017 2.81194 R5 2.65193 -0.00001 0.00003 -0.00003 0.00000 2.65193 R6 2.65164 -0.00001 0.00008 -0.00004 0.00004 2.65168 R7 2.65771 -0.00001 0.00006 -0.00003 0.00004 2.65774 R8 2.62016 0.00000 -0.00005 0.00001 -0.00004 2.62012 R9 2.04241 0.00000 -0.00004 0.00001 -0.00002 2.04238 R10 2.63973 0.00000 -0.00003 0.00002 -0.00001 2.63972 R11 2.04582 0.00000 -0.00000 -0.00000 -0.00001 2.04582 R12 2.64211 0.00000 -0.00003 0.00002 -0.00002 2.64209 R13 2.82367 -0.00001 0.00007 -0.00003 0.00003 2.82371 R14 2.61264 -0.00000 -0.00004 0.00000 -0.00003 2.61261 R15 2.04561 0.00000 -0.00001 0.00001 0.00000 2.04561 R16 2.04250 0.00000 -0.00003 0.00001 -0.00002 2.04248 R17 2.29972 0.00001 -0.00001 0.00001 0.00000 2.29972 R18 2.86570 -0.00000 0.00001 0.00001 0.00002 2.86572 R19 2.06573 -0.00000 -0.00005 0.00000 -0.00005 2.06568 R20 2.05564 -0.00000 -0.00001 0.00000 -0.00000 2.05564 R21 2.06569 0.00000 0.00006 -0.00001 0.00005 2.06574 R22 2.63482 0.00000 0.00001 0.00001 0.00002 2.63484 R23 2.04980 -0.00000 -0.00000 0.00000 0.00000 2.04980 R24 2.63770 -0.00000 -0.00007 0.00001 -0.00006 2.63764 R25 2.84640 0.00001 0.00002 0.00000 0.00002 2.84642 R26 2.62027 0.00001 -0.00001 0.00001 0.00000 2.62028 R27 2.05016 -0.00000 -0.00001 0.00000 -0.00001 2.05015 R28 2.04289 -0.00000 -0.00003 0.00001 -0.00002 2.04287 R29 2.06189 0.00000 0.00001 0.00000 0.00002 2.06191 R30 2.06854 -0.00000 0.00002 -0.00000 0.00002 2.06856 R31 2.06390 -0.00000 -0.00003 -0.00001 -0.00003 2.06387 A1 2.12472 -0.00000 0.00000 -0.00001 -0.00001 2.12471 A2 2.10258 -0.00000 -0.00010 0.00002 -0.00008 2.10250 A3 2.05588 0.00000 0.00010 -0.00001 0.00009 2.05597 A4 2.12648 -0.00001 0.00004 -0.00005 -0.00002 2.12646 A5 2.03181 0.00001 -0.00003 0.00004 0.00001 2.03182 A6 2.12489 -0.00000 -0.00001 0.00001 0.00000 2.12490 A7 2.12364 -0.00001 0.00004 -0.00005 -0.00001 2.12363 A8 2.12366 -0.00000 0.00000 -0.00000 0.00000 2.12367 A9 2.03588 0.00001 -0.00004 0.00005 0.00000 2.03588 A10 2.12435 -0.00000 0.00002 -0.00002 -0.00001 2.12434 A11 2.10105 0.00000 -0.00009 0.00002 -0.00008 2.10098 A12 2.05779 0.00000 0.00008 0.00000 0.00008 2.05787 A13 2.11166 -0.00000 -0.00001 -0.00001 -0.00002 2.11163 A14 2.06997 0.00001 0.00003 0.00002 0.00005 2.07003 A15 2.10156 -0.00001 -0.00001 -0.00002 -0.00003 2.10152 A16 2.05711 0.00000 0.00005 0.00001 0.00005 2.05716 A17 2.14855 -0.00001 -0.00001 -0.00001 -0.00001 2.14853 A18 2.07753 0.00000 -0.00004 -0.00000 -0.00004 2.07749 A19 2.11221 -0.00000 -0.00001 -0.00001 -0.00002 2.11219 A20 2.06639 -0.00001 -0.00001 -0.00003 -0.00004 2.06635 A21 2.10459 0.00001 0.00002 0.00004 0.00006 2.10465 A22 2.12517 -0.00000 0.00001 -0.00002 -0.00001 2.12516 A23 2.09954 0.00000 -0.00010 0.00003 -0.00007 2.09946 A24 2.05848 0.00000 0.00009 -0.00001 0.00008 2.05856 A25 2.10678 0.00000 0.00001 -0.00003 -0.00002 2.10676 A26 2.07572 0.00001 -0.00002 0.00005 0.00003 2.07576 A27 2.10068 -0.00001 0.00001 -0.00002 -0.00001 2.10067 A28 1.93629 0.00000 0.00035 -0.00003 0.00032 1.93661 A29 1.89737 -0.00001 0.00002 -0.00003 -0.00001 1.89737 A30 1.93654 0.00000 -0.00036 0.00006 -0.00030 1.93623 A31 1.90923 0.00000 0.00018 -0.00001 0.00016 1.90939 A32 1.87478 -0.00000 -0.00000 -0.00000 -0.00000 1.87478 A33 1.90939 0.00000 -0.00018 0.00001 -0.00018 1.90922 A34 2.11979 -0.00000 -0.00002 -0.00001 -0.00003 2.11976 A35 2.07771 0.00001 0.00004 0.00002 0.00006 2.07777 A36 2.08568 -0.00000 -0.00002 -0.00001 -0.00003 2.08565 A37 2.04559 0.00000 0.00006 0.00001 0.00007 2.04566 A38 2.12167 -0.00000 -0.00010 -0.00001 -0.00010 2.12157 A39 2.11580 0.00000 0.00004 -0.00000 0.00004 2.11584 A40 2.11980 -0.00000 -0.00002 -0.00001 -0.00003 2.11977 A41 2.08606 -0.00001 -0.00002 -0.00001 -0.00003 2.08603 A42 2.07733 0.00001 0.00004 0.00002 0.00006 2.07738 A43 2.12465 -0.00000 0.00001 -0.00002 -0.00001 2.12463 A44 2.10193 0.00000 -0.00010 0.00003 -0.00006 2.10187 A45 2.05660 0.00000 0.00009 -0.00001 0.00008 2.05668 A46 1.94457 -0.00000 0.00003 -0.00001 0.00002 1.94459 A47 1.93747 -0.00000 0.00000 -0.00003 -0.00002 1.93745 A48 1.94404 -0.00000 0.00003 -0.00001 0.00003 1.94406 A49 1.87639 0.00000 -0.00008 0.00001 -0.00008 1.87631 A50 1.88695 0.00000 0.00001 0.00001 0.00002 1.88697 A51 1.87125 0.00000 0.00001 0.00003 0.00004 1.87128 D1 -3.14053 0.00000 -0.00052 0.00036 -0.00016 -3.14068 D2 -0.00190 -0.00000 0.00021 -0.00016 0.00005 -0.00185 D3 -0.00235 0.00001 -0.00108 0.00070 -0.00039 -0.00274 D4 3.13628 0.00001 -0.00035 0.00017 -0.00018 3.13609 D5 -0.00136 0.00000 -0.00016 0.00003 -0.00012 -0.00148 D6 3.13825 -0.00000 -0.00014 0.00003 -0.00011 3.13814 D7 -3.13962 -0.00001 0.00039 -0.00029 0.00010 -3.13952 D8 -0.00002 -0.00001 0.00041 -0.00029 0.00012 0.00010 D9 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 D10 -3.14087 0.00001 -0.00062 0.00044 -0.00018 -3.14106 D11 -3.13847 0.00001 -0.00077 0.00055 -0.00022 -3.13868 D12 0.00385 0.00002 -0.00139 0.00099 -0.00040 0.00344 D13 0.00173 0.00000 -0.00020 0.00022 0.00002 0.00175 D14 -3.13642 0.00000 -0.00035 0.00035 0.00001 -3.13641 D15 3.14036 -0.00000 0.00053 -0.00030 0.00023 3.14059 D16 0.00221 0.00000 0.00039 -0.00017 0.00022 0.00242 D17 -3.14105 0.00000 -0.00043 0.00026 -0.00017 -3.14122 D18 0.00035 0.00001 -0.00091 0.00060 -0.00031 0.00004 D19 -0.00014 -0.00000 0.00016 -0.00016 0.00001 -0.00013 D20 3.14126 0.00001 -0.00032 0.00018 -0.00014 3.14112 D21 3.14100 -0.00000 0.00030 -0.00022 0.00008 3.14109 D22 -0.00037 0.00000 0.00016 -0.00007 0.00009 -0.00029 D23 0.00010 0.00000 -0.00029 0.00020 -0.00009 0.00001 D24 -3.14128 0.00000 -0.00044 0.00035 -0.00009 -3.14137 D25 0.00005 -0.00000 0.00001 0.00003 0.00005 0.00010 D26 -3.14143 -0.00000 -0.00008 0.00003 -0.00005 -3.14148 D27 -3.14135 -0.00001 0.00048 -0.00030 0.00019 -3.14117 D28 0.00035 -0.00001 0.00039 -0.00030 0.00009 0.00044 D29 0.00008 -0.00000 -0.00007 0.00005 -0.00002 0.00006 D30 -3.14156 0.00000 -0.00034 0.00008 -0.00026 3.14137 D31 3.14156 0.00000 0.00002 0.00006 0.00008 -3.14154 D32 -0.00008 0.00000 -0.00025 0.00009 -0.00016 -0.00024 D33 -0.00013 0.00000 -0.00006 -0.00000 -0.00006 -0.00019 D34 3.14142 0.00000 0.00010 -0.00009 0.00001 3.14142 D35 3.14152 0.00000 0.00020 -0.00004 0.00016 -3.14150 D36 -0.00013 -0.00000 0.00035 -0.00012 0.00023 0.00011 D37 3.14125 0.00000 0.00176 -0.00022 0.00154 -3.14039 D38 -0.00029 0.00000 0.00174 -0.00026 0.00149 0.00120 D39 -0.00039 0.00000 0.00149 -0.00019 0.00130 0.00091 D40 3.14125 0.00000 0.00147 -0.00023 0.00124 -3.14069 D41 0.00004 -0.00000 0.00025 -0.00013 0.00012 0.00016 D42 3.14142 -0.00000 0.00039 -0.00027 0.00012 3.14154 D43 -3.14150 -0.00000 0.00009 -0.00004 0.00005 -3.14145 D44 -0.00012 -0.00000 0.00023 -0.00018 0.00005 -0.00008 D45 1.04249 -0.00000 -0.00323 0.00033 -0.00290 1.03959 D46 -3.14058 0.00000 -0.00279 0.00029 -0.00250 3.14010 D47 -1.04011 -0.00000 -0.00322 0.00031 -0.00291 -1.04302 D48 -2.09905 -0.00000 -0.00325 0.00030 -0.00295 -2.10201 D49 0.00106 0.00000 -0.00280 0.00025 -0.00256 -0.00150 D50 2.10153 -0.00000 -0.00324 0.00028 -0.00296 2.09857 D51 0.00469 -0.00000 0.00008 0.00004 0.00012 0.00481 D52 -3.12071 0.00000 0.00018 0.00004 0.00022 -3.12049 D53 -3.13491 0.00000 0.00006 0.00004 0.00011 -3.13480 D54 0.02287 0.00000 0.00017 0.00005 0.00021 0.02309 D55 -0.00486 0.00000 -0.00007 0.00002 -0.00005 -0.00491 D56 3.13460 0.00000 0.00008 -0.00010 -0.00002 3.13458 D57 3.12060 -0.00000 -0.00017 0.00002 -0.00016 3.12045 D58 -0.02312 -0.00000 -0.00003 -0.00010 -0.00013 -0.02325 D59 -0.34382 -0.00001 -0.00428 -0.00048 -0.00476 -0.34858 D60 1.74690 -0.00001 -0.00437 -0.00050 -0.00487 1.74203 D61 -2.45242 -0.00001 -0.00434 -0.00048 -0.00482 -2.45724 D62 2.81461 -0.00001 -0.00418 -0.00048 -0.00465 2.80996 D63 -1.37786 -0.00001 -0.00426 -0.00049 -0.00476 -1.38261 D64 0.70601 -0.00001 -0.00423 -0.00048 -0.00471 0.70130 D65 0.00170 -0.00000 0.00014 -0.00016 -0.00002 0.00168 D66 3.13994 -0.00000 0.00028 -0.00028 -0.00001 3.13993 D67 -3.13777 -0.00000 -0.00001 -0.00004 -0.00005 -3.13782 D68 0.00047 -0.00000 0.00013 -0.00017 -0.00004 0.00043 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007928 0.001800 NO RMS Displacement 0.001465 0.001200 NO Predicted change in Energy=-1.125351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017526 0.000814 -0.003877 2 6 0 -0.004390 0.002041 1.397996 3 6 0 1.267049 0.002353 2.171061 4 6 0 2.517049 0.001433 1.533491 5 6 0 3.702263 0.001278 2.252986 6 6 0 3.695621 0.001917 3.649849 7 6 0 2.456526 0.002639 4.297477 8 6 0 1.276292 0.002942 3.577448 9 1 0 0.346616 0.003449 4.128722 10 1 0 2.441439 0.002975 5.379863 11 6 0 4.943455 0.001499 4.471840 12 8 0 4.886856 0.000833 5.687482 13 6 0 6.286210 0.001917 3.767065 14 1 0 6.392092 0.882382 3.127954 15 1 0 7.074024 0.003065 4.517164 16 1 0 6.393166 -0.879771 3.129771 17 1 0 4.638533 0.000660 1.709462 18 1 0 2.580260 0.000507 0.454559 19 6 0 -1.204792 0.001598 -0.722910 20 6 0 -2.443270 0.001886 -0.082411 21 6 0 -2.439894 0.007324 1.313352 22 6 0 -1.255307 0.006430 2.034040 23 1 0 -1.320853 0.012435 3.113073 24 1 0 -3.382636 0.014354 1.850176 25 6 0 -3.732958 -0.024349 -0.860124 26 1 0 -3.584181 0.305145 -1.889606 27 1 0 -4.149569 -1.035999 -0.895158 28 1 0 -4.486919 0.620087 -0.402911 29 1 0 -1.164048 0.003864 -1.806848 30 1 0 0.909198 0.002609 -0.560739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401935 0.000000 3 C 2.525963 1.488014 0.000000 4 C 2.964384 2.525077 1.403210 0.000000 5 C 4.350892 3.803983 2.436593 1.386508 0.000000 6 C 5.209335 4.331388 2.843374 2.422396 1.396878 7 C 4.962114 3.803038 2.436494 2.764649 2.394120 8 C 3.807868 2.527876 1.406418 2.391075 2.763972 9 H 4.148612 2.753193 2.163246 3.383195 3.844315 10 H 5.918713 4.673045 3.416958 3.847116 3.371505 11 C 6.681569 5.824919 4.336998 3.810687 2.542414 12 O 7.512957 6.505688 5.046605 4.782429 3.633046 13 C 7.345549 6.721914 5.266803 4.381258 2.994865 14 H 7.188096 6.684515 5.287359 4.281862 2.962616 15 H 8.410107 7.735189 6.263000 5.446864 4.061438 16 H 7.189725 6.686206 5.289078 4.283562 2.964111 17 H 4.961292 4.653359 3.402938 2.128770 1.082599 18 H 2.637926 2.751453 2.161228 1.080783 2.119724 19 C 1.388024 2.437049 3.805925 4.352407 5.738915 20 C 2.427015 2.853023 4.341037 5.216887 6.574318 21 C 2.757353 2.436980 3.804880 4.961832 6.213617 22 C 2.384373 1.403340 2.526078 3.805423 4.962406 23 H 3.378487 2.162099 2.754038 4.150264 5.096231 24 H 3.842091 3.408396 4.660759 5.908193 7.096353 25 C 3.812903 4.359131 5.847124 6.692731 8.060684 26 H 4.045939 4.869815 6.333650 7.002488 8.387233 27 H 4.352373 4.849597 6.310279 7.170663 8.522795 28 H 4.529702 4.870145 6.333646 7.293008 8.631305 29 H 2.136640 3.408202 4.661973 4.970749 6.337448 30 H 1.081164 2.161316 2.755139 2.640263 3.964627 6 7 8 9 10 6 C 0.000000 7 C 1.398135 0.000000 8 C 2.420412 1.382531 0.000000 9 H 3.383069 2.116648 1.080833 0.000000 10 H 2.136802 1.082491 2.146221 2.440007 0.000000 11 C 1.494242 2.493034 3.774655 4.609627 2.661690 12 O 2.360295 2.799754 4.181916 4.800366 2.464691 13 C 2.593239 3.866241 5.013505 5.950594 4.169338 14 H 2.884190 4.198859 5.210266 6.190464 4.631643 15 H 3.487957 4.622721 5.873394 6.738613 4.712229 16 H 2.885238 4.199919 5.211717 6.191828 4.632311 17 H 2.157356 3.385112 3.846303 4.926802 4.277742 18 H 3.384362 3.844910 3.384195 4.299843 4.927261 19 C 6.567729 6.213657 4.964762 5.093644 7.109068 20 C 7.184410 6.572018 5.218210 5.051447 7.327812 21 C 6.565347 5.734104 4.351573 3.961182 6.353262 22 C 5.207931 4.347513 2.964982 2.637018 4.986028 23 H 5.045121 3.958725 2.638351 1.952455 4.392410 24 H 7.303471 6.331290 4.968824 4.370265 6.810188 25 C 8.690474 8.056754 6.692188 6.444555 8.778460 26 H 9.152760 8.652262 7.321489 7.194613 9.446935 27 H 9.125862 8.466565 7.107994 6.821694 9.159516 28 H 9.152101 8.407516 7.031268 6.654248 9.045632 29 H 7.306978 7.097277 5.911507 6.124794 8.040420 30 H 5.049080 5.098676 4.154438 4.723087 6.135024 11 12 13 14 15 11 C 0.000000 12 O 1.216959 0.000000 13 C 1.516475 2.376172 0.000000 14 H 2.163454 3.097426 1.093112 0.000000 15 H 2.131052 2.480595 1.087796 1.779925 0.000000 16 H 2.163203 3.096178 1.093141 1.762154 1.779839 17 H 2.779156 3.985763 2.636014 2.421677 3.716828 18 H 4.660819 5.718730 4.970590 4.738650 6.057944 19 C 8.048998 8.843150 8.733555 8.562569 9.797815 20 C 8.677840 9.328580 9.540560 9.441681 10.570477 21 C 8.030561 8.533130 9.064525 9.058834 10.038877 22 C 6.660897 7.146596 7.738080 7.774745 8.691587 23 H 6.409986 6.720370 7.635131 7.761866 8.511494 24 H 8.729094 9.116446 9.857038 9.896035 10.791417 25 C 10.183843 10.824647 11.036091 10.919871 12.070909 26 H 10.643344 11.369403 11.380443 11.181911 12.439264 27 H 10.609626 11.227784 11.476893 11.445184 12.503677 28 H 10.633805 11.195715 11.568541 11.440660 12.579478 29 H 8.759196 9.632156 9.304561 9.067487 10.385517 30 H 6.449968 7.406891 6.902329 6.666528 7.986876 16 17 18 19 20 16 H 0.000000 17 H 2.423050 0.000000 18 H 4.740242 2.410658 0.000000 19 C 8.564398 6.329367 3.963970 0.000000 20 C 9.443412 7.304981 5.052148 1.394298 0.000000 21 C 9.061415 7.089505 5.093085 2.381569 1.395778 22 C 7.777218 5.902774 4.148056 2.757416 2.427064 23 H 7.765461 6.122463 4.720861 3.837754 3.386894 24 H 9.899652 8.022415 6.124057 3.371044 2.148827 25 C 10.917389 8.757013 6.448700 2.532020 1.506261 26 H 11.231456 8.981037 6.602140 2.667360 2.158610 27 H 11.285996 9.224395 6.941663 3.126978 2.156205 28 H 11.537143 9.387209 7.145919 3.355188 2.159026 29 H 9.069867 6.784865 4.374222 1.084706 2.147114 30 H 6.668760 4.365978 1.955322 2.120201 3.386420 21 22 23 24 25 21 C 0.000000 22 C 1.386592 0.000000 23 H 2.119263 1.081039 0.000000 24 H 1.084893 2.135274 2.417821 0.000000 25 C 2.529232 3.809972 4.648214 2.733121 0.000000 26 H 3.414239 4.572513 5.498648 3.756481 1.091116 27 H 2.981447 4.247777 5.016648 3.037810 1.094636 28 H 2.740684 4.093729 4.770258 2.581232 1.092153 29 H 3.370971 3.841973 4.922427 4.277391 2.737953 30 H 3.837793 3.379049 4.297688 4.922651 4.651878 26 27 28 29 30 26 H 0.000000 27 H 1.762742 0.000000 28 H 1.767593 1.760322 0.000000 29 H 2.440218 3.290263 3.659542 0.000000 30 H 4.695516 5.175101 5.433624 2.418912 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2434715 0.2019081 0.1856638 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3019258011 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000029 0.000051 0.000018 Rot= 1.000000 -0.000013 -0.000002 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) = -655.456374266 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0043 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 0.000018022 0.000029748 0.000049746 2 6 -0.000011057 -0.000040041 -0.000003060 3 6 0.000014361 0.000037628 0.000002079 4 6 -0.000058575 -0.000021441 0.000002532 5 6 0.000008476 0.000008722 0.000000914 6 6 0.000023726 -0.000015598 0.000017522 7 6 -0.000010615 0.000004321 0.000006811 8 6 -0.000016679 -0.000002849 -0.000045908 9 1 -0.000004241 -0.000008181 0.000010812 10 1 0.000004572 -0.000001383 0.000000426 11 6 -0.000007282 0.000019022 -0.000020230 12 8 0.000005153 0.000000903 0.000009413 13 6 -0.000004355 -0.000015026 -0.000002624 14 1 -0.000003125 0.000001998 0.000002235 15 1 -0.000002617 -0.000000973 0.000004808 16 1 0.000001843 0.000004100 -0.000001429 17 1 0.000004340 -0.000005559 0.000002161 18 1 0.000007530 0.000017191 -0.000009925 19 6 0.000003851 -0.000021498 -0.000007412 20 6 -0.000019410 0.000008258 -0.000005433 21 6 -0.000006888 0.000009670 0.000000678 22 6 0.000057516 -0.000000559 -0.000004410 23 1 -0.000008042 0.000007652 0.000008227 24 1 0.000000025 0.000000076 -0.000002629 25 6 -0.000013840 0.000000682 0.000000383 26 1 0.000001116 0.000005656 -0.000000329 27 1 0.000008784 -0.000001977 -0.000007528 28 1 0.000002331 -0.000006710 0.000003344 29 1 -0.000000784 0.000005888 0.000000298 30 1 0.000005864 -0.000019719 -0.000011474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058575 RMS 0.000015797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042773 RMS 0.000008762 Search for a local minimum. Step number 9 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.68D-07 DEPred=-1.13D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.39D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00049 0.00606 0.00872 0.01416 0.01554 Eigenvalues --- 0.01735 0.01768 0.01966 0.02069 0.02107 Eigenvalues --- 0.02121 0.02146 0.02153 0.02175 0.02180 Eigenvalues --- 0.02185 0.02202 0.02204 0.02207 0.02221 Eigenvalues --- 0.02430 0.03604 0.07078 0.07169 0.07181 Eigenvalues --- 0.07341 0.15388 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16011 0.16035 0.16226 0.16310 0.17082 Eigenvalues --- 0.22001 0.22007 0.22948 0.23375 0.24035 Eigenvalues --- 0.24747 0.24950 0.24999 0.25007 0.25100 Eigenvalues --- 0.26399 0.30872 0.31640 0.33265 0.34247 Eigenvalues --- 0.34386 0.34427 0.34516 0.34646 0.34908 Eigenvalues --- 0.35055 0.35313 0.35371 0.35396 0.35586 Eigenvalues --- 0.35595 0.35651 0.35672 0.38045 0.40831 Eigenvalues --- 0.42015 0.42235 0.44194 0.45393 0.45656 Eigenvalues --- 0.45883 0.46574 0.46701 0.47952 0.49419 Eigenvalues --- 0.51313 0.64623 0.964971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.47250090D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.32520 -1.32520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00193759 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64927 -0.00003 0.00010 -0.00003 0.00007 2.64934 R2 2.62299 0.00001 -0.00010 0.00002 -0.00008 2.62291 R3 2.04310 0.00001 -0.00003 0.00002 -0.00002 2.04309 R4 2.81194 -0.00004 0.00022 -0.00007 0.00015 2.81209 R5 2.65193 -0.00003 0.00000 -0.00004 -0.00003 2.65190 R6 2.65168 -0.00003 0.00006 -0.00004 0.00002 2.65170 R7 2.65774 -0.00003 0.00005 -0.00003 0.00002 2.65777 R8 2.62012 0.00002 -0.00005 0.00002 -0.00003 2.62009 R9 2.04238 0.00001 -0.00003 0.00002 -0.00002 2.04237 R10 2.63972 0.00000 -0.00002 0.00001 -0.00001 2.63971 R11 2.04582 0.00000 -0.00001 0.00000 -0.00000 2.04581 R12 2.64209 0.00001 -0.00002 0.00002 -0.00001 2.64209 R13 2.82371 -0.00001 0.00005 -0.00003 0.00002 2.82373 R14 2.61261 0.00001 -0.00004 0.00001 -0.00003 2.61257 R15 2.04561 0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04248 0.00001 -0.00003 0.00002 -0.00001 2.04247 R17 2.29972 0.00001 0.00000 0.00001 0.00001 2.29973 R18 2.86572 -0.00001 0.00003 -0.00001 0.00001 2.86574 R19 2.06568 0.00000 -0.00006 0.00001 -0.00005 2.06563 R20 2.05564 0.00000 -0.00001 0.00000 -0.00000 2.05563 R21 2.06574 -0.00000 0.00007 -0.00001 0.00006 2.06579 R22 2.63484 0.00001 0.00003 0.00001 0.00004 2.63489 R23 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R24 2.63764 0.00001 -0.00008 0.00001 -0.00007 2.63757 R25 2.84642 0.00000 0.00003 0.00000 0.00003 2.84645 R26 2.62028 0.00002 0.00001 0.00002 0.00003 2.62030 R27 2.05015 -0.00000 -0.00001 -0.00000 -0.00001 2.05014 R28 2.04287 0.00001 -0.00003 0.00002 -0.00001 2.04285 R29 2.06191 0.00000 0.00002 0.00000 0.00002 2.06194 R30 2.06856 -0.00000 0.00002 -0.00000 0.00002 2.06859 R31 2.06387 -0.00000 -0.00004 -0.00001 -0.00005 2.06382 A1 2.12471 -0.00000 -0.00002 -0.00001 -0.00002 2.12468 A2 2.10250 0.00001 -0.00011 0.00003 -0.00008 2.10242 A3 2.05597 -0.00001 0.00012 -0.00002 0.00010 2.05608 A4 2.12646 -0.00001 -0.00002 -0.00001 -0.00003 2.12643 A5 2.03182 0.00002 0.00002 0.00003 0.00004 2.03187 A6 2.12490 -0.00000 0.00000 -0.00002 -0.00001 2.12488 A7 2.12363 -0.00001 -0.00001 -0.00001 -0.00002 2.12361 A8 2.12367 -0.00001 0.00000 -0.00002 -0.00002 2.12365 A9 2.03588 0.00002 0.00001 0.00003 0.00004 2.03592 A10 2.12434 -0.00001 -0.00001 -0.00002 -0.00003 2.12431 A11 2.10098 0.00001 -0.00010 0.00003 -0.00007 2.10091 A12 2.05787 -0.00000 0.00011 -0.00002 0.00009 2.05796 A13 2.11163 -0.00000 -0.00003 0.00001 -0.00002 2.11161 A14 2.07003 0.00000 0.00007 0.00000 0.00007 2.07010 A15 2.10152 -0.00000 -0.00004 -0.00001 -0.00005 2.10148 A16 2.05716 -0.00001 0.00007 -0.00001 0.00006 2.05723 A17 2.14853 -0.00001 -0.00002 -0.00002 -0.00004 2.14850 A18 2.07749 0.00001 -0.00005 0.00003 -0.00002 2.07746 A19 2.11219 -0.00000 -0.00003 -0.00000 -0.00003 2.11216 A20 2.06635 -0.00000 -0.00006 -0.00000 -0.00006 2.06629 A21 2.10465 0.00001 0.00008 0.00001 0.00009 2.10474 A22 2.12516 -0.00000 -0.00001 -0.00001 -0.00002 2.12514 A23 2.09946 0.00001 -0.00010 0.00002 -0.00007 2.09939 A24 2.05856 -0.00001 0.00011 -0.00001 0.00010 2.05866 A25 2.10676 0.00001 -0.00003 0.00002 -0.00000 2.10676 A26 2.07576 -0.00000 0.00004 -0.00001 0.00004 2.07579 A27 2.10067 -0.00001 -0.00002 -0.00002 -0.00003 2.10063 A28 1.93661 -0.00001 0.00043 -0.00007 0.00036 1.93698 A29 1.89737 -0.00001 -0.00001 -0.00002 -0.00003 1.89734 A30 1.93623 0.00001 -0.00040 0.00007 -0.00033 1.93590 A31 1.90939 0.00000 0.00022 -0.00002 0.00019 1.90959 A32 1.87478 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A33 1.90922 0.00000 -0.00023 0.00004 -0.00020 1.90902 A34 2.11976 0.00000 -0.00004 0.00001 -0.00003 2.11973 A35 2.07777 0.00000 0.00008 -0.00001 0.00007 2.07783 A36 2.08565 -0.00000 -0.00004 0.00000 -0.00003 2.08562 A37 2.04566 -0.00001 0.00009 -0.00002 0.00007 2.04573 A38 2.12157 0.00000 -0.00014 0.00001 -0.00013 2.12144 A39 2.11584 0.00001 0.00005 0.00001 0.00006 2.11590 A40 2.11977 0.00000 -0.00003 0.00001 -0.00003 2.11975 A41 2.08603 -0.00000 -0.00004 -0.00000 -0.00004 2.08598 A42 2.07738 0.00000 0.00008 -0.00001 0.00007 2.07745 A43 2.12463 -0.00000 -0.00002 -0.00001 -0.00003 2.12461 A44 2.10187 0.00001 -0.00009 0.00003 -0.00006 2.10181 A45 2.05668 -0.00001 0.00010 -0.00002 0.00009 2.05676 A46 1.94459 -0.00000 0.00002 -0.00001 0.00001 1.94460 A47 1.93745 -0.00000 -0.00003 -0.00001 -0.00004 1.93741 A48 1.94406 -0.00000 0.00003 -0.00000 0.00003 1.94410 A49 1.87631 0.00000 -0.00011 -0.00001 -0.00011 1.87620 A50 1.88697 0.00000 0.00003 0.00001 0.00004 1.88701 A51 1.87128 0.00000 0.00005 0.00002 0.00006 1.87135 D1 -3.14068 0.00000 -0.00021 0.00024 0.00004 -3.14065 D2 -0.00185 -0.00000 0.00007 -0.00013 -0.00006 -0.00192 D3 -0.00274 0.00001 -0.00051 0.00054 0.00003 -0.00271 D4 3.13609 0.00001 -0.00024 0.00017 -0.00007 3.13602 D5 -0.00148 0.00000 -0.00016 0.00011 -0.00005 -0.00154 D6 3.13814 0.00000 -0.00015 0.00005 -0.00010 3.13804 D7 -3.13952 -0.00001 0.00014 -0.00018 -0.00005 -3.13957 D8 0.00010 -0.00001 0.00016 -0.00024 -0.00009 0.00001 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14106 0.00001 -0.00024 0.00034 0.00010 -3.14096 D11 -3.13868 0.00001 -0.00029 0.00039 0.00010 -3.13858 D12 0.00344 0.00002 -0.00053 0.00073 0.00020 0.00365 D13 0.00175 0.00000 0.00003 0.00010 0.00012 0.00188 D14 -3.13641 0.00001 0.00001 0.00023 0.00024 -3.13617 D15 3.14059 -0.00001 0.00030 -0.00028 0.00002 3.14061 D16 0.00242 -0.00000 0.00028 -0.00014 0.00014 0.00256 D17 -3.14122 0.00000 -0.00022 0.00021 -0.00001 -3.14123 D18 0.00004 0.00001 -0.00041 0.00046 0.00005 0.00009 D19 -0.00013 -0.00000 0.00001 -0.00012 -0.00011 -0.00024 D20 3.14112 0.00001 -0.00018 0.00014 -0.00005 3.14108 D21 3.14109 -0.00000 0.00011 -0.00017 -0.00006 3.14103 D22 -0.00029 0.00000 0.00012 -0.00007 0.00004 -0.00025 D23 0.00001 0.00000 -0.00012 0.00015 0.00003 0.00004 D24 -3.14137 0.00001 -0.00012 0.00025 0.00013 -3.14123 D25 0.00010 0.00000 0.00006 0.00004 0.00010 0.00020 D26 -3.14148 0.00000 -0.00007 0.00003 -0.00004 -3.14152 D27 -3.14117 -0.00001 0.00025 -0.00021 0.00004 -3.14113 D28 0.00044 -0.00001 0.00012 -0.00022 -0.00010 0.00034 D29 0.00006 -0.00000 -0.00002 0.00001 -0.00001 0.00005 D30 3.14137 0.00000 -0.00034 0.00009 -0.00025 3.14111 D31 -3.14154 0.00000 0.00011 0.00002 0.00012 -3.14142 D32 -0.00024 0.00000 -0.00021 0.00010 -0.00011 -0.00035 D33 -0.00019 0.00000 -0.00009 0.00003 -0.00006 -0.00025 D34 3.14142 -0.00000 0.00001 -0.00005 -0.00004 3.14138 D35 -3.14150 -0.00000 0.00022 -0.00004 0.00017 -3.14133 D36 0.00011 -0.00000 0.00031 -0.00013 0.00018 0.00029 D37 -3.14039 -0.00000 0.00204 -0.00041 0.00163 -3.13876 D38 0.00120 -0.00000 0.00197 -0.00046 0.00151 0.00271 D39 0.00091 0.00000 0.00172 -0.00033 0.00139 0.00230 D40 -3.14069 -0.00000 0.00165 -0.00038 0.00127 -3.13942 D41 0.00016 -0.00000 0.00016 -0.00012 0.00005 0.00020 D42 3.14154 -0.00001 0.00016 -0.00021 -0.00005 3.14149 D43 -3.14145 0.00000 0.00007 -0.00003 0.00003 -3.14142 D44 -0.00008 -0.00000 0.00006 -0.00013 -0.00006 -0.00014 D45 1.03959 0.00000 -0.00384 0.00065 -0.00319 1.03640 D46 3.14010 0.00000 -0.00331 0.00057 -0.00275 3.13735 D47 -1.04302 0.00000 -0.00386 0.00065 -0.00321 -1.04623 D48 -2.10201 0.00000 -0.00391 0.00060 -0.00332 -2.10532 D49 -0.00150 -0.00000 -0.00339 0.00052 -0.00287 -0.00437 D50 2.09857 0.00000 -0.00393 0.00059 -0.00334 2.09523 D51 0.00481 -0.00000 0.00016 -0.00005 0.00011 0.00492 D52 -3.12049 0.00000 0.00030 0.00000 0.00030 -3.12019 D53 -3.13480 0.00000 0.00014 0.00001 0.00015 -3.13465 D54 0.02309 0.00000 0.00028 0.00006 0.00034 0.02342 D55 -0.00491 0.00000 -0.00007 0.00001 -0.00005 -0.00496 D56 3.13458 -0.00000 -0.00003 -0.00004 -0.00006 3.13452 D57 3.12045 -0.00000 -0.00021 -0.00003 -0.00024 3.12021 D58 -0.02325 -0.00000 -0.00017 -0.00008 -0.00025 -0.02350 D59 -0.34858 -0.00001 -0.00631 -0.00049 -0.00680 -0.35538 D60 1.74203 -0.00001 -0.00645 -0.00051 -0.00696 1.73507 D61 -2.45724 -0.00001 -0.00639 -0.00050 -0.00689 -2.46412 D62 2.80996 -0.00000 -0.00617 -0.00044 -0.00661 2.80335 D63 -1.38261 -0.00001 -0.00631 -0.00046 -0.00677 -1.38938 D64 0.70130 -0.00001 -0.00624 -0.00045 -0.00669 0.69461 D65 0.00168 0.00000 -0.00002 -0.00004 -0.00007 0.00162 D66 3.13993 -0.00000 -0.00001 -0.00017 -0.00018 3.13975 D67 -3.13782 0.00000 -0.00006 0.00001 -0.00006 -3.13788 D68 0.00043 -0.00000 -0.00005 -0.00012 -0.00017 0.00026 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.011062 0.001800 NO RMS Displacement 0.001938 0.001200 NO Predicted change in Energy=-1.236684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017576 0.000365 -0.003884 2 6 0 -0.004461 0.002111 1.398025 3 6 0 1.267057 0.002348 2.171110 4 6 0 2.517045 0.000835 1.533491 5 6 0 3.702252 0.000627 2.252966 6 6 0 3.695590 0.001686 3.649823 7 6 0 2.456527 0.002902 4.297507 8 6 0 1.276294 0.003342 3.577509 9 1 0 0.346582 0.004187 4.128707 10 1 0 2.441555 0.003525 5.379894 11 6 0 4.943450 0.000915 4.471794 12 8 0 4.886874 -0.001072 5.687441 13 6 0 6.286222 0.002481 3.767037 14 1 0 6.390861 0.881802 3.126197 15 1 0 7.073998 0.006014 4.517167 16 1 0 6.394486 -0.880341 3.131486 17 1 0 4.638554 -0.000497 1.709502 18 1 0 2.580144 -0.000465 0.454561 19 6 0 -1.204813 0.001261 -0.722886 20 6 0 -2.443285 0.002119 -0.082324 21 6 0 -2.439942 0.008153 1.313402 22 6 0 -1.255343 0.007218 2.034096 23 1 0 -1.320791 0.013874 3.113124 24 1 0 -3.382713 0.015697 1.850156 25 6 0 -3.732922 -0.024378 -0.860145 26 1 0 -3.585304 0.310999 -1.887907 27 1 0 -4.146017 -1.037281 -0.900576 28 1 0 -4.489060 0.615029 -0.399539 29 1 0 -1.164151 0.003200 -1.806829 30 1 0 0.909194 0.001663 -0.560656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401972 0.000000 3 C 2.526041 1.488092 0.000000 4 C 2.964427 2.525143 1.403222 0.000000 5 C 4.350919 3.804031 2.436572 1.386492 0.000000 6 C 5.209336 4.331393 2.843302 2.422360 1.396874 7 C 4.962173 3.803085 2.436474 2.764679 2.394156 8 C 3.807950 2.527941 1.406429 2.391124 2.764000 9 H 4.148607 2.753155 2.163207 3.383203 3.844339 10 H 5.918818 4.673145 3.416979 3.847145 3.371505 11 C 6.681577 5.824936 4.336936 3.810651 2.542394 12 O 7.512977 6.505710 5.046551 4.782405 3.633036 13 C 7.345592 6.721972 5.266783 4.381258 2.994881 14 H 7.186265 6.682857 5.285736 4.280101 2.961017 15 H 8.410134 7.735221 6.262951 5.446849 4.061441 16 H 7.191712 6.688059 5.290746 4.285395 2.965809 17 H 4.961374 4.653451 3.402952 2.128798 1.082596 18 H 2.637863 2.751420 2.161191 1.080775 2.119762 19 C 1.387983 2.437029 3.805963 4.352409 5.738901 20 C 2.426978 2.852945 4.341037 5.216870 6.574284 21 C 2.757383 2.436958 3.804936 4.961876 6.213645 22 C 2.384424 1.403324 2.526123 3.805464 4.962429 23 H 3.378504 2.162042 2.753993 4.150228 5.096176 24 H 3.842115 3.408401 4.660853 5.908269 7.096423 25 C 3.812819 4.359066 5.847137 6.692699 8.060639 26 H 4.046569 4.869826 6.333743 7.002916 8.387589 27 H 4.350264 4.849370 6.310108 7.169294 8.521586 28 H 4.530842 4.870168 6.333758 7.293788 8.631968 29 H 2.136645 3.408221 4.662057 4.970810 6.337494 30 H 1.081156 2.161295 2.755106 2.640197 3.964549 6 7 8 9 10 6 C 0.000000 7 C 1.398132 0.000000 8 C 2.420376 1.382515 0.000000 9 H 3.383074 2.116687 1.080826 0.000000 10 H 2.136762 1.082491 2.146259 2.440160 0.000000 11 C 1.494253 2.493024 3.774624 4.609655 2.661603 12 O 2.360308 2.799736 4.181880 4.800410 2.464588 13 C 2.593283 3.866260 5.013512 5.950641 4.169265 14 H 2.883276 4.198026 5.209047 6.189390 4.631149 15 H 3.487972 4.622694 5.873358 6.738622 4.712094 16 H 2.886293 4.200862 5.213033 6.193059 4.632734 17 H 2.157321 3.385118 3.846330 4.926824 4.277687 18 H 3.384365 3.844935 3.384204 4.299787 4.927285 19 C 6.567688 6.213675 4.964805 5.093603 7.109144 20 C 7.184337 6.571992 5.218203 5.051351 7.327858 21 C 6.565337 5.734136 4.351622 3.961146 6.353377 22 C 5.207911 4.347531 2.965017 2.636962 4.986125 23 H 5.045024 3.958664 2.638298 1.952342 4.392449 24 H 7.303518 6.331384 4.968929 4.370306 6.810382 25 C 8.690413 8.056761 6.692218 6.444518 8.778556 26 H 9.152789 8.652052 7.321241 7.193991 9.446614 27 H 9.125590 8.467328 7.108981 6.823621 9.160988 28 H 9.152159 8.407028 7.030674 6.652938 9.044845 29 H 7.306992 7.097340 5.911587 6.124778 8.040529 30 H 5.048974 5.098626 4.154416 4.722993 6.135004 11 12 13 14 15 11 C 0.000000 12 O 1.216965 0.000000 13 C 1.516483 2.376161 0.000000 14 H 2.163699 3.098616 1.093083 0.000000 15 H 2.131037 2.480545 1.087795 1.780022 0.000000 16 H 2.162994 3.094982 1.093170 1.762155 1.779739 17 H 2.779069 3.985683 2.635958 2.419930 3.716775 18 H 4.660835 5.718745 4.970667 4.736835 6.058014 19 C 8.048965 8.843130 8.733557 8.560669 9.797800 20 C 8.677779 9.328528 9.540539 9.439841 10.570431 21 C 8.030565 8.533144 9.064562 9.057183 10.038882 22 C 6.660890 7.146596 7.738108 7.773161 8.691580 23 H 6.409904 6.720301 7.635076 7.760352 8.511397 24 H 8.729158 9.116530 9.857125 9.894503 10.791471 25 C 10.183793 10.824616 11.036067 10.918016 12.070871 26 H 10.643383 11.369305 11.380712 11.179935 12.439402 27 H 10.609365 11.228038 11.476033 11.442185 12.503165 28 H 10.633874 11.195493 11.569022 11.440047 12.579714 29 H 8.759218 9.632186 9.304625 9.065589 10.385568 30 H 6.449866 7.406799 6.902272 6.664549 7.986808 16 17 18 19 20 16 H 0.000000 17 H 2.424761 0.000000 18 H 4.742290 2.410794 0.000000 19 C 8.566373 6.329411 3.963872 0.000000 20 C 9.445290 7.305004 5.052038 1.394321 0.000000 21 C 9.063220 7.089574 5.093028 2.381608 1.395743 22 C 7.778940 5.902833 4.148005 2.757451 2.427028 23 H 7.766947 6.122430 4.720747 3.837783 3.386889 24 H 9.901430 8.022516 6.124019 3.371053 2.148764 25 C 10.919257 8.757012 6.448552 2.531962 1.506277 26 H 11.234314 8.981660 6.602796 2.668324 2.158644 27 H 11.286468 9.222587 6.939209 3.124232 2.156197 28 H 11.539317 9.388304 7.147164 3.356716 2.159046 29 H 9.071968 6.784982 4.374202 1.084707 2.147114 30 H 6.670703 4.365976 1.955184 2.120223 3.386431 21 22 23 24 25 21 C 0.000000 22 C 1.386605 0.000000 23 H 2.119323 1.081031 0.000000 24 H 1.084887 2.135324 2.417977 0.000000 25 C 2.529261 3.809990 4.648301 2.733127 0.000000 26 H 3.413495 4.571992 5.497873 3.755178 1.091129 27 H 2.984179 4.249621 5.019623 3.042683 1.094648 28 H 2.738860 4.092547 4.768450 2.577660 1.092128 29 H 3.370980 3.842009 4.922457 4.277348 2.737801 30 H 3.837817 3.379051 4.297631 4.922669 4.651839 26 27 28 29 30 26 H 0.000000 27 H 1.762690 0.000000 28 H 1.767611 1.760354 0.000000 29 H 2.441986 3.285638 3.661942 0.000000 30 H 4.696573 5.172051 5.435377 2.419031 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2434313 0.2019085 0.1856640 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3008186246 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000037 -0.000027 0.000027 Rot= 1.000000 0.000001 -0.000002 0.000038 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) = -655.456374451 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0043 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 0.000025160 0.000025933 0.000076882 2 6 0.000018082 -0.000031603 0.000013934 3 6 -0.000011935 0.000028937 -0.000015260 4 6 -0.000088397 -0.000014726 0.000006531 5 6 0.000015835 0.000009196 0.000009850 6 6 0.000041645 -0.000025498 0.000024846 7 6 0.000001293 0.000005068 0.000009612 8 6 -0.000026331 -0.000004318 -0.000071750 9 1 -0.000003175 -0.000004619 0.000021032 10 1 -0.000002820 -0.000004661 0.000000510 11 6 -0.000007649 0.000031130 -0.000012971 12 8 0.000003266 0.000007296 0.000001766 13 6 -0.000008463 -0.000040195 -0.000004010 14 1 -0.000004253 0.000008622 0.000006443 15 1 -0.000001203 0.000000846 0.000004669 16 1 0.000001296 0.000010836 -0.000004833 17 1 0.000002598 -0.000003958 -0.000003702 18 1 0.000017056 0.000015974 -0.000013982 19 6 -0.000003435 -0.000020384 -0.000008302 20 6 -0.000040305 0.000007557 -0.000018584 21 6 -0.000010446 0.000007832 -0.000004255 22 6 0.000083207 0.000001607 -0.000010054 23 1 -0.000017375 0.000002830 0.000012232 24 1 0.000001725 0.000003172 0.000002498 25 6 -0.000009486 0.000002047 0.000004331 26 1 0.000001900 0.000005076 -0.000000861 27 1 0.000009363 -0.000002021 -0.000007522 28 1 0.000002980 -0.000006885 0.000003598 29 1 0.000004675 0.000003655 -0.000000637 30 1 0.000005192 -0.000018746 -0.000022008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088397 RMS 0.000021975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082443 RMS 0.000012948 Search for a local minimum. Step number 10 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.85D-07 DEPred=-1.24D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.86D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00029 0.00628 0.00917 0.01168 0.01534 Eigenvalues --- 0.01707 0.01763 0.01961 0.02069 0.02108 Eigenvalues --- 0.02123 0.02146 0.02153 0.02175 0.02181 Eigenvalues --- 0.02185 0.02202 0.02203 0.02209 0.02221 Eigenvalues --- 0.02389 0.03588 0.07077 0.07169 0.07181 Eigenvalues --- 0.07410 0.15839 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16015 0.16058 0.16229 0.16359 0.17860 Eigenvalues --- 0.22000 0.22006 0.22948 0.23428 0.24023 Eigenvalues --- 0.24903 0.24949 0.25000 0.25013 0.25222 Eigenvalues --- 0.27931 0.30964 0.31670 0.33397 0.34247 Eigenvalues --- 0.34392 0.34438 0.34518 0.34646 0.34912 Eigenvalues --- 0.35056 0.35370 0.35394 0.35464 0.35587 Eigenvalues --- 0.35596 0.35652 0.35695 0.38290 0.40854 Eigenvalues --- 0.42016 0.42235 0.44218 0.45396 0.45659 Eigenvalues --- 0.45895 0.46572 0.46697 0.47952 0.49308 Eigenvalues --- 0.51530 0.67308 0.965381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.85952536D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.30408 -1.30408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00254925 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64934 -0.00004 0.00009 -0.00003 0.00006 2.64940 R2 2.62291 0.00002 -0.00010 0.00001 -0.00009 2.62282 R3 2.04309 0.00002 -0.00002 0.00002 -0.00000 2.04309 R4 2.81209 -0.00008 0.00019 -0.00010 0.00009 2.81218 R5 2.65190 -0.00004 -0.00004 -0.00003 -0.00007 2.65183 R6 2.65170 -0.00004 0.00003 -0.00004 -0.00001 2.65170 R7 2.65777 -0.00003 0.00003 -0.00003 0.00000 2.65777 R8 2.62009 0.00003 -0.00004 0.00002 -0.00002 2.62007 R9 2.04237 0.00002 -0.00002 0.00002 -0.00000 2.04237 R10 2.63971 0.00001 -0.00001 0.00001 -0.00000 2.63971 R11 2.04581 0.00000 -0.00001 0.00000 -0.00000 2.04581 R12 2.64209 0.00001 -0.00001 0.00001 0.00001 2.64209 R13 2.82373 -0.00002 0.00003 -0.00003 0.00000 2.82373 R14 2.61257 0.00002 -0.00004 0.00001 -0.00003 2.61255 R15 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R16 2.04247 0.00001 -0.00002 0.00001 -0.00000 2.04246 R17 2.29973 0.00000 0.00001 0.00000 0.00002 2.29975 R18 2.86574 -0.00001 0.00002 -0.00001 0.00001 2.86575 R19 2.06563 0.00000 -0.00007 0.00001 -0.00006 2.06557 R20 2.05563 0.00000 -0.00000 0.00000 -0.00000 2.05563 R21 2.06579 -0.00001 0.00007 -0.00002 0.00006 2.06585 R22 2.63489 0.00001 0.00006 0.00001 0.00007 2.63496 R23 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R24 2.63757 0.00001 -0.00009 0.00001 -0.00007 2.63750 R25 2.84645 -0.00000 0.00004 -0.00001 0.00003 2.84648 R26 2.62030 0.00003 0.00003 0.00002 0.00005 2.62036 R27 2.05014 -0.00000 -0.00001 0.00000 -0.00001 2.05012 R28 2.04285 0.00001 -0.00002 0.00002 -0.00000 2.04285 R29 2.06194 0.00000 0.00003 0.00000 0.00004 2.06197 R30 2.06859 -0.00000 0.00003 -0.00000 0.00003 2.06861 R31 2.06382 -0.00000 -0.00006 -0.00001 -0.00007 2.06376 A1 2.12468 0.00000 -0.00003 0.00000 -0.00003 2.12465 A2 2.10242 0.00001 -0.00010 0.00005 -0.00005 2.10237 A3 2.05608 -0.00002 0.00014 -0.00005 0.00008 2.05616 A4 2.12643 -0.00001 -0.00004 -0.00001 -0.00005 2.12638 A5 2.03187 0.00001 0.00006 0.00001 0.00006 2.03193 A6 2.12488 -0.00000 -0.00002 0.00000 -0.00001 2.12487 A7 2.12361 -0.00001 -0.00002 -0.00001 -0.00003 2.12358 A8 2.12365 -0.00001 -0.00003 -0.00000 -0.00003 2.12362 A9 2.03592 0.00001 0.00005 0.00001 0.00006 2.03599 A10 2.12431 -0.00000 -0.00003 -0.00000 -0.00004 2.12428 A11 2.10091 0.00002 -0.00009 0.00005 -0.00004 2.10087 A12 2.05796 -0.00002 0.00012 -0.00005 0.00008 2.05804 A13 2.11161 0.00000 -0.00003 0.00001 -0.00002 2.11159 A14 2.07010 -0.00000 0.00009 -0.00003 0.00007 2.07017 A15 2.10148 0.00000 -0.00006 0.00002 -0.00005 2.10143 A16 2.05723 -0.00002 0.00008 -0.00003 0.00005 2.05728 A17 2.14850 0.00000 -0.00005 0.00001 -0.00004 2.14846 A18 2.07746 0.00002 -0.00003 0.00002 -0.00001 2.07745 A19 2.11216 0.00000 -0.00004 0.00001 -0.00003 2.11213 A20 2.06629 0.00000 -0.00008 0.00002 -0.00006 2.06622 A21 2.10474 -0.00000 0.00011 -0.00003 0.00009 2.10483 A22 2.12514 0.00000 -0.00003 -0.00000 -0.00003 2.12511 A23 2.09939 0.00002 -0.00009 0.00005 -0.00005 2.09934 A24 2.05866 -0.00002 0.00012 -0.00005 0.00008 2.05873 A25 2.10676 0.00001 -0.00000 -0.00000 -0.00001 2.10675 A26 2.07579 -0.00001 0.00005 -0.00000 0.00005 2.07584 A27 2.10063 0.00000 -0.00004 0.00000 -0.00004 2.10059 A28 1.93698 -0.00002 0.00047 -0.00010 0.00038 1.93735 A29 1.89734 -0.00001 -0.00004 -0.00001 -0.00004 1.89730 A30 1.93590 0.00001 -0.00043 0.00010 -0.00034 1.93556 A31 1.90959 0.00000 0.00025 -0.00005 0.00020 1.90979 A32 1.87478 0.00000 -0.00000 0.00000 0.00000 1.87478 A33 1.90902 0.00000 -0.00025 0.00005 -0.00020 1.90882 A34 2.11973 0.00001 -0.00004 0.00001 -0.00003 2.11970 A35 2.07783 -0.00001 0.00009 -0.00003 0.00006 2.07789 A36 2.08562 0.00000 -0.00005 0.00002 -0.00003 2.08559 A37 2.04573 -0.00003 0.00009 -0.00003 0.00005 2.04578 A38 2.12144 0.00001 -0.00017 0.00001 -0.00016 2.12128 A39 2.11590 0.00002 0.00008 0.00002 0.00010 2.11601 A40 2.11975 0.00001 -0.00003 0.00001 -0.00002 2.11973 A41 2.08598 0.00000 -0.00006 0.00001 -0.00004 2.08594 A42 2.07745 -0.00001 0.00009 -0.00003 0.00006 2.07752 A43 2.12461 0.00000 -0.00004 0.00000 -0.00004 2.12457 A44 2.10181 0.00002 -0.00008 0.00005 -0.00003 2.10178 A45 2.05676 -0.00002 0.00011 -0.00005 0.00006 2.05683 A46 1.94460 -0.00000 0.00002 -0.00001 0.00001 1.94461 A47 1.93741 -0.00000 -0.00006 -0.00001 -0.00007 1.93733 A48 1.94410 -0.00000 0.00004 -0.00000 0.00004 1.94414 A49 1.87620 0.00000 -0.00014 -0.00001 -0.00015 1.87605 A50 1.88701 0.00000 0.00005 0.00001 0.00007 1.88708 A51 1.87135 0.00001 0.00008 0.00002 0.00010 1.87145 D1 -3.14065 0.00000 0.00005 0.00018 0.00023 -3.14042 D2 -0.00192 -0.00000 -0.00008 -0.00009 -0.00017 -0.00209 D3 -0.00271 0.00001 0.00004 0.00036 0.00039 -0.00232 D4 3.13602 0.00001 -0.00009 0.00009 -0.00001 3.13602 D5 -0.00154 0.00000 -0.00007 0.00007 -0.00000 -0.00154 D6 3.13804 0.00000 -0.00012 0.00004 -0.00008 3.13796 D7 -3.13957 -0.00001 -0.00006 -0.00010 -0.00016 -3.13973 D8 0.00001 -0.00001 -0.00011 -0.00013 -0.00024 -0.00023 D9 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D10 -3.14096 0.00001 0.00013 0.00021 0.00034 -3.14062 D11 -3.13858 0.00001 0.00014 0.00029 0.00042 -3.13816 D12 0.00365 0.00002 0.00026 0.00049 0.00076 0.00441 D13 0.00188 -0.00000 0.00016 0.00007 0.00023 0.00210 D14 -3.13617 0.00000 0.00031 0.00010 0.00042 -3.13576 D15 3.14061 -0.00001 0.00003 -0.00020 -0.00017 3.14044 D16 0.00256 -0.00000 0.00018 -0.00017 0.00002 0.00258 D17 -3.14123 0.00000 -0.00002 0.00014 0.00013 -3.14110 D18 0.00009 0.00001 0.00006 0.00029 0.00035 0.00044 D19 -0.00024 -0.00000 -0.00014 -0.00006 -0.00019 -0.00044 D20 3.14108 0.00001 -0.00006 0.00009 0.00003 3.14111 D21 3.14103 -0.00000 -0.00008 -0.00011 -0.00019 3.14084 D22 -0.00025 0.00000 0.00005 -0.00009 -0.00003 -0.00028 D23 0.00004 0.00000 0.00005 0.00009 0.00014 0.00018 D24 -3.14123 0.00000 0.00017 0.00011 0.00029 -3.14095 D25 0.00020 0.00000 0.00013 0.00001 0.00013 0.00033 D26 -3.14152 0.00000 -0.00005 0.00003 -0.00003 -3.14154 D27 -3.14113 -0.00001 0.00005 -0.00014 -0.00009 -3.14121 D28 0.00034 -0.00001 -0.00013 -0.00012 -0.00024 0.00010 D29 0.00005 -0.00000 -0.00002 0.00001 -0.00000 0.00004 D30 3.14111 0.00000 -0.00033 0.00011 -0.00022 3.14090 D31 -3.14142 -0.00000 0.00016 -0.00001 0.00016 -3.14126 D32 -0.00035 0.00000 -0.00015 0.00009 -0.00005 -0.00041 D33 -0.00025 0.00000 -0.00007 0.00002 -0.00005 -0.00030 D34 3.14138 -0.00000 -0.00006 -0.00003 -0.00008 3.14129 D35 -3.14133 -0.00000 0.00022 -0.00008 0.00015 -3.14119 D36 0.00029 -0.00001 0.00024 -0.00012 0.00012 0.00041 D37 -3.13876 -0.00001 0.00213 -0.00058 0.00156 -3.13720 D38 0.00271 -0.00001 0.00197 -0.00060 0.00137 0.00408 D39 0.00230 -0.00000 0.00182 -0.00048 0.00134 0.00364 D40 -3.13942 -0.00001 0.00166 -0.00050 0.00116 -3.13826 D41 0.00020 -0.00000 0.00006 -0.00007 -0.00001 0.00019 D42 3.14149 -0.00000 -0.00007 -0.00010 -0.00016 3.14132 D43 -3.14142 0.00000 0.00004 -0.00003 0.00002 -3.14140 D44 -0.00014 -0.00000 -0.00008 -0.00005 -0.00013 -0.00027 D45 1.03640 0.00001 -0.00416 0.00095 -0.00321 1.03319 D46 3.13735 0.00000 -0.00358 0.00083 -0.00275 3.13460 D47 -1.04623 0.00001 -0.00419 0.00095 -0.00323 -1.04947 D48 -2.10532 0.00001 -0.00432 0.00093 -0.00339 -2.10871 D49 -0.00437 -0.00000 -0.00374 0.00081 -0.00294 -0.00730 D50 2.09523 0.00001 -0.00435 0.00093 -0.00342 2.09182 D51 0.00492 -0.00000 0.00015 -0.00003 0.00012 0.00505 D52 -3.12019 -0.00000 0.00039 -0.00001 0.00038 -3.11981 D53 -3.13465 -0.00000 0.00020 0.00000 0.00021 -3.13444 D54 0.02342 0.00000 0.00044 0.00002 0.00047 0.02389 D55 -0.00496 -0.00000 -0.00007 0.00001 -0.00007 -0.00503 D56 3.13452 -0.00000 -0.00008 -0.00004 -0.00012 3.13440 D57 3.12021 -0.00000 -0.00031 -0.00001 -0.00033 3.11988 D58 -0.02350 -0.00000 -0.00032 -0.00006 -0.00038 -0.02388 D59 -0.35538 -0.00001 -0.00887 -0.00049 -0.00936 -0.36474 D60 1.73507 -0.00001 -0.00908 -0.00051 -0.00959 1.72548 D61 -2.46412 -0.00001 -0.00898 -0.00050 -0.00948 -2.47361 D62 2.80335 -0.00000 -0.00862 -0.00047 -0.00909 2.79426 D63 -1.38938 -0.00001 -0.00883 -0.00049 -0.00932 -1.39870 D64 0.69461 -0.00001 -0.00873 -0.00048 -0.00921 0.68539 D65 0.00162 0.00000 -0.00008 -0.00003 -0.00011 0.00151 D66 3.13975 -0.00000 -0.00024 -0.00006 -0.00030 3.13945 D67 -3.13788 0.00000 -0.00007 0.00001 -0.00006 -3.13793 D68 0.00026 -0.00000 -0.00022 -0.00002 -0.00024 0.00001 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.015085 0.001800 NO RMS Displacement 0.002549 0.001200 NO Predicted change in Energy=-1.430138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017611 -0.000433 -0.003844 2 6 0 -0.004535 0.002051 1.398096 3 6 0 1.267042 0.002400 2.171177 4 6 0 2.516990 0.000258 1.533490 5 6 0 3.702204 0.000004 2.252936 6 6 0 3.695540 0.001486 3.649791 7 6 0 2.456508 0.003178 4.297539 8 6 0 1.276270 0.003732 3.577576 9 1 0 0.346531 0.004794 4.128725 10 1 0 2.441658 0.004049 5.379928 11 6 0 4.943432 0.000416 4.471715 12 8 0 4.886895 -0.002809 5.687370 13 6 0 6.286215 0.003003 3.766968 14 1 0 6.389648 0.881080 3.124282 15 1 0 7.073942 0.008987 4.517131 16 1 0 6.395762 -0.881041 3.133285 17 1 0 4.638529 -0.001643 1.709517 18 1 0 2.579985 -0.001300 0.454555 19 6 0 -1.204809 0.000630 -0.722822 20 6 0 -2.443294 0.002402 -0.082205 21 6 0 -2.439978 0.009325 1.313478 22 6 0 -1.255357 0.008290 2.034189 23 1 0 -1.320736 0.015950 3.113213 24 1 0 -3.382774 0.017707 1.850161 25 6 0 -3.732850 -0.024403 -0.860178 26 1 0 -3.586823 0.318981 -1.885540 27 1 0 -4.141161 -1.038939 -0.907996 28 1 0 -4.491910 0.608121 -0.394980 29 1 0 -1.164209 0.002055 -1.806770 30 1 0 0.909204 -0.000014 -0.560538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402003 0.000000 3 C 2.526075 1.488140 0.000000 4 C 2.964388 2.525158 1.403218 0.000000 5 C 4.350871 3.804033 2.436536 1.386483 0.000000 6 C 5.209274 4.331360 2.843220 2.422336 1.396872 7 C 4.962174 3.803091 2.436441 2.764712 2.394195 8 C 3.807980 2.527963 1.406429 2.391168 2.764026 9 H 4.148584 2.753105 2.163178 3.383217 3.844366 10 H 5.918870 4.673205 3.416988 3.847177 3.371509 11 C 6.681510 5.824904 4.336856 3.810614 2.542366 12 O 7.512928 6.505688 5.046481 4.782381 3.633020 13 C 7.345560 6.721985 5.266749 4.381265 2.994898 14 H 7.184372 6.681166 5.284087 4.278311 2.959374 15 H 8.410079 7.735196 6.262877 5.446834 4.061438 16 H 7.193636 6.689883 5.292438 4.287296 2.967577 17 H 4.961375 4.653497 3.402950 2.128829 1.082594 18 H 2.637733 2.751368 2.161163 1.080773 2.119799 19 C 1.387937 2.436996 3.805953 4.352325 5.738807 20 C 2.426950 2.852865 4.341005 5.216790 6.574195 21 C 2.757408 2.436924 3.804957 4.961857 6.213620 22 C 2.384465 1.403286 2.526123 3.805440 4.962392 23 H 3.378527 2.161991 2.753944 4.150170 5.096102 24 H 3.842134 3.408388 4.660909 5.908283 7.096440 25 C 3.812727 4.358995 5.847115 6.692590 8.060528 26 H 4.047479 4.869857 6.333813 7.003420 8.388007 27 H 4.347373 4.849061 6.309862 7.167410 8.519934 28 H 4.532404 4.870214 6.333845 7.294737 8.632773 29 H 2.136642 3.408227 4.662086 4.970772 6.337444 30 H 1.081154 2.161289 2.755054 2.640062 3.964402 6 7 8 9 10 6 C 0.000000 7 C 1.398135 0.000000 8 C 2.420348 1.382501 0.000000 9 H 3.383083 2.116720 1.080825 0.000000 10 H 2.136727 1.082491 2.146299 2.440301 0.000000 11 C 1.494254 2.493018 3.774595 4.609681 2.661529 12 O 2.360312 2.799723 4.181852 4.800452 2.464499 13 C 2.593324 3.866285 5.013523 5.950691 4.169204 14 H 2.882371 4.197241 5.207864 6.188380 4.630739 15 H 3.487970 4.622656 5.873311 6.738615 4.711953 16 H 2.887358 4.201792 5.214347 6.194256 4.633112 17 H 2.157290 3.385128 3.846356 4.926850 4.277638 18 H 3.384376 3.844969 3.384221 4.299753 4.927317 19 C 6.567584 6.213635 4.964794 5.093542 7.109169 20 C 7.184224 6.571926 5.218156 5.051243 7.327868 21 C 6.565288 5.734129 4.351629 3.961094 6.353457 22 C 5.207840 4.347496 2.964996 2.636880 4.986171 23 H 5.044913 3.958581 2.638223 1.952221 4.392464 24 H 7.303524 6.331436 4.968989 4.370324 6.810539 25 C 8.690309 8.056734 6.692215 6.444482 8.778626 26 H 9.152787 8.651708 7.320840 7.193147 9.446099 27 H 9.125228 8.468343 7.110280 6.826222 9.162931 28 H 9.152186 8.406319 7.029822 6.651197 9.043718 29 H 7.306930 7.097336 5.911609 6.124740 8.040579 30 H 5.048815 5.098536 4.154363 4.722903 6.134946 11 12 13 14 15 11 C 0.000000 12 O 1.216973 0.000000 13 C 1.516490 2.376147 0.000000 14 H 2.163951 3.099830 1.093052 0.000000 15 H 2.131011 2.480478 1.087794 1.780122 0.000000 16 H 2.162781 3.093755 1.093201 1.762155 1.779637 17 H 2.778976 3.985599 2.635905 2.418094 3.716725 18 H 4.660842 5.718757 4.970738 4.734930 6.058075 19 C 8.048855 8.843043 8.733478 8.558689 9.797698 20 C 8.677667 9.328434 9.540464 9.437928 10.570322 21 C 8.030522 8.533121 9.064552 9.055455 10.038828 22 C 6.660824 7.146546 7.738079 7.771497 8.691503 23 H 6.409802 6.720217 7.635003 7.758775 8.511266 24 H 8.729178 9.116579 9.857166 9.892878 10.791465 25 C 10.183691 10.824549 11.035982 10.916079 12.070763 26 H 10.643375 11.369099 11.381018 11.177846 12.439542 27 H 10.609023 11.228455 11.474803 11.438692 12.502347 28 H 10.633894 11.195097 11.569614 11.439756 12.580013 29 H 8.759147 9.632135 9.304589 9.063593 10.385514 30 H 6.449695 7.406644 6.902142 6.662543 7.986664 16 17 18 19 20 16 H 0.000000 17 H 2.426588 0.000000 18 H 4.744438 2.410919 0.000000 19 C 8.568289 6.329366 3.963696 0.000000 20 C 9.447156 7.304964 5.051877 1.394360 0.000000 21 C 9.065030 7.089586 5.092926 2.381646 1.395704 22 C 7.780653 5.902830 4.147914 2.757485 2.427005 23 H 7.768484 6.122377 4.720634 3.837816 3.386889 24 H 9.903228 8.022559 6.123935 3.371063 2.148697 25 C 10.921098 8.756931 6.448329 2.531894 1.506292 26 H 11.237468 8.982408 6.603647 2.669692 2.158680 27 H 11.286436 9.220104 6.935924 3.120442 2.156171 28 H 11.541563 9.389656 7.148763 3.358804 2.159063 29 H 9.073984 6.784988 4.374082 1.084710 2.147134 30 H 6.672545 4.365892 1.954974 2.120233 3.386451 21 22 23 24 25 21 C 0.000000 22 C 1.386633 0.000000 23 H 2.119385 1.081029 0.000000 24 H 1.084879 2.135382 2.418120 0.000000 25 C 2.529316 3.810040 4.648415 2.733179 0.000000 26 H 3.412456 4.571274 5.496773 3.753381 1.091148 27 H 2.987947 4.252176 5.023715 3.049440 1.094663 28 H 2.736387 4.090958 4.765966 2.572826 1.092093 29 H 3.370992 3.842046 4.922492 4.277315 2.737636 30 H 3.837844 3.379054 4.297596 4.922689 4.651779 26 27 28 29 30 26 H 0.000000 27 H 1.762620 0.000000 28 H 1.767640 1.760403 0.000000 29 H 2.444526 3.279284 3.665250 0.000000 30 H 4.698048 5.167812 5.437764 2.419120 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2433926 0.2019117 0.1856665 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3032973222 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000053 -0.000171 0.000040 Rot= 1.000000 0.000031 -0.000003 0.000053 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) = -655.456374668 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0043 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 0.000025084 0.000003802 0.000085367 2 6 0.000046831 0.000010427 0.000032128 3 6 -0.000039712 -0.000011032 -0.000031830 4 6 -0.000098372 0.000007542 0.000009555 5 6 0.000020518 0.000007699 0.000018671 6 6 0.000052729 -0.000031239 0.000025975 7 6 0.000015460 0.000005010 0.000011144 8 6 -0.000030180 -0.000004599 -0.000082581 9 1 0.000000376 0.000000275 0.000026848 10 1 -0.000010162 -0.000007443 0.000000391 11 6 -0.000006632 0.000035356 -0.000000640 12 8 0.000001825 0.000015964 -0.000007207 13 6 -0.000012153 -0.000064458 -0.000004172 14 1 -0.000004846 0.000016114 0.000010435 15 1 0.000000752 0.000003276 0.000003641 16 1 0.000000044 0.000017538 -0.000008376 17 1 0.000000939 -0.000000858 -0.000009109 18 1 0.000024417 0.000010629 -0.000012393 19 6 -0.000010874 -0.000016520 -0.000007654 20 6 -0.000055530 0.000005619 -0.000026108 21 6 -0.000013293 0.000005886 -0.000012002 22 6 0.000092320 0.000002065 -0.000014172 23 1 -0.000023844 -0.000003252 0.000012007 24 1 0.000003021 0.000006278 0.000007079 25 6 -0.000002306 0.000003432 0.000008404 26 1 0.000001967 0.000004609 -0.000001371 27 1 0.000008710 -0.000002056 -0.000007779 28 1 0.000002992 -0.000006988 0.000003562 29 1 0.000009219 -0.000000015 -0.000001887 30 1 0.000000703 -0.000013063 -0.000027926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098372 RMS 0.000026091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098567 RMS 0.000015492 Search for a local minimum. Step number 11 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.17D-07 DEPred=-1.43D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 2.44D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00019 0.00602 0.00855 0.01205 0.01531 Eigenvalues --- 0.01694 0.01763 0.01979 0.02069 0.02109 Eigenvalues --- 0.02125 0.02147 0.02153 0.02175 0.02180 Eigenvalues --- 0.02185 0.02201 0.02204 0.02213 0.02223 Eigenvalues --- 0.02381 0.03583 0.07077 0.07170 0.07181 Eigenvalues --- 0.07489 0.15949 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16090 0.16231 0.16386 0.17721 Eigenvalues --- 0.22000 0.22006 0.22948 0.23359 0.24017 Eigenvalues --- 0.24933 0.24969 0.25000 0.25010 0.25312 Eigenvalues --- 0.29377 0.31131 0.31781 0.33531 0.34247 Eigenvalues --- 0.34400 0.34464 0.34525 0.34648 0.34916 Eigenvalues --- 0.35057 0.35370 0.35392 0.35572 0.35588 Eigenvalues --- 0.35605 0.35653 0.35820 0.38380 0.40877 Eigenvalues --- 0.42018 0.42236 0.44244 0.45386 0.45658 Eigenvalues --- 0.45893 0.46571 0.46700 0.47955 0.48829 Eigenvalues --- 0.51717 0.60446 0.966921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.82661639D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.40910 -1.40910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00362785 RMS(Int)= 0.00002075 Iteration 2 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64940 -0.00004 0.00008 -0.00002 0.00006 2.64946 R2 2.62282 0.00003 -0.00012 0.00002 -0.00011 2.62271 R3 2.04309 0.00001 -0.00000 0.00002 0.00001 2.04310 R4 2.81218 -0.00010 0.00013 -0.00012 0.00001 2.81219 R5 2.65183 -0.00004 -0.00010 -0.00003 -0.00013 2.65170 R6 2.65170 -0.00004 -0.00001 -0.00003 -0.00004 2.65166 R7 2.65777 -0.00003 0.00000 -0.00002 -0.00002 2.65774 R8 2.62007 0.00004 -0.00003 0.00003 -0.00000 2.62007 R9 2.04237 0.00001 -0.00000 0.00001 0.00001 2.04238 R10 2.63971 0.00001 -0.00000 0.00001 0.00000 2.63971 R11 2.04581 0.00001 -0.00001 0.00000 -0.00000 2.04580 R12 2.64209 0.00001 0.00001 0.00001 0.00002 2.64211 R13 2.82373 -0.00002 0.00000 -0.00002 -0.00002 2.82371 R14 2.61255 0.00003 -0.00004 0.00002 -0.00002 2.61253 R15 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R16 2.04246 0.00001 -0.00000 0.00001 0.00001 2.04247 R17 2.29975 -0.00001 0.00002 -0.00000 0.00002 2.29976 R18 2.86575 -0.00001 0.00002 -0.00001 0.00000 2.86575 R19 2.06557 0.00001 -0.00008 0.00002 -0.00006 2.06551 R20 2.05563 0.00000 -0.00000 0.00000 -0.00000 2.05563 R21 2.06585 -0.00001 0.00008 -0.00002 0.00006 2.06591 R22 2.63496 0.00001 0.00010 0.00001 0.00012 2.63507 R23 2.04980 0.00000 0.00001 0.00000 0.00001 2.04981 R24 2.63750 0.00001 -0.00010 0.00001 -0.00009 2.63740 R25 2.84648 -0.00001 0.00004 -0.00002 0.00002 2.84650 R26 2.62036 0.00004 0.00007 0.00002 0.00010 2.62045 R27 2.05012 0.00000 -0.00002 0.00000 -0.00002 2.05010 R28 2.04285 0.00001 -0.00001 0.00001 0.00001 2.04286 R29 2.06197 0.00000 0.00005 0.00000 0.00005 2.06202 R30 2.06861 -0.00000 0.00004 -0.00000 0.00004 2.06865 R31 2.06376 -0.00000 -0.00009 -0.00001 -0.00010 2.06366 A1 2.12465 0.00001 -0.00004 0.00002 -0.00002 2.12463 A2 2.10237 0.00002 -0.00008 0.00007 -0.00001 2.10236 A3 2.05616 -0.00003 0.00012 -0.00009 0.00003 2.05619 A4 2.12638 0.00000 -0.00007 0.00001 -0.00006 2.12632 A5 2.03193 -0.00000 0.00009 -0.00003 0.00006 2.03199 A6 2.12487 0.00000 -0.00002 0.00002 -0.00000 2.12487 A7 2.12358 0.00000 -0.00005 0.00001 -0.00004 2.12354 A8 2.12362 -0.00000 -0.00004 0.00001 -0.00003 2.12359 A9 2.03599 0.00000 0.00009 -0.00002 0.00007 2.03606 A10 2.12428 0.00001 -0.00005 0.00001 -0.00004 2.12424 A11 2.10087 0.00002 -0.00005 0.00007 0.00002 2.10089 A12 2.05804 -0.00003 0.00011 -0.00009 0.00002 2.05806 A13 2.11159 0.00001 -0.00003 0.00002 -0.00001 2.11158 A14 2.07017 -0.00001 0.00010 -0.00005 0.00005 2.07022 A15 2.10143 0.00000 -0.00006 0.00003 -0.00004 2.10139 A16 2.05728 -0.00003 0.00007 -0.00005 0.00003 2.05730 A17 2.14846 0.00001 -0.00006 0.00002 -0.00004 2.14842 A18 2.07745 0.00002 -0.00002 0.00003 0.00001 2.07746 A19 2.11213 0.00001 -0.00004 0.00002 -0.00002 2.11211 A20 2.06622 0.00001 -0.00009 0.00003 -0.00005 2.06617 A21 2.10483 -0.00001 0.00012 -0.00005 0.00007 2.10490 A22 2.12511 0.00001 -0.00004 0.00002 -0.00003 2.12508 A23 2.09934 0.00002 -0.00006 0.00007 0.00001 2.09935 A24 2.05873 -0.00003 0.00011 -0.00009 0.00002 2.05875 A25 2.10675 0.00001 -0.00001 0.00001 0.00000 2.10676 A26 2.07584 -0.00002 0.00006 -0.00003 0.00004 2.07588 A27 2.10059 0.00001 -0.00006 0.00001 -0.00004 2.10055 A28 1.93735 -0.00002 0.00053 -0.00014 0.00039 1.93774 A29 1.89730 -0.00000 -0.00006 0.00001 -0.00005 1.89724 A30 1.93556 0.00002 -0.00047 0.00013 -0.00035 1.93521 A31 1.90979 0.00000 0.00028 -0.00007 0.00021 1.91000 A32 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A33 1.90882 0.00000 -0.00028 0.00008 -0.00020 1.90862 A34 2.11970 0.00001 -0.00004 0.00002 -0.00002 2.11968 A35 2.07789 -0.00001 0.00008 -0.00005 0.00003 2.07793 A36 2.08559 0.00000 -0.00004 0.00003 -0.00001 2.08558 A37 2.04578 -0.00003 0.00007 -0.00005 0.00002 2.04580 A38 2.12128 0.00001 -0.00023 0.00002 -0.00021 2.12107 A39 2.11601 0.00002 0.00015 0.00004 0.00018 2.11619 A40 2.11973 0.00001 -0.00003 0.00002 -0.00001 2.11972 A41 2.08594 0.00000 -0.00006 0.00002 -0.00004 2.08590 A42 2.07752 -0.00001 0.00009 -0.00005 0.00004 2.07756 A43 2.12457 0.00001 -0.00005 0.00002 -0.00003 2.12453 A44 2.10178 0.00002 -0.00004 0.00007 0.00003 2.10182 A45 2.05683 -0.00003 0.00009 -0.00009 0.00000 2.05683 A46 1.94461 -0.00000 0.00002 -0.00001 0.00001 1.94462 A47 1.93733 -0.00000 -0.00010 -0.00001 -0.00011 1.93723 A48 1.94414 -0.00000 0.00006 -0.00000 0.00006 1.94420 A49 1.87605 0.00000 -0.00021 -0.00001 -0.00022 1.87583 A50 1.88708 0.00000 0.00009 0.00001 0.00010 1.88718 A51 1.87145 0.00000 0.00014 0.00001 0.00016 1.87160 D1 -3.14042 -0.00000 0.00032 0.00009 0.00041 -3.14001 D2 -0.00209 0.00000 -0.00024 -0.00004 -0.00028 -0.00236 D3 -0.00232 0.00001 0.00055 0.00015 0.00071 -0.00161 D4 3.13602 0.00001 -0.00001 0.00003 0.00002 3.13604 D5 -0.00154 0.00000 -0.00000 0.00007 0.00006 -0.00147 D6 3.13796 0.00000 -0.00012 0.00003 -0.00009 3.13787 D7 -3.13973 -0.00000 -0.00023 -0.00000 -0.00023 -3.13996 D8 -0.00023 -0.00000 -0.00034 -0.00003 -0.00038 -0.00061 D9 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 D10 -3.14062 0.00002 0.00048 0.00011 0.00059 -3.14004 D11 -3.13816 0.00002 0.00059 0.00013 0.00072 -3.13744 D12 0.00441 0.00001 0.00107 0.00024 0.00131 0.00571 D13 0.00210 -0.00000 0.00032 -0.00001 0.00031 0.00241 D14 -3.13576 -0.00000 0.00059 -0.00004 0.00055 -3.13521 D15 3.14044 -0.00000 -0.00024 -0.00013 -0.00037 3.14006 D16 0.00258 0.00000 0.00002 -0.00016 -0.00014 0.00244 D17 -3.14110 -0.00000 0.00018 0.00009 0.00027 -3.14083 D18 0.00044 0.00000 0.00050 0.00012 0.00062 0.00106 D19 -0.00044 0.00000 -0.00027 -0.00001 -0.00029 -0.00072 D20 3.14111 0.00001 0.00004 0.00002 0.00006 3.14117 D21 3.14084 0.00000 -0.00026 -0.00006 -0.00032 3.14052 D22 -0.00028 0.00000 -0.00005 -0.00011 -0.00016 -0.00043 D23 0.00018 -0.00000 0.00019 0.00004 0.00023 0.00041 D24 -3.14095 -0.00000 0.00041 -0.00000 0.00040 -3.14054 D25 0.00033 -0.00000 0.00019 -0.00001 0.00018 0.00052 D26 -3.14154 0.00000 -0.00004 0.00002 -0.00001 -3.14156 D27 -3.14121 -0.00001 -0.00012 -0.00004 -0.00016 -3.14137 D28 0.00010 -0.00000 -0.00035 -0.00001 -0.00035 -0.00026 D29 0.00004 -0.00000 -0.00001 0.00000 -0.00001 0.00004 D30 3.14090 0.00000 -0.00030 0.00012 -0.00018 3.14072 D31 -3.14126 -0.00000 0.00022 -0.00003 0.00019 -3.14107 D32 -0.00041 0.00000 -0.00008 0.00009 0.00002 -0.00039 D33 -0.00030 0.00000 -0.00008 0.00003 -0.00005 -0.00035 D34 3.14129 -0.00000 -0.00012 -0.00000 -0.00012 3.14117 D35 -3.14119 -0.00000 0.00021 -0.00009 0.00012 -3.14107 D36 0.00041 -0.00001 0.00017 -0.00012 0.00004 0.00045 D37 -3.13720 -0.00001 0.00219 -0.00077 0.00142 -3.13578 D38 0.00408 -0.00001 0.00193 -0.00074 0.00119 0.00527 D39 0.00364 -0.00000 0.00189 -0.00065 0.00124 0.00489 D40 -3.13826 -0.00001 0.00163 -0.00062 0.00101 -3.13725 D41 0.00019 0.00000 -0.00002 -0.00005 -0.00007 0.00012 D42 3.14132 -0.00000 -0.00023 -0.00000 -0.00023 3.14109 D43 -3.14140 0.00000 0.00002 -0.00002 0.00001 -3.14140 D44 -0.00027 0.00000 -0.00019 0.00003 -0.00016 -0.00043 D45 1.03319 0.00002 -0.00452 0.00128 -0.00323 1.02996 D46 3.13460 0.00000 -0.00388 0.00111 -0.00277 3.13184 D47 -1.04947 0.00002 -0.00456 0.00129 -0.00327 -1.05273 D48 -2.10871 0.00001 -0.00478 0.00131 -0.00347 -2.11218 D49 -0.00730 -0.00000 -0.00414 0.00114 -0.00300 -0.01030 D50 2.09182 0.00001 -0.00482 0.00132 -0.00350 2.08832 D51 0.00505 -0.00000 0.00017 -0.00005 0.00012 0.00517 D52 -3.11981 -0.00000 0.00054 -0.00003 0.00051 -3.11930 D53 -3.13444 -0.00000 0.00029 -0.00002 0.00027 -3.13417 D54 0.02389 -0.00000 0.00066 0.00001 0.00066 0.02455 D55 -0.00503 -0.00000 -0.00009 0.00001 -0.00009 -0.00512 D56 3.13440 -0.00000 -0.00017 -0.00001 -0.00018 3.13422 D57 3.11988 -0.00000 -0.00046 -0.00002 -0.00048 3.11940 D58 -0.02388 -0.00000 -0.00054 -0.00003 -0.00057 -0.02445 D59 -0.36474 -0.00001 -0.01319 -0.00049 -0.01368 -0.37842 D60 1.72548 -0.00001 -0.01351 -0.00051 -0.01402 1.71146 D61 -2.47361 -0.00001 -0.01336 -0.00050 -0.01386 -2.48747 D62 2.79426 -0.00000 -0.01281 -0.00046 -0.01327 2.78099 D63 -1.39870 -0.00001 -0.01313 -0.00048 -0.01362 -1.41232 D64 0.68539 -0.00001 -0.01298 -0.00047 -0.01345 0.67194 D65 0.00151 0.00000 -0.00016 0.00002 -0.00014 0.00137 D66 3.13945 0.00000 -0.00042 0.00005 -0.00037 3.13909 D67 -3.13793 0.00001 -0.00008 0.00004 -0.00005 -3.13798 D68 0.00001 0.00000 -0.00034 0.00007 -0.00028 -0.00026 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.021865 0.001800 NO RMS Displacement 0.003628 0.001200 NO Predicted change in Energy=-1.913749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017647 -0.001638 -0.003738 2 6 0 -0.004615 0.001908 1.398232 3 6 0 1.266992 0.002558 2.171275 4 6 0 2.516875 -0.000351 1.533509 5 6 0 3.702114 -0.000643 2.252913 6 6 0 3.695483 0.001351 3.649769 7 6 0 2.456475 0.003601 4.297583 8 6 0 1.276225 0.004254 3.577660 9 1 0 0.346486 0.005532 4.128821 10 1 0 2.441737 0.004752 5.379974 11 6 0 4.943419 0.000040 4.471610 12 8 0 4.886962 -0.004204 5.687276 13 6 0 6.286187 0.003365 3.766834 14 1 0 6.388485 0.880023 3.122089 15 1 0 7.073876 0.011900 4.517013 16 1 0 6.396918 -0.882064 3.135240 17 1 0 4.638445 -0.002911 1.709510 18 1 0 2.579810 -0.002167 0.454565 19 6 0 -1.204788 -0.000370 -0.722700 20 6 0 -2.443320 0.002753 -0.082044 21 6 0 -2.440013 0.010967 1.313582 22 6 0 -1.255351 0.009772 2.034326 23 1 0 -1.320726 0.018828 3.113343 24 1 0 -3.382818 0.020590 1.850206 25 6 0 -3.732742 -0.024488 -0.860244 26 1 0 -3.589090 0.330551 -1.881996 27 1 0 -4.134049 -1.041270 -0.918881 28 1 0 -4.496007 0.597903 -0.388428 29 1 0 -1.164213 0.000284 -1.806655 30 1 0 0.909195 -0.002510 -0.560397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402035 0.000000 3 C 2.526064 1.488147 0.000000 4 C 2.964276 2.525117 1.403197 0.000000 5 C 4.350758 3.803989 2.436492 1.386483 0.000000 6 C 5.209171 4.331299 2.843152 2.422329 1.396874 7 C 4.962124 3.803053 2.436403 2.764737 2.394224 8 C 3.807959 2.527937 1.406417 2.391190 2.764041 9 H 4.148576 2.753072 2.163175 3.383233 3.844386 10 H 5.918865 4.673213 3.416984 3.847202 3.371512 11 C 6.681386 5.824835 4.336780 3.810585 2.542333 12 O 7.512844 6.505648 5.046433 4.782374 3.633005 13 C 7.345445 6.721940 5.266700 4.381263 2.994897 14 H 7.182384 6.679409 5.282393 4.276448 2.957639 15 H 8.409938 7.735110 6.262784 5.446806 4.061414 16 H 7.195483 6.691654 5.294140 4.289253 2.969406 17 H 4.961292 4.653486 3.402933 2.128860 1.082593 18 H 2.637580 2.751323 2.161158 1.080779 2.119816 19 C 1.387881 2.436960 3.805890 4.352156 5.738638 20 C 2.426940 2.852805 4.340952 5.216661 6.574070 21 C 2.757417 2.436885 3.804944 4.961777 6.213550 22 C 2.384480 1.403217 2.526069 3.805340 4.962293 23 H 3.378554 2.161953 2.753914 4.150111 5.096041 24 H 3.842133 3.408355 4.660917 5.908225 7.096400 25 C 3.812618 4.358938 5.847066 6.692410 8.060360 26 H 4.048877 4.869944 6.333886 7.004140 8.388612 27 H 4.343166 4.848655 6.309508 7.164672 8.517549 28 H 4.534661 4.870315 6.333931 7.296045 8.633894 29 H 2.136616 3.408220 4.662048 4.970624 6.337289 30 H 1.081160 2.161318 2.755010 2.639902 3.964229 6 7 8 9 10 6 C 0.000000 7 C 1.398145 0.000000 8 C 2.420335 1.382491 0.000000 9 H 3.383089 2.116728 1.080829 0.000000 10 H 2.136703 1.082491 2.146335 2.440381 0.000000 11 C 1.494245 2.493028 3.774584 4.609699 2.661496 12 O 2.360314 2.799744 4.181862 4.800499 2.464476 13 C 2.593348 3.866315 5.013533 5.950722 4.169176 14 H 2.881452 4.196499 5.206700 6.187406 4.630439 15 H 3.487944 4.622619 5.873261 6.738583 4.711843 16 H 2.888410 4.202681 5.215630 6.195381 4.633436 17 H 2.157267 3.385138 3.846371 4.926870 4.277604 18 H 3.384386 3.845001 3.384243 4.299761 4.927348 19 C 6.567432 6.213543 4.964730 5.093500 7.109135 20 C 7.184103 6.571843 5.218088 5.051178 7.327852 21 C 6.565225 5.734101 4.351611 3.961083 6.353508 22 C 5.207734 4.347417 2.964927 2.636819 4.986166 23 H 5.044840 3.958523 2.638172 1.952170 4.392487 24 H 7.303503 6.331453 4.969008 4.370357 6.810650 25 C 8.690191 8.056698 6.692202 6.444515 8.778688 26 H 9.152803 8.651182 7.320218 7.191961 9.445275 27 H 9.124758 8.469845 7.112177 6.830101 9.165735 28 H 9.152236 8.405291 7.028580 6.648773 9.042045 29 H 7.306792 7.097261 5.911565 6.124713 8.040555 30 H 5.048655 5.098440 4.154308 4.722867 6.134880 11 12 13 14 15 11 C 0.000000 12 O 1.216983 0.000000 13 C 1.516492 2.376129 0.000000 14 H 2.164207 3.101066 1.093019 0.000000 15 H 2.130973 2.480397 1.087793 1.780227 0.000000 16 H 2.162557 3.092489 1.093232 1.762156 1.779533 17 H 2.778888 3.985521 2.635844 2.416110 3.716667 18 H 4.660826 5.718759 4.970753 4.732858 6.058077 19 C 8.048684 8.842919 8.733307 8.556594 9.797501 20 C 8.677539 9.328350 9.540343 9.435934 10.570166 21 C 8.030463 8.533111 9.064495 9.053636 10.038727 22 C 6.660721 7.146485 7.737986 7.769736 8.691361 23 H 6.409739 6.720197 7.634947 7.757168 8.511150 24 H 8.729170 9.116632 9.857151 9.891141 10.791403 25 C 10.183568 10.824496 11.035831 10.914044 12.070592 26 H 10.643367 11.368789 11.381451 11.175633 12.439762 27 H 10.608589 11.229223 11.472947 11.434357 12.501027 28 H 10.633917 11.194499 11.570454 11.440083 12.580498 29 H 8.758983 9.632016 9.304421 9.061440 10.385327 30 H 6.449502 7.406487 6.901957 6.660494 7.986463 16 17 18 19 20 16 H 0.000000 17 H 2.428547 0.000000 18 H 4.746635 2.410988 0.000000 19 C 8.570124 6.329221 3.963477 0.000000 20 C 9.449001 7.304868 5.051714 1.394421 0.000000 21 C 9.066823 7.089536 5.092810 2.381671 1.395654 22 C 7.782327 5.902754 4.147801 2.757508 2.427002 23 H 7.770078 6.122331 4.720564 3.837843 3.386882 24 H 9.905016 8.022532 6.123828 3.371069 2.148620 25 C 10.922881 8.756762 6.448065 2.531808 1.506303 26 H 11.241149 8.983454 6.604964 2.671772 2.158719 27 H 11.285500 9.216468 6.931234 3.114888 2.156118 28 H 11.543932 9.391514 7.151078 3.361813 2.159074 29 H 9.075878 6.784856 4.373881 1.084714 2.147185 30 H 6.674313 4.365751 1.954765 2.120206 3.386474 21 22 23 24 25 21 C 0.000000 22 C 1.386685 0.000000 23 H 2.119435 1.081034 0.000000 24 H 1.084869 2.135447 2.418211 0.000000 25 C 2.529412 3.810141 4.648558 2.733317 0.000000 26 H 3.410899 4.570208 5.495093 3.750727 1.091176 27 H 2.993468 4.255939 5.029654 3.059369 1.094683 28 H 2.732846 4.088702 4.762367 2.565924 1.092041 29 H 3.371003 3.842073 4.922521 4.277295 2.737453 30 H 3.837861 3.379053 4.297600 4.922695 4.651664 26 27 28 29 30 26 H 0.000000 27 H 1.762516 0.000000 28 H 1.767687 1.760477 0.000000 29 H 2.448424 3.270001 3.670063 0.000000 30 H 4.700225 5.161574 5.441165 2.419129 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2433671 0.2019166 0.1856707 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3086984089 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000073 -0.000397 0.000069 Rot= 1.000000 0.000083 -0.000005 0.000079 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456374961 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0043 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 0.000017405 -0.000034028 0.000068968 2 6 0.000069631 0.000083897 0.000048275 3 6 -0.000064358 -0.000082470 -0.000044172 4 6 -0.000082378 0.000043012 0.000009426 5 6 0.000022842 0.000002859 0.000026554 6 6 0.000053300 -0.000032284 0.000021169 7 6 0.000031786 0.000003538 0.000010453 8 6 -0.000027288 -0.000000398 -0.000072031 9 1 0.000004026 0.000004929 0.000025036 10 1 -0.000016338 -0.000009287 0.000000523 11 6 -0.000005073 0.000033538 0.000014825 12 8 -0.000000982 0.000026043 -0.000017351 13 6 -0.000013493 -0.000088835 -0.000002654 14 1 -0.000004593 0.000024735 0.000014121 15 1 0.000003181 0.000006367 0.000001399 16 1 -0.000001339 0.000024374 -0.000012203 17 1 -0.000000994 0.000003750 -0.000013084 18 1 0.000025716 0.000002886 -0.000005930 19 6 -0.000018110 -0.000007923 -0.000005190 20 6 -0.000061199 0.000000820 -0.000025094 21 6 -0.000015393 0.000003162 -0.000022988 22 6 0.000080157 -0.000000148 -0.000014156 23 1 -0.000023720 -0.000008999 0.000008219 24 1 0.000003099 0.000009210 0.000010553 25 6 0.000007547 0.000004457 0.000012115 26 1 0.000001179 0.000004632 -0.000002214 27 1 0.000006818 -0.000002111 -0.000008126 28 1 0.000002070 -0.000006400 0.000003309 29 1 0.000011952 -0.000005451 -0.000003724 30 1 -0.000005451 -0.000003875 -0.000026029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088835 RMS 0.000030387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087901 RMS 0.000016427 Search for a local minimum. Step number 12 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.93D-07 DEPred=-1.91D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.46D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00012 0.00496 0.00801 0.01472 0.01552 Eigenvalues --- 0.01688 0.01764 0.02005 0.02069 0.02106 Eigenvalues --- 0.02125 0.02148 0.02153 0.02175 0.02176 Eigenvalues --- 0.02186 0.02201 0.02204 0.02218 0.02243 Eigenvalues --- 0.02390 0.03591 0.07077 0.07171 0.07179 Eigenvalues --- 0.07593 0.15915 0.15980 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16034 0.16225 0.16238 0.16973 Eigenvalues --- 0.22001 0.22008 0.22948 0.23269 0.24018 Eigenvalues --- 0.24931 0.24995 0.24999 0.25010 0.25407 Eigenvalues --- 0.29157 0.31035 0.31823 0.33382 0.34248 Eigenvalues --- 0.34407 0.34493 0.34523 0.34652 0.34924 Eigenvalues --- 0.35057 0.35362 0.35384 0.35543 0.35588 Eigenvalues --- 0.35598 0.35653 0.35767 0.37969 0.40921 Eigenvalues --- 0.42019 0.42236 0.44298 0.45334 0.45656 Eigenvalues --- 0.45852 0.46566 0.46704 0.47954 0.48117 Eigenvalues --- 0.51829 0.54681 0.967651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.55060166D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.45608 -1.45608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00533580 RMS(Int)= 0.00004641 Iteration 2 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64946 -0.00002 0.00009 -0.00001 0.00007 2.64954 R2 2.62271 0.00003 -0.00015 0.00002 -0.00014 2.62258 R3 2.04310 0.00001 0.00002 0.00001 0.00003 2.04312 R4 2.81219 -0.00009 0.00002 -0.00011 -0.00009 2.81210 R5 2.65170 -0.00003 -0.00019 -0.00002 -0.00021 2.65149 R6 2.65166 -0.00002 -0.00006 -0.00002 -0.00008 2.65158 R7 2.65774 -0.00002 -0.00003 -0.00002 -0.00005 2.65769 R8 2.62007 0.00004 -0.00000 0.00003 0.00003 2.62010 R9 2.04238 0.00001 0.00002 0.00001 0.00002 2.04240 R10 2.63971 0.00000 0.00000 0.00000 0.00001 2.63972 R11 2.04580 0.00001 -0.00000 0.00000 0.00000 2.04581 R12 2.64211 0.00001 0.00003 0.00000 0.00003 2.64214 R13 2.82371 -0.00002 -0.00002 -0.00002 -0.00004 2.82367 R14 2.61253 0.00004 -0.00003 0.00003 0.00000 2.61253 R15 2.04561 0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04247 0.00001 0.00001 0.00001 0.00002 2.04249 R17 2.29976 -0.00002 0.00003 -0.00001 0.00002 2.29978 R18 2.86575 -0.00001 0.00001 -0.00002 -0.00001 2.86575 R19 2.06551 0.00001 -0.00009 0.00003 -0.00007 2.06544 R20 2.05563 0.00000 -0.00000 0.00000 0.00000 2.05563 R21 2.06591 -0.00001 0.00008 -0.00003 0.00005 2.06596 R22 2.63507 0.00001 0.00017 0.00001 0.00018 2.63526 R23 2.04981 0.00000 0.00001 0.00000 0.00002 2.04983 R24 2.63740 0.00000 -0.00014 0.00000 -0.00013 2.63727 R25 2.84650 -0.00002 0.00003 -0.00003 -0.00000 2.84650 R26 2.62045 0.00004 0.00014 0.00003 0.00017 2.62063 R27 2.05010 0.00000 -0.00003 0.00000 -0.00003 2.05008 R28 2.04286 0.00001 0.00001 0.00001 0.00002 2.04288 R29 2.06202 0.00000 0.00008 0.00000 0.00008 2.06211 R30 2.06865 -0.00000 0.00005 -0.00000 0.00005 2.06870 R31 2.06366 -0.00000 -0.00014 -0.00000 -0.00015 2.06351 A1 2.12463 0.00002 -0.00003 0.00004 0.00000 2.12463 A2 2.10236 0.00002 -0.00001 0.00008 0.00007 2.10243 A3 2.05619 -0.00003 0.00004 -0.00011 -0.00007 2.05612 A4 2.12632 0.00002 -0.00009 0.00003 -0.00007 2.12625 A5 2.03199 -0.00002 0.00009 -0.00006 0.00003 2.03203 A6 2.12487 0.00001 -0.00000 0.00003 0.00003 2.12490 A7 2.12354 0.00002 -0.00006 0.00003 -0.00003 2.12351 A8 2.12359 0.00000 -0.00004 0.00003 -0.00002 2.12357 A9 2.03606 -0.00002 0.00010 -0.00005 0.00005 2.03610 A10 2.12424 0.00001 -0.00005 0.00003 -0.00002 2.12422 A11 2.10089 0.00002 0.00002 0.00008 0.00010 2.10099 A12 2.05806 -0.00003 0.00003 -0.00011 -0.00008 2.05798 A13 2.11158 0.00001 -0.00002 0.00002 0.00001 2.11159 A14 2.07022 -0.00002 0.00007 -0.00006 0.00001 2.07023 A15 2.10139 0.00001 -0.00006 0.00004 -0.00002 2.10137 A16 2.05730 -0.00003 0.00004 -0.00006 -0.00002 2.05728 A17 2.14842 0.00001 -0.00006 0.00003 -0.00002 2.14839 A18 2.07746 0.00002 0.00002 0.00003 0.00005 2.07751 A19 2.11211 0.00001 -0.00003 0.00003 -0.00000 2.11211 A20 2.06617 0.00001 -0.00008 0.00005 -0.00003 2.06614 A21 2.10490 -0.00002 0.00011 -0.00007 0.00003 2.10493 A22 2.12508 0.00001 -0.00004 0.00003 -0.00001 2.12507 A23 2.09935 0.00002 0.00001 0.00008 0.00009 2.09944 A24 2.05875 -0.00003 0.00003 -0.00011 -0.00008 2.05867 A25 2.10676 0.00001 0.00000 0.00001 0.00001 2.10677 A26 2.07588 -0.00002 0.00006 -0.00003 0.00002 2.07590 A27 2.10055 0.00001 -0.00006 0.00003 -0.00003 2.10052 A28 1.93774 -0.00003 0.00057 -0.00019 0.00038 1.93812 A29 1.89724 0.00000 -0.00008 0.00002 -0.00006 1.89718 A30 1.93521 0.00002 -0.00051 0.00017 -0.00034 1.93487 A31 1.91000 -0.00000 0.00031 -0.00010 0.00020 1.91020 A32 1.87478 0.00000 0.00001 0.00000 0.00001 1.87479 A33 1.90862 0.00000 -0.00030 0.00011 -0.00019 1.90843 A34 2.11968 0.00001 -0.00003 0.00003 -0.00000 2.11968 A35 2.07793 -0.00002 0.00005 -0.00006 -0.00001 2.07792 A36 2.08558 0.00001 -0.00002 0.00003 0.00001 2.08559 A37 2.04580 -0.00004 0.00003 -0.00007 -0.00004 2.04576 A38 2.12107 0.00001 -0.00031 0.00002 -0.00029 2.12078 A39 2.11619 0.00002 0.00027 0.00005 0.00031 2.11650 A40 2.11972 0.00001 -0.00001 0.00003 0.00002 2.11974 A41 2.08590 0.00000 -0.00006 0.00003 -0.00003 2.08588 A42 2.07756 -0.00002 0.00006 -0.00006 0.00001 2.07757 A43 2.12453 0.00002 -0.00005 0.00003 -0.00002 2.12452 A44 2.10182 0.00002 0.00005 0.00008 0.00012 2.10194 A45 2.05683 -0.00003 0.00000 -0.00011 -0.00011 2.05672 A46 1.94462 -0.00000 0.00002 -0.00000 0.00001 1.94464 A47 1.93723 -0.00000 -0.00016 -0.00000 -0.00016 1.93707 A48 1.94420 -0.00000 0.00009 -0.00000 0.00008 1.94428 A49 1.87583 -0.00000 -0.00032 -0.00001 -0.00033 1.87550 A50 1.88718 0.00000 0.00015 0.00001 0.00016 1.88734 A51 1.87160 0.00000 0.00023 0.00001 0.00024 1.87184 D1 -3.14001 -0.00001 0.00060 -0.00000 0.00059 -3.13942 D2 -0.00236 0.00001 -0.00040 0.00001 -0.00039 -0.00275 D3 -0.00161 -0.00001 0.00103 -0.00002 0.00101 -0.00059 D4 3.13604 0.00001 0.00003 -0.00001 0.00003 3.13607 D5 -0.00147 0.00000 0.00009 0.00005 0.00014 -0.00133 D6 3.13787 0.00000 -0.00013 0.00004 -0.00008 3.13779 D7 -3.13996 -0.00000 -0.00033 0.00006 -0.00027 -3.14022 D8 -0.00061 -0.00000 -0.00055 0.00006 -0.00049 -0.00111 D9 0.00000 0.00004 -0.00000 0.00000 -0.00000 0.00000 D10 -3.14004 0.00002 0.00085 -0.00003 0.00082 -3.13922 D11 -3.13744 0.00002 0.00105 -0.00001 0.00104 -3.13640 D12 0.00571 0.00001 0.00190 -0.00004 0.00186 0.00757 D13 0.00241 -0.00001 0.00045 -0.00006 0.00039 0.00280 D14 -3.13521 -0.00001 0.00080 -0.00014 0.00065 -3.13455 D15 3.14006 0.00000 -0.00054 -0.00005 -0.00059 3.13947 D16 0.00244 0.00001 -0.00020 -0.00013 -0.00033 0.00211 D17 -3.14083 -0.00001 0.00039 0.00002 0.00041 -3.14043 D18 0.00106 -0.00001 0.00090 -0.00003 0.00087 0.00193 D19 -0.00072 0.00001 -0.00042 0.00005 -0.00037 -0.00110 D20 3.14117 0.00001 0.00009 0.00000 0.00009 3.14126 D21 3.14052 0.00001 -0.00047 0.00001 -0.00046 3.14006 D22 -0.00043 0.00001 -0.00023 -0.00008 -0.00031 -0.00074 D23 0.00041 -0.00001 0.00034 -0.00002 0.00032 0.00073 D24 -3.14054 -0.00001 0.00058 -0.00011 0.00047 -3.14007 D25 0.00052 -0.00000 0.00026 -0.00004 0.00023 0.00074 D26 -3.14156 0.00000 -0.00002 0.00003 0.00001 -3.14155 D27 -3.14137 -0.00000 -0.00023 0.00001 -0.00022 3.14159 D28 -0.00026 0.00000 -0.00052 0.00008 -0.00044 -0.00070 D29 0.00004 -0.00000 -0.00001 0.00000 -0.00001 0.00003 D30 3.14072 0.00000 -0.00026 0.00015 -0.00011 3.14061 D31 -3.14107 -0.00001 0.00028 -0.00007 0.00021 -3.14086 D32 -0.00039 0.00000 0.00003 0.00008 0.00011 -0.00028 D33 -0.00035 0.00000 -0.00007 0.00003 -0.00004 -0.00039 D34 3.14117 -0.00000 -0.00018 0.00001 -0.00017 3.14100 D35 -3.14107 -0.00000 0.00017 -0.00012 0.00005 -3.14101 D36 0.00045 -0.00001 0.00006 -0.00013 -0.00007 0.00038 D37 -3.13578 -0.00001 0.00207 -0.00099 0.00108 -3.13471 D38 0.00527 -0.00001 0.00173 -0.00091 0.00082 0.00609 D39 0.00489 -0.00001 0.00181 -0.00084 0.00097 0.00586 D40 -3.13725 -0.00001 0.00147 -0.00076 0.00072 -3.13653 D41 0.00012 0.00000 -0.00010 -0.00002 -0.00012 -0.00000 D42 3.14109 0.00000 -0.00034 0.00007 -0.00027 3.14082 D43 -3.14140 0.00001 0.00001 -0.00000 0.00001 -3.14139 D44 -0.00043 0.00000 -0.00023 0.00009 -0.00014 -0.00057 D45 1.02996 0.00002 -0.00471 0.00173 -0.00298 1.02698 D46 3.13184 -0.00000 -0.00403 0.00149 -0.00253 3.12930 D47 -1.05273 0.00002 -0.00475 0.00174 -0.00301 -1.05574 D48 -2.11218 0.00002 -0.00505 0.00181 -0.00323 -2.11541 D49 -0.01030 -0.00000 -0.00436 0.00158 -0.00279 -0.01309 D50 2.08832 0.00002 -0.00509 0.00183 -0.00327 2.08505 D51 0.00517 -0.00000 0.00018 -0.00005 0.00013 0.00529 D52 -3.11930 -0.00000 0.00074 -0.00006 0.00069 -3.11861 D53 -3.13417 -0.00001 0.00040 -0.00005 0.00035 -3.13382 D54 0.02455 -0.00000 0.00097 -0.00005 0.00091 0.02546 D55 -0.00512 0.00000 -0.00013 0.00000 -0.00013 -0.00524 D56 3.13422 -0.00000 -0.00026 -0.00001 -0.00026 3.13396 D57 3.11940 -0.00000 -0.00070 0.00001 -0.00069 3.11871 D58 -0.02445 -0.00000 -0.00083 -0.00000 -0.00083 -0.02527 D59 -0.37842 -0.00001 -0.01992 -0.00045 -0.02037 -0.39879 D60 1.71146 -0.00001 -0.02042 -0.00047 -0.02089 1.69057 D61 -2.48747 -0.00001 -0.02018 -0.00046 -0.02064 -2.50811 D62 2.78099 -0.00000 -0.01933 -0.00046 -0.01979 2.76120 D63 -1.41232 -0.00001 -0.01983 -0.00048 -0.02030 -1.43262 D64 0.67194 -0.00001 -0.01959 -0.00046 -0.02005 0.65189 D65 0.00137 0.00001 -0.00020 0.00006 -0.00014 0.00123 D66 3.13909 0.00001 -0.00053 0.00014 -0.00040 3.13869 D67 -3.13798 0.00001 -0.00007 0.00006 -0.00000 -3.13798 D68 -0.00026 0.00001 -0.00040 0.00015 -0.00026 -0.00052 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.032393 0.001800 NO RMS Displacement 0.005336 0.001200 NO Predicted change in Energy=-2.776392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017715 -0.003361 -0.003543 2 6 0 -0.004710 0.001692 1.398462 3 6 0 1.266894 0.002846 2.171417 4 6 0 2.516687 -0.001073 1.533571 5 6 0 3.701982 -0.001377 2.252914 6 6 0 3.695446 0.001346 3.649773 7 6 0 2.456453 0.004349 4.297650 8 6 0 1.276172 0.005074 3.577775 9 1 0 0.346492 0.006692 4.129053 10 1 0 2.441794 0.005909 5.380041 11 6 0 4.943437 -0.000082 4.471488 12 8 0 4.887101 -0.004795 5.687166 13 6 0 6.286153 0.003377 3.766623 14 1 0 6.387558 0.878426 3.119616 15 1 0 7.073832 0.014409 4.516781 16 1 0 6.397764 -0.883611 3.137327 17 1 0 4.638287 -0.004438 1.709469 18 1 0 2.579645 -0.003258 0.454617 19 6 0 -1.204777 -0.001859 -0.722498 20 6 0 -2.443403 0.003182 -0.081828 21 6 0 -2.440065 0.013226 1.313715 22 6 0 -1.255330 0.011801 2.034510 23 1 0 -1.320812 0.022720 3.113514 24 1 0 -3.382852 0.024621 1.850307 25 6 0 -3.732604 -0.024691 -0.860371 26 1 0 -3.592637 0.347693 -1.876491 27 1 0 -4.123412 -1.044520 -0.935251 28 1 0 -4.502022 0.582367 -0.378853 29 1 0 -1.164163 -0.002334 -1.806460 30 1 0 0.909113 -0.006017 -0.560246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402074 0.000000 3 C 2.526007 1.488099 0.000000 4 C 2.964104 2.525015 1.403155 0.000000 5 C 4.350603 3.803901 2.436455 1.386499 0.000000 6 C 5.209060 4.331230 2.843132 2.422352 1.396877 7 C 4.962038 3.802975 2.436374 2.764740 2.394227 8 C 3.807893 2.527860 1.406390 2.391168 2.764028 9 H 4.148626 2.753089 2.163214 3.383243 3.844382 10 H 5.918804 4.673154 3.416967 3.847205 3.371505 11 C 6.681238 5.824745 4.336738 3.810574 2.542299 12 O 7.512749 6.505601 5.046429 4.782388 3.632989 13 C 7.345267 6.721841 5.266654 4.381257 2.994875 14 H 7.180473 6.677733 5.280807 4.274658 2.955934 15 H 8.409737 7.734975 6.262698 5.446775 4.061369 16 H 7.197101 6.693212 5.295716 4.291115 2.971155 17 H 4.961126 4.653406 3.402902 2.128883 1.082594 18 H 2.637459 2.751319 2.161193 1.080792 2.119791 19 C 1.387809 2.436933 3.805775 4.351912 5.738410 20 C 2.426959 2.852802 4.340900 5.216514 6.573948 21 C 2.757394 2.436856 3.804906 4.961646 6.213457 22 C 2.384446 1.403107 2.525952 3.805156 4.962137 23 H 3.378577 2.161937 2.753936 4.150082 5.096045 24 H 3.842094 3.408303 4.660871 5.908091 7.096311 25 C 3.812481 4.358924 5.847006 6.692171 8.060158 26 H 4.051079 4.870139 6.333998 7.005284 8.389595 27 H 4.336916 4.848142 6.309023 7.160641 8.514067 28 H 4.537945 4.870508 6.334045 7.297948 8.635545 29 H 2.136552 3.408206 4.661928 4.970358 6.337024 30 H 1.081174 2.161405 2.755009 2.639770 3.964090 6 7 8 9 10 6 C 0.000000 7 C 1.398162 0.000000 8 C 2.420348 1.382491 0.000000 9 H 3.383080 2.116687 1.080840 0.000000 10 H 2.136700 1.082491 2.146355 2.440341 0.000000 11 C 1.494222 2.493056 3.774597 4.609686 2.661525 12 O 2.360307 2.799802 4.181918 4.800519 2.464542 13 C 2.593342 3.866341 5.013539 5.950709 4.169198 14 H 2.880591 4.195875 5.205662 6.186547 4.630320 15 H 3.487889 4.622587 5.873217 6.738509 4.711800 16 H 2.889338 4.203422 5.216748 6.196294 4.633650 17 H 2.157259 3.385138 3.846359 4.926867 4.277591 18 H 3.384384 3.845015 3.384262 4.299832 4.927361 19 C 6.567263 6.213415 4.964625 5.093531 7.109045 20 C 7.184031 6.571788 5.218039 5.051241 7.327835 21 C 6.565196 5.734094 4.351603 3.961196 6.353551 22 C 5.207625 4.347319 2.964829 2.636848 4.986114 23 H 5.044886 3.958566 2.638214 1.952301 4.392566 24 H 7.303486 6.331459 4.969007 4.370470 6.810717 25 C 8.690110 8.056702 6.692224 6.444716 8.778774 26 H 9.152907 8.650398 7.319270 7.190242 9.443963 27 H 9.124189 8.472190 7.115094 6.836100 9.169965 28 H 9.152371 8.403818 7.026785 6.645353 9.039566 29 H 7.306592 7.097116 5.911453 6.124743 8.040447 30 H 5.048561 5.098384 4.154284 4.722948 6.134840 11 12 13 14 15 11 C 0.000000 12 O 1.216992 0.000000 13 C 1.516487 2.376110 0.000000 14 H 2.164445 3.102220 1.092984 0.000000 15 H 2.130926 2.480315 1.087794 1.780328 0.000000 16 H 2.162332 3.091295 1.093260 1.762156 1.779438 17 H 2.778828 3.985472 2.635793 2.414107 3.716616 18 H 4.660770 5.718735 4.970677 4.730728 6.057987 19 C 8.048480 8.842782 8.733056 8.554548 9.797228 20 C 8.677447 9.328325 9.540215 9.434042 10.570008 21 C 8.030430 8.533157 9.064421 9.051894 10.038619 22 C 6.660608 7.146441 7.737845 7.768026 8.691180 23 H 6.409791 6.720315 7.634975 7.755723 8.511127 24 H 8.729162 9.116714 9.857097 9.889440 10.791312 25 C 10.183468 10.824508 11.035640 10.912085 12.070392 26 H 10.643418 11.368339 11.382170 11.173498 12.440200 27 H 10.608083 11.230619 11.470168 11.428918 12.498970 28 H 10.633991 11.193614 11.571730 11.441586 12.581344 29 H 8.758733 9.631834 9.304111 9.059274 10.384999 30 H 6.449353 7.406386 6.901771 6.658602 7.986262 16 17 18 19 20 16 H 0.000000 17 H 2.430531 0.000000 18 H 4.748683 2.410947 0.000000 19 C 8.571718 6.328971 3.963262 0.000000 20 C 9.450692 7.304734 5.051616 1.394518 0.000000 21 C 9.068467 7.089429 5.092721 2.381665 1.395583 22 C 7.783817 5.902596 4.147689 2.757506 2.427031 23 H 7.771642 6.122332 4.720591 3.837846 3.386857 24 H 9.906652 8.022428 6.123732 3.371060 2.148527 25 C 10.924454 8.756501 6.447801 2.531688 1.506303 26 H 11.245559 8.985056 6.607140 2.675026 2.158760 27 H 11.283037 9.211064 6.924373 3.106580 2.156025 28 H 11.546340 9.394184 7.154554 3.366191 2.159073 29 H 9.077467 6.784555 4.373622 1.084722 2.147287 30 H 6.675890 4.365587 1.954644 2.120111 3.386492 21 22 23 24 25 21 C 0.000000 22 C 1.386776 0.000000 23 H 2.119456 1.081044 0.000000 24 H 1.084854 2.135520 2.418202 0.000000 25 C 2.529574 3.810323 4.648737 2.733594 0.000000 26 H 3.408476 4.568563 5.492445 3.746654 1.091220 27 H 3.001722 4.261596 5.038459 3.074220 1.094710 28 H 2.727705 4.085448 4.757093 2.555930 1.091963 29 H 3.371003 3.842078 4.922531 4.277295 2.737238 30 H 3.837850 3.379037 4.297663 4.922669 4.651447 26 27 28 29 30 26 H 0.000000 27 H 1.762360 0.000000 28 H 1.767759 1.760592 0.000000 29 H 2.454569 3.256119 3.677124 0.000000 30 H 4.703548 5.152226 5.446053 2.418995 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2433731 0.2019217 0.1856752 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3158087068 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000102 -0.000784 0.000115 Rot= 1.000000 0.000173 -0.000008 0.000120 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456375381 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0043 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 0.000000716 -0.000086978 0.000018574 2 6 0.000078154 0.000189441 0.000058076 3 6 -0.000078664 -0.000184387 -0.000047315 4 6 -0.000031546 0.000090087 0.000003899 5 6 0.000020262 -0.000005387 0.000030984 6 6 0.000037522 -0.000027943 0.000007406 7 6 0.000046542 0.000000391 0.000006482 8 6 -0.000015938 0.000009174 -0.000032176 9 1 0.000004344 0.000007813 0.000011998 10 1 -0.000019786 -0.000009113 0.000000829 11 6 -0.000002919 0.000026836 0.000031079 12 8 -0.000004023 0.000035887 -0.000025925 13 6 -0.000011160 -0.000112408 0.000001640 14 1 -0.000003594 0.000034249 0.000017040 15 1 0.000005830 0.000010008 -0.000002113 16 1 -0.000002428 0.000030733 -0.000016326 17 1 -0.000002855 0.000009417 -0.000014467 18 1 0.000016431 -0.000006748 0.000004434 19 6 -0.000022750 0.000005720 -0.000000464 20 6 -0.000051326 -0.000007404 -0.000010566 21 6 -0.000015470 0.000000166 -0.000036383 22 6 0.000039697 -0.000006368 -0.000007076 23 1 -0.000012428 -0.000012976 0.000002195 24 1 0.000001757 0.000010713 0.000011902 25 6 0.000019427 0.000003681 0.000014342 26 1 -0.000000854 0.000005622 -0.000003486 27 1 0.000003499 -0.000001563 -0.000008462 28 1 -0.000000009 -0.000004406 0.000002675 29 1 0.000011830 -0.000012502 -0.000005985 30 1 -0.000010260 0.000008244 -0.000012813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189441 RMS 0.000039617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069450 RMS 0.000016855 Search for a local minimum. Step number 13 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.20D-07 DEPred=-2.78D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 5.05D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00008 0.00373 0.00792 0.01517 0.01682 Eigenvalues --- 0.01746 0.01815 0.02022 0.02070 0.02098 Eigenvalues --- 0.02121 0.02149 0.02153 0.02173 0.02177 Eigenvalues --- 0.02187 0.02202 0.02204 0.02218 0.02322 Eigenvalues --- 0.02427 0.03611 0.07078 0.07171 0.07178 Eigenvalues --- 0.07639 0.14941 0.15989 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16012 0.16016 0.16151 0.16234 0.17110 Eigenvalues --- 0.22002 0.22012 0.22948 0.23204 0.24023 Eigenvalues --- 0.24929 0.24992 0.25000 0.25041 0.25443 Eigenvalues --- 0.27358 0.30891 0.31733 0.33201 0.34249 Eigenvalues --- 0.34412 0.34480 0.34506 0.34652 0.34935 Eigenvalues --- 0.35057 0.35275 0.35376 0.35430 0.35587 Eigenvalues --- 0.35594 0.35654 0.35683 0.37775 0.40954 Eigenvalues --- 0.42018 0.42236 0.44337 0.45332 0.45658 Eigenvalues --- 0.45850 0.46556 0.46694 0.47972 0.49168 Eigenvalues --- 0.51522 0.54366 0.967791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 8.36D-05 Eigenvector: D60 D61 D59 D63 D64 1 0.41222 0.40733 0.40243 0.40171 0.39683 D62 D50 D48 D47 D45 1 0.39193 0.07034 0.06999 0.06607 0.06573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.73390275D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.29403 -1.29403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00697607 RMS(Int)= 0.00008094 Iteration 2 RMS(Cart)= 0.00008374 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64954 0.00001 0.00010 0.00001 0.00011 2.64964 R2 2.62258 0.00003 -0.00017 0.00002 -0.00016 2.62242 R3 2.04312 -0.00000 0.00003 0.00000 0.00003 2.04316 R4 2.81210 -0.00005 -0.00012 -0.00007 -0.00019 2.81191 R5 2.65149 -0.00000 -0.00027 -0.00000 -0.00027 2.65121 R6 2.65158 0.00001 -0.00010 0.00000 -0.00010 2.65148 R7 2.65769 -0.00000 -0.00007 0.00000 -0.00006 2.65763 R8 2.62010 0.00004 0.00004 0.00003 0.00007 2.62017 R9 2.04240 -0.00000 0.00003 -0.00000 0.00003 2.04243 R10 2.63972 -0.00000 0.00001 -0.00000 0.00001 2.63972 R11 2.04581 0.00000 0.00000 0.00000 0.00001 2.04581 R12 2.64214 -0.00000 0.00004 -0.00000 0.00004 2.64218 R13 2.82367 -0.00001 -0.00006 -0.00001 -0.00007 2.82360 R14 2.61253 0.00004 0.00000 0.00003 0.00003 2.61256 R15 2.04561 0.00000 -0.00000 -0.00000 -0.00000 2.04561 R16 2.04249 0.00000 0.00003 -0.00000 0.00003 2.04252 R17 2.29978 -0.00003 0.00002 -0.00001 0.00001 2.29979 R18 2.86575 -0.00001 -0.00001 -0.00001 -0.00003 2.86572 R19 2.06544 0.00002 -0.00008 0.00004 -0.00005 2.06540 R20 2.05563 0.00000 0.00000 0.00000 0.00001 2.05564 R21 2.06596 -0.00002 0.00007 -0.00004 0.00003 2.06599 R22 2.63526 0.00000 0.00024 0.00001 0.00024 2.63550 R23 2.04983 0.00001 0.00002 0.00001 0.00003 2.04985 R24 2.63727 -0.00001 -0.00017 -0.00001 -0.00018 2.63709 R25 2.84650 -0.00002 -0.00000 -0.00003 -0.00003 2.84647 R26 2.62063 0.00004 0.00022 0.00003 0.00025 2.62088 R27 2.05008 0.00000 -0.00004 0.00000 -0.00003 2.05004 R28 2.04288 0.00000 0.00003 0.00000 0.00003 2.04290 R29 2.06211 0.00000 0.00011 0.00001 0.00011 2.06222 R30 2.06870 0.00000 0.00007 -0.00001 0.00006 2.06876 R31 2.06351 -0.00000 -0.00019 -0.00000 -0.00019 2.06332 A1 2.12463 0.00002 0.00000 0.00004 0.00004 2.12468 A2 2.10243 0.00001 0.00008 0.00005 0.00013 2.10256 A3 2.05612 -0.00003 -0.00009 -0.00009 -0.00017 2.05595 A4 2.12625 0.00003 -0.00009 0.00004 -0.00005 2.12620 A5 2.03203 -0.00004 0.00004 -0.00007 -0.00003 2.03200 A6 2.12490 0.00000 0.00004 0.00003 0.00007 2.12497 A7 2.12351 0.00003 -0.00004 0.00004 -0.00001 2.12350 A8 2.12357 0.00000 -0.00002 0.00003 0.00001 2.12358 A9 2.03610 -0.00003 0.00006 -0.00007 -0.00000 2.03610 A10 2.12422 0.00002 -0.00003 0.00004 0.00001 2.12423 A11 2.10099 0.00001 0.00013 0.00005 0.00018 2.10117 A12 2.05798 -0.00003 -0.00010 -0.00009 -0.00019 2.05779 A13 2.11159 0.00001 0.00001 0.00002 0.00003 2.11162 A14 2.07023 -0.00002 0.00002 -0.00006 -0.00004 2.07019 A15 2.10137 0.00001 -0.00003 0.00003 0.00001 2.10138 A16 2.05728 -0.00003 -0.00003 -0.00005 -0.00008 2.05720 A17 2.14839 0.00002 -0.00003 0.00003 0.00000 2.14839 A18 2.07751 0.00001 0.00006 0.00002 0.00008 2.07759 A19 2.11211 0.00001 -0.00001 0.00002 0.00002 2.11213 A20 2.06614 0.00001 -0.00004 0.00005 0.00001 2.06615 A21 2.10493 -0.00003 0.00004 -0.00007 -0.00003 2.10491 A22 2.12507 0.00002 -0.00001 0.00004 0.00002 2.12510 A23 2.09944 0.00000 0.00012 0.00005 0.00017 2.09961 A24 2.05867 -0.00002 -0.00010 -0.00009 -0.00019 2.05848 A25 2.10677 0.00000 0.00001 0.00001 0.00002 2.10679 A26 2.07590 -0.00002 0.00003 -0.00004 -0.00001 2.07589 A27 2.10052 0.00002 -0.00004 0.00003 -0.00001 2.10051 A28 1.93812 -0.00004 0.00049 -0.00026 0.00023 1.93835 A29 1.89718 0.00001 -0.00008 0.00003 -0.00005 1.89713 A30 1.93487 0.00003 -0.00044 0.00023 -0.00021 1.93466 A31 1.91020 -0.00001 0.00026 -0.00014 0.00012 1.91033 A32 1.87479 0.00000 0.00001 -0.00000 0.00001 1.87480 A33 1.90843 0.00001 -0.00024 0.00014 -0.00010 1.90833 A34 2.11968 0.00001 -0.00001 0.00002 0.00002 2.11969 A35 2.07792 -0.00002 -0.00001 -0.00005 -0.00007 2.07785 A36 2.08559 0.00001 0.00002 0.00003 0.00005 2.08564 A37 2.04576 -0.00003 -0.00005 -0.00006 -0.00010 2.04566 A38 2.12078 0.00001 -0.00037 0.00001 -0.00036 2.12042 A39 2.11650 0.00002 0.00041 0.00005 0.00045 2.11696 A40 2.11974 0.00001 0.00002 0.00002 0.00005 2.11979 A41 2.08588 0.00001 -0.00003 0.00003 -0.00001 2.08587 A42 2.07757 -0.00002 0.00001 -0.00005 -0.00004 2.07753 A43 2.12452 0.00002 -0.00002 0.00004 0.00002 2.12453 A44 2.10194 0.00000 0.00016 0.00005 0.00021 2.10215 A45 2.05672 -0.00002 -0.00014 -0.00008 -0.00022 2.05649 A46 1.94464 0.00000 0.00002 -0.00000 0.00001 1.94465 A47 1.93707 0.00000 -0.00021 0.00001 -0.00019 1.93687 A48 1.94428 -0.00000 0.00011 -0.00001 0.00010 1.94438 A49 1.87550 -0.00000 -0.00043 -0.00001 -0.00043 1.87506 A50 1.88734 0.00000 0.00020 -0.00001 0.00019 1.88753 A51 1.87184 0.00000 0.00031 0.00001 0.00033 1.87217 D1 -3.13942 -0.00002 0.00077 -0.00009 0.00068 -3.13874 D2 -0.00275 0.00001 -0.00051 0.00007 -0.00043 -0.00319 D3 -0.00059 -0.00002 0.00131 -0.00015 0.00116 0.00056 D4 3.13607 0.00001 0.00004 0.00001 0.00005 3.13612 D5 -0.00133 -0.00000 0.00018 0.00001 0.00019 -0.00114 D6 3.13779 0.00000 -0.00011 0.00005 -0.00006 3.13773 D7 -3.14022 -0.00000 -0.00035 0.00007 -0.00028 -3.14050 D8 -0.00111 0.00000 -0.00064 0.00011 -0.00053 -0.00163 D9 0.00000 0.00007 -0.00000 0.00000 -0.00000 0.00000 D10 -3.13922 0.00004 0.00106 -0.00014 0.00092 -3.13829 D11 -3.13640 0.00003 0.00134 -0.00017 0.00117 -3.13523 D12 0.00757 0.00000 0.00240 -0.00031 0.00209 0.00966 D13 0.00280 -0.00002 0.00051 -0.00012 0.00039 0.00319 D14 -3.13455 -0.00002 0.00085 -0.00021 0.00064 -3.13392 D15 3.13947 0.00002 -0.00077 0.00005 -0.00072 3.13875 D16 0.00211 0.00002 -0.00043 -0.00004 -0.00047 0.00164 D17 -3.14043 -0.00002 0.00053 -0.00003 0.00050 -3.13993 D18 0.00193 -0.00002 0.00112 -0.00012 0.00100 0.00293 D19 -0.00110 0.00002 -0.00048 0.00010 -0.00038 -0.00148 D20 3.14126 0.00001 0.00011 0.00001 0.00012 3.14138 D21 3.14006 0.00002 -0.00060 0.00007 -0.00052 3.13954 D22 -0.00074 0.00002 -0.00040 -0.00001 -0.00041 -0.00115 D23 0.00073 -0.00002 0.00041 -0.00006 0.00036 0.00109 D24 -3.14007 -0.00002 0.00061 -0.00014 0.00047 -3.13960 D25 0.00074 -0.00001 0.00029 -0.00008 0.00021 0.00095 D26 -3.14155 0.00000 0.00001 0.00004 0.00005 -3.14150 D27 3.14159 -0.00000 -0.00029 0.00001 -0.00028 3.14131 D28 -0.00070 0.00000 -0.00057 0.00012 -0.00044 -0.00114 D29 0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00003 D30 3.14061 0.00000 -0.00014 0.00017 0.00003 3.14064 D31 -3.14086 -0.00001 0.00027 -0.00011 0.00016 -3.14069 D32 -0.00028 -0.00000 0.00014 0.00006 0.00020 -0.00008 D33 -0.00039 0.00000 -0.00006 0.00004 -0.00002 -0.00041 D34 3.14100 0.00000 -0.00022 0.00003 -0.00019 3.14081 D35 -3.14101 -0.00000 0.00007 -0.00012 -0.00005 -3.14106 D36 0.00038 -0.00000 -0.00009 -0.00013 -0.00022 0.00016 D37 -3.13471 -0.00002 0.00139 -0.00120 0.00020 -3.13451 D38 0.00609 -0.00001 0.00106 -0.00105 0.00001 0.00609 D39 0.00586 -0.00001 0.00126 -0.00103 0.00023 0.00609 D40 -3.13653 -0.00001 0.00093 -0.00089 0.00004 -3.13649 D41 -0.00000 0.00001 -0.00016 -0.00001 -0.00016 -0.00017 D42 3.14082 0.00001 -0.00035 0.00007 -0.00027 3.14054 D43 -3.14139 0.00001 0.00001 -0.00000 0.00001 -3.14138 D44 -0.00057 0.00001 -0.00018 0.00008 -0.00010 -0.00067 D45 1.02698 0.00002 -0.00385 0.00225 -0.00160 1.02537 D46 3.12930 -0.00000 -0.00328 0.00194 -0.00134 3.12796 D47 -1.05574 0.00003 -0.00390 0.00227 -0.00163 -1.05737 D48 -2.11541 0.00002 -0.00418 0.00239 -0.00179 -2.11721 D49 -0.01309 -0.00000 -0.00361 0.00208 -0.00153 -0.01462 D50 2.08505 0.00003 -0.00423 0.00241 -0.00182 2.08323 D51 0.00529 -0.00000 0.00016 -0.00006 0.00011 0.00540 D52 -3.11861 -0.00000 0.00089 -0.00011 0.00078 -3.11784 D53 -3.13382 -0.00001 0.00045 -0.00009 0.00036 -3.13346 D54 0.02546 -0.00001 0.00118 -0.00015 0.00103 0.02649 D55 -0.00524 0.00000 -0.00016 0.00001 -0.00015 -0.00539 D56 3.13396 0.00000 -0.00034 0.00001 -0.00033 3.13363 D57 3.11871 0.00000 -0.00090 0.00007 -0.00083 3.11788 D58 -0.02527 0.00000 -0.00107 0.00006 -0.00101 -0.02628 D59 -0.39879 -0.00001 -0.02636 -0.00035 -0.02671 -0.42551 D60 1.69057 -0.00001 -0.02703 -0.00035 -0.02738 1.66319 D61 -2.50811 -0.00001 -0.02671 -0.00033 -0.02704 -2.53514 D62 2.76120 -0.00000 -0.02560 -0.00041 -0.02601 2.73519 D63 -1.43262 -0.00001 -0.02627 -0.00041 -0.02668 -1.45930 D64 0.65189 -0.00000 -0.02595 -0.00039 -0.02633 0.62556 D65 0.00123 0.00001 -0.00018 0.00008 -0.00011 0.00112 D66 3.13869 0.00001 -0.00051 0.00017 -0.00035 3.13835 D67 -3.13798 0.00001 -0.00000 0.00008 0.00007 -3.13791 D68 -0.00052 0.00001 -0.00034 0.00017 -0.00017 -0.00069 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.042226 0.001800 NO RMS Displacement 0.006976 0.001200 NO Predicted change in Energy=-3.660614D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017842 -0.005440 -0.003274 2 6 0 -0.004817 0.001486 1.398778 3 6 0 1.266754 0.003296 2.171597 4 6 0 2.516451 -0.001850 1.533691 5 6 0 3.701834 -0.002131 2.252958 6 6 0 3.695456 0.001590 3.649819 7 6 0 2.456466 0.005571 4.297741 8 6 0 1.276137 0.006299 3.577918 9 1 0 0.346578 0.008435 4.129426 10 1 0 2.441832 0.007731 5.380131 11 6 0 4.943506 0.000267 4.471377 12 8 0 4.887329 -0.003763 5.687071 13 6 0 6.286128 0.002715 3.766356 14 1 0 6.387365 0.876327 3.117423 15 1 0 7.073857 0.015358 4.516440 16 1 0 6.397792 -0.885665 3.139009 17 1 0 4.638076 -0.006124 1.709402 18 1 0 2.579530 -0.004564 0.454728 19 6 0 -1.204807 -0.003749 -0.722226 20 6 0 -2.443573 0.003592 -0.081568 21 6 0 -2.440151 0.015873 1.313860 22 6 0 -1.255303 0.014212 2.034724 23 1 0 -1.321010 0.027274 3.113704 24 1 0 -3.382883 0.029409 1.850463 25 6 0 -3.732463 -0.025079 -0.860569 26 1 0 -3.597625 0.370038 -1.868831 27 1 0 -4.109387 -1.048353 -0.956992 28 1 0 -4.509749 0.561423 -0.366603 29 1 0 -1.164089 -0.005668 -1.806195 30 1 0 0.908918 -0.010197 -0.560112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402130 0.000000 3 C 2.525931 1.488001 0.000000 4 C 2.963936 2.524878 1.403102 0.000000 5 C 4.350469 3.803800 2.436445 1.386534 0.000000 6 C 5.209004 4.331190 2.843191 2.422409 1.396881 7 C 4.961961 3.802883 2.436372 2.764711 2.394189 8 C 3.807815 2.527750 1.406356 2.391090 2.763982 9 H 4.148759 2.753174 2.163295 3.383238 3.844345 10 H 5.918718 4.673040 3.416945 3.847176 3.371485 11 C 6.681131 5.824669 4.336762 3.810591 2.542271 12 O 7.512704 6.505580 5.046500 4.782429 3.632978 13 C 7.345081 6.721713 5.266628 4.381242 2.994825 14 H 7.179342 6.676757 5.279908 4.273567 2.954838 15 H 8.409545 7.734833 6.262658 5.446746 4.061305 16 H 7.197854 6.693941 5.296574 4.292200 2.972190 17 H 4.960931 4.653279 3.402870 2.128893 1.082598 18 H 2.637444 2.751385 2.161268 1.080808 2.119717 19 C 1.387725 2.436937 3.805637 4.351658 5.738192 20 C 2.427011 2.852886 4.340885 5.216410 6.573893 21 C 2.757332 2.436857 3.804868 4.961507 6.213389 22 C 2.384351 1.402962 2.525792 3.804921 4.961965 23 H 3.378590 2.161943 2.754026 4.150108 5.096146 24 H 3.842012 3.408244 4.660787 5.907916 7.096211 25 C 3.812316 4.358979 5.846966 6.691932 8.059984 26 H 4.054150 4.870459 6.334173 7.006952 8.391052 27 H 4.328739 4.847609 6.308481 7.155446 8.509614 28 H 4.542089 4.870782 6.334189 7.300403 8.637696 29 H 2.136447 3.408198 4.661749 4.970033 6.336713 30 H 1.081192 2.161550 2.755080 2.639743 3.964064 6 7 8 9 10 6 C 0.000000 7 C 1.398183 0.000000 8 C 2.420392 1.382505 0.000000 9 H 3.383054 2.116593 1.080854 0.000000 10 H 2.136724 1.082491 2.146349 2.440154 0.000000 11 C 1.494185 2.493100 3.774639 4.609637 2.661628 12 O 2.360293 2.799896 4.182025 4.800503 2.464711 13 C 2.593292 3.866354 5.013535 5.950639 4.169282 14 H 2.880101 4.195633 5.205156 6.186153 4.630501 15 H 3.487809 4.622578 5.873199 6.738406 4.711866 16 H 2.889770 4.203691 5.217240 6.196575 4.633617 17 H 2.157269 3.385123 3.846315 4.926833 4.277608 18 H 3.384366 3.844996 3.384268 4.299959 4.927343 19 C 6.567144 6.213298 4.964517 5.093669 7.108928 20 C 7.184075 6.571814 5.218055 5.051479 7.327848 21 C 6.565256 5.734153 4.351649 3.961480 6.353612 22 C 5.207562 4.347246 2.964742 2.637012 4.986040 23 H 5.045097 3.958754 2.638391 1.952663 4.392727 24 H 7.303516 6.331488 4.969015 4.370697 6.810751 25 C 8.690126 8.056795 6.692326 6.445133 8.778914 26 H 9.153157 8.649362 7.317987 7.187947 9.442126 27 H 9.123632 8.475459 7.119099 6.844273 9.175669 28 H 9.152620 8.401978 7.024521 6.641083 9.036371 29 H 7.306389 7.096941 5.911305 6.124860 8.040281 30 H 5.048609 5.098421 4.154325 4.723171 6.134870 11 12 13 14 15 11 C 0.000000 12 O 1.216998 0.000000 13 C 1.516474 2.376095 0.000000 14 H 2.164578 3.102862 1.092960 0.000000 15 H 2.130881 2.480252 1.087797 1.780390 0.000000 16 H 2.162181 3.090610 1.093275 1.762155 1.779388 17 H 2.778819 3.985471 2.635757 2.412728 3.716578 18 H 4.660673 5.718684 4.970493 4.729220 6.057795 19 C 8.048309 8.842692 8.732784 8.553275 9.796952 20 C 8.677457 9.328418 9.540137 9.432957 10.569924 21 C 8.030477 8.533306 9.064373 9.050871 10.038569 22 C 6.660533 7.146459 7.737691 7.766972 8.691019 23 H 6.410005 6.720613 7.635123 7.754995 8.511263 24 H 8.729193 9.116856 9.857035 9.888388 10.791249 25 C 10.183454 10.824641 11.035460 10.910906 12.070229 26 H 10.643584 11.367753 11.383270 11.172246 12.440981 27 H 10.607623 11.232793 11.466538 11.423093 12.496195 28 H 10.634143 11.192474 11.573438 11.444855 12.582616 29 H 8.758462 9.631650 9.303716 9.057836 10.384600 30 H 6.449333 7.406422 6.901658 6.657595 7.986145 16 17 18 19 20 16 H 0.000000 17 H 2.431866 0.000000 18 H 4.749824 2.410772 0.000000 19 C 8.572423 6.328673 3.963134 0.000000 20 C 9.451595 7.304617 5.051658 1.394646 0.000000 21 C 9.069354 7.089304 5.092713 2.381618 1.395486 22 C 7.784542 5.902386 4.147611 2.757471 2.427096 23 H 7.772644 6.122408 4.720739 3.837815 3.386809 24 H 9.907539 8.022278 6.123692 3.371030 2.148421 25 C 10.925169 8.756200 6.447611 2.531529 1.506287 26 H 11.250050 8.987325 6.610332 2.679552 2.158802 27 H 11.278498 9.204021 6.915494 3.095625 2.155897 28 H 11.548067 9.397585 7.159107 3.371725 2.159052 29 H 9.078077 6.784139 4.373380 1.084735 2.147441 30 H 6.676652 4.365470 1.954707 2.119942 3.386501 21 22 23 24 25 21 C 0.000000 22 C 1.386908 0.000000 23 H 2.119445 1.081058 0.000000 24 H 1.084836 2.135599 2.418079 0.000000 25 C 2.529800 3.810589 4.648945 2.734020 0.000000 26 H 3.405099 4.566271 5.488727 3.741028 1.091280 27 H 3.012589 4.269099 5.050009 3.093733 1.094742 28 H 2.721179 4.081328 4.750359 2.543275 1.091861 29 H 3.370985 3.842054 4.922511 4.277315 2.736994 30 H 3.837801 3.378997 4.297779 4.922601 4.651120 26 27 28 29 30 26 H 0.000000 27 H 1.762154 0.000000 28 H 1.767849 1.760747 0.000000 29 H 2.463164 3.237765 3.686118 0.000000 30 H 4.708105 5.139909 5.452169 2.418698 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2434227 0.2019241 0.1856778 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3216197021 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000124 -0.001264 0.000165 Rot= 1.000000 0.000289 -0.000010 0.000161 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456375928 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0043 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 -0.000022643 -0.000146330 -0.000060358 2 6 0.000064712 0.000308028 0.000056348 3 6 -0.000074836 -0.000300268 -0.000037039 4 6 0.000048542 0.000141683 -0.000006804 5 6 0.000010733 -0.000015486 0.000027761 6 6 0.000003905 -0.000018059 -0.000013837 7 6 0.000053208 -0.000004550 -0.000001249 8 6 0.000002756 0.000022335 0.000032900 9 1 -0.000001076 0.000008425 -0.000011190 10 1 -0.000018915 -0.000006065 0.000001394 11 6 0.000000939 0.000017559 0.000044461 12 8 -0.000007541 0.000041336 -0.000030172 13 6 -0.000004232 -0.000127581 0.000007954 14 1 -0.000001962 0.000041738 0.000017897 15 1 0.000007811 0.000013127 -0.000006328 16 1 -0.000002446 0.000034420 -0.000019562 17 1 -0.000004593 0.000014676 -0.000012244 18 1 -0.000004071 -0.000016999 0.000015262 19 6 -0.000019802 0.000021945 0.000006134 20 6 -0.000024275 -0.000018591 0.000017982 21 6 -0.000011800 -0.000001640 -0.000047560 22 6 -0.000024216 -0.000014194 0.000006809 23 1 0.000010127 -0.000014011 -0.000003546 24 1 -0.000000637 0.000009129 0.000010324 25 6 0.000030240 -0.000000203 0.000013472 26 1 -0.000003981 0.000007817 -0.000004922 27 1 -0.000000766 0.000000256 -0.000008453 28 1 -0.000003118 -0.000000528 0.000001647 29 1 0.000008379 -0.000019737 -0.000007835 30 1 -0.000010442 0.000021768 0.000010750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308028 RMS 0.000056636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101394 RMS 0.000019986 Search for a local minimum. Step number 14 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -5.47D-07 DEPred=-3.66D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 6.57D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00006 0.00265 0.00794 0.01515 0.01674 Eigenvalues --- 0.01756 0.01918 0.01995 0.02071 0.02097 Eigenvalues --- 0.02119 0.02148 0.02153 0.02174 0.02178 Eigenvalues --- 0.02188 0.02204 0.02204 0.02218 0.02377 Eigenvalues --- 0.02498 0.03614 0.07082 0.07170 0.07178 Eigenvalues --- 0.07422 0.14984 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16013 0.16017 0.16135 0.16234 0.18064 Eigenvalues --- 0.22003 0.22016 0.22948 0.23223 0.24034 Eigenvalues --- 0.24927 0.24961 0.25000 0.25111 0.25252 Eigenvalues --- 0.26587 0.30882 0.31695 0.33245 0.34250 Eigenvalues --- 0.34414 0.34446 0.34515 0.34653 0.34943 Eigenvalues --- 0.35056 0.35235 0.35375 0.35417 0.35586 Eigenvalues --- 0.35594 0.35654 0.35676 0.37791 0.40977 Eigenvalues --- 0.42019 0.42236 0.44353 0.45350 0.45659 Eigenvalues --- 0.45867 0.46552 0.46691 0.47973 0.50222 Eigenvalues --- 0.51583 0.57086 0.967611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.49D-05 Eigenvector: D60 D61 D63 D59 D64 1 0.41532 0.41012 0.40588 0.40564 0.40067 D62 D50 D48 D47 D45 1 0.39620 0.04446 0.04426 0.04157 0.04136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.43214115D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.77464 -2.00000 1.22536 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00520926 RMS(Int)= 0.00004427 Iteration 2 RMS(Cart)= 0.00004582 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64964 0.00005 -0.00001 0.00011 0.00011 2.64975 R2 2.62242 0.00001 0.00004 -0.00014 -0.00010 2.62232 R3 2.04316 -0.00001 -0.00000 0.00003 0.00002 2.04318 R4 2.81191 0.00001 -0.00003 -0.00017 -0.00020 2.81172 R5 2.65121 0.00002 0.00004 -0.00024 -0.00020 2.65102 R6 2.65148 0.00004 0.00002 -0.00008 -0.00006 2.65142 R7 2.65763 0.00003 0.00001 -0.00005 -0.00004 2.65759 R8 2.62017 0.00002 0.00001 0.00007 0.00008 2.62025 R9 2.04243 -0.00002 -0.00001 0.00002 0.00002 2.04245 R10 2.63972 -0.00001 -0.00000 0.00000 0.00000 2.63972 R11 2.04581 0.00000 0.00000 0.00001 0.00001 2.04582 R12 2.64218 -0.00001 -0.00001 0.00003 0.00002 2.64221 R13 2.82360 0.00000 -0.00000 -0.00006 -0.00006 2.82354 R14 2.61256 0.00002 0.00002 0.00003 0.00005 2.61261 R15 2.04561 0.00000 -0.00000 0.00000 -0.00000 2.04561 R16 2.04252 -0.00000 -0.00000 0.00002 0.00002 2.04254 R17 2.29979 -0.00003 -0.00001 0.00001 -0.00001 2.29979 R18 2.86572 0.00000 -0.00001 -0.00002 -0.00003 2.86569 R19 2.06540 0.00002 0.00004 0.00001 0.00005 2.06545 R20 2.05564 0.00000 0.00000 0.00000 0.00001 2.05565 R21 2.06599 -0.00002 -0.00004 -0.00002 -0.00006 2.06593 R22 2.63550 -0.00000 -0.00003 0.00022 0.00019 2.63568 R23 2.04985 0.00001 0.00000 0.00003 0.00003 2.04988 R24 2.63709 -0.00002 0.00002 -0.00018 -0.00015 2.63694 R25 2.84647 -0.00002 -0.00002 -0.00003 -0.00005 2.84642 R26 2.62088 0.00002 -0.00002 0.00024 0.00022 2.62110 R27 2.05004 0.00001 0.00001 -0.00003 -0.00002 2.05002 R28 2.04290 -0.00000 -0.00000 0.00002 0.00002 2.04292 R29 2.06222 0.00001 -0.00001 0.00011 0.00010 2.06232 R30 2.06876 0.00000 -0.00002 0.00004 0.00002 2.06879 R31 2.06332 0.00000 0.00003 -0.00016 -0.00013 2.06319 A1 2.12468 0.00001 0.00003 0.00004 0.00007 2.12474 A2 2.10256 -0.00001 0.00002 0.00009 0.00012 2.10268 A3 2.05595 -0.00000 -0.00005 -0.00013 -0.00019 2.05576 A4 2.12620 0.00005 0.00004 -0.00003 0.00001 2.12621 A5 2.03200 -0.00004 -0.00006 -0.00003 -0.00010 2.03191 A6 2.12497 -0.00001 0.00002 0.00006 0.00008 2.12506 A7 2.12350 0.00005 0.00004 0.00001 0.00004 2.12354 A8 2.12358 -0.00001 0.00003 0.00001 0.00003 2.12361 A9 2.03610 -0.00004 -0.00006 -0.00002 -0.00008 2.03602 A10 2.12423 0.00002 0.00003 0.00001 0.00005 2.12428 A11 2.10117 -0.00001 0.00002 0.00014 0.00015 2.10132 A12 2.05779 -0.00000 -0.00005 -0.00015 -0.00020 2.05759 A13 2.11162 0.00001 0.00002 0.00003 0.00005 2.11166 A14 2.07019 -0.00002 -0.00005 -0.00005 -0.00009 2.07009 A15 2.10138 0.00001 0.00003 0.00002 0.00005 2.10143 A16 2.05720 -0.00001 -0.00004 -0.00007 -0.00011 2.05709 A17 2.14839 0.00002 0.00003 0.00001 0.00004 2.14844 A18 2.07759 -0.00001 0.00000 0.00006 0.00007 2.07766 A19 2.11213 0.00001 0.00002 0.00002 0.00004 2.11217 A20 2.06615 0.00001 0.00004 0.00002 0.00006 2.06622 A21 2.10491 -0.00002 -0.00006 -0.00004 -0.00011 2.10480 A22 2.12510 0.00001 0.00003 0.00003 0.00006 2.12515 A23 2.09961 -0.00002 0.00002 0.00012 0.00014 2.09975 A24 2.05848 0.00000 -0.00005 -0.00015 -0.00020 2.05829 A25 2.10679 -0.00000 0.00000 0.00002 0.00002 2.10681 A26 2.07589 -0.00001 -0.00003 -0.00002 -0.00006 2.07583 A27 2.10051 0.00002 0.00003 0.00000 0.00003 2.10054 A28 1.93835 -0.00004 -0.00028 -0.00008 -0.00037 1.93798 A29 1.89713 0.00002 0.00004 -0.00002 0.00001 1.89715 A30 1.93466 0.00003 0.00025 0.00008 0.00033 1.93500 A31 1.91033 -0.00001 -0.00015 -0.00004 -0.00019 1.91013 A32 1.87480 0.00000 -0.00000 0.00000 0.00000 1.87480 A33 1.90833 0.00000 0.00015 0.00006 0.00021 1.90854 A34 2.11969 0.00001 0.00002 0.00002 0.00004 2.11973 A35 2.07785 -0.00001 -0.00004 -0.00007 -0.00010 2.07775 A36 2.08564 0.00000 0.00002 0.00005 0.00006 2.08570 A37 2.04566 -0.00000 -0.00003 -0.00009 -0.00013 2.04553 A38 2.12042 -0.00001 0.00007 -0.00034 -0.00027 2.12015 A39 2.11696 0.00001 -0.00003 0.00042 0.00039 2.11735 A40 2.11979 0.00001 0.00002 0.00005 0.00006 2.11985 A41 2.08587 0.00001 0.00003 -0.00000 0.00002 2.08589 A42 2.07753 -0.00001 -0.00004 -0.00004 -0.00008 2.07744 A43 2.12453 0.00002 0.00003 0.00002 0.00005 2.12459 A44 2.10215 -0.00002 0.00001 0.00016 0.00017 2.10232 A45 2.05649 0.00000 -0.00004 -0.00018 -0.00022 2.05627 A46 1.94465 0.00000 -0.00000 0.00001 0.00001 1.94466 A47 1.93687 0.00001 0.00005 -0.00014 -0.00009 1.93678 A48 1.94438 -0.00000 -0.00002 0.00007 0.00004 1.94442 A49 1.87506 -0.00000 0.00007 -0.00038 -0.00031 1.87475 A50 1.88753 -0.00000 -0.00004 0.00013 0.00009 1.88762 A51 1.87217 -0.00000 -0.00004 0.00031 0.00026 1.87243 D1 -3.13874 -0.00003 -0.00020 0.00050 0.00030 -3.13844 D2 -0.00319 0.00002 0.00014 -0.00031 -0.00017 -0.00336 D3 0.00056 -0.00004 -0.00035 0.00093 0.00058 0.00115 D4 3.13612 0.00001 0.00000 0.00011 0.00011 3.13623 D5 -0.00114 -0.00001 -0.00002 0.00016 0.00014 -0.00100 D6 3.13773 -0.00000 0.00006 0.00000 0.00006 3.13779 D7 -3.14050 0.00000 0.00012 -0.00026 -0.00014 -3.14064 D8 -0.00163 0.00001 0.00020 -0.00041 -0.00021 -0.00185 D9 0.00000 0.00010 0.00000 0.00000 -0.00000 0.00000 D10 -3.13829 0.00005 -0.00029 0.00067 0.00038 -3.13792 D11 -3.13523 0.00004 -0.00037 0.00086 0.00049 -3.13474 D12 0.00966 -0.00001 -0.00066 0.00152 0.00087 0.01053 D13 0.00319 -0.00002 -0.00018 0.00027 0.00009 0.00328 D14 -3.13392 -0.00003 -0.00031 0.00046 0.00016 -3.13376 D15 3.13875 0.00003 0.00017 -0.00055 -0.00037 3.13837 D16 0.00164 0.00003 0.00004 -0.00035 -0.00031 0.00133 D17 -3.13993 -0.00003 -0.00011 0.00041 0.00030 -3.13963 D18 0.00293 -0.00004 -0.00029 0.00083 0.00054 0.00347 D19 -0.00148 0.00002 0.00016 -0.00022 -0.00006 -0.00154 D20 3.14138 0.00001 -0.00001 0.00019 0.00018 3.14156 D21 3.13954 0.00003 0.00016 -0.00036 -0.00020 3.13934 D22 -0.00115 0.00003 0.00006 -0.00026 -0.00020 -0.00136 D23 0.00109 -0.00002 -0.00012 0.00027 0.00016 0.00124 D24 -3.13960 -0.00002 -0.00022 0.00037 0.00015 -3.13945 D25 0.00095 -0.00001 -0.00011 0.00008 -0.00003 0.00092 D26 -3.14150 -0.00000 0.00003 0.00006 0.00009 -3.14141 D27 3.14131 -0.00000 0.00006 -0.00032 -0.00026 3.14105 D28 -0.00114 0.00001 0.00019 -0.00034 -0.00015 -0.00129 D29 0.00003 -0.00000 0.00001 0.00002 0.00003 0.00005 D30 3.14064 0.00000 0.00016 0.00019 0.00034 3.14098 D31 -3.14069 -0.00001 -0.00013 0.00004 -0.00009 -3.14078 D32 -0.00008 -0.00001 0.00002 0.00020 0.00022 0.00014 D33 -0.00041 0.00000 0.00004 0.00003 0.00007 -0.00034 D34 3.14081 0.00001 0.00006 -0.00011 -0.00005 3.14076 D35 -3.14106 -0.00000 -0.00011 -0.00013 -0.00023 -3.14130 D36 0.00016 0.00000 -0.00008 -0.00027 -0.00035 -0.00019 D37 -3.13451 -0.00002 -0.00117 -0.00095 -0.00212 -3.13663 D38 0.00609 -0.00001 -0.00100 -0.00098 -0.00198 0.00411 D39 0.00609 -0.00001 -0.00102 -0.00079 -0.00180 0.00429 D40 -3.13649 -0.00001 -0.00085 -0.00081 -0.00166 -3.13816 D41 -0.00017 0.00001 0.00002 -0.00018 -0.00016 -0.00033 D42 3.14054 0.00001 0.00012 -0.00028 -0.00016 3.14038 D43 -3.14138 0.00001 -0.00001 -0.00004 -0.00004 -3.14143 D44 -0.00067 0.00001 0.00009 -0.00013 -0.00004 -0.00071 D45 1.02537 0.00003 0.00241 0.00102 0.00343 1.02880 D46 3.12796 -0.00001 0.00206 0.00090 0.00297 3.13093 D47 -1.05737 0.00003 0.00243 0.00101 0.00344 -1.05393 D48 -2.11721 0.00003 0.00257 0.00099 0.00356 -2.11364 D49 -0.01462 -0.00000 0.00223 0.00088 0.00311 -0.01151 D50 2.08323 0.00003 0.00260 0.00099 0.00358 2.08681 D51 0.00540 -0.00000 -0.00007 0.00006 -0.00002 0.00538 D52 -3.11784 -0.00000 -0.00024 0.00050 0.00026 -3.11758 D53 -3.13346 -0.00001 -0.00015 0.00021 0.00006 -3.13340 D54 0.02649 -0.00001 -0.00032 0.00065 0.00033 0.02683 D55 -0.00539 0.00000 0.00004 -0.00010 -0.00006 -0.00546 D56 3.13363 0.00000 0.00007 -0.00026 -0.00019 3.13344 D57 3.11788 0.00000 0.00021 -0.00055 -0.00034 3.11754 D58 -0.02628 0.00000 0.00023 -0.00071 -0.00047 -0.02676 D59 -0.42551 -0.00001 0.00427 -0.02363 -0.01935 -0.44486 D60 1.66319 -0.00001 0.00439 -0.02419 -0.01980 1.64338 D61 -2.53514 -0.00000 0.00435 -0.02385 -0.01950 -2.55464 D62 2.73519 -0.00001 0.00410 -0.02316 -0.01906 2.71613 D63 -1.45930 -0.00001 0.00421 -0.02372 -0.01951 -1.47881 D64 0.62556 -0.00000 0.00417 -0.02338 -0.01921 0.60635 D65 0.00112 0.00001 0.00009 -0.00007 0.00002 0.00115 D66 3.13835 0.00001 0.00022 -0.00026 -0.00004 3.13831 D67 -3.13791 0.00001 0.00006 0.00009 0.00015 -3.13776 D68 -0.00069 0.00001 0.00019 -0.00010 0.00009 -0.00060 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.030737 0.001800 NO RMS Displacement 0.005209 0.001200 NO Predicted change in Energy=-3.069018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017984 -0.006640 -0.003087 2 6 0 -0.004872 0.001464 1.399014 3 6 0 1.266650 0.003746 2.171710 4 6 0 2.516314 -0.002110 1.533813 5 6 0 3.701772 -0.002305 2.253037 6 6 0 3.695536 0.002259 3.649897 7 6 0 2.456529 0.006955 4.297809 8 6 0 1.276156 0.007481 3.578009 9 1 0 0.346714 0.010043 4.129732 10 1 0 2.441815 0.009720 5.380196 11 6 0 4.943607 0.001494 4.471362 12 8 0 4.887530 0.000413 5.687063 13 6 0 6.286131 0.000957 3.766190 14 1 0 6.389227 0.874948 3.118014 15 1 0 7.073988 0.011418 4.516178 16 1 0 6.395705 -0.887080 3.138044 17 1 0 4.637938 -0.006785 1.709342 18 1 0 2.579552 -0.005239 0.454851 19 6 0 -1.204895 -0.005039 -0.722024 20 6 0 -2.443776 0.003545 -0.081389 21 6 0 -2.440238 0.017145 1.313947 22 6 0 -1.255279 0.015484 2.034854 23 1 0 -1.321201 0.029645 3.113817 24 1 0 -3.382899 0.031854 1.850625 25 6 0 -3.732408 -0.025562 -0.860745 26 1 0 -3.601513 0.386304 -1.862863 27 1 0 -4.099159 -1.050905 -0.973230 28 1 0 -4.515264 0.545595 -0.357828 29 1 0 -1.164054 -0.007951 -1.806001 30 1 0 0.908684 -0.012537 -0.560089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402185 0.000000 3 C 2.525893 1.487896 0.000000 4 C 2.963907 2.524789 1.403070 0.000000 5 C 4.350483 3.803758 2.436487 1.386576 0.000000 6 C 5.209088 4.331223 2.843329 2.422477 1.396881 7 C 4.961966 3.802833 2.436415 2.764658 2.394120 8 C 3.807788 2.527665 1.406336 2.390988 2.763921 9 H 4.148913 2.753272 2.163370 3.383210 3.844287 10 H 5.918667 4.672917 3.416933 3.847123 3.371463 11 C 6.681178 5.824668 4.336866 3.810638 2.542269 12 O 7.512784 6.505610 5.046631 4.782485 3.632983 13 C 7.345024 6.721625 5.266646 4.381214 2.994755 14 H 7.181283 6.678505 5.281598 4.275322 2.956378 15 H 8.409527 7.734796 6.262728 5.446750 4.061261 16 H 7.195644 6.691870 5.294769 4.290269 2.970411 17 H 4.960849 4.653176 3.402862 2.128877 1.082604 18 H 2.637594 2.751496 2.161341 1.080818 2.119637 19 C 1.387671 2.436985 3.805563 4.351575 5.738151 20 C 2.427076 2.853042 4.340935 5.216454 6.573989 21 C 2.757256 2.436903 3.804860 4.961464 6.213418 22 C 2.384239 1.402857 2.525667 3.804769 4.961882 23 H 3.378576 2.161959 2.754126 4.150173 5.096294 24 H 3.841924 3.408217 4.660707 5.907811 7.096172 25 C 3.812201 4.359101 5.846984 6.691859 8.059975 26 H 4.056458 4.870705 6.334284 7.008286 8.392236 27 H 4.322922 4.847495 6.308315 7.151903 8.506637 28 H 4.544924 4.870956 6.334248 7.302149 8.639241 29 H 2.136347 3.408212 4.661614 4.969859 6.336567 30 H 1.081203 2.161681 2.755201 2.639888 3.964230 6 7 8 9 10 6 C 0.000000 7 C 1.398196 0.000000 8 C 2.420454 1.382531 0.000000 9 H 3.383032 2.116501 1.080863 0.000000 10 H 2.136776 1.082491 2.146309 2.439899 0.000000 11 C 1.494151 2.493132 3.774694 4.609577 2.661769 12 O 2.360275 2.799971 4.182127 4.800456 2.464909 13 C 2.593204 3.866330 5.013513 5.950539 4.169396 14 H 2.881051 4.196599 5.206495 6.187373 4.631215 15 H 3.487759 4.622622 5.873248 6.738364 4.712066 16 H 2.888569 4.202555 5.215707 6.195044 4.633007 17 H 2.157303 3.385099 3.846258 4.926781 4.277663 18 H 3.384345 3.844946 3.384246 4.300064 4.927294 19 C 6.567188 6.213283 4.964479 5.093845 7.108853 20 C 7.184263 6.571938 5.218151 5.051774 7.327888 21 C 6.565410 5.734271 4.351742 3.961793 6.353651 22 C 5.207601 4.347247 2.964718 2.637219 4.985965 23 H 5.045372 3.958989 2.638603 1.953051 4.392853 24 H 7.303594 6.331528 4.969028 4.370906 6.810701 25 C 8.690282 8.056964 6.692483 6.445569 8.779044 26 H 9.153411 8.648564 7.316984 7.186186 9.440632 27 H 9.123580 8.478205 7.122357 6.850665 9.180157 28 H 9.152831 8.400654 7.022886 6.638061 9.033993 29 H 7.306335 7.096854 5.911212 6.125004 8.040151 30 H 5.048836 5.098567 4.154431 4.723425 6.134980 11 12 13 14 15 11 C 0.000000 12 O 1.216994 0.000000 13 C 1.516456 2.376097 0.000000 14 H 2.164322 3.101599 1.092987 0.000000 15 H 2.130876 2.480260 1.087801 1.780293 0.000000 16 H 2.162381 3.091882 1.093244 1.762154 1.779500 17 H 2.778895 3.985550 2.635759 2.414296 3.716585 18 H 4.660597 5.718639 4.970285 4.730834 6.057608 19 C 8.048315 8.842741 8.732672 8.555171 9.796884 20 C 8.677613 9.328617 9.540186 9.434906 10.570029 21 C 8.030609 8.533500 9.064396 9.052621 10.038666 22 C 6.660552 7.146535 7.737610 7.768551 8.691011 23 H 6.410268 6.720922 7.635307 7.756626 8.511530 24 H 8.729254 9.116975 9.857002 9.889971 10.791296 25 C 10.183581 10.824869 11.035413 10.912787 12.070246 26 H 10.643757 11.367240 11.384210 11.174202 12.441826 27 H 10.607673 11.235005 11.463976 11.421621 12.494052 28 H 10.634254 11.191536 11.574727 11.449798 12.583801 29 H 8.758361 9.631601 9.303475 9.059663 10.384395 30 H 6.449519 7.406638 6.901725 6.659761 7.986240 16 17 18 19 20 16 H 0.000000 17 H 2.430197 0.000000 18 H 4.747652 2.410540 0.000000 19 C 8.570137 6.328525 3.963215 0.000000 20 C 9.449571 7.304621 5.051876 1.394744 0.000000 21 C 9.067461 7.089251 5.092822 2.381542 1.395406 22 C 7.782623 5.902242 4.147622 2.757415 2.427170 23 H 7.771204 6.122516 4.720930 3.837760 3.386768 24 H 9.905705 8.022173 6.123755 3.370991 2.148356 25 C 10.922966 8.756048 6.447638 2.531400 1.506258 26 H 11.250554 8.989089 6.612917 2.682991 2.158821 27 H 11.272603 9.199088 6.909269 3.087669 2.155815 28 H 11.546555 9.399969 7.162421 3.375556 2.159005 29 H 9.075594 6.783859 4.373333 1.084751 2.147582 30 H 6.674460 4.365510 1.954982 2.119787 3.386503 21 22 23 24 25 21 C 0.000000 22 C 1.387025 0.000000 23 H 2.119418 1.081067 0.000000 24 H 1.084826 2.135644 2.417903 0.000000 25 C 2.529982 3.810819 4.649097 2.734406 0.000000 26 H 3.402493 4.564485 5.485834 3.736766 1.091333 27 H 3.020583 4.274741 5.058516 3.107982 1.094755 28 H 2.716583 4.078413 4.745584 2.534452 1.091792 29 H 3.370957 3.842010 4.922471 4.277356 2.736834 30 H 3.837730 3.378943 4.297878 4.922520 4.650838 26 27 28 29 30 26 H 0.000000 27 H 1.762006 0.000000 28 H 1.767892 1.760873 0.000000 29 H 2.469793 3.224299 3.692456 0.000000 30 H 4.711494 5.131022 5.456339 2.418380 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2435008 0.2019209 0.1856755 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3212844000 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000078 -0.001397 0.000135 Rot= 1.000000 0.000330 -0.000007 0.000125 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456376779 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0043 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 -0.000037559 -0.000178889 -0.000119428 2 6 0.000027073 0.000357707 0.000033488 3 6 -0.000043485 -0.000348764 -0.000012448 4 6 0.000113243 0.000164368 -0.000015513 5 6 -0.000004411 -0.000020305 0.000012523 6 6 -0.000034117 -0.000003426 -0.000031331 7 6 0.000039195 -0.000008664 -0.000009242 8 6 0.000020215 0.000027108 0.000086867 9 1 -0.000009085 0.000006867 -0.000030691 10 1 -0.000011531 -0.000000388 0.000001555 11 6 0.000006303 0.000006932 0.000043813 12 8 -0.000009138 0.000032179 -0.000024077 13 6 0.000004888 -0.000105076 0.000011689 14 1 -0.000000234 0.000036281 0.000013230 15 1 0.000006916 0.000012038 -0.000008383 16 1 -0.000000851 0.000027908 -0.000016708 17 1 -0.000005186 0.000014840 -0.000005642 18 1 -0.000024379 -0.000022847 0.000018981 19 6 -0.000006935 0.000026576 0.000011143 20 6 0.000014422 -0.000015084 0.000039149 21 6 -0.000003163 -0.000000957 -0.000040752 22 6 -0.000080530 -0.000019845 0.000018380 23 1 0.000030365 -0.000009957 -0.000005618 24 1 -0.000002598 0.000005763 0.000005545 25 6 0.000029600 -0.000000113 0.000007665 26 1 -0.000004924 0.000006498 -0.000002301 27 1 -0.000005924 -0.000001732 -0.000007789 28 1 -0.000005405 -0.000000834 0.000001010 29 1 0.000001840 -0.000018305 -0.000006137 30 1 -0.000004604 0.000030120 0.000031019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357707 RMS 0.000065940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114494 RMS 0.000022652 Search for a local minimum. Step number 15 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -8.51D-07 DEPred=-3.07D-07 R= 2.77D+00 Trust test= 2.77D+00 RLast= 4.84D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00149 0.00804 0.01486 0.01593 Eigenvalues --- 0.01748 0.01765 0.01955 0.02069 0.02106 Eigenvalues --- 0.02119 0.02147 0.02154 0.02174 0.02180 Eigenvalues --- 0.02188 0.02204 0.02206 0.02219 0.02287 Eigenvalues --- 0.02423 0.03586 0.06998 0.07084 0.07176 Eigenvalues --- 0.07182 0.15676 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16016 0.16020 0.16119 0.16239 0.18751 Eigenvalues --- 0.22003 0.22009 0.22948 0.23384 0.24032 Eigenvalues --- 0.24861 0.24925 0.25000 0.25025 0.25245 Eigenvalues --- 0.28213 0.31016 0.31668 0.33553 0.34247 Eigenvalues --- 0.34370 0.34418 0.34516 0.34645 0.34946 Eigenvalues --- 0.35058 0.35333 0.35374 0.35406 0.35586 Eigenvalues --- 0.35595 0.35653 0.35694 0.37894 0.40992 Eigenvalues --- 0.42020 0.42236 0.44364 0.45373 0.45658 Eigenvalues --- 0.45887 0.46548 0.46691 0.47974 0.49971 Eigenvalues --- 0.52558 0.63222 0.965681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.70D-05 Eigenvector: D60 D61 D63 D59 D64 1 0.41727 0.41179 0.40841 0.40780 0.40292 D62 D58 D54 D48 D50 1 0.39894 0.01240 -0.01169 0.01164 0.01158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.53987772D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.02002 -0.97998 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01735582 RMS(Int)= 0.00050281 Iteration 2 RMS(Cart)= 0.00052052 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64975 0.00007 0.00031 0.00011 0.00042 2.65017 R2 2.62232 -0.00002 -0.00036 -0.00005 -0.00042 2.62190 R3 2.04318 -0.00002 0.00008 -0.00004 0.00004 2.04322 R4 2.81172 0.00006 -0.00058 0.00020 -0.00037 2.81134 R5 2.65102 0.00004 -0.00066 0.00007 -0.00059 2.65043 R6 2.65142 0.00006 -0.00022 0.00010 -0.00012 2.65130 R7 2.65759 0.00004 -0.00014 0.00008 -0.00006 2.65753 R8 2.62025 -0.00001 0.00023 -0.00006 0.00017 2.62042 R9 2.04245 -0.00002 0.00007 -0.00003 0.00003 2.04248 R10 2.63972 -0.00001 0.00001 -0.00002 -0.00001 2.63971 R11 2.04582 -0.00000 0.00003 -0.00001 0.00002 2.04585 R12 2.64221 -0.00001 0.00009 -0.00003 0.00006 2.64226 R13 2.82354 0.00002 -0.00020 0.00007 -0.00013 2.82341 R14 2.61261 -0.00000 0.00012 -0.00004 0.00009 2.61269 R15 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R16 2.04254 -0.00001 0.00006 -0.00002 0.00004 2.04257 R17 2.29979 -0.00002 -0.00000 -0.00001 -0.00001 2.29977 R18 2.86569 0.00001 -0.00009 0.00003 -0.00006 2.86562 R19 2.06545 0.00002 0.00006 0.00002 0.00008 2.06553 R20 2.05565 -0.00000 0.00002 -0.00001 0.00001 2.05566 R21 2.06593 -0.00001 -0.00009 -0.00000 -0.00009 2.06584 R22 2.63568 -0.00001 0.00061 -0.00002 0.00059 2.63628 R23 2.04988 0.00001 0.00008 0.00000 0.00008 2.04997 R24 2.63694 -0.00003 -0.00048 -0.00005 -0.00053 2.63640 R25 2.84642 -0.00001 -0.00014 0.00002 -0.00011 2.84630 R26 2.62110 -0.00000 0.00069 -0.00003 0.00066 2.62175 R27 2.05002 0.00001 -0.00007 0.00001 -0.00006 2.04996 R28 2.04292 -0.00001 0.00006 -0.00003 0.00004 2.04296 R29 2.06232 0.00000 0.00031 -0.00000 0.00031 2.06263 R30 2.06879 0.00000 0.00011 0.00002 0.00013 2.06891 R31 2.06319 0.00000 -0.00045 0.00001 -0.00044 2.06275 A1 2.12474 -0.00000 0.00018 -0.00004 0.00014 2.12488 A2 2.10268 -0.00002 0.00036 -0.00021 0.00015 2.10283 A3 2.05576 0.00003 -0.00054 0.00025 -0.00029 2.05547 A4 2.12621 0.00004 -0.00003 0.00001 -0.00003 2.12618 A5 2.03191 -0.00002 -0.00022 0.00004 -0.00018 2.03173 A6 2.12506 -0.00002 0.00024 -0.00004 0.00020 2.12526 A7 2.12354 0.00004 0.00008 0.00001 0.00009 2.12363 A8 2.12361 -0.00002 0.00008 -0.00002 0.00005 2.12367 A9 2.03602 -0.00003 -0.00016 0.00002 -0.00014 2.03588 A10 2.12428 0.00001 0.00010 -0.00002 0.00009 2.12436 A11 2.10132 -0.00003 0.00049 -0.00021 0.00027 2.10160 A12 2.05759 0.00002 -0.00059 0.00023 -0.00036 2.05723 A13 2.11166 -0.00000 0.00012 -0.00004 0.00008 2.11175 A14 2.07009 -0.00001 -0.00023 0.00005 -0.00017 2.06992 A15 2.10143 0.00001 0.00010 -0.00001 0.00009 2.10152 A16 2.05709 0.00001 -0.00030 0.00010 -0.00020 2.05689 A17 2.14844 0.00001 0.00009 -0.00001 0.00008 2.14851 A18 2.07766 -0.00003 0.00022 -0.00009 0.00013 2.07779 A19 2.11217 0.00000 0.00010 -0.00003 0.00008 2.11225 A20 2.06622 0.00001 0.00014 -0.00002 0.00012 2.06634 A21 2.10480 -0.00001 -0.00024 0.00004 -0.00020 2.10460 A22 2.12515 0.00000 0.00013 -0.00003 0.00010 2.12525 A23 2.09975 -0.00003 0.00044 -0.00021 0.00023 2.09998 A24 2.05829 0.00003 -0.00058 0.00024 -0.00033 2.05795 A25 2.10681 -0.00001 0.00007 -0.00002 0.00005 2.10686 A26 2.07583 -0.00000 -0.00012 0.00001 -0.00011 2.07572 A27 2.10054 0.00001 0.00005 0.00001 0.00006 2.10060 A28 1.93798 -0.00004 -0.00051 -0.00007 -0.00057 1.93741 A29 1.89715 0.00002 -0.00003 0.00005 0.00003 1.89717 A30 1.93500 0.00003 0.00046 0.00004 0.00051 1.93550 A31 1.91013 -0.00001 -0.00026 -0.00004 -0.00031 1.90983 A32 1.87480 0.00000 0.00002 -0.00001 0.00000 1.87481 A33 1.90854 0.00000 0.00033 0.00003 0.00035 1.90889 A34 2.11973 -0.00000 0.00010 -0.00004 0.00006 2.11979 A35 2.07775 -0.00000 -0.00027 0.00008 -0.00020 2.07755 A36 2.08570 0.00000 0.00017 -0.00004 0.00014 2.08584 A37 2.04553 0.00002 -0.00035 0.00012 -0.00023 2.04530 A38 2.12015 -0.00002 -0.00089 -0.00007 -0.00096 2.11919 A39 2.11735 -0.00000 0.00122 -0.00005 0.00117 2.11852 A40 2.11985 -0.00000 0.00017 -0.00005 0.00013 2.11997 A41 2.08589 0.00000 0.00004 -0.00002 0.00002 2.08591 A42 2.07744 -0.00000 -0.00021 0.00006 -0.00015 2.07729 A43 2.12459 0.00000 0.00012 -0.00003 0.00009 2.12467 A44 2.10232 -0.00003 0.00054 -0.00021 0.00033 2.10265 A45 2.05627 0.00003 -0.00066 0.00024 -0.00043 2.05585 A46 1.94466 0.00000 0.00003 0.00000 0.00003 1.94469 A47 1.93678 0.00001 -0.00038 0.00007 -0.00030 1.93648 A48 1.94442 0.00000 0.00018 0.00000 0.00019 1.94461 A49 1.87475 -0.00001 -0.00104 -0.00001 -0.00106 1.87370 A50 1.88762 -0.00000 0.00037 -0.00003 0.00033 1.88795 A51 1.87243 -0.00001 0.00085 -0.00004 0.00081 1.87324 D1 -3.13844 -0.00003 0.00126 -0.00061 0.00065 -3.13779 D2 -0.00336 0.00003 -0.00076 0.00041 -0.00035 -0.00370 D3 0.00115 -0.00005 0.00230 -0.00120 0.00110 0.00224 D4 3.13623 0.00001 0.00028 -0.00017 0.00010 3.13633 D5 -0.00100 -0.00001 0.00046 -0.00028 0.00018 -0.00082 D6 3.13779 -0.00000 0.00007 -0.00006 0.00000 3.13780 D7 -3.14064 0.00000 -0.00055 0.00029 -0.00026 -3.14090 D8 -0.00185 0.00001 -0.00094 0.00051 -0.00044 -0.00228 D9 0.00000 0.00011 -0.00000 0.00000 -0.00000 -0.00000 D10 -3.13792 0.00005 0.00166 -0.00090 0.00075 -3.13716 D11 -3.13474 0.00005 0.00213 -0.00108 0.00105 -3.13369 D12 0.01053 -0.00001 0.00379 -0.00198 0.00180 0.01233 D13 0.00328 -0.00003 0.00057 -0.00036 0.00021 0.00350 D14 -3.13376 -0.00003 0.00093 -0.00039 0.00055 -3.13321 D15 3.13837 0.00004 -0.00145 0.00067 -0.00079 3.13759 D16 0.00133 0.00003 -0.00109 0.00064 -0.00045 0.00088 D17 -3.13963 -0.00003 0.00109 -0.00051 0.00058 -3.13905 D18 0.00347 -0.00005 0.00206 -0.00095 0.00111 0.00458 D19 -0.00154 0.00003 -0.00049 0.00035 -0.00014 -0.00167 D20 3.14156 0.00001 0.00048 -0.00009 0.00039 -3.14123 D21 3.13934 0.00003 -0.00092 0.00049 -0.00043 3.13891 D22 -0.00136 0.00003 -0.00081 0.00046 -0.00035 -0.00171 D23 0.00124 -0.00003 0.00066 -0.00037 0.00029 0.00153 D24 -3.13945 -0.00003 0.00077 -0.00040 0.00037 -3.13908 D25 0.00092 -0.00001 0.00015 -0.00018 -0.00003 0.00090 D26 -3.14141 -0.00000 0.00022 -0.00002 0.00020 -3.14121 D27 3.14105 -0.00000 -0.00080 0.00026 -0.00054 3.14050 D28 -0.00129 0.00001 -0.00073 0.00041 -0.00032 -0.00161 D29 0.00005 -0.00000 0.00005 -0.00000 0.00005 0.00011 D30 3.14098 0.00000 0.00071 -0.00013 0.00059 3.14157 D31 -3.14078 -0.00001 -0.00002 -0.00016 -0.00018 -3.14096 D32 0.00014 -0.00001 0.00064 -0.00028 0.00036 0.00050 D33 -0.00034 0.00000 0.00011 -0.00002 0.00010 -0.00025 D34 3.14076 0.00001 -0.00029 0.00013 -0.00016 3.14060 D35 -3.14130 -0.00000 -0.00052 0.00010 -0.00042 3.14147 D36 -0.00019 0.00000 -0.00092 0.00025 -0.00067 -0.00086 D37 -3.13663 -0.00001 -0.00405 0.00044 -0.00360 -3.14023 D38 0.00411 -0.00001 -0.00395 0.00052 -0.00343 0.00068 D39 0.00429 -0.00001 -0.00338 0.00032 -0.00306 0.00123 D40 -3.13816 -0.00000 -0.00329 0.00040 -0.00289 -3.14105 D41 -0.00033 0.00001 -0.00049 0.00021 -0.00028 -0.00061 D42 3.14038 0.00001 -0.00059 0.00024 -0.00035 3.14003 D43 -3.14143 0.00001 -0.00008 0.00006 -0.00001 -3.14144 D44 -0.00071 0.00001 -0.00018 0.00009 -0.00009 -0.00080 D45 1.02880 0.00002 0.00528 0.00025 0.00553 1.03433 D46 3.13093 -0.00001 0.00462 0.00019 0.00481 3.13574 D47 -1.05393 0.00002 0.00529 0.00028 0.00557 -1.04836 D48 -2.11364 0.00002 0.00537 0.00033 0.00570 -2.10794 D49 -0.01151 -0.00000 0.00471 0.00027 0.00498 -0.00653 D50 2.08681 0.00003 0.00538 0.00036 0.00574 2.09255 D51 0.00538 -0.00000 0.00007 0.00007 0.00014 0.00552 D52 -3.11758 -0.00000 0.00128 0.00008 0.00136 -3.11622 D53 -3.13340 -0.00001 0.00047 -0.00015 0.00032 -3.13308 D54 0.02683 -0.00001 0.00168 -0.00014 0.00153 0.02836 D55 -0.00546 0.00000 -0.00027 -0.00001 -0.00028 -0.00573 D56 3.13344 0.00001 -0.00071 0.00008 -0.00063 3.13281 D57 3.11754 0.00000 -0.00150 -0.00002 -0.00152 3.11602 D58 -0.02676 0.00000 -0.00193 0.00007 -0.00187 -0.02863 D59 -0.44486 -0.00001 -0.06489 -0.00039 -0.06528 -0.51014 D60 1.64338 -0.00000 -0.06644 -0.00036 -0.06680 1.57658 D61 -2.55464 -0.00000 -0.06550 -0.00036 -0.06586 -2.62050 D62 2.71613 -0.00001 -0.06361 -0.00038 -0.06400 2.65214 D63 -1.47881 -0.00000 -0.06517 -0.00035 -0.06551 -1.54432 D64 0.60635 -0.00000 -0.06422 -0.00035 -0.06457 0.54178 D65 0.00115 0.00001 -0.00006 0.00016 0.00010 0.00125 D66 3.13831 0.00001 -0.00042 0.00019 -0.00022 3.13808 D67 -3.13776 0.00001 0.00037 0.00008 0.00045 -3.13731 D68 -0.00060 0.00001 0.00002 0.00011 0.00012 -0.00048 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.103744 0.001800 NO RMS Displacement 0.017358 0.001200 NO Predicted change in Energy=-9.929200D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018445 -0.010342 -0.002583 2 6 0 -0.005119 0.001738 1.399709 3 6 0 1.266370 0.004955 2.172076 4 6 0 2.515919 -0.003954 1.534122 5 6 0 3.701573 -0.003964 2.253196 6 6 0 3.695696 0.003892 3.650038 7 6 0 2.456701 0.011621 4.298008 8 6 0 1.276198 0.011778 3.578329 9 1 0 0.346998 0.016439 4.130480 10 1 0 2.441912 0.016800 5.380386 11 6 0 4.943855 0.004207 4.471245 12 8 0 4.888060 0.009795 5.686940 13 6 0 6.286134 -0.003462 3.765722 14 1 0 6.392975 0.870006 3.117376 15 1 0 7.074267 0.003934 4.515467 16 1 0 6.391451 -0.892027 3.137678 17 1 0 4.637557 -0.010699 1.709188 18 1 0 2.579362 -0.009181 0.455163 19 6 0 -1.205168 -0.008846 -0.721406 20 6 0 -2.444344 0.003808 -0.080725 21 6 0 -2.440530 0.021762 1.314279 22 6 0 -1.255241 0.020052 2.035312 23 1 0 -1.321534 0.037937 3.114215 24 1 0 -3.383018 0.040314 1.851072 25 6 0 -3.732176 -0.027186 -0.861213 26 1 0 -3.615980 0.439958 -1.840825 27 1 0 -4.064286 -1.057029 -1.027828 28 1 0 -4.532818 0.490696 -0.329921 29 1 0 -1.164124 -0.014920 -1.805407 30 1 0 0.908064 -0.019766 -0.559844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.525891 1.487698 0.000000 4 C 2.963866 2.524624 1.403009 0.000000 5 C 4.350530 3.803686 2.436569 1.386666 0.000000 6 C 5.209288 4.331282 2.843588 2.422609 1.396876 7 C 4.962047 3.802734 2.436497 2.764564 2.393994 8 C 3.807824 2.527500 1.406304 2.390802 2.763814 9 H 4.149275 2.753418 2.163499 3.383151 3.844188 10 H 5.918652 4.672683 3.416912 3.847031 3.371423 11 C 6.681300 5.824661 4.337058 3.810726 2.542258 12 O 7.512980 6.505659 5.046873 4.782587 3.632979 13 C 7.344923 6.721451 5.266670 4.381160 2.994611 14 H 7.184390 6.681307 5.284314 4.278091 2.958762 15 H 8.409491 7.734704 6.262838 5.446744 4.061157 16 H 7.192036 6.688456 5.291825 4.287169 2.967559 17 H 4.960697 4.652995 3.402853 2.128859 1.082615 18 H 2.637828 2.751695 2.161466 1.080835 2.119506 19 C 1.387450 2.437080 3.805381 4.351312 5.737977 20 C 2.427198 2.853333 4.341027 5.216512 6.574157 21 C 2.757110 2.436992 3.804893 4.961389 6.213506 22 C 2.384031 1.402545 2.525363 3.804394 4.961658 23 H 3.378580 2.161894 2.754262 4.150239 5.096539 24 H 3.841739 3.408141 4.660591 5.907611 7.096132 25 C 3.811735 4.359308 5.846994 6.691551 8.059820 26 H 4.064992 4.871491 6.334820 7.013381 8.396705 27 H 4.302965 4.846727 6.307384 7.139443 8.496036 28 H 4.553872 4.871423 6.334549 7.307806 8.644210 29 H 2.136066 3.408276 4.661338 4.969436 6.336197 30 H 1.081225 2.161993 2.755427 2.640102 3.964484 6 7 8 9 10 6 C 0.000000 7 C 1.398225 0.000000 8 C 2.420572 1.382578 0.000000 9 H 3.383010 2.116349 1.080882 0.000000 10 H 2.136877 1.082491 2.146234 2.439452 0.000000 11 C 1.494083 2.493191 3.774793 4.609486 2.662032 12 O 2.360241 2.800114 4.182318 4.800401 2.465292 13 C 2.593031 3.866280 5.013463 5.950360 4.169604 14 H 2.882568 4.198210 5.208688 6.189410 4.632502 15 H 3.487651 4.622690 5.873320 6.738287 4.712427 16 H 2.886569 4.200619 5.213141 6.192445 4.631907 17 H 2.157363 3.385059 3.846157 4.926691 4.277769 18 H 3.384316 3.844858 3.384204 4.300240 4.927208 19 C 6.567202 6.213229 4.964406 5.094179 7.108706 20 C 7.184614 6.572184 5.218350 5.052326 7.327987 21 C 6.565771 5.734598 4.352022 3.962490 6.353856 22 C 5.207626 4.347226 2.964651 2.637596 4.985827 23 H 5.045875 3.959433 2.638996 1.953780 4.393119 24 H 7.303820 6.331716 4.969158 4.371418 6.810757 25 C 8.690548 8.057373 6.692897 6.446593 8.779456 26 H 9.154252 8.645588 7.313274 7.179209 9.435200 27 H 9.122790 8.487038 7.133008 6.871674 9.195049 28 H 9.153441 8.396464 7.017724 6.628175 9.026573 29 H 7.306168 7.096672 5.911050 6.125295 8.039908 30 H 5.049213 5.098822 4.154635 4.723902 6.135173 11 12 13 14 15 11 C 0.000000 12 O 1.216987 0.000000 13 C 1.516422 2.376103 0.000000 14 H 2.163913 3.099579 1.093030 0.000000 15 H 2.130871 2.480299 1.087807 1.780140 0.000000 16 H 2.162676 3.093897 1.093197 1.762151 1.779687 17 H 2.779029 3.985685 2.635754 2.416636 3.716581 18 H 4.660463 5.718560 4.969909 4.733285 6.057261 19 C 8.048247 8.842774 8.732351 8.558060 9.796634 20 C 8.677898 9.328994 9.540255 9.438026 10.570190 21 C 8.030933 8.533963 9.064485 9.055467 10.038888 22 C 6.660541 7.146652 7.737391 7.771003 8.690922 23 H 6.410754 6.721514 7.635626 7.759252 8.511999 24 H 8.729457 9.117321 9.856993 9.892520 10.791438 25 C 10.183791 10.825347 11.035200 10.915713 12.070164 26 H 10.644383 11.365341 11.387795 11.178008 12.444836 27 H 10.607197 11.241473 11.455101 11.412733 12.486838 28 H 10.634622 11.188691 11.578783 11.463013 12.587261 29 H 8.758090 9.631449 9.302901 9.062375 10.383877 30 H 6.449809 7.406993 6.901770 6.663174 7.986325 16 17 18 19 20 16 H 0.000000 17 H 2.427647 0.000000 18 H 4.744188 2.410134 0.000000 19 C 8.566280 6.328129 3.963203 0.000000 20 C 9.446264 7.304609 5.052223 1.395058 0.000000 21 C 9.064418 7.089169 5.092971 2.381401 1.395125 22 C 7.779395 5.901895 4.147517 2.757323 2.427311 23 H 7.768881 6.122681 4.721203 3.837670 3.386666 24 H 9.902770 8.021992 6.123805 3.370918 2.148088 25 C 10.919107 8.755550 6.447378 2.530939 1.506198 26 H 11.256480 8.995919 6.622352 2.695652 2.158914 27 H 11.256158 9.181946 6.887329 3.060578 2.155596 28 H 11.544514 9.407716 7.172819 3.387633 2.158908 29 H 9.071390 6.783207 4.373088 1.084796 2.147985 30 H 6.670835 4.365512 1.955400 2.119427 3.386554 21 22 23 24 25 21 C 0.000000 22 C 1.387372 0.000000 23 H 2.119477 1.081086 0.000000 24 H 1.084793 2.135835 2.417696 0.000000 25 C 2.530516 3.811469 4.649673 2.735500 0.000000 26 H 3.392823 4.557833 5.475265 3.720765 1.091496 27 H 3.047267 4.293444 5.087058 3.155369 1.094821 28 H 2.702029 4.069194 4.730688 2.506315 1.091559 29 H 3.370905 3.841959 4.922424 4.277427 2.736155 30 H 3.837596 3.378803 4.298040 4.922349 4.650022 26 27 28 29 30 26 H 0.000000 27 H 1.761508 0.000000 28 H 1.768049 1.761263 0.000000 29 H 2.493946 3.178295 3.712251 0.000000 30 H 4.724324 5.100901 5.469610 2.417730 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2436283 0.2019156 0.1856719 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3210955159 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000281 -0.004033 0.000416 Rot= 0.999999 0.000956 -0.000023 0.000418 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456377702 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0043 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 -0.000074031 -0.000227331 -0.000236626 2 6 -0.000049950 0.000454080 -0.000003865 3 6 0.000016586 -0.000447241 0.000036360 4 6 0.000234123 0.000212347 -0.000029657 5 6 -0.000035051 -0.000026525 -0.000018744 6 6 -0.000107698 0.000023092 -0.000064953 7 6 0.000008302 -0.000017357 -0.000025340 8 6 0.000055001 0.000031687 0.000186410 9 1 -0.000021492 0.000005472 -0.000064819 10 1 0.000002429 0.000011388 0.000001194 11 6 0.000017481 -0.000014544 0.000042029 12 8 -0.000012084 0.000018435 -0.000012299 13 6 0.000022479 -0.000070375 0.000017318 14 1 0.000003052 0.000028241 0.000006266 15 1 0.000005153 0.000010412 -0.000012357 16 1 0.000003113 0.000018759 -0.000011143 17 1 -0.000007236 0.000014198 0.000006954 18 1 -0.000059053 -0.000036169 0.000026557 19 6 0.000028538 0.000043861 0.000019192 20 6 0.000075709 -0.000056412 0.000096767 21 6 0.000013914 0.000008090 -0.000029636 22 6 -0.000176640 -0.000006300 0.000040045 23 1 0.000065412 -0.000008256 -0.000010574 24 1 -0.000004671 -0.000013451 -0.000004799 25 6 0.000032018 -0.000025998 -0.000006364 26 1 -0.000012272 0.000018438 -0.000006860 27 1 -0.000005827 0.000016378 -0.000001549 28 1 -0.000012236 0.000017276 -0.000001012 29 1 -0.000008927 -0.000025771 -0.000004419 30 1 0.000003857 0.000043577 0.000065927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454080 RMS 0.000092719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149790 RMS 0.000036547 Search for a local minimum. Step number 16 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.23D-07 DEPred=-9.93D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.61D-01 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00006 0.00134 0.00806 0.01491 0.01567 Eigenvalues --- 0.01738 0.01764 0.01957 0.02069 0.02107 Eigenvalues --- 0.02119 0.02147 0.02171 0.02174 0.02182 Eigenvalues --- 0.02187 0.02204 0.02209 0.02219 0.02249 Eigenvalues --- 0.02469 0.03572 0.06961 0.07101 0.07178 Eigenvalues --- 0.07183 0.15588 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16016 0.16020 0.16085 0.16235 0.17906 Eigenvalues --- 0.22003 0.22007 0.22948 0.23315 0.24028 Eigenvalues --- 0.24837 0.24933 0.25000 0.25017 0.25237 Eigenvalues --- 0.28063 0.31004 0.31661 0.33586 0.34271 Eigenvalues --- 0.34340 0.34416 0.34519 0.34647 0.34949 Eigenvalues --- 0.35059 0.35279 0.35374 0.35403 0.35586 Eigenvalues --- 0.35595 0.35653 0.35695 0.37788 0.41009 Eigenvalues --- 0.42021 0.42235 0.44380 0.45353 0.45661 Eigenvalues --- 0.45869 0.46540 0.46694 0.47973 0.49250 Eigenvalues --- 0.52735 0.59596 0.965411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.65D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41572 0.41026 0.40981 0.40673 0.40435 D62 D12 D58 D54 D57 1 0.40127 -0.00895 0.00856 -0.00807 0.00703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.18349140D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41657 2.47117 -1.88774 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00097132 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 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 2.65017 0.00011 -0.00005 0.00011 0.00006 2.65023 R2 2.62190 -0.00007 0.00005 -0.00006 -0.00001 2.62189 R3 2.04322 -0.00003 0.00002 -0.00004 -0.00003 2.04319 R4 2.81134 0.00015 -0.00016 0.00028 0.00013 2.81147 R5 2.65043 0.00007 -0.00003 0.00008 0.00005 2.65048 R6 2.65130 0.00010 -0.00005 0.00011 0.00006 2.65137 R7 2.65753 0.00007 -0.00003 0.00009 0.00005 2.65758 R8 2.62042 -0.00007 0.00005 -0.00007 -0.00002 2.62040 R9 2.04248 -0.00003 0.00002 -0.00004 -0.00002 2.04246 R10 2.63971 -0.00001 0.00001 -0.00002 -0.00001 2.63970 R11 2.04585 -0.00001 0.00001 -0.00001 -0.00000 2.04585 R12 2.64226 -0.00002 0.00001 -0.00003 -0.00002 2.64224 R13 2.82341 0.00005 -0.00005 0.00007 0.00003 2.82343 R14 2.61269 -0.00005 0.00004 -0.00005 -0.00001 2.61269 R15 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R16 2.04257 -0.00001 0.00001 -0.00003 -0.00002 2.04255 R17 2.29977 -0.00001 -0.00001 -0.00000 -0.00001 2.29976 R18 2.86562 0.00003 -0.00003 0.00004 0.00001 2.86563 R19 2.06553 0.00002 0.00005 0.00002 0.00007 2.06560 R20 2.05566 -0.00000 0.00000 -0.00001 -0.00000 2.05566 R21 2.06584 -0.00001 -0.00006 -0.00000 -0.00006 2.06578 R22 2.63628 -0.00001 0.00000 -0.00003 -0.00002 2.63626 R23 2.04997 0.00000 0.00000 0.00000 0.00001 2.04997 R24 2.63640 -0.00004 0.00002 -0.00005 -0.00003 2.63638 R25 2.84630 0.00001 -0.00004 0.00004 0.00001 2.84631 R26 2.62175 -0.00005 0.00004 -0.00004 -0.00001 2.62175 R27 2.04996 0.00000 0.00000 0.00001 0.00001 2.04997 R28 2.04296 -0.00001 0.00001 -0.00003 -0.00002 2.04294 R29 2.06263 0.00001 0.00001 -0.00000 0.00001 2.06264 R30 2.06891 -0.00001 -0.00003 0.00001 -0.00001 2.06890 R31 2.06275 0.00002 0.00001 0.00002 0.00003 2.06277 A1 2.12488 -0.00003 0.00005 -0.00006 -0.00001 2.12487 A2 2.10283 -0.00005 0.00013 -0.00026 -0.00013 2.10270 A3 2.05547 0.00007 -0.00018 0.00032 0.00014 2.05561 A4 2.12618 0.00003 0.00003 -0.00001 0.00002 2.12620 A5 2.03173 0.00001 -0.00008 0.00007 -0.00001 2.03172 A6 2.12526 -0.00004 0.00004 -0.00005 -0.00001 2.12524 A7 2.12363 0.00003 0.00003 -0.00001 0.00002 2.12365 A8 2.12367 -0.00003 0.00003 -0.00004 -0.00000 2.12367 A9 2.03588 -0.00000 -0.00007 0.00005 -0.00002 2.03586 A10 2.12436 -0.00001 0.00004 -0.00004 0.00000 2.12436 A11 2.10160 -0.00005 0.00013 -0.00026 -0.00013 2.10147 A12 2.05723 0.00007 -0.00017 0.00030 0.00013 2.05735 A13 2.11175 -0.00001 0.00004 -0.00005 -0.00002 2.11173 A14 2.06992 0.00001 -0.00007 0.00010 0.00002 2.06994 A15 2.10152 0.00001 0.00004 -0.00004 -0.00000 2.10151 A16 2.05689 0.00006 -0.00009 0.00013 0.00004 2.05693 A17 2.14851 0.00000 0.00003 -0.00003 0.00000 2.14851 A18 2.07779 -0.00006 0.00006 -0.00010 -0.00004 2.07774 A19 2.11225 -0.00001 0.00003 -0.00004 -0.00001 2.11224 A20 2.06634 0.00000 0.00005 -0.00005 -0.00000 2.06633 A21 2.10460 0.00001 -0.00008 0.00010 0.00001 2.10461 A22 2.12525 -0.00002 0.00004 -0.00005 -0.00000 2.12525 A23 2.09998 -0.00006 0.00013 -0.00026 -0.00013 2.09985 A24 2.05795 0.00008 -0.00018 0.00031 0.00014 2.05809 A25 2.10686 -0.00003 0.00002 -0.00002 -0.00000 2.10686 A26 2.07572 0.00002 -0.00004 0.00003 -0.00001 2.07571 A27 2.10060 0.00000 0.00002 -0.00001 0.00001 2.10061 A28 1.93741 -0.00002 -0.00036 -0.00006 -0.00042 1.93699 A29 1.89717 0.00002 0.00001 0.00003 0.00004 1.89721 A30 1.93550 0.00002 0.00034 0.00006 0.00039 1.93590 A31 1.90983 -0.00001 -0.00019 -0.00004 -0.00022 1.90960 A32 1.87481 -0.00000 0.00000 -0.00001 -0.00001 1.87480 A33 1.90889 -0.00000 0.00020 0.00002 0.00022 1.90911 A34 2.11979 -0.00002 0.00004 -0.00006 -0.00002 2.11978 A35 2.07755 0.00002 -0.00008 0.00012 0.00004 2.07759 A36 2.08584 -0.00000 0.00004 -0.00006 -0.00002 2.08582 A37 2.04530 0.00007 -0.00010 0.00016 0.00006 2.04536 A38 2.11919 -0.00005 0.00006 -0.00008 -0.00002 2.11917 A39 2.11852 -0.00002 0.00005 -0.00008 -0.00003 2.11849 A40 2.11997 -0.00002 0.00004 -0.00006 -0.00002 2.11995 A41 2.08591 0.00000 0.00003 -0.00004 -0.00001 2.08590 A42 2.07729 0.00001 -0.00007 0.00010 0.00003 2.07732 A43 2.12467 -0.00002 0.00005 -0.00005 -0.00000 2.12467 A44 2.10265 -0.00006 0.00012 -0.00025 -0.00013 2.10252 A45 2.05585 0.00008 -0.00017 0.00030 0.00013 2.05598 A46 1.94469 0.00001 -0.00001 0.00000 -0.00000 1.94468 A47 1.93648 0.00002 0.00000 0.00008 0.00008 1.93656 A48 1.94461 -0.00000 -0.00003 -0.00000 -0.00003 1.94458 A49 1.87370 -0.00000 0.00003 0.00000 0.00003 1.87373 A50 1.88795 -0.00002 -0.00003 -0.00005 -0.00007 1.88788 A51 1.87324 -0.00000 0.00003 -0.00004 -0.00001 1.87323 D1 -3.13779 -0.00005 0.00018 -0.00053 -0.00034 -3.13814 D2 -0.00370 0.00003 -0.00012 0.00037 0.00025 -0.00345 D3 0.00224 -0.00007 0.00046 -0.00097 -0.00051 0.00173 D4 3.13633 0.00001 0.00016 -0.00007 0.00008 3.13642 D5 -0.00082 -0.00002 0.00015 -0.00028 -0.00013 -0.00095 D6 3.13780 -0.00001 0.00012 -0.00006 0.00006 3.13786 D7 -3.14090 0.00000 -0.00011 0.00015 0.00004 -3.14086 D8 -0.00228 0.00002 -0.00015 0.00037 0.00022 -0.00206 D9 -0.00000 0.00014 0.00000 0.00000 0.00000 -0.00000 D10 -3.13716 0.00006 0.00027 -0.00077 -0.00050 -3.13766 D11 -3.13369 0.00006 0.00032 -0.00094 -0.00063 -3.13432 D12 0.01233 -0.00002 0.00059 -0.00172 -0.00113 0.01120 D13 0.00350 -0.00003 0.00005 -0.00028 -0.00023 0.00327 D14 -3.13321 -0.00004 -0.00003 -0.00021 -0.00024 -3.13346 D15 3.13759 0.00005 -0.00025 0.00062 0.00037 3.13796 D16 0.00088 0.00005 -0.00033 0.00068 0.00035 0.00123 D17 -3.13905 -0.00004 0.00023 -0.00043 -0.00020 -3.13925 D18 0.00458 -0.00006 0.00037 -0.00074 -0.00037 0.00421 D19 -0.00167 0.00003 -0.00003 0.00031 0.00027 -0.00140 D20 -3.14123 0.00001 0.00011 -0.00000 0.00011 -3.14112 D21 3.13891 0.00004 -0.00013 0.00044 0.00031 3.13921 D22 -0.00171 0.00004 -0.00018 0.00052 0.00033 -0.00137 D23 0.00153 -0.00003 0.00013 -0.00030 -0.00017 0.00136 D24 -3.13908 -0.00003 0.00008 -0.00022 -0.00014 -3.13922 D25 0.00090 -0.00002 -0.00004 -0.00017 -0.00022 0.00068 D26 -3.14121 -0.00001 0.00005 -0.00003 0.00002 -3.14120 D27 3.14050 0.00000 -0.00018 0.00013 -0.00006 3.14045 D28 -0.00161 0.00001 -0.00009 0.00027 0.00018 -0.00143 D29 0.00011 -0.00000 0.00002 0.00002 0.00004 0.00015 D30 3.14157 -0.00000 0.00030 -0.00013 0.00017 -3.14145 D31 -3.14096 -0.00001 -0.00007 -0.00013 -0.00020 -3.14116 D32 0.00050 -0.00001 0.00021 -0.00028 -0.00007 0.00043 D33 -0.00025 0.00000 0.00007 -0.00001 0.00006 -0.00019 D34 3.14060 0.00001 -0.00001 0.00012 0.00011 3.14071 D35 3.14147 0.00000 -0.00020 0.00014 -0.00006 3.14141 D36 -0.00086 0.00001 -0.00027 0.00026 -0.00001 -0.00088 D37 -3.14023 -0.00000 -0.00190 0.00052 -0.00138 3.14157 D38 0.00068 0.00000 -0.00174 0.00063 -0.00110 -0.00042 D39 0.00123 -0.00000 -0.00162 0.00036 -0.00125 -0.00003 D40 -3.14105 0.00000 -0.00145 0.00048 -0.00097 3.14117 D41 -0.00061 0.00001 -0.00015 0.00016 0.00001 -0.00060 D42 3.14003 0.00001 -0.00010 0.00008 -0.00002 3.14001 D43 -3.14144 0.00000 -0.00007 0.00003 -0.00004 -3.14148 D44 -0.00080 0.00000 -0.00002 -0.00005 -0.00007 -0.00087 D45 1.03433 0.00001 0.00324 0.00019 0.00343 1.03775 D46 3.13574 -0.00001 0.00280 0.00012 0.00292 3.13866 D47 -1.04836 0.00001 0.00325 0.00021 0.00346 -1.04491 D48 -2.10794 0.00002 0.00340 0.00031 0.00371 -2.10424 D49 -0.00653 -0.00000 0.00296 0.00024 0.00320 -0.00333 D50 2.09255 0.00002 0.00341 0.00032 0.00374 2.09629 D51 0.00552 -0.00000 -0.00011 0.00008 -0.00003 0.00549 D52 -3.11622 -0.00001 -0.00030 0.00003 -0.00027 -3.11649 D53 -3.13308 -0.00001 -0.00007 -0.00014 -0.00022 -3.13330 D54 0.02836 -0.00002 -0.00027 -0.00019 -0.00046 0.02790 D55 -0.00573 0.00001 0.00005 0.00001 0.00006 -0.00568 D56 3.13281 0.00001 0.00001 0.00008 0.00008 3.13289 D57 3.11602 0.00002 0.00024 0.00006 0.00030 3.11631 D58 -0.02863 0.00002 0.00020 0.00013 0.00032 -0.02830 D59 -0.51014 -0.00001 0.00155 -0.00004 0.00151 -0.50863 D60 1.57658 0.00001 0.00159 0.00002 0.00161 1.57819 D61 -2.62050 0.00001 0.00161 0.00002 0.00163 -2.61887 D62 2.65214 -0.00002 0.00135 -0.00010 0.00126 2.65339 D63 -1.54432 -0.00000 0.00139 -0.00004 0.00135 -1.54297 D64 0.54178 0.00000 0.00141 -0.00004 0.00137 0.54315 D65 0.00125 0.00001 -0.00002 0.00010 0.00008 0.00133 D66 3.13808 0.00001 0.00006 0.00003 0.00009 3.13818 D67 -3.13731 0.00000 0.00002 0.00003 0.00005 -3.13726 D68 -0.00048 0.00001 0.00010 -0.00003 0.00007 -0.00041 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006567 0.001800 NO RMS Displacement 0.000971 0.001200 YES Predicted change in Energy=-3.297859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018485 -0.009822 -0.002680 2 6 0 -0.005129 0.001984 1.399648 3 6 0 1.266418 0.004974 2.172050 4 6 0 2.516009 -0.003886 1.534106 5 6 0 3.701645 -0.003870 2.253195 6 6 0 3.695721 0.004224 3.650029 7 6 0 2.456743 0.012114 4.298005 8 6 0 1.276242 0.012122 3.578329 9 1 0 0.346976 0.016897 4.130350 10 1 0 2.441969 0.017583 5.380383 11 6 0 4.943864 0.004792 4.471285 12 8 0 4.888028 0.012031 5.686965 13 6 0 6.286163 -0.004342 3.765805 14 1 0 6.394466 0.870331 3.119262 15 1 0 7.074303 0.000459 4.515561 16 1 0 6.390011 -0.891736 3.135918 17 1 0 4.637650 -0.010551 1.709222 18 1 0 2.579332 -0.009250 0.455153 19 6 0 -1.205228 -0.008520 -0.721460 20 6 0 -2.444366 0.003503 -0.080719 21 6 0 -2.440569 0.020989 1.314276 22 6 0 -1.255273 0.019503 2.035291 23 1 0 -1.321416 0.036909 3.114202 24 1 0 -3.383077 0.038966 1.851062 25 6 0 -3.732213 -0.027352 -0.861197 26 1 0 -3.615746 0.439005 -1.841155 27 1 0 -4.065014 -1.057092 -1.027012 28 1 0 -4.532531 0.491483 -0.330318 29 1 0 -1.164258 -0.014421 -1.805468 30 1 0 0.908075 -0.018713 -0.559841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402442 0.000000 3 C 2.525994 1.487765 0.000000 4 C 2.964019 2.524727 1.403043 0.000000 5 C 4.350675 3.803780 2.436594 1.386658 0.000000 6 C 5.209396 4.331340 2.843578 2.422585 1.396870 7 C 4.962169 3.802813 2.436516 2.764581 2.394010 8 C 3.807943 2.527581 1.406331 2.390843 2.763841 9 H 4.149243 2.753349 2.163435 3.383137 3.844209 10 H 5.918779 4.672770 3.416940 3.847050 3.371431 11 C 6.681429 5.824731 4.337060 3.810719 2.542265 12 O 7.513083 6.505703 5.046854 4.782569 3.632979 13 C 7.345073 6.721539 5.266686 4.381157 2.994616 14 H 7.186594 6.683256 5.286107 4.280117 2.960673 15 H 8.409652 7.734809 6.262874 5.446755 4.061175 16 H 7.190090 6.686642 5.290022 4.285087 2.965606 17 H 4.960867 4.653105 3.402889 2.128865 1.082615 18 H 2.637852 2.751660 2.161407 1.080822 2.119568 19 C 1.387446 2.437098 3.805472 4.351460 5.738117 20 C 2.427173 2.853309 4.341070 5.216612 6.574242 21 C 2.757139 2.437010 3.804968 4.961513 6.213612 22 C 2.384079 1.402573 2.525439 3.804511 4.961760 23 H 3.378575 2.161834 2.754188 4.150204 5.096482 24 H 3.841773 3.408178 4.660685 5.907750 7.096254 25 C 3.811710 4.359293 5.847045 6.691659 8.059914 26 H 4.064692 4.871381 6.334803 7.013342 8.396669 27 H 4.303537 4.846957 6.307626 7.139919 8.496471 28 H 4.553600 4.871321 6.334536 7.307762 8.644164 29 H 2.136086 3.408316 4.661460 4.969631 6.336392 30 H 1.081212 2.161936 2.755395 2.640130 3.964521 6 7 8 9 10 6 C 0.000000 7 C 1.398214 0.000000 8 C 2.420554 1.382576 0.000000 9 H 3.383040 2.116423 1.080872 0.000000 10 H 2.136867 1.082492 2.146240 2.439585 0.000000 11 C 1.494096 2.493161 3.774768 4.609529 2.661973 12 O 2.360247 2.800064 4.182265 4.800440 2.465204 13 C 2.593042 3.866260 5.013454 5.950402 4.169553 14 H 2.883587 4.199004 5.209941 6.190539 4.632718 15 H 3.487689 4.622697 5.873334 6.738366 4.712402 16 H 2.885525 4.199761 5.211844 6.191347 4.631579 17 H 2.157354 3.385065 3.846184 4.926712 4.277759 18 H 3.384337 3.844866 3.384188 4.300136 4.927218 19 C 6.567296 6.213331 4.964504 5.094118 7.108812 20 C 7.184647 6.572227 5.218394 5.052215 7.328035 21 C 6.565826 5.734664 4.352091 3.962410 6.353928 22 C 5.207683 4.347297 2.964724 2.637514 4.985904 23 H 5.045774 3.959354 2.638911 1.953584 4.393064 24 H 7.303894 6.331804 4.969247 4.371376 6.810852 25 C 8.690590 8.057424 6.692949 6.446493 8.779513 26 H 9.154217 8.645614 7.313316 7.179151 9.435259 27 H 9.123054 8.487186 7.133120 6.871499 9.195132 28 H 9.153399 8.396495 7.017775 6.628151 9.026646 29 H 7.306312 7.096811 5.911177 6.125254 8.040046 30 H 5.049208 5.098823 4.154630 4.723769 6.135178 11 12 13 14 15 11 C 0.000000 12 O 1.216983 0.000000 13 C 1.516427 2.376111 0.000000 14 H 2.163647 3.098247 1.093069 0.000000 15 H 2.130903 2.480347 1.087806 1.780029 0.000000 16 H 2.162940 3.095253 1.093166 1.762152 1.779799 17 H 2.779028 3.985679 2.635748 2.418795 3.716576 18 H 4.660529 5.718600 4.970014 4.735651 6.057373 19 C 8.048361 8.842856 8.732497 8.560308 9.796790 20 C 8.677943 9.329001 9.540333 9.440139 10.570282 21 C 8.030991 8.533980 9.064573 9.057439 10.038995 22 C 6.660600 7.146673 7.737474 7.772864 8.691027 23 H 6.410650 6.721378 7.635544 7.760763 8.511946 24 H 8.729529 9.117349 9.857094 9.894434 10.791562 25 C 10.183845 10.825365 11.035285 10.917853 12.070256 26 H 10.644359 11.365257 11.387816 11.180167 12.444971 27 H 10.607486 11.241774 11.455402 11.415221 12.486910 28 H 10.634582 11.188588 11.578783 11.464833 12.587385 29 H 8.758262 9.631585 9.303116 9.064771 10.384099 30 H 6.449836 7.406994 6.901830 6.665335 7.986391 16 17 18 19 20 16 H 0.000000 17 H 2.425432 0.000000 18 H 4.741999 2.410262 0.000000 19 C 8.564291 6.328305 3.963245 0.000000 20 C 9.444280 7.304727 5.052214 1.395047 0.000000 21 C 9.062592 7.089298 5.092977 2.381419 1.395110 22 C 7.777667 5.902014 4.147513 2.757347 2.427282 23 H 7.767171 6.122636 4.721070 3.837689 3.386687 24 H 9.901025 8.022133 6.123823 3.370927 2.148072 25 C 10.917119 8.755680 6.447379 2.530915 1.506202 26 H 11.254213 8.995878 6.622156 2.695291 2.158918 27 H 11.254549 9.182515 6.887824 3.061249 2.155651 28 H 11.542531 9.407656 7.172608 3.387321 2.158902 29 H 9.069397 6.783450 4.373203 1.084798 2.147966 30 H 6.668765 4.365598 1.955353 2.119498 3.386578 21 22 23 24 25 21 C 0.000000 22 C 1.387368 0.000000 23 H 2.119549 1.081076 0.000000 24 H 1.084797 2.135852 2.417844 0.000000 25 C 2.530487 3.811439 4.649716 2.735442 0.000000 26 H 3.393011 4.557922 5.475509 3.721107 1.091500 27 H 3.046755 4.293181 5.086632 3.154314 1.094814 28 H 2.702289 4.069311 4.731027 2.506878 1.091573 29 H 3.370909 3.841987 4.922447 4.277408 2.736093 30 H 3.837617 3.378794 4.297943 4.922373 4.650070 26 27 28 29 30 26 H 0.000000 27 H 1.761527 0.000000 28 H 1.768015 1.761261 0.000000 29 H 2.493323 3.179236 3.711774 0.000000 30 H 4.724005 5.101773 5.469294 2.417885 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2436048 0.2019120 0.1856686 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3151122590 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000012 -0.000265 -0.000012 Rot= 1.000000 0.000069 0.000001 -0.000001 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) = -655.456378147 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0043 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 -0.000060928 -0.000205817 -0.000185500 2 6 -0.000046367 0.000387089 -0.000007806 3 6 0.000018803 -0.000383081 0.000033812 4 6 0.000186176 0.000191978 -0.000020065 5 6 -0.000035158 -0.000018962 -0.000023970 6 6 -0.000093630 0.000020788 -0.000053989 7 6 -0.000004035 -0.000015886 -0.000022828 8 6 0.000045669 0.000016214 0.000144948 9 1 -0.000018030 0.000009187 -0.000047400 10 1 0.000001927 0.000011193 0.000000194 11 6 0.000019387 -0.000008983 0.000035036 12 8 -0.000011043 0.000007302 -0.000009085 13 6 0.000019762 -0.000044033 0.000011836 14 1 0.000002436 0.000017650 0.000003759 15 1 0.000003339 0.000006820 -0.000010007 16 1 0.000003967 0.000011897 -0.000005748 17 1 -0.000008014 0.000009759 0.000005854 18 1 -0.000043820 -0.000035343 0.000018123 19 6 0.000034813 0.000029709 0.000015980 20 6 0.000064168 -0.000040076 0.000075481 21 6 0.000016998 0.000009675 -0.000011964 22 6 -0.000140454 0.000002075 0.000028541 23 1 0.000048761 -0.000009117 -0.000005807 24 1 -0.000001401 -0.000012108 -0.000003715 25 6 0.000022358 -0.000017916 -0.000006664 26 1 -0.000009240 0.000012969 -0.000003555 27 1 -0.000005076 0.000011611 -0.000001230 28 1 -0.000009195 0.000011146 -0.000001216 29 1 -0.000006342 -0.000016975 -0.000001399 30 1 0.000004170 0.000041233 0.000048385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387089 RMS 0.000077895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125738 RMS 0.000029844 Search for a local minimum. Step number 17 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.45D-07 DEPred=-3.30D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 9.66D-03 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00145 0.00807 0.01148 0.01565 Eigenvalues --- 0.01699 0.01758 0.01984 0.02068 0.02095 Eigenvalues --- 0.02119 0.02147 0.02160 0.02174 0.02183 Eigenvalues --- 0.02187 0.02204 0.02210 0.02219 0.02222 Eigenvalues --- 0.02477 0.03573 0.06910 0.07103 0.07175 Eigenvalues --- 0.07184 0.13987 0.15907 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16011 0.16020 0.16021 0.16217 0.16420 Eigenvalues --- 0.22000 0.22007 0.22947 0.23172 0.24019 Eigenvalues --- 0.24851 0.24929 0.24990 0.25000 0.25157 Eigenvalues --- 0.26619 0.30892 0.31667 0.33253 0.34270 Eigenvalues --- 0.34298 0.34415 0.34514 0.34662 0.34950 Eigenvalues --- 0.35057 0.35238 0.35375 0.35410 0.35586 Eigenvalues --- 0.35594 0.35653 0.35684 0.37933 0.41018 Eigenvalues --- 0.42022 0.42232 0.44390 0.45346 0.45649 Eigenvalues --- 0.45839 0.46543 0.46691 0.47972 0.48039 Eigenvalues --- 0.52820 0.53316 0.965191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.37D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41571 0.41014 0.40975 0.40685 0.40418 D62 D50 D48 D47 D45 1 0.40128 -0.00962 -0.00954 -0.00906 -0.00898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.07343296D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.10590 -0.88872 -2.00000 1.78282 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00197350 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65023 0.00008 -0.00003 0.00022 0.00019 2.65042 R2 2.62189 -0.00007 0.00008 -0.00021 -0.00013 2.62176 R3 2.04319 -0.00002 -0.00006 -0.00001 -0.00007 2.04313 R4 2.81147 0.00011 0.00041 -0.00007 0.00034 2.81181 R5 2.65048 0.00005 0.00028 -0.00014 0.00015 2.65063 R6 2.65137 0.00008 0.00015 0.00004 0.00020 2.65156 R7 2.65758 0.00005 0.00011 0.00003 0.00013 2.65772 R8 2.62040 -0.00007 -0.00012 -0.00003 -0.00015 2.62025 R9 2.04246 -0.00002 -0.00005 -0.00001 -0.00006 2.04240 R10 2.63970 -0.00000 -0.00002 -0.00001 -0.00003 2.63967 R11 2.04585 -0.00001 -0.00001 -0.00001 -0.00002 2.04583 R12 2.64224 -0.00001 -0.00005 -0.00001 -0.00006 2.64218 R13 2.82343 0.00005 0.00012 0.00006 0.00017 2.82361 R14 2.61269 -0.00005 -0.00007 -0.00003 -0.00010 2.61259 R15 2.04561 0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04255 -0.00001 -0.00004 -0.00000 -0.00005 2.04251 R17 2.29976 -0.00001 0.00000 -0.00003 -0.00003 2.29974 R18 2.86563 0.00003 0.00006 0.00000 0.00006 2.86569 R19 2.06560 0.00001 0.00001 0.00011 0.00011 2.06572 R20 2.05566 -0.00000 -0.00001 -0.00000 -0.00001 2.05564 R21 2.06578 -0.00001 0.00002 -0.00011 -0.00009 2.06570 R22 2.63626 -0.00000 -0.00023 0.00018 -0.00005 2.63621 R23 2.04997 0.00000 -0.00003 0.00003 -0.00000 2.04997 R24 2.63638 -0.00003 0.00012 -0.00019 -0.00006 2.63631 R25 2.84631 0.00001 0.00008 -0.00003 0.00005 2.84636 R26 2.62175 -0.00005 -0.00026 0.00014 -0.00012 2.62162 R27 2.04997 -0.00000 0.00003 -0.00002 0.00000 2.04997 R28 2.04294 -0.00001 -0.00004 -0.00000 -0.00005 2.04289 R29 2.06264 0.00001 -0.00010 0.00011 0.00001 2.06265 R30 2.06890 -0.00001 -0.00003 -0.00001 -0.00005 2.06885 R31 2.06277 0.00001 0.00017 -0.00009 0.00007 2.06285 A1 2.12487 -0.00002 -0.00011 0.00002 -0.00009 2.12478 A2 2.10270 -0.00003 -0.00032 -0.00003 -0.00034 2.10236 A3 2.05561 0.00006 0.00042 0.00001 0.00043 2.05604 A4 2.12620 0.00002 -0.00000 0.00002 0.00002 2.12621 A5 2.03172 0.00002 0.00013 -0.00003 0.00009 2.03182 A6 2.12524 -0.00004 -0.00012 0.00002 -0.00010 2.12514 A7 2.12365 0.00002 -0.00004 0.00005 0.00002 2.12367 A8 2.12367 -0.00003 -0.00005 -0.00000 -0.00006 2.12361 A9 2.03586 0.00001 0.00009 -0.00005 0.00004 2.03590 A10 2.12436 -0.00001 -0.00006 0.00003 -0.00004 2.12433 A11 2.10147 -0.00004 -0.00036 0.00001 -0.00035 2.10111 A12 2.05735 0.00005 0.00042 -0.00003 0.00039 2.05775 A13 2.11173 -0.00001 -0.00008 0.00000 -0.00008 2.11165 A14 2.06994 0.00001 0.00015 -0.00007 0.00008 2.07002 A15 2.10151 0.00001 -0.00007 0.00007 -0.00000 2.10151 A16 2.05693 0.00005 0.00020 -0.00001 0.00019 2.05712 A17 2.14851 0.00000 -0.00006 0.00006 0.00000 2.14852 A18 2.07774 -0.00005 -0.00015 -0.00004 -0.00019 2.07755 A19 2.11224 -0.00001 -0.00007 0.00002 -0.00005 2.11219 A20 2.06633 0.00000 -0.00009 0.00007 -0.00002 2.06632 A21 2.10461 0.00001 0.00016 -0.00010 0.00006 2.10468 A22 2.12525 -0.00002 -0.00008 0.00001 -0.00007 2.12518 A23 2.09985 -0.00004 -0.00035 -0.00000 -0.00035 2.09950 A24 2.05809 0.00006 0.00043 -0.00001 0.00042 2.05851 A25 2.10686 -0.00003 -0.00004 -0.00002 -0.00006 2.10680 A26 2.07571 0.00002 0.00007 -0.00003 0.00004 2.07575 A27 2.10061 0.00000 -0.00003 0.00006 0.00002 2.10064 A28 1.93699 -0.00001 0.00006 -0.00067 -0.00061 1.93638 A29 1.89721 0.00001 0.00003 0.00007 0.00010 1.89732 A30 1.93590 0.00002 -0.00005 0.00063 0.00058 1.93648 A31 1.90960 -0.00001 0.00003 -0.00036 -0.00033 1.90927 A32 1.87480 -0.00000 -0.00001 0.00000 -0.00001 1.87478 A33 1.90911 -0.00000 -0.00006 0.00033 0.00027 1.90938 A34 2.11978 -0.00002 -0.00007 -0.00001 -0.00008 2.11969 A35 2.07759 0.00001 0.00018 -0.00005 0.00013 2.07772 A36 2.08582 0.00000 -0.00011 0.00006 -0.00005 2.08577 A37 2.04536 0.00006 0.00024 0.00000 0.00024 2.04560 A38 2.11917 -0.00004 0.00024 -0.00034 -0.00010 2.11907 A39 2.11849 -0.00002 -0.00047 0.00034 -0.00013 2.11836 A40 2.11995 -0.00002 -0.00010 0.00001 -0.00009 2.11987 A41 2.08590 0.00000 -0.00005 0.00004 -0.00001 2.08589 A42 2.07732 0.00001 0.00015 -0.00005 0.00010 2.07742 A43 2.12467 -0.00002 -0.00008 0.00001 -0.00007 2.12460 A44 2.10252 -0.00004 -0.00037 0.00002 -0.00035 2.10217 A45 2.05598 0.00006 0.00045 -0.00003 0.00042 2.05640 A46 1.94468 0.00001 -0.00001 0.00002 0.00001 1.94469 A47 1.93656 0.00001 0.00019 0.00003 0.00022 1.93678 A48 1.94458 -0.00000 -0.00007 0.00001 -0.00006 1.94452 A49 1.87373 -0.00000 0.00036 -0.00026 0.00011 1.87384 A50 1.88788 -0.00001 -0.00017 -0.00005 -0.00022 1.88766 A51 1.87323 -0.00000 -0.00031 0.00025 -0.00006 1.87317 D1 -3.13814 -0.00004 -0.00077 -0.00072 -0.00149 -3.13963 D2 -0.00345 0.00003 0.00050 0.00030 0.00081 -0.00264 D3 0.00173 -0.00006 -0.00137 -0.00145 -0.00282 -0.00109 D4 3.13642 0.00001 -0.00009 -0.00043 -0.00052 3.13589 D5 -0.00095 -0.00002 -0.00035 -0.00017 -0.00052 -0.00147 D6 3.13786 -0.00001 -0.00005 -0.00008 -0.00013 3.13772 D7 -3.14086 0.00000 0.00023 0.00055 0.00078 -3.14008 D8 -0.00206 0.00001 0.00053 0.00063 0.00116 -0.00089 D9 -0.00000 0.00013 0.00000 0.00000 0.00000 0.00000 D10 -3.13766 0.00006 -0.00106 -0.00092 -0.00199 -3.13965 D11 -3.13432 0.00005 -0.00134 -0.00107 -0.00242 -3.13674 D12 0.01120 -0.00001 -0.00241 -0.00200 -0.00441 0.00680 D13 0.00327 -0.00002 -0.00037 -0.00030 -0.00067 0.00260 D14 -3.13346 -0.00003 -0.00042 -0.00080 -0.00122 -3.13468 D15 3.13796 0.00004 0.00091 0.00072 0.00162 3.13958 D16 0.00123 0.00004 0.00085 0.00022 0.00107 0.00231 D17 -3.13925 -0.00003 -0.00063 -0.00042 -0.00105 -3.14030 D18 0.00421 -0.00006 -0.00113 -0.00119 -0.00232 0.00189 D19 -0.00140 0.00003 0.00038 0.00046 0.00084 -0.00056 D20 -3.14112 0.00001 -0.00012 -0.00031 -0.00043 -3.14155 D21 3.13921 0.00004 0.00061 0.00052 0.00113 3.14034 D22 -0.00137 0.00003 0.00066 0.00011 0.00077 -0.00060 D23 0.00136 -0.00003 -0.00040 -0.00036 -0.00076 0.00060 D24 -3.13922 -0.00003 -0.00035 -0.00077 -0.00112 -3.14035 D25 0.00068 -0.00001 -0.00019 -0.00029 -0.00048 0.00020 D26 -3.14120 -0.00001 -0.00009 -0.00008 -0.00017 -3.14136 D27 3.14045 0.00001 0.00029 0.00046 0.00076 3.14120 D28 -0.00143 0.00001 0.00039 0.00068 0.00107 -0.00036 D29 0.00015 -0.00000 0.00001 0.00000 0.00001 0.00016 D30 -3.14145 -0.00000 -0.00029 0.00026 -0.00003 -3.14148 D31 -3.14116 -0.00001 -0.00010 -0.00022 -0.00031 -3.14147 D32 0.00043 -0.00001 -0.00040 0.00004 -0.00035 0.00008 D33 -0.00019 0.00000 -0.00003 0.00010 0.00007 -0.00012 D34 3.14071 0.00001 0.00018 0.00030 0.00048 3.14119 D35 3.14141 0.00000 0.00026 -0.00015 0.00011 3.14152 D36 -0.00088 0.00001 0.00047 0.00005 0.00052 -0.00035 D37 3.14157 0.00000 0.00147 -0.00214 -0.00067 3.14090 D38 -0.00042 0.00000 0.00157 -0.00181 -0.00024 -0.00067 D39 -0.00003 0.00000 0.00116 -0.00187 -0.00071 -0.00074 D40 3.14117 0.00000 0.00126 -0.00155 -0.00028 3.14088 D41 -0.00060 0.00001 0.00024 0.00009 0.00033 -0.00027 D42 3.14001 0.00001 0.00019 0.00049 0.00068 3.14069 D43 -3.14148 0.00000 0.00002 -0.00012 -0.00009 -3.14158 D44 -0.00087 0.00000 -0.00003 0.00028 0.00026 -0.00062 D45 1.03775 0.00001 -0.00111 0.00550 0.00439 1.04214 D46 3.13866 -0.00001 -0.00102 0.00469 0.00367 -3.14086 D47 -1.04491 0.00001 -0.00111 0.00553 0.00442 -1.04048 D48 -2.10424 0.00001 -0.00101 0.00583 0.00482 -2.09942 D49 -0.00333 -0.00000 -0.00092 0.00501 0.00410 0.00076 D50 2.09629 0.00001 -0.00101 0.00586 0.00485 2.10114 D51 0.00549 -0.00000 0.00002 0.00002 0.00005 0.00554 D52 -3.11649 -0.00001 -0.00047 -0.00025 -0.00072 -3.11721 D53 -3.13330 -0.00001 -0.00028 -0.00007 -0.00034 -3.13364 D54 0.02790 -0.00002 -0.00077 -0.00034 -0.00111 0.02679 D55 -0.00568 0.00001 0.00011 -0.00002 0.00009 -0.00559 D56 3.13289 0.00001 0.00029 0.00015 0.00044 3.13334 D57 3.11631 0.00001 0.00061 0.00024 0.00086 3.11717 D58 -0.02830 0.00002 0.00080 0.00041 0.00121 -0.02709 D59 -0.50863 -0.00001 0.02200 -0.01764 0.00436 -0.50427 D60 1.57819 0.00000 0.02257 -0.01793 0.00465 1.58284 D61 -2.61887 0.00001 0.02227 -0.01759 0.00468 -2.61420 D62 2.65339 -0.00001 0.02148 -0.01792 0.00356 2.65695 D63 -1.54297 -0.00000 0.02205 -0.01821 0.00384 -1.53913 D64 0.54315 0.00000 0.02174 -0.01787 0.00387 0.54702 D65 0.00133 0.00001 0.00007 0.00017 0.00024 0.00157 D66 3.13818 0.00001 0.00012 0.00065 0.00077 3.13895 D67 -3.13726 0.00000 -0.00011 0.00000 -0.00011 -3.13737 D68 -0.00041 0.00001 -0.00006 0.00048 0.00042 0.00001 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008748 0.001800 NO RMS Displacement 0.001973 0.001200 NO Predicted change in Energy=-4.673476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018541 -0.007981 -0.003004 2 6 0 -0.005154 0.003026 1.399431 3 6 0 1.266546 0.004716 2.171931 4 6 0 2.516237 -0.004636 1.533959 5 6 0 3.701767 -0.004590 2.253067 6 6 0 3.695668 0.004606 3.649877 7 6 0 2.456761 0.013554 4.297904 8 6 0 1.276296 0.013442 3.578272 9 1 0 0.346831 0.019715 4.129895 10 1 0 2.442075 0.020338 5.380276 11 6 0 4.943781 0.005215 4.471348 12 8 0 4.887720 0.014140 5.686991 13 6 0 6.286219 -0.005446 3.766087 14 1 0 6.396377 0.871063 3.122247 15 1 0 7.074296 -0.004170 4.515913 16 1 0 6.388394 -0.891037 3.133475 17 1 0 4.637832 -0.011819 1.709226 18 1 0 2.579184 -0.011596 0.455027 19 6 0 -1.205311 -0.007220 -0.721609 20 6 0 -2.444311 0.002820 -0.080622 21 6 0 -2.440590 0.018944 1.314357 22 6 0 -1.255315 0.018155 2.035279 23 1 0 -1.320971 0.033682 3.114223 24 1 0 -3.383151 0.034942 1.851115 25 6 0 -3.732231 -0.027697 -0.861042 26 1 0 -3.615073 0.436454 -1.841971 27 1 0 -4.066928 -1.057159 -1.024592 28 1 0 -4.531667 0.493751 -0.331314 29 1 0 -1.164609 -0.012335 -1.805631 30 1 0 0.908174 -0.014562 -0.559868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402542 0.000000 3 C 2.526252 1.487945 0.000000 4 C 2.964349 2.524989 1.403148 0.000000 5 C 4.350926 3.803947 2.436590 1.386577 0.000000 6 C 5.209515 4.331351 2.843407 2.422448 1.396854 7 C 4.962399 3.802932 2.436484 2.764645 2.394103 8 C 3.808228 2.527761 1.406403 2.391024 2.763947 9 H 4.149110 2.753108 2.163267 3.383164 3.844304 10 H 5.919048 4.672939 3.416956 3.847113 3.371481 11 C 6.681664 5.824829 4.336978 3.810685 2.542335 12 O 7.513184 6.505653 5.046647 4.782464 3.632998 13 C 7.345478 6.721793 5.266740 4.381228 2.994766 14 H 7.189651 6.685895 5.288557 4.283106 2.963641 15 H 8.410051 7.735058 6.262930 5.446829 4.061333 16 H 7.187913 6.684588 5.287747 4.282261 2.962916 17 H 4.961204 4.653333 3.402931 2.128834 1.082604 18 H 2.637798 2.751530 2.161260 1.080789 2.119714 19 C 1.387377 2.437066 3.805626 4.351725 5.738302 20 C 2.427036 2.853075 4.341020 5.216700 6.574224 21 C 2.757261 2.436973 3.805061 4.961745 6.213717 22 C 2.384301 1.402652 2.525596 3.804792 4.961916 23 H 3.378634 2.161672 2.753906 4.150045 5.096171 24 H 3.841901 3.408211 4.660850 5.908040 7.096421 25 C 3.811576 4.359103 5.847028 6.691779 8.059933 26 H 4.063787 4.870940 6.334667 7.013161 8.396428 27 H 4.305097 4.847462 6.308033 7.140872 8.497269 28 H 4.552782 4.870893 6.334402 7.307570 8.643888 29 H 2.136107 3.408371 4.661738 4.970065 6.336773 30 H 1.081175 2.161788 2.755272 2.640090 3.964449 6 7 8 9 10 6 C 0.000000 7 C 1.398181 0.000000 8 C 2.420447 1.382522 0.000000 9 H 3.383098 2.116618 1.080848 0.000000 10 H 2.136825 1.082492 2.146230 2.439979 0.000000 11 C 1.494189 2.493074 3.774665 4.609636 2.661750 12 O 2.360278 2.799843 4.181994 4.800443 2.464811 13 C 2.593175 3.866256 5.013477 5.950573 4.169378 14 H 2.884956 4.199770 5.211401 6.191701 4.632379 15 H 3.487868 4.622712 5.873353 6.738573 4.712239 16 H 2.884375 4.199037 5.210515 6.190541 4.631647 17 H 2.157329 3.385109 3.846283 4.926796 4.277731 18 H 3.384356 3.844909 3.384199 4.299888 4.927260 19 C 6.567315 6.213430 4.964653 5.093815 7.108950 20 C 7.184425 6.572071 5.218289 5.051654 7.327924 21 C 6.565708 5.734600 4.352079 3.961940 6.353906 22 C 5.207623 4.347298 2.964777 2.637098 4.985950 23 H 5.045240 3.958885 2.638475 1.952780 4.392686 24 H 7.303845 6.331810 4.969304 4.371022 6.810906 25 C 8.690404 8.057298 6.692873 6.445963 8.779430 26 H 9.153897 8.645466 7.313239 7.178686 9.435202 27 H 9.123372 8.487280 7.133204 6.870929 9.195132 28 H 9.153042 8.396331 7.017692 6.627732 9.026596 29 H 7.306514 7.097051 5.911438 6.125026 8.040304 30 H 5.049004 5.098712 4.154576 4.723362 6.135093 11 12 13 14 15 11 C 0.000000 12 O 1.216968 0.000000 13 C 1.516459 2.376143 0.000000 14 H 2.163285 3.096494 1.093129 0.000000 15 H 2.131002 2.480498 1.087799 1.779863 0.000000 16 H 2.163349 3.097065 1.093120 1.762154 1.779924 17 H 2.779067 3.985690 2.635886 2.422518 3.716707 18 H 4.660733 5.718693 4.970439 4.739632 6.057795 19 C 8.048495 8.842829 8.732836 8.563426 9.797118 20 C 8.677807 9.328674 9.540408 9.442986 10.570338 21 C 8.030922 8.533703 9.064699 9.060164 10.039101 22 C 6.660584 7.146460 7.737634 7.775432 8.691171 23 H 6.410126 6.720667 7.635169 7.762651 8.511561 24 H 8.729507 9.117110 9.857254 9.897174 10.791704 25 C 10.183744 10.825065 11.035404 10.920763 12.070344 26 H 10.644150 11.364907 11.387764 11.183089 12.445057 27 H 10.607868 11.241831 11.456193 11.419067 12.487308 28 H 10.634300 11.188157 11.578624 11.466978 12.587370 29 H 8.758606 9.631758 9.303704 9.068235 10.384678 30 H 6.449778 7.406811 6.901980 6.668034 7.986533 16 17 18 19 20 16 H 0.000000 17 H 2.421978 0.000000 18 H 4.738943 2.410611 0.000000 19 C 8.561959 6.328609 3.963192 0.000000 20 C 9.441719 7.304828 5.051992 1.395022 0.000000 21 C 9.060255 7.089494 5.092889 2.381545 1.395076 22 C 7.775535 5.902235 4.147465 2.757458 2.427135 23 H 7.764650 6.122370 4.720656 3.837793 3.386721 24 H 9.898736 8.022374 6.123779 3.371005 2.148037 25 C 10.914603 8.755825 6.447190 2.530847 1.506229 26 H 11.251073 8.995687 6.621614 2.694256 2.158952 27 H 11.253038 9.183645 6.888635 3.063173 2.155812 28 H 11.539936 9.407396 7.172022 3.386435 2.158915 29 H 9.067234 6.783991 4.373392 1.084798 2.147912 30 H 6.666468 4.365677 1.955069 2.119677 3.386611 21 22 23 24 25 21 C 0.000000 22 C 1.387302 0.000000 23 H 2.119736 1.081052 0.000000 24 H 1.084798 2.135857 2.418270 0.000000 25 C 2.530389 3.811285 4.649803 2.735247 0.000000 26 H 3.393542 4.558125 5.476220 3.722081 1.091506 27 H 3.045268 4.292352 5.085273 3.151179 1.094789 28 H 2.703012 4.069574 4.732014 2.508504 1.091613 29 H 3.370969 3.842102 4.922553 4.277378 2.735904 30 H 3.837716 3.378837 4.297716 4.922475 4.650187 26 27 28 29 30 26 H 0.000000 27 H 1.761580 0.000000 28 H 1.767912 1.761233 0.000000 29 H 2.491487 3.182002 3.710366 0.000000 30 H 4.723025 5.104373 5.468316 2.418338 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2434575 0.2019124 0.1856678 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3090401852 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000012 -0.000183 -0.000073 Rot= 1.000000 0.000054 0.000003 -0.000008 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) = -655.456378755 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0043 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 -0.000004352 -0.000076780 -0.000010256 2 6 -0.000013629 0.000126714 -0.000007777 3 6 0.000011098 -0.000124361 0.000009795 4 6 0.000011640 0.000068781 -0.000000217 5 6 -0.000006545 -0.000001114 -0.000008433 6 6 -0.000012928 0.000002314 -0.000003804 7 6 -0.000008787 -0.000001623 -0.000002067 8 6 0.000003814 -0.000003945 0.000007079 9 1 -0.000002911 0.000003865 -0.000000402 10 1 0.000001289 0.000002055 -0.000000158 11 6 0.000005580 0.000003215 -0.000000346 12 8 -0.000002020 -0.000004125 0.000004016 13 6 0.000003765 0.000000768 -0.000000882 14 1 -0.000000589 -0.000000570 -0.000000313 15 1 -0.000000686 -0.000000649 0.000000051 16 1 0.000002341 0.000000019 0.000001333 17 1 -0.000001110 -0.000000094 0.000001460 18 1 -0.000001716 -0.000006974 -0.000001970 19 6 0.000011814 -0.000004117 0.000000329 20 6 0.000006910 0.000014373 0.000005688 21 6 0.000003712 0.000002947 0.000005705 22 6 -0.000007776 -0.000002044 -0.000000144 23 1 0.000001335 -0.000000309 0.000002038 24 1 0.000000857 0.000000177 -0.000000937 25 6 -0.000003189 0.000001238 -0.000002652 26 1 0.000000849 -0.000002123 0.000003355 27 1 -0.000002665 -0.000003939 -0.000002844 28 1 0.000001651 -0.000004285 -0.000000269 29 1 -0.000000679 0.000002468 0.000001737 30 1 0.000002927 0.000008116 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126714 RMS 0.000022180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054559 RMS 0.000007661 Search for a local minimum. Step number 18 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.08D-07 DEPred=-4.67D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.71D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00161 0.00755 0.00992 0.01555 Eigenvalues --- 0.01688 0.01758 0.01968 0.02068 0.02093 Eigenvalues --- 0.02119 0.02147 0.02163 0.02174 0.02180 Eigenvalues --- 0.02184 0.02199 0.02204 0.02219 0.02222 Eigenvalues --- 0.02435 0.03584 0.06904 0.07103 0.07173 Eigenvalues --- 0.07186 0.13760 0.15916 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16012 0.16020 0.16025 0.16220 0.16489 Eigenvalues --- 0.22000 0.22007 0.22947 0.23169 0.24018 Eigenvalues --- 0.24868 0.24918 0.24987 0.25001 0.25111 Eigenvalues --- 0.26165 0.30867 0.31686 0.33108 0.34250 Eigenvalues --- 0.34309 0.34415 0.34511 0.34655 0.34954 Eigenvalues --- 0.35057 0.35280 0.35375 0.35414 0.35587 Eigenvalues --- 0.35594 0.35654 0.35680 0.38148 0.41037 Eigenvalues --- 0.42028 0.42232 0.44410 0.45401 0.45654 Eigenvalues --- 0.45872 0.46506 0.46690 0.47977 0.48517 Eigenvalues --- 0.51338 0.53604 0.965691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.68D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41586 0.41011 0.40986 0.40707 0.40411 D62 D58 D54 D57 D50 1 0.40132 0.00814 -0.00751 0.00730 -0.00730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.24103855D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50586 -2.00000 1.84736 -0.35321 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00638930 RMS(Int)= 0.00006862 Iteration 2 RMS(Cart)= 0.00007100 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65042 0.00000 0.00015 0.00005 0.00020 2.65062 R2 2.62176 -0.00001 -0.00020 -0.00002 -0.00022 2.62154 R3 2.04313 0.00000 0.00002 -0.00001 0.00000 2.04313 R4 2.81181 0.00000 -0.00015 0.00017 0.00002 2.81183 R5 2.65063 0.00000 -0.00021 0.00002 -0.00019 2.65044 R6 2.65156 0.00000 -0.00004 0.00004 0.00000 2.65157 R7 2.65772 0.00000 -0.00003 0.00004 0.00001 2.65772 R8 2.62025 -0.00001 0.00001 -0.00002 -0.00001 2.62024 R9 2.04240 0.00000 0.00002 -0.00001 0.00000 2.04240 R10 2.63967 0.00000 0.00000 -0.00000 -0.00000 2.63967 R11 2.04583 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R12 2.64218 0.00000 0.00002 -0.00001 0.00001 2.64219 R13 2.82361 0.00001 0.00001 0.00003 0.00003 2.82364 R14 2.61259 -0.00001 -0.00001 -0.00001 -0.00002 2.61256 R15 2.04561 -0.00000 -0.00000 0.00000 -0.00000 2.04561 R16 2.04251 0.00000 0.00002 -0.00001 0.00001 2.04251 R17 2.29974 0.00000 -0.00001 0.00001 0.00000 2.29974 R18 2.86569 0.00001 -0.00001 0.00002 0.00001 2.86571 R19 2.06572 -0.00000 -0.00003 0.00002 -0.00001 2.06571 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06570 -0.00000 0.00001 -0.00001 0.00001 2.06570 R22 2.63621 0.00000 0.00022 0.00000 0.00022 2.63643 R23 2.04997 -0.00000 0.00002 0.00000 0.00002 2.04999 R24 2.63631 0.00000 -0.00018 -0.00003 -0.00021 2.63610 R25 2.84636 0.00000 -0.00003 0.00003 0.00001 2.84637 R26 2.62162 -0.00001 0.00018 0.00000 0.00019 2.62181 R27 2.04997 -0.00000 -0.00003 0.00000 -0.00003 2.04994 R28 2.04289 0.00000 0.00002 -0.00001 0.00001 2.04290 R29 2.06265 -0.00000 0.00010 0.00001 0.00011 2.06276 R30 2.06885 0.00000 0.00004 0.00000 0.00004 2.06890 R31 2.06285 -0.00000 -0.00016 0.00000 -0.00016 2.06269 A1 2.12478 -0.00001 0.00002 -0.00003 -0.00001 2.12477 A2 2.10236 0.00000 0.00007 -0.00012 -0.00005 2.10231 A3 2.05604 0.00000 -0.00009 0.00015 0.00006 2.05610 A4 2.12621 -0.00000 -0.00003 -0.00002 -0.00005 2.12616 A5 2.03182 0.00001 -0.00001 0.00004 0.00003 2.03185 A6 2.12514 -0.00000 0.00004 -0.00002 0.00002 2.12517 A7 2.12367 -0.00000 0.00001 -0.00002 -0.00001 2.12366 A8 2.12361 -0.00000 -0.00001 -0.00001 -0.00002 2.12359 A9 2.03590 0.00001 -0.00000 0.00003 0.00003 2.03593 A10 2.12433 -0.00000 0.00001 -0.00002 -0.00002 2.12431 A11 2.10111 0.00000 0.00011 -0.00012 -0.00001 2.10111 A12 2.05775 0.00000 -0.00012 0.00014 0.00002 2.05777 A13 2.11165 -0.00000 0.00002 -0.00003 -0.00001 2.11165 A14 2.07002 0.00000 -0.00005 0.00006 0.00001 2.07003 A15 2.10151 0.00000 0.00004 -0.00004 -0.00000 2.10151 A16 2.05712 0.00001 -0.00004 0.00006 0.00002 2.05714 A17 2.14852 -0.00000 0.00003 -0.00003 -0.00000 2.14851 A18 2.07755 -0.00000 0.00002 -0.00003 -0.00002 2.07754 A19 2.11219 -0.00000 0.00002 -0.00002 -0.00001 2.11218 A20 2.06632 -0.00000 0.00004 -0.00005 -0.00001 2.06631 A21 2.10468 0.00000 -0.00006 0.00007 0.00002 2.10469 A22 2.12518 -0.00000 0.00001 -0.00002 -0.00002 2.12516 A23 2.09950 0.00000 0.00010 -0.00012 -0.00002 2.09948 A24 2.05851 0.00000 -0.00011 0.00014 0.00003 2.05854 A25 2.10680 -0.00000 -0.00001 -0.00001 -0.00002 2.10678 A26 2.07575 0.00001 -0.00001 0.00003 0.00002 2.07577 A27 2.10064 -0.00000 0.00002 -0.00002 -0.00000 2.10063 A28 1.93638 -0.00000 0.00011 -0.00006 0.00006 1.93643 A29 1.89732 -0.00000 0.00000 -0.00001 -0.00001 1.89731 A30 1.93648 0.00000 -0.00012 0.00008 -0.00004 1.93644 A31 1.90927 0.00000 0.00006 -0.00002 0.00004 1.90930 A32 1.87478 -0.00000 0.00001 -0.00000 0.00000 1.87479 A33 1.90938 -0.00000 -0.00007 0.00002 -0.00005 1.90933 A34 2.11969 -0.00000 0.00000 -0.00002 -0.00002 2.11967 A35 2.07772 0.00000 -0.00005 0.00006 0.00001 2.07773 A36 2.08577 0.00000 0.00005 -0.00004 0.00001 2.08578 A37 2.04560 0.00001 -0.00004 0.00007 0.00003 2.04563 A38 2.11907 -0.00000 -0.00035 -0.00006 -0.00041 2.11866 A39 2.11836 -0.00000 0.00039 -0.00001 0.00038 2.11874 A40 2.11987 -0.00000 0.00003 -0.00003 0.00000 2.11987 A41 2.08589 0.00000 0.00002 -0.00004 -0.00002 2.08587 A42 2.07742 0.00000 -0.00004 0.00006 0.00002 2.07744 A43 2.12460 -0.00000 0.00000 -0.00003 -0.00002 2.12457 A44 2.10217 0.00000 0.00013 -0.00011 0.00002 2.10220 A45 2.05640 0.00000 -0.00014 0.00014 0.00000 2.05641 A46 1.94469 -0.00000 0.00002 -0.00001 0.00001 1.94470 A47 1.93678 0.00000 -0.00012 0.00006 -0.00006 1.93672 A48 1.94452 -0.00000 0.00008 -0.00002 0.00005 1.94458 A49 1.87384 -0.00000 -0.00037 -0.00001 -0.00038 1.87346 A50 1.88766 0.00000 0.00012 -0.00004 0.00008 1.88774 A51 1.87317 -0.00000 0.00027 0.00002 0.00029 1.87346 D1 -3.13963 -0.00001 -0.00001 -0.00011 -0.00012 -3.13974 D2 -0.00264 0.00001 -0.00009 0.00015 0.00006 -0.00259 D3 -0.00109 -0.00002 -0.00027 -0.00017 -0.00044 -0.00153 D4 3.13589 0.00000 -0.00035 0.00008 -0.00027 3.13563 D5 -0.00147 -0.00001 -0.00001 -0.00009 -0.00010 -0.00157 D6 3.13772 -0.00000 -0.00015 0.00001 -0.00014 3.13758 D7 -3.14008 0.00000 0.00025 -0.00003 0.00022 -3.13987 D8 -0.00089 0.00000 0.00010 0.00007 0.00017 -0.00072 D9 0.00000 0.00005 -0.00000 0.00000 -0.00000 -0.00000 D10 -3.13965 0.00003 0.00001 -0.00016 -0.00016 -3.13981 D11 -3.13674 0.00003 0.00009 -0.00027 -0.00018 -3.13692 D12 0.00680 0.00001 0.00010 -0.00043 -0.00034 0.00646 D13 0.00260 -0.00001 0.00007 -0.00011 -0.00004 0.00256 D14 -3.13468 -0.00001 -0.00006 0.00004 -0.00003 -3.13471 D15 3.13958 0.00001 -0.00001 0.00015 0.00014 3.13972 D16 0.00231 0.00001 -0.00014 0.00029 0.00015 0.00245 D17 -3.14030 -0.00001 -0.00003 -0.00009 -0.00011 -3.14041 D18 0.00189 -0.00002 -0.00023 -0.00008 -0.00032 0.00157 D19 -0.00056 0.00001 -0.00003 0.00007 0.00004 -0.00052 D20 -3.14155 0.00001 -0.00024 0.00007 -0.00017 3.14146 D21 3.14034 0.00001 -0.00004 0.00010 0.00006 3.14040 D22 -0.00060 0.00001 -0.00024 0.00022 -0.00002 -0.00062 D23 0.00060 -0.00001 -0.00003 -0.00006 -0.00008 0.00051 D24 -3.14035 -0.00001 -0.00023 0.00006 -0.00017 -3.14051 D25 0.00020 -0.00000 0.00007 -0.00005 0.00002 0.00021 D26 -3.14136 -0.00000 -0.00004 0.00002 -0.00003 -3.14139 D27 3.14120 0.00000 0.00027 -0.00006 0.00022 3.14142 D28 -0.00036 0.00000 0.00016 0.00001 0.00018 -0.00018 D29 0.00016 -0.00000 -0.00004 0.00002 -0.00002 0.00013 D30 -3.14148 -0.00000 -0.00006 -0.00003 -0.00009 -3.14157 D31 -3.14147 -0.00000 0.00007 -0.00005 0.00002 -3.14145 D32 0.00008 -0.00000 0.00005 -0.00010 -0.00005 0.00003 D33 -0.00012 0.00000 -0.00002 -0.00000 -0.00003 -0.00015 D34 3.14119 0.00000 0.00002 0.00001 0.00003 3.14123 D35 3.14152 0.00000 -0.00000 0.00004 0.00004 3.14156 D36 -0.00035 0.00000 0.00005 0.00005 0.00010 -0.00025 D37 3.14090 0.00000 0.00046 0.00019 0.00065 3.14154 D38 -0.00067 0.00000 0.00031 0.00029 0.00060 -0.00007 D39 -0.00074 0.00000 0.00043 0.00014 0.00058 -0.00017 D40 3.14088 0.00000 0.00029 0.00024 0.00053 3.14141 D41 -0.00027 0.00000 0.00006 0.00002 0.00008 -0.00019 D42 3.14069 0.00000 0.00025 -0.00009 0.00016 3.14085 D43 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14156 D44 -0.00062 0.00000 0.00020 -0.00010 0.00010 -0.00052 D45 1.04214 0.00000 -0.00095 0.00033 -0.00062 1.04152 D46 -3.14086 0.00000 -0.00081 0.00025 -0.00055 -3.14141 D47 -1.04048 -0.00000 -0.00096 0.00032 -0.00064 -1.04112 D48 -2.09942 -0.00000 -0.00109 0.00042 -0.00067 -2.10009 D49 0.00076 -0.00000 -0.00095 0.00035 -0.00060 0.00016 D50 2.10114 -0.00000 -0.00110 0.00042 -0.00069 2.10046 D51 0.00554 -0.00000 0.00012 -0.00000 0.00011 0.00565 D52 -3.11721 0.00000 0.00052 0.00001 0.00053 -3.11668 D53 -3.13364 -0.00000 0.00026 -0.00011 0.00016 -3.13348 D54 0.02679 0.00000 0.00067 -0.00010 0.00057 0.02737 D55 -0.00559 0.00000 -0.00014 0.00004 -0.00009 -0.00568 D56 3.13334 0.00000 -0.00012 0.00006 -0.00006 3.13328 D57 3.11717 -0.00000 -0.00055 0.00003 -0.00052 3.11665 D58 -0.02709 -0.00000 -0.00053 0.00005 -0.00049 -0.02758 D59 -0.50427 -0.00000 -0.02311 -0.00090 -0.02401 -0.52828 D60 1.58284 -0.00000 -0.02364 -0.00087 -0.02452 1.55832 D61 -2.61420 -0.00000 -0.02333 -0.00083 -0.02415 -2.63835 D62 2.65695 0.00000 -0.02268 -0.00089 -0.02357 2.63338 D63 -1.53913 0.00000 -0.02322 -0.00086 -0.02408 -1.56321 D64 0.54702 0.00000 -0.02290 -0.00082 -0.02372 0.52330 D65 0.00157 0.00000 0.00004 0.00002 0.00006 0.00163 D66 3.13895 0.00000 0.00017 -0.00012 0.00005 3.13900 D67 -3.13737 0.00000 0.00002 0.00000 0.00003 -3.13734 D68 0.00001 0.00000 0.00016 -0.00014 0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.039029 0.001800 NO RMS Displacement 0.006389 0.001200 NO Predicted change in Energy=-1.133363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018698 -0.009095 -0.002888 2 6 0 -0.005289 0.003385 1.399641 3 6 0 1.266469 0.004954 2.172063 4 6 0 2.516108 -0.005992 1.534009 5 6 0 3.701673 -0.005928 2.253046 6 6 0 3.695648 0.004866 3.649844 7 6 0 2.456788 0.015422 4.297948 8 6 0 1.276290 0.015345 3.578396 9 1 0 0.346842 0.023050 4.130038 10 1 0 2.442192 0.023484 5.380312 11 6 0 4.943818 0.005453 4.471260 12 8 0 4.887802 0.015132 5.686900 13 6 0 6.286236 -0.006251 3.765961 14 1 0 6.396558 0.869449 3.121057 15 1 0 7.074335 -0.004274 4.515763 16 1 0 6.388223 -0.892636 3.134424 17 1 0 4.637706 -0.014453 1.709173 18 1 0 2.578962 -0.014434 0.455080 19 6 0 -1.205383 -0.008358 -0.721405 20 6 0 -2.444453 0.003007 -0.080318 21 6 0 -2.440695 0.020624 1.314530 22 6 0 -1.255322 0.019885 2.035481 23 1 0 -1.320947 0.036561 3.114414 24 1 0 -3.383232 0.037741 1.851263 25 6 0 -3.732104 -0.028230 -0.861161 26 1 0 -3.620829 0.455970 -1.833108 27 1 0 -4.054019 -1.058415 -1.044744 28 1 0 -4.537687 0.473098 -0.321585 29 1 0 -1.164719 -0.014509 -1.805435 30 1 0 0.908037 -0.016536 -0.559711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402648 0.000000 3 C 2.526315 1.487954 0.000000 4 C 2.964339 2.524992 1.403150 0.000000 5 C 4.350910 3.803940 2.436574 1.386571 0.000000 6 C 5.209512 4.331322 2.843369 2.422434 1.396852 7 C 4.962442 3.802914 2.436464 2.764658 2.394122 8 C 3.808306 2.527759 1.406406 2.391051 2.763963 9 H 4.149185 2.753081 2.163264 3.383183 3.844325 10 H 5.919112 4.672934 3.416947 3.847126 3.371490 11 C 6.681675 5.824818 4.336957 3.810688 2.542346 12 O 7.513190 6.505618 5.046606 4.782455 3.633001 13 C 7.345504 6.721819 5.266754 4.381264 2.994808 14 H 7.189324 6.685580 5.288265 4.282874 2.963466 15 H 8.410074 7.735072 6.262932 5.446860 4.061371 16 H 7.188324 6.685007 5.288115 4.282608 2.963212 17 H 4.961177 4.653335 3.402922 2.128833 1.082602 18 H 2.637727 2.751520 2.161259 1.080791 2.119725 19 C 1.387259 2.437047 3.805574 4.351597 5.738168 20 C 2.427020 2.853033 4.340987 5.216637 6.574157 21 C 2.757271 2.436954 3.805085 4.961731 6.213711 22 C 2.384330 1.402551 2.525531 3.804711 4.961835 23 H 3.378685 2.161598 2.753861 4.149998 5.096124 24 H 3.841895 3.408173 4.660870 5.908026 7.096423 25 C 3.811349 4.359056 5.846989 6.691598 8.059766 26 H 4.067104 4.871101 6.334863 7.015189 8.398157 27 H 4.297715 4.847129 6.307631 7.136115 8.493169 28 H 4.555802 4.870922 6.334482 7.309499 8.645533 29 H 2.136017 3.408388 4.661711 4.969955 6.336649 30 H 1.081178 2.161855 2.755272 2.640013 3.964356 6 7 8 9 10 6 C 0.000000 7 C 1.398186 0.000000 8 C 2.420436 1.382509 0.000000 9 H 3.383108 2.116631 1.080852 0.000000 10 H 2.136824 1.082492 2.146228 2.440016 0.000000 11 C 1.494206 2.493081 3.774661 4.609656 2.661735 12 O 2.360282 2.799824 4.181962 4.800437 2.464766 13 C 2.593213 3.866284 5.013503 5.950615 4.169375 14 H 2.884793 4.199550 5.211123 6.191405 4.632159 15 H 3.487897 4.622723 5.873361 6.738597 4.712214 16 H 2.884636 4.199349 5.210892 6.190962 4.631895 17 H 2.157325 3.385122 3.846297 4.926815 4.277731 18 H 3.384358 3.844926 3.384220 4.299893 4.927276 19 C 6.567199 6.213371 4.964631 5.093809 7.108922 20 C 7.184355 6.572027 5.218263 5.051617 7.327906 21 C 6.565717 5.734645 4.352136 3.962001 6.353989 22 C 5.207542 4.347245 2.964737 2.637064 4.985932 23 H 5.045188 3.958849 2.638441 1.952741 4.392685 24 H 7.303870 6.331872 4.969369 4.371096 6.811017 25 C 8.690325 8.057338 6.692950 6.446123 8.779555 26 H 9.154075 8.644152 7.311655 7.175579 9.432958 27 H 9.122887 8.490472 7.137127 6.878628 9.200686 28 H 9.153103 8.394774 7.015819 6.624055 9.023995 29 H 7.306409 7.097007 5.911435 6.125036 8.040287 30 H 5.048919 5.098677 4.154583 4.723373 6.135071 11 12 13 14 15 11 C 0.000000 12 O 1.216968 0.000000 13 C 1.516467 2.376149 0.000000 14 H 2.163328 3.096732 1.093125 0.000000 15 H 2.131004 2.480497 1.087799 1.779881 0.000000 16 H 2.163331 3.096843 1.093123 1.762156 1.779897 17 H 2.779069 3.985691 2.635924 2.422449 3.716747 18 H 4.660755 5.718702 4.970501 4.739485 6.057856 19 C 8.048393 8.842728 8.732744 8.562977 9.797024 20 C 8.677754 9.328607 9.540382 9.442616 10.570304 21 C 8.030952 8.533728 9.064743 9.059861 10.039138 22 C 6.660522 7.146387 7.737593 7.775056 8.691120 23 H 6.410092 6.720618 7.635155 7.762321 8.511534 24 H 8.729558 9.117161 9.857313 9.896888 10.791757 25 C 10.183686 10.825052 11.035301 10.920333 12.070252 26 H 10.644303 11.364051 11.389169 11.183146 12.446144 27 H 10.607506 11.243829 11.452983 11.414251 12.484819 28 H 10.634330 11.187111 11.579945 11.470248 12.588362 29 H 8.758511 9.631665 9.303615 9.067779 10.384587 30 H 6.449703 7.406732 6.901925 6.667599 7.986476 16 17 18 19 20 16 H 0.000000 17 H 2.422159 0.000000 18 H 4.739260 2.410638 0.000000 19 C 8.562255 6.328463 3.963007 0.000000 20 C 9.442081 7.304762 5.051896 1.395139 0.000000 21 C 9.060675 7.089480 5.092822 2.381568 1.394965 22 C 7.775869 5.902155 4.147358 2.757483 2.427123 23 H 7.764993 6.122324 4.720588 3.837822 3.386695 24 H 9.899163 8.022366 6.123708 3.371019 2.147911 25 C 10.914802 8.755599 6.446877 2.530660 1.506232 26 H 11.255053 8.998469 6.625292 2.699233 2.159006 27 H 11.248704 9.177146 6.880102 3.053178 2.155792 28 H 11.540569 9.410075 7.175485 3.390561 2.158894 29 H 9.067538 6.783849 4.373223 1.084810 2.148035 30 H 6.666829 4.365577 1.954941 2.119613 3.386649 21 22 23 24 25 21 C 0.000000 22 C 1.387400 0.000000 23 H 2.119828 1.081055 0.000000 24 H 1.084782 2.135944 2.418381 0.000000 25 C 2.530564 3.811469 4.650061 2.735564 0.000000 26 H 3.389671 4.555412 5.472050 3.715637 1.091564 27 H 3.055048 4.299213 5.095807 3.168340 1.094812 28 H 2.697959 4.066335 4.726951 2.498714 1.091530 29 H 3.370984 3.842139 4.922594 4.277379 2.735563 30 H 3.837729 3.378827 4.297718 4.922472 4.649937 26 27 28 29 30 26 H 0.000000 27 H 1.761401 0.000000 28 H 1.767943 1.761371 0.000000 29 H 2.500918 3.164877 3.717053 0.000000 30 H 4.728153 5.093405 5.472875 2.418295 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2434172 0.2019146 0.1856695 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3102248106 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000122 -0.001193 0.000131 Rot= 1.000000 0.000275 -0.000008 0.000153 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456378861 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0043 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 -0.000001785 -0.000046844 -0.000002249 2 6 -0.000005945 0.000100578 -0.000001427 3 6 0.000004437 -0.000102998 0.000003638 4 6 0.000000126 0.000051733 -0.000000227 5 6 -0.000000803 0.000000437 -0.000001262 6 6 -0.000001544 0.000000557 0.000000208 7 6 -0.000002312 0.000000547 -0.000000082 8 6 0.000000618 -0.000000840 -0.000000235 9 1 0.000000951 0.000000677 0.000000013 10 1 0.000000756 0.000000628 -0.000000043 11 6 -0.000000242 -0.000000439 -0.000001911 12 8 0.000000051 0.000000018 0.000001468 13 6 0.000000302 -0.000000278 -0.000000014 14 1 -0.000000686 0.000000003 -0.000000007 15 1 -0.000000670 -0.000000304 0.000000605 16 1 0.000000504 0.000000343 0.000000453 17 1 0.000000190 -0.000000594 0.000000974 18 1 0.000000575 -0.000000506 0.000001084 19 6 0.000004363 0.000001866 -0.000000214 20 6 -0.000000636 -0.000012757 0.000005359 21 6 -0.000000046 0.000003235 -0.000001482 22 6 0.000003097 0.000006667 -0.000000140 23 1 -0.000000764 -0.000000868 -0.000001048 24 1 0.000000062 -0.000003596 -0.000000670 25 6 -0.000000073 -0.000008982 -0.000001651 26 1 -0.000000691 0.000004691 -0.000001890 27 1 0.000002657 0.000006414 0.000001134 28 1 -0.000001182 0.000005097 -0.000000264 29 1 -0.000000240 -0.000003074 -0.000000166 30 1 -0.000001071 -0.000001411 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102998 RMS 0.000017061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048388 RMS 0.000006301 Search for a local minimum. Step number 19 out of a maximum of 160 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.06D-07 DEPred=-1.13D-07 R= 9.36D-01 Trust test= 9.36D-01 RLast= 5.89D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00147 0.00729 0.01032 0.01582 Eigenvalues --- 0.01683 0.01759 0.01968 0.02068 0.02100 Eigenvalues --- 0.02118 0.02147 0.02163 0.02174 0.02184 Eigenvalues --- 0.02195 0.02204 0.02218 0.02221 0.02254 Eigenvalues --- 0.02370 0.03567 0.06886 0.07118 0.07174 Eigenvalues --- 0.07184 0.13819 0.15913 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16011 0.16017 0.16021 0.16220 0.16500 Eigenvalues --- 0.22001 0.22007 0.22946 0.23104 0.24018 Eigenvalues --- 0.24808 0.24914 0.24992 0.25000 0.25108 Eigenvalues --- 0.25982 0.30836 0.31663 0.33023 0.34275 Eigenvalues --- 0.34335 0.34415 0.34522 0.34687 0.34958 Eigenvalues --- 0.35056 0.35209 0.35374 0.35406 0.35586 Eigenvalues --- 0.35594 0.35653 0.35672 0.37886 0.41052 Eigenvalues --- 0.42020 0.42231 0.44416 0.45318 0.45640 Eigenvalues --- 0.45820 0.46448 0.46693 0.47579 0.47976 Eigenvalues --- 0.50635 0.53735 0.965461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.17D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41349 0.41270 0.40674 0.40596 0.40543 D62 A38 A39 A49 A51 1 0.40464 0.00690 -0.00680 0.00595 -0.00550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.08450829D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01836 0.00886 -0.04082 0.01360 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012782 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 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 2.65062 0.00000 0.00001 -0.00000 0.00001 2.65063 R2 2.62154 -0.00000 -0.00001 -0.00000 -0.00001 2.62153 R3 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R4 2.81183 0.00000 0.00001 0.00001 0.00001 2.81184 R5 2.65044 -0.00000 -0.00000 -0.00001 -0.00001 2.65043 R6 2.65157 -0.00000 0.00000 -0.00001 -0.00000 2.65157 R7 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R8 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62023 R9 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R10 2.63967 -0.00000 -0.00000 -0.00000 -0.00000 2.63967 R11 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R12 2.64219 -0.00000 -0.00000 -0.00000 -0.00000 2.64219 R13 2.82364 -0.00000 0.00001 -0.00000 0.00000 2.82364 R14 2.61256 -0.00000 -0.00000 -0.00000 -0.00000 2.61256 R15 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R16 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R17 2.29974 0.00000 -0.00000 0.00000 0.00000 2.29974 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R22 2.63643 0.00000 0.00000 0.00000 0.00001 2.63644 R23 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R24 2.63610 -0.00000 -0.00001 -0.00000 -0.00001 2.63609 R25 2.84637 0.00000 0.00000 0.00000 0.00000 2.84637 R26 2.62181 -0.00000 0.00000 0.00000 0.00000 2.62181 R27 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R28 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R29 2.06276 0.00000 0.00000 0.00001 0.00001 2.06277 R30 2.06890 -0.00001 -0.00000 -0.00002 -0.00002 2.06888 R31 2.06269 0.00000 -0.00000 0.00001 0.00001 2.06270 A1 2.12477 -0.00000 -0.00000 0.00000 -0.00000 2.12477 A2 2.10231 0.00000 -0.00001 0.00001 0.00000 2.10231 A3 2.05610 -0.00000 0.00001 -0.00001 0.00000 2.05611 A4 2.12616 -0.00000 -0.00000 -0.00000 -0.00000 2.12616 A5 2.03185 0.00000 0.00000 0.00000 0.00000 2.03185 A6 2.12517 0.00000 -0.00000 0.00000 -0.00000 2.12516 A7 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A8 2.12359 0.00000 -0.00000 0.00000 -0.00000 2.12359 A9 2.03593 0.00000 0.00000 0.00000 0.00000 2.03594 A10 2.12431 -0.00000 -0.00000 -0.00000 -0.00000 2.12431 A11 2.10111 0.00000 -0.00001 0.00001 0.00000 2.10111 A12 2.05777 -0.00000 0.00001 -0.00001 0.00000 2.05777 A13 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A14 2.07003 0.00000 0.00000 0.00000 0.00001 2.07004 A15 2.10151 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A16 2.05714 0.00000 0.00000 0.00000 0.00001 2.05714 A17 2.14851 -0.00000 -0.00000 -0.00001 -0.00001 2.14851 A18 2.07754 0.00000 -0.00000 0.00000 -0.00000 2.07754 A19 2.11218 -0.00000 -0.00000 -0.00000 -0.00000 2.11218 A20 2.06631 -0.00000 -0.00000 -0.00000 -0.00001 2.06630 A21 2.10469 0.00000 0.00000 0.00001 0.00001 2.10470 A22 2.12516 -0.00000 -0.00000 0.00000 -0.00000 2.12516 A23 2.09948 0.00000 -0.00001 0.00001 0.00000 2.09948 A24 2.05854 -0.00000 0.00001 -0.00001 0.00000 2.05854 A25 2.10678 0.00000 -0.00000 0.00000 0.00000 2.10678 A26 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A27 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A28 1.93643 -0.00000 -0.00001 -0.00001 -0.00002 1.93642 A29 1.89731 -0.00000 0.00000 -0.00001 -0.00001 1.89730 A30 1.93644 0.00000 0.00001 0.00001 0.00002 1.93646 A31 1.90930 0.00000 -0.00001 0.00001 -0.00000 1.90930 A32 1.87479 -0.00000 -0.00000 0.00000 0.00000 1.87479 A33 1.90933 -0.00000 0.00000 -0.00000 0.00000 1.90933 A34 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A35 2.07773 0.00000 0.00000 0.00000 0.00001 2.07774 A36 2.08578 -0.00000 -0.00000 -0.00000 -0.00000 2.08578 A37 2.04563 0.00000 0.00001 -0.00000 0.00001 2.04563 A38 2.11866 -0.00000 -0.00001 -0.00000 -0.00001 2.11865 A39 2.11874 0.00000 0.00000 0.00001 0.00001 2.11875 A40 2.11987 -0.00000 -0.00000 -0.00000 -0.00000 2.11986 A41 2.08587 -0.00000 -0.00000 -0.00000 -0.00000 2.08587 A42 2.07744 0.00000 0.00000 0.00000 0.00000 2.07745 A43 2.12457 -0.00000 -0.00000 0.00000 -0.00000 2.12457 A44 2.10220 0.00000 -0.00001 0.00001 0.00000 2.10220 A45 2.05641 -0.00000 0.00001 -0.00001 -0.00000 2.05641 A46 1.94470 -0.00000 0.00000 -0.00001 -0.00001 1.94469 A47 1.93672 0.00000 0.00000 0.00001 0.00002 1.93673 A48 1.94458 -0.00000 -0.00000 -0.00001 -0.00001 1.94457 A49 1.87346 0.00000 -0.00000 0.00002 0.00001 1.87347 A50 1.88774 -0.00000 -0.00000 -0.00003 -0.00003 1.88770 A51 1.87346 0.00000 0.00000 0.00002 0.00002 1.87348 D1 -3.13974 -0.00001 -0.00004 0.00001 -0.00003 -3.13978 D2 -0.00259 0.00001 0.00002 -0.00004 -0.00002 -0.00261 D3 -0.00153 -0.00001 -0.00008 0.00007 -0.00000 -0.00153 D4 3.13563 0.00001 -0.00002 0.00003 0.00001 3.13563 D5 -0.00157 -0.00000 -0.00001 0.00003 0.00001 -0.00155 D6 3.13758 -0.00000 -0.00001 0.00002 0.00002 3.13760 D7 -3.13987 -0.00000 0.00002 -0.00004 -0.00001 -3.13988 D8 -0.00072 -0.00000 0.00003 -0.00004 -0.00001 -0.00073 D9 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 D10 -3.13981 0.00003 -0.00005 0.00003 -0.00002 -3.13982 D11 -3.13692 0.00003 -0.00006 0.00005 -0.00001 -3.13693 D12 0.00646 0.00001 -0.00011 0.00008 -0.00003 0.00643 D13 0.00256 -0.00001 -0.00002 0.00004 0.00003 0.00259 D14 -3.13471 -0.00001 -0.00003 -0.00000 -0.00003 -3.13474 D15 3.13972 0.00001 0.00004 -0.00000 0.00004 3.13976 D16 0.00245 0.00001 0.00003 -0.00005 -0.00002 0.00243 D17 -3.14041 -0.00001 -0.00003 0.00001 -0.00002 -3.14043 D18 0.00157 -0.00001 -0.00006 0.00003 -0.00003 0.00154 D19 -0.00052 0.00001 0.00002 -0.00002 0.00000 -0.00052 D20 3.14146 0.00001 -0.00002 0.00000 -0.00001 3.14145 D21 3.14040 0.00001 0.00003 -0.00001 0.00001 3.14042 D22 -0.00062 0.00001 0.00002 -0.00002 -0.00000 -0.00062 D23 0.00051 -0.00001 -0.00002 0.00002 -0.00000 0.00051 D24 -3.14051 -0.00001 -0.00003 0.00001 -0.00002 -3.14053 D25 0.00021 -0.00000 -0.00001 0.00001 0.00000 0.00021 D26 -3.14139 -0.00000 -0.00001 -0.00000 -0.00001 -3.14140 D27 3.14142 -0.00000 0.00003 -0.00001 0.00002 3.14144 D28 -0.00018 -0.00000 0.00003 -0.00002 0.00001 -0.00017 D29 0.00013 -0.00000 -0.00000 -0.00000 -0.00001 0.00013 D30 -3.14157 -0.00000 -0.00000 -0.00000 -0.00001 -3.14158 D31 -3.14145 -0.00000 -0.00001 0.00001 0.00001 -3.14145 D32 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00003 D33 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 D34 3.14123 0.00000 0.00001 -0.00000 0.00001 3.14124 D35 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D36 -0.00025 0.00000 0.00002 -0.00000 0.00001 -0.00024 D37 3.14154 -0.00000 0.00001 0.00005 0.00006 -3.14158 D38 -0.00007 -0.00000 0.00002 0.00006 0.00008 0.00001 D39 -0.00017 0.00000 0.00001 0.00005 0.00006 -0.00011 D40 3.14141 0.00000 0.00002 0.00006 0.00008 3.14149 D41 -0.00019 0.00000 0.00001 -0.00001 0.00000 -0.00019 D42 3.14085 0.00000 0.00002 -0.00001 0.00002 3.14086 D43 -3.14156 0.00000 -0.00000 -0.00001 -0.00001 -3.14156 D44 -0.00052 0.00000 0.00001 -0.00000 0.00001 -0.00051 D45 1.04152 -0.00000 0.00006 -0.00000 0.00006 1.04158 D46 -3.14141 -0.00000 0.00005 -0.00001 0.00004 -3.14137 D47 -1.04112 -0.00000 0.00006 -0.00001 0.00006 -1.04106 D48 -2.10009 0.00000 0.00007 0.00001 0.00008 -2.10001 D49 0.00016 0.00000 0.00006 0.00001 0.00006 0.00023 D50 2.10046 0.00000 0.00007 0.00001 0.00007 2.10053 D51 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00564 D52 -3.11668 -0.00000 -0.00001 -0.00019 -0.00020 -3.11688 D53 -3.13348 -0.00000 -0.00000 -0.00001 -0.00001 -3.13350 D54 0.02737 -0.00001 -0.00001 -0.00019 -0.00020 0.02717 D55 -0.00568 0.00000 -0.00000 0.00002 0.00002 -0.00566 D56 3.13328 0.00000 0.00001 0.00003 0.00004 3.13331 D57 3.11665 0.00000 0.00001 0.00020 0.00021 3.11686 D58 -0.02758 0.00001 0.00002 0.00020 0.00022 -0.02735 D59 -0.52828 -0.00000 -0.00034 0.00006 -0.00028 -0.52856 D60 1.55832 0.00000 -0.00035 0.00008 -0.00026 1.55806 D61 -2.63835 0.00000 -0.00034 0.00011 -0.00023 -2.63858 D62 2.63338 -0.00000 -0.00035 -0.00012 -0.00048 2.63290 D63 -1.56321 -0.00000 -0.00036 -0.00010 -0.00046 -1.56366 D64 0.52330 0.00000 -0.00035 -0.00007 -0.00042 0.52288 D65 0.00163 0.00000 0.00001 -0.00004 -0.00003 0.00160 D66 3.13900 0.00000 0.00002 0.00001 0.00003 3.13903 D67 -3.13734 0.00000 -0.00000 -0.00004 -0.00005 -3.13739 D68 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-3.054409D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4026 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3873 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0812 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = 0.0 ! ! R5 R(2,22) 1.4026 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4031 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4064 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0808 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3982 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4942 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3825 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0809 -DE/DX = 0.0 ! ! R17 R(11,12) 1.217 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.395 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5062 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3874 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0811 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.7402 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.4534 -DE/DX = 0.0 ! ! A3 A(19,1,30) 117.8061 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.82 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.4164 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.763 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6769 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.6727 -DE/DX = 0.0 ! ! A9 A(4,3,8) 116.6504 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.714 -DE/DX = 0.0 ! ! A11 A(3,4,18) 120.3845 -DE/DX = 0.0 ! ! A12 A(5,4,18) 117.9016 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9884 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.6041 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4075 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.8653 -DE/DX = 0.0 ! ! A17 A(5,6,11) 123.1007 -DE/DX = 0.0 ! ! A18 A(7,6,11) 119.034 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.0192 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3907 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.5901 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.7628 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.2914 -DE/DX = 0.0 ! ! A24 A(7,8,9) 117.9458 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7096 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9329 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3575 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9495 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.7078 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9498 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.395 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4174 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3966 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.4482 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.0452 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.5065 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.2057 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.3902 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.3946 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.4593 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.5117 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.0288 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.7292 -DE/DX = 0.0 ! ! A44 A(2,22,23) 120.447 -DE/DX = 0.0 ! ! A45 A(21,22,23) 117.8234 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4231 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9658 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4162 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3414 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1594 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3412 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.8941 -DE/DX = 0.0 ! ! D2 D(19,1,2,22) -0.1483 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -0.0876 -DE/DX = 0.0 ! ! D4 D(30,1,2,22) 179.6583 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) -0.0898 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) 179.7702 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) -179.9012 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -0.0413 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -179.8976 -DE/DX = 0.0 ! ! D11 D(22,2,3,4) -179.7323 -DE/DX = 0.0 ! ! D12 D(22,2,3,8) 0.3701 -DE/DX = 0.0 ! ! D13 D(1,2,22,21) 0.1466 -DE/DX = 0.0 ! ! D14 D(1,2,22,23) -179.6054 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) 179.8925 -DE/DX = 0.0 ! ! D16 D(3,2,22,23) 0.1406 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -179.9325 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) 0.0901 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.03 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) 179.9926 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 179.9318 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) -0.0356 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.0293 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -179.9381 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0121 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) -179.9883 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) 179.9901 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) -0.0103 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0077 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -179.9989 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.9919 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) 0.0015 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0083 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.9791 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) 179.998 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.0146 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -180.0028 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0038 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.0095 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.9895 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.0108 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 179.9574 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.9979 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -0.0298 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.6747 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9896 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6517 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3263 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0094 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3473 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3239 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.5727 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.5354 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 1.568 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.3256 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.5235 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.5709 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.58 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -30.2681 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 89.2851 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -151.1665 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 150.8815 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.5652 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 29.9832 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.0932 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.8514 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.7565 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03009685 RMS(Int)= 0.01311494 Iteration 2 RMS(Cart)= 0.00173696 RMS(Int)= 0.01310121 Iteration 3 RMS(Cart)= 0.00001697 RMS(Int)= 0.01310120 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.01310120 Iteration 1 RMS(Cart)= 0.01852185 RMS(Int)= 0.00768948 Iteration 2 RMS(Cart)= 0.01089323 RMS(Int)= 0.00857063 Iteration 3 RMS(Cart)= 0.00640147 RMS(Int)= 0.00975777 Iteration 4 RMS(Cart)= 0.00375954 RMS(Int)= 0.01061034 Iteration 5 RMS(Cart)= 0.00220705 RMS(Int)= 0.01115129 Iteration 6 RMS(Cart)= 0.00129532 RMS(Int)= 0.01148055 Iteration 7 RMS(Cart)= 0.00076010 RMS(Int)= 0.01167744 Iteration 8 RMS(Cart)= 0.00044599 RMS(Int)= 0.01179416 Iteration 9 RMS(Cart)= 0.00026167 RMS(Int)= 0.01186304 Iteration 10 RMS(Cart)= 0.00015352 RMS(Int)= 0.01190358 Iteration 11 RMS(Cart)= 0.00009007 RMS(Int)= 0.01192742 Iteration 12 RMS(Cart)= 0.00005284 RMS(Int)= 0.01194141 Iteration 13 RMS(Cart)= 0.00003100 RMS(Int)= 0.01194963 Iteration 14 RMS(Cart)= 0.00001819 RMS(Int)= 0.01195445 Iteration 15 RMS(Cart)= 0.00001067 RMS(Int)= 0.01195728 Iteration 16 RMS(Cart)= 0.00000626 RMS(Int)= 0.01195895 Iteration 17 RMS(Cart)= 0.00000367 RMS(Int)= 0.01195992 Iteration 18 RMS(Cart)= 0.00000215 RMS(Int)= 0.01196049 Iteration 19 RMS(Cart)= 0.00000126 RMS(Int)= 0.01196083 Iteration 20 RMS(Cart)= 0.00000074 RMS(Int)= 0.01196102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022311 -0.093164 -0.004906 2 6 0 -0.001411 0.023981 1.393322 3 6 0 1.269215 -0.031427 2.165824 4 6 0 2.519915 0.045785 1.533282 5 6 0 3.704229 0.042935 2.254368 6 6 0 3.696485 -0.019211 3.649702 7 6 0 2.456890 -0.070393 4.294106 8 6 0 1.277897 -0.067230 3.572098 9 1 0 0.347791 -0.098485 4.121917 10 1 0 2.440259 -0.107975 5.375905 11 6 0 4.943090 -0.024114 4.473478 12 8 0 4.885192 -0.075641 5.688115 13 6 0 6.286305 0.036254 3.771859 14 1 0 6.372956 0.945440 3.170926 15 1 0 7.073055 0.023375 4.522980 16 1 0 6.413901 -0.814972 3.097782 17 1 0 4.640621 0.094782 1.713224 18 1 0 2.584538 0.105682 0.455894 19 6 0 -1.210439 -0.089146 -0.721012 20 6 0 -2.445825 0.011421 -0.080647 21 6 0 -2.436618 0.107206 1.310909 22 6 0 -1.249541 0.103356 2.029044 23 1 0 -1.311795 0.172570 3.106198 24 1 0 -3.376311 0.184256 1.847672 25 6 0 -3.736399 -0.016046 -0.856797 26 1 0 -3.609894 0.405909 -1.855753 27 1 0 -4.098137 -1.042311 -0.979282 28 1 0 -4.520454 0.546716 -0.346443 29 1 0 -1.173786 -0.168639 -1.802509 30 1 0 0.900888 -0.182601 -0.561009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403282 0.000000 3 C 2.526641 1.488059 0.000000 4 C 2.974599 2.525302 1.403682 0.000000 5 C 4.360039 3.804409 2.437757 1.386569 0.000000 6 C 5.214505 4.332153 2.844940 2.422349 1.396738 7 C 4.962707 3.803512 2.437556 2.763987 2.393581 8 C 3.806070 2.528243 1.406757 2.390011 2.763265 9 H 4.143389 2.753574 2.163289 3.382303 3.843620 10 H 5.917566 4.673342 3.417868 3.846523 3.371110 11 C 6.686994 5.825613 4.338511 3.810698 2.542385 12 O 7.516274 6.506463 5.048146 4.782459 3.633091 13 C 7.353865 6.722571 5.268312 4.381439 2.994985 14 H 7.215542 6.681431 5.292700 4.282194 2.962549 15 H 8.417811 7.735815 6.264483 5.447007 4.061523 16 H 7.181399 6.690684 5.286802 4.283887 2.964738 17 H 4.972950 4.653581 3.403991 2.128890 1.082754 18 H 2.654719 2.751832 2.161650 1.080984 2.119470 19 C 1.387254 2.438228 3.806026 4.360687 5.746677 20 C 2.426952 2.854453 4.341657 5.221544 6.578484 21 C 2.756882 2.438022 3.805693 4.961900 6.213232 22 C 2.383625 1.402951 2.526066 3.802354 4.959260 23 H 3.378217 2.161742 2.754547 4.143929 5.089491 24 H 3.841656 3.409116 4.661400 5.906225 7.093618 25 C 3.811314 4.360593 5.847448 6.697594 8.065096 26 H 4.067612 4.870678 6.337985 7.013545 8.397693 27 H 4.296819 4.852772 6.302543 7.162091 8.515349 28 H 4.556246 4.870501 6.337665 7.304183 8.640799 29 H 2.136111 3.409531 4.662054 4.981657 6.348075 30 H 1.081456 2.162459 2.755745 2.656964 3.979439 6 7 8 9 10 6 C 0.000000 7 C 1.398024 0.000000 8 C 2.420308 1.382509 0.000000 9 H 3.382754 2.116303 1.080914 0.000000 10 H 2.136763 1.082578 2.146267 2.439467 0.000000 11 C 1.494208 2.493092 3.774650 4.609328 2.661873 12 O 2.360368 2.799989 4.182125 4.800157 2.464998 13 C 2.593292 3.866333 5.013457 5.950348 4.169632 14 H 2.885009 4.198693 5.210188 6.188439 4.630088 15 H 3.487930 4.622786 5.873350 6.738314 4.712486 16 H 2.884822 4.200419 5.211777 6.193537 4.634599 17 H 2.157390 3.384807 3.845721 4.926210 4.277608 18 H 3.384144 3.844368 3.383480 4.299354 4.926760 19 C 6.571600 6.212976 4.962166 5.087448 7.106360 20 C 7.186404 6.571284 5.216785 5.047565 7.325437 21 C 6.565126 5.733885 4.352129 3.961945 6.352513 22 C 5.206220 4.347221 2.966153 2.640516 4.986057 23 H 5.041333 3.958932 2.642172 1.964531 4.394108 24 H 7.301585 6.330571 4.969763 4.372764 6.809282 25 C 8.692313 8.055532 6.690359 6.440108 8.775314 26 H 9.158271 8.651792 7.319559 7.186809 9.442738 27 H 9.123067 8.468863 7.111090 6.832226 9.165807 28 H 9.154645 8.402312 7.025152 6.639452 9.034678 29 H 7.312214 7.096491 5.908252 6.117103 8.037078 30 H 5.056890 5.099596 4.151869 4.716226 6.133691 11 12 13 14 15 11 C 0.000000 12 O 1.217107 0.000000 13 C 1.516621 2.376483 0.000000 14 H 2.163606 3.097142 1.093274 0.000000 15 H 2.131069 2.480743 1.087808 1.779998 0.000000 16 H 2.163626 3.097319 1.093274 1.762407 1.780028 17 H 2.779321 3.986052 2.636224 2.418573 3.717063 18 H 4.660536 5.718568 4.970263 4.735895 6.057619 19 C 8.053128 8.844988 8.740868 8.586351 9.804508 20 C 8.679711 9.328987 9.544239 9.445423 10.573675 21 C 8.029893 8.532425 9.063702 9.042726 10.037844 22 C 6.658843 7.145333 7.735042 7.753416 8.688597 23 H 6.405601 6.717928 7.628421 7.723789 8.505013 24 H 8.726437 9.114218 9.853453 9.868060 10.787604 25 C 10.185550 10.824567 11.040008 10.924563 12.074264 26 H 10.648832 11.371382 11.390409 11.189991 12.448292 27 H 10.607220 11.228928 11.470539 11.437621 12.498244 28 H 10.635607 11.192380 11.576139 11.454136 12.585492 29 H 8.764992 9.634797 9.314962 9.106566 10.395147 30 H 6.458372 7.411994 6.915515 6.718879 7.999063 16 17 18 19 20 16 H 0.000000 17 H 2.426762 0.000000 18 H 4.742488 2.410078 0.000000 19 C 8.558070 6.339893 3.978054 0.000000 20 C 9.448813 7.310447 5.059773 1.395120 0.000000 21 C 9.076068 7.088676 5.093433 2.381339 1.394880 22 C 7.791910 5.898629 4.144269 2.757063 2.427003 23 H 7.788561 6.113729 4.712748 3.837487 3.386440 24 H 9.920155 8.018559 6.121678 3.371037 2.148044 25 C 10.922708 8.763091 6.456951 2.530663 1.506235 26 H 11.247423 8.994743 6.618522 2.700019 2.159092 27 H 11.277281 9.214579 6.930784 3.051890 2.155930 28 H 11.544565 9.400626 7.163739 3.391286 2.158998 29 H 9.055584 6.799787 4.393249 1.085033 2.148327 30 H 6.646800 4.385736 1.987932 2.119443 3.386573 21 22 23 24 25 21 C 0.000000 22 C 1.387402 0.000000 23 H 2.119566 1.081169 0.000000 24 H 1.084930 2.136022 2.417902 0.000000 25 C 2.530528 3.811404 4.649689 2.735679 0.000000 26 H 3.390214 4.555706 5.473268 3.717398 1.091771 27 H 3.054016 4.298497 5.092228 3.164992 1.095024 28 H 2.698584 4.066740 4.728235 2.500916 1.091744 29 H 3.371084 3.841942 4.922487 4.277788 2.735807 30 H 3.837579 3.378534 4.297734 4.922475 4.649695 26 27 28 29 30 26 H 0.000000 27 H 1.761796 0.000000 28 H 1.768322 1.761773 0.000000 29 H 2.503510 3.161144 3.719145 0.000000 30 H 4.729679 5.089628 5.474385 2.417808 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2440438 0.2017450 0.1856530 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.1545733602 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.31D-06 NBF= 516 NBsUse= 511 1.00D-06 EigRej= 8.00D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.001139 0.007705 -0.001978 Rot= 0.999996 -0.002943 0.000070 0.000080 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456177997 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0043 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 0.000726038 0.002479075 0.000004958 2 6 -0.000957819 -0.009419712 -0.000042975 3 6 0.000615873 0.009780786 0.000598525 4 6 -0.000318994 -0.002580729 -0.000599822 5 6 0.000119216 -0.000355269 -0.000095448 6 6 0.000014655 -0.000002180 -0.000019876 7 6 -0.000037578 0.000031059 0.000067151 8 6 -0.000424236 -0.002073155 -0.000119086 9 1 -0.000118957 -0.000774190 -0.000082411 10 1 -0.000019195 0.000019652 -0.000060299 11 6 0.000056973 0.000045078 0.000166887 12 8 0.000025039 -0.000020464 -0.000253682 13 6 -0.000038022 -0.000007194 -0.000029629 14 1 -0.000012113 -0.000078120 0.000055446 15 1 0.000001099 0.000004843 -0.000007327 16 1 -0.000023977 0.000077524 0.000057725 17 1 -0.000101517 0.000148956 0.000051907 18 1 -0.000304558 0.000455869 -0.000157023 19 6 -0.000027218 0.000262203 -0.000101093 20 6 0.000040571 -0.000079151 -0.000025305 21 6 -0.000008825 0.000018728 0.000019511 22 6 0.000363463 0.001899312 0.000241524 23 1 0.000148368 0.000744433 0.000005368 24 1 0.000094920 -0.000003751 -0.000044806 25 6 -0.000131638 0.000000343 -0.000079762 26 1 -0.000040568 -0.000046133 0.000130459 27 1 0.000035046 0.000131773 0.000006243 28 1 0.000107289 -0.000069595 -0.000089538 29 1 -0.000015468 -0.000141513 0.000161152 30 1 0.000232132 -0.000448479 0.000241222 ------------------------------------------------------------------- Cartesian Forces: Max 0.009780786 RMS 0.001529422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002716345 RMS 0.000463846 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00005 0.00147 0.00729 0.01036 0.01583 Eigenvalues --- 0.01686 0.01767 0.01969 0.02069 0.02100 Eigenvalues --- 0.02119 0.02147 0.02164 0.02174 0.02184 Eigenvalues --- 0.02195 0.02204 0.02218 0.02221 0.02254 Eigenvalues --- 0.02371 0.03567 0.06887 0.07119 0.07174 Eigenvalues --- 0.07184 0.13818 0.15913 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16011 0.16017 0.16022 0.16220 0.16496 Eigenvalues --- 0.21997 0.22003 0.22938 0.23104 0.24003 Eigenvalues --- 0.24777 0.24909 0.24918 0.24993 0.25091 Eigenvalues --- 0.25963 0.30836 0.31664 0.33023 0.34275 Eigenvalues --- 0.34335 0.34415 0.34522 0.34687 0.34944 Eigenvalues --- 0.35056 0.35209 0.35374 0.35406 0.35586 Eigenvalues --- 0.35594 0.35653 0.35672 0.37888 0.41023 Eigenvalues --- 0.42020 0.42225 0.44391 0.45315 0.45638 Eigenvalues --- 0.45818 0.46448 0.46692 0.47554 0.47976 Eigenvalues --- 0.50619 0.53619 0.965461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.86211217D-03 EMin= 5.17338735D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06930760 RMS(Int)= 0.00258461 Iteration 2 RMS(Cart)= 0.00790382 RMS(Int)= 0.00039406 Iteration 3 RMS(Cart)= 0.00003755 RMS(Int)= 0.00039372 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039372 Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00001013 Iteration 4 RMS(Cart)= 0.00000392 RMS(Int)= 0.00001102 Iteration 5 RMS(Cart)= 0.00000230 RMS(Int)= 0.00001158 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001192 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65182 -0.00064 0.00000 -0.00252 -0.00232 2.64950 R2 2.62153 -0.00002 0.00000 0.00202 0.00204 2.62357 R3 2.04365 0.00011 0.00000 0.00017 0.00017 2.04383 R4 2.81202 -0.00088 0.00000 -0.00209 -0.00209 2.80993 R5 2.65119 -0.00043 0.00000 -0.00119 -0.00100 2.65020 R6 2.65257 -0.00054 0.00000 -0.00206 -0.00184 2.65073 R7 2.65839 -0.00037 0.00000 -0.00146 -0.00128 2.65711 R8 2.62024 -0.00004 0.00000 0.00167 0.00169 2.62192 R9 2.04276 0.00016 0.00000 0.00023 0.00023 2.04300 R10 2.63945 0.00021 0.00000 0.00087 0.00068 2.64013 R11 2.04611 -0.00011 0.00000 -0.00014 -0.00014 2.04597 R12 2.64188 0.00028 0.00000 0.00136 0.00114 2.64303 R13 2.82364 0.00000 0.00000 -0.00263 -0.00263 2.82101 R14 2.61256 -0.00001 0.00000 0.00098 0.00096 2.61352 R15 2.04578 -0.00006 0.00000 -0.00003 -0.00003 2.04575 R16 2.04263 0.00008 0.00000 0.00048 0.00048 2.04311 R17 2.30000 -0.00025 0.00000 0.00037 0.00037 2.30037 R18 2.86600 -0.00010 0.00000 -0.00031 -0.00031 2.86569 R19 2.06599 -0.00010 0.00000 -0.00067 -0.00067 2.06532 R20 2.05566 -0.00000 0.00000 0.00009 0.00009 2.05575 R21 2.06599 -0.00010 0.00000 0.00018 0.00018 2.06617 R22 2.63639 0.00011 0.00000 -0.00027 -0.00046 2.63593 R23 2.05042 -0.00015 0.00000 -0.00017 -0.00017 2.05025 R24 2.63594 0.00020 0.00000 0.00133 0.00112 2.63706 R25 2.84637 0.00004 0.00000 -0.00058 -0.00058 2.84579 R26 2.62181 -0.00001 0.00000 0.00090 0.00088 2.62269 R27 2.05022 -0.00010 0.00000 -0.00006 -0.00006 2.05016 R28 2.04311 0.00004 0.00000 0.00040 0.00040 2.04352 R29 2.06315 -0.00014 0.00000 -0.00052 -0.00052 2.06263 R30 2.06929 -0.00014 0.00000 0.00015 0.00015 2.06945 R31 2.06310 -0.00015 0.00000 -0.00079 -0.00079 2.06231 A1 2.12570 -0.00029 0.00000 -0.00129 -0.00112 2.12458 A2 2.10198 -0.00016 0.00000 0.00051 0.00006 2.10204 A3 2.05548 0.00046 0.00000 0.00107 0.00062 2.05610 A4 2.12571 -0.00108 0.00000 0.00066 -0.00144 2.12428 A5 2.02971 0.00080 0.00000 0.00406 0.00286 2.03257 A6 2.12530 0.00039 0.00000 0.00257 0.00047 2.12578 A7 2.12332 -0.00110 0.00000 0.00072 -0.00145 2.12186 A8 2.12372 0.00036 0.00000 0.00215 -0.00003 2.12368 A9 2.03351 0.00086 0.00000 0.00486 0.00356 2.03707 A10 2.12537 -0.00032 0.00000 -0.00185 -0.00166 2.12371 A11 2.10069 -0.00015 0.00000 0.00033 -0.00011 2.10059 A12 2.05711 0.00047 0.00000 0.00168 0.00124 2.05836 A13 2.11167 -0.00014 0.00000 -0.00000 0.00000 2.11167 A14 2.06993 0.00006 0.00000 -0.00002 -0.00002 2.06990 A15 2.10158 0.00008 0.00000 0.00002 0.00002 2.10159 A16 2.05672 0.00014 0.00000 0.00041 0.00016 2.05687 A17 2.14871 -0.00007 0.00000 -0.00080 -0.00069 2.14802 A18 2.07774 -0.00007 0.00000 0.00044 0.00056 2.07829 A19 2.11220 -0.00007 0.00000 0.00016 0.00006 2.11226 A20 2.06633 0.00006 0.00000 -0.00005 -0.00005 2.06628 A21 2.10464 0.00001 0.00000 -0.00004 -0.00004 2.10460 A22 2.12632 -0.00045 0.00000 -0.00191 -0.00164 2.12468 A23 2.09892 0.00010 0.00000 0.00026 0.00002 2.09894 A24 2.05794 0.00035 0.00000 0.00155 0.00131 2.05924 A25 2.10673 -0.00000 0.00000 0.00018 0.00018 2.10691 A26 2.07570 0.00003 0.00000 0.00095 0.00095 2.07665 A27 2.10075 -0.00003 0.00000 -0.00113 -0.00113 2.09962 A28 1.93648 -0.00001 0.00000 0.00279 0.00279 1.93927 A29 1.89721 0.00001 0.00000 -0.00048 -0.00049 1.89672 A30 1.93650 -0.00001 0.00000 -0.00260 -0.00260 1.93390 A31 1.90928 -0.00000 0.00000 0.00028 0.00028 1.90956 A32 1.87480 0.00001 0.00000 -0.00004 -0.00004 1.87477 A33 1.90933 0.00001 0.00000 0.00006 0.00006 1.90939 A34 2.11960 -0.00010 0.00000 0.00004 0.00005 2.11965 A35 2.07759 0.00005 0.00000 -0.00050 -0.00051 2.07709 A36 2.08599 0.00005 0.00000 0.00046 0.00046 2.08644 A37 2.04543 0.00008 0.00000 0.00005 -0.00019 2.04525 A38 2.11868 -0.00004 0.00000 0.00061 0.00072 2.11941 A39 2.11878 -0.00003 0.00000 -0.00054 -0.00043 2.11836 A40 2.11980 -0.00004 0.00000 0.00051 0.00043 2.12023 A41 2.08602 0.00003 0.00000 -0.00022 -0.00024 2.08578 A42 2.07737 0.00001 0.00000 -0.00025 -0.00026 2.07711 A43 2.12563 -0.00043 0.00000 -0.00195 -0.00166 2.12397 A44 2.10168 0.00009 0.00000 0.00041 0.00016 2.10184 A45 2.05584 0.00034 0.00000 0.00136 0.00111 2.05695 A46 1.94460 0.00002 0.00000 0.00086 0.00086 1.94546 A47 1.93668 0.00002 0.00000 -0.00275 -0.00275 1.93394 A48 1.94449 0.00001 0.00000 0.00060 0.00060 1.94509 A49 1.87355 -0.00001 0.00000 -0.00054 -0.00054 1.87301 A50 1.88780 -0.00003 0.00000 0.00191 0.00191 1.88970 A51 1.87355 -0.00001 0.00000 -0.00005 -0.00005 1.87350 D1 3.10093 0.00087 0.00000 0.06211 0.06209 -3.12017 D2 0.03344 -0.00079 0.00000 -0.04747 -0.04752 -0.01409 D3 -0.04898 0.00125 0.00000 0.10392 0.10390 0.05491 D4 -3.11648 -0.00041 0.00000 -0.00566 -0.00572 -3.12219 D5 -0.01736 0.00039 0.00000 0.02048 0.02044 0.00308 D6 3.12692 0.00038 0.00000 0.01997 0.01995 -3.13631 D7 3.13234 0.00002 0.00000 -0.02026 -0.02031 3.11203 D8 -0.00656 0.00002 0.00000 -0.02077 -0.02079 -0.02736 D9 0.20944 -0.00096 0.00000 0.00000 0.00001 0.20944 D10 -3.01298 0.00095 0.00000 0.11827 0.11817 -2.89480 D11 -3.01031 0.00081 0.00000 0.11562 0.11556 -2.89474 D12 0.05047 0.00272 0.00000 0.23389 0.23373 0.28420 D13 -0.03345 0.00074 0.00000 0.04709 0.04715 0.01369 D14 3.11738 0.00100 0.00000 0.06969 0.06977 -3.09604 D15 -3.10096 -0.00086 0.00000 -0.06237 -0.06248 3.11974 D16 0.04987 -0.00059 0.00000 -0.03977 -0.03986 0.01001 D17 3.10029 0.00098 0.00000 0.06333 0.06334 -3.11956 D18 -0.04581 0.00133 0.00000 0.10379 0.10378 0.05797 D19 0.03555 -0.00082 0.00000 -0.04903 -0.04910 -0.01355 D20 -3.11055 -0.00047 0.00000 -0.00857 -0.00865 -3.11920 D21 -3.10042 -0.00093 0.00000 -0.06052 -0.06062 3.12214 D22 0.04670 -0.00067 0.00000 -0.03808 -0.03817 0.00853 D23 -0.03570 0.00081 0.00000 0.05179 0.05187 0.01617 D24 3.11142 0.00106 0.00000 0.07423 0.07432 -3.09745 D25 -0.01534 0.00037 0.00000 0.01835 0.01830 0.00297 D26 3.13125 0.00038 0.00000 0.01935 0.01933 -3.13260 D27 3.13065 0.00002 0.00000 -0.02114 -0.02119 3.10946 D28 -0.00594 0.00004 0.00000 -0.02014 -0.02017 -0.02611 D29 -0.00643 0.00017 0.00000 0.01199 0.01197 0.00554 D30 -3.14082 -0.00000 0.00000 0.00303 0.00304 -3.13777 D31 3.13007 0.00015 0.00000 0.01097 0.01093 3.14100 D32 -0.00431 -0.00002 0.00000 0.00201 0.00200 -0.00231 D33 0.00630 -0.00019 0.00000 -0.00928 -0.00926 -0.00295 D34 -3.13027 -0.00036 0.00000 -0.02400 -0.02398 3.12893 D35 3.14099 -0.00003 0.00000 -0.00071 -0.00070 3.14029 D36 0.00441 -0.00019 0.00000 -0.01543 -0.01542 -0.01101 D37 3.13790 0.00011 0.00000 -0.01337 -0.01338 3.12452 D38 -0.00369 0.00010 0.00000 -0.01585 -0.01587 -0.01956 D39 0.00360 -0.00006 0.00000 -0.02243 -0.02242 -0.01882 D40 -3.13800 -0.00007 0.00000 -0.02491 -0.02490 3.12029 D41 0.01557 -0.00033 0.00000 -0.02384 -0.02381 -0.00824 D42 -3.13142 -0.00058 0.00000 -0.04577 -0.04577 3.10599 D43 -3.13115 -0.00016 0.00000 -0.00880 -0.00876 -3.13991 D44 0.00504 -0.00041 0.00000 -0.03073 -0.03073 -0.02568 D45 1.04163 0.00000 0.00000 -0.00210 -0.00210 1.03953 D46 -3.14137 0.00001 0.00000 -0.00034 -0.00034 3.14148 D47 -1.04110 0.00001 0.00000 -0.00218 -0.00218 -1.04328 D48 -2.09996 -0.00001 0.00000 -0.00457 -0.00457 -2.10453 D49 0.00023 -0.00001 0.00000 -0.00281 -0.00281 -0.00259 D50 2.10049 0.00000 0.00000 -0.00465 -0.00465 2.09584 D51 -0.00052 0.00013 0.00000 0.00922 0.00922 0.00870 D52 -3.11683 -0.00002 0.00000 0.00377 0.00377 -3.11305 D53 3.13837 0.00014 0.00000 0.00973 0.00971 -3.13511 D54 0.02206 -0.00001 0.00000 0.00428 0.00426 0.02632 D55 0.00050 -0.00019 0.00000 -0.00961 -0.00959 -0.00909 D56 -3.13855 -0.00034 0.00000 -0.02523 -0.02522 3.11942 D57 3.11681 -0.00004 0.00000 -0.00414 -0.00413 3.11267 D58 -0.02225 -0.00019 0.00000 -0.01976 -0.01976 -0.04200 D59 -0.53180 0.00007 0.00000 0.00380 0.00379 -0.52801 D60 1.55482 0.00008 0.00000 0.00185 0.00185 1.55666 D61 -2.64182 0.00009 0.00000 0.00035 0.00034 -2.64148 D62 2.63614 -0.00009 0.00000 -0.00189 -0.00188 2.63426 D63 -1.56043 -0.00008 0.00000 -0.00384 -0.00383 -1.56426 D64 0.52612 -0.00007 0.00000 -0.00534 -0.00533 0.52079 D65 0.01740 -0.00028 0.00000 -0.01970 -0.01968 -0.00228 D66 -3.13320 -0.00054 0.00000 -0.04174 -0.04175 3.10824 D67 -3.12672 -0.00013 0.00000 -0.00416 -0.00413 -3.13085 D68 0.00587 -0.00039 0.00000 -0.02620 -0.02620 -0.02033 Item Value Threshold Converged? Maximum Force 0.002918 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.316456 0.001800 NO RMS Displacement 0.074711 0.001200 NO Predicted change in Energy=-1.079785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022589 -0.169960 0.013731 2 6 0 -0.008417 -0.013848 1.406997 3 6 0 1.262391 0.001481 2.178904 4 6 0 2.507386 0.110024 1.541887 5 6 0 3.695722 0.098633 2.257973 6 6 0 3.695875 -0.025780 3.649519 7 6 0 2.460838 -0.145085 4.294977 8 6 0 1.278143 -0.136452 3.578115 9 1 0 0.353475 -0.265642 4.123298 10 1 0 2.451346 -0.253977 5.372008 11 6 0 4.945480 -0.038642 4.466111 12 8 0 4.894869 -0.131545 5.678808 13 6 0 6.284613 0.062718 3.761777 14 1 0 6.357904 0.989340 3.186906 15 1 0 7.074266 0.037811 4.509610 16 1 0 6.419752 -0.767398 3.063132 17 1 0 4.628192 0.194135 1.716148 18 1 0 2.563219 0.239176 0.469974 19 6 0 -1.207209 -0.159241 -0.710164 20 6 0 -2.441566 0.011468 -0.083344 21 6 0 -2.435104 0.181850 1.301675 22 6 0 -1.252331 0.171074 2.027699 23 1 0 -1.312525 0.340031 3.094104 24 1 0 -3.372358 0.338489 1.825145 25 6 0 -3.728989 -0.013234 -0.864211 26 1 0 -3.585293 0.351196 -1.882988 27 1 0 -4.121379 -1.033158 -0.935195 28 1 0 -4.496785 0.598260 -0.387180 29 1 0 -1.167206 -0.288887 -1.786591 30 1 0 0.898588 -0.334521 -0.528577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402056 0.000000 3 C 2.523597 1.486953 0.000000 4 C 2.968910 2.522460 1.402706 0.000000 5 C 4.351391 3.802297 2.436553 1.387463 0.000000 6 C 5.202568 4.330222 2.843465 2.423440 1.397097 7 C 4.949454 3.801956 2.436293 2.765276 2.394519 8 C 3.794452 2.526663 1.406082 2.391237 2.764548 9 H 4.127847 2.751847 2.162903 3.382919 3.844834 10 H 5.902419 4.672195 3.416839 3.847787 3.371946 11 C 6.672528 5.822361 4.335674 3.810182 2.540986 12 O 7.501731 6.504186 5.045980 4.782524 3.632223 13 C 7.340490 6.719604 5.266113 4.381506 2.994173 14 H 7.219675 6.686142 5.287361 4.278524 2.956938 15 H 8.403657 7.732611 6.261900 5.446924 4.060557 16 H 7.152590 6.680717 5.288801 4.288434 2.969618 17 H 4.965939 4.651556 3.402921 2.129615 1.082679 18 H 2.657434 2.748698 2.160808 1.081108 2.121145 19 C 1.388331 2.437337 3.804139 4.352293 5.737166 20 C 2.427713 2.853414 4.340180 5.209915 6.569298 21 C 2.757317 2.436842 3.804410 4.948845 6.205519 22 C 2.384248 1.402423 2.524966 3.791466 4.953938 23 H 3.378272 2.161541 2.753615 4.129649 5.083299 24 H 3.841964 3.408091 4.660431 5.890995 7.085381 25 C 3.812184 4.359019 5.845908 6.685572 8.055240 26 H 4.069645 4.873531 6.334138 6.993474 8.380008 27 H 4.294840 4.841623 6.305003 7.168216 8.519645 28 H 4.557337 4.872288 6.333170 7.281352 8.623435 29 H 2.136692 3.408437 4.659658 4.973985 6.336935 30 H 1.081548 2.161466 2.752400 2.659449 3.971957 6 7 8 9 10 6 C 0.000000 7 C 1.398630 0.000000 8 C 2.421316 1.383015 0.000000 9 H 3.384322 2.117778 1.081168 0.000000 10 H 2.137263 1.082563 2.146688 2.441408 0.000000 11 C 1.492816 2.492802 3.774581 4.610374 2.662278 12 O 2.359403 2.799942 4.182539 4.802275 2.465749 13 C 2.592682 3.866360 5.013795 5.951211 4.169781 14 H 2.886326 4.207358 5.217702 6.205237 4.645611 15 H 3.486736 4.622038 5.873081 6.738720 4.711715 16 H 2.883289 4.192579 5.205713 6.178627 4.619823 17 H 2.157661 3.385683 3.846951 4.927369 4.278408 18 H 3.385649 3.845619 3.384236 4.299370 4.928047 19 C 6.562384 6.205337 4.956494 5.080297 7.098367 20 C 7.183581 6.574783 5.221532 5.058151 7.332934 21 C 6.568438 5.747782 4.367116 3.992241 6.374555 22 C 5.210930 4.362124 2.983566 2.675981 5.008223 23 H 5.052363 3.989448 2.678220 2.049790 4.439416 24 H 7.308963 6.352959 4.992558 4.419086 6.844471 25 C 8.689219 8.059067 6.694835 6.450231 8.783219 26 H 9.152385 8.658478 7.329015 7.209013 9.457389 27 H 9.118326 8.453931 7.094286 6.797187 9.142682 28 H 9.154455 8.419244 7.043661 6.679503 9.064826 29 H 7.298635 7.082998 5.897715 6.102443 8.021264 30 H 5.037521 5.073774 4.128948 4.684211 6.102004 11 12 13 14 15 11 C 0.000000 12 O 1.217303 0.000000 13 C 1.516455 2.375738 0.000000 14 H 2.165191 3.099424 1.092921 0.000000 15 H 2.130603 2.479007 1.087854 1.779924 0.000000 16 H 2.161692 3.093758 1.093371 1.762178 1.780181 17 H 2.777976 3.984953 2.635451 2.405698 3.716335 18 H 4.660628 5.718913 4.971506 4.726954 6.058774 19 C 8.041389 8.834878 8.727825 8.587044 9.791205 20 C 8.675741 9.329851 9.535920 9.438296 10.566313 21 C 8.033386 8.543185 9.060892 9.029015 10.036917 22 C 6.663534 7.156133 7.734616 7.741382 8.689641 23 H 6.417820 6.740535 7.631460 7.698421 8.510772 24 H 8.735179 9.133383 9.853105 9.846623 10.790213 25 C 10.181325 10.825711 11.030764 10.916140 12.066104 26 H 10.641293 11.372200 11.373726 11.179366 12.433411 27 H 10.600523 11.218318 11.469401 11.441048 12.495412 28 H 10.635621 11.204105 11.564566 11.434653 12.577037 29 H 8.747790 9.617988 9.297184 9.110259 10.376451 30 H 6.435198 7.385329 6.897405 6.735098 7.978781 16 17 18 19 20 16 H 0.000000 17 H 2.438975 0.000000 18 H 4.755051 2.412279 0.000000 19 C 8.531012 6.329595 3.970843 0.000000 20 C 9.435566 7.297466 5.040425 1.394876 0.000000 21 C 9.078121 7.075456 5.067371 2.381504 1.395475 22 C 7.798315 5.888815 4.121840 2.758086 2.428221 23 H 7.811240 6.100177 4.681625 3.838335 3.388047 24 H 9.931819 8.002594 6.089123 3.370963 2.148406 25 C 10.908242 8.748927 6.437052 2.530696 1.505929 26 H 11.216786 8.968823 6.584314 2.700249 2.159223 27 H 11.277087 9.224470 6.948178 3.050697 2.153756 28 H 11.529981 9.372967 7.120907 3.391082 2.158835 29 H 9.017246 6.788897 4.391698 1.084944 2.148315 30 H 6.600834 4.384998 2.024161 2.120868 3.387414 21 22 23 24 25 21 C 0.000000 22 C 1.387869 0.000000 23 H 2.120851 1.081383 0.000000 24 H 1.084897 2.136251 2.419333 0.000000 25 C 2.530466 3.811948 4.651060 2.735604 0.000000 26 H 3.390234 4.557261 5.471475 3.714263 1.091496 27 H 3.053417 4.296551 5.100055 3.172054 1.095104 28 H 2.697435 4.067015 4.724990 2.495235 1.091327 29 H 3.371431 3.842866 4.923194 4.277959 2.736695 30 H 3.837964 3.378850 4.297424 4.922797 4.650844 26 27 28 29 30 26 H 0.000000 27 H 1.761288 0.000000 28 H 1.768983 1.761470 0.000000 29 H 2.503227 3.163219 3.719070 0.000000 30 H 4.733903 5.084634 5.477237 2.419130 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2430477 0.2017659 0.1859621 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.2771964416 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.01D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 7.27D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.001868 0.004458 0.003010 Rot= 0.999998 -0.001874 -0.000190 -0.000415 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457194688 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0043 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 -0.000546136 -0.002659470 -0.000626987 2 6 0.000142287 0.003852257 -0.000304191 3 6 0.000114443 -0.004348103 -0.000285529 4 6 0.000687001 0.002819858 0.000214018 5 6 -0.000427144 0.000068359 -0.000158105 6 6 -0.000932784 -0.000025795 -0.000630609 7 6 0.000027380 0.000143684 -0.000103759 8 6 -0.000097599 -0.000632883 0.000370305 9 1 -0.000789035 0.000233640 -0.000345045 10 1 0.000007722 0.000019366 -0.000051144 11 6 0.000576784 -0.000046736 0.000854085 12 8 -0.000062806 0.000003844 -0.000327303 13 6 0.000003580 -0.000299342 -0.000061082 14 1 -0.000073429 0.000099243 0.000010851 15 1 -0.000012309 0.000023188 -0.000054552 16 1 0.000088991 0.000119766 0.000023063 17 1 -0.000058348 0.000040908 0.000043818 18 1 -0.000501057 -0.000250104 -0.000307948 19 6 0.000626494 -0.000107854 0.000194454 20 6 0.000212422 0.000170930 0.000592427 21 6 0.000117941 0.000003161 -0.000036220 22 6 -0.000174950 0.000835876 0.000211432 23 1 0.000681279 -0.000123721 0.000529754 24 1 0.000047900 -0.000152201 -0.000031257 25 6 0.000060979 -0.000472410 -0.000075752 26 1 -0.000039332 0.000127371 0.000004240 27 1 -0.000080768 0.000206067 -0.000041744 28 1 -0.000062130 0.000125131 -0.000027926 29 1 -0.000056644 -0.000100782 0.000093453 30 1 0.000519269 0.000326754 0.000327254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348103 RMS 0.000803064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002286398 RMS 0.000476153 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 2 out of 31 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= -1.02D-03 DEPred=-1.08D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.7307D-01 1.1854D+00 Trust test= 9.42D-01 RLast= 3.95D-01 DXMaxT set to 5.73D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00147 0.00769 0.01129 0.01578 Eigenvalues --- 0.01685 0.01765 0.01943 0.02070 0.02096 Eigenvalues --- 0.02118 0.02148 0.02160 0.02176 0.02185 Eigenvalues --- 0.02194 0.02204 0.02218 0.02222 0.02263 Eigenvalues --- 0.02377 0.03568 0.06888 0.07112 0.07183 Eigenvalues --- 0.07195 0.13884 0.15916 0.15991 0.15993 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16011 0.16018 0.16021 0.16214 0.16502 Eigenvalues --- 0.22002 0.22011 0.22946 0.23104 0.24015 Eigenvalues --- 0.24789 0.24915 0.24982 0.24993 0.25098 Eigenvalues --- 0.25949 0.30836 0.31665 0.33046 0.34275 Eigenvalues --- 0.34334 0.34414 0.34523 0.34687 0.34982 Eigenvalues --- 0.35056 0.35202 0.35373 0.35404 0.35586 Eigenvalues --- 0.35594 0.35653 0.35671 0.37921 0.41128 Eigenvalues --- 0.42019 0.42233 0.44473 0.45295 0.45641 Eigenvalues --- 0.45817 0.46451 0.46694 0.47484 0.47976 Eigenvalues --- 0.50827 0.53988 0.965421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.43219302D-05 EMin= 5.17360182D-05 Quartic linear search produced a step of 0.02475. Iteration 1 RMS(Cart)= 0.01056834 RMS(Int)= 0.00004486 Iteration 2 RMS(Cart)= 0.00007294 RMS(Int)= 0.00001438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001438 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000189 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64950 -0.00022 -0.00006 -0.00023 -0.00028 2.64922 R2 2.62357 -0.00067 0.00005 -0.00129 -0.00124 2.62232 R3 2.04383 0.00023 0.00000 0.00043 0.00044 2.04427 R4 2.80993 -0.00168 -0.00005 -0.00268 -0.00273 2.80720 R5 2.65020 -0.00057 -0.00002 -0.00070 -0.00071 2.64948 R6 2.65073 -0.00030 -0.00005 -0.00041 -0.00045 2.65028 R7 2.65711 -0.00051 -0.00003 -0.00044 -0.00047 2.65664 R8 2.62192 -0.00059 0.00004 -0.00114 -0.00110 2.62083 R9 2.04300 0.00025 0.00001 0.00051 0.00051 2.04351 R10 2.64013 0.00022 0.00002 0.00018 0.00019 2.64032 R11 2.04597 -0.00007 -0.00000 -0.00015 -0.00015 2.04582 R12 2.64303 0.00005 0.00003 -0.00016 -0.00014 2.64289 R13 2.82101 0.00068 -0.00007 0.00212 0.00206 2.82307 R14 2.61352 -0.00038 0.00002 -0.00062 -0.00060 2.61292 R15 2.04575 -0.00005 -0.00000 -0.00016 -0.00016 2.04559 R16 2.04311 0.00047 0.00001 0.00068 0.00069 2.04381 R17 2.30037 -0.00032 0.00001 -0.00034 -0.00033 2.30004 R18 2.86569 0.00004 -0.00001 -0.00001 -0.00001 2.86567 R19 2.06532 0.00007 -0.00002 0.00031 0.00030 2.06562 R20 2.05575 -0.00005 0.00000 -0.00013 -0.00013 2.05562 R21 2.06617 -0.00009 0.00000 -0.00033 -0.00033 2.06584 R22 2.63593 0.00048 -0.00001 0.00081 0.00079 2.63673 R23 2.05025 -0.00008 -0.00000 -0.00024 -0.00024 2.05001 R24 2.63706 0.00005 0.00003 -0.00030 -0.00028 2.63679 R25 2.84579 0.00018 -0.00001 0.00082 0.00081 2.84660 R26 2.62269 -0.00039 0.00002 -0.00055 -0.00052 2.62217 R27 2.05016 -0.00008 -0.00000 -0.00021 -0.00021 2.04994 R28 2.04352 0.00047 0.00001 0.00065 0.00066 2.04418 R29 2.06263 0.00003 -0.00001 0.00014 0.00013 2.06276 R30 2.06945 -0.00016 0.00000 -0.00053 -0.00052 2.06892 R31 2.06231 0.00010 -0.00002 0.00033 0.00031 2.06262 A1 2.12458 -0.00068 -0.00003 -0.00246 -0.00249 2.12209 A2 2.10204 -0.00023 0.00000 -0.00331 -0.00332 2.09872 A3 2.05610 0.00092 0.00002 0.00589 0.00590 2.06200 A4 2.12428 0.00051 -0.00004 0.00058 0.00046 2.12474 A5 2.03257 0.00119 0.00007 0.00371 0.00373 2.03630 A6 2.12578 -0.00168 0.00001 -0.00460 -0.00466 2.12111 A7 2.12186 0.00050 -0.00004 0.00057 0.00048 2.12234 A8 2.12368 -0.00159 -0.00000 -0.00413 -0.00419 2.11950 A9 2.03707 0.00111 0.00009 0.00346 0.00352 2.04059 A10 2.12371 -0.00061 -0.00004 -0.00216 -0.00220 2.12150 A11 2.10059 -0.00023 -0.00000 -0.00314 -0.00316 2.09743 A12 2.05836 0.00084 0.00003 0.00544 0.00546 2.06382 A13 2.11167 -0.00014 0.00000 -0.00050 -0.00051 2.11117 A14 2.06990 0.00008 -0.00000 0.00091 0.00091 2.07081 A15 2.10159 0.00007 0.00000 -0.00039 -0.00039 2.10120 A16 2.05687 0.00041 0.00000 0.00200 0.00200 2.05887 A17 2.14802 -0.00009 -0.00002 -0.00067 -0.00069 2.14733 A18 2.07829 -0.00032 0.00001 -0.00133 -0.00131 2.07698 A19 2.11226 -0.00025 0.00000 -0.00097 -0.00097 2.11129 A20 2.06628 0.00012 -0.00000 -0.00020 -0.00020 2.06608 A21 2.10460 0.00013 -0.00000 0.00117 0.00117 2.10577 A22 2.12468 -0.00051 -0.00004 -0.00184 -0.00187 2.12281 A23 2.09894 -0.00047 0.00000 -0.00370 -0.00371 2.09523 A24 2.05924 0.00099 0.00003 0.00566 0.00568 2.06492 A25 2.10691 -0.00004 0.00000 0.00020 0.00020 2.10711 A26 2.07665 -0.00009 0.00002 -0.00059 -0.00057 2.07608 A27 2.09962 0.00013 -0.00003 0.00040 0.00037 2.09999 A28 1.93927 -0.00020 0.00007 -0.00202 -0.00195 1.93732 A29 1.89672 0.00004 -0.00001 0.00017 0.00016 1.89688 A30 1.93390 0.00021 -0.00006 0.00205 0.00199 1.93589 A31 1.90956 0.00001 0.00001 -0.00039 -0.00038 1.90918 A32 1.87477 -0.00001 -0.00000 -0.00001 -0.00001 1.87476 A33 1.90939 -0.00006 0.00000 0.00019 0.00019 1.90958 A34 2.11965 -0.00015 0.00000 -0.00045 -0.00045 2.11921 A35 2.07709 0.00012 -0.00001 0.00112 0.00111 2.07819 A36 2.08644 0.00003 0.00001 -0.00067 -0.00066 2.08579 A37 2.04525 0.00041 -0.00000 0.00200 0.00198 2.04723 A38 2.11941 -0.00028 0.00002 -0.00138 -0.00136 2.11805 A39 2.11836 -0.00013 -0.00001 -0.00056 -0.00056 2.11779 A40 2.12023 -0.00028 0.00001 -0.00108 -0.00108 2.11915 A41 2.08578 0.00013 -0.00001 -0.00015 -0.00016 2.08562 A42 2.07711 0.00015 -0.00001 0.00125 0.00124 2.07835 A43 2.12397 -0.00049 -0.00004 -0.00179 -0.00182 2.12215 A44 2.10184 -0.00049 0.00000 -0.00378 -0.00379 2.09805 A45 2.05695 0.00099 0.00003 0.00571 0.00573 2.06268 A46 1.94546 -0.00003 0.00002 -0.00046 -0.00044 1.94502 A47 1.93394 0.00026 -0.00007 0.00249 0.00242 1.93636 A48 1.94509 -0.00003 0.00001 -0.00058 -0.00057 1.94452 A49 1.87301 -0.00003 -0.00001 0.00037 0.00035 1.87336 A50 1.88970 -0.00010 0.00005 -0.00179 -0.00174 1.88796 A51 1.87350 -0.00007 -0.00000 -0.00006 -0.00007 1.87343 D1 -3.12017 -0.00039 0.00154 0.00303 0.00460 -3.11557 D2 -0.01409 0.00027 -0.00118 -0.00690 -0.00809 -0.02218 D3 0.05491 -0.00056 0.00257 -0.00153 0.00107 0.05598 D4 -3.12219 0.00010 -0.00014 -0.01146 -0.01162 -3.13381 D5 0.00308 -0.00009 0.00051 0.00441 0.00491 0.00798 D6 -3.13631 -0.00007 0.00049 0.00280 0.00329 -3.13302 D7 3.11203 0.00006 -0.00050 0.00869 0.00819 3.12022 D8 -0.02736 0.00007 -0.00051 0.00708 0.00657 -0.02078 D9 0.20944 0.00229 0.00000 0.00000 -0.00000 0.20944 D10 -2.89480 0.00139 0.00293 0.00287 0.00578 -2.88902 D11 -2.89474 0.00154 0.00286 0.01029 0.01313 -2.88162 D12 0.28420 0.00064 0.00579 0.01315 0.01891 0.30311 D13 0.01369 -0.00027 0.00117 0.00666 0.00784 0.02153 D14 -3.09604 -0.00036 0.00173 0.00129 0.00304 -3.09299 D15 3.11974 0.00043 -0.00155 -0.00317 -0.00471 3.11503 D16 0.01001 0.00034 -0.00099 -0.00853 -0.00950 0.00051 D17 -3.11956 -0.00044 0.00157 0.00069 0.00227 -3.11729 D18 0.05797 -0.00060 0.00257 -0.00392 -0.00133 0.05664 D19 -0.01355 0.00036 -0.00122 -0.00220 -0.00342 -0.01696 D20 -3.11920 0.00019 -0.00021 -0.00680 -0.00702 -3.12622 D21 3.12214 0.00047 -0.00150 -0.00123 -0.00273 3.11941 D22 0.00853 0.00038 -0.00094 -0.00654 -0.00748 0.00104 D23 0.01617 -0.00037 0.00128 0.00155 0.00285 0.01902 D24 -3.09745 -0.00046 0.00184 -0.00376 -0.00190 -3.09935 D25 0.00297 -0.00012 0.00045 0.00254 0.00299 0.00596 D26 -3.13260 -0.00012 0.00048 0.00063 0.00110 -3.13150 D27 3.10946 0.00002 -0.00052 0.00688 0.00636 3.11582 D28 -0.02611 0.00002 -0.00050 0.00496 0.00447 -0.02164 D29 0.00554 -0.00013 0.00030 -0.00211 -0.00181 0.00373 D30 -3.13777 -0.00005 0.00008 -0.00265 -0.00257 -3.14035 D31 3.14100 -0.00013 0.00027 -0.00015 0.00012 3.14112 D32 -0.00231 -0.00005 0.00005 -0.00070 -0.00065 -0.00296 D33 -0.00295 0.00011 -0.00023 0.00147 0.00124 -0.00171 D34 3.12893 0.00017 -0.00059 0.00146 0.00088 3.12981 D35 3.14029 0.00003 -0.00002 0.00199 0.00197 -3.14092 D36 -0.01101 0.00010 -0.00038 0.00198 0.00161 -0.00940 D37 3.12452 0.00001 -0.00033 0.00864 0.00831 3.13283 D38 -0.01956 0.00004 -0.00039 0.01053 0.01013 -0.00942 D39 -0.01882 0.00009 -0.00055 0.00810 0.00754 -0.01128 D40 3.12029 0.00012 -0.00062 0.00998 0.00937 3.12966 D41 -0.00824 0.00015 -0.00059 -0.00123 -0.00182 -0.01006 D42 3.10599 0.00022 -0.00113 0.00382 0.00271 3.10870 D43 -3.13991 0.00009 -0.00022 -0.00122 -0.00144 -3.14135 D44 -0.02568 0.00015 -0.00076 0.00384 0.00309 -0.02259 D45 1.03953 0.00002 -0.00005 0.00301 0.00296 1.04249 D46 3.14148 -0.00006 -0.00001 0.00139 0.00138 -3.14032 D47 -1.04328 0.00002 -0.00005 0.00299 0.00294 -1.04034 D48 -2.10453 0.00005 -0.00011 0.00489 0.00478 -2.09976 D49 -0.00259 -0.00003 -0.00007 0.00327 0.00320 0.00061 D50 2.09584 0.00005 -0.00012 0.00487 0.00476 2.10060 D51 0.00870 -0.00011 0.00023 -0.00127 -0.00105 0.00765 D52 -3.11305 -0.00008 0.00009 -0.00483 -0.00474 -3.11779 D53 -3.13511 -0.00012 0.00024 0.00034 0.00058 -3.13453 D54 0.02632 -0.00009 0.00011 -0.00322 -0.00311 0.02321 D55 -0.00909 0.00010 -0.00024 0.00103 0.00079 -0.00830 D56 3.11942 0.00019 -0.00062 0.00212 0.00150 3.12092 D57 3.11267 0.00007 -0.00010 0.00457 0.00447 3.11715 D58 -0.04200 0.00015 -0.00049 0.00566 0.00518 -0.03682 D59 -0.52801 -0.00011 0.00009 -0.00199 -0.00190 -0.52990 D60 1.55666 0.00000 0.00005 -0.00017 -0.00013 1.55654 D61 -2.64148 0.00007 0.00001 0.00103 0.00103 -2.64044 D62 2.63426 -0.00008 -0.00005 -0.00572 -0.00576 2.62849 D63 -1.56426 0.00003 -0.00009 -0.00390 -0.00399 -1.56825 D64 0.52079 0.00009 -0.00013 -0.00271 -0.00283 0.51795 D65 -0.00228 0.00009 -0.00049 -0.00390 -0.00438 -0.00666 D66 3.10824 0.00016 -0.00103 0.00116 0.00015 3.10839 D67 -3.13085 0.00001 -0.00010 -0.00498 -0.00508 -3.13593 D68 -0.02033 0.00008 -0.00065 0.00009 -0.00054 -0.02087 Item Value Threshold Converged? Maximum Force 0.001684 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.041122 0.001800 NO RMS Displacement 0.010569 0.001200 NO Predicted change in Energy=-4.813272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020615 -0.182456 0.011059 2 6 0 -0.005664 -0.022853 1.403773 3 6 0 1.264164 -0.002257 2.174383 4 6 0 2.508713 0.107917 1.537304 5 6 0 3.695065 0.098441 2.255582 6 6 0 3.691932 -0.029054 3.646946 7 6 0 2.456809 -0.151263 4.291533 8 6 0 1.275481 -0.143929 3.573015 9 1 0 0.346574 -0.272361 4.111862 10 1 0 2.447125 -0.261587 5.368331 11 6 0 4.941059 -0.043230 4.466235 12 8 0 4.889027 -0.147425 5.677778 13 6 0 6.280399 0.073602 3.764716 14 1 0 6.348029 1.008744 3.202797 15 1 0 7.069421 0.044054 4.512948 16 1 0 6.421989 -0.745637 3.054871 17 1 0 4.628909 0.196002 1.716661 18 1 0 2.560940 0.233263 0.464483 19 6 0 -1.206668 -0.170748 -0.709204 20 6 0 -2.438478 0.010108 -0.079294 21 6 0 -2.429487 0.188359 1.304573 22 6 0 -1.245300 0.176402 2.027737 23 1 0 -1.296102 0.350938 3.094088 24 1 0 -3.365432 0.351343 1.828213 25 6 0 -3.727456 -0.007694 -0.858606 26 1 0 -3.582556 0.355189 -1.877837 27 1 0 -4.128777 -1.023941 -0.928108 28 1 0 -4.489815 0.611231 -0.382063 29 1 0 -1.171429 -0.305979 -1.784983 30 1 0 0.902449 -0.346860 -0.528545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401909 0.000000 3 C 2.522519 1.485506 0.000000 4 C 2.968374 2.521314 1.402466 0.000000 5 C 4.350065 3.799432 2.434340 1.386882 0.000000 6 C 5.198674 4.324821 2.839580 2.422675 1.397196 7 C 4.945813 3.797292 2.434529 2.766884 2.395981 8 C 3.790631 2.522222 1.405834 2.393409 2.765638 9 H 4.118191 2.742275 2.160729 3.383461 3.846512 10 H 5.898845 4.668071 3.415839 3.849298 3.372860 11 C 6.669797 5.818003 4.332877 3.810222 2.541567 12 O 7.497835 6.499280 5.043262 4.782742 3.632826 13 C 7.338821 6.715501 5.262845 4.380429 2.993670 14 H 7.222588 6.683569 5.284453 4.280853 2.960421 15 H 8.401603 7.728407 6.258757 5.445970 4.060165 16 H 7.147665 6.675572 5.284982 4.283140 2.964363 17 H 4.966929 4.650276 3.401519 2.129591 1.082599 18 H 2.653836 2.745054 2.158902 1.081380 2.124253 19 C 1.387673 2.434945 3.801115 4.350691 5.734928 20 C 2.427201 2.849413 4.334601 5.205541 6.563520 21 C 2.759230 2.435030 3.799469 4.944336 6.198600 22 C 2.386551 1.402045 2.520086 3.786533 4.946230 23 H 3.378823 2.159193 2.743277 4.118162 5.067405 24 H 3.843799 3.407083 4.655967 5.886380 7.077939 25 C 3.811500 4.355494 5.840832 6.681584 8.050046 26 H 4.067482 4.868884 6.327633 6.987695 8.373460 27 H 4.297340 4.841478 6.305006 7.170470 8.521040 28 H 4.556120 4.868150 6.326140 7.274386 8.614660 29 H 2.136679 3.406954 4.658427 4.975173 6.338177 30 H 1.081780 2.159515 2.748710 2.656057 3.968420 6 7 8 9 10 6 C 0.000000 7 C 1.398555 0.000000 8 C 2.420309 1.382700 0.000000 9 H 3.386261 2.121329 1.081535 0.000000 10 H 2.137004 1.082478 2.147034 2.447681 0.000000 11 C 1.493906 2.492727 3.774181 4.613823 2.661046 12 O 2.360367 2.799531 4.181837 4.806411 2.464078 13 C 2.593178 3.866257 5.013310 5.954031 4.168684 14 H 2.886026 4.203874 5.215023 6.203635 4.639002 15 H 3.487512 4.622052 5.872696 6.742230 4.710703 16 H 2.883965 4.195863 5.207405 6.184811 4.624494 17 H 2.157447 3.386530 3.847998 4.928970 4.278349 18 H 3.387628 3.847729 3.384915 4.296795 4.930067 19 C 6.556859 6.199098 4.949665 5.066119 7.091889 20 C 7.174143 6.564603 5.211197 5.040049 7.322537 21 C 6.557877 5.737000 4.356952 3.974877 6.363798 22 C 5.200030 4.351752 2.974026 2.660644 4.998540 23 H 5.032945 3.971200 2.662200 2.030456 4.422569 24 H 7.297868 6.341849 4.982741 4.402618 6.833296 25 C 8.680310 8.049204 6.684849 6.432210 8.772950 26 H 9.142704 8.648211 7.318567 7.190853 9.446926 27 H 9.115065 8.448442 7.088056 6.781957 9.136127 28 H 9.142421 8.407109 7.032179 6.660837 9.052622 29 H 7.296220 7.078990 5.892518 6.089191 8.016596 30 H 5.031594 5.068279 4.123485 4.674176 6.096429 11 12 13 14 15 11 C 0.000000 12 O 1.217128 0.000000 13 C 1.516448 2.375832 0.000000 14 H 2.163907 3.096926 1.093077 0.000000 15 H 2.130664 2.479438 1.087786 1.779755 0.000000 16 H 2.162979 3.096364 1.093197 1.762159 1.780103 17 H 2.777558 3.984477 2.633806 2.413405 3.714621 18 H 4.664272 5.722181 4.975078 4.737275 6.062365 19 C 8.037162 8.829020 8.725356 8.588853 9.788292 20 C 8.667309 9.319926 9.528865 9.432502 10.558882 21 C 8.023384 8.532194 9.051387 9.017820 10.027151 22 C 6.653236 7.145463 7.724236 7.728662 8.679192 23 H 6.398463 6.721581 7.611178 7.673153 8.490543 24 H 8.724256 9.121624 9.842218 9.832242 10.779072 25 C 10.173414 10.816082 11.024468 10.910708 12.059388 26 H 10.632873 11.362555 11.366423 11.173920 12.425922 27 H 10.598238 11.212797 11.470752 11.443761 12.495813 28 H 10.624297 11.191958 11.553456 11.422263 12.565777 29 H 8.746958 9.614940 9.299086 9.118591 10.377768 30 H 6.430427 7.379094 6.894289 6.739059 7.975024 16 17 18 19 20 16 H 0.000000 17 H 2.427473 0.000000 18 H 4.751426 2.417816 0.000000 19 C 8.526146 6.330346 3.966817 0.000000 20 C 9.428786 7.294380 5.033853 1.395296 0.000000 21 C 9.071082 7.070420 5.060843 2.383180 1.395329 22 C 7.790538 5.882473 4.115150 2.759140 2.427119 23 H 7.795701 6.084988 4.669630 3.839946 3.389918 24 H 9.924801 7.996629 6.082400 3.372140 2.148085 25 C 10.902802 8.746561 6.430595 2.530471 1.506356 26 H 11.208673 8.965150 6.576007 2.699473 2.159341 27 H 11.280968 9.229308 6.947819 3.051980 2.155656 28 H 11.520463 9.366333 7.111445 3.390806 2.158935 29 H 9.015403 6.793925 4.391066 1.084818 2.148185 30 H 6.592815 4.384308 2.018227 2.124153 3.389844 21 22 23 24 25 21 C 0.000000 22 C 1.387591 0.000000 23 H 2.124466 1.081734 0.000000 24 H 1.084784 2.136674 2.425812 0.000000 25 C 2.530317 3.811295 4.654449 2.734770 0.000000 26 H 3.388972 4.555024 5.472470 3.712407 1.091564 27 H 3.056489 4.300266 5.108072 3.173548 1.094827 28 H 2.696018 4.064860 4.727703 2.493411 1.091491 29 H 3.372305 3.843824 4.924675 4.277956 2.735036 30 H 3.840388 3.379528 4.294650 4.925100 4.654030 26 27 28 29 30 26 H 0.000000 27 H 1.761347 0.000000 28 H 1.768055 1.761335 0.000000 29 H 2.501859 3.161584 3.717680 0.000000 30 H 4.735898 5.092281 5.478677 2.425135 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2413212 0.2021195 0.1862932 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.6711738828 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 7.47D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000194 -0.002410 -0.001350 Rot= 1.000000 -0.000270 0.000050 0.000025 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457248766 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0043 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 -0.000399107 -0.002782095 0.000098288 2 6 0.000247292 0.005364620 -0.000392390 3 6 0.000122565 -0.005257711 -0.000206801 4 6 0.000049025 0.002702195 0.000285212 5 6 -0.000066714 -0.000015876 -0.000084521 6 6 -0.000267110 0.000035748 -0.000183693 7 6 -0.000034590 0.000041769 -0.000003248 8 6 0.000032467 -0.000068448 0.000120438 9 1 -0.000103028 0.000016771 -0.000032249 10 1 0.000004771 -0.000035696 0.000007303 11 6 0.000222618 0.000015736 0.000361422 12 8 -0.000072599 -0.000011935 -0.000218006 13 6 0.000008733 -0.000083206 -0.000038651 14 1 -0.000028577 0.000028614 0.000007056 15 1 0.000019201 -0.000002008 -0.000013792 16 1 0.000036496 0.000038029 0.000017655 17 1 -0.000015647 0.000015864 0.000008819 18 1 -0.000011817 -0.000023084 -0.000014375 19 6 0.000268616 -0.000007127 0.000008645 20 6 -0.000015207 0.000073903 0.000126577 21 6 0.000022792 0.000001348 0.000041107 22 6 -0.000111473 -0.000000489 0.000037218 23 1 0.000075899 -0.000016499 0.000073763 24 1 0.000006367 0.000018259 -0.000005178 25 6 0.000031926 -0.000118445 -0.000014578 26 1 0.000008680 0.000023608 -0.000001560 27 1 -0.000018660 0.000025817 -0.000005816 28 1 -0.000009506 0.000023654 0.000006166 29 1 -0.000029587 -0.000007511 -0.000001513 30 1 0.000026174 0.000004198 0.000016704 ------------------------------------------------------------------- Cartesian Forces: Max 0.005364620 RMS 0.000897744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002557367 RMS 0.000333055 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 2 out of 31 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= -5.41D-05 DEPred=-4.81D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 9.6379D-01 1.4301D-01 Trust test= 1.12D+00 RLast= 4.77D-02 DXMaxT set to 5.73D-01 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00147 0.00755 0.01122 0.01586 Eigenvalues --- 0.01681 0.01767 0.01929 0.02071 0.02107 Eigenvalues --- 0.02115 0.02148 0.02160 0.02177 0.02185 Eigenvalues --- 0.02195 0.02205 0.02219 0.02221 0.02274 Eigenvalues --- 0.02399 0.03566 0.06861 0.07110 0.07176 Eigenvalues --- 0.07182 0.13537 0.15871 0.15989 0.15993 Eigenvalues --- 0.15996 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16013 0.16019 0.16025 0.16219 0.16553 Eigenvalues --- 0.21999 0.22011 0.22943 0.23094 0.24013 Eigenvalues --- 0.24782 0.24891 0.24968 0.24995 0.25069 Eigenvalues --- 0.25805 0.30839 0.31661 0.32810 0.34269 Eigenvalues --- 0.34336 0.34411 0.34522 0.34687 0.34867 Eigenvalues --- 0.35056 0.35213 0.35373 0.35406 0.35586 Eigenvalues --- 0.35594 0.35655 0.35670 0.37622 0.40787 Eigenvalues --- 0.42009 0.42245 0.44249 0.45293 0.45624 Eigenvalues --- 0.45796 0.46401 0.46682 0.47641 0.47982 Eigenvalues --- 0.49711 0.53556 0.964661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.17D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41351 0.41268 0.40677 0.40594 0.40544 D62 A38 A39 A49 A51 1 0.40461 0.00689 -0.00680 0.00595 -0.00550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.68993645D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16633 -0.16633 Iteration 1 RMS(Cart)= 0.00358569 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64922 0.00008 -0.00005 0.00019 0.00015 2.64937 R2 2.62232 -0.00021 -0.00021 -0.00031 -0.00052 2.62181 R3 2.04427 0.00001 0.00007 0.00002 0.00010 2.04436 R4 2.80720 -0.00012 -0.00045 0.00024 -0.00021 2.80699 R5 2.64948 0.00001 -0.00012 0.00024 0.00013 2.64961 R6 2.65028 0.00003 -0.00008 0.00013 0.00005 2.65033 R7 2.65664 0.00001 -0.00008 0.00023 0.00015 2.65679 R8 2.62083 -0.00014 -0.00018 -0.00017 -0.00035 2.62047 R9 2.04351 0.00001 0.00009 0.00001 0.00009 2.04361 R10 2.64032 0.00002 0.00003 -0.00004 -0.00001 2.64031 R11 2.04582 -0.00002 -0.00003 -0.00002 -0.00005 2.04577 R12 2.64289 0.00001 -0.00002 -0.00001 -0.00003 2.64286 R13 2.82307 0.00022 0.00034 0.00048 0.00082 2.82389 R14 2.61292 -0.00010 -0.00010 -0.00014 -0.00024 2.61269 R15 2.04559 0.00001 -0.00003 0.00005 0.00003 2.04561 R16 2.04381 0.00007 0.00012 0.00000 0.00012 2.04392 R17 2.30004 -0.00021 -0.00006 -0.00020 -0.00025 2.29979 R18 2.86567 0.00004 -0.00000 0.00013 0.00013 2.86580 R19 2.06562 0.00002 0.00005 -0.00001 0.00004 2.06566 R20 2.05562 0.00000 -0.00002 0.00003 0.00001 2.05563 R21 2.06584 -0.00004 -0.00005 -0.00004 -0.00009 2.06575 R22 2.63673 0.00012 0.00013 0.00013 0.00026 2.63699 R23 2.05001 0.00000 -0.00004 0.00003 -0.00001 2.05000 R24 2.63679 0.00001 -0.00005 0.00001 -0.00004 2.63675 R25 2.84660 -0.00000 0.00013 -0.00006 0.00007 2.84667 R26 2.62217 -0.00010 -0.00009 -0.00014 -0.00023 2.62194 R27 2.04994 -0.00001 -0.00004 0.00001 -0.00003 2.04992 R28 2.04418 0.00007 0.00011 -0.00001 0.00010 2.04428 R29 2.06276 0.00001 0.00002 0.00001 0.00003 2.06279 R30 2.06892 -0.00002 -0.00009 0.00001 -0.00007 2.06885 R31 2.06262 0.00002 0.00005 0.00004 0.00009 2.06271 A1 2.12209 -0.00007 -0.00041 0.00013 -0.00028 2.12181 A2 2.09872 0.00001 -0.00055 0.00014 -0.00042 2.09830 A3 2.06200 0.00006 0.00098 -0.00027 0.00071 2.06271 A4 2.12474 0.00028 0.00008 0.00054 0.00061 2.12535 A5 2.03630 0.00013 0.00062 -0.00015 0.00047 2.03677 A6 2.12111 -0.00037 -0.00078 -0.00034 -0.00112 2.12000 A7 2.12234 0.00028 0.00008 0.00048 0.00055 2.12289 A8 2.11950 -0.00034 -0.00070 -0.00031 -0.00101 2.11849 A9 2.04059 0.00010 0.00059 -0.00022 0.00036 2.04095 A10 2.12150 -0.00005 -0.00037 0.00017 -0.00019 2.12131 A11 2.09743 0.00002 -0.00053 0.00018 -0.00035 2.09708 A12 2.06382 0.00004 0.00091 -0.00037 0.00053 2.06435 A13 2.11117 -0.00003 -0.00008 -0.00011 -0.00019 2.11097 A14 2.07081 0.00002 0.00015 0.00005 0.00020 2.07101 A15 2.10120 0.00002 -0.00007 0.00006 -0.00001 2.10119 A16 2.05887 0.00009 0.00033 0.00012 0.00045 2.05932 A17 2.14733 0.00002 -0.00011 0.00015 0.00004 2.14737 A18 2.07698 -0.00011 -0.00022 -0.00028 -0.00050 2.07648 A19 2.11129 -0.00004 -0.00016 -0.00006 -0.00023 2.11106 A20 2.06608 0.00002 -0.00003 -0.00001 -0.00004 2.06604 A21 2.10577 0.00002 0.00019 0.00007 0.00026 2.10603 A22 2.12281 -0.00005 -0.00031 0.00009 -0.00023 2.12258 A23 2.09523 -0.00006 -0.00062 0.00008 -0.00054 2.09470 A24 2.06492 0.00011 0.00094 -0.00018 0.00076 2.06568 A25 2.10711 -0.00011 0.00003 -0.00046 -0.00042 2.10669 A26 2.07608 0.00003 -0.00009 0.00019 0.00009 2.07618 A27 2.09999 0.00008 0.00006 0.00027 0.00033 2.10032 A28 1.93732 -0.00007 -0.00032 -0.00008 -0.00041 1.93691 A29 1.89688 0.00003 0.00003 0.00015 0.00018 1.89706 A30 1.93589 0.00007 0.00033 0.00008 0.00041 1.93630 A31 1.90918 0.00000 -0.00006 0.00011 0.00004 1.90922 A32 1.87476 0.00000 -0.00000 0.00002 0.00002 1.87478 A33 1.90958 -0.00004 0.00003 -0.00028 -0.00025 1.90933 A34 2.11921 -0.00003 -0.00007 -0.00009 -0.00016 2.11905 A35 2.07819 0.00005 0.00018 0.00022 0.00040 2.07859 A36 2.08579 -0.00001 -0.00011 -0.00013 -0.00024 2.08555 A37 2.04723 0.00009 0.00033 0.00015 0.00048 2.04771 A38 2.11805 -0.00009 -0.00023 -0.00020 -0.00043 2.11762 A39 2.11779 -0.00001 -0.00009 0.00004 -0.00006 2.11774 A40 2.11915 -0.00006 -0.00018 -0.00012 -0.00030 2.11885 A41 2.08562 0.00003 -0.00003 0.00006 0.00003 2.08565 A42 2.07835 0.00003 0.00021 0.00006 0.00027 2.07862 A43 2.12215 -0.00005 -0.00030 0.00011 -0.00020 2.12195 A44 2.09805 -0.00006 -0.00063 0.00006 -0.00057 2.09749 A45 2.06268 0.00011 0.00095 -0.00020 0.00075 2.06343 A46 1.94502 -0.00002 -0.00007 -0.00015 -0.00022 1.94480 A47 1.93636 0.00005 0.00040 0.00014 0.00054 1.93690 A48 1.94452 -0.00001 -0.00009 -0.00008 -0.00018 1.94435 A49 1.87336 0.00000 0.00006 0.00008 0.00014 1.87350 A50 1.88796 -0.00000 -0.00029 0.00002 -0.00027 1.88769 A51 1.87343 -0.00001 -0.00001 -0.00001 -0.00002 1.87341 D1 -3.11557 -0.00050 0.00076 0.00033 0.00110 -3.11447 D2 -0.02218 0.00045 -0.00135 0.00154 0.00019 -0.02199 D3 0.05598 -0.00057 0.00018 0.00051 0.00069 0.05667 D4 -3.13381 0.00038 -0.00193 0.00172 -0.00021 -3.13403 D5 0.00798 -0.00019 0.00082 -0.00047 0.00035 0.00833 D6 -3.13302 -0.00013 0.00055 -0.00027 0.00027 -3.13275 D7 3.12022 -0.00012 0.00136 -0.00064 0.00073 3.12095 D8 -0.02078 -0.00006 0.00109 -0.00044 0.00065 -0.02013 D9 0.20944 0.00256 -0.00000 0.00000 -0.00000 0.20944 D10 -2.88902 0.00158 0.00096 0.00157 0.00253 -2.88649 D11 -2.88162 0.00155 0.00218 -0.00128 0.00090 -2.88071 D12 0.30311 0.00057 0.00315 0.00029 0.00344 0.30654 D13 0.02153 -0.00046 0.00130 -0.00196 -0.00066 0.02088 D14 -3.09299 -0.00039 0.00051 -0.00059 -0.00008 -3.09307 D15 3.11503 0.00050 -0.00078 -0.00073 -0.00151 3.11352 D16 0.00051 0.00057 -0.00158 0.00064 -0.00093 -0.00043 D17 -3.11729 -0.00051 0.00038 0.00018 0.00056 -3.11672 D18 0.05664 -0.00057 -0.00022 0.00103 0.00082 0.05746 D19 -0.01696 0.00042 -0.00057 -0.00132 -0.00189 -0.01886 D20 -3.12622 0.00036 -0.00117 -0.00047 -0.00164 -3.12787 D21 3.11941 0.00051 -0.00045 -0.00096 -0.00142 3.11799 D22 0.00104 0.00057 -0.00124 -0.00019 -0.00144 -0.00039 D23 0.01902 -0.00043 0.00047 0.00052 0.00099 0.02001 D24 -3.09935 -0.00038 -0.00032 0.00129 0.00098 -3.09837 D25 0.00596 -0.00017 0.00050 0.00100 0.00150 0.00746 D26 -3.13150 -0.00011 0.00018 0.00080 0.00098 -3.13052 D27 3.11582 -0.00011 0.00106 0.00018 0.00124 3.11706 D28 -0.02164 -0.00006 0.00074 -0.00003 0.00072 -0.02092 D29 0.00373 -0.00008 -0.00030 0.00017 -0.00013 0.00360 D30 -3.14035 -0.00001 -0.00043 -0.00077 -0.00120 -3.14155 D31 3.14112 -0.00014 0.00002 0.00038 0.00040 3.14152 D32 -0.00296 -0.00006 -0.00011 -0.00056 -0.00067 -0.00363 D33 -0.00171 0.00007 0.00021 -0.00097 -0.00076 -0.00247 D34 3.12981 0.00012 0.00015 -0.00142 -0.00127 3.12854 D35 -3.14092 -0.00001 0.00033 -0.00007 0.00026 -3.14066 D36 -0.00940 0.00005 0.00027 -0.00052 -0.00025 -0.00965 D37 3.13283 -0.00001 0.00138 0.00435 0.00574 3.13856 D38 -0.00942 -0.00001 0.00169 0.00440 0.00608 -0.00334 D39 -0.01128 0.00007 0.00125 0.00340 0.00466 -0.00662 D40 3.12966 0.00007 0.00156 0.00345 0.00501 3.13466 D41 -0.01006 0.00020 -0.00030 0.00062 0.00032 -0.00974 D42 3.10870 0.00014 0.00045 -0.00013 0.00032 3.10902 D43 -3.14135 0.00014 -0.00024 0.00108 0.00084 -3.14051 D44 -0.02259 0.00009 0.00051 0.00033 0.00084 -0.02175 D45 1.04249 0.00001 0.00049 -0.00219 -0.00170 1.04079 D46 -3.14032 -0.00001 0.00023 -0.00201 -0.00178 3.14108 D47 -1.04034 0.00001 0.00049 -0.00222 -0.00173 -1.04206 D48 -2.09976 0.00001 0.00079 -0.00215 -0.00136 -2.10111 D49 0.00061 -0.00001 0.00053 -0.00197 -0.00144 -0.00082 D50 2.10060 0.00001 0.00079 -0.00217 -0.00138 2.09922 D51 0.00765 -0.00008 -0.00017 -0.00025 -0.00042 0.00723 D52 -3.11779 -0.00000 -0.00079 0.00065 -0.00014 -3.11793 D53 -3.13453 -0.00014 0.00010 -0.00045 -0.00035 -3.13488 D54 0.02321 -0.00006 -0.00052 0.00045 -0.00007 0.02314 D55 -0.00830 0.00007 0.00013 -0.00017 -0.00004 -0.00834 D56 3.12092 0.00014 0.00025 -0.00036 -0.00011 3.12081 D57 3.11715 -0.00001 0.00074 -0.00107 -0.00033 3.11682 D58 -0.03682 0.00005 0.00086 -0.00125 -0.00039 -0.03721 D59 -0.52990 -0.00006 -0.00032 0.00031 -0.00000 -0.52991 D60 1.55654 -0.00004 -0.00002 0.00041 0.00039 1.55693 D61 -2.64044 -0.00003 0.00017 0.00044 0.00061 -2.63983 D62 2.62849 0.00003 -0.00096 0.00124 0.00028 2.62878 D63 -1.56825 0.00005 -0.00066 0.00134 0.00068 -1.56758 D64 0.51795 0.00006 -0.00047 0.00137 0.00090 0.51885 D65 -0.00666 0.00021 -0.00073 0.00133 0.00060 -0.00607 D66 3.10839 0.00014 0.00003 -0.00001 0.00002 3.10841 D67 -3.13593 0.00015 -0.00085 0.00151 0.00067 -3.13527 D68 -0.02087 0.00008 -0.00009 0.00017 0.00008 -0.02079 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.016944 0.001800 NO RMS Displacement 0.003586 0.001200 NO Predicted change in Energy=-1.833085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020918 -0.185577 0.009754 2 6 0 -0.004909 -0.023814 1.402287 3 6 0 1.264925 -0.002215 2.172641 4 6 0 2.509790 0.106722 1.535906 5 6 0 3.695565 0.097430 2.254777 6 6 0 3.691390 -0.030417 3.646101 7 6 0 2.456103 -0.153014 4.290268 8 6 0 1.275222 -0.144813 3.571267 9 1 0 0.345547 -0.273219 4.108919 10 1 0 2.446202 -0.264790 5.366928 11 6 0 4.940289 -0.045949 4.466507 12 8 0 4.887063 -0.156391 5.677310 13 6 0 6.279999 0.077871 3.766747 14 1 0 6.344775 1.015506 3.208615 15 1 0 7.068508 0.048074 4.515518 16 1 0 6.425319 -0.737985 3.053842 17 1 0 4.629806 0.194899 1.716580 18 1 0 2.562102 0.231150 0.462934 19 6 0 -1.207359 -0.173363 -0.709335 20 6 0 -2.438345 0.010579 -0.078405 21 6 0 -2.428331 0.190868 1.305172 22 6 0 -1.243683 0.177870 2.027332 23 1 0 -1.292509 0.353965 3.093575 24 1 0 -3.363687 0.356310 1.829066 25 6 0 -3.727856 -0.006552 -0.856922 26 1 0 -3.582773 0.354390 -1.876834 27 1 0 -4.131459 -1.021989 -0.924400 28 1 0 -4.488669 0.614949 -0.381154 29 1 0 -1.173713 -0.310516 -1.784915 30 1 0 0.901915 -0.351662 -0.529832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401988 0.000000 3 C 2.522913 1.485393 0.000000 4 C 2.969690 2.521628 1.402494 0.000000 5 C 4.351145 3.799335 2.434068 1.386695 0.000000 6 C 5.198877 4.324047 2.838946 2.422376 1.397192 7 C 4.945653 3.796539 2.434335 2.767101 2.396290 8 C 3.790252 2.521478 1.405914 2.393767 2.765843 9 H 4.116447 2.740599 2.160526 3.383593 3.846797 10 H 5.898496 4.667376 3.415820 3.849518 3.373068 11 C 6.670510 5.817639 4.332670 3.810387 2.541976 12 O 7.497354 6.498061 5.042456 4.782456 3.632882 13 C 7.340705 6.715735 5.262942 4.380863 2.994284 14 H 7.224773 6.682925 5.283358 4.281465 2.961584 15 H 8.403360 7.728558 6.258848 5.446415 4.060804 16 H 7.150216 6.677238 5.286543 4.283576 2.964453 17 H 4.968627 4.650506 3.401364 2.129527 1.082573 18 H 2.655376 2.745348 2.158756 1.081429 2.124458 19 C 1.387401 2.434583 3.800955 4.351638 5.735673 20 C 2.426975 2.848726 4.333772 5.205698 6.563241 21 C 2.759612 2.434850 3.798674 4.944225 6.197789 22 C 2.387021 1.402112 2.519258 3.786176 4.945136 23 H 3.379053 2.158955 2.741433 4.116424 5.064610 24 H 3.844170 3.407055 4.655173 5.886083 7.076813 25 C 3.811112 4.354843 5.840046 6.681818 8.049886 26 H 4.066645 4.867934 6.326578 6.987666 8.373198 27 H 4.297532 4.841305 6.304963 7.171700 8.521887 28 H 4.555705 4.867522 6.325077 7.274053 8.613805 29 H 2.136676 3.406839 4.658782 4.976960 6.339984 30 H 1.081830 2.159374 2.749045 2.657566 3.969913 6 7 8 9 10 6 C 0.000000 7 C 1.398540 0.000000 8 C 2.420032 1.382574 0.000000 9 H 3.386417 2.121741 1.081598 0.000000 10 H 2.136976 1.082492 2.147088 2.448552 0.000000 11 C 1.494341 2.492729 3.774115 4.614236 2.660661 12 O 2.360363 2.798833 4.181023 4.806129 2.462903 13 C 2.593681 3.866467 5.013542 5.954668 4.168453 14 H 2.885446 4.202044 5.213274 6.201781 4.636414 15 H 3.488119 4.622278 5.872902 6.742904 4.710466 16 H 2.885444 4.198287 5.209902 6.188120 4.626840 17 H 2.157416 3.386723 3.848182 4.929229 4.278373 18 H 3.387664 3.848026 3.385136 4.296594 4.930370 19 C 6.556523 6.198176 4.948492 5.063305 7.090686 20 C 7.172676 6.562598 5.209110 5.036296 7.320265 21 C 6.555906 5.734697 4.354787 3.971244 6.361333 22 C 5.197956 4.349573 2.971993 2.657468 4.996409 23 H 5.029144 3.967518 2.658987 2.026700 4.419158 24 H 7.295567 6.339313 4.980549 4.399143 6.830596 25 C 8.678883 8.047134 6.682721 6.428320 8.770518 26 H 9.141354 8.646308 7.316497 7.187130 9.444788 27 H 9.114256 8.446529 7.086089 6.777798 9.133443 28 H 9.140495 8.404868 7.030028 6.657270 9.050238 29 H 7.296822 7.078715 5.891809 6.086610 8.015904 30 H 5.032175 5.068365 4.123246 4.672656 6.096240 11 12 13 14 15 11 C 0.000000 12 O 1.216995 0.000000 13 C 1.516516 2.376006 0.000000 14 H 2.163691 3.097212 1.093100 0.000000 15 H 2.130859 2.479974 1.087792 1.779806 0.000000 16 H 2.163296 3.096299 1.093148 1.762150 1.779910 17 H 2.777860 3.984592 2.634391 2.416749 3.715222 18 H 4.664885 5.722356 4.976087 4.739472 6.063386 19 C 8.037359 8.827882 8.726910 8.590603 9.789693 20 C 8.666237 9.317604 9.528864 9.431732 10.558683 21 C 8.021638 8.529430 9.050257 9.015016 10.025800 22 C 6.651404 7.142837 7.722782 7.725397 8.677583 23 H 6.394736 6.717386 7.607383 7.666745 8.486584 24 H 8.722037 9.118483 9.840367 9.828119 10.776954 25 C 10.172373 10.813671 11.024637 10.910137 12.059336 26 H 10.632066 11.360640 11.366651 11.173857 12.426013 27 H 10.597694 11.210066 11.472359 11.444853 12.497080 28 H 10.622704 11.189473 11.552391 11.419736 12.564517 29 H 8.748216 9.614654 9.302130 9.122572 10.380667 30 H 6.431588 7.378900 6.897020 6.743134 7.977607 16 17 18 19 20 16 H 0.000000 17 H 2.425368 0.000000 18 H 4.751471 2.418335 0.000000 19 C 8.528661 6.331917 3.968208 0.000000 20 C 9.430581 7.294842 5.034498 1.395434 0.000000 21 C 9.072361 7.070119 5.061167 2.383627 1.395310 22 C 7.791412 5.881729 4.115117 2.759353 2.426795 23 H 7.794794 6.082371 4.668339 3.840241 3.390031 24 H 9.925835 7.995914 6.082513 3.372504 2.148076 25 C 10.904863 8.747229 6.431337 2.530319 1.506393 26 H 11.210119 8.965742 6.576412 2.698921 2.159229 27 H 11.285062 9.231216 6.949734 3.052340 2.156047 28 H 11.521491 9.366083 7.111480 3.390595 2.158876 29 H 9.018956 6.796819 4.393465 1.084811 2.148156 30 H 6.595450 4.386601 2.020266 2.124393 3.390036 21 22 23 24 25 21 C 0.000000 22 C 1.387471 0.000000 23 H 2.124871 1.081789 0.000000 24 H 1.084770 2.136719 2.426678 0.000000 25 C 2.530294 3.811043 4.654816 2.734742 0.000000 26 H 3.388900 4.554670 5.472685 3.712371 1.091582 27 H 3.056576 4.300190 5.108523 3.173446 1.094788 28 H 2.696021 4.064698 4.728349 2.493501 1.091537 29 H 3.372550 3.844040 4.924968 4.278025 2.734450 30 H 3.840848 3.379805 4.294471 4.925544 4.654124 26 27 28 29 30 26 H 0.000000 27 H 1.761422 0.000000 28 H 1.767936 1.761330 0.000000 29 H 2.500824 3.161478 3.716983 0.000000 30 H 4.735541 5.093120 5.478579 2.425934 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2409353 0.2021593 0.1863387 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.7106629812 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 7.49D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000019 0.000288 -0.000572 Rot= 1.000000 -0.000217 0.000011 0.000015 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) = -655.457250715 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0043 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 -0.000179119 -0.002743512 0.000324355 2 6 0.000196512 0.005496761 -0.000361247 3 6 0.000125663 -0.005575190 -0.000163002 4 6 -0.000190514 0.002793699 0.000197384 5 6 0.000025954 -0.000015562 0.000025684 6 6 -0.000017128 0.000000219 -0.000058984 7 6 0.000003415 0.000022630 0.000013898 8 6 0.000006282 0.000015677 0.000009200 9 1 0.000005987 0.000000262 0.000005732 10 1 0.000000357 -0.000010529 -0.000002871 11 6 0.000045105 0.000012229 0.000111428 12 8 0.000001243 -0.000002672 -0.000066544 13 6 -0.000017568 -0.000029198 -0.000009878 14 1 -0.000016735 0.000013169 0.000003219 15 1 0.000006251 -0.000002422 -0.000000143 16 1 0.000007458 0.000010041 0.000002592 17 1 0.000003708 0.000004970 -0.000000785 18 1 0.000012701 -0.000000048 0.000004082 19 6 0.000031644 0.000003843 -0.000008101 20 6 -0.000043715 -0.000012965 0.000014456 21 6 -0.000006461 -0.000023487 -0.000013957 22 6 0.000015205 0.000032212 -0.000013472 23 1 -0.000006761 -0.000000489 -0.000001420 24 1 -0.000001079 0.000006482 -0.000000341 25 6 0.000011387 0.000007857 -0.000007978 26 1 -0.000001470 0.000000952 -0.000003214 27 1 0.000006017 0.000000434 0.000005671 28 1 -0.000006065 0.000000725 0.000000254 29 1 -0.000010576 -0.000000450 -0.000002107 30 1 -0.000007696 -0.000005639 -0.000003913 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575190 RMS 0.000925484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002599122 RMS 0.000330773 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 2 out of 31 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= -1.95D-06 DEPred=-1.83D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 9.6379D-01 4.1939D-02 Trust test= 1.06D+00 RLast= 1.40D-02 DXMaxT set to 5.73D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00005 0.00147 0.00678 0.01092 0.01586 Eigenvalues --- 0.01704 0.01813 0.01921 0.02071 0.02110 Eigenvalues --- 0.02131 0.02148 0.02166 0.02176 0.02187 Eigenvalues --- 0.02195 0.02203 0.02216 0.02231 0.02281 Eigenvalues --- 0.02403 0.03563 0.06835 0.07137 0.07173 Eigenvalues --- 0.07182 0.13841 0.15712 0.15985 0.15993 Eigenvalues --- 0.15996 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16018 0.16023 0.16054 0.16220 0.16598 Eigenvalues --- 0.21998 0.22015 0.22940 0.23101 0.24013 Eigenvalues --- 0.24646 0.24883 0.24969 0.24999 0.25221 Eigenvalues --- 0.26416 0.30846 0.31644 0.32223 0.34256 Eigenvalues --- 0.34336 0.34410 0.34520 0.34687 0.34874 Eigenvalues --- 0.35056 0.35217 0.35374 0.35406 0.35586 Eigenvalues --- 0.35594 0.35655 0.35674 0.37754 0.40594 Eigenvalues --- 0.42013 0.42245 0.44215 0.45326 0.45639 Eigenvalues --- 0.45801 0.46293 0.46652 0.47965 0.48042 Eigenvalues --- 0.51007 0.53015 0.959681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.17D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41351 0.41268 0.40677 0.40594 0.40545 D62 A38 A39 A49 A51 1 0.40461 0.00689 -0.00680 0.00595 -0.00550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.28242297D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10581 -0.07619 -0.02962 Iteration 1 RMS(Cart)= 0.00095168 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64937 0.00001 0.00001 0.00002 0.00003 2.64940 R2 2.62181 0.00000 -0.00009 0.00006 -0.00003 2.62178 R3 2.04436 -0.00000 0.00002 -0.00002 0.00001 2.04437 R4 2.80699 -0.00000 -0.00010 0.00005 -0.00005 2.80693 R5 2.64961 0.00000 -0.00001 0.00003 0.00003 2.64963 R6 2.65033 -0.00001 -0.00001 -0.00000 -0.00001 2.65032 R7 2.65679 0.00002 0.00000 0.00006 0.00006 2.65685 R8 2.62047 0.00003 -0.00007 0.00010 0.00003 2.62051 R9 2.04361 -0.00000 0.00003 -0.00002 0.00001 2.04361 R10 2.64031 -0.00001 0.00000 -0.00005 -0.00004 2.64027 R11 2.04577 0.00000 -0.00001 0.00002 0.00001 2.04577 R12 2.64286 0.00001 -0.00001 0.00001 0.00000 2.64286 R13 2.82389 0.00004 0.00015 0.00003 0.00018 2.82407 R14 2.61269 0.00001 -0.00004 0.00005 0.00000 2.61269 R15 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R16 2.04392 -0.00000 0.00003 -0.00003 0.00001 2.04393 R17 2.29979 -0.00007 -0.00004 -0.00004 -0.00008 2.29971 R18 2.86580 -0.00002 0.00001 -0.00005 -0.00004 2.86576 R19 2.06566 0.00001 0.00001 0.00001 0.00002 2.06568 R20 2.05563 0.00000 -0.00000 0.00001 0.00001 2.05564 R21 2.06575 -0.00001 -0.00002 -0.00001 -0.00003 2.06572 R22 2.63699 0.00002 0.00005 -0.00001 0.00004 2.63703 R23 2.05000 0.00000 -0.00001 0.00001 0.00000 2.05000 R24 2.63675 -0.00000 -0.00001 -0.00001 -0.00002 2.63673 R25 2.84667 -0.00001 0.00003 -0.00004 -0.00001 2.84666 R26 2.62194 0.00002 -0.00004 0.00006 0.00002 2.62196 R27 2.04992 0.00000 -0.00001 0.00001 0.00000 2.04992 R28 2.04428 -0.00000 0.00003 -0.00002 0.00001 2.04429 R29 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R30 2.06885 -0.00000 -0.00002 0.00001 -0.00001 2.06884 R31 2.06271 0.00000 0.00002 -0.00000 0.00002 2.06272 A1 2.12181 0.00000 -0.00010 0.00015 0.00005 2.12186 A2 2.09830 0.00001 -0.00014 0.00012 -0.00003 2.09828 A3 2.06271 -0.00001 0.00025 -0.00027 -0.00002 2.06268 A4 2.12535 0.00004 0.00008 0.00004 0.00011 2.12546 A5 2.03677 0.00000 0.00016 -0.00024 -0.00008 2.03668 A6 2.12000 0.00000 -0.00026 0.00020 -0.00005 2.11994 A7 2.12289 0.00003 0.00007 0.00005 0.00012 2.12301 A8 2.11849 0.00000 -0.00023 0.00021 -0.00003 2.11846 A9 2.04095 0.00000 0.00014 -0.00022 -0.00007 2.04088 A10 2.12131 0.00000 -0.00009 0.00014 0.00005 2.12136 A11 2.09708 0.00002 -0.00013 0.00014 0.00001 2.09709 A12 2.06435 -0.00002 0.00022 -0.00028 -0.00006 2.06429 A13 2.11097 0.00000 -0.00004 0.00002 -0.00001 2.11096 A14 2.07101 0.00000 0.00005 -0.00004 0.00001 2.07102 A15 2.10119 -0.00000 -0.00001 0.00002 0.00000 2.10120 A16 2.05932 0.00000 0.00011 -0.00011 0.00000 2.05932 A17 2.14737 0.00000 -0.00002 0.00005 0.00003 2.14740 A18 2.07648 -0.00000 -0.00009 0.00006 -0.00003 2.07645 A19 2.11106 0.00000 -0.00005 0.00005 -0.00000 2.11106 A20 2.06604 -0.00000 -0.00001 0.00001 0.00000 2.06604 A21 2.10603 -0.00000 0.00006 -0.00006 -0.00000 2.10603 A22 2.12258 -0.00000 -0.00008 0.00011 0.00003 2.12261 A23 2.09470 0.00001 -0.00017 0.00016 -0.00001 2.09469 A24 2.06568 -0.00001 0.00025 -0.00027 -0.00002 2.06566 A25 2.10669 0.00001 -0.00004 0.00007 0.00003 2.10671 A26 2.07618 -0.00003 -0.00001 -0.00011 -0.00012 2.07606 A27 2.10032 0.00002 0.00005 0.00005 0.00009 2.10041 A28 1.93691 -0.00003 -0.00010 -0.00013 -0.00023 1.93668 A29 1.89706 0.00001 0.00002 0.00004 0.00007 1.89713 A30 1.93630 0.00002 0.00010 0.00004 0.00014 1.93644 A31 1.90922 0.00001 -0.00001 0.00003 0.00002 1.90924 A32 1.87478 0.00001 0.00000 0.00002 0.00002 1.87480 A33 1.90933 -0.00001 -0.00002 -0.00000 -0.00002 1.90931 A34 2.11905 0.00000 -0.00003 0.00004 0.00001 2.11905 A35 2.07859 0.00001 0.00008 -0.00001 0.00007 2.07866 A36 2.08555 -0.00001 -0.00004 -0.00003 -0.00008 2.08547 A37 2.04771 -0.00001 0.00011 -0.00014 -0.00003 2.04768 A38 2.11762 -0.00001 -0.00009 0.00005 -0.00004 2.11758 A39 2.11774 0.00001 -0.00002 0.00009 0.00007 2.11780 A40 2.11885 0.00001 -0.00006 0.00007 0.00000 2.11885 A41 2.08565 -0.00000 -0.00000 -0.00000 -0.00000 2.08565 A42 2.07862 -0.00000 0.00006 -0.00007 -0.00000 2.07861 A43 2.12195 -0.00000 -0.00007 0.00012 0.00005 2.12200 A44 2.09749 0.00000 -0.00017 0.00015 -0.00002 2.09747 A45 2.06343 -0.00000 0.00025 -0.00027 -0.00002 2.06341 A46 1.94480 0.00000 -0.00004 0.00006 0.00002 1.94482 A47 1.93690 -0.00001 0.00013 -0.00018 -0.00005 1.93685 A48 1.94435 0.00001 -0.00004 0.00007 0.00003 1.94438 A49 1.87350 0.00000 0.00003 -0.00000 0.00002 1.87352 A50 1.88769 -0.00000 -0.00008 0.00007 -0.00001 1.88769 A51 1.87341 0.00000 -0.00000 -0.00001 -0.00002 1.87340 D1 -3.11447 -0.00053 0.00025 -0.00007 0.00019 -3.11429 D2 -0.02199 0.00044 -0.00022 -0.00021 -0.00043 -0.02241 D3 0.05667 -0.00058 0.00010 0.00022 0.00033 0.05700 D4 -3.13403 0.00038 -0.00037 0.00008 -0.00028 -3.13431 D5 0.00833 -0.00020 0.00018 -0.00010 0.00008 0.00841 D6 -3.13275 -0.00013 0.00013 0.00002 0.00015 -3.13260 D7 3.12095 -0.00014 0.00032 -0.00038 -0.00006 3.12089 D8 -0.02013 -0.00007 0.00026 -0.00025 0.00001 -0.02012 D9 0.20944 0.00260 -0.00000 0.00000 0.00000 0.20944 D10 -2.88649 0.00157 0.00044 -0.00095 -0.00051 -2.88700 D11 -2.88071 0.00159 0.00048 0.00016 0.00064 -2.88007 D12 0.30654 0.00055 0.00092 -0.00079 0.00013 0.30667 D13 0.02088 -0.00044 0.00016 0.00039 0.00055 0.02143 D14 -3.09307 -0.00038 0.00008 0.00018 0.00027 -3.09281 D15 3.11352 0.00053 -0.00030 0.00025 -0.00005 3.11347 D16 -0.00043 0.00058 -0.00038 0.00004 -0.00034 -0.00077 D17 -3.11672 -0.00054 0.00013 -0.00048 -0.00035 -3.11707 D18 0.05746 -0.00060 0.00005 -0.00044 -0.00039 0.05706 D19 -0.01886 0.00045 -0.00030 0.00044 0.00014 -0.01872 D20 -3.12787 0.00039 -0.00038 0.00048 0.00010 -3.12777 D21 3.11799 0.00053 -0.00023 0.00050 0.00026 3.11826 D22 -0.00039 0.00059 -0.00037 0.00067 0.00029 -0.00010 D23 0.02001 -0.00046 0.00019 -0.00042 -0.00023 0.01978 D24 -3.09837 -0.00039 0.00005 -0.00025 -0.00020 -3.09857 D25 0.00746 -0.00019 0.00025 -0.00022 0.00003 0.00749 D26 -3.13052 -0.00013 0.00014 -0.00006 0.00007 -3.13044 D27 3.11706 -0.00013 0.00032 -0.00025 0.00007 3.11712 D28 -0.02092 -0.00007 0.00021 -0.00009 0.00011 -0.02081 D29 0.00360 -0.00008 -0.00007 -0.00004 -0.00010 0.00350 D30 -3.14155 0.00001 -0.00020 0.00013 -0.00007 3.14157 D31 3.14152 -0.00015 0.00005 -0.00020 -0.00015 3.14136 D32 -0.00363 -0.00006 -0.00009 -0.00003 -0.00012 -0.00375 D33 -0.00247 0.00008 -0.00004 0.00006 0.00001 -0.00246 D34 3.12854 0.00014 -0.00011 -0.00002 -0.00013 3.12841 D35 -3.14066 -0.00001 0.00009 -0.00010 -0.00002 -3.14068 D36 -0.00965 0.00005 0.00002 -0.00018 -0.00016 -0.00981 D37 3.13856 -0.00004 0.00085 0.00061 0.00146 3.14002 D38 -0.00334 -0.00004 0.00094 0.00066 0.00160 -0.00174 D39 -0.00662 0.00006 0.00072 0.00078 0.00149 -0.00512 D40 3.13466 0.00006 0.00081 0.00083 0.00163 3.13630 D41 -0.00974 0.00020 -0.00002 0.00018 0.00016 -0.00958 D42 3.10902 0.00014 0.00011 0.00001 0.00013 3.10915 D43 -3.14051 0.00014 0.00005 0.00026 0.00030 -3.14020 D44 -0.02175 0.00007 0.00018 0.00009 0.00028 -0.02148 D45 1.04079 0.00000 -0.00009 0.00017 0.00008 1.04087 D46 3.14108 -0.00000 -0.00015 0.00016 0.00001 3.14109 D47 -1.04206 0.00001 -0.00010 0.00021 0.00011 -1.04195 D48 -2.10111 0.00000 -0.00000 0.00022 0.00022 -2.10089 D49 -0.00082 -0.00000 -0.00006 0.00021 0.00015 -0.00068 D50 2.09922 0.00001 -0.00001 0.00026 0.00025 2.09947 D51 0.00723 -0.00007 -0.00008 0.00024 0.00016 0.00739 D52 -3.11793 0.00000 -0.00016 0.00011 -0.00005 -3.11798 D53 -3.13488 -0.00014 -0.00002 0.00011 0.00009 -3.13479 D54 0.02314 -0.00007 -0.00010 -0.00002 -0.00012 0.02302 D55 -0.00834 0.00008 0.00002 -0.00005 -0.00004 -0.00837 D56 3.12081 0.00013 0.00003 -0.00033 -0.00029 3.12052 D57 3.11682 0.00000 0.00010 0.00007 0.00017 3.11699 D58 -0.03721 0.00006 0.00011 -0.00020 -0.00009 -0.03730 D59 -0.52991 -0.00004 -0.00006 0.00044 0.00039 -0.52952 D60 1.55693 -0.00004 0.00004 0.00036 0.00040 1.55732 D61 -2.63983 -0.00004 0.00010 0.00026 0.00036 -2.63947 D62 2.62878 0.00004 -0.00014 0.00031 0.00017 2.62895 D63 -1.56758 0.00004 -0.00005 0.00023 0.00018 -1.56739 D64 0.51885 0.00004 0.00001 0.00014 0.00015 0.51900 D65 -0.00607 0.00019 -0.00007 -0.00027 -0.00033 -0.00640 D66 3.10841 0.00013 0.00001 -0.00006 -0.00005 3.10835 D67 -3.13527 0.00013 -0.00008 0.00001 -0.00007 -3.13534 D68 -0.02079 0.00008 -0.00001 0.00021 0.00020 -0.02059 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004701 0.001800 NO RMS Displacement 0.000951 0.001200 YES Predicted change in Energy=-1.061987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021069 -0.186300 0.009592 2 6 0 -0.004825 -0.024600 1.402145 3 6 0 1.265019 -0.003208 2.172434 4 6 0 2.509945 0.105577 1.535803 5 6 0 3.695699 0.096501 2.254744 6 6 0 3.691443 -0.031001 3.646078 7 6 0 2.456115 -0.153350 4.290213 8 6 0 1.275269 -0.145260 3.571148 9 1 0 0.345561 -0.273349 4.108824 10 1 0 2.446156 -0.264984 5.366885 11 6 0 4.940349 -0.046387 4.466646 12 8 0 4.887120 -0.158047 5.677297 13 6 0 6.279923 0.079328 3.767010 14 1 0 6.343696 1.017733 3.210032 15 1 0 7.068525 0.049384 4.515686 16 1 0 6.426008 -0.735498 3.053106 17 1 0 4.629968 0.193914 1.716580 18 1 0 2.562380 0.229684 0.462795 19 6 0 -1.207552 -0.173667 -0.709389 20 6 0 -2.438441 0.010751 -0.078360 21 6 0 -2.428199 0.191268 1.305174 22 6 0 -1.243461 0.177993 2.027200 23 1 0 -1.292117 0.354338 3.093413 24 1 0 -3.363413 0.357354 1.829119 25 6 0 -3.727980 -0.005875 -0.856829 26 1 0 -3.582740 0.354652 -1.876871 27 1 0 -4.132135 -1.021111 -0.923930 28 1 0 -4.488453 0.616200 -0.381246 29 1 0 -1.174126 -0.310924 -1.784964 30 1 0 0.901641 -0.352800 -0.530084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402003 0.000000 3 C 2.522980 1.485364 0.000000 4 C 2.969940 2.521682 1.402488 0.000000 5 C 4.351442 3.799403 2.434116 1.386712 0.000000 6 C 5.199124 4.324081 2.839002 2.422365 1.397170 7 C 4.945830 3.796543 2.434387 2.767077 2.396273 8 C 3.790364 2.521463 1.405946 2.393736 2.765835 9 H 4.116516 2.740577 2.160553 3.383576 3.846794 10 H 5.898642 4.667360 3.415864 3.849490 3.373047 11 C 6.670875 5.817765 4.332819 3.810485 2.542062 12 O 7.497600 6.498143 5.042584 4.782513 3.632925 13 C 7.341066 6.715761 5.262960 4.380834 2.994238 14 H 7.225147 6.682711 5.283170 4.281672 2.961948 15 H 8.403736 7.728641 6.258936 5.446422 4.060793 16 H 7.150482 6.677324 5.286552 4.283125 2.963814 17 H 4.968955 4.650583 3.401403 2.129550 1.082576 18 H 2.655681 2.745465 2.158761 1.081433 2.124437 19 C 1.387385 2.434615 3.800996 4.351856 5.735935 20 C 2.426985 2.848795 4.333808 5.205866 6.563414 21 C 2.759595 2.434901 3.798660 4.944269 6.197805 22 C 2.386984 1.402126 2.519206 3.786129 4.945069 23 H 3.379024 2.158959 2.741347 4.116273 5.064400 24 H 3.844152 3.407097 4.655132 5.886065 7.076741 25 C 3.811093 4.354905 5.840076 6.681977 8.050055 26 H 4.066555 4.867983 6.326587 6.987789 8.373324 27 H 4.297586 4.841317 6.304988 7.171956 8.522207 28 H 4.555686 4.867651 6.325139 7.274158 8.613876 29 H 2.136704 3.406891 4.658875 4.977283 6.340381 30 H 1.081834 2.159375 2.749156 2.657939 3.970378 6 7 8 9 10 6 C 0.000000 7 C 1.398540 0.000000 8 C 2.420034 1.382576 0.000000 9 H 3.386413 2.121730 1.081601 0.000000 10 H 2.136976 1.082490 2.147086 2.448526 0.000000 11 C 1.494434 2.492787 3.774189 4.614284 2.660679 12 O 2.360431 2.798895 4.181088 4.806158 2.462945 13 C 2.593651 3.866444 5.013518 5.954651 4.168444 14 H 2.885208 4.201371 5.212668 6.200995 4.635537 15 H 3.488175 4.622366 5.872976 6.742991 4.710591 16 H 2.885442 4.198736 5.210264 6.188696 4.627546 17 H 2.157401 3.386712 3.848177 4.929231 4.278358 18 H 3.387630 3.848004 3.385129 4.296610 4.930345 19 C 6.556722 6.198297 4.948556 5.063327 7.090770 20 C 7.172773 6.562624 5.209117 5.036258 7.320247 21 C 6.555856 5.734609 4.354718 3.971155 6.361210 22 C 5.197857 4.349468 2.971914 2.657416 4.996298 23 H 5.028896 3.967281 2.658816 2.026584 4.418927 24 H 7.295420 6.339141 4.980428 4.399015 6.830387 25 C 8.678977 8.047162 6.682733 6.428297 8.770502 26 H 9.141413 8.646314 7.316493 7.187106 9.444762 27 H 9.114476 8.446617 7.086104 6.777724 9.133455 28 H 9.140509 8.404865 7.030059 6.657306 9.050209 29 H 7.297146 7.078930 5.891937 6.086674 8.016077 30 H 5.032582 5.068671 4.123442 4.672794 6.096513 11 12 13 14 15 11 C 0.000000 12 O 1.216954 0.000000 13 C 1.516494 2.376014 0.000000 14 H 2.163519 3.097010 1.093112 0.000000 15 H 2.130894 2.480099 1.087798 1.779834 0.000000 16 H 2.163366 3.096450 1.093134 1.762163 1.779890 17 H 2.777939 3.984631 2.634339 2.417838 3.715164 18 H 4.664952 5.722394 4.976000 4.739904 6.063315 19 C 8.037675 8.828082 8.727224 8.590847 9.790026 20 C 8.666423 9.317722 9.528980 9.431515 10.558843 21 C 8.021651 8.529442 9.050114 9.014304 10.025731 22 C 6.651372 7.142839 7.722563 7.724585 8.677454 23 H 6.394527 6.717289 7.606915 7.665464 8.486235 24 H 8.721927 9.118411 9.840054 9.827054 10.776726 25 C 10.172559 10.813784 11.024758 10.909895 12.059498 26 H 10.632219 11.360759 11.366676 11.173647 12.426078 27 H 10.598036 11.210176 11.472875 11.445068 12.497607 28 H 10.622776 11.189583 11.552237 11.419017 12.564432 29 H 8.748681 9.614958 9.302664 9.123210 10.381200 30 H 6.432135 7.379265 6.897657 6.744093 7.978221 16 17 18 19 20 16 H 0.000000 17 H 2.424018 0.000000 18 H 4.750675 2.418301 0.000000 19 C 8.528966 6.332226 3.968512 0.000000 20 C 9.430876 7.295052 5.034778 1.395456 0.000000 21 C 9.072548 7.070148 5.061319 2.383615 1.395298 22 C 7.791514 5.881659 4.115150 2.759325 2.426794 23 H 7.794794 6.082146 4.668280 3.840214 3.390023 24 H 9.925988 7.995844 6.082611 3.372498 2.148065 25 C 10.905201 8.747437 6.431603 2.530307 1.506387 26 H 11.210180 8.965897 6.576636 2.698824 2.159242 27 H 11.285955 9.231633 6.950110 3.052438 2.155998 28 H 11.521601 9.366152 7.111683 3.390557 2.158901 29 H 9.019380 6.797293 4.393876 1.084812 2.148131 30 H 6.595782 4.387120 2.020680 2.124366 3.390040 21 22 23 24 25 21 C 0.000000 22 C 1.387481 0.000000 23 H 2.124870 1.081793 0.000000 24 H 1.084771 2.136727 2.426668 0.000000 25 C 2.530327 3.811072 4.654846 2.734805 0.000000 26 H 3.388963 4.554690 5.472721 3.712475 1.091586 27 H 3.056496 4.300170 5.108484 3.173386 1.094782 28 H 2.696150 4.064801 4.728466 2.493677 1.091547 29 H 3.372513 3.844014 4.924942 4.277986 2.734348 30 H 3.840835 3.379778 4.294455 4.925529 4.654085 26 27 28 29 30 26 H 0.000000 27 H 1.761435 0.000000 28 H 1.767941 1.761321 0.000000 29 H 2.500572 3.161576 3.716819 0.000000 30 H 4.735398 5.093197 5.478523 2.425961 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2409673 0.2021526 0.1863353 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.7047639895 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 7.50D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000038 -0.000196 -0.000041 Rot= 1.000000 -0.000035 0.000000 0.000009 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) = -655.457250845 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0043 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 -0.000151208 -0.002773012 0.000334069 2 6 0.000166361 0.005550192 -0.000384637 3 6 0.000145475 -0.005540268 -0.000118037 4 6 -0.000185307 0.002776622 0.000175481 5 6 0.000017554 -0.000005551 0.000019016 6 6 0.000006228 0.000002268 -0.000018808 7 6 0.000001448 0.000004478 0.000004090 8 6 0.000002507 0.000002128 -0.000001744 9 1 0.000007487 -0.000003164 0.000003829 10 1 -0.000000774 -0.000001926 -0.000000049 11 6 0.000009469 0.000004397 0.000036835 12 8 -0.000001278 -0.000001080 -0.000023850 13 6 -0.000006021 -0.000012269 -0.000004511 14 1 -0.000007222 0.000005814 0.000001676 15 1 0.000002104 -0.000001428 -0.000000478 16 1 0.000003900 0.000004913 0.000000347 17 1 -0.000000341 0.000001762 -0.000002213 18 1 0.000006814 -0.000000245 0.000002234 19 6 0.000003251 -0.000002194 -0.000003739 20 6 -0.000019339 0.000001937 0.000000136 21 6 -0.000003676 -0.000003044 -0.000010779 22 6 0.000011500 -0.000011543 -0.000002259 23 1 -0.000007776 0.000001334 -0.000005195 24 1 -0.000000481 0.000001602 0.000001661 25 6 0.000003791 0.000005944 -0.000001268 26 1 0.000000324 -0.000001386 0.000000770 27 1 0.000001142 -0.000002575 0.000001393 28 1 -0.000000644 -0.000001637 0.000000040 29 1 -0.000001584 0.000002625 -0.000000983 30 1 -0.000003705 -0.000004696 -0.000003028 ------------------------------------------------------------------- Cartesian Forces: Max 0.005550192 RMS 0.000926843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002598959 RMS 0.000330551 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-07 DEPred=-1.06D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.65D-03 DXMaxT set to 5.73D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00005 0.00148 0.00515 0.01107 0.01597 Eigenvalues --- 0.01708 0.01898 0.01989 0.02070 0.02111 Eigenvalues --- 0.02145 0.02148 0.02174 0.02178 0.02188 Eigenvalues --- 0.02191 0.02201 0.02220 0.02247 0.02370 Eigenvalues --- 0.02549 0.03556 0.06806 0.07106 0.07173 Eigenvalues --- 0.07182 0.13834 0.15052 0.15984 0.15994 Eigenvalues --- 0.15995 0.15998 0.16000 0.16001 0.16003 Eigenvalues --- 0.16013 0.16021 0.16055 0.16216 0.16503 Eigenvalues --- 0.21994 0.22005 0.22941 0.23146 0.23940 Eigenvalues --- 0.24062 0.24852 0.24968 0.24995 0.25070 Eigenvalues --- 0.26029 0.30822 0.31684 0.32492 0.34252 Eigenvalues --- 0.34334 0.34411 0.34526 0.34695 0.34973 Eigenvalues --- 0.35054 0.35219 0.35374 0.35405 0.35587 Eigenvalues --- 0.35595 0.35657 0.35676 0.37742 0.41046 Eigenvalues --- 0.42000 0.42235 0.44363 0.45286 0.45635 Eigenvalues --- 0.45790 0.46159 0.46584 0.47693 0.47979 Eigenvalues --- 0.50833 0.54491 0.950981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.17D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41356 0.41265 0.40681 0.40590 0.40549 D62 A38 A39 A49 A51 1 0.40458 0.00687 -0.00677 0.00596 -0.00551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.39353009D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44251 -0.38226 -0.06923 0.00898 Iteration 1 RMS(Cart)= 0.00054917 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64940 -0.00001 0.00002 -0.00001 0.00001 2.64942 R2 2.62178 0.00001 -0.00003 0.00004 0.00000 2.62178 R3 2.04437 -0.00000 0.00000 -0.00000 0.00000 2.04437 R4 2.80693 0.00000 -0.00001 -0.00002 -0.00004 2.80689 R5 2.64963 -0.00001 0.00003 -0.00002 0.00001 2.64964 R6 2.65032 -0.00001 0.00000 -0.00002 -0.00002 2.65030 R7 2.65685 0.00000 0.00004 -0.00001 0.00003 2.65688 R8 2.62051 0.00002 0.00000 0.00004 0.00005 2.62055 R9 2.04361 -0.00000 0.00000 -0.00001 -0.00000 2.04361 R10 2.64027 -0.00000 -0.00002 -0.00001 -0.00003 2.64024 R11 2.04577 0.00000 0.00000 0.00000 0.00000 2.04577 R12 2.64286 0.00001 -0.00000 0.00000 0.00000 2.64286 R13 2.82407 0.00001 0.00011 -0.00004 0.00007 2.82414 R14 2.61269 0.00001 -0.00001 0.00001 0.00001 2.61270 R15 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R16 2.04393 -0.00000 0.00000 -0.00001 -0.00000 2.04393 R17 2.29971 -0.00002 -0.00005 0.00000 -0.00005 2.29966 R18 2.86576 -0.00001 -0.00001 -0.00001 -0.00002 2.86574 R19 2.06568 0.00000 0.00001 0.00001 0.00002 2.06570 R20 2.05564 0.00000 0.00001 -0.00000 0.00001 2.05565 R21 2.06572 -0.00000 -0.00001 -0.00000 -0.00002 2.06570 R22 2.63703 0.00001 0.00003 -0.00001 0.00002 2.63705 R23 2.05000 0.00000 0.00000 -0.00000 0.00000 2.05000 R24 2.63673 0.00000 -0.00001 -0.00000 -0.00001 2.63672 R25 2.84666 -0.00000 -0.00001 -0.00001 -0.00002 2.84664 R26 2.62196 0.00001 -0.00000 0.00002 0.00002 2.62198 R27 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R28 2.04429 -0.00000 0.00000 -0.00001 -0.00000 2.04429 R29 2.06280 -0.00000 0.00000 -0.00001 -0.00000 2.06279 R30 2.06884 0.00000 -0.00000 0.00001 0.00000 2.06884 R31 2.06272 -0.00000 0.00001 -0.00001 0.00001 2.06273 A1 2.12186 -0.00001 0.00003 0.00002 0.00004 2.12190 A2 2.09828 0.00001 -0.00001 0.00002 0.00001 2.09829 A3 2.06268 -0.00000 -0.00002 -0.00004 -0.00006 2.06262 A4 2.12546 -0.00000 0.00008 -0.00005 0.00003 2.12549 A5 2.03668 0.00002 -0.00004 -0.00003 -0.00007 2.03661 A6 2.11994 0.00002 -0.00005 0.00009 0.00004 2.11999 A7 2.12301 -0.00000 0.00008 -0.00006 0.00002 2.12304 A8 2.11846 0.00002 -0.00003 0.00007 0.00004 2.11850 A9 2.04088 0.00002 -0.00004 -0.00002 -0.00006 2.04082 A10 2.12136 -0.00001 0.00003 0.00001 0.00004 2.12141 A11 2.09709 0.00002 0.00001 0.00002 0.00004 2.09713 A12 2.06429 -0.00001 -0.00005 -0.00003 -0.00008 2.06421 A13 2.11096 -0.00000 -0.00001 0.00001 -0.00000 2.11096 A14 2.07102 -0.00000 0.00001 -0.00003 -0.00002 2.07100 A15 2.10120 0.00000 0.00000 0.00002 0.00003 2.10122 A16 2.05932 0.00000 0.00001 -0.00003 -0.00002 2.05930 A17 2.14740 0.00000 0.00002 0.00002 0.00004 2.14745 A18 2.07645 -0.00000 -0.00003 0.00001 -0.00002 2.07643 A19 2.11106 0.00000 -0.00000 0.00002 0.00001 2.11108 A20 2.06604 0.00000 -0.00000 0.00001 0.00001 2.06605 A21 2.10603 -0.00000 0.00000 -0.00003 -0.00002 2.10601 A22 2.12261 -0.00001 0.00002 0.00001 0.00003 2.12264 A23 2.09469 0.00001 -0.00000 0.00003 0.00003 2.09471 A24 2.06566 -0.00000 -0.00002 -0.00004 -0.00005 2.06561 A25 2.10671 0.00000 -0.00002 0.00002 0.00001 2.10672 A26 2.07606 -0.00001 -0.00004 -0.00003 -0.00008 2.07598 A27 2.10041 0.00001 0.00006 0.00001 0.00007 2.10048 A28 1.93668 -0.00001 -0.00011 -0.00007 -0.00017 1.93651 A29 1.89713 0.00000 0.00004 0.00001 0.00004 1.89717 A30 1.93644 0.00001 0.00007 0.00005 0.00012 1.93656 A31 1.90924 0.00000 0.00001 -0.00001 0.00000 1.90925 A32 1.87480 0.00000 0.00001 0.00000 0.00001 1.87481 A33 1.90931 -0.00000 -0.00003 0.00002 -0.00001 1.90930 A34 2.11905 0.00000 -0.00000 0.00002 0.00001 2.11907 A35 2.07866 0.00000 0.00004 -0.00003 0.00001 2.07867 A36 2.08547 -0.00000 -0.00004 0.00001 -0.00003 2.08544 A37 2.04768 0.00000 -0.00000 -0.00004 -0.00004 2.04764 A38 2.11758 -0.00000 -0.00003 0.00003 0.00000 2.11758 A39 2.11780 0.00000 0.00003 0.00001 0.00004 2.11785 A40 2.11885 0.00000 -0.00001 0.00003 0.00002 2.11887 A41 2.08565 0.00000 0.00000 0.00001 0.00001 2.08566 A42 2.07861 -0.00000 0.00000 -0.00003 -0.00003 2.07859 A43 2.12200 -0.00001 0.00002 0.00001 0.00004 2.12204 A44 2.09747 0.00001 -0.00001 0.00004 0.00003 2.09749 A45 2.06341 -0.00000 -0.00002 -0.00005 -0.00006 2.06334 A46 1.94482 0.00000 0.00000 0.00001 0.00001 1.94483 A47 1.93685 -0.00000 -0.00001 -0.00003 -0.00004 1.93681 A48 1.94438 0.00000 0.00001 0.00001 0.00002 1.94440 A49 1.87352 0.00000 0.00002 -0.00000 0.00001 1.87354 A50 1.88769 0.00000 -0.00000 0.00002 0.00001 1.88770 A51 1.87340 0.00000 -0.00001 -0.00001 -0.00001 1.87338 D1 -3.11429 -0.00053 0.00011 -0.00016 -0.00005 -3.11434 D2 -0.02241 0.00045 -0.00010 0.00019 0.00008 -0.02233 D3 0.05700 -0.00059 0.00018 -0.00019 -0.00001 0.05699 D4 -3.13431 0.00039 -0.00003 0.00016 0.00012 -3.13419 D5 0.00841 -0.00020 0.00001 -0.00006 -0.00005 0.00836 D6 -3.13260 -0.00013 0.00005 -0.00010 -0.00004 -3.13264 D7 3.12089 -0.00014 -0.00006 -0.00003 -0.00009 3.12080 D8 -0.02012 -0.00007 -0.00001 -0.00007 -0.00008 -0.02020 D9 0.20944 0.00260 0.00000 0.00000 -0.00000 0.20944 D10 -2.88700 0.00158 -0.00013 0.00015 0.00002 -2.88698 D11 -2.88007 0.00157 0.00022 -0.00036 -0.00014 -2.88021 D12 0.30667 0.00055 0.00009 -0.00021 -0.00012 0.30656 D13 0.02143 -0.00045 0.00013 -0.00019 -0.00006 0.02137 D14 -3.09281 -0.00039 0.00009 -0.00013 -0.00005 -3.09286 D15 3.11347 0.00053 -0.00007 0.00015 0.00007 3.11354 D16 -0.00077 0.00059 -0.00012 0.00021 0.00009 -0.00068 D17 -3.11707 -0.00053 -0.00014 0.00005 -0.00009 -3.11717 D18 0.05706 -0.00059 -0.00011 0.00003 -0.00008 0.05698 D19 -0.01872 0.00045 -0.00002 -0.00009 -0.00011 -0.01883 D20 -3.12777 0.00039 0.00001 -0.00011 -0.00010 -3.12787 D21 3.11826 0.00052 0.00006 -0.00003 0.00002 3.11828 D22 -0.00010 0.00059 0.00011 -0.00005 0.00006 -0.00004 D23 0.01978 -0.00045 -0.00007 0.00011 0.00004 0.01982 D24 -3.09857 -0.00039 -0.00001 0.00009 0.00008 -3.09849 D25 0.00749 -0.00019 0.00007 0.00002 0.00009 0.00758 D26 -3.13044 -0.00013 0.00008 0.00001 0.00009 -3.13035 D27 3.11712 -0.00013 0.00005 0.00004 0.00009 3.11721 D28 -0.02081 -0.00007 0.00005 0.00003 0.00009 -0.02072 D29 0.00350 -0.00008 -0.00004 0.00004 -0.00000 0.00350 D30 3.14157 0.00001 -0.00008 0.00003 -0.00005 3.14152 D31 3.14136 -0.00014 -0.00004 0.00004 -0.00000 3.14136 D32 -0.00375 -0.00005 -0.00009 0.00004 -0.00005 -0.00380 D33 -0.00246 0.00008 -0.00005 -0.00001 -0.00006 -0.00252 D34 3.12841 0.00014 -0.00014 0.00004 -0.00010 3.12831 D35 -3.14068 -0.00001 -0.00001 -0.00001 -0.00002 -3.14070 D36 -0.00981 0.00006 -0.00010 0.00004 -0.00006 -0.00986 D37 3.14002 -0.00004 0.00092 0.00005 0.00096 3.14099 D38 -0.00174 -0.00004 0.00098 0.00011 0.00109 -0.00065 D39 -0.00512 0.00005 0.00087 0.00004 0.00092 -0.00421 D40 3.13630 0.00005 0.00094 0.00010 0.00105 3.13734 D41 -0.00958 0.00020 0.00010 -0.00006 0.00004 -0.00954 D42 3.10915 0.00013 0.00005 -0.00004 0.00001 3.10916 D43 -3.14020 0.00013 0.00020 -0.00012 0.00008 -3.14012 D44 -0.02148 0.00007 0.00014 -0.00010 0.00005 -0.02143 D45 1.04087 0.00000 -0.00009 0.00038 0.00028 1.04115 D46 3.14109 -0.00000 -0.00012 0.00033 0.00021 3.14130 D47 -1.04195 0.00000 -0.00008 0.00039 0.00031 -1.04165 D48 -2.10089 0.00000 -0.00003 0.00044 0.00041 -2.10048 D49 -0.00068 -0.00000 -0.00005 0.00039 0.00034 -0.00034 D50 2.09947 0.00000 -0.00001 0.00045 0.00043 2.09990 D51 0.00739 -0.00008 0.00005 -0.00006 -0.00001 0.00738 D52 -3.11798 0.00000 0.00001 0.00001 0.00003 -3.11795 D53 -3.13479 -0.00014 0.00001 -0.00003 -0.00001 -3.13481 D54 0.02302 -0.00006 -0.00003 0.00005 0.00002 0.02305 D55 -0.00837 0.00008 -0.00003 0.00005 0.00003 -0.00835 D56 3.12052 0.00014 -0.00015 0.00012 -0.00003 3.12049 D57 3.11699 -0.00000 0.00002 -0.00002 -0.00001 3.11699 D58 -0.03730 0.00006 -0.00011 0.00004 -0.00007 -0.03737 D59 -0.52952 -0.00004 0.00019 0.00032 0.00051 -0.52901 D60 1.55732 -0.00004 0.00020 0.00030 0.00050 1.55782 D61 -2.63947 -0.00004 0.00019 0.00029 0.00047 -2.63900 D62 2.62895 0.00004 0.00015 0.00040 0.00054 2.62949 D63 -1.56739 0.00004 0.00016 0.00038 0.00054 -1.56686 D64 0.51900 0.00004 0.00014 0.00037 0.00051 0.51951 D65 -0.00640 0.00020 -0.00007 0.00008 0.00000 -0.00639 D66 3.10835 0.00013 -0.00002 0.00002 -0.00001 3.10835 D67 -3.13534 0.00013 0.00005 0.00001 0.00006 -3.13528 D68 -0.02059 0.00007 0.00010 -0.00005 0.00005 -0.02054 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002922 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-2.190928D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021136 -0.186473 0.009602 2 6 0 -0.004807 -0.024605 1.402141 3 6 0 1.265028 -0.003371 2.172412 4 6 0 2.509980 0.105083 1.535797 5 6 0 3.695765 0.095970 2.254735 6 6 0 3.691516 -0.031352 3.646067 7 6 0 2.456167 -0.153480 4.290210 8 6 0 1.275311 -0.145273 3.571156 9 1 0 0.345622 -0.273187 4.108905 10 1 0 2.446182 -0.265071 5.366886 11 6 0 4.940431 -0.046836 4.466684 12 8 0 4.887216 -0.159337 5.677234 13 6 0 6.279909 0.080022 3.767095 14 1 0 6.343176 1.019076 3.211135 15 1 0 7.068602 0.049630 4.515661 16 1 0 6.426307 -0.733951 3.052298 17 1 0 4.630024 0.193212 1.716520 18 1 0 2.562502 0.228970 0.462770 19 6 0 -1.207619 -0.173755 -0.709383 20 6 0 -2.438503 0.010865 -0.078383 21 6 0 -2.428200 0.191481 1.305131 22 6 0 -1.243445 0.178147 2.027152 23 1 0 -1.292142 0.354590 3.093345 24 1 0 -3.363374 0.357755 1.829093 25 6 0 -3.728026 -0.005707 -0.856858 26 1 0 -3.582644 0.354212 -1.877092 27 1 0 -4.132520 -1.020846 -0.923398 28 1 0 -4.488304 0.616875 -0.381622 29 1 0 -1.174224 -0.311109 -1.784947 30 1 0 0.901515 -0.353219 -0.530099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402010 0.000000 3 C 2.522992 1.485345 0.000000 4 C 2.969987 2.521673 1.402478 0.000000 5 C 4.351522 3.799433 2.434159 1.386737 0.000000 6 C 5.199204 4.324125 2.839065 2.422371 1.397153 7 C 4.945879 3.796569 2.434422 2.767045 2.396244 8 C 3.790401 2.521485 1.405962 2.393694 2.765820 9 H 4.116590 2.740650 2.160581 3.383550 3.846775 10 H 5.898671 4.667373 3.415886 3.849458 3.373024 11 C 6.670998 5.817843 4.332916 3.810547 2.542107 12 O 7.497646 6.498189 5.042653 4.782538 3.632938 13 C 7.341181 6.715773 5.262984 4.380832 2.994209 14 H 7.225484 6.682710 5.283174 4.282001 2.962366 15 H 8.403850 7.728689 6.259002 5.446440 4.060784 16 H 7.150332 6.677231 5.286468 4.282683 2.963230 17 H 4.969006 4.650585 3.401424 2.129558 1.082577 18 H 2.655774 2.745504 2.158772 1.081432 2.124409 19 C 1.387387 2.434653 3.801020 4.351910 5.736019 20 C 2.427004 2.848874 4.333869 5.205952 6.563530 21 C 2.759566 2.434941 3.798694 4.944319 6.197888 22 C 2.386943 1.402131 2.519223 3.786155 4.945133 23 H 3.379005 2.158978 2.741418 4.116350 5.064520 24 H 3.844124 3.407119 4.655146 5.886098 7.076804 25 C 3.811098 4.354973 5.840126 6.682050 8.050156 26 H 4.066484 4.868037 6.326631 6.987842 8.373405 27 H 4.297691 4.841347 6.304984 7.172040 8.522315 28 H 4.555658 4.867757 6.325237 7.274229 8.613983 29 H 2.136716 3.406927 4.658899 4.977340 6.340468 30 H 1.081834 2.159388 2.749200 2.658030 3.970504 6 7 8 9 10 6 C 0.000000 7 C 1.398543 0.000000 8 C 2.420049 1.382579 0.000000 9 H 3.386401 2.121698 1.081599 0.000000 10 H 2.136983 1.082490 2.147076 2.448455 0.000000 11 C 1.494470 2.492806 3.774224 4.614272 2.660689 12 O 2.360448 2.798905 4.181103 4.806110 2.462954 13 C 2.593613 3.866416 5.013497 5.954608 4.168439 14 H 2.885111 4.200967 5.212349 6.200531 4.634960 15 H 3.488189 4.622406 5.873015 6.743006 4.710668 16 H 2.885358 4.198974 5.210424 6.188978 4.628019 17 H 2.157402 3.386699 3.848162 4.929213 4.278360 18 H 3.387599 3.847970 3.385112 4.296629 4.930311 19 C 6.556809 6.198359 4.948613 5.063431 7.090814 20 C 7.172896 6.562728 5.209216 5.036409 7.320330 21 C 6.555956 5.734695 4.354798 3.971291 6.361280 22 C 5.197944 4.349544 2.971983 2.657542 4.996360 23 H 5.029046 3.967422 2.658944 2.026755 4.419054 24 H 7.295497 6.339205 4.980484 4.399123 6.830434 25 C 8.679090 8.047259 6.682826 6.428449 8.770581 26 H 9.141518 8.646421 7.316599 7.187284 9.444864 27 H 9.114530 8.446587 7.086063 6.777671 9.133356 28 H 9.140675 8.405066 7.030262 6.657619 9.050429 29 H 7.297233 7.078991 5.891992 6.086777 8.016119 30 H 5.032700 5.068748 4.123501 4.672876 6.096572 11 12 13 14 15 11 C 0.000000 12 O 1.216930 0.000000 13 C 1.516482 2.376029 0.000000 14 H 2.163392 3.096791 1.093122 0.000000 15 H 2.130919 2.480194 1.087801 1.779847 0.000000 16 H 2.163433 3.096655 1.093124 1.762170 1.779881 17 H 2.778017 3.984682 2.634348 2.418846 3.715168 18 H 4.664970 5.722387 4.975929 4.740388 6.063253 19 C 8.037804 8.828142 8.727332 8.591147 9.790139 20 C 8.666581 9.317846 9.529071 9.431612 10.558967 21 C 8.021779 8.529576 9.050130 9.014144 10.025810 22 C 6.651486 7.142969 7.722557 7.724364 8.677518 23 H 6.394699 6.717520 7.606923 7.665083 8.486344 24 H 8.722027 9.118542 9.840015 9.826724 10.776768 25 C 10.172706 10.813896 11.024838 10.909989 12.059610 26 H 10.632363 11.360902 11.366704 11.173808 12.426146 27 H 10.598119 11.210093 11.473069 11.445342 12.497777 28 H 10.622977 11.189845 11.552250 11.418872 12.564523 29 H 8.748813 9.615000 9.302809 9.123679 10.381328 30 H 6.432306 7.379321 6.897876 6.744753 7.978405 16 17 18 19 20 16 H 0.000000 17 H 2.422925 0.000000 18 H 4.749933 2.418226 0.000000 19 C 8.528826 6.332278 3.968619 0.000000 20 C 9.430841 7.295136 5.034924 1.395465 0.000000 21 C 9.072558 7.070203 5.061431 2.383586 1.395292 22 C 7.791530 5.881698 4.115229 2.759301 2.426813 23 H 7.794938 6.082248 4.668403 3.840186 3.390007 24 H 9.926022 7.995885 6.082716 3.372484 2.148065 25 C 10.905151 8.747505 6.431736 2.530305 1.506376 26 H 11.209909 8.965929 6.576735 2.698710 2.159236 27 H 11.286155 9.231755 6.950311 3.052608 2.155962 28 H 11.521513 9.366195 7.111774 3.390490 2.158909 29 H 9.019190 6.797345 4.393977 1.084813 2.148123 30 H 6.595593 4.387216 2.020794 2.124334 3.390033 21 22 23 24 25 21 C 0.000000 22 C 1.387493 0.000000 23 H 2.124839 1.081790 0.000000 24 H 1.084774 2.136723 2.426591 0.000000 25 C 2.530341 3.811097 4.654830 2.734851 0.000000 26 H 3.389066 4.554774 5.472809 3.712667 1.091583 27 H 3.056270 4.300010 5.108208 3.173064 1.094784 28 H 2.696317 4.064946 4.728598 2.493967 1.091550 29 H 3.372482 3.843990 4.924915 4.277972 2.734324 30 H 3.840803 3.379754 4.294469 4.925500 4.654050 26 27 28 29 30 26 H 0.000000 27 H 1.761443 0.000000 28 H 1.767949 1.761316 0.000000 29 H 2.500326 3.161884 3.716666 0.000000 30 H 4.735243 5.093321 5.478437 2.425924 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2409999 0.2021471 0.1863320 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.7003490454 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 7.50D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000012 0.000048 -0.000003 Rot= 1.000000 -0.000032 -0.000001 0.000006 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) = -655.457250871 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0043 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 -0.000143055 -0.002772685 0.000328028 2 6 0.000142373 0.005535099 -0.000397095 3 6 0.000158894 -0.005541863 -0.000098651 4 6 -0.000162328 0.002780485 0.000170799 5 6 0.000003235 0.000000323 0.000005254 6 6 0.000007608 -0.000000770 0.000000810 7 6 -0.000002577 -0.000000776 -0.000000442 8 6 -0.000000608 0.000002116 -0.000001103 9 1 0.000002187 -0.000000618 0.000000718 10 1 -0.000000070 0.000000076 0.000000214 11 6 -0.000005307 0.000001911 -0.000005173 12 8 0.000000496 -0.000000765 0.000002835 13 6 0.000000831 -0.000002497 -0.000000234 14 1 -0.000001486 0.000001131 0.000000382 15 1 -0.000000092 -0.000000455 -0.000000197 16 1 0.000001398 0.000001564 -0.000000324 17 1 -0.000000771 -0.000000065 -0.000001389 18 1 0.000000709 0.000001678 -0.000000441 19 6 -0.000004805 -0.000001185 0.000000449 20 6 0.000000117 0.000001178 -0.000001864 21 6 -0.000001036 0.000002848 -0.000002784 22 6 0.000005311 -0.000006170 -0.000000101 23 1 -0.000002446 0.000001194 -0.000001627 24 1 0.000000009 -0.000001264 0.000001158 25 6 -0.000000939 0.000002793 0.000000984 26 1 0.000000259 -0.000000961 0.000000931 27 1 -0.000000488 -0.000001484 -0.000000450 28 1 0.000000787 -0.000001249 0.000000027 29 1 0.000001687 0.000001249 0.000000058 30 1 0.000000106 -0.000000837 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.005541863 RMS 0.000925955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002597036 RMS 0.000330257 Search for a local minimum. Step number 6 out of a maximum of 160 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.62D-08 DEPred=-2.19D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.58D-03 DXMaxT set to 5.73D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00005 0.00148 0.00470 0.01108 0.01593 Eigenvalues --- 0.01710 0.01907 0.01978 0.02081 0.02112 Eigenvalues --- 0.02145 0.02157 0.02173 0.02182 0.02188 Eigenvalues --- 0.02199 0.02201 0.02225 0.02253 0.02378 Eigenvalues --- 0.02558 0.03554 0.06796 0.07078 0.07175 Eigenvalues --- 0.07183 0.13361 0.14907 0.15982 0.15992 Eigenvalues --- 0.15994 0.15997 0.16000 0.16001 0.16005 Eigenvalues --- 0.16011 0.16025 0.16098 0.16216 0.16547 Eigenvalues --- 0.21996 0.22009 0.22944 0.23111 0.24003 Eigenvalues --- 0.24486 0.24803 0.24963 0.25011 0.25133 Eigenvalues --- 0.26238 0.30899 0.31683 0.32690 0.34250 Eigenvalues --- 0.34325 0.34410 0.34528 0.34700 0.34894 Eigenvalues --- 0.35055 0.35256 0.35372 0.35407 0.35587 Eigenvalues --- 0.35595 0.35657 0.35679 0.37670 0.40932 Eigenvalues --- 0.42009 0.42224 0.44274 0.45334 0.45619 Eigenvalues --- 0.45803 0.46119 0.46500 0.47923 0.48141 Eigenvalues --- 0.49905 0.54701 0.956691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.17D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41354 0.41266 0.40679 0.40590 0.40549 D62 A38 A39 A49 A51 1 0.40460 0.00689 -0.00678 0.00595 -0.00550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.78875775D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.30302 -0.36249 0.05947 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012403 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64942 -0.00001 0.00000 -0.00000 -0.00000 2.64941 R2 2.62178 0.00000 0.00000 0.00000 0.00001 2.62179 R3 2.04437 0.00000 -0.00000 -0.00000 -0.00000 2.04437 R4 2.80689 0.00000 -0.00001 0.00001 -0.00000 2.80689 R5 2.64964 -0.00001 0.00000 -0.00001 -0.00001 2.64964 R6 2.65030 -0.00001 -0.00001 -0.00000 -0.00001 2.65029 R7 2.65688 -0.00001 0.00001 -0.00001 -0.00000 2.65688 R8 2.62055 0.00000 0.00001 -0.00000 0.00001 2.62057 R9 2.04361 0.00000 -0.00000 0.00000 -0.00000 2.04361 R10 2.64024 0.00001 -0.00001 0.00000 -0.00000 2.64023 R11 2.04577 -0.00000 0.00000 -0.00000 -0.00000 2.04577 R12 2.64286 0.00001 0.00000 0.00001 0.00001 2.64287 R13 2.82414 -0.00000 0.00001 -0.00002 -0.00001 2.82413 R14 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R15 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R16 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R17 2.29966 0.00000 -0.00001 0.00001 -0.00000 2.29966 R18 2.86574 0.00000 -0.00000 0.00001 0.00000 2.86574 R19 2.06570 0.00000 0.00000 0.00000 0.00000 2.06571 R20 2.05565 -0.00000 0.00000 -0.00000 -0.00000 2.05565 R21 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R22 2.63705 0.00001 0.00000 -0.00001 -0.00000 2.63704 R23 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R24 2.63672 0.00001 -0.00000 0.00000 -0.00000 2.63672 R25 2.84664 -0.00000 -0.00001 0.00000 -0.00000 2.84663 R26 2.62198 0.00000 0.00001 -0.00000 0.00000 2.62198 R27 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R28 2.04429 -0.00000 -0.00000 -0.00000 -0.00000 2.04429 R29 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R30 2.06884 0.00000 0.00000 0.00000 0.00000 2.06885 R31 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 A1 2.12190 -0.00002 0.00001 -0.00001 0.00000 2.12190 A2 2.09829 0.00001 0.00001 0.00001 0.00001 2.09830 A3 2.06262 0.00001 -0.00002 0.00000 -0.00001 2.06261 A4 2.12549 -0.00001 0.00000 -0.00003 -0.00002 2.12547 A5 2.03661 0.00004 -0.00002 0.00001 -0.00000 2.03661 A6 2.11999 0.00001 0.00002 0.00001 0.00003 2.12001 A7 2.12304 -0.00001 0.00000 -0.00002 -0.00002 2.12302 A8 2.11850 0.00001 0.00001 0.00001 0.00002 2.11852 A9 2.04082 0.00004 -0.00001 0.00001 -0.00000 2.04082 A10 2.12141 -0.00002 0.00001 -0.00001 0.00000 2.12141 A11 2.09713 0.00001 0.00001 0.00000 0.00001 2.09714 A12 2.06421 0.00000 -0.00002 0.00001 -0.00002 2.06419 A13 2.11096 -0.00000 0.00000 0.00000 0.00000 2.11096 A14 2.07100 -0.00000 -0.00001 -0.00001 -0.00002 2.07098 A15 2.10122 0.00000 0.00001 0.00001 0.00001 2.10123 A16 2.05930 0.00001 -0.00001 -0.00000 -0.00001 2.05929 A17 2.14745 -0.00000 0.00001 -0.00000 0.00001 2.14745 A18 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A19 2.11108 -0.00000 0.00000 0.00000 0.00001 2.11108 A20 2.06605 0.00000 0.00000 -0.00000 0.00000 2.06605 A21 2.10601 -0.00000 -0.00001 0.00000 -0.00001 2.10600 A22 2.12264 -0.00002 0.00001 -0.00001 -0.00000 2.12264 A23 2.09471 0.00001 0.00001 0.00000 0.00001 2.09473 A24 2.06561 0.00001 -0.00002 0.00000 -0.00001 2.06559 A25 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A26 2.07598 0.00000 -0.00002 0.00001 -0.00000 2.07598 A27 2.10048 -0.00000 0.00002 -0.00001 0.00000 2.10049 A28 1.93651 -0.00000 -0.00004 -0.00000 -0.00004 1.93646 A29 1.89717 -0.00000 0.00001 -0.00001 0.00000 1.89718 A30 1.93656 0.00000 0.00003 0.00001 0.00004 1.93660 A31 1.90925 0.00000 0.00000 -0.00000 -0.00000 1.90925 A32 1.87481 -0.00000 0.00000 -0.00000 -0.00000 1.87481 A33 1.90930 -0.00000 -0.00000 0.00000 0.00000 1.90930 A34 2.11907 -0.00000 0.00000 -0.00000 0.00000 2.11907 A35 2.07867 -0.00000 0.00000 -0.00001 -0.00001 2.07866 A36 2.08544 0.00000 -0.00000 0.00001 0.00001 2.08545 A37 2.04764 0.00001 -0.00001 0.00000 -0.00001 2.04763 A38 2.11758 -0.00000 0.00000 0.00001 0.00001 2.11759 A39 2.11785 -0.00001 0.00001 -0.00001 -0.00000 2.11784 A40 2.11887 -0.00000 0.00001 -0.00000 0.00001 2.11888 A41 2.08566 0.00000 0.00000 0.00000 0.00001 2.08566 A42 2.07859 -0.00000 -0.00001 -0.00000 -0.00001 2.07857 A43 2.12204 -0.00002 0.00001 -0.00001 0.00000 2.12204 A44 2.09749 0.00001 0.00001 0.00001 0.00002 2.09751 A45 2.06334 0.00001 -0.00002 -0.00000 -0.00002 2.06332 A46 1.94483 -0.00000 0.00000 -0.00000 -0.00000 1.94482 A47 1.93681 0.00000 -0.00001 0.00001 -0.00000 1.93681 A48 1.94440 -0.00000 0.00000 -0.00000 0.00000 1.94440 A49 1.87354 -0.00000 0.00000 -0.00000 -0.00000 1.87354 A50 1.88770 0.00000 0.00000 0.00000 0.00001 1.88770 A51 1.87338 -0.00000 -0.00000 -0.00000 -0.00000 1.87338 D1 -3.11434 -0.00053 -0.00003 0.00002 -0.00001 -3.11435 D2 -0.02233 0.00045 0.00005 -0.00004 0.00001 -0.02232 D3 0.05699 -0.00059 -0.00002 0.00004 0.00002 0.05701 D4 -3.13419 0.00039 0.00005 -0.00001 0.00004 -3.13414 D5 0.00836 -0.00020 -0.00002 0.00002 0.00000 0.00836 D6 -3.13264 -0.00013 -0.00002 0.00001 -0.00001 -3.13265 D7 3.12080 -0.00014 -0.00002 0.00000 -0.00002 3.12078 D8 -0.02020 -0.00007 -0.00003 -0.00001 -0.00003 -0.02024 D9 0.20944 0.00260 -0.00000 0.00000 -0.00000 0.20944 D10 -2.88698 0.00158 0.00004 -0.00007 -0.00004 -2.88701 D11 -2.88021 0.00157 -0.00008 0.00006 -0.00002 -2.88023 D12 0.30656 0.00055 -0.00004 -0.00001 -0.00006 0.30650 D13 0.02137 -0.00045 -0.00005 0.00002 -0.00003 0.02134 D14 -3.09286 -0.00039 -0.00003 0.00005 0.00002 -3.09284 D15 3.11354 0.00052 0.00003 -0.00004 -0.00001 3.11353 D16 -0.00068 0.00059 0.00005 -0.00000 0.00004 -0.00064 D17 -3.11717 -0.00053 -0.00001 -0.00000 -0.00001 -3.11717 D18 0.05698 -0.00059 -0.00000 0.00002 0.00002 0.05700 D19 -0.01883 0.00045 -0.00004 0.00007 0.00003 -0.01880 D20 -3.12787 0.00039 -0.00004 0.00009 0.00005 -3.12782 D21 3.11828 0.00052 -0.00001 0.00000 -0.00001 3.11827 D22 -0.00004 0.00059 0.00000 0.00002 0.00002 -0.00002 D23 0.01982 -0.00045 0.00003 -0.00007 -0.00004 0.01978 D24 -3.09849 -0.00039 0.00004 -0.00005 -0.00001 -3.09851 D25 0.00758 -0.00019 0.00003 -0.00002 0.00001 0.00758 D26 -3.13035 -0.00013 0.00002 -0.00003 -0.00000 -3.13036 D27 3.11721 -0.00013 0.00002 -0.00004 -0.00002 3.11719 D28 -0.02072 -0.00007 0.00002 -0.00005 -0.00003 -0.02075 D29 0.00350 -0.00008 0.00001 -0.00003 -0.00002 0.00347 D30 3.14152 0.00001 -0.00001 0.00001 0.00000 3.14152 D31 3.14136 -0.00014 0.00001 -0.00002 -0.00001 3.14135 D32 -0.00380 -0.00005 -0.00001 0.00002 0.00001 -0.00379 D33 -0.00252 0.00008 -0.00002 0.00003 0.00001 -0.00252 D34 3.12831 0.00014 -0.00002 0.00004 0.00002 3.12833 D35 -3.14070 -0.00001 -0.00001 -0.00001 -0.00002 -3.14071 D36 -0.00986 0.00006 -0.00001 0.00001 -0.00000 -0.00987 D37 3.14099 -0.00004 0.00021 -0.00007 0.00013 3.14112 D38 -0.00065 -0.00004 0.00024 -0.00007 0.00017 -0.00048 D39 -0.00421 0.00005 0.00019 -0.00003 0.00016 -0.00405 D40 3.13734 0.00005 0.00022 -0.00003 0.00019 3.13753 D41 -0.00954 0.00020 0.00000 0.00002 0.00003 -0.00951 D42 3.10916 0.00013 -0.00000 0.00000 -0.00000 3.10916 D43 -3.14012 0.00013 0.00001 0.00001 0.00001 -3.14011 D44 -0.02143 0.00007 -0.00000 -0.00001 -0.00001 -0.02145 D45 1.04115 0.00000 0.00008 0.00007 0.00015 1.04130 D46 3.14130 -0.00000 0.00006 0.00006 0.00012 3.14142 D47 -1.04165 0.00000 0.00009 0.00007 0.00015 -1.04149 D48 -2.10048 0.00000 0.00011 0.00007 0.00018 -2.10030 D49 -0.00034 -0.00000 0.00009 0.00006 0.00016 -0.00018 D50 2.09990 0.00000 0.00012 0.00007 0.00018 2.10009 D51 0.00738 -0.00008 -0.00001 0.00001 -0.00000 0.00738 D52 -3.11795 0.00000 0.00001 0.00001 0.00002 -3.11793 D53 -3.13481 -0.00014 -0.00001 0.00002 0.00001 -3.13480 D54 0.02305 -0.00006 0.00001 0.00002 0.00003 0.02308 D55 -0.00835 0.00008 0.00001 -0.00003 -0.00002 -0.00836 D56 3.12049 0.00014 0.00001 0.00001 0.00002 3.12051 D57 3.11699 -0.00000 -0.00001 -0.00003 -0.00004 3.11695 D58 -0.03737 0.00006 -0.00001 0.00001 -0.00000 -0.03737 D59 -0.52901 -0.00004 0.00013 0.00009 0.00022 -0.52879 D60 1.55782 -0.00004 0.00013 0.00009 0.00022 1.55804 D61 -2.63900 -0.00004 0.00012 0.00009 0.00021 -2.63879 D62 2.62949 0.00004 0.00015 0.00009 0.00025 2.62974 D63 -1.56686 0.00004 0.00015 0.00009 0.00024 -1.56661 D64 0.51951 0.00004 0.00015 0.00009 0.00024 0.51974 D65 -0.00639 0.00020 0.00002 0.00001 0.00003 -0.00636 D66 3.10835 0.00013 0.00000 -0.00002 -0.00002 3.10833 D67 -3.13528 0.00013 0.00002 -0.00003 -0.00000 -3.13528 D68 -0.02054 0.00007 0.00000 -0.00006 -0.00005 -0.02059 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-3.326507D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.402 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3874 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0818 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4853 -DE/DX = 0.0 ! ! R5 R(2,22) 1.4021 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4025 -DE/DX = 0.0 ! ! R7 R(3,8) 1.406 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3867 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0814 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3985 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4945 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3826 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2169 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3955 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3953 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5064 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3875 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0818 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.5761 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.2231 -DE/DX = 0.0 ! ! A3 A(19,1,30) 118.1797 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7817 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.6894 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.4662 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6411 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.3811 -DE/DX = 0.0 ! ! A9 A(4,3,8) 116.9301 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5477 -DE/DX = 0.0 ! ! A11 A(3,4,18) 120.1566 -DE/DX = 0.0 ! ! A12 A(5,4,18) 118.2704 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9491 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.6594 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3911 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.9893 -DE/DX = 0.0 ! ! A17 A(5,6,11) 123.0395 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.9709 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.9557 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3761 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.6653 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.6182 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.0183 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.3505 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7063 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9449 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3488 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9536 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.7 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9569 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3919 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4188 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3948 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.4136 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.0993 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4872 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.321 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.3287 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.3436 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.4025 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4993 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.0942 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.5837 -DE/DX = 0.0 ! ! A44 A(2,22,23) 120.1776 -DE/DX = 0.0 ! ! A45 A(21,22,23) 118.2208 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4303 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9711 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4059 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3457 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.157 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3369 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -178.4385 -DE/DX = -0.0005 ! ! D2 D(19,1,2,22) -1.2795 -DE/DX = 0.0004 ! ! D3 D(30,1,2,3) 3.2654 -DE/DX = -0.0006 ! ! D4 D(30,1,2,22) -179.5756 -DE/DX = 0.0004 ! ! D5 D(2,1,19,20) 0.479 -DE/DX = -0.0002 ! ! D6 D(2,1,19,29) -179.4872 -DE/DX = -0.0001 ! ! D7 D(30,1,19,20) 178.8087 -DE/DX = -0.0001 ! ! D8 D(30,1,19,29) -1.1574 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 12.0001 -DE/DX = 0.0026 ! ! D10 D(1,2,3,8) -165.4116 -DE/DX = 0.0016 ! ! D11 D(22,2,3,4) -165.0239 -DE/DX = 0.0016 ! ! D12 D(22,2,3,8) 17.5644 -DE/DX = 0.0006 ! ! D13 D(1,2,22,21) 1.2243 -DE/DX = -0.0004 ! ! D14 D(1,2,22,23) -177.2076 -DE/DX = -0.0004 ! ! D15 D(3,2,22,21) 178.3929 -DE/DX = 0.0005 ! ! D16 D(3,2,22,23) -0.0389 -DE/DX = 0.0006 ! ! D17 D(2,3,4,5) -178.6005 -DE/DX = -0.0005 ! ! D18 D(2,3,4,18) 3.2647 -DE/DX = -0.0006 ! ! D19 D(8,3,4,5) -1.0789 -DE/DX = 0.0004 ! ! D20 D(8,3,4,18) -179.2136 -DE/DX = 0.0004 ! ! D21 D(2,3,8,7) 178.6643 -DE/DX = 0.0005 ! ! D22 D(2,3,8,9) -0.0022 -DE/DX = 0.0006 ! ! D23 D(4,3,8,7) 1.1358 -DE/DX = -0.0005 ! ! D24 D(4,3,8,9) -177.5307 -DE/DX = -0.0004 ! ! D25 D(3,4,5,6) 0.4341 -DE/DX = -0.0002 ! ! D26 D(3,4,5,17) -179.356 -DE/DX = -0.0001 ! ! D27 D(18,4,5,6) 178.603 -DE/DX = -0.0001 ! ! D28 D(18,4,5,17) -1.1872 -DE/DX = -0.0001 ! ! D29 D(4,5,6,7) 0.2003 -DE/DX = -0.0001 ! ! D30 D(4,5,6,11) 179.9958 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.9869 -DE/DX = -0.0001 ! ! D32 D(17,5,6,11) -0.2176 -DE/DX = -0.0001 ! ! D33 D(5,6,7,8) -0.1447 -DE/DX = 0.0001 ! ! D34 D(5,6,7,10) 179.2388 -DE/DX = 0.0001 ! ! D35 D(11,6,7,8) -179.9487 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.5652 -DE/DX = 0.0001 ! ! D37 D(5,6,11,12) 179.9654 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0371 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.241 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.7564 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.5464 -DE/DX = 0.0002 ! ! D42 D(6,7,8,9) 178.1415 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) -179.9158 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) -1.2279 -DE/DX = 0.0001 ! ! D45 D(6,11,13,14) 59.6537 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9831 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6819 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3489 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0194 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3156 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.4229 -DE/DX = -0.0001 ! ! D52 D(1,19,20,25) -178.6455 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.6111 -DE/DX = -0.0001 ! ! D54 D(29,19,20,25) 1.3204 -DE/DX = -0.0001 ! ! D55 D(19,20,21,22) -0.4782 -DE/DX = 0.0001 ! ! D56 D(19,20,21,24) 178.7907 -DE/DX = 0.0001 ! ! D57 D(25,20,21,22) 178.5902 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -2.141 -DE/DX = 0.0001 ! ! D59 D(19,20,25,26) -30.3103 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 89.2568 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -151.2035 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 150.6588 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.7742 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 29.7656 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.3663 -DE/DX = 0.0002 ! ! D66 D(20,21,22,23) 178.0952 -DE/DX = 0.0001 ! ! D67 D(24,21,22,2) -179.6381 -DE/DX = 0.0001 ! ! D68 D(24,21,22,23) -1.1766 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03020393 RMS(Int)= 0.01312406 Iteration 2 RMS(Cart)= 0.00180031 RMS(Int)= 0.01311043 Iteration 3 RMS(Cart)= 0.00001780 RMS(Int)= 0.01311043 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.01311043 Iteration 1 RMS(Cart)= 0.01869568 RMS(Int)= 0.00770728 Iteration 2 RMS(Cart)= 0.01103995 RMS(Int)= 0.00859014 Iteration 3 RMS(Cart)= 0.00650804 RMS(Int)= 0.00978168 Iteration 4 RMS(Cart)= 0.00383216 RMS(Int)= 0.01063917 Iteration 5 RMS(Cart)= 0.00225493 RMS(Int)= 0.01118434 Iteration 6 RMS(Cart)= 0.00132630 RMS(Int)= 0.01151683 Iteration 7 RMS(Cart)= 0.00077990 RMS(Int)= 0.01171604 Iteration 8 RMS(Cart)= 0.00045853 RMS(Int)= 0.01183438 Iteration 9 RMS(Cart)= 0.00026956 RMS(Int)= 0.01190435 Iteration 10 RMS(Cart)= 0.00015846 RMS(Int)= 0.01194561 Iteration 11 RMS(Cart)= 0.00009315 RMS(Int)= 0.01196992 Iteration 12 RMS(Cart)= 0.00005476 RMS(Int)= 0.01198422 Iteration 13 RMS(Cart)= 0.00003219 RMS(Int)= 0.01199264 Iteration 14 RMS(Cart)= 0.00001892 RMS(Int)= 0.01199758 Iteration 15 RMS(Cart)= 0.00001112 RMS(Int)= 0.01200049 Iteration 16 RMS(Cart)= 0.00000654 RMS(Int)= 0.01200220 Iteration 17 RMS(Cart)= 0.00000384 RMS(Int)= 0.01200321 Iteration 18 RMS(Cart)= 0.00000226 RMS(Int)= 0.01200380 Iteration 19 RMS(Cart)= 0.00000133 RMS(Int)= 0.01200415 Iteration 20 RMS(Cart)= 0.00000078 RMS(Int)= 0.01200435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031852 -0.269974 0.009532 2 6 0 0.003987 -0.004782 1.386082 3 6 0 1.273652 -0.039662 2.156319 4 6 0 2.516182 0.156338 1.535588 5 6 0 3.698733 0.144527 2.259807 6 6 0 3.692343 -0.054914 3.642820 7 6 0 2.457745 -0.238350 4.274047 8 6 0 1.280115 -0.227175 3.549758 9 1 0 0.350716 -0.393525 4.077528 10 1 0 2.445582 -0.394954 5.345166 11 6 0 4.937664 -0.075552 4.468762 12 8 0 4.882390 -0.248616 5.672192 13 6 0 6.276096 0.122915 3.783628 14 1 0 6.315237 1.089676 3.274631 15 1 0 7.062120 0.077897 4.534275 16 1 0 6.448502 -0.650669 3.030572 17 1 0 4.631678 0.301504 1.733237 18 1 0 2.568868 0.347333 0.472267 19 6 0 -1.222671 -0.253840 -0.702182 20 6 0 -2.440219 0.018852 -0.076581 21 6 0 -2.412769 0.276584 1.294688 22 6 0 -1.223726 0.260105 2.009579 23 1 0 -1.258818 0.487940 3.066645 24 1 0 -3.337837 0.501830 1.814854 25 6 0 -3.735592 0.006101 -0.845360 26 1 0 -3.584533 0.299157 -1.886171 27 1 0 -4.179220 -0.995021 -0.849101 28 1 0 -4.467756 0.684806 -0.403521 29 1 0 -1.204011 -0.463297 -1.766652 30 1 0 0.877699 -0.516918 -0.522160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402320 0.000000 3 C 2.523109 1.485439 0.000000 4 C 3.000511 2.521792 1.402713 0.000000 5 C 4.376393 3.799584 2.434267 1.386745 0.000000 6 C 5.207367 4.324275 2.839012 2.422480 1.397334 7 C 4.938136 3.796818 2.434405 2.767372 2.396624 8 C 3.775751 2.521796 1.406014 2.394123 2.766198 9 H 4.087813 2.741391 2.160573 3.384236 3.847444 10 H 5.884071 4.667758 3.415904 3.849908 3.373554 11 C 6.679718 5.817997 4.332859 3.810624 2.542217 12 O 7.497730 6.498385 5.042620 4.782721 3.633177 13 C 7.361275 6.715942 5.262985 4.380839 2.994210 14 H 7.266021 6.678049 5.286171 4.281146 2.961295 15 H 8.421328 7.728855 6.258982 5.446451 4.060790 16 H 7.160071 6.682312 5.283628 4.283618 2.964396 17 H 5.004624 4.650791 3.401726 2.129663 1.082731 18 H 2.712737 2.745480 2.159486 1.081622 2.124388 19 C 1.387388 2.434660 3.801122 4.376629 5.757803 20 C 2.427151 2.848523 4.333832 5.213818 6.569721 21 C 2.760274 2.434796 3.798963 4.936299 6.188647 22 C 2.387830 1.402209 2.519581 3.771252 4.930170 23 H 3.380210 2.159107 2.742346 4.087141 5.034504 24 H 3.845049 3.407094 4.655710 5.870851 7.059672 25 C 3.811134 4.354756 5.839922 6.691499 8.057941 26 H 4.066834 4.865953 6.329177 6.996253 8.382065 27 H 4.296929 4.845187 6.299132 7.200054 8.545526 28 H 4.556255 4.865665 6.327827 7.267380 8.606786 29 H 2.136858 3.407232 4.659183 5.012841 6.373282 30 H 1.082110 2.160334 2.749327 2.715184 4.016850 6 7 8 9 10 6 C 0.000000 7 C 1.398688 0.000000 8 C 2.420161 1.382582 0.000000 9 H 3.386753 2.121855 1.081664 0.000000 10 H 2.137294 1.082576 2.147080 2.448544 0.000000 11 C 1.494466 2.492872 3.774284 4.614570 2.660935 12 O 2.360526 2.798896 4.181097 4.806248 2.463006 13 C 2.593690 3.866630 5.013689 5.955100 4.168865 14 H 2.885346 4.200325 5.211741 6.198390 4.633085 15 H 3.488227 4.622553 5.873153 6.743426 4.711004 16 H 2.885513 4.200283 5.211634 6.192353 4.630995 17 H 2.157752 3.387203 3.848666 4.930051 4.279031 18 H 3.387684 3.848233 3.385542 4.297322 4.930652 19 C 6.563229 6.189391 4.933928 5.033954 7.074349 20 C 7.172705 6.556231 5.201130 5.021553 7.310104 21 C 6.549505 5.732682 4.356204 3.978706 6.360889 22 C 5.189841 4.350805 2.979734 2.680022 5.001906 23 H 5.014047 3.974690 2.681598 2.095105 4.437762 24 H 7.285249 6.339106 4.986664 4.418912 6.834856 25 C 8.678808 8.038999 6.672990 6.410339 8.757304 26 H 9.145930 8.645596 7.313765 7.178559 9.441203 27 H 9.111677 8.418343 7.052935 6.719657 9.089391 28 H 9.138232 8.407998 7.035492 6.667854 9.055801 29 H 7.307767 7.067468 5.872892 6.047850 7.993883 30 H 5.048042 5.057444 4.102000 4.631422 6.074426 11 12 13 14 15 11 C 0.000000 12 O 1.217066 0.000000 13 C 1.516641 2.376369 0.000000 14 H 2.163657 3.097156 1.093268 0.000000 15 H 2.130998 2.480461 1.087810 1.779953 0.000000 16 H 2.163743 3.097178 1.093275 1.762420 1.780017 17 H 2.778290 3.985080 2.634408 2.414846 3.715220 18 H 4.664975 5.722478 4.975842 4.737045 6.063152 19 C 8.044885 8.826349 8.746196 8.627870 9.806543 20 C 8.666153 9.313460 9.533425 9.435851 10.562098 21 C 8.014213 8.523950 9.039625 8.986623 10.015384 22 C 6.642512 7.138500 7.708008 7.689246 8.663863 23 H 6.378075 6.711619 7.577746 7.600766 8.459319 24 H 8.709794 9.111222 9.820761 9.780508 10.757977 25 C 10.172115 10.808005 11.030642 10.916392 12.063839 26 H 10.637360 11.362997 11.375838 11.192151 12.434722 27 H 10.594464 11.189154 11.490239 11.466680 12.509980 28 H 10.619756 11.189763 11.544622 11.400248 12.557397 29 H 8.760760 9.613885 9.332805 9.185061 10.407858 30 H 6.448831 7.381025 6.934831 6.823751 8.010518 16 17 18 19 20 16 H 0.000000 17 H 2.427048 0.000000 18 H 4.753155 2.418125 0.000000 19 C 8.540364 6.364989 4.014538 0.000000 20 C 9.439916 7.305276 5.049761 1.395765 0.000000 21 C 9.077182 7.058129 5.049564 2.384360 1.395549 22 C 7.793267 5.862067 4.093251 2.760034 2.426957 23 H 7.791054 6.042407 4.626202 3.841302 3.390520 24 H 9.928679 7.972450 6.059338 3.373490 2.148607 25 C 10.916500 8.760573 6.449713 2.530384 1.506378 26 H 11.213311 8.978099 6.590061 2.699265 2.159315 27 H 11.318963 9.272614 7.006042 3.051575 2.156119 28 H 11.521336 9.354804 7.098942 3.391288 2.159003 29 H 9.033794 6.847585 4.461446 1.085043 2.148725 30 H 6.608604 4.455220 2.143798 2.124423 3.390305 21 22 23 24 25 21 C 0.000000 22 C 1.387503 0.000000 23 H 2.125114 1.081910 0.000000 24 H 1.084923 2.136777 2.426828 0.000000 25 C 2.530380 3.811124 4.655144 2.735086 0.000000 26 H 3.389897 4.555415 5.474941 3.714770 1.091782 27 H 3.055022 4.299109 5.104997 3.169408 1.095018 28 H 2.696948 4.065360 4.730549 2.496274 1.091754 29 H 3.373474 3.844948 4.926319 4.279237 2.734596 30 H 3.841583 3.380747 4.295808 4.926482 4.654080 26 27 28 29 30 26 H 0.000000 27 H 1.761834 0.000000 28 H 1.768349 1.761708 0.000000 29 H 2.502500 3.158559 3.718642 0.000000 30 H 4.736879 5.089980 5.480156 2.425934 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2404376 0.2018079 0.1866193 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4840614798 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.32D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.03D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.002216 0.007315 -0.005457 Rot= 0.999996 -0.002884 0.000059 0.000076 Ang= -0.33 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) = -655.458056461 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0043 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 0.000722200 -0.000057681 0.000327369 2 6 -0.000538133 -0.003858272 0.000432282 3 6 -0.000039533 0.004223295 0.000596771 4 6 -0.000553017 -0.000014809 -0.000524184 5 6 0.000292912 -0.000316414 0.000250812 6 6 -0.000231284 0.000043188 -0.000181548 7 6 0.000269752 0.000018140 0.000007717 8 6 -0.000232024 -0.001997225 -0.000411289 9 1 -0.000497979 -0.000357300 -0.000308043 10 1 0.000016352 0.000029659 -0.000058181 11 6 0.000099950 0.000005311 0.000224801 12 8 0.000036088 0.000017957 -0.000292016 13 6 -0.000033720 -0.000008093 -0.000021738 14 1 -0.000006016 -0.000083115 0.000046545 15 1 -0.000000225 0.000004599 -0.000007584 16 1 -0.000035722 0.000072792 0.000067546 17 1 -0.000096198 0.000127439 0.000080335 18 1 -0.000802273 -0.000071541 -0.000603870 19 6 -0.000475487 0.000238330 -0.000039403 20 6 0.000306042 -0.000090597 0.000063236 21 6 -0.000061520 0.000008261 -0.000314498 22 6 0.000528848 0.001769879 -0.000107603 23 1 0.000506787 0.000330909 0.000250114 24 1 0.000072621 -0.000028005 -0.000072219 25 6 -0.000162462 -0.000019053 -0.000086096 26 1 -0.000050060 -0.000024138 0.000137838 27 1 0.000047090 0.000137843 -0.000010122 28 1 0.000092712 -0.000083788 -0.000089757 29 1 -0.000044361 -0.000096660 0.000174058 30 1 0.000868659 0.000079089 0.000468726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004223295 RMS 0.000719274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221429 RMS 0.000522121 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 3 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00005 0.00148 0.00470 0.01103 0.01593 Eigenvalues --- 0.01710 0.01908 0.01977 0.02081 0.02112 Eigenvalues --- 0.02145 0.02157 0.02173 0.02182 0.02188 Eigenvalues --- 0.02199 0.02201 0.02225 0.02253 0.02378 Eigenvalues --- 0.02559 0.03554 0.06797 0.07079 0.07175 Eigenvalues --- 0.07183 0.13357 0.14907 0.15981 0.15992 Eigenvalues --- 0.15995 0.15996 0.16000 0.16002 0.16005 Eigenvalues --- 0.16011 0.16025 0.16098 0.16216 0.16543 Eigenvalues --- 0.21996 0.22009 0.22945 0.23111 0.24005 Eigenvalues --- 0.24473 0.24796 0.24975 0.25011 0.25123 Eigenvalues --- 0.26232 0.30899 0.31685 0.32689 0.34250 Eigenvalues --- 0.34325 0.34410 0.34528 0.34700 0.34892 Eigenvalues --- 0.35055 0.35257 0.35372 0.35407 0.35587 Eigenvalues --- 0.35595 0.35657 0.35679 0.37671 0.40929 Eigenvalues --- 0.42010 0.42227 0.44275 0.45335 0.45619 Eigenvalues --- 0.45803 0.46119 0.46501 0.47919 0.48129 Eigenvalues --- 0.49899 0.54665 0.956691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02471274D-03 EMin= 5.17424275D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05553065 RMS(Int)= 0.00106016 Iteration 2 RMS(Cart)= 0.00315994 RMS(Int)= 0.00021111 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00021110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021110 Iteration 1 RMS(Cart)= 0.00004267 RMS(Int)= 0.00001741 Iteration 2 RMS(Cart)= 0.00002512 RMS(Int)= 0.00001941 Iteration 3 RMS(Cart)= 0.00001479 RMS(Int)= 0.00002210 Iteration 4 RMS(Cart)= 0.00000871 RMS(Int)= 0.00002405 Iteration 5 RMS(Cart)= 0.00000513 RMS(Int)= 0.00002528 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00002604 Iteration 7 RMS(Cart)= 0.00000178 RMS(Int)= 0.00002649 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002677 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00002693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65000 -0.00113 0.00000 -0.00232 -0.00222 2.64778 R2 2.62178 0.00020 0.00000 0.00031 0.00031 2.62210 R3 2.04489 0.00048 0.00000 0.00104 0.00104 2.04593 R4 2.80707 -0.00218 0.00000 -0.00607 -0.00607 2.80100 R5 2.64979 -0.00082 0.00000 -0.00169 -0.00159 2.64820 R6 2.65074 -0.00103 0.00000 -0.00201 -0.00192 2.64883 R7 2.65698 -0.00076 0.00000 -0.00177 -0.00168 2.65530 R8 2.62057 0.00016 0.00000 0.00023 0.00023 2.62080 R9 2.04397 0.00054 0.00000 0.00122 0.00122 2.04519 R10 2.64058 0.00013 0.00000 0.00052 0.00043 2.64100 R11 2.04606 -0.00010 0.00000 -0.00030 -0.00030 2.04576 R12 2.64314 0.00025 0.00000 0.00052 0.00043 2.64356 R13 2.82413 0.00006 0.00000 0.00117 0.00117 2.82530 R14 2.61270 0.00017 0.00000 0.00047 0.00047 2.61317 R15 2.04577 -0.00006 0.00000 -0.00014 -0.00014 2.04563 R16 2.04405 0.00033 0.00000 0.00157 0.00157 2.04562 R17 2.29992 -0.00029 0.00000 -0.00054 -0.00054 2.29938 R18 2.86604 -0.00011 0.00000 -0.00024 -0.00024 2.86580 R19 2.06598 -0.00010 0.00000 -0.00036 -0.00036 2.06562 R20 2.05566 -0.00001 0.00000 0.00003 0.00003 2.05570 R21 2.06599 -0.00010 0.00000 -0.00024 -0.00024 2.06575 R22 2.63761 -0.00003 0.00000 0.00017 0.00007 2.63768 R23 2.05043 -0.00015 0.00000 -0.00035 -0.00035 2.05008 R24 2.63721 0.00016 0.00000 0.00041 0.00032 2.63752 R25 2.84664 0.00009 0.00000 0.00042 0.00042 2.84706 R26 2.62200 0.00016 0.00000 0.00034 0.00034 2.62234 R27 2.05021 -0.00010 0.00000 -0.00028 -0.00028 2.04992 R28 2.04451 0.00030 0.00000 0.00147 0.00147 2.04599 R29 2.06317 -0.00014 0.00000 -0.00024 -0.00024 2.06293 R30 2.06928 -0.00015 0.00000 -0.00062 -0.00062 2.06867 R31 2.06312 -0.00015 0.00000 -0.00022 -0.00022 2.06290 A1 2.12151 -0.00047 0.00000 -0.00355 -0.00341 2.11810 A2 2.09901 -0.00065 0.00000 -0.00596 -0.00608 2.09293 A3 2.06240 0.00111 0.00000 0.00917 0.00905 2.07145 A4 2.12516 -0.00202 0.00000 -0.00156 -0.00272 2.12244 A5 2.03737 0.00126 0.00000 0.00697 0.00620 2.04357 A6 2.12028 0.00077 0.00000 -0.00325 -0.00440 2.11588 A7 2.12280 -0.00204 0.00000 -0.00172 -0.00279 2.12001 A8 2.11876 0.00071 0.00000 -0.00310 -0.00417 2.11459 A9 2.04107 0.00136 0.00000 0.00735 0.00663 2.04770 A10 2.12126 -0.00051 0.00000 -0.00367 -0.00354 2.11771 A11 2.09770 -0.00061 0.00000 -0.00578 -0.00589 2.09181 A12 2.06391 0.00112 0.00000 0.00909 0.00898 2.07289 A13 2.11088 -0.00025 0.00000 -0.00112 -0.00115 2.10973 A14 2.07095 0.00013 0.00000 0.00171 0.00172 2.07268 A15 2.10132 0.00012 0.00000 -0.00059 -0.00057 2.10075 A16 2.05944 0.00026 0.00000 0.00298 0.00283 2.06227 A17 2.14738 -0.00015 0.00000 -0.00142 -0.00137 2.14601 A18 2.07636 -0.00011 0.00000 -0.00153 -0.00147 2.07488 A19 2.11105 -0.00013 0.00000 -0.00105 -0.00111 2.10994 A20 2.06623 0.00005 0.00000 -0.00054 -0.00054 2.06569 A21 2.10589 0.00008 0.00000 0.00155 0.00155 2.10744 A22 2.12254 -0.00072 0.00000 -0.00389 -0.00375 2.11879 A23 2.09453 -0.00014 0.00000 -0.00522 -0.00531 2.08923 A24 2.06577 0.00085 0.00000 0.00895 0.00887 2.07464 A25 2.10667 0.00001 0.00000 -0.00029 -0.00029 2.10638 A26 2.07591 0.00003 0.00000 0.00047 0.00047 2.07637 A27 2.10061 -0.00004 0.00000 -0.00018 -0.00018 2.10043 A28 1.93653 -0.00000 0.00000 0.00082 0.00082 1.93734 A29 1.89708 0.00002 0.00000 0.00018 0.00018 1.89727 A30 1.93664 -0.00003 0.00000 -0.00088 -0.00088 1.93576 A31 1.90922 -0.00000 0.00000 0.00007 0.00007 1.90929 A32 1.87483 0.00001 0.00000 0.00002 0.00002 1.87485 A33 1.90931 0.00001 0.00000 -0.00022 -0.00022 1.90908 A34 2.11890 -0.00019 0.00000 -0.00089 -0.00092 2.11798 A35 2.07860 0.00012 0.00000 0.00181 0.00182 2.08042 A36 2.08568 0.00007 0.00000 -0.00092 -0.00090 2.08478 A37 2.04805 0.00017 0.00000 0.00259 0.00244 2.05049 A38 2.11733 -0.00008 0.00000 -0.00143 -0.00137 2.11596 A39 2.11759 -0.00009 0.00000 -0.00100 -0.00094 2.11665 A40 2.11874 -0.00007 0.00000 -0.00087 -0.00092 2.11782 A41 2.08596 0.00001 0.00000 -0.00077 -0.00076 2.08520 A42 2.07846 0.00006 0.00000 0.00157 0.00158 2.08003 A43 2.12171 -0.00069 0.00000 -0.00377 -0.00361 2.11810 A44 2.09743 -0.00015 0.00000 -0.00535 -0.00544 2.09199 A45 2.06361 0.00083 0.00000 0.00895 0.00887 2.07248 A46 1.94472 0.00003 0.00000 0.00015 0.00015 1.94487 A47 1.93678 0.00002 0.00000 0.00050 0.00050 1.93728 A48 1.94431 0.00002 0.00000 -0.00017 -0.00017 1.94414 A49 1.87360 -0.00002 0.00000 0.00018 0.00018 1.87378 A50 1.88781 -0.00004 0.00000 -0.00060 -0.00060 1.88721 A51 1.87344 -0.00001 0.00000 -0.00008 -0.00008 1.87336 D1 3.12625 0.00037 0.00000 0.04383 0.04400 -3.11294 D2 0.01387 -0.00040 0.00000 -0.03905 -0.03919 -0.02532 D3 0.00945 0.00042 0.00000 0.05988 0.05997 0.06942 D4 -3.10293 -0.00036 0.00000 -0.02300 -0.02322 -3.12615 D5 -0.00745 0.00020 0.00000 0.01697 0.01696 0.00951 D6 3.13987 0.00019 0.00000 0.01597 0.01597 -3.12734 D7 3.10985 0.00013 0.00000 0.00105 0.00098 3.11083 D8 -0.02601 0.00012 0.00000 0.00004 -0.00001 -0.02602 D9 0.41888 0.00045 0.00000 0.00000 0.00001 0.41888 D10 -2.75986 0.00141 0.00000 0.08387 0.08371 -2.67616 D11 -2.75331 0.00127 0.00000 0.08697 0.08680 -2.66651 D12 0.35113 0.00222 0.00000 0.17084 0.17050 0.52163 D13 -0.01484 0.00037 0.00000 0.03882 0.03894 0.02411 D14 -3.12397 0.00046 0.00000 0.04478 0.04489 -3.07908 D15 -3.12730 -0.00036 0.00000 -0.04384 -0.04394 3.11194 D16 0.04675 -0.00026 0.00000 -0.03788 -0.03799 0.00876 D17 3.12343 0.00047 0.00000 0.04240 0.04257 -3.11719 D18 0.00953 0.00050 0.00000 0.05770 0.05779 0.06732 D19 0.01741 -0.00043 0.00000 -0.03770 -0.03784 -0.02044 D20 -3.09649 -0.00041 0.00000 -0.02241 -0.02262 -3.11912 D21 -3.12267 -0.00041 0.00000 -0.04137 -0.04148 3.11904 D22 0.04726 -0.00033 0.00000 -0.03472 -0.03484 0.01241 D23 -0.01656 0.00043 0.00000 0.03857 0.03870 0.02214 D24 -3.12981 0.00051 0.00000 0.04522 0.04533 -3.08449 D25 -0.00797 0.00018 0.00000 0.01504 0.01503 0.00705 D26 -3.14088 0.00020 0.00000 0.01429 0.01429 -3.12659 D27 3.10645 0.00013 0.00000 -0.00019 -0.00026 3.10619 D28 -0.02646 0.00015 0.00000 -0.00094 -0.00099 -0.02745 D29 -0.00303 0.00011 0.00000 0.00841 0.00840 0.00536 D30 -3.14088 0.00000 0.00000 -0.00114 -0.00115 3.14116 D31 3.12972 0.00009 0.00000 0.00918 0.00915 3.13888 D32 -0.00813 -0.00001 0.00000 -0.00037 -0.00039 -0.00852 D33 0.00389 -0.00011 0.00000 -0.00758 -0.00757 -0.00369 D34 3.13993 -0.00018 0.00000 -0.01782 -0.01780 3.12214 D35 -3.14129 -0.00001 0.00000 0.00157 0.00157 -3.13972 D36 -0.00524 -0.00008 0.00000 -0.00867 -0.00865 -0.01390 D37 3.13744 0.00007 0.00000 0.00432 0.00431 -3.14144 D38 -0.00416 0.00006 0.00000 0.00366 0.00364 -0.00052 D39 -0.00037 -0.00003 0.00000 -0.00533 -0.00531 -0.00568 D40 3.14121 -0.00005 0.00000 -0.00599 -0.00598 3.13524 D41 0.00622 -0.00017 0.00000 -0.01670 -0.01666 -0.01044 D42 3.11993 -0.00027 0.00000 -0.02346 -0.02346 3.09647 D43 -3.12970 -0.00010 0.00000 -0.00622 -0.00619 -3.13588 D44 -0.01599 -0.00019 0.00000 -0.01298 -0.01298 -0.02898 D45 1.04136 0.00000 0.00000 -0.00432 -0.00432 1.03704 D46 3.14142 0.00001 0.00000 -0.00361 -0.00361 3.13781 D47 -1.04152 0.00002 0.00000 -0.00431 -0.00431 -1.04583 D48 -2.10024 -0.00001 0.00000 -0.00498 -0.00498 -2.10522 D49 -0.00018 -0.00000 0.00000 -0.00427 -0.00427 -0.00445 D50 2.10006 0.00000 0.00000 -0.00497 -0.00497 2.09509 D51 0.00127 0.00008 0.00000 0.00704 0.00703 0.00829 D52 -3.11786 -0.00001 0.00000 -0.00137 -0.00138 -3.11923 D53 3.13710 0.00008 0.00000 0.00806 0.00803 -3.13805 D54 0.01798 -0.00000 0.00000 -0.00035 -0.00037 0.01761 D55 -0.00223 -0.00012 0.00000 -0.00728 -0.00727 -0.00951 D56 3.13177 -0.00016 0.00000 -0.01743 -0.01741 3.11435 D57 3.11689 -0.00003 0.00000 0.00113 0.00113 3.11801 D58 -0.03230 -0.00008 0.00000 -0.00903 -0.00901 -0.04132 D59 -0.53201 0.00004 0.00000 0.00387 0.00386 -0.52815 D60 1.55483 0.00005 0.00000 0.00453 0.00452 1.55934 D61 -2.64200 0.00006 0.00000 0.00465 0.00464 -2.63736 D62 2.63296 -0.00005 0.00000 -0.00492 -0.00491 2.62805 D63 -1.56340 -0.00005 0.00000 -0.00426 -0.00425 -1.56765 D64 0.52296 -0.00004 0.00000 -0.00414 -0.00412 0.51883 D65 0.00942 -0.00012 0.00000 -0.01651 -0.01647 -0.00705 D66 3.11916 -0.00023 0.00000 -0.02261 -0.02260 3.09656 D67 -3.12461 -0.00007 0.00000 -0.00638 -0.00635 -3.13095 D68 -0.01487 -0.00018 0.00000 -0.01248 -0.01248 -0.02735 Item Value Threshold Converged? Maximum Force 0.002177 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.216260 0.001800 NO RMS Displacement 0.055954 0.001200 NO Predicted change in Energy=-5.500085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031589 -0.328899 0.037632 2 6 0 -0.005726 -0.035335 1.407435 3 6 0 1.262135 -0.021441 2.175112 4 6 0 2.495979 0.195046 1.546207 5 6 0 3.683340 0.179060 2.262666 6 6 0 3.687299 -0.062816 3.639129 7 6 0 2.461572 -0.294640 4.272223 8 6 0 1.278713 -0.280319 3.556084 9 1 0 0.353409 -0.505553 4.070749 10 1 0 2.462653 -0.500489 5.334971 11 6 0 4.938936 -0.091133 4.456371 12 8 0 4.894382 -0.306039 5.653195 13 6 0 6.269548 0.151655 3.770553 14 1 0 6.289382 1.133388 3.290312 15 1 0 7.060774 0.097709 4.515148 16 1 0 6.450483 -0.596232 2.994085 17 1 0 4.611275 0.365295 1.737107 18 1 0 2.529262 0.418638 0.487809 19 6 0 -1.217056 -0.307565 -0.683144 20 6 0 -2.430677 0.018182 -0.075466 21 6 0 -2.406395 0.332161 1.284259 22 6 0 -1.223207 0.310610 2.009011 23 1 0 -1.245747 0.602380 3.051401 24 1 0 -3.327153 0.614874 1.783270 25 6 0 -3.720501 0.012803 -0.854036 26 1 0 -3.553901 0.262232 -1.903673 27 1 0 -4.192785 -0.974306 -0.823872 28 1 0 -4.435899 0.728333 -0.444282 29 1 0 -1.198644 -0.553678 -1.739554 30 1 0 0.880445 -0.615603 -0.470455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401145 0.000000 3 C 2.517354 1.482225 0.000000 4 C 2.989801 2.516120 1.401699 0.000000 5 C 4.359988 3.792966 2.431070 1.386866 0.000000 6 C 5.183793 4.315049 2.833104 2.421995 1.397559 7 C 4.914141 3.789697 2.431288 2.769863 2.399048 8 C 3.754830 2.515252 1.405125 2.397356 2.768789 9 H 4.055300 2.728246 2.157217 3.384488 3.850494 10 H 5.857685 4.662059 3.414006 3.852222 3.375044 11 C 6.654915 5.809372 4.327570 3.810380 2.542020 12 O 7.469956 6.489284 5.036990 4.782340 3.632854 13 C 7.339616 6.708081 5.258287 4.380574 2.993818 14 H 7.257608 6.673793 5.277358 4.279287 2.959434 15 H 8.398318 7.720816 6.254133 5.446232 4.060462 16 H 7.129469 6.671933 5.283943 4.284924 2.965321 17 H 4.992625 4.646061 3.399729 2.130706 1.082571 18 H 2.705444 2.734587 2.155522 1.082270 2.130590 19 C 1.387554 2.431451 3.794454 4.359960 5.738335 20 C 2.426702 2.842930 4.324758 5.189705 6.547820 21 C 2.762387 2.431757 3.791671 4.911282 6.169732 22 C 2.390661 1.401368 2.512920 3.749651 4.914860 23 H 3.379980 2.155681 2.728829 4.053646 5.009712 24 H 3.846908 3.405275 4.649731 5.843057 7.040367 25 C 3.810500 4.349267 5.831258 6.666258 8.034820 26 H 4.065068 4.862255 6.317528 6.964713 8.351224 27 H 4.298174 4.836514 6.297461 7.191955 8.537583 28 H 4.554989 4.861942 6.315930 7.231692 8.576206 29 H 2.137975 3.405184 4.654388 5.000705 6.355190 30 H 1.082662 2.156033 2.738200 2.708140 3.994704 6 7 8 9 10 6 C 0.000000 7 C 1.398913 0.000000 8 C 2.419812 1.382829 0.000000 9 H 3.390742 2.128245 1.082496 0.000000 10 H 2.137099 1.082500 2.148168 2.459103 0.000000 11 C 1.495086 2.492521 3.774061 4.620336 2.659227 12 O 2.360649 2.797459 4.179904 4.812938 2.460159 13 C 2.594471 3.866722 5.014083 5.960096 4.167151 14 H 2.885032 4.201850 5.213060 6.207332 4.636166 15 H 3.489056 4.622295 5.873239 6.749086 4.708787 16 H 2.887179 4.199525 5.211799 6.192070 4.625117 17 H 2.157476 3.388740 3.851164 4.932919 4.279110 18 H 3.391706 3.851642 3.386255 4.292543 4.933985 19 C 6.541762 6.171559 4.919416 5.010495 7.056570 20 C 7.157822 6.552431 5.199695 5.021607 7.313448 21 C 6.544809 5.746122 4.372224 4.010339 6.388208 22 C 5.187465 4.366468 3.000372 2.720772 5.030452 23 H 5.012271 4.004905 2.721537 2.196335 4.492576 24 H 7.287387 6.366430 5.015799 4.475986 6.883346 25 C 8.664280 8.036858 6.672872 6.412406 8.763485 26 H 9.124872 8.639312 7.311461 7.179853 9.443443 27 H 9.101918 8.409078 7.042934 6.696636 9.080237 28 H 9.126144 8.418253 7.048198 6.696675 9.082939 29 H 7.283105 7.043135 5.852846 6.014217 7.965980 30 H 5.007263 5.009588 4.060055 4.573009 6.018272 11 12 13 14 15 11 C 0.000000 12 O 1.216781 0.000000 13 C 1.516516 2.375901 0.000000 14 H 2.163989 3.098578 1.093080 0.000000 15 H 2.131036 2.480206 1.087828 1.779859 0.000000 16 H 2.162910 3.094597 1.093150 1.762183 1.779787 17 H 2.776704 3.983288 2.632568 2.412147 3.713375 18 H 4.670747 5.727142 4.983717 4.743774 6.071002 19 C 8.022325 8.803344 8.723276 8.614599 9.783096 20 C 8.652207 9.304792 9.513338 9.413372 10.543610 21 C 8.012201 8.532071 9.026972 8.960064 10.006044 22 C 6.642512 7.147392 7.698680 7.665356 8.657389 23 H 6.380063 6.730211 7.563068 7.557593 8.449589 24 H 8.716199 9.133347 9.811245 9.747705 10.753587 25 C 10.158596 10.801015 11.009414 10.891698 12.044552 26 H 10.616181 11.349125 11.345008 11.163628 12.405630 27 H 10.585334 11.179247 11.482027 11.456208 12.501878 28 H 10.610157 11.193894 11.519721 11.364106 12.536631 29 H 8.733460 9.583268 9.307668 9.176943 10.380925 30 H 6.404688 7.328479 6.900527 6.816079 7.972548 16 17 18 19 20 16 H 0.000000 17 H 2.426358 0.000000 18 H 4.763124 2.428656 0.000000 19 C 8.508613 6.346637 3.991666 0.000000 20 C 9.416722 7.279767 5.007858 1.395801 0.000000 21 C 9.068059 7.032344 5.000252 2.386305 1.395716 22 C 7.789624 5.841070 4.050524 2.762223 2.426632 23 H 7.789218 6.007353 4.566888 3.843911 3.394502 24 H 9.926480 7.942484 6.001193 3.374403 2.148164 25 C 10.891642 8.732512 6.405059 2.529640 1.506601 26 H 11.171959 8.940693 6.538235 2.697258 2.159521 27 H 11.313659 9.266317 6.989042 3.052755 2.156425 28 H 11.493047 9.313518 7.034072 3.389851 2.158994 29 H 8.995460 6.832778 4.450149 1.084856 2.148050 30 H 6.559629 4.444613 2.169452 2.130642 3.394294 21 22 23 24 25 21 C 0.000000 22 C 1.387684 0.000000 23 H 2.131411 1.082689 0.000000 24 H 1.084773 2.137785 2.437326 0.000000 25 C 2.530053 3.810802 4.660949 2.733605 0.000000 26 H 3.388889 4.554511 5.476863 3.710703 1.091653 27 H 3.056511 4.300539 5.117491 3.173642 1.094691 28 H 2.695123 4.063807 4.734208 2.490819 1.091639 29 H 3.374436 3.846991 4.928686 4.278593 2.732180 30 H 3.844554 3.380972 4.290413 4.929222 4.659478 26 27 28 29 30 26 H 0.000000 27 H 1.761582 0.000000 28 H 1.767765 1.761299 0.000000 29 H 2.497974 3.159158 3.714983 0.000000 30 H 4.742165 5.098160 5.483644 2.436608 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2374938 0.2021706 0.1874309 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.0870409798 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.47D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.93D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.003652 0.002470 0.004417 Rot= 0.999998 -0.001774 -0.000338 -0.000292 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458474490 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0043 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 -0.000093948 -0.002925345 0.000731170 2 6 0.000226272 0.005867496 -0.000944941 3 6 0.000570700 -0.005719619 -0.000274213 4 6 -0.000568797 0.002886462 0.000232083 5 6 0.000139895 0.000097816 0.000195481 6 6 0.000009067 -0.000106468 -0.000035646 7 6 0.000090238 -0.000096642 0.000072622 8 6 -0.000218792 -0.000030139 -0.000148311 9 1 -0.000276870 0.000377992 -0.000017551 10 1 -0.000003509 0.000049433 0.000004675 11 6 -0.000070254 0.000042283 -0.000043699 12 8 0.000042279 -0.000000750 0.000064290 13 6 -0.000006815 -0.000036927 -0.000008729 14 1 -0.000026177 0.000005951 0.000004565 15 1 -0.000028676 -0.000008981 0.000000264 16 1 0.000011734 0.000016187 -0.000013899 17 1 -0.000017101 -0.000003881 -0.000032827 18 1 -0.000129853 -0.000219230 -0.000173274 19 6 -0.000197379 -0.000155222 0.000007187 20 6 0.000069425 0.000142905 0.000002129 21 6 -0.000100770 0.000159099 -0.000151540 22 6 0.000244972 -0.000163276 0.000175994 23 1 0.000111373 -0.000339999 0.000260335 24 1 -0.000002498 -0.000041204 0.000029197 25 6 -0.000081366 0.000089317 0.000003148 26 1 0.000006569 -0.000036428 0.000041601 27 1 -0.000010079 -0.000041110 -0.000004544 28 1 0.000019315 -0.000045599 -0.000011755 29 1 0.000059977 0.000035310 0.000020277 30 1 0.000231068 0.000200570 0.000015914 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867496 RMS 0.000985400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229134 RMS 0.000319183 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 3 out of 31 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= -4.18D-04 DEPred=-5.50D-04 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 9.6379D-01 8.3204D-01 Trust test= 7.60D-01 RLast= 2.77D-01 DXMaxT set to 8.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00148 0.00470 0.01460 0.01608 Eigenvalues --- 0.01713 0.01876 0.01984 0.02097 0.02121 Eigenvalues --- 0.02146 0.02173 0.02178 0.02186 0.02192 Eigenvalues --- 0.02201 0.02205 0.02228 0.02262 0.02381 Eigenvalues --- 0.02558 0.03554 0.06797 0.07080 0.07171 Eigenvalues --- 0.07182 0.13212 0.14907 0.15980 0.15987 Eigenvalues --- 0.15992 0.15994 0.15999 0.16001 0.16005 Eigenvalues --- 0.16011 0.16025 0.16097 0.16208 0.16518 Eigenvalues --- 0.21997 0.22014 0.22947 0.23112 0.24001 Eigenvalues --- 0.24474 0.24771 0.24958 0.25011 0.25094 Eigenvalues --- 0.26209 0.30898 0.31681 0.32690 0.34250 Eigenvalues --- 0.34324 0.34409 0.34527 0.34699 0.34905 Eigenvalues --- 0.35055 0.35232 0.35373 0.35406 0.35587 Eigenvalues --- 0.35595 0.35656 0.35679 0.37519 0.40961 Eigenvalues --- 0.41990 0.42246 0.44313 0.45287 0.45613 Eigenvalues --- 0.45791 0.46116 0.46498 0.47662 0.48001 Eigenvalues --- 0.49825 0.54309 0.956711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.13903667D-05 EMin= 5.17434135D-05 Quartic linear search produced a step of -0.16282. Iteration 1 RMS(Cart)= 0.01037971 RMS(Int)= 0.00005259 Iteration 2 RMS(Cart)= 0.00008295 RMS(Int)= 0.00002938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002938 Iteration 1 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000392 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000427 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64778 -0.00027 0.00036 -0.00055 -0.00020 2.64758 R2 2.62210 0.00014 -0.00005 0.00025 0.00020 2.62230 R3 2.04593 0.00013 -0.00017 0.00030 0.00013 2.04607 R4 2.80100 -0.00053 0.00099 -0.00141 -0.00042 2.80058 R5 2.64820 -0.00030 0.00026 -0.00064 -0.00040 2.64780 R6 2.64883 -0.00033 0.00031 -0.00062 -0.00032 2.64850 R7 2.65530 -0.00028 0.00027 -0.00056 -0.00030 2.65500 R8 2.62080 0.00016 -0.00004 0.00032 0.00028 2.62107 R9 2.04519 0.00012 -0.00020 0.00031 0.00011 2.04530 R10 2.64100 0.00012 -0.00007 0.00018 0.00012 2.64112 R11 2.04576 0.00000 0.00005 -0.00004 0.00001 2.04577 R12 2.64356 0.00009 -0.00007 0.00010 0.00004 2.64361 R13 2.82530 -0.00006 -0.00019 0.00005 -0.00014 2.82516 R14 2.61317 0.00007 -0.00008 0.00026 0.00019 2.61336 R15 2.04563 -0.00000 0.00002 -0.00004 -0.00002 2.04561 R16 2.04562 0.00015 -0.00026 0.00035 0.00009 2.04571 R17 2.29938 0.00006 0.00009 -0.00008 0.00000 2.29939 R18 2.86580 -0.00004 0.00004 -0.00021 -0.00017 2.86563 R19 2.06562 0.00000 0.00006 -0.00004 0.00002 2.06564 R20 2.05570 -0.00002 -0.00001 -0.00003 -0.00004 2.05566 R21 2.06575 0.00000 0.00004 -0.00006 -0.00002 2.06574 R22 2.63768 0.00016 -0.00001 0.00023 0.00023 2.63791 R23 2.05008 -0.00003 0.00006 -0.00011 -0.00005 2.05003 R24 2.63752 0.00006 -0.00005 -0.00004 -0.00007 2.63745 R25 2.84706 0.00004 -0.00007 0.00017 0.00010 2.84716 R26 2.62234 0.00010 -0.00006 0.00034 0.00029 2.62263 R27 2.04992 0.00000 0.00005 -0.00004 0.00001 2.04993 R28 2.04599 0.00016 -0.00024 0.00035 0.00011 2.04609 R29 2.06293 -0.00005 0.00004 -0.00010 -0.00006 2.06286 R30 2.06867 0.00004 0.00010 -0.00005 0.00005 2.06871 R31 2.06290 -0.00005 0.00004 -0.00017 -0.00013 2.06277 A1 2.11810 -0.00026 0.00056 -0.00097 -0.00043 2.11767 A2 2.09293 -0.00002 0.00099 -0.00123 -0.00024 2.09269 A3 2.07145 0.00029 -0.00147 0.00238 0.00091 2.07237 A4 2.12244 -0.00002 0.00044 -0.00068 -0.00009 2.12236 A5 2.04357 0.00048 -0.00101 0.00163 0.00073 2.04430 A6 2.11588 -0.00041 0.00072 -0.00090 -0.00003 2.11585 A7 2.12001 -0.00002 0.00045 -0.00078 -0.00017 2.11983 A8 2.11459 -0.00044 0.00068 -0.00102 -0.00019 2.11440 A9 2.04770 0.00050 -0.00108 0.00173 0.00076 2.04846 A10 2.11771 -0.00027 0.00058 -0.00102 -0.00046 2.11725 A11 2.09181 -0.00001 0.00096 -0.00118 -0.00021 2.09159 A12 2.07289 0.00029 -0.00146 0.00238 0.00093 2.07382 A13 2.10973 -0.00004 0.00019 -0.00021 -0.00001 2.10972 A14 2.07268 -0.00002 -0.00028 0.00014 -0.00014 2.07253 A15 2.10075 0.00006 0.00009 0.00007 0.00016 2.10090 A16 2.06227 0.00010 -0.00046 0.00068 0.00024 2.06252 A17 2.14601 -0.00009 0.00022 -0.00045 -0.00024 2.14577 A18 2.07488 -0.00001 0.00024 -0.00023 0.00001 2.07489 A19 2.10994 -0.00011 0.00018 -0.00040 -0.00021 2.10974 A20 2.06569 0.00006 0.00009 0.00008 0.00016 2.06585 A21 2.10744 0.00006 -0.00025 0.00035 0.00009 2.10753 A22 2.11879 -0.00016 0.00061 -0.00080 -0.00021 2.11858 A23 2.08923 -0.00012 0.00086 -0.00119 -0.00033 2.08890 A24 2.07464 0.00029 -0.00144 0.00215 0.00071 2.07536 A25 2.10638 0.00010 0.00005 0.00033 0.00038 2.10676 A26 2.07637 -0.00009 -0.00008 -0.00033 -0.00040 2.07597 A27 2.10043 -0.00001 0.00003 -0.00001 0.00002 2.10045 A28 1.93734 -0.00004 -0.00013 -0.00021 -0.00035 1.93700 A29 1.89727 -0.00003 -0.00003 -0.00002 -0.00005 1.89721 A30 1.93576 0.00004 0.00014 0.00008 0.00023 1.93599 A31 1.90929 0.00003 -0.00001 0.00006 0.00005 1.90934 A32 1.87485 -0.00000 -0.00000 -0.00001 -0.00001 1.87484 A33 1.90908 0.00000 0.00004 0.00010 0.00014 1.90922 A34 2.11798 -0.00002 0.00015 -0.00010 0.00005 2.11803 A35 2.08042 -0.00004 -0.00030 0.00005 -0.00025 2.08017 A36 2.08478 0.00007 0.00015 0.00005 0.00019 2.08497 A37 2.05049 0.00006 -0.00040 0.00049 0.00011 2.05060 A38 2.11596 0.00001 0.00022 -0.00028 -0.00007 2.11589 A39 2.11665 -0.00008 0.00015 -0.00022 -0.00008 2.11657 A40 2.11782 -0.00008 0.00015 -0.00023 -0.00008 2.11774 A41 2.08520 0.00006 0.00012 0.00002 0.00014 2.08534 A42 2.08003 0.00002 -0.00026 0.00025 -0.00001 2.08003 A43 2.11810 -0.00016 0.00059 -0.00079 -0.00022 2.11787 A44 2.09199 -0.00010 0.00089 -0.00115 -0.00026 2.09173 A45 2.07248 0.00027 -0.00144 0.00208 0.00065 2.07312 A46 1.94487 -0.00001 -0.00002 -0.00005 -0.00007 1.94480 A47 1.93728 -0.00001 -0.00008 0.00002 -0.00006 1.93722 A48 1.94414 0.00002 0.00003 0.00014 0.00016 1.94431 A49 1.87378 -0.00001 -0.00003 -0.00016 -0.00019 1.87359 A50 1.88721 0.00002 0.00010 -0.00005 0.00005 1.88726 A51 1.87336 -0.00000 0.00001 0.00009 0.00010 1.87346 D1 -3.11294 -0.00055 -0.00716 -0.00026 -0.00745 -3.12039 D2 -0.02532 0.00053 0.00638 0.00099 0.00739 -0.01793 D3 0.06942 -0.00075 -0.00976 -0.00539 -0.01517 0.05425 D4 -3.12615 0.00033 0.00378 -0.00414 -0.00032 -3.12647 D5 0.00951 -0.00021 -0.00276 0.00055 -0.00221 0.00730 D6 -3.12734 -0.00019 -0.00260 -0.00048 -0.00308 -3.13042 D7 3.11083 -0.00002 -0.00016 0.00554 0.00539 3.11622 D8 -0.02602 -0.00000 0.00000 0.00451 0.00452 -0.02150 D9 0.41888 0.00223 -0.00000 0.00000 -0.00001 0.41888 D10 -2.67616 0.00113 -0.01363 0.00158 -0.01202 -2.68817 D11 -2.66651 0.00108 -0.01413 -0.00138 -0.01548 -2.68199 D12 0.52163 -0.00003 -0.02776 0.00021 -0.02749 0.49414 D13 0.02411 -0.00055 -0.00634 -0.00208 -0.00844 0.01566 D14 -3.07908 -0.00063 -0.00731 -0.00660 -0.01393 -3.09301 D15 3.11194 0.00054 0.00715 -0.00083 0.00634 3.11828 D16 0.00876 0.00046 0.00619 -0.00536 0.00085 0.00961 D17 -3.11719 -0.00054 -0.00693 0.00142 -0.00554 -3.12273 D18 0.06732 -0.00073 -0.00941 -0.00376 -0.01318 0.05413 D19 -0.02044 0.00050 0.00616 -0.00017 0.00601 -0.01442 D20 -3.11912 0.00031 0.00368 -0.00535 -0.00163 -3.12075 D21 3.11904 0.00053 0.00675 -0.00182 0.00495 3.12399 D22 0.01241 0.00042 0.00567 -0.00726 -0.00156 0.01085 D23 0.02214 -0.00051 -0.00630 -0.00024 -0.00656 0.01557 D24 -3.08449 -0.00062 -0.00738 -0.00568 -0.01308 -3.09756 D25 0.00705 -0.00020 -0.00245 0.00057 -0.00188 0.00517 D26 -3.12659 -0.00018 -0.00233 0.00003 -0.00230 -3.12889 D27 3.10619 -0.00002 0.00004 0.00561 0.00566 3.11185 D28 -0.02745 0.00001 0.00016 0.00507 0.00524 -0.02221 D29 0.00536 -0.00012 -0.00137 -0.00055 -0.00192 0.00345 D30 3.14116 0.00002 0.00019 0.00042 0.00061 -3.14142 D31 3.13888 -0.00014 -0.00149 -0.00000 -0.00149 3.13739 D32 -0.00852 -0.00001 0.00006 0.00097 0.00104 -0.00748 D33 -0.00369 0.00011 0.00123 0.00014 0.00137 -0.00232 D34 3.12214 0.00024 0.00290 0.00214 0.00504 3.12717 D35 -3.13972 -0.00002 -0.00026 -0.00079 -0.00105 -3.14077 D36 -0.01390 0.00012 0.00141 0.00121 0.00262 -0.01128 D37 -3.14144 -0.00006 -0.00070 0.00064 -0.00005 -3.14149 D38 -0.00052 -0.00006 -0.00059 0.00081 0.00022 -0.00030 D39 -0.00568 0.00007 0.00086 0.00163 0.00249 -0.00319 D40 3.13524 0.00008 0.00097 0.00179 0.00276 3.13799 D41 -0.01044 0.00022 0.00271 0.00028 0.00298 -0.00746 D42 3.09647 0.00032 0.00382 0.00560 0.00943 3.10590 D43 -3.13588 0.00008 0.00101 -0.00177 -0.00077 -3.13666 D44 -0.02898 0.00018 0.00211 0.00355 0.00567 -0.02331 D45 1.03704 0.00001 0.00070 0.00032 0.00102 1.03806 D46 3.13781 -0.00001 0.00059 0.00025 0.00084 3.13865 D47 -1.04583 0.00001 0.00070 0.00042 0.00112 -1.04472 D48 -2.10522 0.00001 0.00081 0.00048 0.00129 -2.10393 D49 -0.00445 -0.00000 0.00070 0.00041 0.00111 -0.00335 D50 2.09509 0.00001 0.00081 0.00058 0.00139 2.09647 D51 0.00829 -0.00012 -0.00114 -0.00104 -0.00218 0.00611 D52 -3.11923 0.00001 0.00022 0.00015 0.00037 -3.11886 D53 -3.13805 -0.00013 -0.00131 -0.00000 -0.00130 -3.13936 D54 0.01761 0.00000 0.00006 0.00118 0.00125 0.01886 D55 -0.00951 0.00009 0.00118 -0.00006 0.00112 -0.00838 D56 3.11435 0.00025 0.00284 0.00262 0.00545 3.11980 D57 3.11801 -0.00004 -0.00018 -0.00125 -0.00143 3.11658 D58 -0.04132 0.00012 0.00147 0.00143 0.00290 -0.03842 D59 -0.52815 -0.00005 -0.00063 -0.00641 -0.00704 -0.53518 D60 1.55934 -0.00008 -0.00074 -0.00663 -0.00736 1.55199 D61 -2.63736 -0.00008 -0.00076 -0.00641 -0.00716 -2.64453 D62 2.62805 0.00008 0.00080 -0.00519 -0.00439 2.62366 D63 -1.56765 0.00006 0.00069 -0.00540 -0.00471 -1.57236 D64 0.51883 0.00006 0.00067 -0.00519 -0.00452 0.51432 D65 -0.00705 0.00026 0.00268 0.00168 0.00435 -0.00269 D66 3.09656 0.00033 0.00368 0.00608 0.00976 3.10632 D67 -3.13095 0.00011 0.00103 -0.00099 0.00003 -3.13092 D68 -0.02735 0.00017 0.00203 0.00341 0.00545 -0.02190 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.048871 0.001800 NO RMS Displacement 0.010357 0.001200 NO Predicted change in Energy=-2.879927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029888 -0.319656 0.033153 2 6 0 -0.003192 -0.029038 1.403459 3 6 0 1.264320 -0.022443 2.171380 4 6 0 2.499035 0.189757 1.543105 5 6 0 3.685486 0.173310 2.261344 6 6 0 3.686803 -0.062514 3.638927 7 6 0 2.459420 -0.285522 4.272032 8 6 0 1.277436 -0.270122 3.554281 9 1 0 0.349109 -0.479692 4.070222 10 1 0 2.458056 -0.481967 5.336548 11 6 0 4.937283 -0.090228 4.457825 12 8 0 4.891168 -0.299629 5.655568 13 6 0 6.268945 0.146644 3.772174 14 1 0 6.291403 1.126763 3.288743 15 1 0 7.059433 0.093271 4.517564 16 1 0 6.448581 -0.604184 2.998259 17 1 0 4.614669 0.354017 1.736048 18 1 0 2.534016 0.403253 0.482619 19 6 0 -1.216672 -0.299908 -0.685705 20 6 0 -2.430705 0.018664 -0.074773 21 6 0 -2.406067 0.324532 1.286753 22 6 0 -1.221757 0.303355 2.009972 23 1 0 -1.245045 0.579812 3.056571 24 1 0 -3.327967 0.596606 1.789563 25 6 0 -3.721760 0.011024 -0.851383 26 1 0 -3.558710 0.272015 -1.898729 27 1 0 -4.186212 -0.980061 -0.830425 28 1 0 -4.442070 0.716797 -0.433581 29 1 0 -1.198619 -0.540812 -1.743294 30 1 0 0.883810 -0.595727 -0.477972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401039 0.000000 3 C 2.517007 1.482003 0.000000 4 C 2.989131 2.515654 1.401528 0.000000 5 C 4.360258 3.792527 2.430732 1.387013 0.000000 6 C 5.184739 4.314453 2.832618 2.422169 1.397623 7 C 4.915884 3.789321 2.431094 2.770290 2.399298 8 C 3.756314 2.514789 1.404968 2.397629 2.768939 9 H 4.057977 2.727422 2.156917 3.384770 3.850956 10 H 5.860222 4.661767 3.413862 3.852675 3.375329 11 C 6.656060 5.808716 4.327018 3.810385 2.541845 12 O 7.471863 6.489099 5.036906 4.782693 3.632918 13 C 7.339823 6.706816 5.257129 4.379820 2.992921 14 H 7.256012 6.671738 5.276432 4.278701 2.958956 15 H 8.398745 7.719668 6.253103 5.445544 4.059612 16 H 7.130454 6.670799 5.281923 4.283308 2.963484 17 H 4.992554 4.645642 3.399423 2.130755 1.082577 18 H 2.701521 2.733541 2.155286 1.082328 2.131343 19 C 1.387661 2.431154 3.794106 4.360487 5.739355 20 C 2.426939 2.842581 4.324362 5.191256 6.548981 21 C 2.762737 2.431551 3.791398 4.913645 6.170877 22 C 2.390922 1.401158 2.512524 3.751688 4.915398 23 H 3.380341 2.155383 2.728221 4.057199 5.010765 24 H 3.847316 3.405089 4.649528 5.846386 7.042037 25 C 3.810731 4.348984 5.830884 6.668119 8.036336 26 H 4.066304 4.861768 6.317761 6.967730 8.354300 27 H 4.296153 4.836562 6.295725 7.189899 8.535392 28 H 4.556252 4.861546 6.316264 7.236298 8.579929 29 H 2.137898 3.404852 4.653971 5.000680 6.356224 30 H 1.082731 2.155851 2.737244 2.703829 3.993076 6 7 8 9 10 6 C 0.000000 7 C 1.398936 0.000000 8 C 2.419776 1.382928 0.000000 9 H 3.391202 2.128812 1.082545 0.000000 10 H 2.137212 1.082490 2.148305 2.459927 0.000000 11 C 1.495012 2.492481 3.774021 4.620958 2.659357 12 O 2.360838 2.797814 4.180351 4.814150 2.460702 13 C 2.594024 3.866407 5.013615 5.960334 4.167169 14 H 2.884606 4.200654 5.211685 6.205019 4.634227 15 H 3.488682 4.622108 5.872943 6.749581 4.708960 16 H 2.886396 4.199697 5.211670 6.194204 4.626751 17 H 2.157634 3.389001 3.851318 4.933401 4.279422 18 H 3.392365 3.852224 3.386375 4.292354 4.934573 19 C 6.542390 6.171954 4.919242 5.010273 7.057216 20 C 7.156959 6.549853 5.196512 5.015647 7.309788 21 C 6.542598 5.740821 4.366176 3.998184 6.380515 22 C 5.184720 4.360592 2.993281 2.706550 5.022336 23 H 5.007479 3.993646 2.707954 2.165956 4.476452 24 H 7.284338 6.358825 5.007513 4.458780 6.871862 25 C 8.663434 8.033947 6.669399 6.405855 8.759204 26 H 9.125513 8.637536 7.308730 7.173875 9.440296 27 H 9.099525 8.407251 7.041385 6.695957 9.078873 28 H 9.125307 8.412967 7.042003 6.683654 9.074314 29 H 7.284533 7.044897 5.853924 6.016325 7.968619 30 H 5.008986 5.014112 4.064483 4.580987 6.024934 11 12 13 14 15 11 C 0.000000 12 O 1.216784 0.000000 13 C 1.516427 2.375837 0.000000 14 H 2.163668 3.097920 1.093089 0.000000 15 H 2.130906 2.480079 1.087808 1.779881 0.000000 16 H 2.162986 3.095090 1.093140 1.762175 1.779852 17 H 2.776599 3.983257 2.631623 2.412350 3.712370 18 H 4.671347 5.727967 4.983645 4.745077 6.070937 19 C 8.023156 8.804399 8.723907 8.614106 9.783788 20 C 8.651217 9.303114 9.513112 9.413622 10.543142 21 C 8.009527 8.527940 9.025785 8.960888 10.004365 22 C 6.639327 7.142955 7.696787 7.665561 8.655071 23 H 6.374453 6.721704 7.560408 7.559835 8.446039 24 H 8.712389 9.127070 9.809890 9.749917 10.751438 25 C 10.157606 10.799048 11.009535 10.892610 12.044355 26 H 10.616915 11.348771 11.347143 11.165356 12.407486 27 H 10.582794 11.177204 11.478836 11.453674 12.498702 28 H 10.608931 11.190183 11.521254 11.367991 12.537432 29 H 8.735342 9.585762 9.309001 9.176199 10.382477 30 H 6.406892 7.332592 6.900328 6.811547 7.972981 16 17 18 19 20 16 H 0.000000 17 H 2.423749 0.000000 18 H 4.761008 2.429533 0.000000 19 C 8.510011 6.347996 3.990874 0.000000 20 C 9.416644 7.282090 5.010693 1.395923 0.000000 21 C 9.066232 7.035160 5.005721 2.386456 1.395677 22 C 7.786811 5.843071 4.055689 2.762358 2.426678 23 H 7.784416 6.010908 4.575773 3.844391 3.394995 24 H 9.923897 7.946520 6.009021 3.374648 2.148218 25 C 10.891927 8.735473 6.408442 2.529741 1.506653 26 H 11.175602 8.945527 6.542885 2.698826 2.159490 27 H 11.309240 9.264019 6.985635 3.049871 2.156447 28 H 11.494730 9.320055 7.042976 3.391231 2.159102 29 H 8.998112 6.833803 4.447303 1.084830 2.148258 30 H 6.561321 4.441082 2.154965 2.131358 3.395005 21 22 23 24 25 21 C 0.000000 22 C 1.387835 0.000000 23 H 2.131994 1.082747 0.000000 24 H 1.084777 2.137919 2.438064 0.000000 25 C 2.530012 3.810882 4.661517 2.733601 0.000000 26 H 3.388013 4.554149 5.477479 3.709730 1.091620 27 H 3.058319 4.301511 5.117851 3.175972 1.094716 28 H 2.694203 4.063534 4.735071 2.489587 1.091568 29 H 3.374601 3.847097 4.929164 4.278892 2.732447 30 H 3.845051 3.381069 4.290327 4.929750 4.660349 26 27 28 29 30 26 H 0.000000 27 H 1.761456 0.000000 28 H 1.767714 1.761328 0.000000 29 H 2.500975 3.154676 3.717110 0.000000 30 H 4.744208 5.096769 5.485407 2.437328 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2373881 0.2022676 0.1874246 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1605514993 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.45D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.68D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000690 -0.000008 -0.001030 Rot= 1.000000 0.000266 0.000065 0.000105 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458502693 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0043 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 -0.000150145 -0.002037570 0.000502339 2 6 0.000086357 0.004240507 -0.000613377 3 6 0.000387363 -0.004278948 -0.000160715 4 6 -0.000321588 0.002067086 0.000252423 5 6 0.000031735 0.000030175 0.000053862 6 6 0.000008160 -0.000033465 -0.000023866 7 6 -0.000070732 0.000022694 -0.000002741 8 6 -0.000013640 0.000036341 -0.000005164 9 1 0.000002446 0.000008726 -0.000000513 10 1 0.000013508 -0.000011606 -0.000003503 11 6 -0.000048891 0.000027678 -0.000083939 12 8 -0.000002139 -0.000009455 0.000064784 13 6 0.000032134 -0.000018211 -0.000004926 14 1 -0.000004987 0.000004781 0.000004650 15 1 -0.000008254 -0.000006979 -0.000001888 16 1 0.000016017 0.000011961 -0.000004328 17 1 -0.000017136 -0.000003835 -0.000005331 18 1 -0.000014343 0.000033910 -0.000013964 19 6 -0.000063498 -0.000040104 0.000008905 20 6 0.000089354 0.000026170 -0.000009679 21 6 -0.000004225 0.000005014 0.000017922 22 6 0.000042519 -0.000063411 0.000019880 23 1 -0.000012947 0.000007514 -0.000004019 24 1 0.000006745 0.000010929 0.000001392 25 6 -0.000038483 0.000064625 -0.000008751 26 1 0.000002670 -0.000019766 0.000009584 27 1 -0.000000934 -0.000029388 0.000001916 28 1 0.000012590 -0.000020242 0.000001069 29 1 0.000020793 0.000005910 0.000004593 30 1 0.000019552 -0.000031042 0.000003387 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278948 RMS 0.000713215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002008407 RMS 0.000257497 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 3 out of 31 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= -2.82D-05 DEPred=-2.88D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 1.3993D+00 1.6472D-01 Trust test= 9.79D-01 RLast= 5.49D-02 DXMaxT set to 8.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00148 0.00469 0.01511 0.01597 Eigenvalues --- 0.01711 0.01904 0.01984 0.02081 0.02123 Eigenvalues --- 0.02146 0.02164 0.02179 0.02184 0.02191 Eigenvalues --- 0.02200 0.02205 0.02225 0.02255 0.02427 Eigenvalues --- 0.02560 0.03553 0.06797 0.07079 0.07171 Eigenvalues --- 0.07183 0.13136 0.14903 0.15976 0.15991 Eigenvalues --- 0.15993 0.15995 0.16000 0.16001 0.16005 Eigenvalues --- 0.16012 0.16022 0.16098 0.16210 0.16513 Eigenvalues --- 0.21996 0.22010 0.22948 0.23109 0.24004 Eigenvalues --- 0.24334 0.24713 0.24960 0.25006 0.25013 Eigenvalues --- 0.26161 0.30912 0.31681 0.32690 0.34250 Eigenvalues --- 0.34325 0.34409 0.34523 0.34690 0.34934 Eigenvalues --- 0.35056 0.35240 0.35372 0.35405 0.35587 Eigenvalues --- 0.35595 0.35656 0.35678 0.37581 0.41003 Eigenvalues --- 0.41984 0.42248 0.44332 0.45257 0.45603 Eigenvalues --- 0.45769 0.46116 0.46477 0.47153 0.47979 Eigenvalues --- 0.49808 0.54272 0.956611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.18D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41353 0.41267 0.40678 0.40592 0.40547 D62 A38 A39 A49 A51 1 0.40461 0.00689 -0.00679 0.00595 -0.00550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.56443031D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00495 -0.00495 Iteration 1 RMS(Cart)= 0.00101327 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64758 -0.00009 -0.00000 -0.00014 -0.00014 2.64744 R2 2.62230 -0.00000 0.00000 0.00001 0.00001 2.62231 R3 2.04607 0.00002 0.00000 0.00002 0.00002 2.04608 R4 2.80058 0.00002 -0.00000 0.00016 0.00016 2.80074 R5 2.64780 -0.00006 -0.00000 -0.00011 -0.00011 2.64769 R6 2.64850 -0.00011 -0.00000 -0.00018 -0.00019 2.64832 R7 2.65500 -0.00006 -0.00000 -0.00009 -0.00010 2.65491 R8 2.62107 0.00001 0.00000 0.00004 0.00004 2.62111 R9 2.04530 0.00002 0.00000 0.00001 0.00001 2.04531 R10 2.64112 -0.00001 0.00000 -0.00006 -0.00006 2.64107 R11 2.04577 -0.00001 0.00000 -0.00004 -0.00004 2.04574 R12 2.64361 0.00003 0.00000 0.00005 0.00005 2.64366 R13 2.82516 -0.00003 -0.00000 -0.00005 -0.00005 2.82511 R14 2.61336 -0.00005 0.00000 -0.00011 -0.00011 2.61325 R15 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R16 2.04571 -0.00000 0.00000 -0.00001 -0.00001 2.04570 R17 2.29939 0.00007 0.00000 0.00005 0.00005 2.29943 R18 2.86563 0.00003 -0.00000 0.00010 0.00010 2.86573 R19 2.06564 0.00000 0.00000 0.00004 0.00004 2.06568 R20 2.05566 -0.00001 -0.00000 -0.00002 -0.00002 2.05564 R21 2.06574 -0.00000 -0.00000 -0.00004 -0.00004 2.06570 R22 2.63791 -0.00001 0.00000 -0.00005 -0.00005 2.63786 R23 2.05003 -0.00001 -0.00000 -0.00001 -0.00001 2.05002 R24 2.63745 0.00002 -0.00000 0.00003 0.00003 2.63747 R25 2.84716 0.00002 0.00000 0.00005 0.00005 2.84721 R26 2.62263 -0.00003 0.00000 -0.00007 -0.00007 2.62256 R27 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R28 2.04609 -0.00000 0.00000 -0.00001 -0.00000 2.04609 R29 2.06286 -0.00001 -0.00000 -0.00004 -0.00004 2.06282 R30 2.06871 0.00003 0.00000 0.00007 0.00007 2.06878 R31 2.06277 -0.00002 -0.00000 -0.00004 -0.00004 2.06272 A1 2.11767 -0.00005 -0.00000 -0.00016 -0.00016 2.11751 A2 2.09269 0.00002 -0.00000 0.00005 0.00004 2.09274 A3 2.07237 0.00003 0.00000 0.00008 0.00009 2.07245 A4 2.12236 -0.00015 -0.00000 -0.00038 -0.00038 2.12198 A5 2.04430 0.00012 0.00000 0.00029 0.00029 2.04459 A6 2.11585 0.00006 -0.00000 0.00009 0.00009 2.11594 A7 2.11983 -0.00014 -0.00000 -0.00030 -0.00030 2.11953 A8 2.11440 0.00004 -0.00000 0.00001 0.00001 2.11441 A9 2.04846 0.00012 0.00000 0.00031 0.00031 2.04877 A10 2.11725 -0.00005 -0.00000 -0.00017 -0.00017 2.11708 A11 2.09159 0.00002 -0.00000 0.00004 0.00004 2.09163 A12 2.07382 0.00004 0.00000 0.00010 0.00011 2.07392 A13 2.10972 -0.00002 -0.00000 -0.00005 -0.00005 2.10967 A14 2.07253 -0.00000 -0.00000 -0.00004 -0.00005 2.07249 A15 2.10090 0.00002 0.00000 0.00010 0.00010 2.10101 A16 2.06252 0.00003 0.00000 0.00012 0.00012 2.06264 A17 2.14577 -0.00001 -0.00000 -0.00002 -0.00002 2.14575 A18 2.07489 -0.00002 0.00000 -0.00010 -0.00010 2.07479 A19 2.10974 -0.00002 -0.00000 -0.00005 -0.00005 2.10969 A20 2.06585 -0.00000 0.00000 -0.00007 -0.00007 2.06579 A21 2.10753 0.00002 0.00000 0.00011 0.00011 2.10765 A22 2.11858 -0.00005 -0.00000 -0.00015 -0.00015 2.11843 A23 2.08890 0.00002 -0.00000 0.00003 0.00003 2.08893 A24 2.07536 0.00003 0.00000 0.00011 0.00011 2.07547 A25 2.10676 -0.00002 0.00000 -0.00007 -0.00007 2.10669 A26 2.07597 0.00004 -0.00000 0.00013 0.00012 2.07609 A27 2.10045 -0.00002 0.00000 -0.00005 -0.00005 2.10040 A28 1.93700 -0.00001 -0.00000 -0.00033 -0.00033 1.93667 A29 1.89721 -0.00001 -0.00000 -0.00006 -0.00006 1.89715 A30 1.93599 0.00003 0.00000 0.00044 0.00044 1.93643 A31 1.90934 0.00001 0.00000 -0.00009 -0.00009 1.90925 A32 1.87484 -0.00001 -0.00000 -0.00001 -0.00001 1.87483 A33 1.90922 -0.00001 0.00000 0.00004 0.00004 1.90927 A34 2.11803 -0.00002 0.00000 -0.00006 -0.00006 2.11797 A35 2.08017 -0.00001 -0.00000 -0.00006 -0.00006 2.08011 A36 2.08497 0.00003 0.00000 0.00012 0.00013 2.08510 A37 2.05060 0.00003 0.00000 0.00013 0.00013 2.05073 A38 2.11589 0.00000 -0.00000 0.00002 0.00002 2.11591 A39 2.11657 -0.00004 -0.00000 -0.00016 -0.00016 2.11641 A40 2.11774 -0.00002 -0.00000 -0.00005 -0.00006 2.11769 A41 2.08534 0.00002 0.00000 0.00006 0.00006 2.08540 A42 2.08003 0.00000 -0.00000 -0.00000 -0.00000 2.08002 A43 2.11787 -0.00005 -0.00000 -0.00015 -0.00015 2.11773 A44 2.09173 0.00004 -0.00000 0.00012 0.00012 2.09185 A45 2.07312 0.00002 0.00000 0.00001 0.00002 2.07314 A46 1.94480 0.00000 -0.00000 0.00003 0.00003 1.94483 A47 1.93722 -0.00002 -0.00000 -0.00018 -0.00018 1.93704 A48 1.94431 0.00000 0.00000 0.00004 0.00004 1.94435 A49 1.87359 -0.00000 -0.00000 -0.00003 -0.00003 1.87356 A50 1.88726 0.00001 0.00000 0.00015 0.00015 1.88741 A51 1.87346 0.00001 0.00000 -0.00001 -0.00001 1.87345 D1 -3.12039 -0.00042 -0.00004 -0.00024 -0.00028 -3.12067 D2 -0.01793 0.00034 0.00004 -0.00013 -0.00009 -0.01802 D3 0.05425 -0.00044 -0.00008 0.00076 0.00069 0.05494 D4 -3.12647 0.00032 -0.00000 0.00088 0.00088 -3.12560 D5 0.00730 -0.00014 -0.00001 0.00063 0.00062 0.00793 D6 -3.13042 -0.00010 -0.00002 0.00030 0.00029 -3.13014 D7 3.11622 -0.00011 0.00003 -0.00036 -0.00033 3.11589 D8 -0.02150 -0.00007 0.00002 -0.00070 -0.00067 -0.02218 D9 0.41888 0.00201 -0.00000 0.00000 0.00000 0.41888 D10 -2.68817 0.00121 -0.00006 -0.00061 -0.00067 -2.68884 D11 -2.68199 0.00122 -0.00008 -0.00012 -0.00020 -2.68219 D12 0.49414 0.00042 -0.00014 -0.00073 -0.00087 0.49328 D13 0.01566 -0.00036 -0.00004 -0.00041 -0.00045 0.01522 D14 -3.09301 -0.00029 -0.00007 0.00011 0.00004 -3.09297 D15 3.11828 0.00039 0.00003 -0.00031 -0.00027 3.11801 D16 0.00961 0.00046 0.00000 0.00021 0.00022 0.00983 D17 -3.12273 -0.00041 -0.00003 -0.00029 -0.00032 -3.12305 D18 0.05413 -0.00044 -0.00007 0.00060 0.00053 0.05466 D19 -0.01442 0.00035 0.00003 0.00029 0.00032 -0.01410 D20 -3.12075 0.00032 -0.00001 0.00118 0.00117 -3.11958 D21 3.12399 0.00040 0.00002 -0.00010 -0.00008 3.12391 D22 0.01085 0.00045 -0.00001 0.00024 0.00023 0.01108 D23 0.01557 -0.00036 -0.00003 -0.00068 -0.00071 0.01486 D24 -3.09756 -0.00031 -0.00006 -0.00033 -0.00040 -3.09796 D25 0.00517 -0.00014 -0.00001 0.00044 0.00044 0.00561 D26 -3.12889 -0.00010 -0.00001 0.00015 0.00014 -3.12875 D27 3.11185 -0.00011 0.00003 -0.00044 -0.00041 3.11144 D28 -0.02221 -0.00007 0.00003 -0.00073 -0.00070 -0.02291 D29 0.00345 -0.00008 -0.00001 -0.00079 -0.00080 0.00265 D30 -3.14142 -0.00000 0.00000 -0.00024 -0.00024 3.14153 D31 3.13739 -0.00012 -0.00001 -0.00049 -0.00050 3.13689 D32 -0.00748 -0.00004 0.00001 0.00005 0.00006 -0.00742 D33 -0.00232 0.00007 0.00001 0.00040 0.00041 -0.00191 D34 3.12717 0.00011 0.00002 0.00014 0.00016 3.12734 D35 -3.14077 -0.00001 -0.00001 -0.00012 -0.00013 -3.14090 D36 -0.01128 0.00004 0.00001 -0.00039 -0.00037 -0.01165 D37 -3.14149 -0.00003 -0.00000 0.00016 0.00016 -3.14133 D38 -0.00030 -0.00003 0.00000 0.00039 0.00039 0.00009 D39 -0.00319 0.00004 0.00001 0.00071 0.00072 -0.00247 D40 3.13799 0.00005 0.00001 0.00094 0.00096 3.13895 D41 -0.00746 0.00016 0.00001 0.00034 0.00036 -0.00710 D42 3.10590 0.00010 0.00005 -0.00000 0.00005 3.10594 D43 -3.13666 0.00011 -0.00000 0.00061 0.00061 -3.13605 D44 -0.02331 0.00006 0.00003 0.00027 0.00030 -0.02301 D45 1.03806 0.00001 0.00001 0.00228 0.00228 1.04035 D46 3.13865 -0.00000 0.00000 0.00193 0.00193 3.14058 D47 -1.04472 0.00000 0.00001 0.00222 0.00222 -1.04249 D48 -2.10393 0.00001 0.00001 0.00251 0.00252 -2.10142 D49 -0.00335 0.00000 0.00001 0.00216 0.00217 -0.00118 D50 2.09647 0.00000 0.00001 0.00245 0.00245 2.09893 D51 0.00611 -0.00007 -0.00001 -0.00058 -0.00059 0.00552 D52 -3.11886 0.00000 0.00000 -0.00001 -0.00001 -3.11886 D53 -3.13936 -0.00011 -0.00001 -0.00025 -0.00026 -3.13961 D54 0.01886 -0.00004 0.00001 0.00033 0.00033 0.01919 D55 -0.00838 0.00006 0.00001 0.00005 0.00005 -0.00833 D56 3.11980 0.00011 0.00003 0.00005 0.00008 3.11988 D57 3.11658 -0.00001 -0.00001 -0.00053 -0.00054 3.11605 D58 -0.03842 0.00004 0.00001 -0.00052 -0.00051 -0.03893 D59 -0.53518 -0.00003 -0.00003 0.00179 0.00176 -0.53342 D60 1.55199 -0.00004 -0.00004 0.00165 0.00162 1.55360 D61 -2.64453 -0.00004 -0.00004 0.00155 0.00151 -2.64301 D62 2.62366 0.00005 -0.00002 0.00239 0.00236 2.62603 D63 -1.57236 0.00003 -0.00002 0.00225 0.00223 -1.57013 D64 0.51432 0.00003 -0.00002 0.00214 0.00212 0.51644 D65 -0.00269 0.00016 0.00002 0.00046 0.00048 -0.00222 D66 3.10632 0.00010 0.00005 -0.00006 -0.00001 3.10632 D67 -3.13092 0.00011 0.00000 0.00045 0.00045 -3.13047 D68 -0.02190 0.00005 0.00003 -0.00006 -0.00003 -0.02194 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004405 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-3.343254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029620 -0.319585 0.033447 2 6 0 -0.003385 -0.029108 1.403716 3 6 0 1.264218 -0.022735 2.171646 4 6 0 2.498654 0.189462 1.543041 5 6 0 3.685201 0.173211 2.261167 6 6 0 3.686652 -0.062908 3.638669 7 6 0 2.459329 -0.285462 4.272109 8 6 0 1.277264 -0.269808 3.554606 9 1 0 0.348910 -0.478963 4.070651 10 1 0 2.458249 -0.481969 5.336611 11 6 0 4.937199 -0.090733 4.457411 12 8 0 4.891152 -0.300570 5.655105 13 6 0 6.268865 0.146859 3.771896 14 1 0 6.291597 1.128278 3.291074 15 1 0 7.059475 0.091299 4.516983 16 1 0 6.448101 -0.601939 2.995954 17 1 0 4.614261 0.354034 1.735733 18 1 0 2.533309 0.403562 0.482662 19 6 0 -1.216324 -0.300021 -0.685564 20 6 0 -2.430336 0.018927 -0.074845 21 6 0 -2.406030 0.324664 1.286730 22 6 0 -1.221945 0.303054 2.010231 23 1 0 -1.245398 0.579415 3.056849 24 1 0 -3.327979 0.596942 1.789339 25 6 0 -3.721382 0.011128 -0.851521 26 1 0 -3.558051 0.269949 -1.899337 27 1 0 -4.186641 -0.979577 -0.828706 28 1 0 -4.441097 0.718228 -0.434996 29 1 0 -1.198053 -0.541064 -1.743111 30 1 0 0.884117 -0.596252 -0.477305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400964 0.000000 3 C 2.516751 1.482085 0.000000 4 C 2.988339 2.515429 1.401429 0.000000 5 C 4.359527 3.792337 2.430548 1.387034 0.000000 6 C 5.184031 4.314224 2.832305 2.422124 1.397593 7 C 4.915515 3.789243 2.430897 2.770363 2.399381 8 C 3.756193 2.514822 1.404917 2.397731 2.769008 9 H 4.058041 2.727458 2.156885 3.384820 3.851026 10 H 5.859984 4.661802 3.413738 3.852743 3.375356 11 C 6.655308 5.808461 4.326677 3.810323 2.541782 12 O 7.471104 6.488798 5.036499 4.782598 3.632850 13 C 7.339242 6.706740 5.257000 4.379966 2.993045 14 H 7.257150 6.672965 5.277545 4.280586 2.960771 15 H 8.397987 7.719516 6.252888 5.445646 4.059698 16 H 7.128607 6.669710 5.280871 4.281986 2.962159 17 H 4.991710 4.645395 3.399230 2.130730 1.082557 18 H 2.700618 2.733196 2.155223 1.082332 2.131431 19 C 1.387669 2.430988 3.793893 4.359740 5.738651 20 C 2.426882 2.842277 4.324140 5.190527 6.548324 21 C 2.762807 2.431366 3.791370 4.913237 6.170540 22 C 2.391024 1.401099 2.512608 3.751536 4.915272 23 H 3.380426 2.155400 2.728432 4.057290 5.010880 24 H 3.847382 3.404932 4.649562 5.846054 7.041793 25 C 3.810728 4.348702 5.830686 6.667427 8.035706 26 H 4.066083 4.861609 6.317662 6.967074 8.353673 27 H 4.296478 4.835982 6.295199 7.189228 8.534760 28 H 4.556054 4.861343 6.316188 7.235493 8.579222 29 H 2.137860 3.404680 4.653683 4.999810 6.355360 30 H 1.082740 2.155818 2.736849 2.702938 3.992164 6 7 8 9 10 6 C 0.000000 7 C 1.398963 0.000000 8 C 2.419715 1.382872 0.000000 9 H 3.391199 2.128826 1.082539 0.000000 10 H 2.137193 1.082488 2.148320 2.460077 0.000000 11 C 1.494985 2.492407 3.773890 4.620899 2.659182 12 O 2.360787 2.797618 4.180099 4.813967 2.460357 13 C 2.594143 3.866481 5.013672 5.960434 4.167079 14 H 2.885392 4.200877 5.212257 6.205360 4.633753 15 H 3.488718 4.622040 5.872864 6.749526 4.708684 16 H 2.886042 4.199884 5.211522 6.194371 4.627309 17 H 2.157652 3.389083 3.851367 4.933452 4.279440 18 H 3.392370 3.852290 3.386431 4.292332 4.934635 19 C 6.541741 6.171641 4.919139 5.010345 7.057066 20 C 7.156425 6.549617 5.196401 5.015699 7.309789 21 C 6.542370 5.740772 4.366156 3.998215 6.380706 22 C 5.184598 4.360530 2.993210 2.706374 5.022439 23 H 5.007615 3.993729 2.707908 2.165589 4.476701 24 H 7.284261 6.358908 5.007563 4.458863 6.872235 25 C 8.662924 8.033725 6.669284 6.405875 8.759222 26 H 9.125022 8.637366 7.308701 7.173979 9.440350 27 H 9.098706 8.406487 7.040700 6.695187 9.078178 28 H 9.124977 8.413092 7.042215 6.684181 9.074850 29 H 7.283716 7.044476 5.853766 6.016375 7.968344 30 H 5.007983 5.013463 4.064164 4.580841 6.024332 11 12 13 14 15 11 C 0.000000 12 O 1.216808 0.000000 13 C 1.516481 2.375870 0.000000 14 H 2.163498 3.097014 1.093110 0.000000 15 H 2.130902 2.480022 1.087799 1.779836 0.000000 16 H 2.163334 3.096126 1.093119 1.762169 1.779855 17 H 2.776623 3.983296 2.631842 2.414952 3.712607 18 H 4.671364 5.727948 4.983908 4.747328 6.071197 19 C 8.022458 8.803711 8.723342 8.615252 9.783071 20 C 8.650661 9.302612 9.512616 9.414467 10.542610 21 C 8.009294 8.527748 9.025601 8.961691 10.004239 22 C 6.639187 7.142787 7.696758 7.666476 8.655089 23 H 6.374573 6.721797 7.560591 7.560582 8.446370 24 H 8.712328 9.127090 9.809817 9.750577 10.751507 25 C 10.157074 10.798568 11.009062 10.893524 12.043843 26 H 10.616384 11.348309 11.346643 11.166587 12.406972 27 H 10.581944 11.176188 11.478327 11.454654 12.497932 28 H 10.608605 11.190091 11.520750 11.368485 12.537077 29 H 8.734448 9.584876 9.308244 9.177395 10.381495 30 H 6.405813 7.331453 6.899524 6.812894 7.971868 16 17 18 19 20 16 H 0.000000 17 H 2.421778 0.000000 18 H 4.759545 2.429610 0.000000 19 C 8.508122 6.347140 3.989928 0.000000 20 C 9.414984 7.281266 5.009643 1.395897 0.000000 21 C 9.065080 7.034697 5.004979 2.386540 1.395691 22 C 7.785902 5.842880 4.055305 2.762434 2.426619 23 H 7.783909 6.010969 4.575586 3.844465 3.394957 24 H 9.922952 7.946134 6.008285 3.374725 2.148266 25 C 10.890239 8.734668 6.407434 2.529757 1.506681 26 H 11.173502 8.944691 6.541899 2.698481 2.159520 27 H 11.307890 9.263409 6.985018 3.050421 2.156368 28 H 11.492993 9.319024 7.041551 3.390984 2.159141 29 H 8.995895 6.832756 4.446284 1.084823 2.148306 30 H 6.559076 4.440108 2.154298 2.131426 3.394998 21 22 23 24 25 21 C 0.000000 22 C 1.387797 0.000000 23 H 2.131968 1.082744 0.000000 24 H 1.084777 2.137883 2.438038 0.000000 25 C 2.529935 3.810779 4.661417 2.733512 0.000000 26 H 3.388388 4.554472 5.477949 3.710282 1.091598 27 H 3.057235 4.300480 5.116533 3.174409 1.094752 28 H 2.694574 4.063797 4.735477 2.490263 1.091546 29 H 3.374704 3.847165 4.929232 4.279000 2.732588 30 H 3.845123 3.381136 4.290370 4.929821 4.660426 26 27 28 29 30 26 H 0.000000 27 H 1.761446 0.000000 28 H 1.767772 1.761333 0.000000 29 H 2.500348 3.155960 3.716761 0.000000 30 H 4.743979 5.097353 5.485212 2.437364 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2372593 0.2022896 0.1874430 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1848298653 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.45D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.67D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000065 0.000061 -0.000014 Rot= 1.000000 -0.000029 -0.000004 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) = -655.458503087 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0043 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 -0.000219530 -0.002111326 0.000484871 2 6 0.000225725 0.004203495 -0.000545390 3 6 0.000233513 -0.004209155 -0.000214136 4 6 -0.000248177 0.002122588 0.000294888 5 6 0.000012555 -0.000013087 0.000020988 6 6 0.000022010 0.000010916 0.000002289 7 6 -0.000029332 -0.000005584 0.000001969 8 6 -0.000001857 -0.000011255 -0.000010937 9 1 0.000003633 0.000007230 0.000003071 10 1 0.000007886 0.000002004 -0.000000873 11 6 -0.000026525 0.000009437 -0.000053623 12 8 0.000010616 -0.000005310 0.000037703 13 6 0.000007806 -0.000008405 0.000000244 14 1 -0.000002995 0.000001910 0.000000862 15 1 -0.000003858 -0.000002659 0.000003019 16 1 0.000003382 0.000004224 -0.000000921 17 1 0.000002053 0.000000436 -0.000000287 18 1 -0.000005092 0.000003743 -0.000008352 19 6 -0.000036631 0.000007457 -0.000003444 20 6 0.000032542 -0.000006959 -0.000014924 21 6 -0.000007101 0.000004391 0.000007501 22 6 0.000025477 -0.000005650 0.000002247 23 1 -0.000007704 -0.000001049 -0.000003012 24 1 0.000001166 0.000001976 -0.000003484 25 6 -0.000017759 0.000019875 -0.000005414 26 1 0.000000256 -0.000006795 0.000002319 27 1 -0.000001082 -0.000007711 0.000000358 28 1 0.000004346 -0.000006557 0.000001209 29 1 0.000004816 0.000004022 0.000000867 30 1 0.000009859 -0.000002202 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.004209155 RMS 0.000709013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004246 RMS 0.000255522 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 3 out of 31 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= -3.94D-07 DEPred=-3.34D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.22D-03 DXMaxT set to 8.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00005 0.00143 0.00458 0.01504 0.01607 Eigenvalues --- 0.01728 0.01910 0.01967 0.02057 0.02124 Eigenvalues --- 0.02147 0.02152 0.02176 0.02188 0.02191 Eigenvalues --- 0.02199 0.02208 0.02227 0.02298 0.02547 Eigenvalues --- 0.02597 0.03554 0.06797 0.07020 0.07174 Eigenvalues --- 0.07176 0.13055 0.14899 0.15755 0.15989 Eigenvalues --- 0.15992 0.15994 0.16000 0.16001 0.16007 Eigenvalues --- 0.16010 0.16025 0.16089 0.16209 0.16542 Eigenvalues --- 0.21901 0.22018 0.22424 0.22950 0.23190 Eigenvalues --- 0.24005 0.24826 0.24915 0.24976 0.25021 Eigenvalues --- 0.26231 0.30810 0.31708 0.32489 0.34197 Eigenvalues --- 0.34259 0.34410 0.34467 0.34637 0.34823 Eigenvalues --- 0.35054 0.35237 0.35373 0.35405 0.35587 Eigenvalues --- 0.35595 0.35656 0.35695 0.37545 0.40463 Eigenvalues --- 0.41980 0.42243 0.43953 0.44982 0.45520 Eigenvalues --- 0.45626 0.45842 0.46128 0.47053 0.47979 Eigenvalues --- 0.49835 0.51681 0.952061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.17D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41345 0.41274 0.40667 0.40596 0.40544 D62 A38 A39 A49 A51 1 0.40474 0.00690 -0.00683 0.00593 -0.00550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.03580223D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50314 -0.51326 0.01012 Iteration 1 RMS(Cart)= 0.00077387 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64744 -0.00003 -0.00007 -0.00001 -0.00008 2.64736 R2 2.62231 0.00002 0.00001 0.00007 0.00008 2.62239 R3 2.04608 0.00001 0.00001 0.00000 0.00001 2.04609 R4 2.80074 0.00002 0.00008 0.00002 0.00010 2.80084 R5 2.64769 -0.00002 -0.00005 0.00000 -0.00005 2.64764 R6 2.64832 -0.00003 -0.00009 0.00002 -0.00007 2.64824 R7 2.65491 -0.00001 -0.00005 0.00000 -0.00004 2.65487 R8 2.62111 0.00001 0.00002 0.00003 0.00005 2.62117 R9 2.04531 0.00001 0.00000 0.00001 0.00001 2.04532 R10 2.64107 -0.00001 -0.00003 -0.00000 -0.00003 2.64104 R11 2.04574 0.00000 -0.00002 0.00002 0.00000 2.04574 R12 2.64366 0.00002 0.00002 0.00002 0.00005 2.64371 R13 2.82511 -0.00002 -0.00002 -0.00004 -0.00006 2.82505 R14 2.61325 -0.00001 -0.00006 0.00004 -0.00002 2.61323 R15 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04560 R16 2.04570 -0.00000 -0.00001 0.00001 -0.00000 2.04570 R17 2.29943 0.00004 0.00002 0.00002 0.00005 2.29948 R18 2.86573 0.00000 0.00005 -0.00004 0.00002 2.86575 R19 2.06568 0.00000 0.00002 -0.00000 0.00002 2.06570 R20 2.05564 -0.00000 -0.00001 0.00001 -0.00000 2.05564 R21 2.06570 -0.00000 -0.00002 0.00000 -0.00002 2.06568 R22 2.63786 -0.00001 -0.00003 -0.00004 -0.00006 2.63780 R23 2.05002 -0.00000 -0.00001 -0.00000 -0.00001 2.05001 R24 2.63747 0.00002 0.00001 0.00003 0.00004 2.63752 R25 2.84721 0.00001 0.00003 0.00003 0.00005 2.84727 R26 2.62256 0.00000 -0.00004 0.00003 -0.00000 2.62255 R27 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R28 2.04609 -0.00000 -0.00000 0.00000 0.00000 2.04609 R29 2.06282 -0.00000 -0.00002 -0.00000 -0.00003 2.06279 R30 2.06878 0.00001 0.00003 -0.00000 0.00003 2.06881 R31 2.06272 -0.00001 -0.00002 0.00001 -0.00001 2.06271 A1 2.11751 -0.00002 -0.00008 0.00003 -0.00005 2.11746 A2 2.09274 0.00001 0.00002 -0.00002 0.00001 2.09274 A3 2.07245 0.00001 0.00003 0.00001 0.00005 2.07250 A4 2.12198 -0.00006 -0.00019 -0.00002 -0.00021 2.12177 A5 2.04459 0.00005 0.00014 -0.00003 0.00011 2.04471 A6 2.11594 0.00004 0.00004 0.00006 0.00010 2.11604 A7 2.11953 -0.00006 -0.00015 -0.00004 -0.00019 2.11934 A8 2.11441 0.00004 0.00000 0.00005 0.00006 2.11447 A9 2.04877 0.00004 0.00015 -0.00003 0.00013 2.04890 A10 2.11708 -0.00002 -0.00008 0.00001 -0.00007 2.11701 A11 2.09163 0.00001 0.00002 -0.00001 0.00001 2.09164 A12 2.07392 0.00001 0.00004 0.00002 0.00006 2.07398 A13 2.10967 -0.00000 -0.00003 0.00002 -0.00001 2.10966 A14 2.07249 0.00000 -0.00002 0.00003 0.00000 2.07249 A15 2.10101 -0.00000 0.00005 -0.00005 0.00000 2.10101 A16 2.06264 0.00001 0.00006 -0.00003 0.00003 2.06267 A17 2.14575 -0.00001 -0.00001 -0.00005 -0.00005 2.14570 A18 2.07479 0.00001 -0.00005 0.00007 0.00002 2.07482 A19 2.10969 -0.00000 -0.00002 0.00001 -0.00001 2.10967 A20 2.06579 -0.00001 -0.00003 -0.00003 -0.00007 2.06572 A21 2.10765 0.00001 0.00006 0.00002 0.00008 2.10773 A22 2.11843 -0.00002 -0.00007 0.00001 -0.00006 2.11837 A23 2.08893 0.00001 0.00002 0.00000 0.00002 2.08896 A24 2.07547 0.00001 0.00005 -0.00001 0.00004 2.07551 A25 2.10669 0.00001 -0.00004 0.00009 0.00005 2.10674 A26 2.07609 0.00001 0.00007 -0.00003 0.00004 2.07614 A27 2.10040 -0.00002 -0.00003 -0.00006 -0.00009 2.10031 A28 1.93667 -0.00001 -0.00016 0.00002 -0.00014 1.93653 A29 1.89715 -0.00001 -0.00003 -0.00003 -0.00006 1.89709 A30 1.93643 0.00001 0.00022 -0.00004 0.00018 1.93661 A31 1.90925 0.00000 -0.00004 0.00003 -0.00002 1.90923 A32 1.87483 -0.00000 -0.00001 0.00000 -0.00000 1.87483 A33 1.90927 0.00000 0.00002 0.00002 0.00004 1.90931 A34 2.11797 -0.00001 -0.00003 0.00001 -0.00002 2.11795 A35 2.08011 -0.00000 -0.00003 0.00001 -0.00002 2.08009 A36 2.08510 0.00001 0.00006 -0.00002 0.00004 2.08514 A37 2.05073 0.00001 0.00006 -0.00003 0.00003 2.05076 A38 2.11591 0.00001 0.00001 0.00006 0.00007 2.11598 A39 2.11641 -0.00002 -0.00008 -0.00003 -0.00011 2.11630 A40 2.11769 -0.00000 -0.00003 0.00003 -0.00000 2.11769 A41 2.08540 0.00000 0.00003 -0.00004 -0.00001 2.08538 A42 2.08002 0.00000 -0.00000 0.00001 0.00001 2.08004 A43 2.11773 -0.00002 -0.00007 0.00000 -0.00007 2.11766 A44 2.09185 0.00002 0.00006 -0.00000 0.00006 2.09191 A45 2.07314 0.00001 0.00000 0.00000 0.00001 2.07315 A46 1.94483 0.00000 0.00002 0.00001 0.00003 1.94486 A47 1.93704 -0.00000 -0.00009 0.00002 -0.00008 1.93696 A48 1.94435 -0.00000 0.00002 -0.00002 0.00000 1.94435 A49 1.87356 -0.00000 -0.00001 0.00001 -0.00000 1.87356 A50 1.88741 0.00000 0.00007 0.00000 0.00008 1.88748 A51 1.87345 0.00000 -0.00001 -0.00003 -0.00003 1.87342 D1 -3.12067 -0.00041 -0.00007 0.00012 0.00006 -3.12061 D2 -0.01802 0.00035 -0.00012 0.00029 0.00017 -0.01785 D3 0.05494 -0.00046 0.00050 -0.00048 0.00002 0.05496 D4 -3.12560 0.00030 0.00044 -0.00031 0.00013 -3.12546 D5 0.00793 -0.00016 0.00034 -0.00050 -0.00016 0.00777 D6 -3.13014 -0.00011 0.00017 -0.00029 -0.00011 -3.13025 D7 3.11589 -0.00011 -0.00022 0.00010 -0.00012 3.11577 D8 -0.02218 -0.00005 -0.00038 0.00031 -0.00008 -0.02225 D9 0.41888 0.00200 0.00000 0.00000 0.00000 0.41888 D10 -2.68884 0.00123 -0.00021 0.00038 0.00017 -2.68867 D11 -2.68219 0.00122 0.00006 -0.00017 -0.00012 -2.68230 D12 0.49328 0.00044 -0.00016 0.00021 0.00005 0.49333 D13 0.01522 -0.00035 -0.00014 0.00003 -0.00011 0.01510 D14 -3.09297 -0.00030 0.00016 -0.00030 -0.00014 -3.09311 D15 3.11801 0.00040 -0.00020 0.00019 -0.00001 3.11800 D16 0.00983 0.00045 0.00010 -0.00014 -0.00003 0.00979 D17 -3.12305 -0.00040 -0.00011 0.00036 0.00025 -3.12280 D18 0.05466 -0.00045 0.00040 -0.00008 0.00032 0.05498 D19 -0.01410 0.00035 0.00010 -0.00001 0.00009 -0.01401 D20 -3.11958 0.00030 0.00061 -0.00045 0.00015 -3.11942 D21 3.12391 0.00040 -0.00009 -0.00014 -0.00023 3.12368 D22 0.01108 0.00045 0.00013 -0.00047 -0.00034 0.01074 D23 0.01486 -0.00035 -0.00029 0.00023 -0.00006 0.01480 D24 -3.09796 -0.00030 -0.00007 -0.00011 -0.00017 -3.09814 D25 0.00561 -0.00015 0.00024 -0.00032 -0.00008 0.00553 D26 -3.12875 -0.00010 0.00010 -0.00009 0.00001 -3.12874 D27 3.11144 -0.00010 -0.00026 0.00012 -0.00014 3.11130 D28 -0.02291 -0.00005 -0.00041 0.00035 -0.00006 -0.02297 D29 0.00265 -0.00006 -0.00038 0.00042 0.00004 0.00269 D30 3.14153 0.00001 -0.00013 0.00010 -0.00002 3.14150 D31 3.13689 -0.00011 -0.00024 0.00019 -0.00005 3.13684 D32 -0.00742 -0.00004 0.00002 -0.00013 -0.00011 -0.00753 D33 -0.00191 0.00006 0.00019 -0.00020 -0.00001 -0.00192 D34 3.12734 0.00011 0.00003 -0.00004 -0.00001 3.12733 D35 -3.14090 -0.00000 -0.00005 0.00010 0.00005 -3.14085 D36 -0.01165 0.00005 -0.00021 0.00026 0.00005 -0.01160 D37 -3.14133 -0.00003 0.00008 0.00015 0.00023 -3.14110 D38 0.00009 -0.00003 0.00020 0.00014 0.00034 0.00043 D39 -0.00247 0.00004 0.00034 -0.00017 0.00017 -0.00230 D40 3.13895 0.00004 0.00045 -0.00018 0.00028 3.13923 D41 -0.00710 0.00015 0.00015 -0.00013 0.00002 -0.00708 D42 3.10594 0.00010 -0.00007 0.00021 0.00014 3.10608 D43 -3.13605 0.00010 0.00031 -0.00029 0.00002 -3.13603 D44 -0.02301 0.00005 0.00009 0.00004 0.00014 -0.02287 D45 1.04035 0.00000 0.00114 -0.00017 0.00097 1.04132 D46 3.14058 -0.00000 0.00096 -0.00014 0.00082 3.14141 D47 -1.04249 0.00000 0.00111 -0.00016 0.00095 -1.04155 D48 -2.10142 0.00000 0.00125 -0.00017 0.00108 -2.10034 D49 -0.00118 -0.00000 0.00108 -0.00015 0.00093 -0.00025 D50 2.09893 0.00000 0.00122 -0.00017 0.00105 2.09998 D51 0.00552 -0.00006 -0.00028 0.00035 0.00008 0.00560 D52 -3.11886 0.00001 -0.00001 0.00020 0.00020 -3.11867 D53 -3.13961 -0.00011 -0.00012 0.00015 0.00003 -3.13958 D54 0.01919 -0.00005 0.00016 -0.00000 0.00015 0.01934 D55 -0.00833 0.00006 0.00001 -0.00003 -0.00002 -0.00835 D56 3.11988 0.00011 -0.00002 -0.00003 -0.00004 3.11984 D57 3.11605 -0.00000 -0.00026 0.00012 -0.00014 3.11591 D58 -0.03893 0.00005 -0.00029 0.00013 -0.00016 -0.03909 D59 -0.53342 -0.00003 0.00095 0.00125 0.00221 -0.53122 D60 1.55360 -0.00003 0.00089 0.00129 0.00218 1.55578 D61 -2.64301 -0.00003 0.00083 0.00125 0.00209 -2.64092 D62 2.62603 0.00003 0.00123 0.00110 0.00233 2.62836 D63 -1.57013 0.00003 0.00117 0.00113 0.00230 -1.56783 D64 0.51644 0.00003 0.00111 0.00110 0.00221 0.51865 D65 -0.00222 0.00015 0.00020 -0.00015 0.00004 -0.00217 D66 3.10632 0.00010 -0.00010 0.00017 0.00007 3.10638 D67 -3.13047 0.00010 0.00023 -0.00016 0.00006 -3.13040 D68 -0.02194 0.00005 -0.00007 0.00016 0.00009 -0.02184 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004614 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-5.700234D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029448 -0.319416 0.033779 2 6 0 -0.003554 -0.028875 1.403998 3 6 0 1.264074 -0.022468 2.171995 4 6 0 2.498368 0.189744 1.543205 5 6 0 3.685026 0.173258 2.261194 6 6 0 3.686609 -0.063021 3.638651 7 6 0 2.459334 -0.285546 4.272250 8 6 0 1.277186 -0.269693 3.554904 9 1 0 0.348842 -0.478695 4.071030 10 1 0 2.458458 -0.482177 5.336727 11 6 0 4.937268 -0.091117 4.457152 12 8 0 4.891478 -0.301320 5.654817 13 6 0 6.268845 0.146797 3.771557 14 1 0 6.291699 1.128844 3.292003 15 1 0 7.059582 0.090121 4.516424 16 1 0 6.447746 -0.601023 2.994609 17 1 0 4.614040 0.354105 1.735682 18 1 0 2.532838 0.404094 0.482865 19 6 0 -1.216044 -0.299869 -0.685491 20 6 0 -2.430157 0.018935 -0.074975 21 6 0 -2.406145 0.324649 1.286635 22 6 0 -1.222200 0.303126 2.010366 23 1 0 -1.245885 0.579399 3.057002 24 1 0 -3.328217 0.596856 1.789052 25 6 0 -3.721176 0.010911 -0.851746 26 1 0 -3.557543 0.267508 -1.900048 27 1 0 -4.187361 -0.979329 -0.827005 28 1 0 -4.440251 0.719456 -0.436593 29 1 0 -1.197526 -0.540858 -1.743042 30 1 0 0.884422 -0.596078 -0.476748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400923 0.000000 3 C 2.516614 1.482140 0.000000 4 C 2.987887 2.515310 1.401390 0.000000 5 C 4.359063 3.792264 2.430489 1.387061 0.000000 6 C 5.183621 4.314180 2.832208 2.422128 1.397576 7 C 4.915264 3.789270 2.430829 2.770399 2.399410 8 C 3.756074 2.514893 1.404895 2.397770 2.769041 9 H 4.058062 2.727559 2.156879 3.384844 3.851061 10 H 5.859815 4.661903 3.413710 3.852775 3.375347 11 C 6.654820 5.808386 4.326547 3.810276 2.541700 12 O 7.470738 6.488839 5.036454 4.782622 3.632827 13 C 7.338722 6.706653 5.256899 4.379943 2.992995 14 H 7.257437 6.673461 5.277969 4.281304 2.961495 15 H 8.397391 7.719407 6.252754 5.445606 4.059630 16 H 7.127403 6.669083 5.280330 4.281294 2.961424 17 H 4.991202 4.645306 3.399184 2.130758 1.082560 18 H 2.700084 2.732989 2.155198 1.082338 2.131497 19 C 1.387710 2.430953 3.793832 4.359319 5.738231 20 C 2.426872 2.842191 4.324110 5.190187 6.548051 21 C 2.762816 2.431295 3.791419 4.913072 6.170498 22 C 2.391048 1.401073 2.512706 3.751496 4.915349 23 H 3.380454 2.155414 2.728622 4.057443 5.011202 24 H 3.847391 3.404878 4.649661 5.845962 7.041870 25 C 3.810791 4.348641 5.830681 6.667121 8.035458 26 H 4.065909 4.861625 6.317722 6.966785 8.353420 27 H 4.297053 4.835802 6.295055 7.189130 8.534630 28 H 4.555841 4.861281 6.316209 7.234958 8.578841 29 H 2.137881 3.404638 4.653570 4.999284 6.354777 30 H 1.082746 2.155789 2.736604 2.702322 3.991439 6 7 8 9 10 6 C 0.000000 7 C 1.398989 0.000000 8 C 2.419721 1.382863 0.000000 9 H 3.391228 2.128843 1.082539 0.000000 10 H 2.137173 1.082486 2.148359 2.460179 0.000000 11 C 1.494952 2.492418 3.773876 4.620926 2.659150 12 O 2.360809 2.797690 4.180161 4.814082 2.460382 13 C 2.594153 3.866522 5.013688 5.960484 4.167064 14 H 2.885689 4.201000 5.212520 6.205531 4.633576 15 H 3.488679 4.622016 5.872826 6.749515 4.708584 16 H 2.885847 4.199919 5.211373 6.194375 4.627533 17 H 2.157641 3.389113 3.851401 4.933490 4.279419 18 H 3.392399 3.852330 3.386455 4.292328 4.934672 19 C 6.541431 6.171532 4.919152 5.010523 7.057075 20 C 7.156296 6.549671 5.196510 5.015957 7.310006 21 C 6.542471 5.741003 4.366373 3.998521 6.381111 22 C 5.184765 4.360774 2.993435 2.706613 5.022810 23 H 5.008046 3.994197 2.708274 2.165865 4.477303 24 H 7.284521 6.359297 5.007882 4.459260 6.872839 25 C 8.662819 8.033799 6.669403 6.406129 8.759464 26 H 9.124921 8.637473 7.308878 7.174290 9.440615 27 H 9.098413 8.406086 7.040311 6.694663 9.077756 28 H 9.125006 8.413531 7.042694 6.685031 9.075645 29 H 7.283250 7.044256 5.853714 6.016523 7.968237 30 H 5.007286 5.012958 4.063866 4.580710 6.023873 11 12 13 14 15 11 C 0.000000 12 O 1.216833 0.000000 13 C 1.516490 2.375841 0.000000 14 H 2.163415 3.096592 1.093120 0.000000 15 H 2.130863 2.479887 1.087797 1.779830 0.000000 16 H 2.163465 3.096530 1.093110 1.762168 1.779872 17 H 2.776527 3.983237 2.631757 2.415967 3.712531 18 H 4.671347 5.727991 4.983919 4.748216 6.071210 19 C 8.022070 8.803484 8.722864 8.615561 9.782535 20 C 8.650505 9.302657 9.512350 9.414840 10.542350 21 C 8.009417 8.528080 9.025626 8.962182 10.004325 22 C 6.639370 7.143140 7.696882 7.667013 8.655265 23 H 6.375060 6.722465 7.561012 7.561236 8.446898 24 H 8.712652 9.127664 9.810020 9.751136 10.751824 25 C 10.156942 10.798642 11.008812 10.893948 12.043599 26 H 10.616234 11.348370 11.346347 11.167222 12.406688 27 H 10.581592 11.175824 11.478117 11.455187 12.497587 28 H 10.608658 11.190551 11.520469 11.368587 12.536929 29 H 8.733864 9.584450 9.307544 9.177586 10.380698 30 H 6.404991 7.330721 6.898693 6.813037 7.970899 16 17 18 19 20 16 H 0.000000 17 H 2.420671 0.000000 18 H 4.758743 2.429702 0.000000 19 C 8.506910 6.346625 3.989328 0.000000 20 C 9.414025 7.280902 5.009077 1.395864 0.000000 21 C 9.064515 7.034594 5.004588 2.386554 1.395714 22 C 7.785518 5.842923 4.055091 2.762478 2.426637 23 H 7.783910 6.011270 4.575550 3.844510 3.394982 24 H 9.922588 7.946146 6.007932 3.374723 2.148278 25 C 10.889256 8.734323 6.406908 2.529805 1.506708 26 H 11.172190 8.944317 6.541381 2.698088 2.159556 27 H 11.307226 9.263373 6.985033 3.051297 2.156350 28 H 11.491966 9.318393 7.040513 3.390646 2.159161 29 H 8.994396 6.832041 4.445583 1.084819 2.148300 30 H 6.557508 4.439340 2.153712 2.131495 3.395011 21 22 23 24 25 21 C 0.000000 22 C 1.387795 0.000000 23 H 2.131971 1.082745 0.000000 24 H 1.084775 2.137888 2.438055 0.000000 25 C 2.529904 3.810769 4.661391 2.733416 0.000000 26 H 3.388795 4.554825 5.478448 3.710865 1.091584 27 H 3.056233 4.299714 5.115410 3.172734 1.094767 28 H 2.694990 4.064085 4.735905 2.491012 1.091539 29 H 3.374730 3.847205 4.929274 4.279010 2.732703 30 H 3.845138 3.381147 4.290378 4.929835 4.660536 26 27 28 29 30 26 H 0.000000 27 H 1.761447 0.000000 28 H 1.767805 1.761320 0.000000 29 H 2.499556 3.157608 3.716243 0.000000 30 H 4.743693 5.098288 5.484924 2.437429 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2372209 0.2022945 0.1874476 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1897657113 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.45D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.67D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000030 0.000218 0.000054 Rot= 1.000000 -0.000037 -0.000005 -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) = -655.458503147 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0043 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 -0.000259816 -0.002101742 0.000453293 2 6 0.000289346 0.004188205 -0.000516417 3 6 0.000173589 -0.004215384 -0.000251024 4 6 -0.000202120 0.002128679 0.000319313 5 6 -0.000001809 0.000002155 -0.000002050 6 6 0.000007036 -0.000002355 0.000007223 7 6 -0.000005799 -0.000000747 0.000000204 8 6 0.000003638 -0.000002844 -0.000000562 9 1 0.000003412 0.000001296 0.000001850 10 1 0.000001255 0.000002149 0.000001047 11 6 -0.000005146 0.000002644 -0.000013728 12 8 -0.000000626 -0.000001440 0.000007347 13 6 0.000001837 -0.000002974 -0.000000457 14 1 -0.000000450 0.000000187 -0.000000306 15 1 -0.000001375 -0.000000357 0.000001068 16 1 0.000000894 0.000001028 0.000000664 17 1 0.000000904 -0.000000429 0.000000964 18 1 0.000000807 -0.000001739 -0.000000097 19 6 -0.000004642 -0.000002723 0.000001083 20 6 0.000004356 -0.000000440 -0.000007378 21 6 0.000000148 0.000004011 0.000005106 22 6 -0.000000930 0.000001910 -0.000003327 23 1 -0.000003012 0.000000874 -0.000002764 24 1 -0.000000419 -0.000001103 -0.000001413 25 6 -0.000002100 -0.000001548 0.000001003 26 1 0.000000688 -0.000000406 -0.000000100 27 1 0.000000283 0.000001098 -0.000000163 28 1 0.000000392 0.000000384 0.000000117 29 1 0.000000289 0.000000730 -0.000000096 30 1 -0.000000631 0.000000882 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215384 RMS 0.000708042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002007408 RMS 0.000255671 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 3 out of 31 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= -6.02D-08 DEPred=-5.70D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.06D-03 DXMaxT set to 8.32D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00005 0.00145 0.00452 0.01497 0.01603 Eigenvalues --- 0.01723 0.01923 0.01930 0.02044 0.02131 Eigenvalues --- 0.02146 0.02156 0.02177 0.02189 0.02192 Eigenvalues --- 0.02201 0.02216 0.02231 0.02305 0.02550 Eigenvalues --- 0.02621 0.03553 0.06796 0.07009 0.07172 Eigenvalues --- 0.07174 0.13204 0.14892 0.15523 0.15990 Eigenvalues --- 0.15992 0.15994 0.16000 0.16002 0.16008 Eigenvalues --- 0.16010 0.16025 0.16085 0.16209 0.16507 Eigenvalues --- 0.21814 0.22016 0.22360 0.22951 0.23192 Eigenvalues --- 0.24006 0.24874 0.24961 0.25018 0.25127 Eigenvalues --- 0.26227 0.30653 0.31707 0.32018 0.34178 Eigenvalues --- 0.34269 0.34410 0.34442 0.34597 0.34745 Eigenvalues --- 0.35054 0.35235 0.35373 0.35405 0.35587 Eigenvalues --- 0.35596 0.35658 0.35697 0.37283 0.40042 Eigenvalues --- 0.41989 0.42251 0.43596 0.45232 0.45611 Eigenvalues --- 0.45739 0.45806 0.46185 0.47745 0.47985 Eigenvalues --- 0.49000 0.51552 0.948781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.17D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41344 0.41275 0.40666 0.40598 0.40543 D62 A38 A39 A49 A51 1 0.40474 0.00693 -0.00686 0.00593 -0.00550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.19364415D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45078 -0.57440 0.12284 0.00078 Iteration 1 RMS(Cart)= 0.00027717 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64736 -0.00000 -0.00002 0.00001 -0.00001 2.64735 R2 2.62239 0.00000 0.00003 -0.00002 0.00002 2.62241 R3 2.04609 -0.00000 0.00000 -0.00001 -0.00000 2.04609 R4 2.80084 0.00001 0.00003 -0.00001 0.00002 2.80086 R5 2.64764 -0.00000 -0.00001 0.00002 0.00001 2.64765 R6 2.64824 -0.00000 -0.00001 0.00001 0.00000 2.64825 R7 2.65487 -0.00000 -0.00001 0.00001 0.00000 2.65487 R8 2.62117 -0.00000 0.00002 -0.00002 0.00000 2.62117 R9 2.04532 -0.00000 0.00000 -0.00001 -0.00000 2.04532 R10 2.64104 0.00000 -0.00001 0.00001 -0.00000 2.64104 R11 2.04574 0.00000 0.00001 -0.00001 0.00000 2.04574 R12 2.64371 0.00001 0.00002 -0.00001 0.00001 2.64371 R13 2.82505 -0.00001 -0.00002 -0.00001 -0.00003 2.82502 R14 2.61323 -0.00000 0.00001 -0.00001 -0.00000 2.61323 R15 2.04560 0.00000 -0.00000 0.00000 0.00000 2.04560 R16 2.04570 -0.00000 0.00000 -0.00001 -0.00000 2.04570 R17 2.29948 0.00001 0.00002 -0.00000 0.00001 2.29949 R18 2.86575 0.00000 -0.00000 0.00001 0.00000 2.86576 R19 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R22 2.63780 0.00000 -0.00002 0.00000 -0.00002 2.63778 R23 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R24 2.63752 0.00001 0.00002 -0.00000 0.00002 2.63753 R25 2.84727 0.00000 0.00002 -0.00002 0.00000 2.84727 R26 2.62255 -0.00000 0.00001 -0.00002 -0.00001 2.62254 R27 2.04993 -0.00000 -0.00000 0.00000 -0.00000 2.04993 R28 2.04609 -0.00000 0.00000 -0.00000 -0.00000 2.04609 R29 2.06279 -0.00000 -0.00001 0.00000 -0.00001 2.06279 R30 2.06881 -0.00000 0.00000 -0.00001 -0.00000 2.06881 R31 2.06271 0.00000 -0.00000 0.00001 0.00001 2.06272 A1 2.11746 -0.00001 -0.00000 0.00001 0.00001 2.11746 A2 2.09274 0.00001 -0.00000 0.00001 0.00001 2.09275 A3 2.07250 0.00000 0.00001 -0.00002 -0.00001 2.07248 A4 2.12177 -0.00001 -0.00005 0.00003 -0.00002 2.12175 A5 2.04471 0.00002 0.00001 -0.00002 -0.00001 2.04470 A6 2.11604 0.00001 0.00004 -0.00000 0.00003 2.11607 A7 2.11934 -0.00001 -0.00005 0.00003 -0.00002 2.11933 A8 2.11447 0.00001 0.00003 -0.00000 0.00003 2.11449 A9 2.04890 0.00002 0.00002 -0.00003 -0.00001 2.04889 A10 2.11701 -0.00001 -0.00001 0.00002 0.00001 2.11701 A11 2.09164 0.00001 -0.00000 0.00001 0.00000 2.09164 A12 2.07398 0.00000 0.00001 -0.00002 -0.00001 2.07397 A13 2.10966 -0.00000 0.00000 -0.00000 0.00000 2.10966 A14 2.07249 0.00000 0.00001 -0.00000 0.00001 2.07250 A15 2.10101 -0.00000 -0.00001 0.00000 -0.00001 2.10100 A16 2.06267 0.00000 -0.00000 -0.00000 -0.00000 2.06266 A17 2.14570 -0.00000 -0.00002 0.00002 -0.00000 2.14570 A18 2.07482 -0.00000 0.00002 -0.00002 0.00001 2.07482 A19 2.10967 -0.00000 -0.00000 0.00000 0.00000 2.10967 A20 2.06572 -0.00000 -0.00002 0.00001 -0.00001 2.06571 A21 2.10773 0.00000 0.00002 -0.00001 0.00001 2.10774 A22 2.11837 -0.00001 -0.00001 0.00002 0.00001 2.11838 A23 2.08896 0.00000 0.00001 0.00001 0.00002 2.08897 A24 2.07551 0.00000 0.00000 -0.00003 -0.00002 2.07549 A25 2.10674 -0.00000 0.00003 -0.00004 -0.00001 2.10673 A26 2.07614 0.00000 0.00000 0.00002 0.00002 2.07616 A27 2.10031 -0.00000 -0.00003 0.00002 -0.00001 2.10030 A28 1.93653 -0.00000 -0.00002 0.00001 -0.00001 1.93652 A29 1.89709 -0.00000 -0.00002 -0.00000 -0.00002 1.89707 A30 1.93661 0.00000 0.00003 -0.00000 0.00003 1.93664 A31 1.90923 0.00000 0.00000 0.00000 0.00000 1.90923 A32 1.87483 -0.00000 0.00000 -0.00000 -0.00000 1.87483 A33 1.90931 0.00000 0.00001 -0.00001 0.00000 1.90931 A34 2.11795 -0.00000 -0.00000 0.00000 -0.00000 2.11795 A35 2.08009 0.00000 -0.00000 -0.00000 -0.00000 2.08009 A36 2.08514 0.00000 0.00000 -0.00000 0.00000 2.08515 A37 2.05076 0.00001 -0.00000 -0.00000 -0.00000 2.05076 A38 2.11598 -0.00000 0.00003 0.00000 0.00003 2.11602 A39 2.11630 -0.00001 -0.00003 -0.00000 -0.00003 2.11627 A40 2.11769 -0.00000 0.00001 -0.00001 0.00000 2.11769 A41 2.08538 0.00000 -0.00001 0.00000 -0.00001 2.08538 A42 2.08004 0.00000 0.00001 0.00000 0.00001 2.08005 A43 2.11766 -0.00001 -0.00001 0.00002 0.00000 2.11766 A44 2.09191 0.00000 0.00001 0.00000 0.00002 2.09193 A45 2.07315 0.00000 0.00000 -0.00002 -0.00002 2.07312 A46 1.94486 -0.00000 0.00001 -0.00001 -0.00000 1.94486 A47 1.93696 0.00000 -0.00001 0.00001 0.00000 1.93696 A48 1.94435 -0.00000 -0.00001 -0.00000 -0.00001 1.94435 A49 1.87356 0.00000 0.00000 0.00001 0.00001 1.87358 A50 1.88748 0.00000 0.00002 -0.00001 0.00001 1.88749 A51 1.87342 0.00000 -0.00001 0.00000 -0.00001 1.87341 D1 -3.12061 -0.00041 0.00007 -0.00009 -0.00002 -3.12064 D2 -0.01785 0.00035 0.00008 -0.00013 -0.00005 -0.01790 D3 0.05496 -0.00046 -0.00006 0.00004 -0.00002 0.05493 D4 -3.12546 0.00030 -0.00005 0.00000 -0.00005 -3.12551 D5 0.00777 -0.00015 -0.00015 0.00019 0.00004 0.00781 D6 -3.13025 -0.00010 -0.00008 0.00008 -0.00001 -3.13026 D7 3.11577 -0.00010 -0.00002 0.00006 0.00004 3.11581 D8 -0.02225 -0.00005 0.00005 -0.00005 -0.00001 -0.02226 D9 0.41888 0.00201 0.00000 0.00000 0.00000 0.41888 D10 -2.68867 0.00122 0.00017 -0.00012 0.00005 -2.68863 D11 -2.68230 0.00122 -0.00002 0.00004 0.00003 -2.68228 D12 0.49333 0.00044 0.00015 -0.00008 0.00007 0.49340 D13 0.01510 -0.00035 0.00001 0.00001 0.00002 0.01513 D14 -3.09311 -0.00030 -0.00006 0.00007 0.00001 -3.09309 D15 3.11800 0.00041 0.00002 -0.00003 -0.00000 3.11800 D16 0.00979 0.00045 -0.00004 0.00003 -0.00001 0.00978 D17 -3.12280 -0.00041 0.00016 -0.00011 0.00005 -3.12275 D18 0.05498 -0.00046 0.00009 -0.00007 0.00002 0.05500 D19 -0.01401 0.00035 -0.00000 0.00001 0.00001 -0.01401 D20 -3.11942 0.00030 -0.00007 0.00005 -0.00002 -3.11945 D21 3.12368 0.00040 -0.00010 0.00003 -0.00007 3.12361 D22 0.01074 0.00045 -0.00018 0.00010 -0.00008 0.01066 D23 0.01480 -0.00035 0.00007 -0.00009 -0.00002 0.01478 D24 -3.09814 -0.00030 -0.00002 -0.00002 -0.00004 -3.09818 D25 0.00553 -0.00015 -0.00009 0.00013 0.00004 0.00557 D26 -3.12874 -0.00010 -0.00001 0.00000 -0.00001 -3.12875 D27 3.11130 -0.00010 -0.00002 0.00009 0.00007 3.11137 D28 -0.02297 -0.00005 0.00006 -0.00004 0.00002 -0.02295 D29 0.00269 -0.00006 0.00012 -0.00018 -0.00007 0.00262 D30 3.14150 0.00001 0.00002 -0.00007 -0.00005 3.14145 D31 3.13684 -0.00011 0.00004 -0.00006 -0.00002 3.13682 D32 -0.00753 -0.00004 -0.00006 0.00006 -0.00000 -0.00753 D33 -0.00192 0.00006 -0.00006 0.00011 0.00005 -0.00187 D34 3.12733 0.00011 -0.00003 0.00009 0.00006 3.12739 D35 -3.14085 -0.00001 0.00004 -0.00000 0.00004 -3.14081 D36 -0.01160 0.00004 0.00007 -0.00002 0.00005 -0.01155 D37 -3.14110 -0.00003 0.00008 0.00000 0.00008 -3.14101 D38 0.00043 -0.00003 0.00010 -0.00001 0.00009 0.00052 D39 -0.00230 0.00004 -0.00002 0.00012 0.00010 -0.00220 D40 3.13923 0.00004 0.00000 0.00010 0.00010 3.13933 D41 -0.00708 0.00015 -0.00004 0.00003 -0.00001 -0.00708 D42 3.10608 0.00010 0.00005 -0.00004 0.00001 3.10609 D43 -3.13603 0.00010 -0.00006 0.00005 -0.00002 -3.13604 D44 -0.02287 0.00005 0.00002 -0.00002 -0.00000 -0.02287 D45 1.04132 0.00000 0.00016 -0.00016 -0.00001 1.04131 D46 3.14141 -0.00000 0.00013 -0.00015 -0.00002 3.14138 D47 -1.04155 -0.00000 0.00015 -0.00017 -0.00002 -1.04157 D48 -2.10034 0.00000 0.00017 -0.00018 -0.00000 -2.10034 D49 -0.00025 -0.00000 0.00015 -0.00017 -0.00002 -0.00027 D50 2.09998 -0.00000 0.00017 -0.00018 -0.00001 2.09997 D51 0.00560 -0.00006 0.00011 -0.00012 -0.00001 0.00559 D52 -3.11867 0.00000 0.00009 -0.00007 0.00001 -3.11865 D53 -3.13958 -0.00011 0.00005 -0.00001 0.00004 -3.13954 D54 0.01934 -0.00005 0.00003 0.00004 0.00006 0.01941 D55 -0.00835 0.00006 -0.00002 0.00000 -0.00002 -0.00837 D56 3.11984 0.00011 -0.00003 0.00007 0.00003 3.11987 D57 3.11591 -0.00000 0.00001 -0.00004 -0.00004 3.11587 D58 -0.03909 0.00005 -0.00001 0.00002 0.00001 -0.03908 D59 -0.53122 -0.00003 0.00078 0.00014 0.00093 -0.53029 D60 1.55578 -0.00003 0.00079 0.00016 0.00094 1.55672 D61 -2.64092 -0.00003 0.00076 0.00017 0.00093 -2.64000 D62 2.62836 0.00003 0.00076 0.00019 0.00095 2.62931 D63 -1.56783 0.00003 0.00077 0.00020 0.00097 -1.56687 D64 0.51865 0.00003 0.00074 0.00021 0.00095 0.51960 D65 -0.00217 0.00015 -0.00004 0.00005 0.00001 -0.00217 D66 3.10638 0.00010 0.00002 -0.00000 0.00002 3.10640 D67 -3.13040 0.00010 -0.00003 -0.00001 -0.00004 -3.13044 D68 -0.02184 0.00005 0.00004 -0.00007 -0.00003 -0.02187 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001902 0.001800 NO RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-6.007321D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029431 -0.319333 0.033821 2 6 0 -0.003587 -0.028821 1.404042 3 6 0 1.264046 -0.022396 2.172054 4 6 0 2.498329 0.189870 1.543256 5 6 0 3.685004 0.173350 2.261217 6 6 0 3.686628 -0.063067 3.638650 7 6 0 2.459361 -0.285611 4.272266 8 6 0 1.277198 -0.269703 3.554950 9 1 0 0.348877 -0.478715 4.071108 10 1 0 2.458520 -0.482288 5.336736 11 6 0 4.937301 -0.091267 4.457095 12 8 0 4.891543 -0.301678 5.654730 13 6 0 6.268867 0.146801 3.771524 14 1 0 6.291678 1.128933 3.292138 15 1 0 7.059595 0.090031 4.516391 16 1 0 6.447810 -0.600875 2.994450 17 1 0 4.614009 0.354231 1.735699 18 1 0 2.532786 0.404263 0.482925 19 6 0 -1.216014 -0.299841 -0.685490 20 6 0 -2.430147 0.018925 -0.075020 21 6 0 -2.406185 0.324652 1.286596 22 6 0 -1.222268 0.303156 2.010365 23 1 0 -1.246020 0.579423 3.056999 24 1 0 -3.328290 0.596802 1.788983 25 6 0 -3.721171 0.010836 -0.851784 26 1 0 -3.557421 0.266501 -1.900292 27 1 0 -4.187802 -0.979171 -0.826219 28 1 0 -4.439929 0.720042 -0.437203 29 1 0 -1.197444 -0.540801 -1.743046 30 1 0 0.884463 -0.595934 -0.476693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400919 0.000000 3 C 2.516604 1.482152 0.000000 4 C 2.987851 2.515311 1.401392 0.000000 5 C 4.359021 3.792272 2.430495 1.387061 0.000000 6 C 5.183586 4.314201 2.832219 2.422129 1.397576 7 C 4.915246 3.789296 2.430834 2.770397 2.399409 8 C 3.756074 2.514923 1.404897 2.397766 2.769038 9 H 4.058104 2.727614 2.156889 3.384847 3.851057 10 H 5.859810 4.661940 3.413720 3.852775 3.375343 11 C 6.654757 5.808391 4.326541 3.810260 2.541682 12 O 7.470671 6.488844 5.036444 4.782605 3.632811 13 C 7.338682 6.706674 5.256916 4.379953 2.993004 14 H 7.257446 6.673504 5.277995 4.281346 2.961534 15 H 8.397339 7.719416 6.252755 5.445608 4.059632 16 H 7.127359 6.669120 5.280377 4.281313 2.961444 17 H 4.991154 4.645311 3.399192 2.130763 1.082560 18 H 2.700045 2.732984 2.155202 1.082337 2.131491 19 C 1.387720 2.430962 3.793841 4.359297 5.738203 20 C 2.426871 2.842200 4.324131 5.190175 6.548048 21 C 2.762811 2.431299 3.791447 4.913074 6.170524 22 C 2.391041 1.401078 2.512744 3.751515 4.915394 23 H 3.380453 2.155428 2.728689 4.057502 5.011304 24 H 3.847385 3.404884 4.649699 5.845979 7.041919 25 C 3.810807 4.348650 5.830702 6.667117 8.035460 26 H 4.065797 4.861644 6.317753 6.966778 8.353416 27 H 4.297337 4.835792 6.295054 7.189257 8.534732 28 H 4.555728 4.861287 6.316230 7.234827 8.578746 29 H 2.137887 3.404642 4.653567 4.999240 6.354718 30 H 1.082744 2.155787 2.736584 2.702267 3.991363 6 7 8 9 10 6 C 0.000000 7 C 1.398992 0.000000 8 C 2.419722 1.382862 0.000000 9 H 3.391218 2.128825 1.082536 0.000000 10 H 2.137169 1.082487 2.148366 2.460167 0.000000 11 C 1.494935 2.492412 3.773866 4.620902 2.659139 12 O 2.360791 2.797673 4.180143 4.814044 2.460354 13 C 2.594159 3.866530 5.013695 5.960478 4.167059 14 H 2.885693 4.200981 5.212511 6.205499 4.633521 15 H 3.488664 4.621997 5.872810 6.749481 4.708546 16 H 2.885890 4.199992 5.211436 6.194441 4.627613 17 H 2.157637 3.389112 3.851400 4.933486 4.279412 18 H 3.392397 3.852328 3.386454 4.292339 4.934671 19 C 6.541418 6.171542 4.919181 5.010600 7.057103 20 C 7.156326 6.549727 5.196575 5.016074 7.310088 21 C 6.542541 5.741096 4.366462 3.998659 6.381233 22 C 5.184852 4.360876 2.993533 2.706748 5.022935 23 H 5.008206 3.994372 2.708431 2.166050 4.477505 24 H 7.284626 6.359423 5.007993 4.459416 6.873003 25 C 8.662848 8.033850 6.669460 6.406233 8.759540 26 H 9.124951 8.637533 7.308948 7.174408 9.440700 27 H 9.098403 8.405972 7.040185 6.694455 9.077583 28 H 9.125062 8.413718 7.042899 6.685398 9.075934 29 H 7.283203 7.044242 5.853727 6.016591 7.968239 30 H 5.007208 5.012906 4.063843 4.580731 6.023831 11 12 13 14 15 11 C 0.000000 12 O 1.216839 0.000000 13 C 1.516493 2.375841 0.000000 14 H 2.163412 3.096590 1.093121 0.000000 15 H 2.130849 2.479859 1.087797 1.779834 0.000000 16 H 2.163485 3.096543 1.093108 1.762167 1.779870 17 H 2.776505 3.983221 2.631761 2.416038 3.712538 18 H 4.671325 5.727972 4.983921 4.748273 6.071211 19 C 8.022030 8.803445 8.722838 8.615588 9.782498 20 C 8.650520 9.302686 9.512365 9.414887 10.542358 21 C 8.009484 8.528172 9.025686 8.962248 10.004380 22 C 6.639454 7.143242 7.696962 7.667088 8.655336 23 H 6.375230 6.722666 7.561166 7.561359 8.447045 24 H 8.712764 9.127811 9.810117 9.751227 10.751918 25 C 10.156956 10.798668 11.008829 10.894006 12.043608 26 H 10.616245 11.348400 11.346354 11.167357 12.406691 27 H 10.581554 11.175697 11.478195 11.455325 12.497624 28 H 10.608714 11.190708 11.520429 11.368490 12.536908 29 H 8.733781 9.584365 9.307475 9.177584 10.380617 30 H 6.404877 7.330596 6.898609 6.813019 7.970803 16 17 18 19 20 16 H 0.000000 17 H 2.420642 0.000000 18 H 4.758727 2.429699 0.000000 19 C 8.506866 6.346584 3.989292 0.000000 20 C 9.414028 7.280884 5.009041 1.395853 0.000000 21 C 9.064579 7.034607 5.004563 2.386551 1.395723 22 C 7.785614 5.842960 4.055086 2.762477 2.426641 23 H 7.784089 6.011363 4.575578 3.844507 3.394976 24 H 9.922687 7.946182 6.007917 3.374715 2.148281 25 C 10.889255 8.734312 6.406887 2.529820 1.506709 26 H 11.172085 8.944294 6.541354 2.697902 2.159551 27 H 11.307381 9.263545 6.985273 3.051691 2.156350 28 H 11.491907 9.318214 7.040249 3.390493 2.159159 29 H 8.994298 6.831965 4.445527 1.084819 2.148293 30 H 6.557415 4.439257 2.153654 2.131495 3.395001 21 22 23 24 25 21 C 0.000000 22 C 1.387790 0.000000 23 H 2.131951 1.082743 0.000000 24 H 1.084775 2.137889 2.438035 0.000000 25 C 2.529889 3.810756 4.661357 2.733379 0.000000 26 H 3.388950 4.554944 5.478616 3.711112 1.091580 27 H 3.055831 4.299414 5.114947 3.172023 1.094766 28 H 2.695168 4.064200 4.736061 2.491352 1.091542 29 H 3.374729 3.847203 4.929270 4.279004 2.732736 30 H 3.845131 3.381144 4.290386 4.929828 4.660550 26 27 28 29 30 26 H 0.000000 27 H 1.761452 0.000000 28 H 1.767810 1.761313 0.000000 29 H 2.499190 3.158319 3.716000 0.000000 30 H 4.743497 5.098717 5.484752 2.437423 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2372230 0.2022931 0.1874469 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1884421682 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.45D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.67D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000006 0.000104 0.000003 Rot= 1.000000 -0.000020 -0.000001 -0.000005 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) = -655.458503154 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0043 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 -0.000263522 -0.002103516 0.000450822 2 6 0.000293701 0.004191944 -0.000516458 3 6 0.000172426 -0.004218000 -0.000253269 4 6 -0.000201358 0.002128905 0.000319801 5 6 -0.000001931 -0.000002267 -0.000002479 6 6 0.000000226 0.000001841 0.000002231 7 6 -0.000000594 -0.000000307 -0.000000225 8 6 0.000000269 0.000000245 -0.000000571 9 1 -0.000000327 0.000000846 0.000000301 10 1 -0.000000202 0.000000503 -0.000000230 11 6 -0.000001239 0.000000379 -0.000002875 12 8 0.000001230 -0.000000016 0.000002450 13 6 -0.000000134 -0.000000717 0.000000731 14 1 -0.000000012 -0.000000246 -0.000000030 15 1 -0.000000137 -0.000000117 0.000000430 16 1 -0.000000260 -0.000000283 0.000000444 17 1 0.000000279 -0.000000180 0.000000463 18 1 -0.000000026 -0.000000144 -0.000000009 19 6 0.000000945 0.000001176 0.000000124 20 6 0.000000075 -0.000001234 -0.000000958 21 6 0.000001133 -0.000000028 0.000001633 22 6 -0.000001349 0.000000799 -0.000000677 23 1 0.000000160 0.000000481 -0.000000050 24 1 0.000000156 0.000000742 -0.000000617 25 6 0.000000091 -0.000000627 0.000000160 26 1 -0.000000064 0.000000073 -0.000000616 27 1 0.000000189 0.000000401 -0.000000077 28 1 0.000000220 0.000000463 -0.000000559 29 1 0.000000065 -0.000000607 0.000000092 30 1 -0.000000012 -0.000000509 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.004218000 RMS 0.000708546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002008079 RMS 0.000255747 Search for a local minimum. Step number 6 out of a maximum of 160 on scan point 3 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.34D-09 DEPred=-6.01D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.34D-03 DXMaxT set to 8.32D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00005 0.00145 0.00447 0.01510 0.01607 Eigenvalues --- 0.01728 0.01857 0.01932 0.02048 0.02135 Eigenvalues --- 0.02149 0.02154 0.02175 0.02188 0.02189 Eigenvalues --- 0.02199 0.02216 0.02245 0.02383 0.02552 Eigenvalues --- 0.02585 0.03555 0.06785 0.07033 0.07169 Eigenvalues --- 0.07174 0.13080 0.14903 0.15172 0.15955 Eigenvalues --- 0.15992 0.15994 0.16000 0.16001 0.16008 Eigenvalues --- 0.16011 0.16023 0.16094 0.16204 0.16306 Eigenvalues --- 0.21664 0.22016 0.22322 0.22952 0.23167 Eigenvalues --- 0.23885 0.24144 0.24927 0.24961 0.25032 Eigenvalues --- 0.26642 0.30872 0.31543 0.31775 0.34201 Eigenvalues --- 0.34267 0.34409 0.34476 0.34662 0.34718 Eigenvalues --- 0.35056 0.35255 0.35371 0.35404 0.35587 Eigenvalues --- 0.35595 0.35666 0.35699 0.37281 0.40202 Eigenvalues --- 0.41989 0.42241 0.43534 0.45141 0.45535 Eigenvalues --- 0.45658 0.45759 0.46029 0.47023 0.47971 Eigenvalues --- 0.49451 0.51418 0.941541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.33D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41362 0.41258 0.40693 0.40588 0.40550 D62 A38 A39 A49 A51 1 0.40445 0.00691 -0.00681 0.00596 -0.00547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-9.90790440D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.03530 -0.03530 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64735 -0.00001 -0.00000 -0.00000 -0.00000 2.64735 R2 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R3 2.04609 0.00000 -0.00000 0.00000 0.00000 2.04609 R4 2.80086 -0.00000 0.00000 -0.00000 -0.00000 2.80086 R5 2.64765 -0.00000 0.00000 0.00000 0.00000 2.64765 R6 2.64825 -0.00000 0.00000 0.00000 0.00000 2.64825 R7 2.65487 -0.00000 0.00000 -0.00000 -0.00000 2.65487 R8 2.62117 -0.00000 0.00000 -0.00000 -0.00000 2.62116 R9 2.04532 0.00000 -0.00000 0.00000 0.00000 2.04532 R10 2.64104 0.00001 -0.00000 0.00000 0.00000 2.64104 R11 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R12 2.64371 0.00000 0.00000 -0.00000 -0.00000 2.64371 R13 2.82502 -0.00000 -0.00000 0.00000 -0.00000 2.82502 R14 2.61323 -0.00000 -0.00000 -0.00000 -0.00000 2.61323 R15 2.04560 -0.00000 0.00000 -0.00000 -0.00000 2.04560 R16 2.04570 0.00000 -0.00000 0.00000 0.00000 2.04570 R17 2.29949 0.00000 0.00000 0.00000 0.00000 2.29949 R18 2.86576 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R22 2.63778 0.00000 -0.00000 -0.00000 -0.00000 2.63778 R23 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R24 2.63753 0.00001 0.00000 0.00000 0.00000 2.63754 R25 2.84727 0.00000 0.00000 0.00000 0.00000 2.84727 R26 2.62254 -0.00000 -0.00000 -0.00000 -0.00000 2.62254 R27 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R28 2.04609 0.00000 -0.00000 0.00000 0.00000 2.04609 R29 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 R30 2.06881 -0.00000 -0.00000 -0.00000 -0.00000 2.06881 R31 2.06272 0.00000 0.00000 0.00000 0.00000 2.06272 A1 2.11746 -0.00001 0.00000 0.00000 0.00000 2.11746 A2 2.09275 0.00001 0.00000 0.00000 0.00000 2.09275 A3 2.07248 0.00000 -0.00000 -0.00000 -0.00000 2.07248 A4 2.12175 0.00000 -0.00000 0.00000 0.00000 2.12175 A5 2.04470 0.00002 -0.00000 0.00000 -0.00000 2.04470 A6 2.11607 0.00000 0.00000 -0.00000 -0.00000 2.11607 A7 2.11933 0.00000 -0.00000 0.00000 0.00000 2.11933 A8 2.11449 -0.00000 0.00000 -0.00000 -0.00000 2.11449 A9 2.04889 0.00002 -0.00000 -0.00000 -0.00000 2.04889 A10 2.11701 -0.00001 0.00000 -0.00000 0.00000 2.11701 A11 2.09164 0.00001 0.00000 -0.00000 -0.00000 2.09164 A12 2.07397 0.00000 -0.00000 0.00000 0.00000 2.07398 A13 2.10966 -0.00000 0.00000 0.00000 0.00000 2.10966 A14 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A15 2.10100 -0.00000 -0.00000 -0.00000 -0.00000 2.10100 A16 2.06266 0.00000 -0.00000 -0.00000 -0.00000 2.06266 A17 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14569 A18 2.07482 -0.00000 0.00000 0.00000 0.00001 2.07483 A19 2.10967 -0.00000 0.00000 -0.00000 0.00000 2.10967 A20 2.06571 0.00000 -0.00000 0.00000 -0.00000 2.06571 A21 2.10774 -0.00000 0.00000 -0.00000 0.00000 2.10774 A22 2.11838 -0.00001 0.00000 0.00000 0.00000 2.11838 A23 2.08897 0.00000 0.00000 -0.00000 0.00000 2.08897 A24 2.07549 0.00001 -0.00000 -0.00000 -0.00000 2.07549 A25 2.10673 0.00000 -0.00000 0.00001 0.00001 2.10673 A26 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A27 2.10030 -0.00000 -0.00000 -0.00001 -0.00001 2.10029 A28 1.93652 -0.00000 -0.00000 0.00000 -0.00000 1.93652 A29 1.89707 -0.00000 -0.00000 -0.00000 -0.00000 1.89707 A30 1.93664 -0.00000 0.00000 -0.00000 -0.00000 1.93664 A31 1.90923 0.00000 0.00000 0.00000 0.00000 1.90924 A32 1.87483 0.00000 -0.00000 0.00000 0.00000 1.87483 A33 1.90931 0.00000 0.00000 0.00000 0.00000 1.90931 A34 2.11795 -0.00000 -0.00000 -0.00000 -0.00000 2.11795 A35 2.08009 0.00000 -0.00000 0.00000 0.00000 2.08009 A36 2.08515 0.00000 0.00000 -0.00000 -0.00000 2.08515 A37 2.05076 0.00001 -0.00000 -0.00000 -0.00000 2.05076 A38 2.11602 -0.00000 0.00000 0.00000 0.00000 2.11602 A39 2.11627 -0.00000 -0.00000 -0.00000 -0.00000 2.11627 A40 2.11769 -0.00000 0.00000 0.00000 0.00000 2.11769 A41 2.08538 0.00000 -0.00000 -0.00000 -0.00000 2.08537 A42 2.08005 -0.00000 0.00000 0.00000 0.00000 2.08005 A43 2.11766 -0.00001 0.00000 -0.00000 -0.00000 2.11766 A44 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 2.07312 0.00001 -0.00000 0.00000 0.00000 2.07312 A46 1.94486 0.00000 -0.00000 0.00000 0.00000 1.94486 A47 1.93696 0.00000 0.00000 0.00000 0.00000 1.93696 A48 1.94435 -0.00000 -0.00000 -0.00000 -0.00000 1.94435 A49 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A50 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A51 1.87341 0.00000 -0.00000 0.00000 0.00000 1.87341 D1 -3.12064 -0.00041 -0.00000 0.00001 0.00001 -3.12063 D2 -0.01790 0.00035 -0.00000 0.00001 0.00001 -0.01789 D3 0.05493 -0.00046 -0.00000 -0.00000 -0.00000 0.05493 D4 -3.12551 0.00030 -0.00000 0.00000 0.00000 -3.12551 D5 0.00781 -0.00015 0.00000 -0.00002 -0.00002 0.00779 D6 -3.13026 -0.00010 -0.00000 -0.00001 -0.00001 -3.13027 D7 3.11581 -0.00010 0.00000 -0.00001 -0.00001 3.11580 D8 -0.02226 -0.00005 -0.00000 0.00000 0.00000 -0.02226 D9 0.41888 0.00201 0.00000 0.00000 0.00000 0.41888 D10 -2.68863 0.00122 0.00000 0.00001 0.00001 -2.68862 D11 -2.68228 0.00122 0.00000 -0.00000 -0.00000 -2.68228 D12 0.49340 0.00043 0.00000 0.00000 0.00000 0.49341 D13 0.01513 -0.00035 0.00000 0.00000 0.00000 0.01513 D14 -3.09309 -0.00030 0.00000 -0.00000 -0.00000 -3.09310 D15 3.11800 0.00041 -0.00000 0.00000 0.00000 3.11801 D16 0.00978 0.00045 -0.00000 0.00000 0.00000 0.00978 D17 -3.12275 -0.00041 0.00000 0.00001 0.00001 -3.12274 D18 0.05500 -0.00046 0.00000 0.00001 0.00001 0.05501 D19 -0.01401 0.00035 0.00000 0.00000 0.00000 -0.01401 D20 -3.11945 0.00030 -0.00000 0.00001 0.00000 -3.11944 D21 3.12361 0.00040 -0.00000 -0.00000 -0.00000 3.12361 D22 0.01066 0.00045 -0.00000 -0.00001 -0.00001 0.01065 D23 0.01478 -0.00035 -0.00000 0.00000 0.00000 0.01478 D24 -3.09818 -0.00030 -0.00000 -0.00000 -0.00000 -3.09818 D25 0.00557 -0.00015 0.00000 -0.00002 -0.00002 0.00555 D26 -3.12875 -0.00010 -0.00000 0.00001 0.00000 -3.12875 D27 3.11137 -0.00010 0.00000 -0.00002 -0.00002 3.11135 D28 -0.02295 -0.00005 0.00000 0.00000 0.00000 -0.02295 D29 0.00262 -0.00006 -0.00000 0.00002 0.00002 0.00264 D30 3.14145 0.00001 -0.00000 0.00001 0.00000 3.14145 D31 3.13682 -0.00011 -0.00000 0.00000 0.00000 3.13682 D32 -0.00753 -0.00004 -0.00000 -0.00002 -0.00002 -0.00755 D33 -0.00187 0.00006 0.00000 -0.00002 -0.00002 -0.00188 D34 3.12739 0.00011 0.00000 -0.00001 -0.00001 3.12738 D35 -3.14081 -0.00001 0.00000 -0.00000 0.00000 -3.14081 D36 -0.01155 0.00004 0.00000 0.00000 0.00001 -0.01155 D37 -3.14101 -0.00003 0.00000 0.00002 0.00002 -3.14100 D38 0.00052 -0.00003 0.00000 0.00002 0.00002 0.00054 D39 -0.00220 0.00003 0.00000 -0.00000 0.00000 -0.00220 D40 3.13933 0.00003 0.00000 -0.00000 0.00000 3.13933 D41 -0.00708 0.00015 -0.00000 0.00000 0.00000 -0.00708 D42 3.10609 0.00010 0.00000 0.00001 0.00001 3.10610 D43 -3.13604 0.00010 -0.00000 -0.00000 -0.00000 -3.13605 D44 -0.02287 0.00005 -0.00000 0.00000 0.00000 -0.02287 D45 1.04131 0.00000 -0.00000 -0.00001 -0.00001 1.04131 D46 3.14138 -0.00000 -0.00000 -0.00001 -0.00001 3.14138 D47 -1.04157 0.00000 -0.00000 -0.00001 -0.00001 -1.04157 D48 -2.10034 -0.00000 -0.00000 -0.00001 -0.00001 -2.10034 D49 -0.00027 -0.00000 -0.00000 -0.00001 -0.00001 -0.00027 D50 2.09997 0.00000 -0.00000 -0.00001 -0.00001 2.09996 D51 0.00559 -0.00006 -0.00000 0.00001 0.00001 0.00560 D52 -3.11865 0.00000 0.00000 0.00000 0.00000 -3.11865 D53 -3.13954 -0.00011 0.00000 -0.00000 0.00000 -3.13954 D54 0.01941 -0.00005 0.00000 -0.00001 -0.00001 0.01940 D55 -0.00837 0.00006 -0.00000 0.00000 0.00000 -0.00837 D56 3.11987 0.00011 0.00000 -0.00001 -0.00001 3.11986 D57 3.11587 -0.00000 -0.00000 0.00001 0.00001 3.11588 D58 -0.03908 0.00005 0.00000 0.00000 0.00000 -0.03908 D59 -0.53029 -0.00003 0.00003 0.00001 0.00004 -0.53025 D60 1.55672 -0.00003 0.00003 0.00001 0.00004 1.55677 D61 -2.64000 -0.00003 0.00003 0.00001 0.00004 -2.63996 D62 2.62931 0.00003 0.00003 -0.00001 0.00003 2.62934 D63 -1.56687 0.00003 0.00003 -0.00000 0.00003 -1.56683 D64 0.51960 0.00003 0.00003 -0.00000 0.00003 0.51963 D65 -0.00217 0.00015 0.00000 -0.00001 -0.00001 -0.00217 D66 3.10640 0.00010 0.00000 -0.00000 -0.00000 3.10640 D67 -3.13044 0.00010 -0.00000 0.00000 0.00000 -3.13044 D68 -0.02187 0.00005 -0.00000 0.00001 0.00001 -0.02187 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-8.052114D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4009 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3877 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4822 -DE/DX = 0.0 ! ! R5 R(2,22) 1.4011 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4014 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4049 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3871 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0823 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3976 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.399 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4949 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3829 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0825 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2168 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3959 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3957 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5067 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3878 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0827 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.3218 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.9057 -DE/DX = 0.0 ! ! A3 A(19,1,30) 118.7446 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5671 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.1525 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.2421 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4285 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.1514 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.3927 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.296 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.8423 -DE/DX = 0.0 ! ! A12 A(5,4,18) 118.83 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8746 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.7454 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3786 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.1819 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.9393 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.8786 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.8753 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3564 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.7645 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.3741 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.6894 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.9166 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7065 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9551 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3384 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9546 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6941 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9612 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3911 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4197 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3954 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.3495 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.1802 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.47 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.5 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.2389 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.2535 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.3346 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4832 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.1778 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.3332 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.8586 -DE/DX = 0.0 ! ! A45 A(21,22,23) 118.7812 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4322 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9797 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4029 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.348 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1454 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3385 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -178.7993 -DE/DX = -0.0004 ! ! D2 D(19,1,2,22) -1.0254 -DE/DX = 0.0003 ! ! D3 D(30,1,2,3) 3.1474 -DE/DX = -0.0005 ! ! D4 D(30,1,2,22) -179.0786 -DE/DX = 0.0003 ! ! D5 D(2,1,19,20) 0.4474 -DE/DX = -0.0002 ! ! D6 D(2,1,19,29) -179.3507 -DE/DX = -0.0001 ! ! D7 D(30,1,19,20) 178.5227 -DE/DX = -0.0001 ! ! D8 D(30,1,19,29) -1.2754 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 24.0001 -DE/DX = 0.002 ! ! D10 D(1,2,3,8) -154.0469 -DE/DX = 0.0012 ! ! D11 D(22,2,3,4) -153.6832 -DE/DX = 0.0012 ! ! D12 D(22,2,3,8) 28.2698 -DE/DX = 0.0004 ! ! D13 D(1,2,22,21) 0.8667 -DE/DX = -0.0003 ! ! D14 D(1,2,22,23) -177.2213 -DE/DX = -0.0003 ! ! D15 D(3,2,22,21) 178.6483 -DE/DX = 0.0004 ! ! D16 D(3,2,22,23) 0.5604 -DE/DX = 0.0005 ! ! D17 D(2,3,4,5) -178.9202 -DE/DX = -0.0004 ! ! D18 D(2,3,4,18) 3.1512 -DE/DX = -0.0005 ! ! D19 D(8,3,4,5) -0.8026 -DE/DX = 0.0003 ! ! D20 D(8,3,4,18) -178.7312 -DE/DX = 0.0003 ! ! D21 D(2,3,8,7) 178.9698 -DE/DX = 0.0004 ! ! D22 D(2,3,8,9) 0.6107 -DE/DX = 0.0005 ! ! D23 D(4,3,8,7) 0.8467 -DE/DX = -0.0003 ! ! D24 D(4,3,8,9) -177.5125 -DE/DX = -0.0003 ! ! D25 D(3,4,5,6) 0.319 -DE/DX = -0.0001 ! ! D26 D(3,4,5,17) -179.2643 -DE/DX = -0.0001 ! ! D27 D(18,4,5,6) 178.2681 -DE/DX = -0.0001 ! ! D28 D(18,4,5,17) -1.3152 -DE/DX = -0.0001 ! ! D29 D(4,5,6,7) 0.1501 -DE/DX = -0.0001 ! ! D30 D(4,5,6,11) 179.9919 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.7266 -DE/DX = -0.0001 ! ! D32 D(17,5,6,11) -0.4316 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.1069 -DE/DX = 0.0001 ! ! D34 D(5,6,7,10) 179.1864 -DE/DX = 0.0001 ! ! D35 D(11,6,7,8) -179.9553 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.662 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.9669 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0297 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.1262 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.8704 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.4059 -DE/DX = 0.0002 ! ! D42 D(6,7,8,9) 177.9656 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) -179.6821 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) -1.3106 -DE/DX = 0.0001 ! ! D45 D(6,11,13,14) 59.6629 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9881 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6773 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3405 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0153 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3193 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3203 -DE/DX = -0.0001 ! ! D52 D(1,19,20,25) -178.6856 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.8822 -DE/DX = -0.0001 ! ! D54 D(29,19,20,25) 1.1119 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.4794 -DE/DX = 0.0001 ! ! D56 D(19,20,21,24) 178.7554 -DE/DX = 0.0001 ! ! D57 D(25,20,21,22) 178.5264 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -2.2389 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -30.3832 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 89.1937 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -151.2607 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 150.6482 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.7748 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 29.7707 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.1242 -DE/DX = 0.0002 ! ! D66 D(20,21,22,23) 177.9838 -DE/DX = 0.0001 ! ! D67 D(24,21,22,2) -179.3613 -DE/DX = 0.0001 ! ! D68 D(24,21,22,23) -1.2532 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03068296 RMS(Int)= 0.01313794 Iteration 2 RMS(Cart)= 0.00186103 RMS(Int)= 0.01312428 Iteration 3 RMS(Cart)= 0.00001817 RMS(Int)= 0.01312428 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01312428 Iteration 1 RMS(Cart)= 0.01910073 RMS(Int)= 0.00773132 Iteration 2 RMS(Cart)= 0.01132419 RMS(Int)= 0.00861612 Iteration 3 RMS(Cart)= 0.00669623 RMS(Int)= 0.00981327 Iteration 4 RMS(Cart)= 0.00395325 RMS(Int)= 0.01067685 Iteration 5 RMS(Cart)= 0.00233162 RMS(Int)= 0.01122711 Iteration 6 RMS(Cart)= 0.00137440 RMS(Int)= 0.01156341 Iteration 7 RMS(Cart)= 0.00080987 RMS(Int)= 0.01176533 Iteration 8 RMS(Cart)= 0.00047713 RMS(Int)= 0.01188551 Iteration 9 RMS(Cart)= 0.00028106 RMS(Int)= 0.01195672 Iteration 10 RMS(Cart)= 0.00016555 RMS(Int)= 0.01199880 Iteration 11 RMS(Cart)= 0.00009751 RMS(Int)= 0.01202364 Iteration 12 RMS(Cart)= 0.00005743 RMS(Int)= 0.01203828 Iteration 13 RMS(Cart)= 0.00003383 RMS(Int)= 0.01204691 Iteration 14 RMS(Cart)= 0.00001992 RMS(Int)= 0.01205200 Iteration 15 RMS(Cart)= 0.00001173 RMS(Int)= 0.01205499 Iteration 16 RMS(Cart)= 0.00000691 RMS(Int)= 0.01205676 Iteration 17 RMS(Cart)= 0.00000407 RMS(Int)= 0.01205780 Iteration 18 RMS(Cart)= 0.00000240 RMS(Int)= 0.01205841 Iteration 19 RMS(Cart)= 0.00000141 RMS(Int)= 0.01205877 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.01205898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047081 -0.401882 0.032914 2 6 0 0.011392 -0.010378 1.377165 3 6 0 1.278629 -0.058506 2.144517 4 6 0 2.508911 0.240050 1.542793 5 6 0 3.690112 0.221394 2.269674 6 6 0 3.688294 -0.085512 3.633242 7 6 0 2.462407 -0.368604 4.245160 8 6 0 1.285756 -0.350339 3.518881 9 1 0 0.357879 -0.597049 4.019095 10 1 0 2.457822 -0.609170 5.300654 11 6 0 4.932889 -0.118166 4.460745 12 8 0 4.883809 -0.387611 5.646500 13 6 0 6.262490 0.190244 3.799464 14 1 0 6.261042 1.194846 3.368197 15 1 0 7.048709 0.119698 4.547932 16 1 0 6.468734 -0.513668 2.988788 17 1 0 4.616795 0.460931 1.763551 18 1 0 2.544084 0.519480 0.497549 19 6 0 -1.241151 -0.378952 -0.673787 20 6 0 -2.433741 0.025962 -0.071459 21 6 0 -2.381532 0.407190 1.270385 22 6 0 -1.190104 0.382653 1.981657 23 1 0 -1.192309 0.708868 3.014224 24 1 0 -3.287604 0.736946 1.767732 25 6 0 -3.734006 0.021908 -0.832708 26 1 0 -3.573961 0.208442 -1.896470 27 1 0 -4.237754 -0.946210 -0.743094 28 1 0 -4.419890 0.781970 -0.453534 29 1 0 -1.246703 -0.690153 -1.713249 30 1 0 0.846390 -0.756066 -0.466272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401323 0.000000 3 C 2.516800 1.482240 0.000000 4 C 3.037254 2.515502 1.401714 0.000000 5 C 4.399793 3.792528 2.430897 1.387061 0.000000 6 C 5.197642 4.314527 2.832582 2.422171 1.397681 7 C 4.903230 3.789618 2.431089 2.770454 2.399563 8 C 3.732437 2.515259 1.405025 2.397831 2.769174 9 H 4.011449 2.728375 2.156815 3.385225 3.851506 10 H 5.836659 4.662332 3.413931 3.852960 3.375679 11 C 6.669804 5.808719 4.326903 3.810306 2.541768 12 O 7.471696 6.489220 5.036817 4.782731 3.633009 13 C 7.372123 6.707012 5.257337 4.379999 2.993051 14 H 7.312050 6.668951 5.281357 4.280446 2.960413 15 H 8.426605 7.719749 6.253158 5.445650 4.059677 16 H 7.155804 6.674421 5.277988 4.282428 2.962800 17 H 5.048890 4.645554 3.399751 2.130891 1.082719 18 H 2.789074 2.732948 2.155910 1.082522 2.131352 19 C 1.387715 2.431278 3.794049 4.399927 5.774230 20 C 2.426950 2.842271 4.324277 5.203985 6.559014 21 C 2.763258 2.431429 3.791801 4.900875 6.156131 22 C 2.391568 1.401241 2.513123 3.727687 4.891366 23 H 3.381350 2.155499 2.729613 4.010478 4.962864 24 H 3.848053 3.405056 4.650289 5.822121 7.014717 25 C 3.810815 4.348860 5.830681 6.683158 8.048732 26 H 4.066190 4.859971 6.320480 6.987908 8.373988 27 H 4.296536 4.840095 6.289420 7.221495 8.561024 28 H 4.556269 4.859581 6.318970 7.230995 8.573344 29 H 2.138054 3.405224 4.653884 5.056849 6.408333 30 H 1.083016 2.156741 2.736720 2.791516 4.065412 6 7 8 9 10 6 C 0.000000 7 C 1.399065 0.000000 8 C 2.419794 1.382868 0.000000 9 H 3.391492 2.128928 1.082606 0.000000 10 H 2.137414 1.082570 2.148358 2.460143 0.000000 11 C 1.494939 2.492484 3.773936 4.621158 2.659415 12 O 2.360874 2.797731 4.180208 4.814183 2.460511 13 C 2.594254 3.866728 5.013864 5.960914 4.167509 14 H 2.885931 4.200366 5.211888 6.203378 4.631776 15 H 3.488718 4.622150 5.872947 6.749860 4.708936 16 H 2.886084 4.201210 5.212574 6.197664 4.630470 17 H 2.157883 3.389380 3.851644 4.934082 4.279880 18 H 3.392316 3.852267 3.386507 4.292717 4.934684 19 C 6.552559 6.157312 4.895359 4.962620 7.030600 20 C 7.156574 6.539201 5.183320 4.991384 7.293173 21 C 6.532124 5.737150 4.367904 4.008525 6.379294 22 C 5.171623 4.362187 3.005032 2.739931 5.030588 23 H 4.983424 4.004136 2.741789 2.262359 4.504269 24 H 7.267718 6.357871 5.016407 4.487507 6.877753 25 C 8.662955 8.020772 6.653789 6.377038 8.738141 26 H 9.132605 8.630779 7.297610 7.148573 9.426000 27 H 9.094799 8.373081 7.002047 6.627232 9.026141 28 H 9.121234 8.412346 7.043905 6.688286 9.074627 29 H 7.301010 7.025918 5.822715 5.953412 7.932521 30 H 5.033098 4.995921 4.029777 4.514692 5.989634 11 12 13 14 15 11 C 0.000000 12 O 1.216974 0.000000 13 C 1.516656 2.376177 0.000000 14 H 2.163713 3.097032 1.093261 0.000000 15 H 2.130933 2.480122 1.087806 1.779926 0.000000 16 H 2.163769 3.096984 1.093263 1.762415 1.780015 17 H 2.776711 3.983543 2.631829 2.411860 3.712603 18 H 4.671178 5.727899 4.983732 4.744736 6.071003 19 C 8.034313 8.801207 8.754346 8.665874 9.810034 20 C 8.650369 9.295840 9.520266 9.423204 10.548195 21 C 7.997196 8.518643 9.009019 8.928343 9.987713 22 C 6.624782 7.135601 7.673500 7.622449 8.633247 23 H 6.347792 6.711956 7.513960 7.477561 8.403199 24 H 8.692528 9.114903 9.779116 9.692668 10.721468 25 C 10.156541 10.789559 11.018860 10.905245 12.051049 26 H 10.624846 11.348372 11.366607 11.198973 12.424947 27 H 10.576687 11.150869 11.497021 11.476566 12.510611 28 H 10.603530 11.186472 11.513095 11.351582 12.529247 29 H 8.754012 9.583351 9.356980 9.259619 10.424591 30 H 6.432875 7.335018 6.958889 6.915755 8.023587 16 17 18 19 20 16 H 0.000000 17 H 2.425021 0.000000 18 H 4.761989 2.429469 0.000000 19 C 8.536681 6.400121 4.062907 0.000000 20 C 9.429229 7.298392 5.034488 1.396075 0.000000 21 C 9.062455 7.015888 4.987141 2.387110 1.395925 22 C 7.776600 5.811521 4.020630 2.762975 2.426757 23 H 7.758017 5.947382 4.508898 3.845408 3.395432 24 H 9.911667 7.909218 5.972373 3.375531 2.148768 25 C 10.908096 8.756094 6.436736 2.529875 1.506720 26 H 11.191198 8.974853 6.577123 2.698516 2.159645 27 H 11.346494 9.309477 7.048459 3.050609 2.156543 28 H 11.493058 9.310220 7.033519 3.391258 2.159240 29 H 9.037049 6.913302 4.552022 1.085061 2.148802 30 H 6.603555 4.546333 2.331980 2.131456 3.395100 21 22 23 24 25 21 C 0.000000 22 C 1.387808 0.000000 23 H 2.132191 1.082874 0.000000 24 H 1.084924 2.137941 2.438194 0.000000 25 C 2.529946 3.810803 4.661655 2.733650 0.000000 26 H 3.389743 4.555545 5.480658 3.713178 1.091787 27 H 3.054726 4.298642 5.111895 3.168603 1.095010 28 H 2.695786 4.064619 4.737929 2.493616 1.091744 29 H 3.375510 3.847914 4.930438 4.280083 2.732958 30 H 3.845598 3.381767 4.291408 4.930493 4.660423 26 27 28 29 30 26 H 0.000000 27 H 1.761851 0.000000 28 H 1.768218 1.761711 0.000000 29 H 2.501434 3.154862 3.717949 0.000000 30 H 4.745024 5.095225 5.486294 2.437280 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2371945 0.2017352 0.1878895 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8952788619 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.60D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 9.94D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.003597 0.006484 -0.009018 Rot= 0.999996 -0.002746 0.000084 0.000072 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. SCF Done: E(RB3LYP) = -655.458836395 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0043 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 0.001018055 0.000618423 0.000268748 2 6 -0.001418971 -0.004884264 0.000468175 3 6 0.000385000 0.005269913 0.001310469 4 6 -0.000650292 -0.000730262 -0.000767127 5 6 0.000387786 -0.000214615 0.000275747 6 6 -0.000299973 0.000063993 -0.000203498 7 6 0.000345549 -0.000026422 0.000031226 8 6 -0.000332412 -0.001967368 -0.000680743 9 1 -0.000419113 -0.000100951 -0.000263816 10 1 0.000002495 0.000054587 -0.000045551 11 6 0.000150760 -0.000024589 0.000273814 12 8 0.000030136 0.000055567 -0.000324633 13 6 -0.000039873 -0.000013281 -0.000016741 14 1 -0.000007176 -0.000086589 0.000037390 15 1 -0.000001978 0.000003163 -0.000006288 16 1 -0.000039608 0.000067020 0.000073002 17 1 -0.000101416 0.000089328 0.000074246 18 1 -0.000677809 -0.000364011 -0.000580514 19 6 -0.000566135 0.000177857 -0.000076405 20 6 0.000302110 -0.000124446 0.000077766 21 6 -0.000074394 0.000014602 -0.000367026 22 6 0.000819546 0.001752152 -0.000188412 23 1 0.000417030 0.000077731 0.000213690 24 1 0.000069081 -0.000057725 -0.000050999 25 6 -0.000173118 -0.000022282 -0.000087949 26 1 -0.000049878 -0.000006362 0.000145321 27 1 0.000063274 0.000142593 -0.000020742 28 1 0.000080523 -0.000092647 -0.000084538 29 1 -0.000026681 -0.000043417 0.000178689 30 1 0.000807482 0.000372304 0.000336698 ------------------------------------------------------------------- Cartesian Forces: Max 0.005269913 RMS 0.000887261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001896591 RMS 0.000468315 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 4 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00005 0.00145 0.00447 0.01510 0.01608 Eigenvalues --- 0.01728 0.01858 0.01932 0.02049 0.02135 Eigenvalues --- 0.02149 0.02155 0.02175 0.02188 0.02189 Eigenvalues --- 0.02198 0.02216 0.02245 0.02384 0.02555 Eigenvalues --- 0.02585 0.03555 0.06785 0.07034 0.07168 Eigenvalues --- 0.07175 0.13073 0.14903 0.15169 0.15954 Eigenvalues --- 0.15992 0.15994 0.16000 0.16001 0.16008 Eigenvalues --- 0.16011 0.16023 0.16094 0.16204 0.16304 Eigenvalues --- 0.21657 0.22015 0.22314 0.22950 0.23167 Eigenvalues --- 0.23860 0.24128 0.24925 0.24954 0.25031 Eigenvalues --- 0.26642 0.30870 0.31535 0.31775 0.34200 Eigenvalues --- 0.34265 0.34409 0.34475 0.34660 0.34712 Eigenvalues --- 0.35056 0.35255 0.35371 0.35404 0.35587 Eigenvalues --- 0.35595 0.35666 0.35699 0.37279 0.40178 Eigenvalues --- 0.41989 0.42242 0.43524 0.45129 0.45532 Eigenvalues --- 0.45658 0.45760 0.46029 0.47009 0.47971 Eigenvalues --- 0.49417 0.51410 0.941551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.37937460D-04 EMin= 5.32875627D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03389619 RMS(Int)= 0.00037762 Iteration 2 RMS(Cart)= 0.00111167 RMS(Int)= 0.00008087 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00008087 Iteration 1 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000977 Iteration 2 RMS(Cart)= 0.00001446 RMS(Int)= 0.00001089 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00001240 Iteration 4 RMS(Cart)= 0.00000503 RMS(Int)= 0.00001350 Iteration 5 RMS(Cart)= 0.00000297 RMS(Int)= 0.00001419 Iteration 6 RMS(Cart)= 0.00000175 RMS(Int)= 0.00001462 Iteration 7 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001488 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64812 -0.00118 0.00000 -0.00254 -0.00251 2.64561 R2 2.62240 0.00028 0.00000 0.00066 0.00066 2.62306 R3 2.04660 0.00039 0.00000 0.00078 0.00078 2.04738 R4 2.80103 -0.00157 0.00000 -0.00414 -0.00414 2.79689 R5 2.64796 -0.00087 0.00000 -0.00204 -0.00201 2.64595 R6 2.64886 -0.00106 0.00000 -0.00218 -0.00214 2.64671 R7 2.65511 -0.00081 0.00000 -0.00210 -0.00206 2.65305 R8 2.62117 0.00023 0.00000 0.00035 0.00035 2.62152 R9 2.04567 0.00044 0.00000 0.00095 0.00095 2.04662 R10 2.64123 0.00011 0.00000 0.00061 0.00058 2.64181 R11 2.04604 -0.00010 0.00000 -0.00030 -0.00030 2.04574 R12 2.64385 0.00022 0.00000 0.00048 0.00044 2.64429 R13 2.82503 0.00010 0.00000 0.00042 0.00042 2.82544 R14 2.61324 0.00022 0.00000 0.00057 0.00057 2.61381 R15 2.04576 -0.00006 0.00000 -0.00017 -0.00017 2.04559 R16 2.04583 0.00026 0.00000 0.00119 0.00119 2.04702 R17 2.29975 -0.00033 0.00000 -0.00021 -0.00021 2.29954 R18 2.86607 -0.00012 0.00000 -0.00040 -0.00040 2.86567 R19 2.06596 -0.00009 0.00000 -0.00025 -0.00025 2.06571 R20 2.05566 -0.00001 0.00000 -0.00003 -0.00003 2.05563 R21 2.06597 -0.00011 0.00000 -0.00037 -0.00037 2.06560 R22 2.63820 -0.00006 0.00000 -0.00005 -0.00008 2.63812 R23 2.05047 -0.00016 0.00000 -0.00043 -0.00043 2.05004 R24 2.63792 0.00012 0.00000 0.00043 0.00040 2.63831 R25 2.84729 0.00009 0.00000 0.00052 0.00052 2.84780 R26 2.62258 0.00019 0.00000 0.00037 0.00038 2.62295 R27 2.05021 -0.00010 0.00000 -0.00030 -0.00030 2.04991 R28 2.04634 0.00023 0.00000 0.00112 0.00112 2.04745 R29 2.06318 -0.00015 0.00000 -0.00031 -0.00031 2.06287 R30 2.06927 -0.00016 0.00000 -0.00064 -0.00064 2.06863 R31 2.06310 -0.00014 0.00000 -0.00036 -0.00036 2.06274 A1 2.11742 -0.00047 0.00000 -0.00345 -0.00341 2.11401 A2 2.09335 -0.00055 0.00000 -0.00492 -0.00494 2.08840 A3 2.07207 0.00102 0.00000 0.00839 0.00837 2.08044 A4 2.12142 -0.00185 0.00000 -0.00260 -0.00299 2.11843 A5 2.04476 0.00125 0.00000 0.00673 0.00646 2.05122 A6 2.11630 0.00063 0.00000 -0.00240 -0.00279 2.11351 A7 2.11909 -0.00190 0.00000 -0.00255 -0.00298 2.11611 A8 2.11470 0.00058 0.00000 -0.00252 -0.00295 2.11175 A9 2.04845 0.00136 0.00000 0.00715 0.00686 2.05531 A10 2.11719 -0.00050 0.00000 -0.00362 -0.00356 2.11363 A11 2.09208 -0.00052 0.00000 -0.00488 -0.00490 2.08717 A12 2.07350 0.00102 0.00000 0.00852 0.00849 2.08199 A13 2.10959 -0.00026 0.00000 -0.00102 -0.00104 2.10855 A14 2.07250 0.00013 0.00000 0.00147 0.00148 2.07397 A15 2.10103 0.00013 0.00000 -0.00043 -0.00042 2.10061 A16 2.06266 0.00026 0.00000 0.00271 0.00265 2.06532 A17 2.14568 -0.00014 0.00000 -0.00167 -0.00165 2.14404 A18 2.07483 -0.00012 0.00000 -0.00102 -0.00100 2.07383 A19 2.10967 -0.00013 0.00000 -0.00107 -0.00109 2.10859 A20 2.06589 0.00006 0.00000 -0.00045 -0.00044 2.06545 A21 2.10760 0.00007 0.00000 0.00150 0.00151 2.10911 A22 2.11858 -0.00071 0.00000 -0.00365 -0.00360 2.11498 A23 2.08857 -0.00007 0.00000 -0.00395 -0.00398 2.08459 A24 2.07555 0.00078 0.00000 0.00776 0.00772 2.08328 A25 2.10667 -0.00000 0.00000 0.00017 0.00017 2.10685 A26 2.07609 0.00003 0.00000 0.00051 0.00051 2.07660 A27 2.10042 -0.00003 0.00000 -0.00068 -0.00068 2.09974 A28 1.93659 -0.00001 0.00000 -0.00002 -0.00002 1.93658 A29 1.89698 0.00001 0.00000 -0.00024 -0.00024 1.89674 A30 1.93667 -0.00002 0.00000 0.00008 0.00008 1.93675 A31 1.90919 0.00000 0.00000 0.00018 0.00018 1.90936 A32 1.87485 0.00001 0.00000 -0.00004 -0.00004 1.87480 A33 1.90933 0.00001 0.00000 0.00005 0.00005 1.90937 A34 2.11779 -0.00018 0.00000 -0.00079 -0.00082 2.11697 A35 2.08004 0.00010 0.00000 0.00112 0.00113 2.08117 A36 2.08533 0.00008 0.00000 -0.00031 -0.00030 2.08503 A37 2.05103 0.00014 0.00000 0.00226 0.00221 2.05324 A38 2.11581 -0.00006 0.00000 -0.00087 -0.00085 2.11496 A39 2.11609 -0.00007 0.00000 -0.00128 -0.00126 2.11484 A40 2.11758 -0.00005 0.00000 -0.00072 -0.00074 2.11684 A41 2.08567 0.00001 0.00000 -0.00067 -0.00066 2.08502 A42 2.07991 0.00004 0.00000 0.00137 0.00138 2.08129 A43 2.11762 -0.00067 0.00000 -0.00361 -0.00356 2.11406 A44 2.09163 -0.00008 0.00000 -0.00395 -0.00398 2.08765 A45 2.07331 0.00075 0.00000 0.00772 0.00770 2.08101 A46 1.94476 0.00002 0.00000 0.00011 0.00011 1.94486 A47 1.93696 0.00001 0.00000 0.00035 0.00035 1.93731 A48 1.94423 0.00003 0.00000 -0.00005 -0.00005 1.94418 A49 1.87363 -0.00001 0.00000 0.00000 0.00000 1.87363 A50 1.88761 -0.00004 0.00000 -0.00059 -0.00059 1.88702 A51 1.87347 -0.00001 0.00000 0.00017 0.00017 1.87363 D1 3.11998 0.00049 0.00000 0.02373 0.02381 -3.13939 D2 0.01846 -0.00054 0.00000 -0.02477 -0.02485 -0.00639 D3 0.00733 0.00041 0.00000 0.02279 0.02286 0.03018 D4 -3.09420 -0.00061 0.00000 -0.02572 -0.02580 -3.12000 D5 -0.00803 0.00025 0.00000 0.01148 0.01146 0.00344 D6 -3.14093 0.00018 0.00000 0.00845 0.00843 -3.13250 D7 3.10498 0.00030 0.00000 0.01220 0.01219 3.11717 D8 -0.02793 0.00023 0.00000 0.00916 0.00916 -0.01877 D9 0.62832 -0.00074 0.00000 0.00000 0.00001 0.62832 D10 -2.56109 0.00046 0.00000 0.05309 0.05299 -2.50810 D11 -2.55498 0.00033 0.00000 0.05069 0.05061 -2.50437 D12 0.53880 0.00154 0.00000 0.10378 0.10359 0.64239 D13 -0.02120 0.00051 0.00000 0.02340 0.02348 0.00228 D14 -3.12433 0.00044 0.00000 0.01810 0.01820 -3.10613 D15 -3.12285 -0.00045 0.00000 -0.02495 -0.02503 3.13530 D16 0.05720 -0.00052 0.00000 -0.03025 -0.03031 0.02689 D17 3.11789 0.00058 0.00000 0.02627 0.02635 -3.13894 D18 0.00750 0.00049 0.00000 0.02528 0.02535 0.03285 D19 0.02236 -0.00057 0.00000 -0.02464 -0.02472 -0.00236 D20 -3.08802 -0.00066 0.00000 -0.02563 -0.02572 -3.11374 D21 -3.11736 -0.00050 0.00000 -0.02665 -0.02673 3.13909 D22 0.05795 -0.00059 0.00000 -0.03236 -0.03242 0.02553 D23 -0.02172 0.00057 0.00000 0.02412 0.02421 0.00249 D24 -3.12958 0.00048 0.00000 0.01841 0.01852 -3.11107 D25 -0.01001 0.00024 0.00000 0.01058 0.01056 0.00055 D26 -3.13927 0.00019 0.00000 0.00883 0.00881 -3.13046 D27 3.10070 0.00030 0.00000 0.01133 0.01132 3.11202 D28 -0.02856 0.00025 0.00000 0.00958 0.00957 -0.01899 D29 -0.00380 0.00014 0.00000 0.00500 0.00499 0.00119 D30 -3.14093 0.00000 0.00000 -0.00137 -0.00137 3.14089 D31 3.12526 0.00018 0.00000 0.00679 0.00678 3.13203 D32 -0.01187 0.00005 0.00000 0.00043 0.00042 -0.01145 D33 0.00447 -0.00014 0.00000 -0.00553 -0.00552 -0.00106 D34 3.13892 -0.00019 0.00000 -0.00835 -0.00833 3.13059 D35 -3.14141 -0.00001 0.00000 0.00057 0.00057 -3.14084 D36 -0.00695 -0.00005 0.00000 -0.00225 -0.00224 -0.00919 D37 3.13854 0.00009 0.00000 0.00717 0.00716 -3.13749 D38 -0.00311 0.00008 0.00000 0.00722 0.00721 0.00410 D39 0.00145 -0.00005 0.00000 0.00075 0.00076 0.00221 D40 -3.14020 -0.00006 0.00000 0.00080 0.00081 -3.13939 D41 0.00865 -0.00023 0.00000 -0.00948 -0.00946 -0.00080 D42 3.11677 -0.00017 0.00000 -0.00403 -0.00400 3.11277 D43 -3.12563 -0.00019 0.00000 -0.00658 -0.00657 -3.13220 D44 -0.01752 -0.00012 0.00000 -0.00113 -0.00111 -0.01863 D45 1.04138 0.00000 0.00000 -0.00202 -0.00202 1.03936 D46 3.14138 0.00001 0.00000 -0.00197 -0.00197 3.13941 D47 -1.04159 0.00002 0.00000 -0.00201 -0.00201 -1.04360 D48 -2.10027 -0.00001 0.00000 -0.00197 -0.00197 -2.10225 D49 -0.00027 -0.00000 0.00000 -0.00192 -0.00192 -0.00219 D50 2.09994 0.00001 0.00000 -0.00196 -0.00197 2.09798 D51 -0.00046 0.00011 0.00000 0.00418 0.00418 0.00372 D52 -3.11855 -0.00000 0.00000 -0.00100 -0.00100 -3.11955 D53 3.13242 0.00018 0.00000 0.00724 0.00722 3.13965 D54 0.01433 0.00006 0.00000 0.00206 0.00205 0.01638 D55 -0.00229 -0.00014 0.00000 -0.00557 -0.00556 -0.00785 D56 3.13106 -0.00017 0.00000 -0.00792 -0.00790 3.12316 D57 3.11580 -0.00002 0.00000 -0.00039 -0.00039 3.11541 D58 -0.03404 -0.00005 0.00000 -0.00273 -0.00272 -0.03676 D59 -0.53344 0.00005 0.00000 -0.00111 -0.00111 -0.53455 D60 1.55358 0.00006 0.00000 -0.00080 -0.00081 1.55277 D61 -2.64315 0.00007 0.00000 -0.00039 -0.00040 -2.64355 D62 2.63253 -0.00007 0.00000 -0.00652 -0.00652 2.62601 D63 -1.56364 -0.00006 0.00000 -0.00622 -0.00621 -1.56985 D64 0.52282 -0.00005 0.00000 -0.00581 -0.00580 0.51702 D65 0.01360 -0.00019 0.00000 -0.00868 -0.00867 0.00493 D66 3.11713 -0.00014 0.00000 -0.00368 -0.00366 3.11347 D67 -3.11977 -0.00016 0.00000 -0.00634 -0.00633 -3.12610 D68 -0.01625 -0.00011 0.00000 -0.00134 -0.00132 -0.01757 Item Value Threshold Converged? Maximum Force 0.001897 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.127032 0.001800 NO RMS Displacement 0.034114 0.001200 NO Predicted change in Energy=-2.767422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046227 -0.434582 0.057394 2 6 0 0.002963 -0.024512 1.395082 3 6 0 1.269123 -0.044741 2.161227 4 6 0 2.491912 0.263776 1.551944 5 6 0 3.677340 0.240867 2.272146 6 6 0 3.684029 -0.092441 3.629800 7 6 0 2.465475 -0.403633 4.243254 8 6 0 1.284063 -0.380663 3.524299 9 1 0 0.357703 -0.651751 4.016000 10 1 0 2.471813 -0.671824 5.291965 11 6 0 4.934238 -0.132173 4.448888 12 8 0 4.895705 -0.431768 5.627664 13 6 0 6.256431 0.207236 3.788422 14 1 0 6.240970 1.221464 3.380950 15 1 0 7.047212 0.128304 4.531203 16 1 0 6.466578 -0.474835 2.960524 17 1 0 4.600160 0.495830 1.766843 18 1 0 2.511550 0.552228 0.508223 19 6 0 -1.236119 -0.411012 -0.656971 20 6 0 -2.425424 0.025542 -0.070562 21 6 0 -2.376078 0.442908 1.260814 22 6 0 -1.189777 0.416684 1.980929 23 1 0 -1.183926 0.772931 3.004134 24 1 0 -3.279440 0.804168 1.740546 25 6 0 -3.721262 0.023548 -0.839865 26 1 0 -3.552297 0.184424 -1.906268 27 1 0 -4.239816 -0.934497 -0.732371 28 1 0 -4.397858 0.801857 -0.482171 29 1 0 -1.241003 -0.743642 -1.689538 30 1 0 0.852268 -0.801375 -0.424259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399996 0.000000 3 C 2.511620 1.480050 0.000000 4 C 3.027133 2.510494 1.400579 0.000000 5 C 4.384781 3.786913 2.427629 1.387247 0.000000 6 C 5.176288 4.306834 2.826792 2.421883 1.397986 7 C 4.881703 3.784148 2.427941 2.772955 2.401929 8 C 3.713759 2.510304 1.403934 2.400913 2.771635 9 H 3.985083 2.718176 2.153910 3.385943 3.854579 10 H 5.813565 4.658318 3.411922 3.855321 3.377218 11 C 6.646932 5.801275 4.321355 3.809726 2.541094 12 O 7.446516 6.482247 5.031707 4.782624 3.632678 13 C 7.352278 6.699824 5.252094 4.379113 2.991978 14 H 7.301873 6.663997 5.273544 4.279937 2.960273 15 H 8.405277 7.712331 6.247644 5.444731 4.058578 16 H 7.130667 6.665712 5.276116 4.281076 2.960733 17 H 5.037538 4.641463 3.397582 2.131839 1.082559 18 H 2.778356 2.722528 2.152306 1.083026 2.137156 19 C 1.388062 2.428092 3.788487 4.385529 5.757321 20 C 2.426657 2.836843 4.316885 5.183577 6.540517 21 C 2.765215 2.428239 3.786295 4.879977 6.140642 22 C 2.394232 1.400178 2.508308 3.709750 4.878990 23 H 3.381675 2.152596 2.719655 3.984956 4.944775 24 H 3.849827 3.402973 4.646186 5.799663 6.999764 25 C 3.810623 4.343634 5.823672 6.661982 8.029393 26 H 4.065915 4.856176 6.312141 6.964050 8.350448 27 H 4.296492 4.832733 6.285936 7.209031 8.549267 28 H 4.555942 4.855326 6.310226 7.203894 8.550426 29 H 2.138873 3.402864 4.649472 5.045469 6.391736 30 H 1.083429 2.152867 2.725987 2.779993 4.042017 6 7 8 9 10 6 C 0.000000 7 C 1.399299 0.000000 8 C 2.419512 1.383169 0.000000 9 H 3.395058 2.134458 1.083237 0.000000 10 H 2.137275 1.082479 2.149457 2.469402 0.000000 11 C 1.495161 2.492141 3.773644 4.626232 2.658108 12 O 2.361093 2.797035 4.179798 4.820718 2.458775 13 C 2.594652 3.866701 5.013963 5.965286 4.166140 14 H 2.885519 4.199865 5.211361 6.206855 4.630665 15 H 3.488876 4.621492 5.872546 6.754514 4.706723 16 H 2.887340 4.202296 5.213940 6.201909 4.629532 17 H 2.157770 3.390947 3.854010 4.937013 4.280159 18 H 3.396256 3.855677 3.387289 4.288721 4.938023 19 C 6.533433 6.141177 4.882136 4.943165 7.014742 20 C 7.143669 6.535601 5.181536 4.990442 7.295611 21 C 6.528674 5.749105 4.381582 4.032727 6.402721 22 C 5.170297 4.376288 3.022853 2.770877 5.055200 23 H 4.983704 4.029621 2.773503 2.330281 4.548176 24 H 7.270701 6.381722 5.040948 4.530585 6.918673 25 C 8.650416 8.018497 6.653014 6.377571 8.742829 26 H 9.115323 8.624153 7.293885 7.145667 9.425371 27 H 9.084323 8.366576 6.995657 6.615449 9.022615 28 H 9.111804 8.419512 7.052261 6.705362 9.094215 29 H 7.278417 7.003685 5.804464 5.925999 7.907688 30 H 4.995684 4.954423 3.994315 4.470222 5.942636 11 12 13 14 15 11 C 0.000000 12 O 1.216862 0.000000 13 C 1.516446 2.375439 0.000000 14 H 2.163416 3.096874 1.093129 0.000000 15 H 2.130560 2.478889 1.087791 1.779918 0.000000 16 H 2.163495 3.095663 1.093068 1.762126 1.779873 17 H 2.774773 3.981674 2.629316 2.413327 3.710098 18 H 4.676181 5.732462 4.990277 4.754894 6.077526 19 C 8.013791 8.780452 8.733960 8.653129 9.788850 20 C 8.637993 9.288586 9.502598 9.404762 10.531744 21 C 7.995952 8.527207 8.998030 8.908122 9.979620 22 C 6.625377 7.145043 7.665306 7.604192 8.627575 23 H 6.351256 6.730239 7.502934 7.447969 8.396375 24 H 8.699216 9.136204 9.771538 9.669709 10.718410 25 C 10.144597 10.783709 11.000416 10.885603 12.034093 26 H 10.607050 11.336162 11.342008 11.177576 12.401362 27 H 10.566572 11.142735 11.485309 11.463615 12.499271 28 H 10.596026 11.190274 11.493712 11.326272 12.513082 29 H 8.728561 9.554993 9.334009 9.249400 10.399636 30 H 6.392016 7.287782 6.925962 6.899971 7.987381 16 17 18 19 20 16 H 0.000000 17 H 2.418797 0.000000 18 H 4.765594 2.439180 0.000000 19 C 8.510105 6.384308 4.041105 0.000000 20 C 9.407739 7.277091 4.998610 1.396030 0.000000 21 C 9.051178 6.994767 4.946438 2.388846 1.396134 22 C 7.770083 5.794434 3.985857 2.765094 2.426608 23 H 7.751711 5.921429 4.464843 3.848134 3.399068 24 H 9.905002 7.885674 5.926015 3.376375 2.148420 25 C 10.885009 8.732929 6.398812 2.529472 1.506993 26 H 11.157873 8.947138 6.537223 2.698141 2.159839 27 H 11.334710 9.297155 7.023558 3.049905 2.156777 28 H 11.468132 9.279873 6.984491 3.390899 2.159301 29 H 9.005672 6.899423 4.537740 1.084833 2.148390 30 H 6.563830 4.531044 2.335590 2.137264 3.398846 21 22 23 24 25 21 C 0.000000 22 C 1.388007 0.000000 23 H 2.137594 1.083464 0.000000 24 H 1.084764 2.138836 2.447205 0.000000 25 C 2.529474 3.810492 4.666474 2.731866 0.000000 26 H 3.388321 4.554750 5.483391 3.709149 1.091626 27 H 3.056723 4.300050 5.120083 3.171844 1.094671 28 H 2.693406 4.062881 4.741785 2.488239 1.091554 29 H 3.376518 3.849845 4.932931 4.279768 2.731705 30 H 3.848367 3.382092 4.287004 4.933067 4.665877 26 27 28 29 30 26 H 0.000000 27 H 1.761449 0.000000 28 H 1.767555 1.761392 0.000000 29 H 2.500071 3.153645 3.716455 0.000000 30 H 4.750615 5.103134 5.489765 2.446640 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2347269 0.2020518 0.1885998 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4438329917 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.39D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.003160 0.003320 0.003612 Rot= 0.999999 -0.001343 -0.000327 -0.000125 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.459112761 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0043 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 0.000179669 -0.000346812 0.000315894 2 6 -0.000496067 0.000760055 -0.000358504 3 6 0.000567394 -0.000751282 0.000304126 4 6 -0.000436696 0.000356556 -0.000053011 5 6 0.000168096 0.000042784 0.000194612 6 6 -0.000143763 -0.000058959 -0.000202383 7 6 0.000155915 0.000037480 0.000032130 8 6 -0.000156546 -0.000018317 -0.000140627 9 1 0.000053399 0.000028880 0.000010308 10 1 -0.000004891 -0.000016408 0.000004784 11 6 0.000118115 -0.000032214 0.000271485 12 8 -0.000055396 0.000036012 -0.000145113 13 6 -0.000015474 0.000043521 -0.000011898 14 1 0.000009122 -0.000007886 0.000001144 15 1 0.000008491 -0.000003358 -0.000015340 16 1 0.000004032 -0.000018708 -0.000013156 17 1 -0.000016826 -0.000018201 -0.000018949 18 1 -0.000009859 -0.000049168 -0.000046944 19 6 -0.000105531 0.000003858 -0.000045729 20 6 0.000020633 0.000082578 0.000094867 21 6 -0.000082196 -0.000035700 -0.000182869 22 6 0.000261393 -0.000002006 0.000059699 23 1 -0.000057184 -0.000050459 -0.000036813 24 1 0.000002910 0.000017288 0.000015594 25 6 -0.000008756 0.000051213 -0.000049896 26 1 0.000003079 -0.000017844 0.000020839 27 1 -0.000018561 -0.000035105 0.000005618 28 1 0.000001857 -0.000023433 -0.000000541 29 1 0.000003249 -0.000003549 0.000003271 30 1 0.000050391 0.000029182 -0.000012598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760055 RMS 0.000182514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423492 RMS 0.000085816 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 4 out of 31 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= -2.76D-04 DEPred=-2.77D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.3993D+00 5.0661D-01 Trust test= 9.99D-01 RLast= 1.69D-01 DXMaxT set to 8.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00145 0.00447 0.01540 0.01637 Eigenvalues --- 0.01736 0.01857 0.01922 0.02067 0.02135 Eigenvalues --- 0.02149 0.02158 0.02177 0.02188 0.02191 Eigenvalues --- 0.02201 0.02217 0.02245 0.02383 0.02552 Eigenvalues --- 0.02583 0.03555 0.06787 0.07034 0.07168 Eigenvalues --- 0.07171 0.13060 0.14903 0.15171 0.15953 Eigenvalues --- 0.15994 0.15995 0.16000 0.16001 0.16008 Eigenvalues --- 0.16011 0.16024 0.16095 0.16206 0.16304 Eigenvalues --- 0.21629 0.22015 0.22269 0.22953 0.23167 Eigenvalues --- 0.23790 0.24116 0.24927 0.24976 0.25032 Eigenvalues --- 0.26618 0.30867 0.31533 0.31764 0.34200 Eigenvalues --- 0.34262 0.34408 0.34457 0.34636 0.34703 Eigenvalues --- 0.35056 0.35278 0.35371 0.35406 0.35587 Eigenvalues --- 0.35595 0.35666 0.35698 0.37371 0.40012 Eigenvalues --- 0.41978 0.42261 0.43466 0.45107 0.45482 Eigenvalues --- 0.45637 0.45754 0.46000 0.46895 0.47972 Eigenvalues --- 0.49236 0.51436 0.941281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.99327048D-06 EMin= 5.32946310D-05 Quartic linear search produced a step of 0.00637. Iteration 1 RMS(Cart)= 0.00196964 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64561 -0.00017 -0.00002 -0.00035 -0.00037 2.64524 R2 2.62306 0.00010 0.00000 0.00028 0.00028 2.62334 R3 2.04738 0.00004 0.00000 0.00001 0.00001 2.04740 R4 2.79689 0.00030 -0.00003 0.00106 0.00103 2.79792 R5 2.64595 -0.00014 -0.00001 -0.00043 -0.00044 2.64552 R6 2.64671 -0.00021 -0.00001 -0.00042 -0.00043 2.64628 R7 2.65305 -0.00011 -0.00001 -0.00038 -0.00040 2.65266 R8 2.62152 0.00015 0.00000 0.00034 0.00034 2.62186 R9 2.04662 0.00003 0.00001 -0.00001 -0.00000 2.04662 R10 2.64181 -0.00009 0.00000 -0.00018 -0.00018 2.64163 R11 2.04574 -0.00001 -0.00000 -0.00003 -0.00003 2.04571 R12 2.64429 -0.00003 0.00000 -0.00003 -0.00003 2.64426 R13 2.82544 0.00010 0.00000 0.00014 0.00015 2.82559 R14 2.61381 0.00010 0.00000 0.00019 0.00019 2.61400 R15 2.04559 0.00001 -0.00000 0.00002 0.00002 2.04561 R16 2.04702 -0.00005 0.00001 -0.00008 -0.00007 2.04695 R17 2.29954 -0.00015 -0.00000 -0.00006 -0.00006 2.29947 R18 2.86567 0.00003 -0.00000 0.00012 0.00012 2.86579 R19 2.06571 -0.00001 -0.00000 0.00001 0.00000 2.06572 R20 2.05563 -0.00000 -0.00000 -0.00002 -0.00002 2.05561 R21 2.06560 0.00002 -0.00000 0.00004 0.00003 2.06563 R22 2.63812 -0.00000 -0.00000 -0.00008 -0.00008 2.63803 R23 2.05004 -0.00000 -0.00000 0.00000 -0.00000 2.05004 R24 2.63831 -0.00007 0.00000 -0.00011 -0.00010 2.63821 R25 2.84780 0.00003 0.00000 0.00012 0.00012 2.84793 R26 2.62295 0.00013 0.00000 0.00026 0.00027 2.62322 R27 2.04991 0.00001 -0.00000 0.00003 0.00002 2.04993 R28 2.04745 -0.00005 0.00001 -0.00008 -0.00007 2.04738 R29 2.06287 -0.00002 -0.00000 -0.00006 -0.00007 2.06281 R30 2.06863 0.00004 -0.00000 0.00013 0.00013 2.06876 R31 2.06274 -0.00002 -0.00000 -0.00008 -0.00008 2.06266 A1 2.11401 -0.00003 -0.00002 -0.00018 -0.00020 2.11381 A2 2.08840 -0.00000 -0.00003 0.00016 0.00012 2.08853 A3 2.08044 0.00004 0.00005 0.00005 0.00011 2.08054 A4 2.11843 -0.00040 -0.00002 -0.00117 -0.00119 2.11723 A5 2.05122 0.00011 0.00004 0.00044 0.00048 2.05169 A6 2.11351 0.00030 -0.00002 0.00074 0.00072 2.11423 A7 2.11611 -0.00042 -0.00002 -0.00119 -0.00122 2.11490 A8 2.11175 0.00030 -0.00002 0.00066 0.00064 2.11239 A9 2.05531 0.00013 0.00004 0.00054 0.00058 2.05589 A10 2.11363 -0.00003 -0.00002 -0.00018 -0.00021 2.11342 A11 2.08717 -0.00000 -0.00003 0.00013 0.00010 2.08728 A12 2.08199 0.00003 0.00005 0.00008 0.00013 2.08213 A13 2.10855 -0.00005 -0.00001 -0.00017 -0.00018 2.10837 A14 2.07397 0.00000 0.00001 -0.00004 -0.00004 2.07394 A15 2.10061 0.00005 -0.00000 0.00022 0.00022 2.10083 A16 2.06532 0.00003 0.00002 0.00015 0.00017 2.06548 A17 2.14404 0.00003 -0.00001 0.00006 0.00005 2.14409 A18 2.07383 -0.00006 -0.00001 -0.00021 -0.00022 2.07361 A19 2.10859 0.00000 -0.00001 0.00003 0.00003 2.10861 A20 2.06545 0.00001 -0.00000 -0.00003 -0.00003 2.06542 A21 2.10911 -0.00001 0.00001 -0.00001 0.00000 2.10911 A22 2.11498 -0.00009 -0.00002 -0.00037 -0.00039 2.11459 A23 2.08459 0.00008 -0.00003 0.00031 0.00029 2.08488 A24 2.08328 0.00001 0.00005 0.00007 0.00012 2.08339 A25 2.10685 -0.00005 0.00000 -0.00018 -0.00018 2.10667 A26 2.07660 -0.00003 0.00000 -0.00000 0.00000 2.07660 A27 2.09974 0.00009 -0.00000 0.00018 0.00018 2.09991 A28 1.93658 0.00001 -0.00000 -0.00006 -0.00006 1.93652 A29 1.89674 0.00002 -0.00000 0.00005 0.00005 1.89679 A30 1.93675 -0.00001 0.00000 0.00013 0.00013 1.93689 A31 1.90936 -0.00001 0.00000 -0.00009 -0.00008 1.90928 A32 1.87480 -0.00000 -0.00000 -0.00003 -0.00003 1.87478 A33 1.90937 -0.00001 0.00000 -0.00002 -0.00002 1.90935 A34 2.11697 -0.00001 -0.00001 -0.00006 -0.00006 2.11691 A35 2.08117 0.00000 0.00001 -0.00007 -0.00006 2.08111 A36 2.08503 0.00001 -0.00000 0.00013 0.00012 2.08515 A37 2.05324 -0.00001 0.00001 0.00001 0.00002 2.05326 A38 2.11496 -0.00003 -0.00001 -0.00006 -0.00006 2.11490 A39 2.11484 0.00004 -0.00001 0.00003 0.00003 2.11486 A40 2.11684 0.00001 -0.00000 0.00008 0.00007 2.11691 A41 2.08502 0.00001 -0.00000 0.00007 0.00006 2.08508 A42 2.08129 -0.00002 0.00001 -0.00014 -0.00013 2.08115 A43 2.11406 -0.00006 -0.00002 -0.00028 -0.00031 2.11376 A44 2.08765 0.00008 -0.00003 0.00042 0.00039 2.08804 A45 2.08101 -0.00002 0.00005 -0.00012 -0.00007 2.08094 A46 1.94486 -0.00001 0.00000 0.00003 0.00003 1.94490 A47 1.93731 -0.00001 0.00000 -0.00022 -0.00022 1.93709 A48 1.94418 0.00001 -0.00000 0.00010 0.00010 1.94428 A49 1.87363 -0.00000 0.00000 -0.00010 -0.00010 1.87354 A50 1.88702 0.00001 -0.00000 0.00022 0.00021 1.88723 A51 1.87363 -0.00001 0.00000 -0.00004 -0.00004 1.87360 D1 -3.13939 -0.00004 0.00015 0.00034 0.00049 -3.13890 D2 -0.00639 0.00006 -0.00016 0.00073 0.00057 -0.00582 D3 0.03018 -0.00008 0.00015 -0.00080 -0.00065 0.02953 D4 -3.12000 0.00003 -0.00016 -0.00041 -0.00058 -3.12058 D5 0.00344 -0.00002 0.00007 -0.00021 -0.00013 0.00330 D6 -3.13250 -0.00002 0.00005 -0.00015 -0.00010 -3.13260 D7 3.11717 0.00001 0.00008 0.00093 0.00101 3.11818 D8 -0.01877 0.00001 0.00006 0.00098 0.00104 -0.01773 D9 0.62832 0.00027 0.00000 0.00000 -0.00000 0.62832 D10 -2.50810 0.00016 0.00034 -0.00068 -0.00034 -2.50844 D11 -2.50437 0.00017 0.00032 -0.00040 -0.00008 -2.50445 D12 0.64239 0.00006 0.00066 -0.00108 -0.00042 0.64197 D13 0.00228 -0.00006 0.00015 -0.00087 -0.00072 0.00156 D14 -3.10613 -0.00006 0.00012 -0.00148 -0.00136 -3.10749 D15 3.13530 0.00004 -0.00016 -0.00049 -0.00065 3.13466 D16 0.02689 0.00004 -0.00019 -0.00110 -0.00129 0.02560 D17 -3.13894 -0.00006 0.00017 0.00005 0.00022 -3.13872 D18 0.03285 -0.00009 0.00016 -0.00123 -0.00106 0.03179 D19 -0.00236 0.00005 -0.00016 0.00071 0.00055 -0.00180 D20 -3.11374 0.00002 -0.00016 -0.00057 -0.00073 -3.11448 D21 3.13909 0.00005 -0.00017 -0.00016 -0.00033 3.13876 D22 0.02553 0.00005 -0.00021 -0.00057 -0.00077 0.02476 D23 0.00249 -0.00005 0.00015 -0.00081 -0.00065 0.00183 D24 -3.11107 -0.00005 0.00012 -0.00122 -0.00110 -3.11216 D25 0.00055 -0.00002 0.00007 -0.00002 0.00005 0.00060 D26 -3.13046 -0.00003 0.00006 -0.00062 -0.00056 -3.13103 D27 3.11202 0.00002 0.00007 0.00126 0.00133 3.11335 D28 -0.01899 0.00001 0.00006 0.00066 0.00072 -0.01827 D29 0.00119 -0.00002 0.00003 -0.00059 -0.00055 0.00063 D30 3.14089 0.00001 -0.00001 0.00030 0.00029 3.14118 D31 3.13203 -0.00001 0.00004 0.00002 0.00006 3.13210 D32 -0.01145 0.00002 0.00000 0.00091 0.00091 -0.01053 D33 -0.00106 0.00002 -0.00004 0.00049 0.00046 -0.00060 D34 3.13059 0.00002 -0.00005 0.00026 0.00021 3.13080 D35 -3.14084 -0.00001 0.00000 -0.00036 -0.00036 -3.14120 D36 -0.00919 -0.00001 -0.00001 -0.00059 -0.00060 -0.00980 D37 -3.13749 -0.00002 0.00005 -0.00137 -0.00132 -3.13881 D38 0.00410 -0.00002 0.00005 -0.00135 -0.00130 0.00280 D39 0.00221 0.00001 0.00000 -0.00048 -0.00047 0.00174 D40 -3.13939 0.00000 0.00001 -0.00045 -0.00045 -3.13984 D41 -0.00080 0.00002 -0.00006 0.00021 0.00015 -0.00065 D42 3.11277 0.00002 -0.00003 0.00063 0.00060 3.11337 D43 -3.13220 0.00002 -0.00004 0.00045 0.00040 -3.13180 D44 -0.01863 0.00002 -0.00001 0.00086 0.00085 -0.01778 D45 1.03936 -0.00000 -0.00001 0.00180 0.00179 1.04115 D46 3.13941 0.00001 -0.00001 0.00169 0.00168 3.14109 D47 -1.04360 -0.00000 -0.00001 0.00178 0.00177 -1.04183 D48 -2.10225 -0.00000 -0.00001 0.00182 0.00181 -2.10043 D49 -0.00219 0.00001 -0.00001 0.00172 0.00171 -0.00049 D50 2.09798 -0.00000 -0.00001 0.00181 0.00179 2.09977 D51 0.00372 -0.00001 0.00003 -0.00020 -0.00018 0.00354 D52 -3.11955 0.00001 -0.00001 0.00071 0.00070 -3.11884 D53 3.13965 -0.00002 0.00005 -0.00026 -0.00021 3.13944 D54 0.01638 0.00001 0.00001 0.00065 0.00067 0.01705 D55 -0.00785 0.00001 -0.00004 0.00007 0.00003 -0.00782 D56 3.12316 0.00002 -0.00005 0.00017 0.00012 3.12328 D57 3.11541 -0.00001 -0.00000 -0.00085 -0.00085 3.11457 D58 -0.03676 -0.00000 -0.00002 -0.00074 -0.00076 -0.03752 D59 -0.53455 -0.00000 -0.00001 -0.00034 -0.00035 -0.53490 D60 1.55277 -0.00001 -0.00001 -0.00058 -0.00059 1.55218 D61 -2.64355 -0.00002 -0.00000 -0.00071 -0.00071 -2.64426 D62 2.62601 0.00002 -0.00004 0.00061 0.00056 2.62658 D63 -1.56985 0.00001 -0.00004 0.00036 0.00032 -1.56953 D64 0.51702 0.00000 -0.00004 0.00024 0.00020 0.51722 D65 0.00493 0.00003 -0.00006 0.00048 0.00043 0.00536 D66 3.11347 0.00003 -0.00002 0.00110 0.00108 3.11455 D67 -3.12610 0.00002 -0.00004 0.00038 0.00034 -3.12576 D68 -0.01757 0.00002 -0.00001 0.00100 0.00099 -0.01658 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.006027 0.001800 NO RMS Displacement 0.001970 0.001200 NO Predicted change in Energy=-1.506924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045782 -0.434284 0.059470 2 6 0 0.001648 -0.024273 1.397036 3 6 0 1.268209 -0.044684 2.163568 4 6 0 2.490045 0.264199 1.553085 5 6 0 3.676304 0.241240 2.272260 6 6 0 3.684071 -0.092551 3.629692 7 6 0 2.466065 -0.403506 4.244318 8 6 0 1.283865 -0.380381 3.526471 9 1 0 0.357834 -0.650723 4.019122 10 1 0 2.473421 -0.671872 5.292988 11 6 0 4.934887 -0.132093 4.448005 12 8 0 4.896845 -0.430837 5.626977 13 6 0 6.256793 0.206456 3.786378 14 1 0 6.241940 1.221058 3.379808 15 1 0 7.048304 0.126150 4.528222 16 1 0 6.465445 -0.475088 2.957644 17 1 0 4.598648 0.495986 1.766015 18 1 0 2.508686 0.551801 0.509111 19 6 0 -1.234972 -0.410484 -0.656346 20 6 0 -2.424832 0.026102 -0.071194 21 6 0 -2.376981 0.443031 1.260315 22 6 0 -1.191455 0.416431 1.981961 23 1 0 -1.187115 0.771437 3.005563 24 1 0 -3.280841 0.804220 1.739190 25 6 0 -3.720000 0.023510 -0.841749 26 1 0 -3.550132 0.184281 -1.907990 27 1 0 -4.238038 -0.934938 -0.734655 28 1 0 -4.397417 0.801319 -0.484655 29 1 0 -1.238633 -0.742998 -1.688955 30 1 0 0.853496 -0.800194 -0.421406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399801 0.000000 3 C 2.511093 1.480596 0.000000 4 C 3.024761 2.509918 1.400350 0.000000 5 C 4.382545 3.786768 2.427444 1.387426 0.000000 6 C 5.174463 4.306931 2.826340 2.421831 1.397890 7 C 4.880909 3.784730 2.427578 2.772930 2.401955 8 C 3.713619 2.511053 1.403725 2.400959 2.771862 9 H 3.986050 2.719309 2.153868 3.385963 3.854785 10 H 5.813135 4.659129 3.411622 3.855305 3.377202 11 C 6.645120 5.801455 4.320974 3.809837 2.541116 12 O 7.444911 6.482334 5.031035 4.782506 3.632565 13 C 7.350023 6.699928 5.251909 4.379421 2.992104 14 H 7.300702 6.665094 5.274404 4.281263 2.961282 15 H 8.402969 7.712478 6.247421 5.445018 4.058693 16 H 7.127212 6.664789 5.275137 4.280554 2.960099 17 H 5.034722 4.641037 3.397381 2.131965 1.082543 18 H 2.774859 2.721307 2.152162 1.083025 2.137399 19 C 1.388212 2.427914 3.788356 4.383210 5.755181 20 C 2.426708 2.836555 4.317143 5.181794 6.539260 21 C 2.765176 2.427950 3.786970 4.879102 6.140604 22 C 2.394213 1.399947 2.509095 3.709521 4.879553 23 H 3.381697 2.152596 2.720960 3.986036 4.946886 24 H 3.849800 3.402675 4.646998 5.799084 7.000212 25 C 3.810728 4.343398 5.823986 6.660166 8.028062 26 H 4.066201 4.856113 6.312402 6.961979 8.348599 27 H 4.296079 4.832013 6.285778 7.206856 8.547616 28 H 4.556261 4.855320 6.310953 7.202639 8.549810 29 H 2.138969 3.402676 4.649068 5.042649 6.388784 30 H 1.083436 2.152773 2.724862 2.776659 4.038399 6 7 8 9 10 6 C 0.000000 7 C 1.399285 0.000000 8 C 2.419605 1.383269 0.000000 9 H 3.395153 2.134588 1.083201 0.000000 10 H 2.137251 1.082489 2.149555 2.469593 0.000000 11 C 1.495239 2.492034 3.773702 4.626265 2.657851 12 O 2.361018 2.796638 4.179508 4.820391 2.458176 13 C 2.594774 3.866702 5.014174 5.965454 4.165962 14 H 2.886296 4.200455 5.212353 6.207656 4.630894 15 H 3.489018 4.621477 5.872719 6.754636 4.706513 16 H 2.886871 4.201868 5.213569 6.201653 4.629126 17 H 2.157804 3.391015 3.854220 4.937199 4.280189 18 H 3.396284 3.855671 3.387272 4.288636 4.938025 19 C 6.532089 6.141191 4.882767 4.945174 7.015345 20 C 7.143482 6.536749 5.182940 4.993196 7.297568 21 C 6.529712 5.751173 4.383522 4.035657 6.405611 22 C 5.171541 4.378128 3.024505 2.772930 5.057530 23 H 4.986428 4.032459 2.775567 2.331675 4.551370 24 H 7.272427 6.384449 5.043233 4.533752 6.922417 25 C 8.650290 8.019839 6.654558 6.380548 8.745114 26 H 9.114617 8.625022 7.295186 7.148432 9.427102 27 H 9.083884 8.367651 6.996867 6.618248 9.024708 28 H 9.112481 8.421530 7.054256 6.708565 9.097245 29 H 7.276270 7.003126 5.804753 5.927846 7.907713 30 H 4.992425 4.952446 3.993394 4.470605 5.940952 11 12 13 14 15 11 C 0.000000 12 O 1.216828 0.000000 13 C 1.516510 2.375586 0.000000 14 H 2.163435 3.096419 1.093131 0.000000 15 H 2.130647 2.479168 1.087783 1.779859 0.000000 16 H 2.163661 3.096418 1.093086 1.762126 1.779867 17 H 2.774997 3.981828 2.629665 2.414636 3.710442 18 H 4.676435 5.732489 4.990796 4.756679 6.078040 19 C 8.012431 8.779507 8.731836 8.651976 9.786745 20 C 8.637919 9.288967 9.501790 9.404801 10.531142 21 C 7.997221 8.528770 8.998834 8.909735 9.980763 22 C 6.626787 7.146426 7.666577 7.606364 8.629098 23 H 6.354204 6.732892 7.506040 7.452052 8.399822 24 H 8.701295 9.138643 9.773165 9.672060 10.720527 25 C 10.144593 10.784288 10.999519 10.885583 12.033432 26 H 10.606333 11.336027 11.340286 11.176779 12.399800 27 H 10.566317 11.143184 11.484075 11.463292 12.498211 28 H 10.596900 11.191674 11.493815 11.327232 12.513565 29 H 8.726272 9.553240 9.330710 9.247100 10.396251 30 H 6.388683 7.284781 6.922023 6.897102 7.983268 16 17 18 19 20 16 H 0.000000 17 H 2.418242 0.000000 18 H 4.765056 2.439440 0.000000 19 C 8.506558 6.381273 4.037234 0.000000 20 C 9.405428 7.274985 4.995269 1.395986 0.000000 21 C 9.050545 6.994136 4.944277 2.388778 1.396079 22 C 7.770128 5.794675 3.984803 2.765203 2.426731 23 H 7.753567 5.923462 4.465362 3.848221 3.399104 24 H 9.905117 7.885561 5.924139 3.376340 2.148420 25 C 10.882430 8.730611 6.395345 2.529444 1.507057 26 H 11.154413 8.944165 6.533507 2.698207 2.159893 27 H 11.331773 9.294510 7.019660 3.049522 2.156732 28 H 11.466491 9.278358 6.981697 3.391018 2.159399 29 H 9.000860 6.895343 4.533255 1.084832 2.148426 30 H 6.558783 4.526705 2.330966 2.137469 3.398949 21 22 23 24 25 21 C 0.000000 22 C 1.388147 0.000000 23 H 2.137644 1.083425 0.000000 24 H 1.084777 2.138890 2.447134 0.000000 25 C 2.529501 3.810678 4.666553 2.731962 0.000000 26 H 3.388420 4.555103 5.483758 3.709280 1.091591 27 H 3.056507 4.299752 5.119480 3.171877 1.094740 28 H 2.693595 4.063315 4.742210 2.488420 1.091512 29 H 3.376491 3.849951 4.933018 4.279798 2.731752 30 H 3.848348 3.382037 4.286985 4.933058 4.666052 26 27 28 29 30 26 H 0.000000 27 H 1.761414 0.000000 28 H 1.767628 1.761389 0.000000 29 H 2.500170 3.153404 3.716607 0.000000 30 H 4.750901 5.102940 5.490076 2.446826 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2346069 0.2020621 0.1886035 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4513948977 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.39D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000273 0.000159 0.000563 Rot= 1.000000 0.000016 -0.000021 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) = -655.459114631 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0043 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 -0.000030609 -0.000278750 0.000089642 2 6 -0.000067562 0.000644372 -0.000129703 3 6 0.000131612 -0.000635323 0.000040699 4 6 -0.000121542 0.000292763 0.000035145 5 6 0.000043101 0.000007744 0.000049418 6 6 -0.000100091 0.000004185 -0.000115962 7 6 0.000064705 -0.000002569 0.000018044 8 6 -0.000038148 -0.000000571 -0.000032838 9 1 0.000032150 -0.000002151 0.000008728 10 1 -0.000006210 0.000002348 0.000000338 11 6 0.000095592 -0.000037671 0.000206013 12 8 -0.000009682 0.000029928 -0.000115127 13 6 -0.000028876 0.000017581 -0.000006900 14 1 -0.000000370 -0.000004990 0.000001782 15 1 0.000008945 0.000000882 -0.000003961 16 1 -0.000006838 -0.000010920 0.000000082 17 1 -0.000000842 -0.000003485 -0.000007013 18 1 -0.000000455 -0.000000362 -0.000011334 19 6 0.000038746 -0.000023245 -0.000018791 20 6 -0.000033530 0.000033539 0.000076441 21 6 -0.000034946 -0.000009303 -0.000077002 22 6 0.000079718 -0.000005894 0.000016608 23 1 -0.000027210 -0.000007348 -0.000022295 24 1 0.000001152 -0.000000448 0.000009214 25 6 0.000012234 -0.000008959 -0.000017358 26 1 0.000003544 0.000001415 0.000003203 27 1 -0.000002460 0.000002795 0.000002556 28 1 -0.000007082 0.000002282 -0.000000845 29 1 -0.000007290 -0.000000917 0.000001399 30 1 0.000012245 -0.000006929 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644372 RMS 0.000114466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285917 RMS 0.000046032 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 4 out of 31 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= -1.87D-06 DEPred=-1.51D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-03 DXNew= 1.3993D+00 2.2188D-02 Trust test= 1.24D+00 RLast= 7.40D-03 DXMaxT set to 8.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00145 0.00446 0.01543 0.01638 Eigenvalues --- 0.01731 0.01858 0.01936 0.02081 0.02132 Eigenvalues --- 0.02148 0.02151 0.02182 0.02187 0.02189 Eigenvalues --- 0.02206 0.02223 0.02266 0.02383 0.02552 Eigenvalues --- 0.02603 0.03555 0.06780 0.07039 0.07169 Eigenvalues --- 0.07173 0.13111 0.14903 0.15232 0.15898 Eigenvalues --- 0.15993 0.15995 0.16000 0.16000 0.16008 Eigenvalues --- 0.16011 0.16026 0.16094 0.16204 0.16312 Eigenvalues --- 0.21015 0.21783 0.22043 0.22671 0.22989 Eigenvalues --- 0.23294 0.24065 0.24913 0.24979 0.25037 Eigenvalues --- 0.26595 0.30170 0.31164 0.31648 0.32062 Eigenvalues --- 0.34207 0.34329 0.34410 0.34520 0.34690 Eigenvalues --- 0.35060 0.35199 0.35371 0.35404 0.35587 Eigenvalues --- 0.35595 0.35666 0.35709 0.36159 0.39110 Eigenvalues --- 0.41965 0.42253 0.43119 0.44993 0.45379 Eigenvalues --- 0.45596 0.45852 0.46275 0.46893 0.47662 Eigenvalues --- 0.47980 0.51468 0.933461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.33D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41356 0.41263 0.40684 0.40591 0.40548 D62 A38 A39 A49 A51 1 0.40455 0.00689 -0.00682 0.00595 -0.00547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.54416034D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15533 -0.15533 Iteration 1 RMS(Cart)= 0.00108318 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64524 -0.00000 -0.00006 0.00002 -0.00003 2.64521 R2 2.62334 -0.00001 0.00004 -0.00002 0.00003 2.62337 R3 2.04740 0.00001 0.00000 0.00001 0.00001 2.04741 R4 2.79792 0.00009 0.00016 0.00025 0.00041 2.79833 R5 2.64552 -0.00003 -0.00007 -0.00007 -0.00014 2.64537 R6 2.64628 -0.00003 -0.00007 -0.00003 -0.00009 2.64618 R7 2.65266 -0.00001 -0.00006 -0.00005 -0.00011 2.65254 R8 2.62186 0.00003 0.00005 0.00007 0.00012 2.62198 R9 2.04662 0.00001 -0.00000 0.00001 0.00001 2.04663 R10 2.64163 -0.00003 -0.00003 -0.00006 -0.00009 2.64154 R11 2.04571 0.00000 -0.00000 0.00001 0.00000 2.04571 R12 2.64426 -0.00002 -0.00000 -0.00006 -0.00006 2.64420 R13 2.82559 0.00009 0.00002 0.00034 0.00036 2.82595 R14 2.61400 0.00003 0.00003 0.00008 0.00010 2.61411 R15 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04695 -0.00002 -0.00001 -0.00003 -0.00005 2.04691 R17 2.29947 -0.00012 -0.00001 -0.00015 -0.00016 2.29932 R18 2.86579 -0.00002 0.00002 -0.00008 -0.00006 2.86573 R19 2.06572 -0.00001 0.00000 -0.00002 -0.00002 2.06570 R20 2.05561 0.00000 -0.00000 0.00002 0.00001 2.05562 R21 2.06563 0.00001 0.00001 0.00002 0.00003 2.06566 R22 2.63803 0.00003 -0.00001 0.00008 0.00007 2.63810 R23 2.05004 -0.00000 -0.00000 -0.00000 -0.00000 2.05003 R24 2.63821 -0.00004 -0.00002 -0.00009 -0.00011 2.63810 R25 2.84793 0.00000 0.00002 -0.00001 0.00000 2.84793 R26 2.62322 0.00005 0.00004 0.00008 0.00013 2.62334 R27 2.04993 0.00000 0.00000 0.00001 0.00002 2.04995 R28 2.04738 -0.00002 -0.00001 -0.00004 -0.00005 2.04733 R29 2.06281 -0.00000 -0.00001 -0.00002 -0.00003 2.06278 R30 2.06876 -0.00000 0.00002 -0.00001 0.00001 2.06877 R31 2.06266 0.00001 -0.00001 0.00003 0.00002 2.06268 A1 2.11381 -0.00000 -0.00003 -0.00002 -0.00005 2.11376 A2 2.08853 -0.00000 0.00002 0.00003 0.00005 2.08858 A3 2.08054 0.00001 0.00002 -0.00002 -0.00000 2.08054 A4 2.11723 -0.00012 -0.00019 -0.00027 -0.00045 2.11678 A5 2.05169 0.00001 0.00007 0.00005 0.00012 2.05182 A6 2.11423 0.00011 0.00011 0.00022 0.00033 2.11455 A7 2.11490 -0.00014 -0.00019 -0.00036 -0.00054 2.11435 A8 2.11239 0.00013 0.00010 0.00030 0.00040 2.11278 A9 2.05589 0.00001 0.00009 0.00006 0.00015 2.05604 A10 2.11342 0.00000 -0.00003 0.00000 -0.00003 2.11339 A11 2.08728 -0.00000 0.00002 0.00004 0.00006 2.08734 A12 2.08213 -0.00000 0.00002 -0.00005 -0.00003 2.08210 A13 2.10837 -0.00001 -0.00003 -0.00007 -0.00010 2.10827 A14 2.07394 0.00000 -0.00001 -0.00002 -0.00003 2.07391 A15 2.10083 0.00001 0.00003 0.00009 0.00012 2.10096 A16 2.06548 0.00002 0.00003 0.00007 0.00010 2.06558 A17 2.14409 0.00001 0.00001 0.00006 0.00006 2.14415 A18 2.07361 -0.00003 -0.00003 -0.00013 -0.00016 2.07345 A19 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A20 2.06542 0.00001 -0.00000 0.00006 0.00006 2.06548 A21 2.10911 -0.00001 0.00000 -0.00007 -0.00007 2.10904 A22 2.11459 -0.00002 -0.00006 -0.00007 -0.00013 2.11446 A23 2.08488 0.00003 0.00004 0.00016 0.00020 2.08508 A24 2.08339 -0.00001 0.00002 -0.00009 -0.00007 2.08332 A25 2.10667 0.00001 -0.00003 0.00006 0.00004 2.10671 A26 2.07660 -0.00005 0.00000 -0.00024 -0.00024 2.07636 A27 2.09991 0.00004 0.00003 0.00018 0.00020 2.10012 A28 1.93652 0.00000 -0.00001 0.00003 0.00002 1.93655 A29 1.89679 0.00002 0.00001 0.00015 0.00016 1.89695 A30 1.93689 -0.00002 0.00002 -0.00020 -0.00018 1.93670 A31 1.90928 -0.00000 -0.00001 0.00001 -0.00000 1.90928 A32 1.87478 0.00001 -0.00000 0.00003 0.00002 1.87480 A33 1.90935 -0.00000 -0.00000 -0.00002 -0.00002 1.90933 A34 2.11691 -0.00001 -0.00001 -0.00002 -0.00003 2.11688 A35 2.08111 0.00001 -0.00001 0.00006 0.00005 2.08116 A36 2.08515 -0.00000 0.00002 -0.00003 -0.00002 2.08513 A37 2.05326 0.00000 0.00000 0.00002 0.00002 2.05328 A38 2.11490 -0.00003 -0.00001 -0.00009 -0.00010 2.11480 A39 2.11486 0.00002 0.00000 0.00007 0.00008 2.11494 A40 2.11691 0.00000 0.00001 0.00001 0.00002 2.11693 A41 2.08508 0.00001 0.00001 0.00008 0.00009 2.08517 A42 2.08115 -0.00001 -0.00002 -0.00009 -0.00011 2.08105 A43 2.11376 -0.00001 -0.00005 -0.00003 -0.00008 2.11368 A44 2.08804 0.00003 0.00006 0.00015 0.00021 2.08825 A45 2.08094 -0.00002 -0.00001 -0.00012 -0.00013 2.08081 A46 1.94490 -0.00001 0.00001 -0.00005 -0.00004 1.94485 A47 1.93709 0.00000 -0.00003 0.00001 -0.00002 1.93707 A48 1.94428 0.00001 0.00002 0.00005 0.00006 1.94435 A49 1.87354 0.00000 -0.00001 0.00006 0.00005 1.87359 A50 1.88723 -0.00000 0.00003 -0.00001 0.00002 1.88726 A51 1.87360 -0.00000 -0.00001 -0.00006 -0.00007 1.87353 D1 -3.13890 -0.00006 0.00008 0.00000 0.00008 -3.13883 D2 -0.00582 0.00005 0.00009 -0.00007 0.00002 -0.00580 D3 0.02953 -0.00006 -0.00010 0.00029 0.00019 0.02972 D4 -3.12058 0.00004 -0.00009 0.00023 0.00014 -3.12044 D5 0.00330 -0.00002 -0.00002 0.00021 0.00019 0.00349 D6 -3.13260 -0.00001 -0.00002 0.00016 0.00015 -3.13246 D7 3.11818 -0.00001 0.00016 -0.00009 0.00007 3.11825 D8 -0.01773 -0.00001 0.00016 -0.00013 0.00003 -0.01770 D9 0.62832 0.00029 -0.00000 0.00000 -0.00000 0.62832 D10 -2.50844 0.00018 -0.00005 -0.00007 -0.00012 -2.50857 D11 -2.50445 0.00018 -0.00001 0.00007 0.00006 -2.50440 D12 0.64197 0.00007 -0.00007 0.00000 -0.00006 0.64190 D13 0.00156 -0.00005 -0.00011 -0.00009 -0.00020 0.00136 D14 -3.10749 -0.00004 -0.00021 -0.00010 -0.00031 -3.10780 D15 3.13466 0.00005 -0.00010 -0.00016 -0.00026 3.13440 D16 0.02560 0.00006 -0.00020 -0.00017 -0.00037 0.02523 D17 -3.13872 -0.00006 0.00003 -0.00029 -0.00025 -3.13897 D18 0.03179 -0.00007 -0.00017 -0.00009 -0.00025 0.03154 D19 -0.00180 0.00005 0.00009 -0.00022 -0.00013 -0.00194 D20 -3.11448 0.00004 -0.00011 -0.00002 -0.00013 -3.11461 D21 3.13876 0.00006 -0.00005 0.00031 0.00025 3.13901 D22 0.02476 0.00007 -0.00012 0.00024 0.00012 0.02488 D23 0.00183 -0.00005 -0.00010 0.00024 0.00014 0.00197 D24 -3.11216 -0.00004 -0.00017 0.00018 0.00001 -3.11216 D25 0.00060 -0.00002 0.00001 0.00001 0.00002 0.00061 D26 -3.13103 -0.00001 -0.00009 0.00008 -0.00000 -3.13103 D27 3.11335 -0.00001 0.00021 -0.00019 0.00002 3.11337 D28 -0.01827 -0.00001 0.00011 -0.00011 -0.00000 -0.01827 D29 0.00063 -0.00001 -0.00009 0.00018 0.00010 0.00073 D30 3.14118 0.00001 0.00005 0.00032 0.00036 3.14154 D31 3.13210 -0.00001 0.00001 0.00011 0.00012 3.13221 D32 -0.01053 -0.00000 0.00014 0.00024 0.00038 -0.01015 D33 -0.00060 0.00001 0.00007 -0.00016 -0.00009 -0.00069 D34 3.13080 0.00002 0.00003 0.00002 0.00005 3.13085 D35 -3.14120 -0.00001 -0.00006 -0.00029 -0.00034 -3.14154 D36 -0.00980 0.00000 -0.00009 -0.00011 -0.00021 -0.01000 D37 -3.13881 -0.00001 -0.00021 -0.00072 -0.00093 -3.13973 D38 0.00280 -0.00001 -0.00020 -0.00079 -0.00099 0.00181 D39 0.00174 0.00000 -0.00007 -0.00059 -0.00066 0.00108 D40 -3.13984 0.00000 -0.00007 -0.00065 -0.00072 -3.14056 D41 -0.00065 0.00002 0.00002 -0.00005 -0.00003 -0.00068 D42 3.11337 0.00001 0.00009 0.00001 0.00011 3.11348 D43 -3.13180 0.00001 0.00006 -0.00023 -0.00017 -3.13197 D44 -0.01778 0.00000 0.00013 -0.00017 -0.00003 -0.01781 D45 1.04115 -0.00000 0.00028 -0.00027 0.00001 1.04115 D46 3.14109 0.00000 0.00026 -0.00014 0.00012 3.14121 D47 -1.04183 -0.00000 0.00028 -0.00019 0.00008 -1.04175 D48 -2.10043 -0.00000 0.00028 -0.00034 -0.00006 -2.10049 D49 -0.00049 0.00000 0.00026 -0.00021 0.00006 -0.00043 D50 2.09977 -0.00000 0.00028 -0.00026 0.00002 2.09979 D51 0.00354 -0.00001 -0.00003 -0.00018 -0.00021 0.00333 D52 -3.11884 -0.00000 0.00011 -0.00022 -0.00011 -3.11895 D53 3.13944 -0.00002 -0.00003 -0.00014 -0.00017 3.13927 D54 0.01705 -0.00001 0.00010 -0.00017 -0.00007 0.01698 D55 -0.00782 0.00001 0.00000 0.00003 0.00003 -0.00779 D56 3.12328 0.00002 0.00002 0.00012 0.00014 3.12341 D57 3.11457 -0.00000 -0.00013 0.00006 -0.00007 3.11449 D58 -0.03752 0.00001 -0.00012 0.00015 0.00003 -0.03749 D59 -0.53490 -0.00000 -0.00005 0.00215 0.00210 -0.53280 D60 1.55218 -0.00000 -0.00009 0.00221 0.00212 1.55430 D61 -2.64426 -0.00000 -0.00011 0.00216 0.00205 -2.64221 D62 2.62658 0.00000 0.00009 0.00212 0.00220 2.62878 D63 -1.56953 0.00001 0.00005 0.00217 0.00222 -1.56731 D64 0.51722 0.00001 0.00003 0.00213 0.00216 0.51938 D65 0.00536 0.00002 0.00007 0.00011 0.00017 0.00553 D66 3.11455 0.00002 0.00017 0.00012 0.00029 3.11484 D67 -3.12576 0.00001 0.00005 0.00002 0.00007 -3.12569 D68 -0.01658 0.00001 0.00015 0.00003 0.00019 -0.01639 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004784 0.001800 NO RMS Displacement 0.001083 0.001200 YES Predicted change in Energy=-2.272355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045658 -0.434167 0.060205 2 6 0 0.001096 -0.024499 1.397883 3 6 0 1.267810 -0.045181 2.164573 4 6 0 2.489269 0.264010 1.553608 5 6 0 3.675874 0.241274 2.272345 6 6 0 3.684125 -0.092621 3.629701 7 6 0 2.466481 -0.404011 4.244746 8 6 0 1.283938 -0.381120 3.527351 9 1 0 0.358227 -0.651715 4.020413 10 1 0 2.474247 -0.672416 5.293402 11 6 0 4.935250 -0.131560 4.447918 12 8 0 4.897481 -0.429479 5.627023 13 6 0 6.256831 0.206561 3.785498 14 1 0 6.241772 1.220840 3.378163 15 1 0 7.048792 0.126799 4.526931 16 1 0 6.464973 -0.475654 2.957171 17 1 0 4.597947 0.496259 1.765722 18 1 0 2.507462 0.551680 0.509642 19 6 0 -1.234548 -0.410224 -0.656133 20 6 0 -2.424647 0.026384 -0.071401 21 6 0 -2.377392 0.442907 1.260198 22 6 0 -1.192173 0.415971 1.982463 23 1 0 -1.188502 0.770454 3.006223 24 1 0 -3.281421 0.803991 1.738853 25 6 0 -3.719406 0.024036 -0.842647 26 1 0 -3.548741 0.182888 -1.909032 27 1 0 -4.238599 -0.933649 -0.734251 28 1 0 -4.396188 0.803161 -0.487187 29 1 0 -1.237821 -0.742584 -1.688792 30 1 0 0.853829 -0.800017 -0.420342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399784 0.000000 3 C 2.510951 1.480813 0.000000 4 C 3.023832 2.509680 1.400301 0.000000 5 C 4.381733 3.786729 2.427436 1.387491 0.000000 6 C 5.173900 4.307013 2.826204 2.421783 1.397845 7 C 4.880792 3.785073 2.427486 2.772904 2.401956 8 C 3.713723 2.511473 1.403665 2.400975 2.771962 9 H 3.986689 2.720038 2.153918 3.386004 3.854861 10 H 5.813178 4.659544 3.411522 3.855280 3.377207 11 C 6.644775 5.801729 4.321023 3.810030 2.541290 12 O 7.444737 6.482609 5.030979 4.782585 3.632643 13 C 7.349130 6.699875 5.251772 4.379402 2.992019 14 H 7.299293 6.664715 5.274079 4.280865 2.960779 15 H 8.402235 7.712578 6.247405 5.445064 4.058674 16 H 7.126181 6.664581 5.274848 4.280574 2.960075 17 H 5.033642 4.640855 3.397360 2.132007 1.082544 18 H 2.773502 2.720814 2.152157 1.083028 2.137443 19 C 1.388227 2.427876 3.788329 4.382278 5.754362 20 C 2.426729 2.836478 4.317284 5.181090 6.538783 21 C 2.765180 2.427885 3.787297 4.878779 6.140613 22 C 2.394224 1.399871 2.509450 3.709451 4.879799 23 H 3.381749 2.152638 2.721599 3.986550 4.947804 24 H 3.849812 3.402583 4.647346 5.798858 7.000372 25 C 3.810710 4.343324 5.824130 6.659375 8.027486 26 H 4.065740 4.855928 6.312324 6.960892 8.347598 27 H 4.296672 4.831931 6.285944 7.206448 8.547452 28 H 4.556065 4.855369 6.311291 7.201739 8.549206 29 H 2.139010 3.402664 4.648976 5.041586 6.387721 30 H 1.083443 2.152795 2.724509 2.775481 4.037176 6 7 8 9 10 6 C 0.000000 7 C 1.399251 0.000000 8 C 2.419630 1.383325 0.000000 9 H 3.395120 2.134576 1.083177 0.000000 10 H 2.137257 1.082489 2.149565 2.469508 0.000000 11 C 1.495429 2.492053 3.773832 4.626279 2.657800 12 O 2.361144 2.796623 4.179552 4.820312 2.458126 13 C 2.594725 3.866583 5.014148 5.965346 4.165851 14 H 2.886176 4.200468 5.212356 6.207661 4.631070 15 H 3.489147 4.621576 5.872877 6.754724 4.706663 16 H 2.886542 4.201300 5.213173 6.201115 4.628454 17 H 2.157838 3.391046 3.854320 4.937276 4.280237 18 H 3.396238 3.855649 3.387284 4.288693 4.938004 19 C 6.531661 6.141357 4.883150 4.946244 7.015759 20 C 7.143488 6.537392 5.183693 4.994712 7.298534 21 C 6.530186 5.752208 4.384557 4.037400 6.406956 22 C 5.172074 4.379046 3.025418 2.774335 5.058611 23 H 4.987597 4.033882 2.776807 2.333134 4.552888 24 H 7.273104 6.385698 5.044374 4.535596 6.924038 25 C 8.650305 8.020597 6.655410 6.382247 8.746284 26 H 9.114155 8.625330 7.295694 7.149775 9.427778 27 H 9.084105 8.368334 6.997495 6.619450 9.025693 28 H 9.112774 8.422866 7.055697 6.711154 9.099199 29 H 7.275601 7.003096 5.805003 5.928798 7.907933 30 H 4.991376 4.951819 3.993087 4.470785 5.940447 11 12 13 14 15 11 C 0.000000 12 O 1.216746 0.000000 13 C 1.516477 2.375624 0.000000 14 H 2.163415 3.096457 1.093120 0.000000 15 H 2.130740 2.479473 1.087790 1.779853 0.000000 16 H 2.163511 3.096332 1.093100 1.762143 1.779871 17 H 2.775267 3.982003 2.629699 2.413947 3.710447 18 H 4.676644 5.732578 4.990803 4.756181 6.078060 19 C 8.012203 8.779533 8.730938 8.650508 9.786024 20 C 8.638129 9.289424 9.501378 9.403884 10.530944 21 C 7.997894 8.529595 8.999045 8.909599 9.981203 22 C 6.627486 7.147131 7.666971 7.606532 8.629684 23 H 6.355506 6.734064 7.507212 7.453198 8.401182 24 H 8.702181 9.139679 9.773634 9.672244 10.721252 25 C 10.144819 10.784852 10.999016 10.884514 12.033163 26 H 10.606026 11.336039 11.339201 11.175237 12.398890 27 H 10.566822 11.143964 11.484000 11.462632 12.498391 28 H 10.597391 11.192642 11.493415 11.326146 12.513449 29 H 8.725787 9.553068 9.329445 9.245181 10.395142 30 H 6.387863 7.284164 6.920602 6.895103 7.981984 16 17 18 19 20 16 H 0.000000 17 H 2.418668 0.000000 18 H 4.765261 2.439455 0.000000 19 C 8.505462 6.380055 4.035707 0.000000 20 C 9.404766 7.274107 4.993920 1.396020 0.000000 21 C 9.050464 6.993837 4.943376 2.388775 1.396023 22 C 7.770260 5.794732 3.984334 2.765246 2.426753 23 H 7.754410 5.924274 4.465527 3.848243 3.399039 24 H 9.905250 7.885420 5.923325 3.376383 2.148431 25 C 10.881631 8.729545 6.393823 2.529405 1.507059 26 H 11.152941 8.942625 6.531736 2.697596 2.159854 27 H 11.331496 9.294033 7.018746 3.050311 2.156723 28 H 11.465766 9.277082 6.979777 3.390695 2.159453 29 H 8.999403 6.893808 4.531597 1.084831 2.148446 30 H 6.557267 4.525222 2.329476 2.137488 3.398985 21 22 23 24 25 21 C 0.000000 22 C 1.388214 0.000000 23 H 2.137604 1.083400 0.000000 24 H 1.084786 2.138892 2.446969 0.000000 25 C 2.529508 3.810744 4.666521 2.732088 0.000000 26 H 3.388759 4.555379 5.484132 3.710027 1.091576 27 H 3.055621 4.299153 5.118418 3.170461 1.094747 28 H 2.694193 4.063841 4.742809 2.489571 1.091523 29 H 3.376470 3.849993 4.933040 4.279830 2.731654 30 H 3.848358 3.382045 4.287056 4.933077 4.666035 26 27 28 29 30 26 H 0.000000 27 H 1.761440 0.000000 28 H 1.767640 1.761359 0.000000 29 H 2.499071 3.154730 3.715974 0.000000 30 H 4.750255 5.103843 5.489747 2.446888 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2345330 0.2020604 0.1885991 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4457068997 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.39D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000066 -0.000015 0.000293 Rot= 1.000000 0.000002 -0.000007 -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) = -655.459114884 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0043 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 -0.000086578 -0.000294194 0.000057691 2 6 0.000081631 0.000598901 -0.000067246 3 6 -0.000002112 -0.000601209 -0.000065672 4 6 -0.000019704 0.000298736 0.000077782 5 6 -0.000006490 0.000002003 -0.000003946 6 6 -0.000025976 0.000002985 -0.000022600 7 6 0.000006858 -0.000001084 0.000002603 8 6 0.000005003 0.000004688 -0.000004933 9 1 0.000006452 -0.000002303 0.000003133 10 1 0.000000369 0.000002133 -0.000000057 11 6 0.000030844 -0.000012762 0.000057541 12 8 -0.000006051 0.000007609 -0.000033806 13 6 -0.000005536 0.000002172 -0.000004682 14 1 -0.000000203 -0.000001246 0.000000215 15 1 0.000001847 0.000001039 -0.000000520 16 1 -0.000001961 -0.000001340 0.000002259 17 1 -0.000000045 -0.000001954 0.000000632 18 1 -0.000002309 0.000003877 -0.000000108 19 6 0.000040404 -0.000007378 0.000001393 20 6 -0.000017049 0.000009706 0.000026655 21 6 -0.000009152 -0.000001071 -0.000016123 22 6 0.000017212 -0.000005752 -0.000005948 23 1 -0.000005456 0.000001531 -0.000004694 24 1 0.000000744 -0.000003403 -0.000000038 25 6 0.000001343 -0.000011822 -0.000003137 26 1 0.000000433 0.000002831 -0.000000960 27 1 -0.000000195 0.000005260 -0.000000732 28 1 -0.000001446 0.000003251 -0.000000853 29 1 -0.000005273 0.000002242 0.000001031 30 1 0.000002395 -0.000003446 0.000005120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601209 RMS 0.000102184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290361 RMS 0.000037595 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 4 out of 31 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= -2.52D-07 DEPred=-2.27D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.79D-03 DXMaxT set to 8.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00005 0.00145 0.00441 0.01538 0.01638 Eigenvalues --- 0.01728 0.01859 0.01956 0.02092 0.02135 Eigenvalues --- 0.02149 0.02164 0.02179 0.02189 0.02189 Eigenvalues --- 0.02206 0.02224 0.02265 0.02384 0.02553 Eigenvalues --- 0.02602 0.03555 0.06781 0.07058 0.07165 Eigenvalues --- 0.07173 0.13029 0.14895 0.15037 0.15848 Eigenvalues --- 0.15990 0.15996 0.15997 0.16002 0.16008 Eigenvalues --- 0.16009 0.16024 0.16072 0.16134 0.16288 Eigenvalues --- 0.20573 0.21975 0.22145 0.22724 0.22973 Eigenvalues --- 0.23508 0.24055 0.24901 0.24979 0.25037 Eigenvalues --- 0.26415 0.28601 0.31097 0.31648 0.31970 Eigenvalues --- 0.34211 0.34325 0.34413 0.34513 0.34686 Eigenvalues --- 0.35061 0.35298 0.35378 0.35424 0.35587 Eigenvalues --- 0.35595 0.35667 0.35710 0.36047 0.38851 Eigenvalues --- 0.41938 0.42249 0.43026 0.44731 0.45367 Eigenvalues --- 0.45588 0.45813 0.46361 0.47099 0.47915 Eigenvalues --- 0.47997 0.51627 0.924441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.34D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41360 0.41260 0.40690 0.40590 0.40549 D62 A38 A39 A49 A51 1 0.40449 0.00691 -0.00682 0.00595 -0.00547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.84390204D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36268 -0.49619 0.13351 Iteration 1 RMS(Cart)= 0.00031028 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64521 0.00002 0.00004 0.00002 0.00005 2.64526 R2 2.62337 -0.00002 -0.00003 -0.00002 -0.00005 2.62332 R3 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R4 2.79833 -0.00001 0.00001 -0.00003 -0.00002 2.79831 R5 2.64537 -0.00001 0.00001 -0.00004 -0.00003 2.64534 R6 2.64618 0.00001 0.00002 0.00001 0.00003 2.64622 R7 2.65254 0.00000 0.00001 -0.00002 -0.00001 2.65253 R8 2.62198 -0.00001 -0.00000 -0.00001 -0.00001 2.62196 R9 2.04663 0.00000 0.00000 -0.00000 0.00000 2.04663 R10 2.64154 -0.00000 -0.00001 -0.00001 -0.00001 2.64153 R11 2.04571 -0.00000 0.00000 -0.00001 -0.00000 2.04571 R12 2.64420 -0.00001 -0.00002 -0.00001 -0.00003 2.64417 R13 2.82595 0.00003 0.00011 0.00002 0.00013 2.82609 R14 2.61411 0.00000 0.00001 0.00000 0.00002 2.61412 R15 2.04561 -0.00000 -0.00000 0.00000 -0.00000 2.04561 R16 2.04691 -0.00000 -0.00001 -0.00000 -0.00001 2.04690 R17 2.29932 -0.00003 -0.00005 -0.00001 -0.00006 2.29925 R18 2.86573 -0.00000 -0.00004 0.00002 -0.00001 2.86571 R19 2.06570 -0.00000 -0.00001 -0.00000 -0.00001 2.06569 R20 2.05562 0.00000 0.00001 -0.00000 0.00000 2.05563 R21 2.06566 -0.00000 0.00000 -0.00000 0.00000 2.06566 R22 2.63810 0.00002 0.00003 0.00001 0.00005 2.63814 R23 2.05003 -0.00000 -0.00000 -0.00001 -0.00001 2.05003 R24 2.63810 -0.00002 -0.00002 -0.00002 -0.00005 2.63805 R25 2.84793 0.00000 -0.00001 0.00002 0.00001 2.84794 R26 2.62334 0.00001 0.00001 0.00002 0.00003 2.62338 R27 2.04995 -0.00000 0.00000 -0.00001 -0.00000 2.04994 R28 2.04733 -0.00000 -0.00001 -0.00000 -0.00001 2.04732 R29 2.06278 0.00000 -0.00000 -0.00000 -0.00000 2.06278 R30 2.06877 -0.00000 -0.00001 -0.00000 -0.00001 2.06876 R31 2.06268 0.00000 0.00002 -0.00000 0.00002 2.06270 A1 2.11376 0.00000 0.00001 0.00001 0.00002 2.11377 A2 2.08858 -0.00001 0.00000 -0.00004 -0.00004 2.08854 A3 2.08054 0.00000 -0.00001 0.00004 0.00002 2.08056 A4 2.11678 -0.00001 -0.00000 -0.00003 -0.00004 2.11675 A5 2.05182 -0.00001 -0.00002 -0.00001 -0.00003 2.05178 A6 2.11455 0.00002 0.00002 0.00005 0.00007 2.11462 A7 2.11435 -0.00001 -0.00004 -0.00002 -0.00006 2.11430 A8 2.11278 0.00002 0.00006 0.00004 0.00009 2.11288 A9 2.05604 -0.00001 -0.00002 -0.00001 -0.00004 2.05600 A10 2.11339 0.00001 0.00002 0.00002 0.00003 2.11342 A11 2.08734 -0.00000 0.00001 -0.00003 -0.00002 2.08732 A12 2.08210 -0.00000 -0.00003 0.00002 -0.00001 2.08209 A13 2.10827 -0.00000 -0.00001 -0.00001 -0.00002 2.10826 A14 2.07391 0.00000 -0.00000 0.00001 0.00000 2.07392 A15 2.10096 -0.00000 0.00001 -0.00000 0.00001 2.10097 A16 2.06558 0.00000 0.00001 -0.00001 0.00001 2.06559 A17 2.14415 0.00001 0.00002 0.00003 0.00005 2.14420 A18 2.07345 -0.00001 -0.00003 -0.00002 -0.00005 2.07340 A19 2.10862 0.00000 -0.00000 0.00001 0.00001 2.10863 A20 2.06548 -0.00000 0.00003 -0.00002 0.00000 2.06548 A21 2.10904 -0.00000 -0.00002 0.00001 -0.00001 2.10903 A22 2.11446 0.00000 0.00001 0.00000 0.00001 2.11447 A23 2.08508 0.00000 0.00003 0.00001 0.00004 2.08512 A24 2.08332 -0.00001 -0.00004 -0.00001 -0.00005 2.08327 A25 2.10671 -0.00000 0.00004 -0.00006 -0.00003 2.10668 A26 2.07636 -0.00001 -0.00009 0.00002 -0.00007 2.07629 A27 2.10012 0.00001 0.00005 0.00004 0.00009 2.10021 A28 1.93655 0.00000 0.00002 0.00002 0.00004 1.93659 A29 1.89695 0.00000 0.00005 0.00000 0.00005 1.89700 A30 1.93670 -0.00000 -0.00008 -0.00001 -0.00009 1.93661 A31 1.90928 -0.00000 0.00001 -0.00000 0.00001 1.90928 A32 1.87480 0.00000 0.00001 -0.00000 0.00001 1.87481 A33 1.90933 0.00000 -0.00000 -0.00001 -0.00002 1.90931 A34 2.11688 0.00000 -0.00000 0.00001 0.00000 2.11688 A35 2.08116 0.00001 0.00003 0.00002 0.00005 2.08121 A36 2.08513 -0.00001 -0.00002 -0.00003 -0.00005 2.08508 A37 2.05328 -0.00000 0.00000 -0.00001 -0.00001 2.05327 A38 2.11480 -0.00001 -0.00003 0.00000 -0.00003 2.11477 A39 2.11494 0.00001 0.00002 0.00001 0.00004 2.11498 A40 2.11693 0.00000 -0.00000 0.00001 0.00000 2.11693 A41 2.08517 -0.00000 0.00002 -0.00001 0.00001 2.08518 A42 2.08105 -0.00000 -0.00002 0.00001 -0.00001 2.08103 A43 2.11368 0.00000 0.00001 0.00001 0.00002 2.11370 A44 2.08825 0.00000 0.00003 0.00001 0.00003 2.08829 A45 2.08081 -0.00001 -0.00004 -0.00002 -0.00005 2.08075 A46 1.94485 -0.00000 -0.00002 0.00000 -0.00002 1.94484 A47 1.93707 0.00000 0.00002 0.00003 0.00005 1.93712 A48 1.94435 -0.00000 0.00001 -0.00001 -0.00001 1.94434 A49 1.87359 0.00000 0.00003 -0.00000 0.00003 1.87362 A50 1.88726 -0.00000 -0.00002 -0.00001 -0.00003 1.88722 A51 1.87353 -0.00000 -0.00002 -0.00000 -0.00002 1.87351 D1 -3.13883 -0.00006 -0.00004 0.00012 0.00009 -3.13874 D2 -0.00580 0.00005 -0.00007 0.00015 0.00009 -0.00572 D3 0.02972 -0.00006 0.00016 -0.00005 0.00011 0.02983 D4 -3.12044 0.00005 0.00013 -0.00002 0.00011 -3.12033 D5 0.00349 -0.00002 0.00009 -0.00015 -0.00007 0.00342 D6 -3.13246 -0.00002 0.00007 -0.00012 -0.00006 -3.13251 D7 3.11825 -0.00002 -0.00011 0.00002 -0.00009 3.11816 D8 -0.01770 -0.00001 -0.00013 0.00005 -0.00008 -0.01778 D9 0.62832 0.00029 -0.00000 0.00000 -0.00000 0.62832 D10 -2.50857 0.00018 0.00000 -0.00003 -0.00003 -2.50859 D11 -2.50440 0.00018 0.00003 -0.00003 0.00000 -2.50439 D12 0.64190 0.00006 0.00003 -0.00006 -0.00002 0.64188 D13 0.00136 -0.00005 0.00002 -0.00005 -0.00003 0.00133 D14 -3.10780 -0.00004 0.00007 -0.00008 -0.00002 -3.10782 D15 3.13440 0.00006 -0.00001 -0.00002 -0.00003 3.13437 D16 0.02523 0.00007 0.00004 -0.00006 -0.00002 0.02521 D17 -3.13897 -0.00006 -0.00012 0.00015 0.00003 -3.13894 D18 0.03154 -0.00006 0.00005 0.00001 0.00006 0.03160 D19 -0.00194 0.00005 -0.00012 0.00018 0.00005 -0.00188 D20 -3.11461 0.00005 0.00005 0.00004 0.00009 -3.11453 D21 3.13901 0.00006 0.00014 -0.00012 0.00001 3.13902 D22 0.02488 0.00007 0.00015 -0.00008 0.00007 0.02495 D23 0.00197 -0.00005 0.00014 -0.00015 -0.00001 0.00196 D24 -3.11216 -0.00004 0.00015 -0.00010 0.00005 -3.11211 D25 0.00061 -0.00002 -0.00000 -0.00005 -0.00005 0.00057 D26 -3.13103 -0.00002 0.00007 -0.00015 -0.00007 -3.13110 D27 3.11337 -0.00002 -0.00017 0.00009 -0.00008 3.11330 D28 -0.01827 -0.00001 -0.00010 -0.00001 -0.00011 -0.01838 D29 0.00073 -0.00001 0.00011 -0.00011 -0.00001 0.00072 D30 3.14154 0.00000 0.00009 -0.00008 0.00001 3.14156 D31 3.13221 -0.00002 0.00003 -0.00001 0.00002 3.13224 D32 -0.01015 -0.00001 0.00002 0.00003 0.00004 -0.01011 D33 -0.00069 0.00001 -0.00009 0.00014 0.00005 -0.00065 D34 3.13085 0.00002 -0.00001 0.00004 0.00003 3.13088 D35 -3.14154 -0.00000 -0.00008 0.00011 0.00003 -3.14151 D36 -0.01000 0.00001 0.00001 0.00001 0.00001 -0.00999 D37 -3.13973 -0.00001 -0.00016 0.00001 -0.00015 -3.13989 D38 0.00181 -0.00001 -0.00019 -0.00001 -0.00019 0.00161 D39 0.00108 0.00000 -0.00018 0.00004 -0.00013 0.00095 D40 -3.14056 0.00000 -0.00020 0.00002 -0.00018 -3.14074 D41 -0.00068 0.00002 -0.00003 -0.00001 -0.00004 -0.00072 D42 3.11348 0.00001 -0.00004 -0.00005 -0.00010 3.11338 D43 -3.13197 0.00001 -0.00012 0.00009 -0.00002 -3.13199 D44 -0.01781 0.00001 -0.00013 0.00005 -0.00008 -0.01789 D45 1.04115 -0.00000 -0.00024 -0.00018 -0.00042 1.04074 D46 3.14121 -0.00000 -0.00018 -0.00017 -0.00035 3.14086 D47 -1.04175 -0.00000 -0.00021 -0.00019 -0.00040 -1.04215 D48 -2.10049 -0.00000 -0.00026 -0.00020 -0.00046 -2.10095 D49 -0.00043 -0.00000 -0.00021 -0.00019 -0.00039 -0.00082 D50 2.09979 -0.00000 -0.00023 -0.00021 -0.00044 2.09935 D51 0.00333 -0.00001 -0.00005 0.00004 -0.00001 0.00333 D52 -3.11895 -0.00000 -0.00013 0.00007 -0.00007 -3.11902 D53 3.13927 -0.00002 -0.00003 0.00001 -0.00002 3.13925 D54 0.01698 -0.00001 -0.00011 0.00004 -0.00008 0.01690 D55 -0.00779 0.00001 0.00001 0.00006 0.00006 -0.00773 D56 3.12341 0.00002 0.00003 0.00003 0.00006 3.12348 D57 3.11449 0.00000 0.00009 0.00004 0.00012 3.11462 D58 -0.03749 0.00001 0.00011 0.00001 0.00012 -0.03737 D59 -0.53280 -0.00001 0.00081 0.00001 0.00082 -0.53198 D60 1.55430 -0.00000 0.00085 0.00003 0.00088 1.55517 D61 -2.64221 -0.00000 0.00084 0.00004 0.00088 -2.64133 D62 2.62878 0.00000 0.00072 0.00003 0.00076 2.62954 D63 -1.56731 0.00000 0.00076 0.00005 0.00082 -1.56649 D64 0.51938 0.00001 0.00076 0.00006 0.00082 0.52020 D65 0.00553 0.00002 0.00001 -0.00005 -0.00005 0.00549 D66 3.11484 0.00001 -0.00004 -0.00002 -0.00006 3.11478 D67 -3.12569 0.00001 -0.00002 -0.00003 -0.00005 -3.12574 D68 -0.01639 0.00001 -0.00006 0.00001 -0.00006 -0.01645 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-1.184241D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3882 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4808 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3999 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4037 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R9 R(4,18) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3993 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4954 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3833 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0832 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2167 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.396 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.396 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5071 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3882 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0834 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.1093 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.6667 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.2063 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2828 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.5604 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.1549 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1435 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.0536 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8024 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0883 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.5956 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.2956 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7951 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.8264 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.376 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.349 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.851 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.8 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.8152 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3431 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.8392 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.1498 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.4661 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.3656 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7054 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9668 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3278 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.956 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.687 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9649 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3934 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4182 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3966 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2882 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2416 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4694 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.6445 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1689 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1771 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.291 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4712 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2351 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.1047 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.6481 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.2215 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4319 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9861 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4028 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3486 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1318 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3452 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.8414 -DE/DX = -0.0001 ! ! D2 D(19,1,2,22) -0.3324 -DE/DX = 0.0001 ! ! D3 D(30,1,2,3) 1.703 -DE/DX = -0.0001 ! ! D4 D(30,1,2,22) -178.788 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) 0.1999 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) -179.4765 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) 178.6625 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -1.0139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 36.0001 -DE/DX = 0.0003 ! ! D10 D(1,2,3,8) -143.7303 -DE/DX = 0.0002 ! ! D11 D(22,2,3,4) -143.4913 -DE/DX = 0.0002 ! ! D12 D(22,2,3,8) 36.7783 -DE/DX = 0.0001 ! ! D13 D(1,2,22,21) 0.0782 -DE/DX = -0.0001 ! ! D14 D(1,2,22,23) -178.064 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) 179.5879 -DE/DX = 0.0001 ! ! D16 D(3,2,22,23) 1.4457 -DE/DX = 0.0001 ! ! D17 D(2,3,4,5) -179.8498 -DE/DX = -0.0001 ! ! D18 D(2,3,4,18) 1.807 -DE/DX = -0.0001 ! ! D19 D(8,3,4,5) -0.111 -DE/DX = 0.0001 ! ! D20 D(8,3,4,18) -178.4541 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 179.8522 -DE/DX = 0.0001 ! ! D22 D(2,3,8,9) 1.4256 -DE/DX = 0.0001 ! ! D23 D(4,3,8,7) 0.113 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -178.3135 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0351 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) -179.3948 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) 178.3831 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) -1.0467 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0416 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9973 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.4627 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) -0.5817 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0396 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.3843 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) -179.9971 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.5731 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.8936 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.1035 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.0619 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.941 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.039 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 178.3891 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.4485 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -1.0205 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.6538 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9782 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6879 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3491 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0247 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3092 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.191 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.7028 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) 179.8667 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 0.9729 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.4463 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 178.9583 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.4474 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -2.148 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -30.5272 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 89.0546 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -151.3872 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 150.6181 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.8 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 29.7582 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.317 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 178.467 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.089 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.939 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03148294 RMS(Int)= 0.01314981 Iteration 2 RMS(Cart)= 0.00191527 RMS(Int)= 0.01313604 Iteration 3 RMS(Cart)= 0.00001832 RMS(Int)= 0.01313604 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.01313604 Iteration 1 RMS(Cart)= 0.01968245 RMS(Int)= 0.00775120 Iteration 2 RMS(Cart)= 0.01170297 RMS(Int)= 0.00863748 Iteration 3 RMS(Cart)= 0.00693551 RMS(Int)= 0.00983917 Iteration 4 RMS(Cart)= 0.00410211 RMS(Int)= 0.01070763 Iteration 5 RMS(Cart)= 0.00242344 RMS(Int)= 0.01126190 Iteration 6 RMS(Cart)= 0.00143074 RMS(Int)= 0.01160119 Iteration 7 RMS(Cart)= 0.00084434 RMS(Int)= 0.01180520 Iteration 8 RMS(Cart)= 0.00049816 RMS(Int)= 0.01192681 Iteration 9 RMS(Cart)= 0.00029387 RMS(Int)= 0.01199897 Iteration 10 RMS(Cart)= 0.00017335 RMS(Int)= 0.01204167 Iteration 11 RMS(Cart)= 0.00010225 RMS(Int)= 0.01206691 Iteration 12 RMS(Cart)= 0.00006031 RMS(Int)= 0.01208182 Iteration 13 RMS(Cart)= 0.00003557 RMS(Int)= 0.01209061 Iteration 14 RMS(Cart)= 0.00002098 RMS(Int)= 0.01209580 Iteration 15 RMS(Cart)= 0.00001237 RMS(Int)= 0.01209886 Iteration 16 RMS(Cart)= 0.00000730 RMS(Int)= 0.01210067 Iteration 17 RMS(Cart)= 0.00000430 RMS(Int)= 0.01210173 Iteration 18 RMS(Cart)= 0.00000254 RMS(Int)= 0.01210236 Iteration 19 RMS(Cart)= 0.00000150 RMS(Int)= 0.01210273 Iteration 20 RMS(Cart)= 0.00000088 RMS(Int)= 0.01210295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069695 -0.515063 0.057904 2 6 0 0.022478 -0.008117 1.360140 3 6 0 1.288200 -0.081174 2.125402 4 6 0 2.504480 0.312375 1.552519 5 6 0 3.683350 0.288410 2.283830 6 6 0 3.686929 -0.113648 3.622476 7 6 0 2.471304 -0.484355 4.207571 8 6 0 1.296671 -0.459964 3.477308 9 1 0 0.371575 -0.767564 3.949542 10 1 0 2.473529 -0.795108 5.244578 11 6 0 4.929401 -0.156072 4.453744 12 8 0 4.886848 -0.510932 5.616917 13 6 0 6.248100 0.250687 3.824630 14 1 0 6.208231 1.282398 3.465221 15 1 0 7.033634 0.158516 4.571459 16 1 0 6.485332 -0.385462 2.967745 17 1 0 4.602078 0.600632 1.803507 18 1 0 2.524472 0.662744 0.527738 19 6 0 -1.269156 -0.487620 -0.640403 20 6 0 -2.430545 0.032327 -0.066154 21 6 0 -2.344760 0.521736 1.238427 22 6 0 -1.148698 0.491696 1.942561 23 1 0 -1.116850 0.894476 2.947953 24 1 0 -3.227649 0.938574 1.711537 25 6 0 -3.737882 0.034404 -0.815934 26 1 0 -3.579954 0.121991 -1.892687 27 1 0 -4.291551 -0.894063 -0.641517 28 1 0 -4.377964 0.859708 -0.498073 29 1 0 -1.304905 -0.887625 -1.648436 30 1 0 0.803303 -0.955590 -0.409258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400467 0.000000 3 C 2.511311 1.480883 0.000000 4 C 3.089483 2.509993 1.400862 0.000000 5 C 4.436852 3.787231 2.428670 1.387488 0.000000 6 C 5.194182 4.307841 2.827753 2.421652 1.397725 7 C 4.865938 3.785686 2.428522 2.772216 2.401458 8 C 3.682704 2.511997 1.403995 2.400025 2.771405 9 H 3.924706 2.720961 2.153792 3.385450 3.854546 10 H 5.783425 4.660029 3.412326 3.854708 3.376938 11 C 6.666576 5.802600 4.322630 3.810090 2.541404 12 O 7.447815 6.483446 5.032458 4.782555 3.632743 13 C 7.395210 6.700677 5.253392 4.379610 2.992229 14 H 7.365665 6.660356 5.278367 4.279853 2.959514 15 H 8.442936 7.713407 6.249053 5.445264 4.058882 16 H 7.173029 6.670478 5.273739 4.282175 2.961916 17 H 5.110515 4.641109 3.398569 2.132136 1.082707 18 H 2.887503 2.720831 2.152745 1.083206 2.137050 19 C 1.388198 2.429077 3.788792 4.437255 5.803505 20 C 2.426652 2.837829 4.317970 5.201250 6.554976 21 C 2.764871 2.428862 3.787957 4.863910 6.122533 22 C 2.393688 1.400243 2.509996 3.678315 4.848348 23 H 3.381674 2.152647 2.722636 3.924297 4.883676 24 H 3.849706 3.403385 4.648016 5.768424 6.965065 25 C 3.810656 4.344814 5.824629 6.682359 8.046597 26 H 4.066025 4.855443 6.315476 6.994715 8.380129 27 H 4.296150 4.837600 6.280943 7.242606 8.576418 28 H 4.556346 4.854891 6.314530 7.202260 8.546938 29 H 2.139193 3.403970 4.649345 5.118353 6.459757 30 H 1.083711 2.153640 2.724744 2.889690 4.134601 6 7 8 9 10 6 C 0.000000 7 C 1.399108 0.000000 8 C 2.419574 1.383345 0.000000 9 H 3.395018 2.134397 1.083248 0.000000 10 H 2.137275 1.082569 2.149550 2.469026 0.000000 11 C 1.495508 2.492110 3.773924 4.626221 2.658024 12 O 2.361236 2.796750 4.179700 4.820134 2.458353 13 C 2.594843 3.866668 5.014211 5.965399 4.166213 14 H 2.886285 4.199658 5.211468 6.205116 4.629270 15 H 3.489281 4.621748 5.873026 6.754809 4.707127 16 H 2.886801 4.202305 5.214155 6.203866 4.631020 17 H 2.157856 3.390711 3.853854 4.937062 4.280162 18 H 3.395805 3.854846 3.386433 4.288296 4.937257 19 C 6.547882 6.123227 4.851780 4.882413 6.981063 20 C 7.144983 6.523788 5.166296 4.961604 7.275883 21 C 6.516799 5.746521 4.385925 4.048569 6.403064 22 C 5.154788 4.380339 3.039891 2.815126 5.067516 23 H 4.954552 4.045079 2.817767 2.445601 4.584758 24 H 7.250534 6.382239 5.054040 4.568806 6.927587 25 C 8.651543 8.003668 6.634986 6.343543 8.717770 26 H 9.125794 8.613857 7.277155 7.108975 9.403525 27 H 9.080023 8.331730 6.955673 6.545118 8.967844 28 H 9.108723 8.417961 7.053132 6.707265 9.091723 29 H 7.300682 6.979628 5.764056 5.844857 7.861220 30 H 5.027827 4.931471 3.948981 4.384162 5.897565 11 12 13 14 15 11 C 0.000000 12 O 1.216843 0.000000 13 C 1.516643 2.375998 0.000000 14 H 2.163742 3.097077 1.093248 0.000000 15 H 2.130873 2.479886 1.087802 1.779933 0.000000 16 H 2.163732 3.096612 1.093259 1.762391 1.780013 17 H 2.775518 3.982306 2.629979 2.409528 3.710726 18 H 4.676288 5.732197 4.990461 4.752143 6.077703 19 C 8.030091 8.777869 8.774438 8.712085 9.824323 20 C 8.639084 9.280984 9.513399 9.416036 10.540117 21 C 7.981923 8.516673 8.977703 8.870788 9.959684 22 C 6.608247 7.136804 7.636288 7.554344 8.600737 23 H 6.318877 6.718849 7.444832 7.353561 8.343129 24 H 8.674988 9.121300 9.732840 9.603617 10.680897 25 C 10.145323 10.773343 11.013694 10.900043 12.044291 26 H 10.619022 11.334967 11.370792 11.218836 12.427178 27 H 10.560884 11.115655 11.503964 11.482496 12.511709 28 H 10.591475 11.185191 11.487816 11.311671 12.506654 29 H 8.754333 9.553275 9.396707 9.343752 10.455273 30 H 6.427496 7.293000 7.001909 7.016653 8.053931 16 17 18 19 20 16 H 0.000000 17 H 2.423732 0.000000 18 H 4.768730 2.438830 0.000000 19 C 8.553435 6.452006 4.132736 0.000000 20 C 9.427192 7.299068 5.030141 1.396041 0.000000 21 C 9.043455 6.970230 4.922843 2.388666 1.395999 22 C 7.752344 5.753489 3.939944 2.765008 2.426744 23 H 7.709203 5.839713 4.378398 3.848335 3.399108 24 H 9.882972 7.837557 5.879146 3.376588 2.148685 25 C 10.909015 8.759967 6.435630 2.529412 1.507084 26 H 11.188891 8.990917 6.588997 2.698078 2.159954 27 H 11.376584 9.343923 7.088651 3.049601 2.156985 28 H 11.470551 9.273918 6.981025 3.391200 2.159527 29 H 9.069129 7.001662 4.669422 1.085087 2.148719 30 H 6.634354 4.663566 2.541532 2.137174 3.398746 21 22 23 24 25 21 C 0.000000 22 C 1.388261 0.000000 23 H 2.137563 1.083540 0.000000 24 H 1.084933 2.138950 2.446659 0.000000 25 C 2.529561 3.810811 4.666516 2.732393 0.000000 26 H 3.389598 4.555964 5.485928 3.712325 1.091792 27 H 3.054288 4.298291 5.114870 3.166593 1.094998 28 H 2.695103 4.064515 4.744593 2.492352 1.091728 29 H 3.376623 3.849960 4.933360 4.280347 2.731771 30 H 3.848072 3.381715 4.287260 4.932971 4.665601 26 27 28 29 30 26 H 0.000000 27 H 1.761864 0.000000 28 H 1.768049 1.761748 0.000000 29 H 2.500966 3.151823 3.717554 0.000000 30 H 4.751282 5.100517 5.490785 2.446369 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2352838 0.2012937 0.1891363 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.0912701730 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.20D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.28D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.005060 0.005418 -0.012473 Rot= 0.999997 -0.002577 0.000119 0.000061 Ang= -0.30 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.458552518 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0043 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 0.001591202 0.002156650 -0.000327455 2 6 -0.003043413 -0.008011016 0.000773987 3 6 0.001053292 0.008516615 0.002529444 4 6 -0.000479426 -0.002370078 -0.001382685 5 6 0.000414306 -0.000084048 0.000181191 6 6 -0.000268009 0.000066664 -0.000160161 7 6 0.000321360 -0.000081202 0.000068460 8 6 -0.000500116 -0.002079067 -0.000981449 9 1 -0.000262050 -0.000006615 -0.000164123 10 1 -0.000029426 0.000082432 -0.000030003 11 6 0.000192512 -0.000046139 0.000299046 12 8 0.000016516 0.000086850 -0.000335416 13 6 -0.000049933 -0.000021626 -0.000015334 14 1 -0.000004210 -0.000084643 0.000029242 15 1 -0.000002938 0.000001603 -0.000005550 16 1 -0.000042839 0.000061630 0.000076730 17 1 -0.000121024 0.000049903 0.000052166 18 1 -0.000396852 -0.000424273 -0.000410868 19 6 -0.000463885 0.000103715 -0.000146095 20 6 0.000200767 -0.000143010 0.000046290 21 6 -0.000087400 0.000028221 -0.000297083 22 6 0.001175871 0.001827669 -0.000197720 23 1 0.000251841 -0.000012279 0.000122967 24 1 0.000071522 -0.000086915 -0.000012603 25 6 -0.000175168 -0.000022611 -0.000083393 26 1 -0.000046595 0.000009228 0.000152772 27 1 0.000080441 0.000145116 -0.000031968 28 1 0.000069811 -0.000099124 -0.000077827 29 1 0.000005032 0.000001885 0.000181169 30 1 0.000528808 0.000434467 0.000146269 ------------------------------------------------------------------- Cartesian Forces: Max 0.008516615 RMS 0.001421617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002464319 RMS 0.000485747 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 5 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00005 0.00145 0.00441 0.01540 0.01639 Eigenvalues --- 0.01729 0.01863 0.01957 0.02094 0.02135 Eigenvalues --- 0.02149 0.02165 0.02180 0.02189 0.02190 Eigenvalues --- 0.02206 0.02224 0.02265 0.02384 0.02560 Eigenvalues --- 0.02603 0.03555 0.06781 0.07059 0.07165 Eigenvalues --- 0.07173 0.13022 0.14895 0.15038 0.15845 Eigenvalues --- 0.15989 0.15996 0.15997 0.16002 0.16008 Eigenvalues --- 0.16009 0.16024 0.16071 0.16133 0.16285 Eigenvalues --- 0.20552 0.21967 0.22134 0.22703 0.22965 Eigenvalues --- 0.23484 0.24041 0.24882 0.24923 0.25035 Eigenvalues --- 0.26408 0.28535 0.31096 0.31644 0.31960 Eigenvalues --- 0.34211 0.34325 0.34413 0.34513 0.34686 Eigenvalues --- 0.35061 0.35297 0.35378 0.35424 0.35587 Eigenvalues --- 0.35595 0.35667 0.35710 0.36045 0.38835 Eigenvalues --- 0.41938 0.42244 0.43016 0.44728 0.45349 Eigenvalues --- 0.45586 0.45813 0.46360 0.47076 0.47904 Eigenvalues --- 0.47994 0.51619 0.924441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.76171528D-04 EMin= 5.34276985D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03159407 RMS(Int)= 0.00032554 Iteration 2 RMS(Cart)= 0.00095320 RMS(Int)= 0.00007169 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00007169 Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00001095 Iteration 4 RMS(Cart)= 0.00000460 RMS(Int)= 0.00001192 Iteration 5 RMS(Cart)= 0.00000272 RMS(Int)= 0.00001254 Iteration 6 RMS(Cart)= 0.00000161 RMS(Int)= 0.00001292 Iteration 7 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64650 -0.00108 0.00000 -0.00265 -0.00262 2.64388 R2 2.62331 0.00026 0.00000 0.00063 0.00063 2.62395 R3 2.04792 0.00019 0.00000 0.00044 0.00044 2.04836 R4 2.79846 -0.00045 0.00000 -0.00041 -0.00041 2.79806 R5 2.64608 -0.00086 0.00000 -0.00260 -0.00257 2.64351 R6 2.64725 -0.00097 0.00000 -0.00245 -0.00242 2.64483 R7 2.65317 -0.00078 0.00000 -0.00251 -0.00248 2.65068 R8 2.62197 0.00022 0.00000 0.00062 0.00062 2.62259 R9 2.04696 0.00024 0.00000 0.00060 0.00060 2.04757 R10 2.64132 0.00015 0.00000 0.00048 0.00044 2.64176 R11 2.04602 -0.00011 0.00000 -0.00036 -0.00036 2.04566 R12 2.64393 0.00023 0.00000 0.00032 0.00029 2.64422 R13 2.82610 0.00012 0.00000 0.00138 0.00138 2.82748 R14 2.61414 0.00022 0.00000 0.00090 0.00090 2.61505 R15 2.04576 -0.00005 0.00000 -0.00015 -0.00015 2.04561 R16 2.04704 0.00015 0.00000 0.00073 0.00073 2.04777 R17 2.29950 -0.00035 0.00000 -0.00065 -0.00065 2.29885 R18 2.86604 -0.00013 0.00000 -0.00048 -0.00048 2.86556 R19 2.06594 -0.00009 0.00000 -0.00029 -0.00029 2.06565 R20 2.05565 -0.00001 0.00000 -0.00002 -0.00002 2.05563 R21 2.06596 -0.00010 0.00000 -0.00030 -0.00030 2.06566 R22 2.63813 0.00000 0.00000 0.00031 0.00028 2.63842 R23 2.05052 -0.00017 0.00000 -0.00050 -0.00050 2.05002 R24 2.63806 0.00015 0.00000 0.00017 0.00014 2.63820 R25 2.84798 0.00008 0.00000 0.00060 0.00060 2.84858 R26 2.62343 0.00018 0.00000 0.00080 0.00081 2.62424 R27 2.05023 -0.00010 0.00000 -0.00028 -0.00028 2.04995 R28 2.04759 0.00012 0.00000 0.00063 0.00063 2.04822 R29 2.06319 -0.00016 0.00000 -0.00040 -0.00040 2.06278 R30 2.06925 -0.00017 0.00000 -0.00062 -0.00062 2.06863 R31 2.06307 -0.00014 0.00000 -0.00032 -0.00032 2.06275 A1 2.11468 -0.00044 0.00000 -0.00342 -0.00339 2.11129 A2 2.08859 -0.00028 0.00000 -0.00335 -0.00337 2.08523 A3 2.07971 0.00073 0.00000 0.00683 0.00680 2.08652 A4 2.11637 -0.00125 0.00000 -0.00238 -0.00273 2.11364 A5 2.04984 0.00119 0.00000 0.00696 0.00673 2.05657 A6 2.11478 0.00016 0.00000 -0.00174 -0.00209 2.11270 A7 2.11402 -0.00128 0.00000 -0.00247 -0.00286 2.11117 A8 2.11304 0.00012 0.00000 -0.00173 -0.00212 2.11092 A9 2.05368 0.00127 0.00000 0.00737 0.00711 2.06079 A10 2.11448 -0.00046 0.00000 -0.00344 -0.00340 2.11108 A11 2.08723 -0.00027 0.00000 -0.00332 -0.00334 2.08389 A12 2.08123 0.00073 0.00000 0.00682 0.00680 2.08802 A13 2.10824 -0.00024 0.00000 -0.00116 -0.00118 2.10706 A14 2.07391 0.00009 0.00000 0.00110 0.00110 2.07501 A15 2.10094 0.00015 0.00000 0.00011 0.00011 2.10106 A16 2.06520 0.00021 0.00000 0.00265 0.00259 2.06779 A17 2.14437 -0.00011 0.00000 -0.00121 -0.00118 2.14318 A18 2.07360 -0.00011 0.00000 -0.00141 -0.00139 2.07221 A19 2.10870 -0.00012 0.00000 -0.00086 -0.00087 2.10782 A20 2.06560 0.00008 0.00000 -0.00016 -0.00015 2.06545 A21 2.10887 0.00004 0.00000 0.00101 0.00102 2.10989 A22 2.11553 -0.00064 0.00000 -0.00381 -0.00377 2.11176 A23 2.08429 0.00006 0.00000 -0.00212 -0.00216 2.08214 A24 2.08290 0.00059 0.00000 0.00616 0.00612 2.08903 A25 2.10662 -0.00002 0.00000 -0.00010 -0.00010 2.10652 A26 2.07624 0.00004 0.00000 -0.00002 -0.00002 2.07622 A27 2.10033 -0.00002 0.00000 0.00011 0.00011 2.10044 A28 1.93667 -0.00001 0.00000 0.00016 0.00016 1.93682 A29 1.89692 0.00001 0.00000 0.00015 0.00015 1.89706 A30 1.93664 -0.00003 0.00000 -0.00039 -0.00039 1.93625 A31 1.90922 0.00000 0.00000 0.00010 0.00010 1.90933 A32 1.87483 0.00001 0.00000 -0.00002 -0.00002 1.87481 A33 1.90933 0.00001 0.00000 0.00001 0.00001 1.90934 A34 2.11678 -0.00016 0.00000 -0.00068 -0.00070 2.11608 A35 2.08115 0.00006 0.00000 0.00096 0.00097 2.08212 A36 2.08521 0.00010 0.00000 -0.00025 -0.00024 2.08497 A37 2.05314 0.00009 0.00000 0.00194 0.00189 2.05502 A38 2.11475 -0.00003 0.00000 -0.00095 -0.00093 2.11382 A39 2.11501 -0.00006 0.00000 -0.00088 -0.00086 2.11415 A40 2.11688 -0.00004 0.00000 -0.00049 -0.00050 2.11638 A41 2.08542 0.00003 0.00000 -0.00030 -0.00029 2.08512 A42 2.08087 0.00001 0.00000 0.00078 0.00079 2.08166 A43 2.11457 -0.00061 0.00000 -0.00365 -0.00361 2.11095 A44 2.08753 0.00005 0.00000 -0.00207 -0.00210 2.08543 A45 2.08048 0.00056 0.00000 0.00597 0.00594 2.08642 A46 1.94473 0.00002 0.00000 -0.00003 -0.00003 1.94471 A47 1.93714 0.00001 0.00000 0.00040 0.00040 1.93754 A48 1.94420 0.00003 0.00000 0.00008 0.00008 1.94428 A49 1.87366 -0.00001 0.00000 0.00010 0.00010 1.87376 A50 1.88736 -0.00004 0.00000 -0.00060 -0.00060 1.88676 A51 1.87356 -0.00001 0.00000 0.00002 0.00002 1.87358 D1 3.10199 0.00081 0.00000 0.02227 0.02234 3.12433 D2 0.03075 -0.00082 0.00000 -0.02298 -0.02305 0.00769 D3 -0.01773 0.00075 0.00000 0.01927 0.01933 0.00160 D4 -3.08898 -0.00088 0.00000 -0.02599 -0.02606 -3.11504 D5 -0.01239 0.00036 0.00000 0.01059 0.01056 -0.00183 D6 3.14000 0.00024 0.00000 0.00703 0.00702 -3.13617 D7 3.10745 0.00041 0.00000 0.01345 0.01345 3.12089 D8 -0.02335 0.00029 0.00000 0.00990 0.00990 -0.01345 D9 0.83775 -0.00246 0.00000 0.00000 0.00001 0.83776 D10 -2.38076 -0.00060 0.00000 0.04989 0.04980 -2.33096 D11 -2.37680 -0.00074 0.00000 0.04728 0.04721 -2.32959 D12 0.68787 0.00113 0.00000 0.09717 0.09700 0.78488 D13 -0.03512 0.00081 0.00000 0.02199 0.02206 -0.01305 D14 -3.13915 0.00064 0.00000 0.01406 0.01416 -3.12499 D15 -3.10643 -0.00075 0.00000 -0.02320 -0.02327 -3.12971 D16 0.07272 -0.00093 0.00000 -0.03112 -0.03117 0.04155 D17 3.10180 0.00089 0.00000 0.02429 0.02436 3.12616 D18 -0.01587 0.00083 0.00000 0.02111 0.02118 0.00531 D19 0.03460 -0.00086 0.00000 -0.02358 -0.02366 0.01094 D20 -3.08307 -0.00093 0.00000 -0.02676 -0.02684 -3.10991 D21 -3.10190 -0.00082 0.00000 -0.02444 -0.02452 -3.12643 D22 0.07233 -0.00100 0.00000 -0.03261 -0.03267 0.03967 D23 -0.03465 0.00087 0.00000 0.02337 0.02345 -0.01120 D24 3.13958 0.00069 0.00000 0.01521 0.01531 -3.12829 D25 -0.01499 0.00037 0.00000 0.01021 0.01019 -0.00480 D26 3.14155 0.00025 0.00000 0.00676 0.00674 -3.13490 D27 3.10276 0.00042 0.00000 0.01325 0.01324 3.11600 D28 -0.02389 0.00030 0.00000 0.00979 0.00979 -0.01410 D29 -0.00568 0.00019 0.00000 0.00432 0.00431 -0.00137 D30 -3.14082 -0.00001 0.00000 -0.00088 -0.00088 3.14149 D31 3.12073 0.00030 0.00000 0.00784 0.00782 3.12856 D32 -0.01440 0.00010 0.00000 0.00264 0.00263 -0.01177 D33 0.00565 -0.00018 0.00000 -0.00455 -0.00454 0.00111 D34 -3.14080 -0.00025 0.00000 -0.00652 -0.00650 3.13588 D35 3.14105 0.00001 0.00000 0.00043 0.00044 3.14149 D36 -0.00540 -0.00006 0.00000 -0.00154 -0.00153 -0.00693 D37 3.13967 0.00011 0.00000 0.00225 0.00224 -3.14127 D38 -0.00201 0.00010 0.00000 0.00187 0.00186 -0.00015 D39 0.00457 -0.00009 0.00000 -0.00298 -0.00297 0.00160 D40 -3.13712 -0.00010 0.00000 -0.00336 -0.00335 -3.14047 D41 0.01503 -0.00038 0.00000 -0.00973 -0.00972 0.00531 D42 3.12401 -0.00020 0.00000 -0.00172 -0.00170 3.12231 D43 -3.12158 -0.00031 0.00000 -0.00771 -0.00770 -3.12928 D44 -0.01260 -0.00013 0.00000 0.00030 0.00032 -0.01228 D45 1.04082 0.00000 0.00000 -0.00128 -0.00128 1.03954 D46 3.14086 0.00001 0.00000 -0.00096 -0.00096 3.13991 D47 -1.04216 0.00002 0.00000 -0.00110 -0.00110 -1.04325 D48 -2.10087 -0.00001 0.00000 -0.00165 -0.00165 -2.10252 D49 -0.00082 -0.00000 0.00000 -0.00134 -0.00134 -0.00216 D50 2.09934 0.00000 0.00000 -0.00147 -0.00147 2.09787 D51 -0.00270 0.00016 0.00000 0.00373 0.00372 0.00102 D52 -3.11891 -0.00000 0.00000 -0.00092 -0.00092 -3.11982 D53 3.12808 0.00029 0.00000 0.00729 0.00728 3.13536 D54 0.01187 0.00012 0.00000 0.00265 0.00264 0.01451 D55 -0.00169 -0.00018 0.00000 -0.00474 -0.00473 -0.00642 D56 3.13464 -0.00024 0.00000 -0.00601 -0.00600 3.12864 D57 3.11451 -0.00001 0.00000 -0.00009 -0.00009 3.11443 D58 -0.03234 -0.00007 0.00000 -0.00137 -0.00136 -0.03370 D59 -0.53515 0.00008 0.00000 0.00402 0.00401 -0.53114 D60 1.55200 0.00009 0.00000 0.00440 0.00440 1.55640 D61 -2.64451 0.00010 0.00000 0.00475 0.00475 -2.63976 D62 2.63272 -0.00009 0.00000 -0.00083 -0.00082 2.63190 D63 -1.56331 -0.00009 0.00000 -0.00045 -0.00044 -1.56375 D64 0.52337 -0.00007 0.00000 -0.00010 -0.00009 0.52328 D65 0.02128 -0.00034 0.00000 -0.00856 -0.00855 0.01273 D66 3.12546 -0.00018 0.00000 -0.00084 -0.00082 3.12465 D67 -3.11507 -0.00028 0.00000 -0.00729 -0.00728 -3.12234 D68 -0.01088 -0.00012 0.00000 0.00044 0.00045 -0.01043 Item Value Threshold Converged? Maximum Force 0.001665 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.109142 0.001800 NO RMS Displacement 0.031854 0.001200 NO Predicted change in Energy=-2.448146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070792 -0.542891 0.085486 2 6 0 0.011214 -0.020143 1.380645 3 6 0 1.277837 -0.067951 2.145993 4 6 0 2.485563 0.336045 1.565463 5 6 0 3.669722 0.308376 2.288674 6 6 0 3.684026 -0.119317 3.619525 7 6 0 2.477197 -0.516979 4.205494 8 6 0 1.296740 -0.488862 3.483899 9 1 0 0.375095 -0.817684 3.949419 10 1 0 2.491651 -0.852863 5.234451 11 6 0 4.933124 -0.167838 4.441798 12 8 0 4.901628 -0.547153 5.597217 13 6 0 6.243637 0.263332 3.812449 14 1 0 6.192047 1.301254 3.473464 15 1 0 7.035018 0.163781 4.552111 16 1 0 6.480641 -0.353815 2.941915 17 1 0 4.583540 0.634249 1.808481 18 1 0 2.490734 0.693272 0.542532 19 6 0 -1.265241 -0.514894 -0.621995 20 6 0 -2.423321 0.032363 -0.066377 21 6 0 -2.340642 0.552890 1.226388 22 6 0 -1.150322 0.521836 1.940971 23 1 0 -1.113518 0.948181 2.936789 24 1 0 -3.220547 0.995837 1.680618 25 6 0 -3.725169 0.036172 -0.826271 26 1 0 -3.557966 0.095383 -1.903342 27 1 0 -4.294602 -0.878742 -0.633967 28 1 0 -4.354514 0.878753 -0.533899 29 1 0 -1.299428 -0.932469 -1.622646 30 1 0 0.806954 -0.991809 -0.365037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399081 0.000000 3 C 2.507999 1.480668 0.000000 4 C 3.081852 2.506677 1.399582 0.000000 5 C 4.423815 3.783798 2.425509 1.387816 0.000000 6 C 5.173732 4.302554 2.822000 2.421330 1.397960 7 C 4.844315 3.782551 2.425208 2.774434 2.403649 8 C 3.663642 2.509174 1.402681 2.402949 2.774021 9 H 3.899270 2.714238 2.151602 3.386505 3.857545 10 H 5.759691 4.658091 3.409986 3.856814 3.378451 11 C 6.645096 5.798075 4.317618 3.810218 2.541438 12 O 7.423218 6.478686 5.027171 4.782515 3.632627 13 C 7.376467 6.696053 5.248428 4.379196 2.991481 14 H 7.355435 6.657979 5.271278 4.279033 2.958320 15 H 8.422747 7.708816 6.244056 5.444932 4.058235 16 H 7.149560 6.663511 5.271089 4.281492 2.960825 17 H 5.100704 4.638689 3.396273 2.132953 1.082516 18 H 2.880696 2.712824 2.149807 1.083525 2.141768 19 C 1.388532 2.425837 3.785335 4.424658 5.788232 20 C 2.426597 2.832594 4.313144 5.181917 6.538166 21 C 2.766697 2.425569 3.784772 4.842958 6.108413 22 C 2.396217 1.398883 2.507158 3.659944 4.837282 23 H 3.382382 2.150409 2.715964 3.899824 4.869167 24 H 3.851375 3.400953 4.645823 5.745283 6.951125 25 C 3.810654 4.339839 5.820246 6.662095 8.028785 26 H 4.064875 4.851490 6.309419 6.972429 8.358100 27 H 4.297787 4.830724 6.279938 7.230756 8.566302 28 H 4.555764 4.851090 6.308838 7.175549 8.525293 29 H 2.139867 3.401452 4.646754 5.108749 6.444422 30 H 1.083944 2.150521 2.716710 2.882317 4.114377 6 7 8 9 10 6 C 0.000000 7 C 1.399260 0.000000 8 C 2.419522 1.383824 0.000000 9 H 3.397877 2.138885 1.083634 0.000000 10 H 2.137249 1.082488 2.150521 2.476358 0.000000 11 C 1.496240 2.491850 3.774111 4.630374 2.656755 12 O 2.361538 2.795652 4.179082 4.824720 2.456226 13 C 2.595236 3.866451 5.014532 5.968847 4.164779 14 H 2.886092 4.200232 5.212356 6.209135 4.629711 15 H 3.489844 4.621397 5.873231 6.758778 4.705458 16 H 2.887075 4.201287 5.213905 6.205475 4.627830 17 H 2.157979 3.392297 3.856352 4.939912 4.280745 18 H 3.398843 3.857743 3.387433 4.285534 4.940106 19 C 6.530101 6.108232 4.839710 4.866232 6.966091 20 C 7.135024 6.524242 5.168654 4.967931 7.282812 21 C 6.517330 5.764656 4.405922 4.082720 6.433643 22 C 5.157475 4.400693 3.064352 2.855710 5.099096 23 H 4.962066 4.080384 2.858980 2.521838 4.638992 24 H 7.257827 6.413103 5.085473 4.622225 6.976864 25 C 8.642074 8.005871 6.638734 6.352044 8.727633 26 H 9.110137 8.609068 7.275429 7.110378 9.404526 27 H 9.073445 8.331177 6.954993 6.543487 8.971746 28 H 9.103032 8.431025 7.067513 6.734037 9.118242 29 H 7.278488 6.957208 5.745752 5.819374 7.835713 30 H 4.991544 4.889266 3.912435 4.339511 5.849083 11 12 13 14 15 11 C 0.000000 12 O 1.216497 0.000000 13 C 1.516389 2.375557 0.000000 14 H 2.163514 3.097114 1.093094 0.000000 15 H 2.130751 2.479722 1.087794 1.779867 0.000000 16 H 2.163110 3.095366 1.093101 1.762125 1.779880 17 H 2.774872 3.981383 2.628572 2.409224 3.709258 18 H 4.680925 5.735931 4.996147 4.760223 6.083388 19 C 8.011378 8.758420 8.755180 8.699559 9.804401 20 C 8.630238 9.277231 9.498147 9.400273 10.526532 21 C 7.985360 8.530224 8.970028 8.855291 9.955643 22 C 6.613479 7.151012 7.631507 7.540983 8.599189 23 H 6.330278 6.745063 7.440667 7.333755 8.344051 24 H 8.686806 9.148240 9.728928 9.586684 10.682434 25 C 10.137071 10.771402 10.997564 10.882984 12.030166 26 H 10.603239 11.324132 11.347682 11.199416 12.405194 27 H 10.555553 11.113426 11.494756 11.471407 12.503701 28 H 10.588349 11.193746 11.471281 11.290147 12.494003 29 H 8.729653 9.525124 9.373794 9.331777 10.430358 30 H 6.388260 7.246554 6.970243 6.999390 8.018885 16 17 18 19 20 16 H 0.000000 17 H 2.420730 0.000000 18 H 4.772084 2.446619 0.000000 19 C 8.527959 6.437079 4.113774 0.000000 20 C 9.406353 7.278286 4.995549 1.396191 0.000000 21 C 9.032174 6.949082 4.881553 2.390224 1.396075 22 C 7.745983 5.736494 3.904141 2.767094 2.426840 23 H 7.704963 5.816193 4.334522 3.850787 3.401958 24 H 9.875499 7.813505 5.831425 3.377508 2.148452 25 C 10.886224 8.736948 6.398660 2.529159 1.507402 26 H 11.155801 8.963934 6.551835 2.696456 2.160053 27 H 11.365224 9.331457 7.063721 3.051156 2.157304 28 H 11.445570 9.243123 6.931849 3.390224 2.159736 29 H 9.038779 6.988315 4.657935 1.084822 2.148489 30 H 6.598006 4.650897 2.549175 2.141838 3.401882 21 22 23 24 25 21 C 0.000000 22 C 1.388687 0.000000 23 H 2.141859 1.083873 0.000000 24 H 1.084786 2.139694 2.453530 0.000000 25 C 2.529293 3.810949 4.670450 2.731317 0.000000 26 H 3.389159 4.556023 5.489031 3.710719 1.091579 27 H 3.054251 4.298652 5.119301 3.166219 1.094670 28 H 2.694528 4.064384 4.749164 2.490718 1.091558 29 H 3.377486 3.851830 4.935570 4.280259 2.730695 30 H 3.850466 3.382266 4.284137 4.935201 4.670077 26 27 28 29 30 26 H 0.000000 27 H 1.761495 0.000000 28 H 1.767351 1.761360 0.000000 29 H 2.497251 3.154590 3.714760 0.000000 30 H 4.754040 5.109890 5.492565 2.453966 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2331085 0.2014363 0.1897538 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4663828733 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.19D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.50D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.003529 0.003825 0.004609 Rot= 0.999999 -0.001266 -0.000371 -0.000200 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458802826 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0043 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 0.000664929 0.001394383 -0.000271757 2 6 -0.001121468 -0.003008388 0.000311822 3 6 0.000434136 0.003065199 0.000822720 4 6 -0.000117966 -0.001450317 -0.000567697 5 6 0.000090670 -0.000025393 0.000096317 6 6 0.000053223 0.000001041 0.000022024 7 6 0.000041177 -0.000029861 -0.000001477 8 6 -0.000108444 -0.000111127 -0.000186790 9 1 0.000106937 0.000031361 0.000041647 10 1 0.000001491 0.000001988 0.000001558 11 6 -0.000069754 0.000039554 -0.000122921 12 8 0.000015503 -0.000020833 0.000075289 13 6 0.000015670 -0.000004912 0.000015935 14 1 -0.000003273 0.000003363 0.000002407 15 1 -0.000001690 -0.000003472 -0.000000161 16 1 0.000005843 0.000004744 -0.000005540 17 1 -0.000002779 0.000002732 -0.000006939 18 1 0.000077514 -0.000065089 0.000024920 19 6 -0.000187979 0.000038875 -0.000018951 20 6 0.000056752 -0.000019796 -0.000060783 21 6 -0.000026593 -0.000005807 -0.000037031 22 6 0.000217809 0.000111548 -0.000010122 23 1 -0.000097375 -0.000025486 -0.000064418 24 1 -0.000004809 0.000009955 0.000004376 25 6 -0.000007790 0.000049256 -0.000001425 26 1 0.000001984 -0.000014475 0.000007430 27 1 -0.000000960 -0.000023422 0.000006927 28 1 0.000006913 -0.000014144 0.000005762 29 1 0.000019233 0.000004163 -0.000010909 30 1 -0.000058904 0.000064360 -0.000072214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065199 RMS 0.000535835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488583 RMS 0.000200406 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 5 out of 31 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= -2.50D-04 DEPred=-2.45D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.3993D+00 4.7558D-01 Trust test= 1.02D+00 RLast= 1.59D-01 DXMaxT set to 8.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00145 0.00441 0.01515 0.01627 Eigenvalues --- 0.01727 0.01860 0.01946 0.02098 0.02137 Eigenvalues --- 0.02150 0.02166 0.02177 0.02189 0.02190 Eigenvalues --- 0.02207 0.02223 0.02265 0.02383 0.02555 Eigenvalues --- 0.02600 0.03555 0.06781 0.07060 0.07166 Eigenvalues --- 0.07169 0.13125 0.14895 0.15051 0.15837 Eigenvalues --- 0.15991 0.15998 0.15998 0.16003 0.16009 Eigenvalues --- 0.16009 0.16024 0.16071 0.16133 0.16298 Eigenvalues --- 0.20500 0.21957 0.22125 0.22655 0.22974 Eigenvalues --- 0.23430 0.24053 0.24899 0.24972 0.25037 Eigenvalues --- 0.26398 0.28585 0.31096 0.31647 0.31952 Eigenvalues --- 0.34211 0.34325 0.34414 0.34514 0.34687 Eigenvalues --- 0.35061 0.35304 0.35378 0.35431 0.35587 Eigenvalues --- 0.35595 0.35668 0.35710 0.36050 0.38956 Eigenvalues --- 0.41927 0.42262 0.43034 0.44750 0.45438 Eigenvalues --- 0.45589 0.45813 0.46329 0.47089 0.47895 Eigenvalues --- 0.47991 0.51660 0.924551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63436053D-06 EMin= 5.34272406D-05 Quartic linear search produced a step of 0.05531. Iteration 1 RMS(Cart)= 0.00480264 RMS(Int)= 0.00002731 Iteration 2 RMS(Cart)= 0.00002826 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64388 -0.00018 -0.00014 -0.00040 -0.00054 2.64334 R2 2.62395 0.00013 0.00003 0.00035 0.00039 2.62433 R3 2.04836 -0.00004 0.00002 -0.00014 -0.00011 2.04825 R4 2.79806 0.00052 -0.00002 0.00151 0.00148 2.79954 R5 2.64351 -0.00006 -0.00014 -0.00010 -0.00024 2.64326 R6 2.64483 -0.00017 -0.00013 -0.00033 -0.00046 2.64437 R7 2.65068 -0.00007 -0.00014 -0.00022 -0.00035 2.65033 R8 2.62259 0.00011 0.00003 0.00023 0.00027 2.62286 R9 2.04757 -0.00004 0.00003 -0.00014 -0.00011 2.04746 R10 2.64176 -0.00006 0.00002 -0.00013 -0.00011 2.64165 R11 2.04566 0.00000 -0.00002 0.00002 -0.00000 2.04566 R12 2.64422 -0.00002 0.00002 -0.00005 -0.00003 2.64419 R13 2.82748 -0.00005 0.00008 -0.00014 -0.00007 2.82742 R14 2.61505 0.00005 0.00005 0.00011 0.00016 2.61520 R15 2.04561 0.00000 -0.00001 0.00000 -0.00001 2.04560 R16 2.04777 -0.00008 0.00004 -0.00022 -0.00018 2.04759 R17 2.29885 0.00008 -0.00004 0.00009 0.00006 2.29890 R18 2.86556 0.00001 -0.00003 0.00003 0.00000 2.86556 R19 2.06565 0.00000 -0.00002 0.00003 0.00002 2.06567 R20 2.05563 -0.00000 -0.00000 0.00000 0.00000 2.05563 R21 2.06566 0.00000 -0.00002 -0.00000 -0.00002 2.06564 R22 2.63842 -0.00010 0.00002 -0.00031 -0.00029 2.63813 R23 2.05002 0.00001 -0.00003 0.00003 -0.00000 2.05001 R24 2.63820 -0.00002 0.00001 0.00007 0.00007 2.63827 R25 2.84858 -0.00001 0.00003 -0.00005 -0.00002 2.84856 R26 2.62424 0.00005 0.00004 0.00001 0.00006 2.62430 R27 2.04995 0.00001 -0.00002 0.00005 0.00003 2.04998 R28 2.04822 -0.00007 0.00003 -0.00018 -0.00015 2.04807 R29 2.06278 -0.00001 -0.00002 -0.00007 -0.00009 2.06269 R30 2.06863 0.00002 -0.00003 0.00007 0.00004 2.06866 R31 2.06275 -0.00001 -0.00002 0.00005 0.00004 2.06278 A1 2.11129 0.00001 -0.00019 0.00009 -0.00010 2.11119 A2 2.08523 0.00008 -0.00019 0.00075 0.00056 2.08579 A3 2.08652 -0.00008 0.00038 -0.00082 -0.00044 2.08608 A4 2.11364 -0.00016 -0.00015 -0.00058 -0.00075 2.11289 A5 2.05657 0.00002 0.00037 -0.00009 0.00027 2.05684 A6 2.11270 0.00016 -0.00012 0.00069 0.00055 2.11325 A7 2.11117 -0.00015 -0.00016 -0.00049 -0.00067 2.11050 A8 2.11092 0.00014 -0.00012 0.00059 0.00045 2.11137 A9 2.06079 0.00002 0.00039 -0.00011 0.00027 2.06106 A10 2.11108 0.00000 -0.00019 0.00008 -0.00010 2.11098 A11 2.08389 0.00007 -0.00018 0.00067 0.00048 2.08437 A12 2.08802 -0.00007 0.00038 -0.00073 -0.00036 2.08767 A13 2.10706 0.00001 -0.00007 0.00008 0.00001 2.10707 A14 2.07501 -0.00001 0.00006 -0.00015 -0.00008 2.07493 A15 2.10106 0.00001 0.00001 0.00007 0.00007 2.10113 A16 2.06779 -0.00004 0.00014 -0.00023 -0.00009 2.06770 A17 2.14318 0.00001 -0.00007 0.00009 0.00003 2.14321 A18 2.07221 0.00003 -0.00008 0.00014 0.00007 2.07227 A19 2.10782 0.00001 -0.00005 0.00010 0.00005 2.10787 A20 2.06545 -0.00001 -0.00001 -0.00004 -0.00004 2.06541 A21 2.10989 -0.00000 0.00006 -0.00006 -0.00000 2.10989 A22 2.11176 -0.00001 -0.00021 0.00007 -0.00013 2.11163 A23 2.08214 0.00009 -0.00012 0.00076 0.00063 2.08277 A24 2.08903 -0.00008 0.00034 -0.00082 -0.00048 2.08854 A25 2.10652 0.00001 -0.00001 0.00007 0.00006 2.10658 A26 2.07622 0.00003 -0.00000 0.00008 0.00008 2.07630 A27 2.10044 -0.00003 0.00001 -0.00014 -0.00014 2.10031 A28 1.93682 -0.00001 0.00001 -0.00020 -0.00020 1.93663 A29 1.89706 -0.00000 0.00001 -0.00004 -0.00003 1.89703 A30 1.93625 0.00001 -0.00002 0.00022 0.00020 1.93645 A31 1.90933 0.00000 0.00001 -0.00000 0.00000 1.90933 A32 1.87481 -0.00000 -0.00000 -0.00000 -0.00000 1.87480 A33 1.90934 -0.00000 0.00000 0.00003 0.00003 1.90936 A34 2.11608 0.00001 -0.00004 0.00005 0.00001 2.11609 A35 2.08212 -0.00002 0.00005 -0.00019 -0.00014 2.08198 A36 2.08497 0.00002 -0.00001 0.00015 0.00013 2.08510 A37 2.05502 -0.00003 0.00010 -0.00018 -0.00008 2.05494 A38 2.11382 0.00003 -0.00005 0.00041 0.00036 2.11418 A39 2.11415 -0.00000 -0.00005 -0.00023 -0.00028 2.11387 A40 2.11638 0.00002 -0.00003 0.00009 0.00007 2.11645 A41 2.08512 -0.00001 -0.00002 0.00004 0.00003 2.08515 A42 2.08166 -0.00001 0.00004 -0.00014 -0.00009 2.08157 A43 2.11095 -0.00001 -0.00020 0.00004 -0.00016 2.11080 A44 2.08543 0.00010 -0.00012 0.00085 0.00073 2.08616 A45 2.08642 -0.00009 0.00033 -0.00088 -0.00055 2.08587 A46 1.94471 0.00000 -0.00000 0.00002 0.00001 1.94472 A47 1.93754 -0.00002 0.00002 -0.00019 -0.00017 1.93738 A48 1.94428 0.00000 0.00000 -0.00000 0.00000 1.94428 A49 1.87376 0.00000 0.00001 0.00014 0.00014 1.87391 A50 1.88676 0.00001 -0.00003 0.00019 0.00015 1.88691 A51 1.87358 0.00001 0.00000 -0.00015 -0.00014 1.87344 D1 3.12433 0.00034 0.00124 0.00078 0.00202 3.12635 D2 0.00769 -0.00028 -0.00128 0.00020 -0.00108 0.00662 D3 0.00160 0.00034 0.00107 -0.00049 0.00058 0.00218 D4 -3.11504 -0.00028 -0.00144 -0.00107 -0.00252 -3.11756 D5 -0.00183 0.00012 0.00058 -0.00022 0.00036 -0.00147 D6 -3.13617 0.00007 0.00039 -0.00067 -0.00028 -3.13645 D7 3.12089 0.00012 0.00074 0.00107 0.00181 3.12270 D8 -0.01345 0.00007 0.00055 0.00062 0.00117 -0.01228 D9 0.83776 -0.00149 0.00000 0.00000 -0.00000 0.83776 D10 -2.33096 -0.00086 0.00275 0.00009 0.00284 -2.32812 D11 -2.32959 -0.00085 0.00261 0.00059 0.00319 -2.32640 D12 0.78488 -0.00023 0.00536 0.00068 0.00603 0.79091 D13 -0.01305 0.00028 0.00122 -0.00009 0.00114 -0.01192 D14 -3.12499 0.00024 0.00078 -0.00050 0.00029 -3.12469 D15 -3.12971 -0.00033 -0.00129 -0.00065 -0.00194 -3.13165 D16 0.04155 -0.00038 -0.00172 -0.00106 -0.00279 0.03876 D17 3.12616 0.00033 0.00135 0.00048 0.00183 3.12799 D18 0.00531 0.00034 0.00117 -0.00052 0.00065 0.00596 D19 0.01094 -0.00028 -0.00131 0.00038 -0.00093 0.01000 D20 -3.10991 -0.00027 -0.00148 -0.00062 -0.00211 -3.11203 D21 -3.12643 -0.00033 -0.00136 -0.00062 -0.00198 -3.12841 D22 0.03967 -0.00037 -0.00181 -0.00106 -0.00288 0.03679 D23 -0.01120 0.00028 0.00130 -0.00054 0.00077 -0.01043 D24 -3.12829 0.00023 0.00085 -0.00098 -0.00013 -3.12842 D25 -0.00480 0.00012 0.00056 -0.00019 0.00037 -0.00444 D26 -3.13490 0.00007 0.00037 -0.00026 0.00011 -3.13479 D27 3.11600 0.00011 0.00073 0.00083 0.00156 3.11756 D28 -0.01410 0.00007 0.00054 0.00076 0.00131 -0.01279 D29 -0.00137 0.00006 0.00024 0.00015 0.00039 -0.00098 D30 3.14149 0.00000 -0.00005 0.00029 0.00024 -3.14145 D31 3.12856 0.00010 0.00043 0.00021 0.00064 3.12920 D32 -0.01177 0.00004 0.00015 0.00035 0.00050 -0.01127 D33 0.00111 -0.00006 -0.00025 -0.00030 -0.00055 0.00056 D34 3.13588 -0.00009 -0.00036 0.00028 -0.00008 3.13580 D35 3.14149 -0.00000 0.00002 -0.00044 -0.00042 3.14107 D36 -0.00693 -0.00003 -0.00008 0.00014 0.00006 -0.00687 D37 -3.14127 0.00003 0.00012 0.00052 0.00065 -3.14062 D38 -0.00015 0.00003 0.00010 0.00078 0.00088 0.00073 D39 0.00160 -0.00002 -0.00016 0.00067 0.00050 0.00210 D40 -3.14047 -0.00002 -0.00019 0.00092 0.00074 -3.13973 D41 0.00531 -0.00011 -0.00054 0.00051 -0.00003 0.00529 D42 3.12231 -0.00006 -0.00009 0.00098 0.00088 3.12319 D43 -3.12928 -0.00009 -0.00043 -0.00009 -0.00051 -3.12979 D44 -0.01228 -0.00004 0.00002 0.00038 0.00040 -0.01189 D45 1.03954 0.00000 -0.00007 0.00097 0.00090 1.04044 D46 3.13991 0.00000 -0.00005 0.00081 0.00076 3.14066 D47 -1.04325 0.00000 -0.00006 0.00096 0.00090 -1.04236 D48 -2.10252 0.00000 -0.00009 0.00122 0.00113 -2.10139 D49 -0.00216 0.00000 -0.00007 0.00107 0.00099 -0.00117 D50 2.09787 0.00000 -0.00008 0.00121 0.00113 2.09900 D51 0.00102 0.00005 0.00021 0.00012 0.00033 0.00135 D52 -3.11982 0.00001 -0.00005 0.00047 0.00042 -3.11941 D53 3.13536 0.00010 0.00040 0.00056 0.00097 3.13632 D54 0.01451 0.00006 0.00015 0.00091 0.00106 0.01556 D55 -0.00642 -0.00005 -0.00026 -0.00001 -0.00027 -0.00669 D56 3.12864 -0.00009 -0.00033 -0.00000 -0.00034 3.12831 D57 3.11443 -0.00001 -0.00000 -0.00035 -0.00035 3.11407 D58 -0.03370 -0.00004 -0.00008 -0.00035 -0.00042 -0.03412 D59 -0.53114 0.00003 0.00022 0.01289 0.01311 -0.51803 D60 1.55640 0.00002 0.00024 0.01295 0.01320 1.56959 D61 -2.63976 0.00002 0.00026 0.01264 0.01290 -2.62686 D62 2.63190 -0.00001 -0.00005 0.01325 0.01321 2.64511 D63 -1.56375 -0.00002 -0.00002 0.01331 0.01329 -1.55046 D64 0.52328 -0.00003 -0.00000 0.01300 0.01300 0.53628 D65 0.01273 -0.00012 -0.00047 -0.00001 -0.00048 0.01225 D66 3.12465 -0.00007 -0.00005 0.00043 0.00039 3.12503 D67 -3.12234 -0.00008 -0.00040 -0.00001 -0.00041 -3.12275 D68 -0.01043 -0.00003 0.00003 0.00043 0.00045 -0.00998 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.026213 0.001800 NO RMS Displacement 0.004802 0.001200 NO Predicted change in Energy=-2.037152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071041 -0.544275 0.088212 2 6 0 0.009423 -0.021173 1.383015 3 6 0 1.276778 -0.067656 2.148751 4 6 0 2.483425 0.337647 1.567476 5 6 0 3.668492 0.309475 2.289450 6 6 0 3.684500 -0.120485 3.619491 7 6 0 2.478586 -0.520337 4.205810 8 6 0 1.297262 -0.491516 3.485506 9 1 0 0.376566 -0.821367 3.951957 10 1 0 2.494325 -0.858063 5.234143 11 6 0 4.934416 -0.169356 4.440436 12 8 0 4.904562 -0.551328 5.595053 13 6 0 6.243806 0.265100 3.811007 14 1 0 6.190650 1.304091 3.475527 15 1 0 7.036077 0.164016 4.549508 16 1 0 6.480586 -0.348865 2.938179 17 1 0 4.581586 0.636544 1.808696 18 1 0 2.487922 0.695322 0.544760 19 6 0 -1.264711 -0.515810 -0.620962 20 6 0 -2.422967 0.032674 -0.067311 21 6 0 -2.341379 0.554359 1.225097 22 6 0 -1.151979 0.522910 1.941252 23 1 0 -1.116734 0.949976 2.936733 24 1 0 -3.221409 0.998628 1.677838 25 6 0 -3.724164 0.036755 -0.828301 26 1 0 -3.555730 0.081512 -1.905828 27 1 0 -4.300397 -0.871546 -0.625101 28 1 0 -4.347600 0.887371 -0.546665 29 1 0 -1.297616 -0.933531 -1.621593 30 1 0 0.807072 -0.992756 -0.361888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398794 0.000000 3 C 2.507908 1.481452 0.000000 4 C 3.080796 2.506684 1.399339 0.000000 5 C 4.422492 3.784142 2.425349 1.387956 0.000000 6 C 5.172390 4.303240 2.821877 2.421411 1.397902 7 C 4.843117 3.783398 2.425027 2.774341 2.403518 8 C 3.662873 2.510023 1.402494 2.402777 2.773962 9 H 3.899443 2.715615 2.151746 3.386431 3.857396 10 H 5.758486 4.659003 3.409810 3.856720 3.378317 11 C 6.643569 5.798735 4.317461 3.810289 2.541374 12 O 7.421723 6.479561 5.027102 4.782631 3.632611 13 C 7.375065 6.696613 5.248351 4.379402 2.991546 14 H 7.355211 6.659016 5.271448 4.279975 2.959278 15 H 8.421162 7.709400 6.243944 5.445118 4.058282 16 H 7.147328 6.663472 5.270853 4.281053 2.960090 17 H 5.099150 4.638800 3.396070 2.133027 1.082516 18 H 2.879813 2.712746 2.149836 1.083467 2.141627 19 C 1.388736 2.425698 3.785673 4.423367 5.786889 20 C 2.426647 2.832467 4.313828 5.180562 6.537340 21 C 2.766576 2.425376 3.785644 4.841790 6.108303 22 C 2.396053 1.398753 2.508124 3.659262 4.837741 23 H 3.382356 2.150674 2.717607 3.900122 4.871098 24 H 3.851270 3.400763 4.646763 5.744058 6.951239 25 C 3.810893 4.339695 5.820925 6.660664 8.027833 26 H 4.063357 4.851531 6.309913 6.971430 8.357135 27 H 4.301556 4.830137 6.280556 7.231168 8.566949 28 H 4.554299 4.851059 6.309594 7.171799 8.522631 29 H 2.139963 3.401238 4.646799 5.107086 6.442325 30 H 1.083885 2.150559 2.716568 2.881419 4.112556 6 7 8 9 10 6 C 0.000000 7 C 1.399243 0.000000 8 C 2.419612 1.383906 0.000000 9 H 3.397675 2.138586 1.083540 0.000000 10 H 2.137203 1.082485 2.150593 2.475934 0.000000 11 C 1.496204 2.491854 3.774198 4.630089 2.656752 12 O 2.361572 2.795768 4.179280 4.824462 2.456336 13 C 2.595265 3.866479 5.014651 5.968650 4.164783 14 H 2.886335 4.200151 5.212442 6.208714 4.629304 15 H 3.489834 4.621385 5.873315 6.758486 4.705410 16 H 2.886943 4.201463 5.214093 6.205647 4.628283 17 H 2.157970 3.392218 3.856293 4.939763 4.280677 18 H 3.398722 3.857617 3.387366 4.285692 4.939976 19 C 6.529351 6.108194 4.840183 4.868135 6.966329 20 C 7.135623 6.526148 5.170820 4.972050 7.285505 21 C 6.519184 5.768162 4.409423 4.088473 6.438278 22 C 5.159649 4.404270 3.067990 2.861200 5.103504 23 H 4.966275 4.086405 2.864686 2.529482 4.646165 24 H 7.260441 6.417775 5.089850 4.629192 6.983138 25 C 8.642678 8.007918 6.640988 6.356354 8.730609 26 H 9.109933 8.609722 7.276426 7.112790 9.405592 27 H 9.074097 8.331607 6.955235 6.544155 8.972133 28 H 9.104245 8.435905 7.072779 6.743525 9.125581 29 H 7.276777 6.956225 5.745540 5.820647 7.834898 30 H 4.989171 4.886820 3.910750 4.338659 5.846411 11 12 13 14 15 11 C 0.000000 12 O 1.216526 0.000000 13 C 1.516389 2.375489 0.000000 14 H 2.163381 3.096610 1.093103 0.000000 15 H 2.130731 2.479564 1.087794 1.779875 0.000000 16 H 2.163248 3.095775 1.093091 1.762121 1.779888 17 H 2.774890 3.981439 2.628725 2.411023 3.709429 18 H 4.680736 5.735830 4.996011 4.761323 6.083257 19 C 8.010428 8.757856 8.753857 8.699177 9.803011 20 C 8.630856 9.278799 9.497806 9.400138 10.526433 21 C 7.987450 8.533623 8.970842 8.855623 9.956946 22 C 6.615841 7.154436 7.632830 7.541780 8.600935 23 H 6.334859 6.751044 7.443854 7.335772 8.347881 24 H 8.689856 9.153051 9.730301 9.587066 10.684526 25 C 10.137706 10.773126 10.997079 10.882675 12.029956 26 H 10.602857 11.324321 11.346665 11.200250 12.404216 27 H 10.556254 11.114141 11.495705 11.472167 12.504584 28 H 10.589791 11.197905 11.469717 11.287445 12.493292 29 H 8.727564 9.523291 9.371388 9.330687 10.427730 30 H 6.385551 7.243578 6.968022 6.998869 8.016261 16 17 18 19 20 16 H 0.000000 17 H 2.419289 0.000000 18 H 4.770759 2.446307 0.000000 19 C 8.525549 6.435088 4.111934 0.000000 20 C 9.404881 7.276526 4.993051 1.396037 0.000000 21 C 9.032028 6.948006 4.879025 2.390065 1.396113 22 C 7.746606 5.736223 3.902409 2.767054 2.426946 23 H 7.707545 5.817349 4.333581 3.850665 3.401759 24 H 9.875874 7.812487 5.828578 3.377376 2.148516 25 C 10.884484 8.734929 6.396016 2.529274 1.507394 26 H 11.152455 8.962235 6.550410 2.693778 2.160019 27 H 11.366607 9.332060 7.064342 3.056461 2.157195 28 H 11.442116 9.238020 6.924771 3.388015 2.159746 29 H 9.035141 6.985488 4.655807 1.084821 2.148432 30 H 6.594982 4.648979 2.548896 2.141701 3.401681 21 22 23 24 25 21 C 0.000000 22 C 1.388718 0.000000 23 H 2.141487 1.083794 0.000000 24 H 1.084804 2.139680 2.452924 0.000000 25 C 2.529121 3.810893 4.669919 2.731062 0.000000 26 H 3.391302 4.557727 5.491205 3.714235 1.091530 27 H 3.048638 4.294556 5.112760 3.156786 1.094690 28 H 2.697214 4.066271 4.751471 2.495817 1.091576 29 H 3.377412 3.851791 4.935449 4.280241 2.731100 30 H 3.850303 3.382245 4.284406 4.935053 4.670068 26 27 28 29 30 26 H 0.000000 27 H 1.761565 0.000000 28 H 1.767425 1.761298 0.000000 29 H 2.492023 3.164417 3.711275 0.000000 30 H 4.750984 5.115684 5.489961 2.453585 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2332400 0.2013894 0.1897471 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4357460283 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.19D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.53D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000322 0.000927 0.000602 Rot= 1.000000 -0.000268 -0.000048 -0.000087 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458805101 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0043 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 0.000473466 0.001385368 -0.000489852 2 6 -0.000594842 -0.002765109 0.000519041 3 6 -0.000027752 0.002817709 0.000514264 4 6 0.000160078 -0.001438601 -0.000509545 5 6 0.000032401 0.000007455 0.000028550 6 6 0.000031605 -0.000020644 0.000015778 7 6 0.000007758 0.000020597 0.000010119 8 6 -0.000027486 -0.000011572 -0.000018209 9 1 0.000016623 -0.000003496 0.000004808 10 1 -0.000003269 -0.000010885 0.000000276 11 6 -0.000028823 0.000020742 -0.000062269 12 8 -0.000006696 -0.000012929 0.000034274 13 6 0.000006795 0.000001231 0.000005814 14 1 0.000001687 0.000003210 -0.000000913 15 1 -0.000003407 -0.000000601 -0.000001299 16 1 0.000003100 0.000000942 -0.000005786 17 1 0.000001231 0.000002666 -0.000003060 18 1 0.000026425 -0.000011666 0.000009659 19 6 -0.000071631 0.000020422 -0.000016695 20 6 0.000019841 -0.000017844 -0.000028706 21 6 -0.000000656 -0.000006802 0.000006742 22 6 0.000015518 0.000017515 0.000014315 23 1 -0.000012776 -0.000005273 -0.000009485 24 1 -0.000000961 0.000006299 0.000000925 25 6 0.000001635 0.000019696 0.000002333 26 1 -0.000001603 -0.000004983 -0.000000315 27 1 -0.000001158 -0.000009022 0.000000945 28 1 0.000000349 -0.000004433 0.000000304 29 1 0.000004817 -0.000005597 -0.000002281 30 1 -0.000022271 0.000005607 -0.000019731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817709 RMS 0.000485747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001427650 RMS 0.000182869 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 5 out of 31 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= -2.28D-06 DEPred=-2.04D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 1.3993D+00 1.0239D-01 Trust test= 1.12D+00 RLast= 3.41D-02 DXMaxT set to 8.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00145 0.00440 0.01532 0.01630 Eigenvalues --- 0.01733 0.01859 0.01926 0.02096 0.02142 Eigenvalues --- 0.02150 0.02168 0.02181 0.02188 0.02191 Eigenvalues --- 0.02208 0.02219 0.02262 0.02384 0.02555 Eigenvalues --- 0.02612 0.03555 0.06781 0.07046 0.07166 Eigenvalues --- 0.07171 0.12807 0.14891 0.14995 0.15874 Eigenvalues --- 0.15990 0.15998 0.15999 0.16002 0.16007 Eigenvalues --- 0.16012 0.16021 0.16081 0.16145 0.16246 Eigenvalues --- 0.20542 0.21869 0.22101 0.22443 0.22976 Eigenvalues --- 0.23315 0.24058 0.24903 0.24977 0.25048 Eigenvalues --- 0.26332 0.28700 0.31111 0.31512 0.31815 Eigenvalues --- 0.34211 0.34325 0.34412 0.34514 0.34687 Eigenvalues --- 0.34995 0.35067 0.35373 0.35406 0.35587 Eigenvalues --- 0.35594 0.35667 0.35709 0.35985 0.37918 Eigenvalues --- 0.41927 0.42262 0.43054 0.44752 0.45261 Eigenvalues --- 0.45591 0.45806 0.46150 0.47138 0.47686 Eigenvalues --- 0.47987 0.51243 0.923751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.26D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41357 0.41260 0.40684 0.40588 0.40552 D62 A38 A39 A49 A51 1 0.40456 0.00696 -0.00684 0.00592 -0.00546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.65216002D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57517 -0.57517 Iteration 1 RMS(Cart)= 0.00247036 RMS(Int)= 0.00001014 Iteration 2 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64334 -0.00004 -0.00031 0.00012 -0.00019 2.64314 R2 2.62433 0.00005 0.00022 -0.00001 0.00021 2.62454 R3 2.04825 -0.00001 -0.00006 0.00004 -0.00003 2.04822 R4 2.79954 0.00013 0.00085 -0.00046 0.00040 2.79994 R5 2.64326 0.00001 -0.00014 0.00021 0.00007 2.64333 R6 2.64437 -0.00003 -0.00026 0.00018 -0.00008 2.64428 R7 2.65033 -0.00000 -0.00020 0.00018 -0.00002 2.65031 R8 2.62286 0.00003 0.00015 -0.00008 0.00008 2.62293 R9 2.04746 -0.00001 -0.00006 0.00003 -0.00003 2.04743 R10 2.64165 -0.00001 -0.00006 0.00004 -0.00002 2.64163 R11 2.04566 0.00000 -0.00000 0.00001 0.00001 2.04567 R12 2.64419 0.00000 -0.00002 0.00003 0.00001 2.64420 R13 2.82742 -0.00004 -0.00004 -0.00011 -0.00015 2.82727 R14 2.61520 0.00001 0.00009 -0.00006 0.00003 2.61523 R15 2.04560 0.00000 -0.00000 0.00001 0.00001 2.04561 R16 2.04759 -0.00001 -0.00010 0.00007 -0.00003 2.04756 R17 2.29890 0.00004 0.00003 0.00002 0.00005 2.29895 R18 2.86556 0.00001 0.00000 0.00003 0.00003 2.86559 R19 2.06567 0.00000 0.00001 0.00000 0.00001 2.06568 R20 2.05563 -0.00000 0.00000 -0.00001 -0.00001 2.05562 R21 2.06564 0.00001 -0.00001 0.00002 0.00001 2.06565 R22 2.63813 -0.00003 -0.00017 0.00001 -0.00016 2.63797 R23 2.05001 0.00000 -0.00000 0.00000 0.00000 2.05001 R24 2.63827 0.00001 0.00004 0.00007 0.00012 2.63839 R25 2.84856 -0.00000 -0.00001 0.00001 -0.00000 2.84856 R26 2.62430 0.00001 0.00003 -0.00010 -0.00006 2.62423 R27 2.04998 0.00000 0.00002 0.00000 0.00002 2.05000 R28 2.04807 -0.00001 -0.00009 0.00006 -0.00003 2.04804 R29 2.06269 -0.00000 -0.00005 0.00001 -0.00005 2.06264 R30 2.06866 0.00001 0.00002 -0.00000 0.00002 2.06868 R31 2.06278 -0.00000 0.00002 0.00002 0.00004 2.06282 A1 2.11119 -0.00000 -0.00006 0.00005 -0.00000 2.11119 A2 2.08579 0.00003 0.00032 -0.00011 0.00021 2.08600 A3 2.08608 -0.00003 -0.00025 0.00005 -0.00021 2.08587 A4 2.11289 0.00001 -0.00043 0.00041 -0.00002 2.11287 A5 2.05684 0.00001 0.00015 -0.00014 0.00002 2.05685 A6 2.11325 -0.00000 0.00032 -0.00030 0.00001 2.11326 A7 2.11050 0.00000 -0.00038 0.00035 -0.00003 2.11047 A8 2.11137 -0.00000 0.00026 -0.00025 0.00001 2.11139 A9 2.06106 0.00001 0.00016 -0.00013 0.00003 2.06109 A10 2.11098 -0.00000 -0.00006 0.00005 -0.00001 2.11097 A11 2.08437 0.00003 0.00028 -0.00009 0.00018 2.08456 A12 2.08767 -0.00002 -0.00021 0.00003 -0.00017 2.08749 A13 2.10707 -0.00000 0.00001 -0.00000 0.00001 2.10708 A14 2.07493 -0.00000 -0.00005 0.00002 -0.00003 2.07490 A15 2.10113 0.00000 0.00004 -0.00002 0.00002 2.10115 A16 2.06770 -0.00000 -0.00005 0.00003 -0.00002 2.06768 A17 2.14321 -0.00000 0.00001 -0.00004 -0.00002 2.14319 A18 2.07227 0.00001 0.00004 0.00001 0.00005 2.07232 A19 2.10787 0.00000 0.00003 -0.00002 0.00001 2.10788 A20 2.06541 0.00000 -0.00003 0.00006 0.00003 2.06544 A21 2.10989 -0.00001 -0.00000 -0.00004 -0.00004 2.10985 A22 2.11163 -0.00000 -0.00008 0.00007 -0.00001 2.11162 A23 2.08277 0.00002 0.00036 -0.00024 0.00013 2.08290 A24 2.08854 -0.00001 -0.00028 0.00016 -0.00012 2.08843 A25 2.10658 -0.00001 0.00004 -0.00008 -0.00004 2.10654 A26 2.07630 0.00001 0.00004 0.00002 0.00006 2.07636 A27 2.10031 0.00000 -0.00008 0.00006 -0.00002 2.10029 A28 1.93663 0.00000 -0.00011 0.00010 -0.00002 1.93661 A29 1.89703 -0.00000 -0.00002 -0.00002 -0.00004 1.89700 A30 1.93645 0.00000 0.00012 -0.00005 0.00007 1.93653 A31 1.90933 -0.00000 0.00000 -0.00001 -0.00001 1.90932 A32 1.87480 -0.00000 -0.00000 -0.00002 -0.00002 1.87478 A33 1.90936 -0.00000 0.00001 -0.00000 0.00001 1.90937 A34 2.11609 0.00000 0.00001 0.00001 0.00002 2.11610 A35 2.08198 -0.00001 -0.00008 0.00002 -0.00006 2.08192 A36 2.08510 0.00001 0.00008 -0.00003 0.00005 2.08515 A37 2.05494 -0.00001 -0.00005 0.00001 -0.00004 2.05491 A38 2.11418 0.00001 0.00021 -0.00000 0.00020 2.11438 A39 2.11387 -0.00000 -0.00016 -0.00001 -0.00016 2.11371 A40 2.11645 0.00001 0.00004 -0.00001 0.00002 2.11647 A41 2.08515 -0.00000 0.00001 -0.00000 0.00001 2.08516 A42 2.08157 -0.00000 -0.00005 0.00002 -0.00003 2.08153 A43 2.11080 -0.00000 -0.00009 0.00007 -0.00001 2.11078 A44 2.08616 0.00002 0.00042 -0.00031 0.00011 2.08627 A45 2.08587 -0.00001 -0.00032 0.00022 -0.00009 2.08578 A46 1.94472 0.00000 0.00001 0.00002 0.00002 1.94474 A47 1.93738 -0.00001 -0.00010 0.00005 -0.00004 1.93734 A48 1.94428 0.00000 0.00000 0.00001 0.00002 1.94430 A49 1.87391 -0.00000 0.00008 0.00001 0.00009 1.87400 A50 1.88691 0.00000 0.00009 -0.00006 0.00003 1.88694 A51 1.87344 0.00000 -0.00008 -0.00003 -0.00011 1.87332 D1 3.12635 0.00029 0.00116 -0.00105 0.00012 3.12647 D2 0.00662 -0.00025 -0.00062 0.00043 -0.00019 0.00643 D3 0.00218 0.00032 0.00033 -0.00029 0.00004 0.00222 D4 -3.11756 -0.00022 -0.00145 0.00118 -0.00026 -3.11782 D5 -0.00147 0.00011 0.00021 -0.00015 0.00006 -0.00141 D6 -3.13645 0.00008 -0.00016 0.00030 0.00014 -3.13632 D7 3.12270 0.00007 0.00104 -0.00090 0.00014 3.12284 D8 -0.01228 0.00004 0.00067 -0.00046 0.00022 -0.01207 D9 0.83776 -0.00143 -0.00000 0.00000 -0.00000 0.83776 D10 -2.32812 -0.00087 0.00163 -0.00139 0.00024 -2.32788 D11 -2.32640 -0.00087 0.00184 -0.00152 0.00031 -2.32609 D12 0.79091 -0.00031 0.00347 -0.00292 0.00055 0.79146 D13 -0.01192 0.00025 0.00065 -0.00046 0.00019 -0.01173 D14 -3.12469 0.00022 0.00017 -0.00013 0.00004 -3.12465 D15 -3.13165 -0.00029 -0.00112 0.00101 -0.00011 -3.13176 D16 0.03876 -0.00033 -0.00160 0.00134 -0.00026 0.03850 D17 3.12799 0.00029 0.00105 -0.00104 0.00001 3.12800 D18 0.00596 0.00032 0.00038 -0.00054 -0.00017 0.00580 D19 0.01000 -0.00025 -0.00054 0.00031 -0.00022 0.00978 D20 -3.11203 -0.00022 -0.00122 0.00082 -0.00040 -3.11243 D21 -3.12841 -0.00029 -0.00114 0.00112 -0.00003 -3.12844 D22 0.03679 -0.00032 -0.00165 0.00158 -0.00008 0.03672 D23 -0.01043 0.00025 0.00044 -0.00023 0.00021 -0.01022 D24 -3.12842 0.00022 -0.00007 0.00023 0.00016 -3.12826 D25 -0.00444 0.00011 0.00021 -0.00004 0.00017 -0.00427 D26 -3.13479 0.00007 0.00007 -0.00002 0.00004 -3.13475 D27 3.11756 0.00008 0.00090 -0.00054 0.00035 3.11791 D28 -0.01279 0.00004 0.00075 -0.00053 0.00022 -0.01257 D29 -0.00098 0.00004 0.00022 -0.00032 -0.00009 -0.00108 D30 -3.14145 -0.00001 0.00014 -0.00013 0.00000 -3.14145 D31 3.12920 0.00008 0.00037 -0.00033 0.00004 3.12924 D32 -0.01127 0.00003 0.00029 -0.00015 0.00013 -0.01113 D33 0.00056 -0.00004 -0.00032 0.00040 0.00008 0.00064 D34 3.13580 -0.00008 -0.00005 -0.00012 -0.00016 3.13564 D35 3.14107 0.00000 -0.00024 0.00022 -0.00001 3.14106 D36 -0.00687 -0.00004 0.00003 -0.00029 -0.00026 -0.00713 D37 -3.14062 0.00002 0.00037 -0.00025 0.00012 -3.14050 D38 0.00073 0.00002 0.00051 -0.00035 0.00016 0.00089 D39 0.00210 -0.00002 0.00029 -0.00007 0.00022 0.00232 D40 -3.13973 -0.00002 0.00042 -0.00017 0.00026 -3.13948 D41 0.00529 -0.00011 -0.00002 -0.00012 -0.00014 0.00515 D42 3.12319 -0.00008 0.00051 -0.00059 -0.00009 3.12311 D43 -3.12979 -0.00007 -0.00030 0.00040 0.00011 -3.12969 D44 -0.01189 -0.00003 0.00023 -0.00007 0.00016 -0.01173 D45 1.04044 0.00000 0.00052 -0.00017 0.00035 1.04079 D46 3.14066 0.00000 0.00044 -0.00013 0.00030 3.14097 D47 -1.04236 0.00000 0.00052 -0.00018 0.00034 -1.04202 D48 -2.10139 0.00000 0.00065 -0.00027 0.00038 -2.10101 D49 -0.00117 0.00000 0.00057 -0.00023 0.00034 -0.00083 D50 2.09900 0.00000 0.00065 -0.00028 0.00037 2.09937 D51 0.00135 0.00004 0.00019 -0.00012 0.00007 0.00142 D52 -3.11941 0.00000 0.00024 -0.00015 0.00009 -3.11932 D53 3.13632 0.00008 0.00056 -0.00056 -0.00001 3.13631 D54 0.01556 0.00003 0.00061 -0.00060 0.00001 0.01557 D55 -0.00669 -0.00004 -0.00015 0.00009 -0.00007 -0.00675 D56 3.12831 -0.00008 -0.00019 0.00006 -0.00013 3.12817 D57 3.11407 -0.00000 -0.00020 0.00012 -0.00008 3.11400 D58 -0.03412 -0.00004 -0.00024 0.00010 -0.00014 -0.03426 D59 -0.51803 0.00002 0.00754 0.00146 0.00901 -0.50902 D60 1.56959 0.00002 0.00759 0.00152 0.00911 1.57870 D61 -2.62686 0.00002 0.00742 0.00152 0.00895 -2.61791 D62 2.64511 -0.00002 0.00760 0.00142 0.00902 2.65413 D63 -1.55046 -0.00002 0.00764 0.00148 0.00912 -1.54134 D64 0.53628 -0.00002 0.00748 0.00148 0.00896 0.54523 D65 0.01225 -0.00011 -0.00028 0.00021 -0.00007 0.01219 D66 3.12503 -0.00007 0.00022 -0.00013 0.00009 3.12512 D67 -3.12275 -0.00007 -0.00024 0.00024 -0.00000 -3.12276 D68 -0.00998 -0.00003 0.00026 -0.00011 0.00015 -0.00982 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.016450 0.001800 NO RMS Displacement 0.002470 0.001200 NO Predicted change in Energy=-9.384462D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070980 -0.544000 0.088121 2 6 0 0.009313 -0.021349 1.383006 3 6 0 1.276849 -0.067810 2.148849 4 6 0 2.483349 0.337962 1.567702 5 6 0 3.668468 0.309815 2.289668 6 6 0 3.684640 -0.120786 3.619489 7 6 0 2.478828 -0.521200 4.205647 8 6 0 1.297473 -0.492384 3.485361 9 1 0 0.376960 -0.822768 3.951757 10 1 0 2.494660 -0.859581 5.233768 11 6 0 4.934541 -0.169636 4.440316 12 8 0 4.904835 -0.552314 5.594733 13 6 0 6.243782 0.265744 3.811181 14 1 0 6.190316 1.305039 3.476672 15 1 0 7.036100 0.164208 4.549563 16 1 0 6.480722 -0.347321 2.937757 17 1 0 4.581462 0.637305 1.808998 18 1 0 2.487961 0.695856 0.545080 19 6 0 -1.264698 -0.515454 -0.621186 20 6 0 -2.422988 0.032722 -0.067515 21 6 0 -2.341489 0.554151 1.225068 22 6 0 -1.152166 0.522628 1.941282 23 1 0 -1.117136 0.949427 2.936867 24 1 0 -3.221553 0.998332 1.677854 25 6 0 -3.724283 0.036916 -0.828337 26 1 0 -3.555862 0.072807 -1.906172 27 1 0 -4.304568 -0.867211 -0.618120 28 1 0 -4.343898 0.892394 -0.552987 29 1 0 -1.297443 -0.932983 -1.621903 30 1 0 0.807110 -0.992195 -0.362272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398692 0.000000 3 C 2.507988 1.481662 0.000000 4 C 3.080847 2.506805 1.399294 0.000000 5 C 4.422588 3.784326 2.425339 1.387996 0.000000 6 C 5.172462 4.303461 2.821887 2.421442 1.397892 7 C 4.843146 3.783604 2.425022 2.774335 2.403499 8 C 3.662864 2.510205 1.402481 2.402747 2.773954 9 H 3.899493 2.715864 2.151799 3.386427 3.857371 10 H 5.758453 4.659178 3.409792 3.856718 3.378318 11 C 6.643568 5.798880 4.317395 3.810238 2.541280 12 O 7.421697 6.479715 5.027041 4.782589 3.632537 13 C 7.375167 6.696795 5.248336 4.379414 2.991519 14 H 7.355614 6.659396 5.271621 4.280305 2.959590 15 H 8.421200 7.709556 6.243895 5.445110 4.058235 16 H 7.147301 6.663531 5.270749 4.280847 2.959834 17 H 5.099227 4.638948 3.396049 2.133051 1.082521 18 H 2.879971 2.712969 2.149896 1.083451 2.141544 19 C 1.388846 2.425701 3.785887 4.423506 5.787077 20 C 2.426679 2.832494 4.314067 5.180661 6.537502 21 C 2.766550 2.425369 3.785839 4.841817 6.108409 22 C 2.396010 1.398791 2.508349 3.659321 4.837889 23 H 3.382325 2.150762 2.717887 3.900255 4.871342 24 H 3.851253 3.400761 4.646947 5.744051 6.951313 25 C 3.811034 4.339720 5.821162 6.660805 8.028025 26 H 4.062273 4.851601 6.310156 6.972101 8.357763 27 H 4.304243 4.830068 6.280715 7.232294 8.567959 28 H 4.553249 4.851128 6.309890 7.170497 8.521625 29 H 2.140023 3.401200 4.646943 5.107178 6.442453 30 H 1.083870 2.150585 2.716776 2.881648 4.112831 6 7 8 9 10 6 C 0.000000 7 C 1.399249 0.000000 8 C 2.419637 1.383922 0.000000 9 H 3.397636 2.138516 1.083524 0.000000 10 H 2.137234 1.082489 2.150584 2.475795 0.000000 11 C 1.496127 2.491826 3.774171 4.629992 2.656805 12 O 2.361499 2.795718 4.179246 4.824331 2.456350 13 C 2.595257 3.866493 5.014668 5.968603 4.164857 14 H 2.886483 4.200203 5.212554 6.208735 4.629346 15 H 3.489776 4.621341 5.873285 6.758375 4.705418 16 H 2.886893 4.201540 5.214114 6.205655 4.628474 17 H 2.157978 3.392217 3.856290 4.939744 4.280708 18 H 3.398667 3.857598 3.387393 4.285789 4.939962 19 C 6.529551 6.108382 4.840349 4.868396 6.966467 20 C 7.135873 6.526450 5.171122 4.972536 7.285812 21 C 6.519435 5.768508 4.409785 4.089095 6.438683 22 C 5.159947 4.404662 3.068414 2.861875 5.103949 23 H 4.966728 4.086992 2.865310 2.530415 4.646862 24 H 7.260708 6.418182 5.090277 4.629939 6.983656 25 C 8.642926 8.008188 6.641249 6.356772 8.730869 26 H 9.110175 8.609568 7.276190 7.112277 9.405153 27 H 9.074246 8.330841 6.954274 6.542359 8.970739 28 H 9.104588 8.437561 7.074669 6.746925 9.128078 29 H 7.276882 6.956301 5.745595 5.820778 7.834899 30 H 4.989384 4.886958 3.910824 4.338730 5.846457 11 12 13 14 15 11 C 0.000000 12 O 1.216554 0.000000 13 C 1.516403 2.375512 0.000000 14 H 2.163388 3.096515 1.093110 0.000000 15 H 2.130712 2.479531 1.087789 1.779871 0.000000 16 H 2.163315 3.095959 1.093095 1.762118 1.779895 17 H 2.774825 3.981401 2.628707 2.411518 3.709415 18 H 4.680566 5.735696 4.995859 4.761594 6.083099 19 C 8.010553 8.757976 8.754051 8.699648 9.803154 20 C 8.631033 9.279025 9.497973 9.400482 10.526587 21 C 7.987635 8.533900 8.970955 8.855804 9.957082 22 C 6.616072 7.154751 7.632992 7.541992 8.601121 23 H 6.335255 6.751564 7.444123 7.335987 8.348210 24 H 8.690064 9.153394 9.730382 9.587132 10.684658 25 C 10.137880 10.773333 10.997264 10.883038 12.030122 26 H 10.603002 11.324211 11.347175 11.201849 12.404617 27 H 10.556303 11.113587 11.496521 11.472951 12.505180 28 H 10.590110 11.199139 11.468986 11.286191 12.492823 29 H 8.727590 9.523287 9.371522 9.331171 10.427787 30 H 6.385698 7.243669 6.968322 6.999549 8.016464 16 17 18 19 20 16 H 0.000000 17 H 2.418837 0.000000 18 H 4.770248 2.446153 0.000000 19 C 8.525601 6.435234 4.112164 0.000000 20 C 9.404900 7.276616 4.993239 1.395953 0.000000 21 C 9.032019 6.948031 4.879144 2.390018 1.396174 22 C 7.746661 5.736300 3.902552 2.767041 2.426986 23 H 7.707723 5.817519 4.333782 3.850635 3.401751 24 H 9.875843 7.812463 5.828654 3.377338 2.148586 25 C 10.884541 8.735067 6.396284 2.529344 1.507394 26 H 11.152272 8.963102 6.551689 2.691965 2.160017 27 H 11.368247 9.333596 7.066446 3.060156 2.157172 28 H 11.440917 9.236130 6.922332 3.386468 2.159772 29 H 9.035118 6.985586 4.655987 1.084821 2.148385 30 H 6.595144 4.649238 2.549130 2.141660 3.401598 21 22 23 24 25 21 C 0.000000 22 C 1.388685 0.000000 23 H 2.141387 1.083778 0.000000 24 H 1.084815 2.139638 2.452769 0.000000 25 C 2.529056 3.810839 4.669760 2.730944 0.000000 26 H 3.392796 4.558837 5.492803 3.716666 1.091504 27 H 3.044880 4.291833 5.108604 3.150345 1.094700 28 H 2.699172 4.067586 4.753349 2.499506 1.091598 29 H 3.377402 3.851778 4.935419 4.280253 2.731300 30 H 3.850261 3.382279 4.284500 4.935021 4.670097 26 27 28 29 30 26 H 0.000000 27 H 1.761610 0.000000 28 H 1.767438 1.761249 0.000000 29 H 2.488549 3.170916 3.708837 0.000000 30 H 4.749041 5.119603 5.488255 2.453431 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2332576 0.2013779 0.1897406 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4236663538 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.19D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.53D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000025 0.000515 -0.000030 Rot= 1.000000 -0.000121 -0.000002 -0.000054 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) = -655.458805207 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0043 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 0.000416314 0.001372666 -0.000552248 2 6 -0.000484826 -0.002734899 0.000587964 3 6 -0.000141947 0.002792730 0.000453825 4 6 0.000220946 -0.001431065 -0.000495878 5 6 0.000011178 -0.000001785 0.000010089 6 6 0.000003866 0.000001013 -0.000001416 7 6 0.000001788 -0.000002861 -0.000000403 8 6 -0.000006945 0.000004511 0.000002578 9 1 -0.000000544 -0.000001235 -0.000001554 10 1 -0.000000790 -0.000002018 -0.000000912 11 6 -0.000005652 0.000004822 -0.000010965 12 8 0.000002215 -0.000002106 0.000006099 13 6 0.000000646 -0.000000148 0.000002466 14 1 -0.000000174 0.000000611 0.000000914 15 1 0.000000195 0.000000123 -0.000000057 16 1 0.000000550 0.000001098 -0.000000571 17 1 -0.000001491 0.000000742 -0.000000183 18 1 0.000004680 -0.000000013 0.000003161 19 6 -0.000023215 0.000004153 -0.000005186 20 6 0.000008784 -0.000006361 -0.000009774 21 6 0.000002371 -0.000001048 0.000005579 22 6 -0.000006907 0.000000131 0.000008002 23 1 0.000001666 -0.000001972 0.000000618 24 1 -0.000000262 0.000001478 -0.000000071 25 6 0.000000739 0.000006248 0.000002312 26 1 0.000000018 -0.000001481 0.000000171 27 1 -0.000000052 -0.000002656 0.000000078 28 1 -0.000000243 -0.000001630 0.000000422 29 1 0.000002509 0.000000382 -0.000000341 30 1 -0.000005418 0.000000573 -0.000004719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792730 RMS 0.000480656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421876 RMS 0.000181555 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 5 out of 31 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= -1.05D-07 DEPred=-9.38D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.22D-02 DXMaxT set to 8.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00005 0.00145 0.00439 0.01536 0.01633 Eigenvalues --- 0.01729 0.01846 0.01923 0.02096 0.02146 Eigenvalues --- 0.02152 0.02166 0.02179 0.02189 0.02204 Eigenvalues --- 0.02207 0.02223 0.02259 0.02386 0.02555 Eigenvalues --- 0.02622 0.03555 0.06781 0.07016 0.07165 Eigenvalues --- 0.07170 0.12736 0.14800 0.14933 0.15896 Eigenvalues --- 0.15986 0.15996 0.15998 0.16000 0.16011 Eigenvalues --- 0.16014 0.16026 0.16066 0.16108 0.16292 Eigenvalues --- 0.20671 0.21826 0.22089 0.22280 0.22976 Eigenvalues --- 0.23272 0.24063 0.24888 0.24972 0.25092 Eigenvalues --- 0.26496 0.29374 0.31086 0.31726 0.32154 Eigenvalues --- 0.33798 0.34212 0.34331 0.34423 0.34517 Eigenvalues --- 0.34689 0.35063 0.35371 0.35405 0.35587 Eigenvalues --- 0.35594 0.35675 0.35707 0.36084 0.36538 Eigenvalues --- 0.41932 0.42262 0.43013 0.44792 0.44905 Eigenvalues --- 0.45608 0.45799 0.45972 0.47154 0.47678 Eigenvalues --- 0.47993 0.50711 0.922921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.77D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41340 0.41260 0.40665 0.40585 0.40565 D62 A38 A39 A49 A51 1 0.40485 0.00713 -0.00695 0.00578 -0.00543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.19181004D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78151 -0.84879 0.06728 Iteration 1 RMS(Cart)= 0.00166782 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64314 -0.00001 -0.00011 0.00001 -0.00010 2.64304 R2 2.62454 0.00002 0.00014 -0.00003 0.00010 2.62464 R3 2.04822 -0.00000 -0.00001 0.00001 -0.00001 2.04821 R4 2.79994 0.00002 0.00021 -0.00014 0.00007 2.80000 R5 2.64333 0.00000 0.00007 0.00000 0.00007 2.64341 R6 2.64428 -0.00001 -0.00003 -0.00000 -0.00004 2.64424 R7 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R8 2.62293 0.00001 0.00004 -0.00001 0.00003 2.62297 R9 2.04743 -0.00000 -0.00002 0.00001 -0.00001 2.04742 R10 2.64163 -0.00000 -0.00001 -0.00000 -0.00001 2.64163 R11 2.04567 -0.00000 0.00001 -0.00001 -0.00000 2.04566 R12 2.64420 0.00000 0.00001 -0.00000 0.00001 2.64420 R13 2.82727 -0.00000 -0.00011 0.00008 -0.00003 2.82724 R14 2.61523 0.00000 0.00001 -0.00001 0.00000 2.61524 R15 2.04561 -0.00000 0.00001 -0.00001 -0.00000 2.04561 R16 2.04756 0.00000 -0.00001 0.00001 -0.00000 2.04756 R17 2.29895 0.00001 0.00004 -0.00002 0.00002 2.29897 R18 2.86559 0.00000 0.00002 -0.00002 0.00000 2.86559 R19 2.06568 -0.00000 0.00001 -0.00001 0.00000 2.06568 R20 2.05562 0.00000 -0.00001 0.00001 -0.00000 2.05562 R21 2.06565 0.00000 0.00001 -0.00001 -0.00000 2.06565 R22 2.63797 -0.00001 -0.00011 0.00001 -0.00009 2.63788 R23 2.05001 0.00000 0.00000 -0.00001 -0.00001 2.05001 R24 2.63839 0.00001 0.00009 -0.00001 0.00008 2.63846 R25 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84855 R26 2.62423 -0.00000 -0.00005 -0.00002 -0.00007 2.62416 R27 2.05000 0.00000 0.00001 -0.00000 0.00001 2.05001 R28 2.04804 -0.00000 -0.00001 0.00001 -0.00001 2.04804 R29 2.06264 -0.00000 -0.00003 -0.00000 -0.00003 2.06261 R30 2.06868 0.00000 0.00001 -0.00001 0.00001 2.06869 R31 2.06282 -0.00000 0.00003 0.00000 0.00003 2.06285 A1 2.11119 -0.00001 0.00000 -0.00001 -0.00001 2.11118 A2 2.08600 0.00001 0.00013 -0.00005 0.00008 2.08608 A3 2.08587 -0.00000 -0.00013 0.00006 -0.00007 2.08580 A4 2.11287 0.00002 0.00003 0.00004 0.00007 2.11294 A5 2.05685 0.00001 -0.00000 0.00001 0.00001 2.05686 A6 2.11326 -0.00002 -0.00003 -0.00005 -0.00008 2.11318 A7 2.11047 0.00001 0.00002 0.00002 0.00004 2.11051 A8 2.11139 -0.00001 -0.00002 -0.00003 -0.00005 2.11134 A9 2.06109 0.00001 0.00000 0.00000 0.00001 2.06110 A10 2.11097 -0.00001 0.00000 -0.00001 -0.00001 2.11096 A11 2.08456 0.00001 0.00011 -0.00006 0.00005 2.08461 A12 2.08749 -0.00000 -0.00011 0.00007 -0.00004 2.08745 A13 2.10708 0.00000 0.00000 0.00001 0.00001 2.10709 A14 2.07490 -0.00000 -0.00001 -0.00000 -0.00002 2.07489 A15 2.10115 0.00000 0.00001 -0.00001 0.00000 2.10115 A16 2.06768 0.00000 -0.00001 -0.00000 -0.00001 2.06767 A17 2.14319 -0.00000 -0.00002 0.00002 -0.00000 2.14318 A18 2.07232 -0.00000 0.00003 -0.00002 0.00002 2.07233 A19 2.10788 -0.00000 0.00000 -0.00000 0.00000 2.10788 A20 2.06544 0.00000 0.00003 -0.00002 0.00001 2.06545 A21 2.10985 -0.00000 -0.00003 0.00002 -0.00001 2.10983 A22 2.11162 -0.00000 0.00000 0.00000 0.00000 2.11162 A23 2.08290 0.00000 0.00006 -0.00006 0.00000 2.08290 A24 2.08843 0.00000 -0.00006 0.00005 -0.00000 2.08843 A25 2.10654 0.00000 -0.00004 0.00004 0.00001 2.10655 A26 2.07636 0.00000 0.00004 -0.00001 0.00003 2.07639 A27 2.10029 -0.00000 -0.00001 -0.00003 -0.00004 2.10025 A28 1.93661 -0.00000 0.00000 -0.00001 -0.00001 1.93660 A29 1.89700 -0.00000 -0.00003 0.00002 -0.00001 1.89699 A30 1.93653 0.00000 0.00004 -0.00002 0.00003 1.93655 A31 1.90932 -0.00000 -0.00001 0.00000 -0.00001 1.90931 A32 1.87478 -0.00000 -0.00001 0.00001 -0.00000 1.87478 A33 1.90937 -0.00000 0.00001 -0.00000 0.00000 1.90938 A34 2.11610 -0.00000 0.00001 -0.00001 0.00001 2.11611 A35 2.08192 -0.00000 -0.00004 0.00001 -0.00003 2.08189 A36 2.08515 0.00000 0.00003 -0.00000 0.00002 2.08517 A37 2.05491 0.00000 -0.00002 0.00002 -0.00000 2.05491 A38 2.11438 0.00000 0.00013 -0.00001 0.00012 2.11450 A39 2.11371 -0.00000 -0.00011 -0.00001 -0.00012 2.11358 A40 2.11647 -0.00000 0.00001 -0.00002 -0.00000 2.11647 A41 2.08516 -0.00000 0.00001 -0.00000 0.00000 2.08516 A42 2.08153 0.00000 -0.00002 0.00002 -0.00000 2.08153 A43 2.11078 -0.00000 -0.00000 -0.00000 -0.00000 2.11078 A44 2.08627 0.00000 0.00004 -0.00005 -0.00002 2.08625 A45 2.08578 0.00000 -0.00003 0.00005 0.00002 2.08580 A46 1.94474 0.00000 0.00002 -0.00002 0.00000 1.94474 A47 1.93734 -0.00000 -0.00002 0.00001 -0.00001 1.93733 A48 1.94430 0.00000 0.00001 -0.00001 0.00001 1.94431 A49 1.87400 -0.00000 0.00006 0.00001 0.00007 1.87407 A50 1.88694 0.00000 0.00001 -0.00000 0.00001 1.88695 A51 1.87332 0.00000 -0.00008 -0.00000 -0.00008 1.87325 D1 3.12647 0.00029 -0.00005 0.00002 -0.00003 3.12644 D2 0.00643 -0.00025 -0.00007 0.00007 -0.00000 0.00642 D3 0.00222 0.00032 -0.00001 -0.00001 -0.00002 0.00220 D4 -3.11782 -0.00021 -0.00004 0.00004 0.00000 -3.11782 D5 -0.00141 0.00011 0.00002 0.00001 0.00003 -0.00138 D6 -3.13632 0.00007 0.00013 -0.00010 0.00002 -3.13629 D7 3.12284 0.00007 -0.00001 0.00004 0.00002 3.12286 D8 -0.01207 0.00004 0.00009 -0.00007 0.00002 -0.01205 D9 0.83776 -0.00142 -0.00000 0.00000 -0.00000 0.83776 D10 -2.32788 -0.00087 -0.00000 -0.00008 -0.00008 -2.32796 D11 -2.32609 -0.00087 0.00003 -0.00005 -0.00002 -2.32611 D12 0.79146 -0.00032 0.00003 -0.00013 -0.00010 0.79136 D13 -0.01173 0.00025 0.00007 -0.00010 -0.00003 -0.01176 D14 -3.12465 0.00021 0.00001 -0.00001 -0.00000 -3.12466 D15 -3.13176 -0.00029 0.00004 -0.00006 -0.00001 -3.13177 D16 0.03850 -0.00032 -0.00002 0.00003 0.00002 0.03851 D17 3.12800 0.00029 -0.00011 0.00002 -0.00009 3.12791 D18 0.00580 0.00032 -0.00017 0.00008 -0.00010 0.00570 D19 0.00978 -0.00025 -0.00011 0.00010 -0.00001 0.00977 D20 -3.11243 -0.00021 -0.00017 0.00015 -0.00002 -3.11245 D21 -3.12844 -0.00029 0.00011 -0.00007 0.00005 -3.12839 D22 0.03672 -0.00032 0.00013 -0.00005 0.00009 0.03680 D23 -0.01022 0.00025 0.00011 -0.00014 -0.00003 -0.01026 D24 -3.12826 0.00021 0.00013 -0.00012 0.00001 -3.12825 D25 -0.00427 0.00011 0.00011 -0.00011 0.00000 -0.00427 D26 -3.13475 0.00007 0.00002 0.00001 0.00003 -3.13471 D27 3.11791 0.00007 0.00017 -0.00016 0.00001 3.11792 D28 -0.01257 0.00004 0.00009 -0.00005 0.00004 -0.01253 D29 -0.00108 0.00004 -0.00010 0.00015 0.00005 -0.00102 D30 -3.14145 -0.00000 -0.00001 0.00008 0.00007 -3.14138 D31 3.12924 0.00008 -0.00001 0.00003 0.00002 3.12926 D32 -0.01113 0.00003 0.00007 -0.00004 0.00004 -0.01110 D33 0.00064 -0.00004 0.00010 -0.00019 -0.00010 0.00054 D34 3.13564 -0.00008 -0.00012 0.00009 -0.00004 3.13560 D35 3.14106 0.00000 0.00002 -0.00013 -0.00011 3.14095 D36 -0.00713 -0.00003 -0.00021 0.00015 -0.00005 -0.00718 D37 -3.14050 0.00002 0.00005 -0.00002 0.00003 -3.14046 D38 0.00089 0.00002 0.00006 -0.00001 0.00006 0.00095 D39 0.00232 -0.00002 0.00014 -0.00009 0.00005 0.00237 D40 -3.13948 -0.00002 0.00015 -0.00008 0.00007 -3.13940 D41 0.00515 -0.00011 -0.00011 0.00019 0.00009 0.00523 D42 3.12311 -0.00007 -0.00013 0.00017 0.00005 3.12315 D43 -3.12969 -0.00007 0.00012 -0.00009 0.00003 -3.12966 D44 -0.01173 -0.00004 0.00010 -0.00011 -0.00001 -0.01174 D45 1.04079 0.00000 0.00021 -0.00006 0.00015 1.04094 D46 3.14097 0.00000 0.00019 -0.00005 0.00013 3.14110 D47 -1.04202 0.00000 0.00020 -0.00006 0.00015 -1.04187 D48 -2.10101 0.00000 0.00022 -0.00005 0.00018 -2.10083 D49 -0.00083 0.00000 0.00020 -0.00004 0.00016 -0.00067 D50 2.09937 0.00000 0.00021 -0.00004 0.00017 2.09954 D51 0.00142 0.00004 0.00003 -0.00005 -0.00002 0.00141 D52 -3.11932 -0.00000 0.00004 -0.00005 -0.00001 -3.11933 D53 3.13631 0.00008 -0.00007 0.00006 -0.00001 3.13630 D54 0.01557 0.00003 -0.00007 0.00006 -0.00001 0.01556 D55 -0.00675 -0.00004 -0.00004 0.00001 -0.00002 -0.00678 D56 3.12817 -0.00008 -0.00008 0.00004 -0.00004 3.12813 D57 3.11400 -0.00000 -0.00004 0.00002 -0.00002 3.11398 D58 -0.03426 -0.00004 -0.00008 0.00004 -0.00004 -0.03430 D59 -0.50902 0.00002 0.00616 0.00003 0.00618 -0.50284 D60 1.57870 0.00002 0.00623 0.00004 0.00627 1.58497 D61 -2.61791 0.00002 0.00612 0.00004 0.00617 -2.61174 D62 2.65413 -0.00002 0.00616 0.00002 0.00618 2.66031 D63 -1.54134 -0.00002 0.00623 0.00004 0.00627 -1.53507 D64 0.54523 -0.00002 0.00613 0.00004 0.00617 0.55140 D65 0.01219 -0.00011 -0.00002 0.00006 0.00005 0.01223 D66 3.12512 -0.00007 0.00004 -0.00003 0.00002 3.12514 D67 -3.12276 -0.00007 0.00003 0.00004 0.00007 -3.12269 D68 -0.00982 -0.00004 0.00009 -0.00005 0.00004 -0.00978 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.010893 0.001800 NO RMS Displacement 0.001668 0.001200 NO Predicted change in Energy=-1.474270D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070904 -0.543769 0.087789 2 6 0 0.009413 -0.021509 1.382771 3 6 0 1.276983 -0.068020 2.148626 4 6 0 2.483444 0.338043 1.567651 5 6 0 3.668527 0.309924 2.289712 6 6 0 3.684675 -0.120939 3.619444 7 6 0 2.478883 -0.521710 4.205408 8 6 0 1.297571 -0.492874 3.485052 9 1 0 0.377075 -0.823495 3.951308 10 1 0 2.494676 -0.860330 5.233449 11 6 0 4.934503 -0.169683 4.440358 12 8 0 4.904795 -0.552634 5.594694 13 6 0 6.243713 0.266169 3.811486 14 1 0 6.190075 1.305586 3.477380 15 1 0 7.035986 0.164504 4.549898 16 1 0 6.480850 -0.346506 2.937842 17 1 0 4.581494 0.637676 1.809174 18 1 0 2.488128 0.696145 0.545106 19 6 0 -1.264729 -0.515156 -0.621443 20 6 0 -2.422996 0.032729 -0.067558 21 6 0 -2.341458 0.553815 1.225204 22 6 0 -1.152119 0.522185 1.941313 23 1 0 -1.117046 0.948687 2.937021 24 1 0 -3.221527 0.997818 1.678167 25 6 0 -3.724423 0.037088 -0.828144 26 1 0 -3.556118 0.067042 -1.906160 27 1 0 -4.307469 -0.864150 -0.613199 28 1 0 -4.341378 0.895839 -0.556969 29 1 0 -1.297478 -0.932417 -1.622268 30 1 0 0.807160 -0.991743 -0.362864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398637 0.000000 3 C 2.508024 1.481699 0.000000 4 C 3.080955 2.506849 1.399274 0.000000 5 C 4.422736 3.784376 2.425330 1.388014 0.000000 6 C 5.172596 4.303504 2.821895 2.421461 1.397888 7 C 4.843211 3.783618 2.425026 2.774340 2.403489 8 C 3.662883 2.510203 1.402484 2.402737 2.773942 9 H 3.899450 2.715831 2.151800 3.386412 3.857356 10 H 5.758492 4.659171 3.409790 3.856722 3.378315 11 C 6.643711 5.798906 4.317386 3.810239 2.541259 12 O 7.421838 6.479750 5.027053 4.782607 3.632531 13 C 7.375385 6.696859 5.248352 4.379450 2.991538 14 H 7.355903 6.659516 5.271703 4.280457 2.959748 15 H 8.421399 7.709606 6.243900 5.445140 4.058247 16 H 7.147531 6.663586 5.270735 4.280804 2.959753 17 H 5.099391 4.638995 3.396031 2.133056 1.082519 18 H 2.880134 2.713068 2.149906 1.083446 2.141531 19 C 1.388901 2.425695 3.785962 4.423673 5.787278 20 C 2.426689 2.832491 4.314100 5.180760 6.537599 21 C 2.766554 2.425370 3.785829 4.841850 6.108402 22 C 2.396004 1.398830 2.508357 3.659351 4.837877 23 H 3.382301 2.150786 2.717836 3.900204 4.871214 24 H 3.851262 3.400773 4.646927 5.744059 6.951260 25 C 3.811106 4.339713 5.821191 6.660933 8.028149 26 H 4.061482 4.851589 6.310182 6.972597 8.358218 27 H 4.306102 4.830053 6.280733 7.233110 8.568655 28 H 4.552486 4.851133 6.309932 7.169612 8.520883 29 H 2.140052 3.401173 4.647007 5.107350 6.442686 30 H 1.083866 2.150581 2.716906 2.881865 4.113139 6 7 8 9 10 6 C 0.000000 7 C 1.399253 0.000000 8 C 2.419642 1.383923 0.000000 9 H 3.397638 2.138513 1.083521 0.000000 10 H 2.137244 1.082489 2.150577 2.475779 0.000000 11 C 1.496110 2.491825 3.774167 4.629988 2.656829 12 O 2.361497 2.795733 4.179262 4.824349 2.456389 13 C 2.595266 3.866507 5.014682 5.968615 4.164884 14 H 2.886552 4.200236 5.212592 6.208749 4.629357 15 H 3.489771 4.621337 5.873283 6.758369 4.705425 16 H 2.886876 4.201567 5.214139 6.205699 4.628543 17 H 2.157975 3.392210 3.856276 4.939727 4.280712 18 H 3.398662 3.857598 3.387399 4.285798 4.939961 19 C 6.529711 6.108450 4.840369 4.868331 6.966494 20 C 7.135912 6.526412 5.171065 4.972404 7.285721 21 C 6.519353 5.768367 4.409649 4.088893 6.438481 22 C 5.159875 4.404545 3.068298 2.861707 5.103785 23 H 4.966520 4.086756 2.865102 2.530178 4.646575 24 H 7.260565 6.417989 5.090112 4.629717 6.983389 25 C 8.642960 8.008115 6.641155 6.356575 8.730720 26 H 9.110254 8.609247 7.275779 7.111469 9.404581 27 H 9.074249 8.330115 6.953415 6.540744 8.969531 28 H 9.104603 8.438343 7.075606 6.748664 9.129332 29 H 7.277080 6.956392 5.745623 5.820716 7.834953 30 H 4.989706 4.887197 3.910988 4.338820 5.846683 11 12 13 14 15 11 C 0.000000 12 O 1.216563 0.000000 13 C 1.516404 2.375494 0.000000 14 H 2.163379 3.096441 1.093111 0.000000 15 H 2.130707 2.479488 1.087789 1.779868 0.000000 16 H 2.163333 3.096014 1.093095 1.762117 1.779896 17 H 2.774810 3.981397 2.628734 2.411751 3.709446 18 H 4.680533 5.735684 4.995852 4.761728 6.083092 19 C 8.010721 8.758127 8.754315 8.699974 9.803396 20 C 8.631052 9.279023 9.498069 9.400624 10.526661 21 C 7.987507 8.533749 8.970884 8.855762 9.956988 22 C 6.615955 7.154624 7.632917 7.541951 8.601029 23 H 6.334983 6.751278 7.443876 7.335760 8.347948 24 H 8.689855 9.153152 9.730217 9.586978 10.684466 25 C 10.137893 10.773302 10.997381 10.883193 12.030211 26 H 10.603064 11.324039 11.347591 11.202891 12.404952 27 H 10.556267 11.113091 11.497083 11.473405 12.505586 28 H 10.590117 11.199676 11.468393 11.285183 12.492371 29 H 8.727817 9.523496 9.371865 9.331587 10.428111 30 H 6.386054 7.244027 6.968762 7.000069 8.016882 16 17 18 19 20 16 H 0.000000 17 H 2.418689 0.000000 18 H 4.770129 2.446113 0.000000 19 C 8.525898 6.435468 4.112422 0.000000 20 C 9.405037 7.276741 4.993457 1.395904 0.000000 21 C 9.031989 6.948045 4.879313 2.390011 1.396214 22 C 7.746606 5.736298 3.902698 2.767034 2.426986 23 H 7.707499 5.817398 4.333856 3.850625 3.401762 24 H 9.875733 7.812426 5.828807 3.377330 2.148629 25 C 10.884732 8.735240 6.396559 2.529387 1.507390 26 H 11.152403 8.963820 6.552662 2.690709 2.160000 27 H 11.369507 9.334723 7.067979 3.062701 2.157164 28 H 11.440181 9.234875 6.920737 3.385385 2.159785 29 H 9.035501 6.985865 4.656237 1.084817 2.148352 30 H 6.595585 4.649554 2.549319 2.141664 3.401567 21 22 23 24 25 21 C 0.000000 22 C 1.388647 0.000000 23 H 2.141361 1.083775 0.000000 24 H 1.084821 2.139608 2.452747 0.000000 25 C 2.528999 3.810769 4.669678 2.730842 0.000000 26 H 3.393786 4.559541 5.493885 3.718292 1.091487 27 H 3.042293 4.289952 5.105805 3.145879 1.094702 28 H 2.700518 4.068464 4.754690 2.502059 1.091614 29 H 3.377406 3.851766 4.935405 4.280262 2.731416 30 H 3.850261 3.382304 4.284516 4.935026 4.670142 26 27 28 29 30 26 H 0.000000 27 H 1.761646 0.000000 28 H 1.767443 1.761214 0.000000 29 H 2.486155 3.175362 3.707115 0.000000 30 H 4.747735 5.122342 5.487084 2.453390 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2332752 0.2013761 0.1897390 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4218120611 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.19D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.53D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000048 0.000275 -0.000087 Rot= 1.000000 -0.000072 0.000003 -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) = -655.458805224 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0043 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 0.000399382 0.001368133 -0.000573978 2 6 -0.000469517 -0.002729469 0.000614206 3 6 -0.000170341 0.002792948 0.000448880 4 6 0.000242963 -0.001431352 -0.000492697 5 6 0.000002338 0.000001487 0.000004399 6 6 -0.000002078 -0.000001122 -0.000007210 7 6 -0.000002580 0.000001728 0.000001163 8 6 0.000001398 -0.000001820 0.000002047 9 1 -0.000001366 -0.000001438 -0.000000724 10 1 0.000000510 -0.000001335 -0.000000175 11 6 0.000004393 -0.000001140 0.000006895 12 8 -0.000002130 0.000000346 -0.000004029 13 6 -0.000000936 0.000000504 -0.000001448 14 1 -0.000000267 0.000000767 0.000000348 15 1 -0.000000222 0.000000346 -0.000000016 16 1 0.000000265 0.000000986 -0.000000426 17 1 0.000000170 0.000000756 -0.000000241 18 1 -0.000000079 0.000000970 0.000000236 19 6 -0.000002293 0.000001212 -0.000001078 20 6 0.000001919 -0.000002378 -0.000001455 21 6 0.000000786 -0.000000229 0.000003311 22 6 -0.000002968 0.000000687 0.000000710 23 1 0.000001207 -0.000001170 0.000001732 24 1 -0.000000340 -0.000001058 -0.000000039 25 6 -0.000000878 0.000000896 0.000000370 26 1 -0.000000234 0.000000048 -0.000000231 27 1 0.000000397 -0.000000405 -0.000000326 28 1 -0.000000245 -0.000000539 0.000000393 29 1 0.000000475 0.000001221 -0.000000221 30 1 0.000000272 0.000000421 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792948 RMS 0.000480628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422755 RMS 0.000181629 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 5 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.72D-08 DEPred=-1.47D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.52D-02 DXMaxT set to 8.32D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00004 0.00144 0.00441 0.01503 0.01622 Eigenvalues --- 0.01725 0.01858 0.01925 0.02094 0.02143 Eigenvalues --- 0.02149 0.02166 0.02183 0.02189 0.02206 Eigenvalues --- 0.02214 0.02241 0.02269 0.02387 0.02561 Eigenvalues --- 0.02621 0.03556 0.06781 0.07011 0.07164 Eigenvalues --- 0.07169 0.13203 0.14802 0.14922 0.15705 Eigenvalues --- 0.15953 0.15998 0.15998 0.16003 0.16011 Eigenvalues --- 0.16016 0.16030 0.16032 0.16112 0.16300 Eigenvalues --- 0.20587 0.21907 0.22076 0.22422 0.22975 Eigenvalues --- 0.23360 0.24072 0.24732 0.24954 0.25194 Eigenvalues --- 0.26374 0.27164 0.31086 0.31697 0.32152 Eigenvalues --- 0.34210 0.34318 0.34422 0.34480 0.34685 Eigenvalues --- 0.34770 0.35066 0.35373 0.35424 0.35587 Eigenvalues --- 0.35594 0.35681 0.35712 0.36041 0.36720 Eigenvalues --- 0.41950 0.42262 0.42884 0.44610 0.44893 Eigenvalues --- 0.45649 0.45745 0.45892 0.47279 0.47798 Eigenvalues --- 0.48004 0.51053 0.927171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.96D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41341 0.41239 0.40667 0.40594 0.40566 D62 A38 A39 A49 A51 1 0.40493 0.00724 -0.00720 0.00562 -0.00539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.54641300D-09. 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: 1.26272 -0.26272 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043080 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64304 -0.00000 -0.00003 0.00000 -0.00002 2.64302 R2 2.62464 0.00000 0.00003 -0.00001 0.00002 2.62466 R3 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R4 2.80000 -0.00000 0.00002 -0.00002 -0.00000 2.80000 R5 2.64341 -0.00000 0.00002 0.00000 0.00002 2.64343 R6 2.64424 -0.00000 -0.00001 0.00001 -0.00000 2.64424 R7 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R8 2.62297 0.00000 0.00001 -0.00000 0.00001 2.62297 R9 2.04742 0.00000 -0.00000 0.00000 -0.00000 2.04742 R10 2.64163 -0.00000 -0.00000 -0.00001 -0.00001 2.64162 R11 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04567 R12 2.64420 0.00000 0.00000 0.00000 0.00000 2.64421 R13 2.82724 0.00000 -0.00001 0.00001 0.00000 2.82724 R14 2.61524 -0.00000 0.00000 -0.00000 -0.00000 2.61523 R15 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R16 2.04756 0.00000 -0.00000 0.00000 0.00000 2.04756 R17 2.29897 -0.00000 0.00000 -0.00001 -0.00000 2.29897 R18 2.86559 0.00000 0.00000 -0.00000 -0.00000 2.86559 R19 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R20 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R21 2.06565 0.00000 -0.00000 0.00000 0.00000 2.06565 R22 2.63788 0.00000 -0.00002 0.00000 -0.00002 2.63786 R23 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R24 2.63846 0.00000 0.00002 0.00000 0.00002 2.63848 R25 2.84855 0.00000 -0.00000 0.00000 0.00000 2.84856 R26 2.62416 -0.00000 -0.00002 -0.00000 -0.00002 2.62414 R27 2.05001 -0.00000 0.00000 -0.00000 0.00000 2.05002 R28 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R29 2.06261 0.00000 -0.00001 0.00000 -0.00001 2.06260 R30 2.06869 -0.00000 0.00000 -0.00000 -0.00000 2.06869 R31 2.06285 -0.00000 0.00001 0.00000 0.00001 2.06286 A1 2.11118 -0.00001 -0.00000 -0.00000 -0.00000 2.11118 A2 2.08608 0.00000 0.00002 -0.00001 0.00001 2.08609 A3 2.08580 0.00000 -0.00002 0.00001 -0.00001 2.08579 A4 2.11294 0.00000 0.00002 0.00000 0.00002 2.11296 A5 2.05686 0.00001 0.00000 0.00000 0.00000 2.05687 A6 2.11318 -0.00001 -0.00002 -0.00001 -0.00003 2.11315 A7 2.11051 0.00000 0.00001 -0.00000 0.00001 2.11052 A8 2.11134 -0.00000 -0.00001 -0.00000 -0.00002 2.11132 A9 2.06110 0.00001 0.00000 0.00000 0.00001 2.06111 A10 2.11096 -0.00001 -0.00000 -0.00000 -0.00000 2.11096 A11 2.08461 0.00000 0.00001 -0.00001 0.00001 2.08461 A12 2.08745 0.00000 -0.00001 0.00001 -0.00000 2.08745 A13 2.10709 -0.00000 0.00000 -0.00001 -0.00000 2.10709 A14 2.07489 -0.00000 -0.00000 0.00000 0.00000 2.07489 A15 2.10115 0.00000 0.00000 0.00000 0.00000 2.10116 A16 2.06767 0.00000 -0.00000 0.00001 0.00001 2.06768 A17 2.14318 -0.00000 -0.00000 -0.00000 -0.00000 2.14318 A18 2.07233 -0.00000 0.00000 -0.00001 -0.00001 2.07233 A19 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10788 A20 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 A21 2.10983 0.00000 -0.00000 0.00001 0.00000 2.10983 A22 2.11162 -0.00001 0.00000 -0.00000 -0.00000 2.11162 A23 2.08290 0.00000 0.00000 -0.00001 -0.00000 2.08289 A24 2.08843 0.00000 -0.00000 0.00001 0.00001 2.08843 A25 2.10655 -0.00000 0.00000 -0.00001 -0.00001 2.10654 A26 2.07639 -0.00000 0.00001 -0.00001 -0.00001 2.07638 A27 2.10025 0.00000 -0.00001 0.00002 0.00001 2.10026 A28 1.93660 0.00000 -0.00000 0.00000 -0.00000 1.93660 A29 1.89699 -0.00000 -0.00000 -0.00000 -0.00000 1.89699 A30 1.93655 0.00000 0.00001 -0.00000 0.00001 1.93656 A31 1.90931 0.00000 -0.00000 -0.00000 -0.00000 1.90931 A32 1.87478 -0.00000 -0.00000 -0.00000 -0.00000 1.87478 A33 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A34 2.11611 -0.00000 0.00000 -0.00000 0.00000 2.11611 A35 2.08189 -0.00000 -0.00001 0.00000 -0.00000 2.08189 A36 2.08517 0.00000 0.00001 -0.00000 0.00000 2.08517 A37 2.05491 0.00000 -0.00000 0.00000 0.00000 2.05491 A38 2.11450 0.00000 0.00003 -0.00000 0.00003 2.11453 A39 2.11358 -0.00000 -0.00003 -0.00000 -0.00003 2.11355 A40 2.11647 -0.00000 -0.00000 -0.00000 -0.00000 2.11647 A41 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A42 2.08153 0.00000 -0.00000 0.00000 0.00000 2.08154 A43 2.11078 -0.00000 -0.00000 -0.00000 -0.00000 2.11078 A44 2.08625 0.00000 -0.00000 -0.00001 -0.00001 2.08624 A45 2.08580 0.00000 0.00000 0.00001 0.00001 2.08581 A46 1.94474 0.00000 0.00000 0.00000 0.00000 1.94475 A47 1.93733 -0.00000 -0.00000 0.00000 -0.00000 1.93733 A48 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A49 1.87407 -0.00000 0.00002 0.00000 0.00002 1.87409 A50 1.88695 -0.00000 0.00000 -0.00000 -0.00000 1.88695 A51 1.87325 0.00000 -0.00002 -0.00000 -0.00002 1.87322 D1 3.12644 0.00029 -0.00001 -0.00002 -0.00002 3.12642 D2 0.00642 -0.00025 -0.00000 0.00001 0.00001 0.00643 D3 0.00220 0.00032 -0.00001 -0.00001 -0.00002 0.00218 D4 -3.11782 -0.00021 0.00000 0.00001 0.00001 -3.11781 D5 -0.00138 0.00011 0.00001 -0.00002 -0.00002 -0.00140 D6 -3.13629 0.00007 0.00001 -0.00001 -0.00000 -3.13630 D7 3.12286 0.00007 0.00001 -0.00003 -0.00002 3.12284 D8 -0.01205 0.00004 0.00000 -0.00001 -0.00001 -0.01205 D9 0.83776 -0.00142 -0.00000 0.00000 -0.00000 0.83776 D10 -2.32796 -0.00087 -0.00002 0.00000 -0.00002 -2.32798 D11 -2.32611 -0.00087 -0.00001 -0.00003 -0.00003 -2.32614 D12 0.79136 -0.00032 -0.00003 -0.00002 -0.00005 0.79131 D13 -0.01176 0.00025 -0.00001 0.00001 0.00000 -0.01175 D14 -3.12466 0.00021 -0.00000 -0.00001 -0.00001 -3.12467 D15 -3.13177 -0.00029 -0.00000 0.00004 0.00003 -3.13174 D16 0.03851 -0.00032 0.00000 0.00001 0.00002 0.03853 D17 3.12791 0.00029 -0.00002 0.00001 -0.00001 3.12790 D18 0.00570 0.00032 -0.00003 0.00001 -0.00002 0.00568 D19 0.00977 -0.00025 -0.00000 0.00001 0.00000 0.00977 D20 -3.11245 -0.00021 -0.00000 0.00000 0.00000 -3.11245 D21 -3.12839 -0.00029 0.00001 0.00002 0.00003 -3.12836 D22 0.03680 -0.00032 0.00002 0.00000 0.00002 0.03683 D23 -0.01026 0.00025 -0.00001 0.00002 0.00001 -0.01024 D24 -3.12825 0.00021 0.00000 0.00001 0.00001 -3.12824 D25 -0.00427 0.00011 0.00000 0.00000 0.00000 -0.00427 D26 -3.13471 0.00007 0.00001 -0.00002 -0.00001 -3.13472 D27 3.11792 0.00007 0.00000 0.00000 0.00001 3.11792 D28 -0.01253 0.00004 0.00001 -0.00002 -0.00001 -0.01254 D29 -0.00102 0.00004 0.00001 -0.00004 -0.00002 -0.00105 D30 -3.14138 -0.00001 0.00002 -0.00001 0.00001 -3.14137 D31 3.12926 0.00008 0.00001 -0.00001 -0.00001 3.12925 D32 -0.01110 0.00003 0.00001 0.00001 0.00002 -0.01108 D33 0.00054 -0.00004 -0.00003 0.00006 0.00004 0.00058 D34 3.13560 -0.00008 -0.00001 0.00001 0.00000 3.13560 D35 3.14095 0.00000 -0.00003 0.00004 0.00001 3.14096 D36 -0.00718 -0.00003 -0.00001 -0.00001 -0.00003 -0.00721 D37 -3.14046 0.00002 0.00001 -0.00005 -0.00004 -3.14051 D38 0.00095 0.00002 0.00002 -0.00006 -0.00005 0.00090 D39 0.00237 -0.00002 0.00001 -0.00003 -0.00002 0.00235 D40 -3.13940 -0.00002 0.00002 -0.00004 -0.00002 -3.13942 D41 0.00523 -0.00011 0.00002 -0.00006 -0.00003 0.00520 D42 3.12315 -0.00007 0.00001 -0.00004 -0.00003 3.12312 D43 -3.12966 -0.00007 0.00001 -0.00000 0.00000 -3.12965 D44 -0.01174 -0.00004 -0.00000 0.00001 0.00001 -0.01173 D45 1.04094 0.00000 0.00004 -0.00000 0.00004 1.04098 D46 3.14110 0.00000 0.00003 -0.00000 0.00003 3.14113 D47 -1.04187 0.00000 0.00004 -0.00000 0.00004 -1.04183 D48 -2.10083 0.00000 0.00005 -0.00001 0.00004 -2.10080 D49 -0.00067 -0.00000 0.00004 -0.00001 0.00003 -0.00064 D50 2.09954 -0.00000 0.00005 -0.00001 0.00004 2.09958 D51 0.00141 0.00004 -0.00000 0.00002 0.00001 0.00142 D52 -3.11933 -0.00000 -0.00000 0.00001 0.00000 -3.11933 D53 3.13630 0.00008 -0.00000 0.00000 -0.00000 3.13630 D54 0.01556 0.00003 -0.00000 -0.00001 -0.00001 0.01555 D55 -0.00678 -0.00004 -0.00001 0.00000 -0.00000 -0.00678 D56 3.12813 -0.00008 -0.00001 0.00001 -0.00001 3.12813 D57 3.11398 0.00000 -0.00001 0.00002 0.00001 3.11399 D58 -0.03430 -0.00003 -0.00001 0.00002 0.00001 -0.03430 D59 -0.50284 0.00002 0.00162 0.00001 0.00163 -0.50121 D60 1.58497 0.00002 0.00165 0.00001 0.00166 1.58663 D61 -2.61174 0.00002 0.00162 0.00001 0.00163 -2.61011 D62 2.66031 -0.00002 0.00162 -0.00000 0.00162 2.66193 D63 -1.53507 -0.00002 0.00165 -0.00000 0.00165 -1.53342 D64 0.55140 -0.00002 0.00162 -0.00000 0.00162 0.55302 D65 0.01223 -0.00011 0.00001 -0.00002 -0.00001 0.01222 D66 3.12514 -0.00007 0.00000 0.00001 0.00001 3.12515 D67 -3.12269 -0.00007 0.00002 -0.00002 -0.00000 -3.12269 D68 -0.00978 -0.00004 0.00001 0.00000 0.00001 -0.00977 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002909 0.001800 NO RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-2.250178D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070860 -0.543663 0.087687 2 6 0 0.009456 -0.021509 1.382699 3 6 0 1.277020 -0.068029 2.148561 4 6 0 2.483476 0.338119 1.567641 5 6 0 3.668544 0.309999 2.289731 6 6 0 3.684670 -0.120952 3.619431 7 6 0 2.478875 -0.521786 4.205352 8 6 0 1.297585 -0.492967 3.484964 9 1 0 0.377086 -0.823659 3.951166 10 1 0 2.494659 -0.860473 5.233372 11 6 0 4.934477 -0.169694 4.440380 12 8 0 4.904737 -0.552682 5.594701 13 6 0 6.243692 0.266202 3.811547 14 1 0 6.190050 1.305640 3.477504 15 1 0 7.035955 0.164501 4.549964 16 1 0 6.480846 -0.346416 2.937869 17 1 0 4.581513 0.637808 1.809235 18 1 0 2.488175 0.696284 0.545119 19 6 0 -1.264713 -0.515048 -0.621521 20 6 0 -2.422991 0.032711 -0.067560 21 6 0 -2.341453 0.553695 1.225255 22 6 0 -1.152100 0.522077 1.941322 23 1 0 -1.117013 0.948483 2.937072 24 1 0 -3.221539 0.997607 1.678276 25 6 0 -3.724458 0.037087 -0.828079 26 1 0 -3.556193 0.065503 -1.906140 27 1 0 -4.308202 -0.863405 -0.611906 28 1 0 -4.340734 0.896673 -0.557991 29 1 0 -1.297463 -0.932225 -1.622379 30 1 0 0.807211 -0.991561 -0.363027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398625 0.000000 3 C 2.508029 1.481697 0.000000 4 C 3.080980 2.506853 1.399272 0.000000 5 C 4.422768 3.784380 2.425329 1.388017 0.000000 6 C 5.172612 4.303494 2.821886 2.421457 1.397884 7 C 4.843222 3.783607 2.425024 2.774343 2.403493 8 C 3.662882 2.510192 1.402486 2.402742 2.773946 9 H 3.899427 2.715809 2.151800 3.386414 3.857361 10 H 5.758501 4.659160 3.409790 3.856725 3.378317 11 C 6.643733 5.798896 4.317379 3.810237 2.541255 12 O 7.421850 6.479729 5.027037 4.782598 3.632522 13 C 7.375404 6.696849 5.248339 4.379442 2.991526 14 H 7.355935 6.659525 5.271710 4.280463 2.959747 15 H 8.421415 7.709595 6.243888 5.445131 4.058236 16 H 7.147538 6.663558 5.270703 4.280780 2.959731 17 H 5.099430 4.639003 3.396031 2.133059 1.082520 18 H 2.880169 2.713083 2.149907 1.083446 2.141532 19 C 1.388913 2.425693 3.785972 4.423714 5.787323 20 C 2.426690 2.832488 4.314095 5.180789 6.537622 21 C 2.766558 2.425370 3.785813 4.841863 6.108400 22 C 2.396006 1.398841 2.508345 3.659357 4.837868 23 H 3.382297 2.150789 2.717801 3.900181 4.871167 24 H 3.851268 3.400778 4.646911 5.744072 6.951253 25 C 3.811125 4.339711 5.821187 6.660972 8.028182 26 H 4.061277 4.851586 6.310180 6.972738 8.358345 27 H 4.306592 4.830053 6.280725 7.233324 8.568830 28 H 4.552284 4.851133 6.309931 7.169389 8.520695 29 H 2.140060 3.401166 4.647018 5.107396 6.442743 30 H 1.083866 2.150576 2.716930 2.881908 4.113200 6 7 8 9 10 6 C 0.000000 7 C 1.399254 0.000000 8 C 2.419639 1.383921 0.000000 9 H 3.397640 2.138517 1.083522 0.000000 10 H 2.137247 1.082489 2.150576 2.475786 0.000000 11 C 1.496111 2.491823 3.774163 4.629990 2.656826 12 O 2.361493 2.795720 4.179247 4.824340 2.456374 13 C 2.595263 3.866504 5.014675 5.968614 4.164881 14 H 2.886561 4.200246 5.212605 6.208769 4.629366 15 H 3.489768 4.621333 5.873276 6.758368 4.705421 16 H 2.886860 4.201552 5.214114 6.205676 4.628529 17 H 2.157974 3.392215 3.856281 4.939733 4.280715 18 H 3.398657 3.857601 3.387404 4.285800 4.939964 19 C 6.529731 6.108453 4.840359 4.868287 6.966488 20 C 7.135898 6.526372 5.171020 4.972320 7.285666 21 C 6.519309 5.768293 4.409578 4.088784 6.438388 22 C 5.159833 4.404482 3.068241 2.861623 5.103713 23 H 4.966434 4.086641 2.865004 2.530061 4.646449 24 H 7.260508 6.417896 5.090031 4.629594 6.983272 25 C 8.642946 8.008066 6.641101 6.356473 8.730648 26 H 9.110258 8.609140 7.275647 7.111211 9.404407 27 H 9.074220 8.329892 6.953159 6.540270 8.969180 28 H 9.104588 8.438515 7.075820 6.749064 9.129624 29 H 7.277114 6.956410 5.745621 5.820679 7.834963 30 H 4.989760 4.887253 3.911023 4.338832 5.846738 11 12 13 14 15 11 C 0.000000 12 O 1.216562 0.000000 13 C 1.516404 2.375502 0.000000 14 H 2.163378 3.096436 1.093112 0.000000 15 H 2.130705 2.479499 1.087788 1.779867 0.000000 16 H 2.163337 3.096034 1.093095 1.762117 1.779897 17 H 2.774809 3.981393 2.628722 2.411744 3.709434 18 H 4.680531 5.735675 4.995842 4.761730 6.083082 19 C 8.010746 8.758136 8.754347 8.700023 9.803424 20 C 8.631038 9.278981 9.498072 9.400654 10.526659 21 C 7.987457 8.533663 8.970856 8.855765 9.956954 22 C 6.615909 7.154548 7.632886 7.541949 8.600995 23 H 6.334886 6.751146 7.443802 7.335721 8.347870 24 H 8.689787 9.153040 9.730179 9.586976 10.684420 25 C 10.137878 10.773252 10.997393 10.883233 12.030215 26 H 10.603070 11.323962 11.347686 11.203161 12.405026 27 H 10.556227 11.112910 11.497192 11.473505 12.505654 28 H 10.590108 11.199776 11.468236 11.284941 12.492251 29 H 8.727861 9.523528 9.371915 9.331650 10.428158 30 H 6.386118 7.244092 6.968814 7.000126 8.016933 16 17 18 19 20 16 H 0.000000 17 H 2.418672 0.000000 18 H 4.770104 2.446115 0.000000 19 C 8.525924 6.435528 4.112486 0.000000 20 C 9.405033 7.276784 4.993521 1.395894 0.000000 21 C 9.031954 6.948062 4.879367 2.390013 1.396225 22 C 7.746564 5.736302 3.902734 2.767034 2.426984 23 H 7.707414 5.817365 4.333870 3.850626 3.401769 24 H 9.875689 7.812441 5.828865 3.377330 2.148639 25 C 10.884745 8.735300 6.396642 2.529401 1.507391 26 H 11.152410 8.964029 6.552934 2.690384 2.159999 27 H 11.369773 9.335021 7.068386 3.063376 2.157164 28 H 11.439969 9.234569 6.920333 3.385099 2.159790 29 H 9.035547 6.985939 4.656301 1.084816 2.148342 30 H 6.595624 4.649616 2.549351 2.141671 3.401564 21 22 23 24 25 21 C 0.000000 22 C 1.388637 0.000000 23 H 2.141361 1.083776 0.000000 24 H 1.084821 2.139603 2.452755 0.000000 25 C 2.528986 3.810752 4.669666 2.730814 0.000000 26 H 3.394047 4.559724 5.494175 3.718716 1.091483 27 H 3.041617 4.289466 5.105083 3.144700 1.094702 28 H 2.700875 4.068695 4.755053 2.502733 1.091619 29 H 3.377409 3.851765 4.935404 4.280262 2.731444 30 H 3.850265 3.382311 4.284515 4.935032 4.670163 26 27 28 29 30 26 H 0.000000 27 H 1.761655 0.000000 28 H 1.767443 1.761204 0.000000 29 H 2.485527 3.176530 3.706655 0.000000 30 H 4.747407 5.123068 5.486782 2.453393 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2332701 0.2013770 0.1897394 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4225326162 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.19D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.53D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000015 0.000086 -0.000025 Rot= 1.000000 -0.000018 0.000002 -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) = -655.458805226 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0043 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 0.000397655 0.001368217 -0.000577146 2 6 -0.000471311 -0.002729093 0.000618620 3 6 -0.000171371 0.002792926 0.000449089 4 6 0.000245029 -0.001431261 -0.000492157 5 6 0.000000289 0.000000033 0.000000996 6 6 -0.000001244 0.000001555 -0.000002880 7 6 -0.000001417 -0.000002047 -0.000000363 8 6 0.000001210 -0.000000550 0.000000838 9 1 -0.000000252 -0.000000908 -0.000000408 10 1 0.000000621 -0.000000578 -0.000000308 11 6 0.000001843 -0.000001233 0.000003684 12 8 0.000000330 0.000000208 -0.000002346 13 6 -0.000000215 0.000000470 -0.000000214 14 1 -0.000000388 0.000000495 0.000000642 15 1 0.000000275 0.000000458 0.000000012 16 1 -0.000000039 0.000000910 0.000000054 17 1 -0.000000346 0.000000764 0.000000165 18 1 -0.000000618 0.000001185 0.000000149 19 6 0.000000203 -0.000000094 0.000000210 20 6 0.000000615 -0.000000456 -0.000000618 21 6 0.000000275 0.000000086 0.000001405 22 6 -0.000001384 -0.000000751 -0.000000172 23 1 0.000000116 -0.000000746 0.000000644 24 1 -0.000000305 -0.000001225 0.000000249 25 6 -0.000000527 0.000000059 0.000000260 26 1 -0.000000044 0.000000311 0.000000081 27 1 0.000000336 -0.000000314 -0.000000322 28 1 -0.000000143 -0.000000401 0.000000437 29 1 0.000000240 0.000001177 -0.000000407 30 1 0.000000568 0.000000803 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792926 RMS 0.000480721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001423161 RMS 0.000181678 Search for a local minimum. Step number 6 out of a maximum of 160 on scan point 5 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.42D-09 DEPred=-2.25D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.01D-03 DXMaxT set to 8.32D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00004 0.00144 0.00439 0.01529 0.01634 Eigenvalues --- 0.01745 0.01859 0.01925 0.02087 0.02143 Eigenvalues --- 0.02150 0.02169 0.02185 0.02189 0.02207 Eigenvalues --- 0.02215 0.02246 0.02378 0.02386 0.02571 Eigenvalues --- 0.02633 0.03556 0.06781 0.07006 0.07165 Eigenvalues --- 0.07168 0.12754 0.14864 0.14923 0.15635 Eigenvalues --- 0.15946 0.15996 0.15999 0.16000 0.16011 Eigenvalues --- 0.16021 0.16032 0.16080 0.16111 0.16252 Eigenvalues --- 0.20745 0.21825 0.22099 0.22353 0.22984 Eigenvalues --- 0.23266 0.24076 0.24357 0.24935 0.25397 Eigenvalues --- 0.26210 0.26815 0.31069 0.31728 0.32097 Eigenvalues --- 0.34006 0.34212 0.34332 0.34439 0.34517 Eigenvalues --- 0.34689 0.35075 0.35373 0.35406 0.35587 Eigenvalues --- 0.35594 0.35692 0.35719 0.35866 0.36332 Eigenvalues --- 0.41973 0.42267 0.42896 0.44279 0.44876 Eigenvalues --- 0.45400 0.45664 0.45884 0.47278 0.47673 Eigenvalues --- 0.48032 0.50919 0.921751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.73D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41329 0.41239 0.40661 0.40596 0.40571 D62 A39 A38 A49 A51 1 0.40505 -0.00741 0.00735 0.00557 -0.00529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.01961844D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.12877 -0.12877 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005632 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R2 2.62466 -0.00000 0.00000 -0.00000 0.00000 2.62467 R3 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R4 2.80000 -0.00000 -0.00000 -0.00001 -0.00001 2.80000 R5 2.64343 -0.00000 0.00000 0.00000 0.00000 2.64343 R6 2.64424 -0.00000 -0.00000 0.00000 -0.00000 2.64424 R7 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65032 R8 2.62297 0.00000 0.00000 0.00000 0.00000 2.62297 R9 2.04742 0.00000 -0.00000 0.00000 0.00000 2.04742 R10 2.64162 0.00000 -0.00000 -0.00000 -0.00000 2.64162 R11 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 R12 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R13 2.82724 0.00000 0.00000 0.00001 0.00001 2.82725 R14 2.61523 -0.00000 -0.00000 -0.00000 -0.00000 2.61523 R15 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R17 2.29897 -0.00000 -0.00000 -0.00000 -0.00000 2.29897 R18 2.86559 -0.00000 -0.00000 -0.00000 -0.00000 2.86559 R19 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R20 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R21 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R22 2.63786 0.00000 -0.00000 0.00000 -0.00000 2.63785 R23 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R24 2.63848 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.84856 0.00000 0.00000 0.00000 0.00000 2.84856 R26 2.62414 -0.00000 -0.00000 -0.00000 -0.00000 2.62414 R27 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R28 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R29 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R30 2.06869 -0.00000 -0.00000 -0.00000 -0.00000 2.06869 R31 2.06286 -0.00000 0.00000 -0.00000 0.00000 2.06286 A1 2.11118 -0.00000 -0.00000 0.00000 -0.00000 2.11118 A2 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A3 2.08579 0.00000 -0.00000 0.00000 0.00000 2.08580 A4 2.11296 0.00000 0.00000 0.00000 0.00000 2.11297 A5 2.05687 0.00001 0.00000 -0.00000 0.00000 2.05687 A6 2.11315 -0.00000 -0.00000 -0.00000 -0.00000 2.11314 A7 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A8 2.11132 -0.00000 -0.00000 -0.00000 -0.00000 2.11132 A9 2.06111 0.00001 0.00000 -0.00000 0.00000 2.06111 A10 2.11096 -0.00001 -0.00000 0.00000 -0.00000 2.11096 A11 2.08461 0.00000 0.00000 -0.00000 -0.00000 2.08461 A12 2.08745 0.00000 -0.00000 0.00000 0.00000 2.08745 A13 2.10709 -0.00000 -0.00000 -0.00000 -0.00000 2.10709 A14 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A15 2.10116 0.00000 0.00000 0.00000 0.00000 2.10116 A16 2.06768 0.00000 0.00000 0.00000 0.00000 2.06768 A17 2.14318 -0.00000 -0.00000 0.00000 0.00000 2.14318 A18 2.07233 -0.00000 -0.00000 -0.00000 -0.00000 2.07232 A19 2.10788 -0.00000 -0.00000 -0.00000 -0.00000 2.10788 A20 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 A21 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A22 2.11162 -0.00000 -0.00000 0.00000 -0.00000 2.11162 A23 2.08289 0.00000 -0.00000 -0.00000 -0.00000 2.08289 A24 2.08843 0.00000 0.00000 0.00000 0.00000 2.08844 A25 2.10654 0.00000 -0.00000 0.00000 0.00000 2.10654 A26 2.07638 -0.00000 -0.00000 -0.00000 -0.00000 2.07638 A27 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A28 1.93660 -0.00000 -0.00000 -0.00000 -0.00000 1.93659 A29 1.89699 0.00000 -0.00000 0.00000 0.00000 1.89699 A30 1.93656 -0.00000 0.00000 -0.00000 -0.00000 1.93655 A31 1.90931 -0.00000 -0.00000 -0.00000 -0.00000 1.90931 A32 1.87478 0.00000 -0.00000 0.00000 0.00000 1.87478 A33 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A34 2.11611 -0.00000 0.00000 -0.00000 -0.00000 2.11611 A35 2.08189 -0.00000 -0.00000 0.00000 0.00000 2.08189 A36 2.08517 0.00000 0.00000 -0.00000 -0.00000 2.08517 A37 2.05491 0.00000 0.00000 0.00000 0.00000 2.05491 A38 2.11453 0.00000 0.00000 0.00000 0.00000 2.11454 A39 2.11355 -0.00000 -0.00000 -0.00000 -0.00001 2.11355 A40 2.11647 -0.00000 -0.00000 -0.00000 -0.00000 2.11647 A41 2.08516 -0.00000 -0.00000 -0.00000 -0.00000 2.08516 A42 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A43 2.11078 -0.00000 -0.00000 0.00000 0.00000 2.11078 A44 2.08624 0.00000 -0.00000 -0.00000 -0.00000 2.08624 A45 2.08581 0.00000 0.00000 0.00000 0.00000 2.08582 A46 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A47 1.93733 -0.00000 -0.00000 -0.00000 -0.00000 1.93733 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.87409 -0.00000 0.00000 0.00000 0.00000 1.87409 A50 1.88695 0.00000 -0.00000 0.00000 0.00000 1.88695 A51 1.87322 0.00000 -0.00000 0.00000 -0.00000 1.87322 D1 3.12642 0.00029 -0.00000 -0.00000 -0.00001 3.12641 D2 0.00643 -0.00025 0.00000 -0.00000 -0.00000 0.00643 D3 0.00218 0.00032 -0.00000 -0.00000 -0.00000 0.00218 D4 -3.11781 -0.00021 0.00000 -0.00000 0.00000 -3.11781 D5 -0.00140 0.00011 -0.00000 0.00000 0.00000 -0.00140 D6 -3.13630 0.00007 -0.00000 -0.00000 -0.00000 -3.13630 D7 3.12284 0.00007 -0.00000 0.00000 -0.00000 3.12284 D8 -0.01205 0.00004 -0.00000 -0.00001 -0.00001 -0.01206 D9 0.83776 -0.00142 -0.00000 0.00000 -0.00000 0.83776 D10 -2.32798 -0.00087 -0.00000 0.00000 -0.00000 -2.32798 D11 -2.32614 -0.00087 -0.00000 -0.00000 -0.00000 -2.32614 D12 0.79131 -0.00032 -0.00001 0.00000 -0.00001 0.79131 D13 -0.01175 0.00025 0.00000 0.00000 0.00000 -0.01175 D14 -3.12467 0.00021 -0.00000 0.00001 0.00000 -3.12467 D15 -3.13174 -0.00029 0.00000 0.00000 0.00001 -3.13173 D16 0.03853 -0.00032 0.00000 0.00001 0.00001 0.03854 D17 3.12790 0.00029 -0.00000 0.00001 0.00000 3.12790 D18 0.00568 0.00032 -0.00000 0.00001 0.00001 0.00569 D19 0.00977 -0.00025 0.00000 0.00000 0.00000 0.00978 D20 -3.11245 -0.00021 0.00000 0.00001 0.00001 -3.11244 D21 -3.12836 -0.00029 0.00000 -0.00001 -0.00000 -3.12836 D22 0.03683 -0.00032 0.00000 -0.00001 -0.00000 0.03682 D23 -0.01024 0.00025 0.00000 -0.00001 -0.00000 -0.01025 D24 -3.12824 0.00021 0.00000 -0.00000 -0.00000 -3.12825 D25 -0.00427 0.00011 0.00000 -0.00000 -0.00000 -0.00427 D26 -3.13472 0.00007 -0.00000 -0.00000 -0.00000 -3.13473 D27 3.11792 0.00007 0.00000 -0.00001 -0.00001 3.11791 D28 -0.01254 0.00004 -0.00000 -0.00001 -0.00001 -0.01255 D29 -0.00105 0.00004 -0.00000 0.00001 0.00000 -0.00104 D30 -3.14137 -0.00001 0.00000 -0.00000 -0.00000 -3.14137 D31 3.12925 0.00008 -0.00000 0.00001 0.00000 3.12925 D32 -0.01108 0.00003 0.00000 -0.00000 -0.00000 -0.01108 D33 0.00058 -0.00004 0.00000 -0.00001 -0.00001 0.00057 D34 3.13560 -0.00008 0.00000 0.00000 0.00000 3.13560 D35 3.14096 0.00000 0.00000 -0.00000 0.00000 3.14096 D36 -0.00721 -0.00003 -0.00000 0.00001 0.00001 -0.00720 D37 -3.14051 0.00002 -0.00001 -0.00000 -0.00001 -3.14052 D38 0.00090 0.00002 -0.00001 -0.00000 -0.00001 0.00089 D39 0.00235 -0.00002 -0.00000 -0.00001 -0.00001 0.00234 D40 -3.13942 -0.00002 -0.00000 -0.00001 -0.00002 -3.13944 D41 0.00520 -0.00011 -0.00000 0.00001 0.00000 0.00520 D42 3.12312 -0.00007 -0.00000 0.00001 0.00000 3.12313 D43 -3.12965 -0.00007 0.00000 -0.00001 -0.00001 -3.12966 D44 -0.01173 -0.00004 0.00000 -0.00001 -0.00001 -0.01174 D45 1.04098 -0.00000 0.00000 -0.00000 0.00000 1.04098 D46 3.14113 -0.00000 0.00000 -0.00000 0.00000 3.14114 D47 -1.04183 0.00000 0.00000 -0.00000 0.00000 -1.04183 D48 -2.10080 -0.00000 0.00000 -0.00000 0.00000 -2.10079 D49 -0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00064 D50 2.09958 0.00000 0.00000 -0.00000 0.00000 2.09958 D51 0.00142 0.00004 0.00000 -0.00000 -0.00000 0.00142 D52 -3.11933 -0.00000 0.00000 -0.00000 -0.00000 -3.11933 D53 3.13630 0.00008 -0.00000 0.00001 0.00001 3.13631 D54 0.01555 0.00003 -0.00000 0.00001 0.00001 0.01556 D55 -0.00678 -0.00004 -0.00000 -0.00000 -0.00000 -0.00678 D56 3.12813 -0.00008 -0.00000 0.00000 0.00000 3.12813 D57 3.11399 0.00000 0.00000 -0.00000 -0.00000 3.11399 D58 -0.03430 -0.00003 0.00000 0.00000 0.00000 -0.03429 D59 -0.50121 0.00002 0.00021 0.00000 0.00021 -0.50100 D60 1.58663 0.00002 0.00021 -0.00000 0.00021 1.58684 D61 -2.61011 0.00002 0.00021 0.00000 0.00021 -2.60990 D62 2.66193 -0.00002 0.00021 0.00000 0.00021 2.66214 D63 -1.53342 -0.00002 0.00021 0.00000 0.00021 -1.53321 D64 0.55302 -0.00002 0.00021 0.00000 0.00021 0.55323 D65 0.01222 -0.00011 -0.00000 0.00000 0.00000 0.01222 D66 3.12515 -0.00007 0.00000 -0.00000 -0.00000 3.12514 D67 -3.12269 -0.00007 -0.00000 -0.00000 -0.00000 -3.12269 D68 -0.00977 -0.00004 0.00000 -0.00001 -0.00001 -0.00977 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000395 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.734240D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3986 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3889 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4817 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3988 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3993 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4025 -DE/DX = 0.0 ! ! R8 R(4,5) 1.388 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0834 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3979 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3993 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4961 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3839 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0835 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2166 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3959 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3962 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5074 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3886 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0838 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0915 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.9615 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.524 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.5071 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0639 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.8498 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.0744 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9238 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.9696 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.0926 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9491 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.4396 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.602 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7273 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.8823 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3874 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.4691 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7952 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.7357 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7725 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3418 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.8846 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.9868 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.3411 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.6584 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6961 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9679 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.336 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9587 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6894 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9565 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3954 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4169 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3994 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2441 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2833 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4715 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7375 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1539 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.0976 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2647 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.471 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2633 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.9388 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.5327 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.5083 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4258 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0007 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4005 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3775 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1141 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3278 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.1305 -DE/DX = 0.0003 ! ! D2 D(19,1,2,22) 0.3684 -DE/DX = -0.0002 ! ! D3 D(30,1,2,3) 0.1249 -DE/DX = 0.0003 ! ! D4 D(30,1,2,22) -178.6372 -DE/DX = -0.0002 ! ! D5 D(2,1,19,20) -0.0802 -DE/DX = 0.0001 ! ! D6 D(2,1,19,29) -179.6965 -DE/DX = 0.0001 ! ! D7 D(30,1,19,20) 178.9256 -DE/DX = 0.0001 ! ! D8 D(30,1,19,29) -0.6907 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 47.9999 -DE/DX = -0.0014 ! ! D10 D(1,2,3,8) -133.3833 -DE/DX = -0.0009 ! ! D11 D(22,2,3,4) -133.278 -DE/DX = -0.0009 ! ! D12 D(22,2,3,8) 45.3388 -DE/DX = -0.0003 ! ! D13 D(1,2,22,21) -0.6734 -DE/DX = 0.0002 ! ! D14 D(1,2,22,23) -179.0304 -DE/DX = 0.0002 ! ! D15 D(3,2,22,21) -179.4354 -DE/DX = -0.0003 ! ! D16 D(3,2,22,23) 2.2076 -DE/DX = -0.0003 ! ! D17 D(2,3,4,5) 179.2154 -DE/DX = 0.0003 ! ! D18 D(2,3,4,18) 0.3256 -DE/DX = 0.0003 ! ! D19 D(8,3,4,5) 0.5599 -DE/DX = -0.0002 ! ! D20 D(8,3,4,18) -178.33 -DE/DX = -0.0002 ! ! D21 D(2,3,8,7) -179.2419 -DE/DX = -0.0003 ! ! D22 D(2,3,8,9) 2.11 -DE/DX = -0.0003 ! ! D23 D(4,3,8,7) -0.587 -DE/DX = 0.0002 ! ! D24 D(4,3,8,9) -179.235 -DE/DX = 0.0002 ! ! D25 D(3,4,5,6) -0.2444 -DE/DX = 0.0001 ! ! D26 D(3,4,5,17) -179.6065 -DE/DX = 0.0001 ! ! D27 D(18,4,5,6) 178.6437 -DE/DX = 0.0001 ! ! D28 D(18,4,5,17) -0.7184 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0599 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -179.9874 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.2926 -DE/DX = 0.0001 ! ! D32 D(17,5,6,11) -0.6349 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.0332 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.6566 -DE/DX = -0.0001 ! ! D35 D(11,6,7,8) 179.9637 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.4129 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.9378 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0517 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.1349 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.8756 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.2979 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) 178.9417 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) -179.316 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) -0.6721 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.6437 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9737 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6926 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3668 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0367 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.297 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.0813 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.7245 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) 179.6969 -DE/DX = 0.0001 ! ! D54 D(29,19,20,25) 0.8911 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.3882 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.2284 -DE/DX = -0.0001 ! ! D57 D(25,20,21,22) 178.4183 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.9651 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -28.717 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 90.9069 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -149.5485 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 152.5173 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -87.8587 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 31.6858 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.7003 -DE/DX = -0.0001 ! ! D66 D(20,21,22,23) 179.0577 -DE/DX = -0.0001 ! ! D67 D(24,21,22,2) -178.9171 -DE/DX = -0.0001 ! ! D68 D(24,21,22,23) -0.5597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03245314 RMS(Int)= 0.01315851 Iteration 2 RMS(Cart)= 0.00195779 RMS(Int)= 0.01314458 Iteration 3 RMS(Cart)= 0.00001838 RMS(Int)= 0.01314458 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.01314458 Iteration 1 RMS(Cart)= 0.02033973 RMS(Int)= 0.00776515 Iteration 2 RMS(Cart)= 0.01211385 RMS(Int)= 0.00865240 Iteration 3 RMS(Cart)= 0.00718812 RMS(Int)= 0.00985723 Iteration 4 RMS(Cart)= 0.00425614 RMS(Int)= 0.01072902 Iteration 5 RMS(Cart)= 0.00251695 RMS(Int)= 0.01128602 Iteration 6 RMS(Cart)= 0.00148736 RMS(Int)= 0.01162732 Iteration 7 RMS(Cart)= 0.00087856 RMS(Int)= 0.01183275 Iteration 8 RMS(Cart)= 0.00051882 RMS(Int)= 0.01195531 Iteration 9 RMS(Cart)= 0.00030634 RMS(Int)= 0.01202810 Iteration 10 RMS(Cart)= 0.00018086 RMS(Int)= 0.01207122 Iteration 11 RMS(Cart)= 0.00010677 RMS(Int)= 0.01209672 Iteration 12 RMS(Cart)= 0.00006303 RMS(Int)= 0.01211180 Iteration 13 RMS(Cart)= 0.00003721 RMS(Int)= 0.01212070 Iteration 14 RMS(Cart)= 0.00002197 RMS(Int)= 0.01212596 Iteration 15 RMS(Cart)= 0.00001297 RMS(Int)= 0.01212907 Iteration 16 RMS(Cart)= 0.00000766 RMS(Int)= 0.01213090 Iteration 17 RMS(Cart)= 0.00000452 RMS(Int)= 0.01213198 Iteration 18 RMS(Cart)= 0.00000267 RMS(Int)= 0.01213262 Iteration 19 RMS(Cart)= 0.00000157 RMS(Int)= 0.01213300 Iteration 20 RMS(Cart)= 0.00000093 RMS(Int)= 0.01213322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100273 -0.622080 0.084283 2 6 0 0.037048 -0.007628 1.334202 3 6 0 1.303245 -0.103681 2.097849 4 6 0 2.502867 0.383718 1.565439 5 6 0 3.677860 0.355397 2.303818 6 6 0 3.688435 -0.140427 3.610417 7 6 0 2.485666 -0.598569 4.158551 8 6 0 1.314766 -0.569080 3.421391 9 1 0 0.395192 -0.935537 3.862172 10 1 0 2.494344 -0.977559 5.172573 11 6 0 4.926924 -0.191548 4.448231 12 8 0 4.891419 -0.628953 5.583017 13 6 0 6.231941 0.310946 3.861317 14 1 0 6.152626 1.363058 3.575065 15 1 0 7.015894 0.197618 4.606892 16 1 0 6.499951 -0.253052 2.963943 17 1 0 4.586174 0.738488 1.856124 18 1 0 2.510266 0.801583 0.565661 19 6 0 -1.307705 -0.589960 -0.601411 20 6 0 -2.430878 0.037489 -0.060443 21 6 0 -2.301432 0.628062 1.197873 22 6 0 -1.098094 0.593131 1.890100 23 1 0 -1.028751 1.065890 2.863038 24 1 0 -3.155843 1.125601 1.644635 25 6 0 -3.748104 0.046588 -0.793352 26 1 0 -3.603100 0.003541 -1.874537 27 1 0 -4.360365 -0.816143 -0.510866 28 1 0 -4.325446 0.944327 -0.563607 29 1 0 -1.380346 -1.071655 -1.571011 30 1 0 0.746026 -1.141248 -0.351119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399538 0.000000 3 C 2.508595 1.481769 0.000000 4 C 3.159398 2.507367 1.400040 0.000000 5 C 4.489553 3.785163 2.427339 1.388025 0.000000 6 C 5.198069 4.304813 2.824596 2.421204 1.397552 7 C 4.825691 3.784427 2.426835 2.772979 2.402376 8 C 3.625111 2.510806 1.403030 2.400826 2.772696 9 H 3.823111 2.716599 2.151599 3.384924 3.856279 10 H 5.722683 4.659631 3.411203 3.855459 3.377460 11 C 6.670990 5.800163 4.320077 3.810180 2.541223 12 O 7.426513 6.481002 5.029641 4.782427 3.632466 13 C 7.431922 6.698097 5.251074 4.379765 2.991840 14 H 7.431358 6.655865 5.277308 4.280005 2.959039 15 H 8.471466 7.710831 6.246634 5.445409 4.058511 16 H 7.210519 6.669738 5.270501 4.282285 2.961447 17 H 5.191661 4.639357 3.397837 2.133196 1.082692 18 H 3.012218 2.713353 2.150349 1.083615 2.140922 19 C 1.388920 2.427771 3.786757 4.490407 5.847215 20 C 2.426457 2.835089 4.315301 5.206266 6.558009 21 C 2.765509 2.427175 3.786701 4.824531 6.086822 22 C 2.394442 1.399457 2.509011 3.621626 4.799731 23 H 3.381241 2.150745 2.718753 3.823800 4.792673 24 H 3.850401 3.402224 4.647580 5.707685 6.908490 25 C 3.811040 4.342442 5.822178 6.689708 8.051880 26 H 4.061794 4.852505 6.313760 7.018604 8.402073 27 H 4.305839 4.836860 6.276104 7.270122 8.596978 28 H 4.552524 4.851727 6.313781 7.174468 8.521847 29 H 2.140258 3.403150 4.647491 5.199498 6.529643 30 H 1.084128 2.151291 2.717440 3.014168 4.228982 6 7 8 9 10 6 C 0.000000 7 C 1.398928 0.000000 8 C 2.419459 1.383937 0.000000 9 H 3.397209 2.138100 1.083603 0.000000 10 H 2.137049 1.082566 2.150558 2.474946 0.000000 11 C 1.496128 2.491850 3.774204 4.629641 2.657053 12 O 2.361562 2.796010 4.179552 4.824039 2.456818 13 C 2.595402 3.866541 5.014638 5.968363 4.165245 14 H 2.886859 4.199408 5.211685 6.205966 4.627477 15 H 3.489874 4.621459 5.873338 6.758131 4.705895 16 H 2.887081 4.202494 5.214909 6.208114 4.631182 17 H 2.157770 3.391316 3.855114 4.938716 4.280118 18 H 3.397940 3.856149 3.385724 4.284636 4.938546 19 C 6.550037 6.086623 4.802158 4.789870 6.924211 20 C 7.138127 6.509753 5.149848 4.931567 7.257589 21 C 6.503034 5.760777 4.410677 4.100623 6.432397 22 C 5.138916 4.405605 3.085041 2.907885 5.113443 23 H 4.926014 4.098769 2.911521 2.651715 4.682075 24 H 7.232653 6.412422 5.100505 4.666434 6.985287 25 C 8.644667 7.987331 6.616325 6.309150 8.695360 26 H 9.125345 8.592657 7.249837 7.055354 9.370333 27 H 9.067787 8.289689 6.908748 6.461659 8.905873 28 H 9.100630 8.430335 7.069837 6.738385 9.116301 29 H 7.308005 6.928041 5.695638 5.717564 7.778047 30 H 5.035194 4.863946 3.857806 4.232873 5.796083 11 12 13 14 15 11 C 0.000000 12 O 1.216685 0.000000 13 C 1.516588 2.375849 0.000000 14 H 2.163693 3.096873 1.093239 0.000000 15 H 2.130826 2.479805 1.087799 1.779930 0.000000 16 H 2.163633 3.096486 1.093254 1.762362 1.780052 17 H 2.774905 3.981558 2.629096 2.408032 3.709826 18 H 4.679839 5.734996 4.995291 4.757999 6.082516 19 C 8.032945 8.756586 8.807601 8.770050 9.850330 20 C 8.632372 9.268700 9.513118 9.415444 10.538081 21 C 7.967792 8.517433 8.944996 8.812625 9.930723 22 C 6.592465 7.141805 7.595705 7.483637 8.565873 23 H 6.289996 6.731952 7.367777 7.222705 8.277151 24 H 8.655989 9.129497 9.680280 9.509497 10.634864 25 C 10.138393 10.758986 11.015313 10.901404 12.043633 26 H 10.619640 11.321307 11.389580 11.257026 12.442251 27 H 10.546872 11.079980 11.514481 11.487678 12.515528 28 H 10.583718 11.189584 11.464709 11.273595 12.486698 29 H 8.762849 9.524239 9.453502 9.442225 10.501162 30 H 6.435495 7.256768 7.067443 7.135670 8.104670 16 17 18 19 20 16 H 0.000000 17 H 2.423419 0.000000 18 H 4.773007 2.445131 0.000000 19 C 8.589805 6.522427 4.227925 0.000000 20 C 9.433505 7.307779 5.038923 1.395656 0.000000 21 C 9.019962 6.919870 4.856155 2.389246 1.396028 22 C 7.720068 5.686227 3.849396 2.766092 2.426864 23 H 7.644026 5.713882 4.227581 3.849943 3.401516 24 H 9.842541 7.754573 5.777020 3.376905 2.148687 25 C 10.919234 8.772607 6.448576 2.529344 1.507423 26 H 11.204836 9.028963 6.630587 2.691083 2.160137 27 H 11.416560 9.384033 7.140135 3.062367 2.157427 28 H 11.448430 9.236581 6.929833 3.385591 2.159842 29 H 9.128801 7.114860 4.817806 1.085096 2.148403 30 H 6.699715 4.811659 2.779860 2.141116 3.400975 21 22 23 24 25 21 C 0.000000 22 C 1.388676 0.000000 23 H 2.141071 1.083937 0.000000 24 H 1.084969 2.139652 2.452059 0.000000 25 C 2.529021 3.810797 4.669373 2.731085 0.000000 26 H 3.394712 4.560171 5.495496 3.720703 1.091714 27 H 3.040514 4.288719 5.101464 3.141247 1.094974 28 H 2.701753 4.069376 4.756561 2.505427 1.091807 29 H 3.377005 3.851035 4.934928 4.280270 2.731574 30 H 3.849265 3.381111 4.283935 4.934189 4.669446 26 27 28 29 30 26 H 0.000000 27 H 1.762082 0.000000 28 H 1.767880 1.761606 0.000000 29 H 2.487731 3.173280 3.708458 0.000000 30 H 4.748288 5.119223 5.487678 2.452436 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2340308 0.2004689 0.1903645 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.0575482126 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.38D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 9.56D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.006512 0.004119 -0.015869 Rot= 0.999997 -0.002364 0.000153 0.000063 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) = -655.457464273 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0043 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 0.002212072 0.003354891 -0.001133529 2 6 -0.004743917 -0.010815788 0.001341158 3 6 0.001554363 0.011461224 0.003903286 4 6 -0.000149690 -0.003715783 -0.002163789 5 6 0.000404684 0.000025662 0.000059853 6 6 -0.000194849 0.000041679 -0.000091108 7 6 0.000233554 -0.000117216 0.000103604 8 6 -0.000599452 -0.002277290 -0.001303555 9 1 -0.000129015 0.000010383 -0.000083302 10 1 -0.000062866 0.000096843 -0.000015912 11 6 0.000214891 -0.000051847 0.000302806 12 8 0.000001801 0.000110415 -0.000330378 13 6 -0.000057441 -0.000028215 -0.000017926 14 1 -0.000008605 -0.000084147 0.000021742 15 1 -0.000004907 0.000000483 -0.000005446 16 1 -0.000046006 0.000055494 0.000079487 17 1 -0.000122606 0.000029952 0.000028089 18 1 -0.000145027 -0.000391176 -0.000243254 19 6 -0.000330517 -0.000005432 -0.000189883 20 6 0.000064257 -0.000120749 0.000019488 21 6 -0.000068474 0.000044663 -0.000197742 22 6 0.001549954 0.002036137 -0.000311344 23 1 0.000113600 -0.000025072 0.000044605 24 1 0.000073832 -0.000107554 0.000028266 25 6 -0.000165153 -0.000022123 -0.000077088 26 1 -0.000042378 0.000028626 0.000164027 27 1 0.000095192 0.000139427 -0.000048211 28 1 0.000056601 -0.000107875 -0.000065085 29 1 0.000037642 0.000040399 0.000179710 30 1 0.000258460 0.000393988 0.000001432 ------------------------------------------------------------------- Cartesian Forces: Max 0.011461224 RMS 0.001948254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003775466 RMS 0.000591483 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 6 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00004 0.00144 0.00439 0.01531 0.01635 Eigenvalues --- 0.01745 0.01864 0.01928 0.02089 0.02144 Eigenvalues --- 0.02151 0.02169 0.02185 0.02189 0.02207 Eigenvalues --- 0.02217 0.02247 0.02380 0.02387 0.02580 Eigenvalues --- 0.02634 0.03556 0.06781 0.07007 0.07165 Eigenvalues --- 0.07169 0.12750 0.14864 0.14923 0.15633 Eigenvalues --- 0.15945 0.15995 0.15999 0.16000 0.16011 Eigenvalues --- 0.16020 0.16031 0.16079 0.16110 0.16247 Eigenvalues --- 0.20712 0.21787 0.22077 0.22342 0.22969 Eigenvalues --- 0.23255 0.24053 0.24285 0.24869 0.25395 Eigenvalues --- 0.26148 0.26766 0.31069 0.31728 0.32096 Eigenvalues --- 0.33999 0.34212 0.34332 0.34439 0.34516 Eigenvalues --- 0.34689 0.35075 0.35373 0.35406 0.35587 Eigenvalues --- 0.35594 0.35692 0.35719 0.35866 0.36330 Eigenvalues --- 0.41971 0.42255 0.42885 0.44263 0.44865 Eigenvalues --- 0.45388 0.45661 0.45884 0.47253 0.47647 Eigenvalues --- 0.48031 0.50906 0.921741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.68207854D-04 EMin= 3.72773451D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03606198 RMS(Int)= 0.00042536 Iteration 2 RMS(Cart)= 0.00112348 RMS(Int)= 0.00008924 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00008924 Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000945 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00001077 Iteration 4 RMS(Cart)= 0.00000468 RMS(Int)= 0.00001172 Iteration 5 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001233 Iteration 6 RMS(Cart)= 0.00000164 RMS(Int)= 0.00001271 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64474 -0.00100 0.00000 -0.00348 -0.00344 2.64130 R2 2.62468 0.00022 0.00000 0.00133 0.00132 2.62600 R3 2.04871 0.00001 0.00000 -0.00004 -0.00004 2.04867 R4 2.80014 0.00055 0.00000 0.00474 0.00474 2.80487 R5 2.64459 -0.00084 0.00000 -0.00270 -0.00266 2.64193 R6 2.64569 -0.00087 0.00000 -0.00301 -0.00298 2.64271 R7 2.65134 -0.00076 0.00000 -0.00277 -0.00274 2.64861 R8 2.62299 0.00020 0.00000 0.00086 0.00086 2.62385 R9 2.04774 0.00007 0.00000 0.00013 0.00013 2.04787 R10 2.64099 0.00024 0.00000 0.00100 0.00096 2.64195 R11 2.04599 -0.00010 0.00000 -0.00026 -0.00026 2.04573 R12 2.64359 0.00027 0.00000 0.00030 0.00027 2.64386 R13 2.82727 0.00011 0.00000 -0.00070 -0.00070 2.82658 R14 2.61526 0.00017 0.00000 0.00123 0.00124 2.61650 R15 2.04575 -0.00005 0.00000 -0.00011 -0.00011 2.04565 R16 2.04771 0.00007 0.00000 0.00015 0.00015 2.04787 R17 2.29920 -0.00035 0.00000 0.00014 0.00014 2.29934 R18 2.86594 -0.00015 0.00000 -0.00036 -0.00036 2.86557 R19 2.06592 -0.00009 0.00000 -0.00015 -0.00015 2.06577 R20 2.05564 -0.00001 0.00000 -0.00012 -0.00012 2.05552 R21 2.06595 -0.00011 0.00000 -0.00021 -0.00021 2.06574 R22 2.63741 0.00011 0.00000 0.00017 0.00013 2.63754 R23 2.05053 -0.00018 0.00000 -0.00042 -0.00042 2.05011 R24 2.63811 0.00019 0.00000 0.00035 0.00032 2.63843 R25 2.84862 0.00006 0.00000 0.00032 0.00032 2.84894 R26 2.62422 0.00012 0.00000 0.00094 0.00094 2.62516 R27 2.05029 -0.00010 0.00000 -0.00016 -0.00016 2.05013 R28 2.04834 0.00004 0.00000 0.00009 0.00009 2.04843 R29 2.06304 -0.00017 0.00000 -0.00044 -0.00044 2.06260 R30 2.06920 -0.00018 0.00000 -0.00046 -0.00046 2.06874 R31 2.06322 -0.00013 0.00000 -0.00035 -0.00035 2.06287 A1 2.11304 -0.00044 0.00000 -0.00334 -0.00329 2.10975 A2 2.08556 -0.00003 0.00000 -0.00049 -0.00052 2.08505 A3 2.08452 0.00047 0.00000 0.00386 0.00383 2.08835 A4 2.11256 -0.00052 0.00000 -0.00034 -0.00079 2.11177 A5 2.05290 0.00116 0.00000 0.00707 0.00677 2.05967 A6 2.11325 -0.00044 0.00000 -0.00208 -0.00253 2.11072 A7 2.11022 -0.00056 0.00000 -0.00021 -0.00067 2.10955 A8 2.11143 -0.00045 0.00000 -0.00238 -0.00284 2.10859 A9 2.05690 0.00123 0.00000 0.00739 0.00707 2.06397 A10 2.11290 -0.00045 0.00000 -0.00337 -0.00333 2.10957 A11 2.08399 -0.00002 0.00000 -0.00060 -0.00063 2.08336 A12 2.08621 0.00047 0.00000 0.00401 0.00398 2.09019 A13 2.10713 -0.00022 0.00000 -0.00064 -0.00067 2.10646 A14 2.07487 0.00006 0.00000 0.00062 0.00063 2.07549 A15 2.10108 0.00016 0.00000 0.00009 0.00010 2.10118 A16 2.06691 0.00018 0.00000 0.00187 0.00181 2.06871 A17 2.14353 -0.00008 0.00000 -0.00147 -0.00145 2.14208 A18 2.07272 -0.00010 0.00000 -0.00036 -0.00034 2.07238 A19 2.10801 -0.00011 0.00000 -0.00062 -0.00064 2.10737 A20 2.06550 0.00010 0.00000 0.00054 0.00055 2.06605 A21 2.10967 0.00001 0.00000 0.00008 0.00009 2.10976 A22 2.11355 -0.00057 0.00000 -0.00346 -0.00342 2.11013 A23 2.08167 0.00016 0.00000 -0.00018 -0.00022 2.08145 A24 2.08762 0.00042 0.00000 0.00388 0.00384 2.09145 A25 2.10647 -0.00003 0.00000 -0.00010 -0.00010 2.10637 A26 2.07634 0.00003 0.00000 0.00072 0.00072 2.07705 A27 2.10038 -0.00000 0.00000 -0.00061 -0.00061 2.09977 A28 1.93667 -0.00002 0.00000 -0.00005 -0.00005 1.93662 A29 1.89692 0.00001 0.00000 -0.00037 -0.00037 1.89655 A30 1.93657 -0.00002 0.00000 0.00033 0.00033 1.93691 A31 1.90923 0.00001 0.00000 0.00019 0.00019 1.90942 A32 1.87480 0.00001 0.00000 -0.00020 -0.00020 1.87460 A33 1.90940 0.00001 0.00000 0.00011 0.00011 1.90951 A34 2.11606 -0.00014 0.00000 -0.00030 -0.00033 2.11573 A35 2.08182 0.00003 0.00000 0.00009 0.00010 2.08193 A36 2.08524 0.00011 0.00000 0.00025 0.00026 2.08550 A37 2.05436 0.00005 0.00000 0.00127 0.00121 2.05557 A38 2.11470 -0.00000 0.00000 -0.00058 -0.00055 2.11415 A39 2.11380 -0.00004 0.00000 -0.00059 -0.00056 2.11324 A40 2.11649 -0.00003 0.00000 -0.00011 -0.00013 2.11636 A41 2.08533 0.00006 0.00000 0.00009 0.00010 2.08543 A42 2.08136 -0.00002 0.00000 0.00002 0.00003 2.08139 A43 2.11258 -0.00055 0.00000 -0.00354 -0.00349 2.10909 A44 2.08505 0.00017 0.00000 0.00005 0.00000 2.08505 A45 2.08506 0.00039 0.00000 0.00377 0.00373 2.08879 A46 1.94465 0.00002 0.00000 0.00003 0.00003 1.94469 A47 1.93737 0.00000 0.00000 0.00018 0.00018 1.93755 A48 1.94414 0.00004 0.00000 0.00023 0.00023 1.94437 A49 1.87412 -0.00001 0.00000 -0.00006 -0.00006 1.87406 A50 1.88710 -0.00004 0.00000 -0.00042 -0.00042 1.88668 A51 1.87327 -0.00001 0.00000 0.00001 0.00001 1.87329 D1 3.08407 0.00109 0.00000 0.02603 0.02613 3.11020 D2 0.04294 -0.00110 0.00000 -0.02595 -0.02603 0.01691 D3 -0.04534 0.00110 0.00000 0.02338 0.02347 -0.02186 D4 -3.08647 -0.00108 0.00000 -0.02859 -0.02869 -3.11516 D5 -0.01721 0.00048 0.00000 0.01182 0.01179 -0.00542 D6 3.13620 0.00031 0.00000 0.00801 0.00799 -3.13900 D7 3.11220 0.00046 0.00000 0.01443 0.01442 3.12663 D8 -0.01757 0.00029 0.00000 0.01062 0.01062 -0.00695 D9 1.04719 -0.00378 0.00000 0.00000 0.00001 1.04720 D10 -2.19993 -0.00130 0.00000 0.05496 0.05488 -2.14505 D11 -2.19834 -0.00142 0.00000 0.05431 0.05423 -2.14411 D12 0.83772 0.00105 0.00000 0.10927 0.10911 0.94683 D13 -0.04826 0.00111 0.00000 0.02529 0.02537 -0.02289 D14 3.12716 0.00087 0.00000 0.01552 0.01561 -3.14042 D15 -3.08935 -0.00107 0.00000 -0.02682 -0.02687 -3.11621 D16 0.08607 -0.00131 0.00000 -0.03659 -0.03662 0.04944 D17 3.08558 0.00115 0.00000 0.02490 0.02501 3.11058 D18 -0.04172 0.00118 0.00000 0.02248 0.02258 -0.01915 D19 0.04631 -0.00115 0.00000 -0.02784 -0.02792 0.01838 D20 -3.08099 -0.00113 0.00000 -0.03025 -0.03035 -3.11135 D21 -3.08611 -0.00114 0.00000 -0.02613 -0.02618 -3.11228 D22 0.08422 -0.00138 0.00000 -0.03554 -0.03557 0.04866 D23 -0.04691 0.00116 0.00000 0.02678 0.02686 -0.02005 D24 3.12342 0.00092 0.00000 0.01737 0.01746 3.14089 D25 -0.01983 0.00050 0.00000 0.01286 0.01284 -0.00699 D26 3.13791 0.00034 0.00000 0.00847 0.00845 -3.13682 D27 3.10745 0.00047 0.00000 0.01524 0.01524 3.12269 D28 -0.01799 0.00032 0.00000 0.01085 0.01085 -0.00714 D29 -0.00742 0.00024 0.00000 0.00425 0.00424 -0.00318 D30 -3.14055 -0.00001 0.00000 -0.00025 -0.00025 -3.14081 D31 3.11778 0.00039 0.00000 0.00872 0.00870 3.12648 D32 -0.01536 0.00014 0.00000 0.00421 0.00421 -0.01115 D33 0.00684 -0.00023 0.00000 -0.00533 -0.00532 0.00152 D34 -3.13609 -0.00033 0.00000 -0.00782 -0.00780 3.13930 D35 3.14032 0.00000 0.00000 -0.00101 -0.00102 3.13931 D36 -0.00261 -0.00009 0.00000 -0.00351 -0.00349 -0.00610 D37 3.13905 0.00014 0.00000 0.00615 0.00614 -3.13799 D38 -0.00272 0.00013 0.00000 0.00652 0.00651 0.00379 D39 0.00595 -0.00011 0.00000 0.00162 0.00163 0.00757 D40 -3.13583 -0.00012 0.00000 0.00199 0.00200 -3.13383 D41 0.02097 -0.00050 0.00000 -0.01068 -0.01065 0.01033 D42 3.13373 -0.00027 0.00000 -0.00131 -0.00127 3.13246 D43 -3.11925 -0.00040 0.00000 -0.00812 -0.00811 -3.12735 D44 -0.00649 -0.00017 0.00000 0.00125 0.00127 -0.00522 D45 1.04107 -0.00000 0.00000 0.00015 0.00015 1.04122 D46 3.14114 0.00001 0.00000 0.00012 0.00012 3.14125 D47 -1.04183 0.00002 0.00000 0.00021 0.00021 -1.04162 D48 -2.10070 -0.00001 0.00000 0.00052 0.00052 -2.10018 D49 -0.00064 -0.00000 0.00000 0.00049 0.00049 -0.00015 D50 2.09958 0.00001 0.00000 0.00059 0.00059 2.10017 D51 -0.00458 0.00021 0.00000 0.00401 0.00400 -0.00058 D52 -3.11921 0.00001 0.00000 -0.00007 -0.00007 -3.11928 D53 3.12517 0.00038 0.00000 0.00782 0.00781 3.13298 D54 0.01054 0.00017 0.00000 0.00374 0.00374 0.01428 D55 -0.00077 -0.00021 0.00000 -0.00469 -0.00468 -0.00545 D56 3.13928 -0.00031 0.00000 -0.00653 -0.00651 3.13277 D57 3.11387 0.00000 0.00000 -0.00061 -0.00061 3.11327 D58 -0.02926 -0.00010 0.00000 -0.00245 -0.00244 -0.03170 D59 -0.50416 0.00010 0.00000 0.00229 0.00229 -0.50187 D60 1.58368 0.00011 0.00000 0.00236 0.00235 1.58603 D61 -2.61308 0.00012 0.00000 0.00265 0.00264 -2.61044 D62 2.66532 -0.00012 0.00000 -0.00195 -0.00194 2.66337 D63 -1.53003 -0.00011 0.00000 -0.00189 -0.00188 -1.53191 D64 0.55640 -0.00010 0.00000 -0.00160 -0.00159 0.55480 D65 0.02803 -0.00049 0.00000 -0.01048 -0.01045 0.01759 D66 3.13581 -0.00026 0.00000 -0.00078 -0.00074 3.13507 D67 -3.11202 -0.00039 0.00000 -0.00864 -0.00862 -3.12064 D68 -0.00424 -0.00016 0.00000 0.00106 0.00109 -0.00316 Item Value Threshold Converged? Maximum Force 0.001883 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.123106 0.001800 NO RMS Displacement 0.036337 0.001200 NO Predicted change in Energy=-2.943400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106885 -0.654261 0.117337 2 6 0 0.022140 -0.023210 1.357794 3 6 0 1.292589 -0.092478 2.122149 4 6 0 2.482902 0.404675 1.582061 5 6 0 3.663986 0.373143 2.311392 6 6 0 3.688385 -0.149705 3.607775 7 6 0 2.496086 -0.636437 4.154506 8 6 0 1.318344 -0.602824 3.427259 9 1 0 0.405014 -0.991618 3.862046 10 1 0 2.518233 -1.042704 5.157643 11 6 0 4.933897 -0.205206 4.434162 12 8 0 4.913372 -0.671898 5.557676 13 6 0 6.227473 0.330021 3.851368 14 1 0 6.131898 1.387991 3.593373 15 1 0 7.018120 0.207804 4.588325 16 1 0 6.496504 -0.206384 2.937668 17 1 0 4.566145 0.770659 1.864164 18 1 0 2.477536 0.829396 0.585087 19 6 0 -1.308863 -0.619142 -0.579127 20 6 0 -2.425531 0.039622 -0.062283 21 6 0 -2.295886 0.663027 1.180264 22 6 0 -1.098944 0.625222 1.884330 23 1 0 -1.024953 1.123253 2.844282 24 1 0 -3.143994 1.190160 1.604308 25 6 0 -3.736675 0.052242 -0.806309 26 1 0 -3.583927 -0.021710 -1.884516 27 1 0 -4.366208 -0.791752 -0.506655 28 1 0 -4.299937 0.965495 -0.605453 29 1 0 -1.380933 -1.119860 -1.538834 30 1 0 0.740419 -1.185204 -0.301546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397715 0.000000 3 C 2.508664 1.484276 0.000000 4 C 3.158126 2.507734 1.398464 0.000000 5 C 4.482064 3.785430 2.424075 1.388480 0.000000 6 C 5.180908 4.303459 2.819610 2.421578 1.398061 7 C 4.803594 3.783920 2.423794 2.775169 2.404228 8 C 3.604096 2.509738 1.401582 2.403332 2.774834 9 H 3.794561 2.712135 2.150229 3.386086 3.858497 10 H 5.696211 4.659259 3.408718 3.857582 3.379130 11 C 6.651775 5.798493 4.314770 3.809700 2.540338 12 O 7.402741 6.479502 5.024803 4.782437 3.632002 13 C 7.418618 6.696927 5.246121 4.379171 2.990795 14 H 7.428057 6.657210 5.270219 4.281058 2.960403 15 H 8.455684 7.709308 6.241306 5.444684 4.057336 16 H 7.194415 6.666854 5.268660 4.280194 2.958248 17 H 5.188353 4.640540 3.395251 2.133876 1.082554 18 H 3.016498 2.711638 2.148607 1.083686 2.143819 19 C 1.389621 2.424535 3.787059 4.482903 5.836862 20 C 2.426902 2.830488 4.314348 5.189397 6.544293 21 C 2.767090 2.423981 3.786170 4.802604 6.073183 22 C 2.396565 1.398047 2.508203 3.601337 4.788677 23 H 3.382105 2.149518 2.714862 3.796657 4.778366 24 H 3.851883 3.399623 4.647212 5.681500 6.893190 25 C 3.811514 4.337940 5.821537 6.671706 8.036965 26 H 4.061694 4.849360 6.311796 7.000384 8.384139 27 H 4.306983 4.829538 6.278660 7.259786 8.589667 28 H 4.552771 4.848941 6.311534 7.148891 8.501937 29 H 2.140767 3.400252 4.648228 5.195519 6.519548 30 H 1.084107 2.149318 2.715370 3.018598 4.219375 6 7 8 9 10 6 C 0.000000 7 C 1.399071 0.000000 8 C 2.419710 1.384591 0.000000 9 H 3.399117 2.141091 1.083685 0.000000 10 H 2.137473 1.082509 2.151152 2.479290 0.000000 11 C 1.495760 2.491403 3.774145 4.632121 2.657115 12 O 2.361227 2.795248 4.179434 4.827285 2.456463 13 C 2.595466 3.866417 5.014939 5.970584 4.165235 14 H 2.887122 4.199084 5.211645 6.207409 4.627504 15 H 3.489474 4.620577 5.873043 6.760124 4.704984 16 H 2.887523 4.203449 5.216340 6.211064 4.631885 17 H 2.158173 3.392747 3.857192 4.940866 4.281265 18 H 3.400211 3.858726 3.387171 4.283678 4.941122 19 C 6.536284 6.073320 4.790993 4.774948 6.909168 20 C 7.133382 6.516186 5.158124 4.947301 7.270479 21 C 6.508828 5.787721 4.440048 4.150260 6.473392 22 C 5.146775 4.435057 3.119618 2.964358 5.155631 23 H 4.941548 4.148604 2.968206 2.748331 4.753649 24 H 7.245034 6.453717 5.142996 4.738458 7.047885 25 C 8.640395 7.995703 6.626117 6.327461 8.711573 26 H 9.114173 8.591521 7.251545 7.062247 9.373942 27 H 9.067372 8.297086 6.915600 6.472252 8.918676 28 H 9.099904 8.450404 7.091367 6.776828 9.150606 29 H 7.288811 6.905005 5.675871 5.689952 7.749339 30 H 5.004553 4.820779 3.818004 4.181563 5.743141 11 12 13 14 15 11 C 0.000000 12 O 1.216761 0.000000 13 C 1.516396 2.375330 0.000000 14 H 2.163425 3.096197 1.093159 0.000000 15 H 2.130336 2.478605 1.087734 1.779933 0.000000 16 H 2.163616 3.096361 1.093141 1.762079 1.779973 17 H 2.773526 3.980398 2.627385 2.413058 3.708105 18 H 4.681826 5.737057 4.997999 4.766149 6.085162 19 C 8.017260 8.739528 8.793552 8.763747 9.834889 20 C 8.627812 9.270906 9.501340 9.402739 10.528009 21 C 7.975678 8.539155 8.938307 8.796375 9.928384 22 C 6.602002 7.164073 7.591625 7.469118 8.565778 23 H 6.308757 6.771172 7.364857 7.200815 8.280746 24 H 8.672222 9.166107 9.675407 9.488819 10.636632 25 C 10.134477 10.763270 11.002516 10.887156 12.032950 26 H 10.607200 11.314285 11.370472 11.242410 12.423918 27 H 10.547401 11.086076 11.509858 11.479188 12.512429 28 H 10.584515 11.204922 11.449605 11.253081 12.475891 29 H 8.740158 9.496283 9.436327 9.437770 10.480881 30 H 6.400983 7.211622 7.046301 7.131604 8.078418 16 17 18 19 20 16 H 0.000000 17 H 2.415225 0.000000 18 H 4.770701 2.449852 0.000000 19 C 8.570996 6.512829 4.217876 0.000000 20 C 9.416099 7.288974 5.008282 1.395724 0.000000 21 C 9.008355 6.896867 4.813260 2.390320 1.396196 22 C 7.713101 5.666992 3.810634 2.767875 2.427357 23 H 7.638650 5.687295 4.178246 3.851789 3.403526 24 H 9.831957 7.725914 5.724558 3.377672 2.148826 25 C 10.899642 8.751249 6.415323 2.529158 1.507592 26 H 11.175985 9.005782 6.600352 2.690145 2.160133 27 H 11.410720 9.372772 7.117363 3.063072 2.157517 28 H 11.423229 9.205671 6.882591 3.385010 2.160017 29 H 9.106455 7.107896 4.816474 1.084873 2.148438 30 H 6.677058 4.811639 2.803980 2.144070 3.403041 21 22 23 24 25 21 C 0.000000 22 C 1.389175 0.000000 23 H 2.143836 1.083982 0.000000 24 H 1.084882 2.140045 2.456083 0.000000 25 C 2.528913 3.811229 4.671971 2.730788 0.000000 26 H 3.394229 4.560467 5.497346 3.719417 1.091481 27 H 3.041104 4.289480 5.104901 3.142921 1.094729 28 H 2.701202 4.069541 4.759315 2.503942 1.091622 29 H 3.377768 3.852646 4.936596 4.280645 2.731288 30 H 3.851087 3.382153 4.282726 4.935919 4.672305 26 27 28 29 30 26 H 0.000000 27 H 1.761655 0.000000 28 H 1.767271 1.761270 0.000000 29 H 2.485681 3.175676 3.706817 0.000000 30 H 4.749682 5.125868 5.488448 2.456682 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2327761 0.2003044 0.1908860 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1848272031 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.05D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.37D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.004026 0.003620 0.005264 Rot= 0.999999 -0.001491 -0.000511 -0.000197 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457797626 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0043 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 0.000901889 0.002295491 -0.001221409 2 6 -0.001348027 -0.005192320 0.001313355 3 6 -0.000210229 0.005414321 0.001292259 4 6 0.000344062 -0.002478587 -0.001165077 5 6 0.000072975 -0.000084191 0.000157661 6 6 -0.000284429 0.000194849 -0.000429097 7 6 -0.000102897 -0.000137996 -0.000009550 8 6 0.000059121 -0.000245298 -0.000184863 9 1 0.000021433 0.000021219 0.000035620 10 1 0.000040531 0.000063973 0.000005270 11 6 0.000330203 -0.000201866 0.000635481 12 8 -0.000011576 0.000148005 -0.000355389 13 6 -0.000047966 0.000003965 -0.000059250 14 1 -0.000010766 -0.000024923 0.000014431 15 1 0.000036668 0.000005168 0.000001855 16 1 -0.000013915 0.000001672 0.000036960 17 1 -0.000022010 -0.000039498 -0.000009511 18 1 0.000006648 -0.000011888 0.000041611 19 6 0.000054794 -0.000043115 0.000032432 20 6 0.000038956 -0.000032330 0.000056425 21 6 -0.000012793 0.000061536 0.000007143 22 6 0.000249714 0.000195966 -0.000144244 23 1 -0.000036756 0.000011689 -0.000028064 24 1 -0.000006180 -0.000044248 -0.000014934 25 6 -0.000055359 -0.000010977 -0.000008295 26 1 0.000003586 0.000001099 0.000004014 27 1 0.000023362 0.000025093 -0.000003972 28 1 0.000003807 -0.000000661 0.000004269 29 1 0.000009659 0.000070051 -0.000001747 30 1 -0.000034507 0.000033803 -0.000003382 ------------------------------------------------------------------- Cartesian Forces: Max 0.005414321 RMS 0.000931367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002576286 RMS 0.000335327 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 6 out of 31 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= -3.33D-04 DEPred=-2.94D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.3993D+00 5.3342D-01 Trust test= 1.13D+00 RLast= 1.78D-01 DXMaxT set to 8.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00144 0.00440 0.01424 0.01610 Eigenvalues --- 0.01742 0.01861 0.01935 0.02077 0.02142 Eigenvalues --- 0.02150 0.02163 0.02183 0.02189 0.02207 Eigenvalues --- 0.02213 0.02244 0.02379 0.02386 0.02573 Eigenvalues --- 0.02633 0.03556 0.06782 0.07006 0.07163 Eigenvalues --- 0.07166 0.12766 0.14861 0.14922 0.15636 Eigenvalues --- 0.15943 0.15997 0.15999 0.16001 0.16011 Eigenvalues --- 0.16021 0.16032 0.16077 0.16112 0.16251 Eigenvalues --- 0.20672 0.21852 0.22084 0.22387 0.22983 Eigenvalues --- 0.23281 0.24071 0.24329 0.24921 0.25397 Eigenvalues --- 0.26206 0.26802 0.31071 0.31727 0.32140 Eigenvalues --- 0.34001 0.34212 0.34329 0.34435 0.34517 Eigenvalues --- 0.34690 0.35075 0.35372 0.35404 0.35587 Eigenvalues --- 0.35594 0.35691 0.35718 0.35866 0.36323 Eigenvalues --- 0.41967 0.42272 0.42900 0.44272 0.44904 Eigenvalues --- 0.45381 0.45661 0.45877 0.47305 0.47655 Eigenvalues --- 0.48032 0.50913 0.921591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.79975168D-06 EMin= 3.72697059D-05 Quartic linear search produced a step of 0.11431. Iteration 1 RMS(Cart)= 0.00899388 RMS(Int)= 0.00010112 Iteration 2 RMS(Cart)= 0.00010669 RMS(Int)= 0.00001160 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001160 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000177 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64130 -0.00009 -0.00039 0.00034 -0.00005 2.64125 R2 2.62600 -0.00007 0.00015 -0.00052 -0.00037 2.62563 R3 2.04867 -0.00004 -0.00000 -0.00009 -0.00010 2.04857 R4 2.80487 0.00006 0.00054 -0.00012 0.00043 2.80530 R5 2.64193 -0.00012 -0.00030 -0.00047 -0.00077 2.64115 R6 2.64271 -0.00014 -0.00034 -0.00012 -0.00045 2.64226 R7 2.64861 -0.00008 -0.00031 -0.00006 -0.00037 2.64823 R8 2.62385 0.00005 0.00010 0.00010 0.00020 2.62405 R9 2.04787 -0.00004 0.00002 -0.00012 -0.00011 2.04776 R10 2.64195 -0.00015 0.00011 -0.00043 -0.00033 2.64163 R11 2.04573 -0.00003 -0.00003 -0.00005 -0.00008 2.04565 R12 2.64386 0.00003 0.00003 -0.00005 -0.00003 2.64383 R13 2.82658 0.00039 -0.00008 0.00132 0.00124 2.82782 R14 2.61650 -0.00007 0.00014 -0.00012 0.00003 2.61652 R15 2.04565 -0.00002 -0.00001 -0.00003 -0.00004 2.04561 R16 2.04787 -0.00001 0.00002 -0.00003 -0.00002 2.04785 R17 2.29934 -0.00038 0.00002 -0.00047 -0.00046 2.29889 R18 2.86557 -0.00003 -0.00004 -0.00007 -0.00012 2.86546 R19 2.06577 -0.00003 -0.00002 -0.00005 -0.00007 2.06570 R20 2.05552 0.00003 -0.00001 0.00008 0.00007 2.05559 R21 2.06574 -0.00004 -0.00002 -0.00007 -0.00009 2.06565 R22 2.63754 0.00000 0.00001 0.00038 0.00039 2.63792 R23 2.05011 -0.00003 -0.00005 0.00000 -0.00005 2.05007 R24 2.63843 -0.00004 0.00004 -0.00053 -0.00050 2.63793 R25 2.84894 0.00002 0.00004 0.00004 0.00008 2.84901 R26 2.62516 -0.00002 0.00011 0.00033 0.00044 2.62560 R27 2.05013 -0.00002 -0.00002 -0.00007 -0.00009 2.05004 R28 2.04843 -0.00002 0.00001 -0.00006 -0.00005 2.04838 R29 2.06260 -0.00000 -0.00005 0.00021 0.00016 2.06276 R30 2.06874 -0.00003 -0.00005 -0.00003 -0.00009 2.06865 R31 2.06287 -0.00000 -0.00004 -0.00014 -0.00018 2.06269 A1 2.10975 -0.00004 -0.00038 0.00006 -0.00031 2.10944 A2 2.08505 0.00003 -0.00006 0.00013 0.00007 2.08511 A3 2.08835 0.00001 0.00044 -0.00019 0.00025 2.08860 A4 2.11177 0.00002 -0.00009 0.00008 -0.00007 2.11171 A5 2.05967 0.00009 0.00077 -0.00019 0.00054 2.06021 A6 2.11072 -0.00006 -0.00029 0.00014 -0.00021 2.11051 A7 2.10955 -0.00006 -0.00008 -0.00019 -0.00033 2.10922 A8 2.10859 0.00002 -0.00032 0.00043 0.00005 2.10864 A9 2.06397 0.00009 0.00081 -0.00021 0.00056 2.06453 A10 2.10957 -0.00004 -0.00038 0.00012 -0.00026 2.10932 A11 2.08336 0.00002 -0.00007 0.00016 0.00008 2.08344 A12 2.09019 0.00001 0.00046 -0.00027 0.00019 2.09038 A13 2.10646 -0.00002 -0.00008 -0.00003 -0.00011 2.10635 A14 2.07549 -0.00000 0.00007 -0.00007 0.00001 2.07550 A15 2.10118 0.00002 0.00001 0.00010 0.00011 2.10128 A16 2.06871 0.00003 0.00021 0.00001 0.00021 2.06892 A17 2.14208 0.00007 -0.00017 0.00040 0.00024 2.14232 A18 2.07238 -0.00010 -0.00004 -0.00042 -0.00045 2.07193 A19 2.10737 -0.00001 -0.00007 0.00000 -0.00007 2.10729 A20 2.06605 -0.00005 0.00006 -0.00031 -0.00025 2.06581 A21 2.10976 0.00006 0.00001 0.00031 0.00032 2.11008 A22 2.11013 -0.00004 -0.00039 0.00009 -0.00029 2.10983 A23 2.08145 0.00006 -0.00003 0.00033 0.00029 2.08174 A24 2.09145 -0.00002 0.00044 -0.00042 0.00002 2.09147 A25 2.10637 0.00001 -0.00001 0.00000 -0.00001 2.10636 A26 2.07705 -0.00007 0.00008 -0.00045 -0.00037 2.07668 A27 2.09977 0.00006 -0.00007 0.00045 0.00038 2.10015 A28 1.93662 -0.00003 -0.00001 -0.00018 -0.00019 1.93643 A29 1.89655 0.00004 -0.00004 0.00036 0.00032 1.89687 A30 1.93691 -0.00002 0.00004 -0.00017 -0.00013 1.93678 A31 1.90942 -0.00001 0.00002 -0.00005 -0.00003 1.90940 A32 1.87460 0.00002 -0.00002 0.00010 0.00007 1.87468 A33 1.90951 -0.00001 0.00001 -0.00006 -0.00005 1.90946 A34 2.11573 -0.00000 -0.00004 0.00004 0.00000 2.11573 A35 2.08193 0.00001 0.00001 0.00010 0.00011 2.08204 A36 2.08550 -0.00001 0.00003 -0.00014 -0.00011 2.08539 A37 2.05557 0.00002 0.00014 -0.00003 0.00010 2.05567 A38 2.11415 0.00002 -0.00006 -0.00055 -0.00061 2.11354 A39 2.11324 -0.00003 -0.00006 0.00058 0.00052 2.11376 A40 2.11636 -0.00003 -0.00001 -0.00009 -0.00011 2.11626 A41 2.08543 -0.00001 0.00001 -0.00010 -0.00009 2.08534 A42 2.08139 0.00004 0.00000 0.00019 0.00019 2.08158 A43 2.10909 -0.00002 -0.00040 0.00022 -0.00018 2.10891 A44 2.08505 0.00006 0.00000 0.00035 0.00035 2.08540 A45 2.08879 -0.00003 0.00043 -0.00057 -0.00015 2.08865 A46 1.94469 -0.00000 0.00000 -0.00004 -0.00003 1.94466 A47 1.93755 -0.00001 0.00002 -0.00009 -0.00007 1.93748 A48 1.94437 -0.00001 0.00003 -0.00000 0.00003 1.94440 A49 1.87406 0.00001 -0.00001 -0.00039 -0.00040 1.87366 A50 1.88668 0.00001 -0.00005 0.00010 0.00005 1.88673 A51 1.87329 0.00000 0.00000 0.00042 0.00042 1.87371 D1 3.11020 0.00059 0.00299 0.00130 0.00430 3.11450 D2 0.01691 -0.00049 -0.00298 0.00068 -0.00231 0.01460 D3 -0.02186 0.00063 0.00268 0.00092 0.00361 -0.01825 D4 -3.11516 -0.00045 -0.00328 0.00029 -0.00300 -3.11815 D5 -0.00542 0.00019 0.00135 -0.00110 0.00024 -0.00518 D6 -3.13900 0.00010 0.00091 -0.00193 -0.00102 -3.14001 D7 3.12663 0.00015 0.00165 -0.00072 0.00093 3.12756 D8 -0.00695 0.00006 0.00121 -0.00154 -0.00033 -0.00728 D9 1.04720 -0.00258 0.00000 0.00000 -0.00000 1.04720 D10 -2.14505 -0.00145 0.00627 0.00067 0.00693 -2.13812 D11 -2.14411 -0.00146 0.00620 0.00064 0.00682 -2.13728 D12 0.94683 -0.00033 0.01247 0.00131 0.01376 0.96058 D13 -0.02289 0.00051 0.00290 0.00017 0.00308 -0.01980 D14 -3.14042 0.00043 0.00178 0.00023 0.00203 -3.13839 D15 -3.11621 -0.00057 -0.00307 -0.00045 -0.00353 -3.11974 D16 0.04944 -0.00065 -0.00419 -0.00039 -0.00459 0.04486 D17 3.11058 0.00062 0.00286 0.00228 0.00515 3.11573 D18 -0.01915 0.00066 0.00258 0.00182 0.00441 -0.01473 D19 0.01838 -0.00048 -0.00319 0.00160 -0.00160 0.01679 D20 -3.11135 -0.00044 -0.00347 0.00115 -0.00234 -3.11368 D21 -3.11228 -0.00060 -0.00299 -0.00138 -0.00438 -3.11666 D22 0.04866 -0.00068 -0.00407 -0.00143 -0.00550 0.04316 D23 -0.02005 0.00050 0.00307 -0.00073 0.00235 -0.01770 D24 3.14089 0.00041 0.00200 -0.00077 0.00124 -3.14106 D25 -0.00699 0.00018 0.00147 -0.00152 -0.00006 -0.00705 D26 -3.13682 0.00011 0.00097 -0.00169 -0.00073 -3.13755 D27 3.12269 0.00014 0.00174 -0.00106 0.00068 3.12337 D28 -0.00714 0.00007 0.00124 -0.00123 0.00001 -0.00713 D29 -0.00318 0.00011 0.00048 0.00052 0.00100 -0.00218 D30 -3.14081 -0.00000 -0.00003 0.00030 0.00028 -3.14053 D31 3.12648 0.00018 0.00099 0.00068 0.00168 3.12815 D32 -0.01115 0.00007 0.00048 0.00047 0.00095 -0.01020 D33 0.00152 -0.00009 -0.00061 0.00036 -0.00025 0.00127 D34 3.13930 -0.00014 -0.00089 0.00079 -0.00010 3.13920 D35 3.13931 0.00002 -0.00012 0.00057 0.00045 3.13976 D36 -0.00610 -0.00003 -0.00040 0.00100 0.00060 -0.00550 D37 -3.13799 0.00005 0.00070 -0.00155 -0.00085 -3.13885 D38 0.00379 0.00005 0.00074 -0.00159 -0.00085 0.00294 D39 0.00757 -0.00006 0.00019 -0.00177 -0.00158 0.00599 D40 -3.13383 -0.00006 0.00023 -0.00181 -0.00158 -3.13541 D41 0.01033 -0.00022 -0.00122 -0.00024 -0.00146 0.00887 D42 3.13246 -0.00013 -0.00014 -0.00019 -0.00033 3.13213 D43 -3.12735 -0.00017 -0.00093 -0.00069 -0.00161 -3.12896 D44 -0.00522 -0.00008 0.00015 -0.00063 -0.00049 -0.00570 D45 1.04122 -0.00001 0.00002 0.00000 0.00002 1.04125 D46 3.14125 -0.00000 0.00001 0.00006 0.00008 3.14133 D47 -1.04162 0.00000 0.00002 0.00012 0.00014 -1.04148 D48 -2.10018 -0.00001 0.00006 -0.00004 0.00002 -2.10016 D49 -0.00015 -0.00000 0.00006 0.00002 0.00008 -0.00007 D50 2.10017 0.00000 0.00007 0.00007 0.00014 2.10031 D51 -0.00058 0.00010 0.00046 0.00064 0.00110 0.00051 D52 -3.11928 0.00001 -0.00001 0.00027 0.00026 -3.11902 D53 3.13298 0.00019 0.00089 0.00147 0.00236 3.13534 D54 0.01428 0.00009 0.00043 0.00110 0.00152 0.01580 D55 -0.00545 -0.00008 -0.00053 0.00022 -0.00032 -0.00576 D56 3.13277 -0.00014 -0.00074 0.00020 -0.00054 3.13223 D57 3.11327 0.00001 -0.00007 0.00057 0.00050 3.11377 D58 -0.03170 -0.00005 -0.00028 0.00056 0.00028 -0.03142 D59 -0.50187 0.00005 0.00026 -0.03183 -0.03157 -0.53344 D60 1.58603 0.00005 0.00027 -0.03240 -0.03213 1.55389 D61 -2.61044 0.00005 0.00030 -0.03193 -0.03163 -2.64207 D62 2.66337 -0.00005 -0.00022 -0.03220 -0.03242 2.63095 D63 -1.53191 -0.00005 -0.00022 -0.03278 -0.03299 -1.56490 D64 0.55480 -0.00005 -0.00018 -0.03231 -0.03249 0.52232 D65 0.01759 -0.00023 -0.00119 -0.00062 -0.00181 0.01577 D66 3.13507 -0.00015 -0.00008 -0.00067 -0.00075 3.13432 D67 -3.12064 -0.00017 -0.00099 -0.00061 -0.00159 -3.12223 D68 -0.00316 -0.00009 0.00012 -0.00065 -0.00052 -0.00368 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.051306 0.001800 NO RMS Displacement 0.009001 0.001200 NO Predicted change in Energy=-6.161073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108285 -0.659374 0.123514 2 6 0 0.019488 -0.024499 1.362118 3 6 0 1.290186 -0.089414 2.126877 4 6 0 2.479269 0.408222 1.585146 5 6 0 3.661761 0.375300 2.312332 6 6 0 3.688214 -0.149366 3.607754 7 6 0 2.497097 -0.637670 4.155622 8 6 0 1.318193 -0.603500 3.430261 9 1 0 0.405815 -0.993783 3.865693 10 1 0 2.521342 -1.045371 5.158105 11 6 0 4.935421 -0.206345 4.432672 12 8 0 4.916203 -0.673823 5.555619 13 6 0 6.228179 0.328629 3.847993 14 1 0 6.132492 1.386801 3.591020 15 1 0 7.020338 0.205554 4.583237 16 1 0 6.495120 -0.207220 2.933411 17 1 0 4.563324 0.772600 1.863810 18 1 0 2.472152 0.833729 0.588578 19 6 0 -1.308747 -0.623823 -0.575149 20 6 0 -2.424955 0.039434 -0.062520 21 6 0 -2.295854 0.667857 1.177257 22 6 0 -1.099805 0.630428 1.883313 23 1 0 -1.026009 1.133073 2.840842 24 1 0 -3.143399 1.198819 1.597514 25 6 0 -3.734474 0.051800 -0.809491 26 1 0 -3.578210 0.005440 -1.888819 27 1 0 -4.352783 -0.807828 -0.531885 28 1 0 -4.310622 0.952184 -0.588593 29 1 0 -1.380031 -1.126617 -1.533801 30 1 0 0.738887 -1.192921 -0.292181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397688 0.000000 3 C 2.508792 1.484501 0.000000 4 C 3.157778 2.507491 1.398225 0.000000 5 C 4.480482 3.785353 2.423782 1.388587 0.000000 6 C 5.178169 4.303257 2.819065 2.421445 1.397888 7 C 4.800664 3.783938 2.423432 2.775167 2.404218 8 C 3.601741 2.509799 1.401385 2.403358 2.774910 9 H 3.792101 2.712314 2.150226 3.386107 3.858561 10 H 5.693069 4.659503 3.408510 3.857556 3.378946 11 C 6.649289 5.798946 4.314870 3.810352 2.540937 12 O 7.399558 6.479575 5.024521 4.782691 3.632243 13 C 7.416109 6.697173 5.246025 4.379628 2.991143 14 H 7.426825 6.657972 5.269806 4.281027 2.960184 15 H 8.453076 7.709762 6.241423 5.445268 4.057815 16 H 7.190614 6.666045 5.268370 4.280614 2.958546 17 H 5.186820 4.640421 3.394953 2.133943 1.082513 18 H 3.017332 2.711177 2.148395 1.083630 2.143982 19 C 1.389426 2.424129 3.786950 4.481189 5.834531 20 C 2.426912 2.830014 4.314201 5.186734 6.542235 21 C 2.767196 2.423703 3.786148 4.799539 6.071833 22 C 2.396580 1.397638 2.507898 3.598339 4.787656 23 H 3.382153 2.149340 2.714587 3.793304 4.777942 24 H 3.851944 3.399378 4.647197 5.677992 6.891977 25 C 3.811235 4.337504 5.821461 6.668727 8.034595 26 H 4.065936 4.849012 6.311584 6.994548 8.378761 27 H 4.297365 4.828830 6.279190 7.255172 8.586168 28 H 4.556737 4.848612 6.310923 7.150080 8.503355 29 H 2.140641 3.399950 4.648269 5.194011 6.516760 30 H 1.084055 2.149291 2.715419 3.019427 4.217345 6 7 8 9 10 6 C 0.000000 7 C 1.399056 0.000000 8 C 2.419657 1.384605 0.000000 9 H 3.399075 2.141106 1.083676 0.000000 10 H 2.137288 1.082488 2.151339 2.479605 0.000000 11 C 1.496417 2.491631 3.774507 4.632371 2.656689 12 O 2.361608 2.795241 4.179446 4.827196 2.455896 13 C 2.595693 3.866438 5.015110 5.970679 4.164722 14 H 2.886969 4.199209 5.211969 6.207854 4.627269 15 H 3.490070 4.620995 5.873532 6.760562 4.704918 16 H 2.887354 4.202770 5.215791 6.210271 4.630624 17 H 2.158050 3.392720 3.857239 4.940903 4.281014 18 H 3.400104 3.858684 3.387095 4.283577 4.941054 19 C 6.533866 6.071642 4.790046 4.774691 6.907784 20 C 7.132838 6.517498 5.159849 4.950924 7.273072 21 C 6.510317 5.792015 4.444515 4.157854 6.479789 22 C 5.148485 4.439500 3.124474 2.972336 5.161905 23 H 4.945372 4.156495 2.976304 2.761151 4.764349 24 H 7.247731 6.460016 5.149089 4.748585 7.057158 25 C 8.639954 7.997511 6.628300 6.331870 8.714999 26 H 9.112474 8.594080 7.255218 7.070029 9.379119 27 H 9.067955 8.301959 6.921005 6.482092 8.926701 28 H 9.099676 8.448683 7.089069 6.772903 9.148250 29 H 7.285444 6.902225 5.674149 5.688710 7.746542 30 H 4.999702 4.814826 3.813081 4.175944 5.736247 11 12 13 14 15 11 C 0.000000 12 O 1.216518 0.000000 13 C 1.516334 2.375327 0.000000 14 H 2.163208 3.095994 1.093123 0.000000 15 H 2.130542 2.479156 1.087772 1.779918 0.000000 16 H 2.163433 3.096235 1.093092 1.762058 1.779933 17 H 2.774137 3.980718 2.627895 2.413045 3.708604 18 H 4.682575 5.737386 4.998665 4.766407 6.085877 19 C 8.015123 8.737209 8.790712 8.761941 9.832115 20 C 8.627995 9.271722 9.500130 9.401790 10.527308 21 C 7.978301 8.543063 8.939074 8.796599 9.930048 22 C 6.604799 7.167932 7.592786 7.469570 8.567778 23 H 6.314002 6.778257 7.367818 7.202173 8.284923 24 H 8.676402 9.172272 9.677209 9.489550 10.639674 25 C 10.134791 10.764542 11.001057 10.885943 12.032088 26 H 10.606037 11.315304 11.365770 11.235414 12.420015 27 H 10.548902 11.090075 11.507894 11.478490 12.511566 28 H 10.585112 11.203996 11.451569 11.256851 12.477818 29 H 8.736740 9.492495 9.432195 9.434991 10.476594 30 H 6.395973 7.205289 7.041909 7.129179 8.073541 16 17 18 19 20 16 H 0.000000 17 H 2.415767 0.000000 18 H 4.771383 2.450093 0.000000 19 C 8.566440 6.509972 4.215912 0.000000 20 C 9.412979 7.285899 5.003647 1.395929 0.000000 21 C 9.007278 6.894247 4.807071 2.390344 1.395933 22 C 7.712797 5.664946 3.804806 2.767823 2.427255 23 H 7.640180 5.685524 4.171263 3.851704 3.403323 24 H 9.831715 7.723092 5.717137 3.377638 2.148499 25 C 10.895917 8.747545 6.410009 2.528939 1.507634 26 H 11.170099 8.997518 6.590177 2.696694 2.160213 27 H 11.403772 9.366646 7.108437 3.049899 2.157470 28 H 11.424220 9.208336 6.885186 3.390461 2.160001 29 H 9.100510 7.104523 4.815263 1.084848 2.148536 30 H 6.671602 4.810186 2.808426 2.144004 3.403137 21 22 23 24 25 21 C 0.000000 22 C 1.389406 0.000000 23 H 2.143932 1.083955 0.000000 24 H 1.084837 2.140333 2.456324 0.000000 25 C 2.529095 3.811494 4.672244 2.731061 0.000000 26 H 3.388814 4.556543 5.491355 3.710490 1.091567 27 H 3.054467 4.299259 5.119551 3.166004 1.094683 28 H 2.694134 4.064873 4.752097 2.490442 1.091528 29 H 3.377677 3.852584 4.936500 4.280450 2.730695 30 H 3.851155 3.382036 4.282633 4.935941 4.672034 26 27 28 29 30 26 H 0.000000 27 H 1.761431 0.000000 28 H 1.767298 1.761430 0.000000 29 H 2.497915 3.153207 3.715265 0.000000 30 H 4.756327 5.111835 5.494259 2.456793 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2328762 0.2002729 0.1909303 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1944337441 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.06D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.38D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000805 -0.001178 0.001300 Rot= 1.000000 0.000243 -0.000070 0.000155 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457804229 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0043 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 0.000823588 0.002190538 -0.001218429 2 6 -0.001007633 -0.004518592 0.001304664 3 6 -0.000351884 0.004703001 0.000974382 4 6 0.000485807 -0.002379236 -0.001061315 5 6 0.000033067 -0.000016719 0.000076860 6 6 -0.000074449 0.000084737 -0.000171897 7 6 -0.000081636 -0.000061647 0.000010504 8 6 0.000069776 -0.000068557 0.000009768 9 1 0.000005443 0.000010401 0.000012071 10 1 0.000018567 0.000022183 0.000007491 11 6 0.000114135 -0.000082789 0.000224112 12 8 -0.000012239 0.000051558 -0.000124304 13 6 -0.000017022 0.000007910 -0.000020251 14 1 -0.000002760 -0.000004902 0.000002690 15 1 0.000009413 0.000002089 -0.000000485 16 1 -0.000006377 -0.000005985 0.000006507 17 1 0.000000349 -0.000002540 -0.000008921 18 1 0.000012588 0.000002940 0.000014489 19 6 -0.000007067 -0.000016195 0.000019433 20 6 0.000037626 -0.000023736 -0.000032133 21 6 0.000008224 0.000043575 0.000055343 22 6 -0.000015800 0.000050993 -0.000054791 23 1 -0.000010930 0.000007839 -0.000005919 24 1 -0.000004144 -0.000013821 -0.000006421 25 6 -0.000022370 -0.000002711 -0.000001346 26 1 0.000000594 -0.000000038 -0.000000883 27 1 0.000004485 0.000003196 -0.000000290 28 1 0.000004989 0.000001003 0.000002874 29 1 0.000001480 0.000008997 -0.000005599 30 1 -0.000015819 0.000006509 -0.000008203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004703001 RMS 0.000819810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002434532 RMS 0.000311736 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 6 out of 31 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= -6.60D-06 DEPred=-6.16D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.22D-02 DXNew= 1.3993D+00 2.4658D-01 Trust test= 1.07D+00 RLast= 8.22D-02 DXMaxT set to 8.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00004 0.00144 0.00438 0.01416 0.01615 Eigenvalues --- 0.01737 0.01857 0.01936 0.02070 0.02142 Eigenvalues --- 0.02151 0.02156 0.02184 0.02188 0.02206 Eigenvalues --- 0.02212 0.02242 0.02379 0.02385 0.02572 Eigenvalues --- 0.02628 0.03556 0.06781 0.07007 0.07163 Eigenvalues --- 0.07167 0.12763 0.14826 0.14922 0.15644 Eigenvalues --- 0.15894 0.15997 0.15998 0.16000 0.16004 Eigenvalues --- 0.16019 0.16033 0.16046 0.16113 0.16240 Eigenvalues --- 0.20448 0.21872 0.22067 0.22369 0.22983 Eigenvalues --- 0.23305 0.24072 0.24231 0.24930 0.25397 Eigenvalues --- 0.26207 0.26796 0.31053 0.31646 0.31752 Eigenvalues --- 0.33989 0.34210 0.34321 0.34427 0.34517 Eigenvalues --- 0.34690 0.35072 0.35369 0.35405 0.35587 Eigenvalues --- 0.35594 0.35688 0.35723 0.35872 0.36263 Eigenvalues --- 0.41962 0.42275 0.42899 0.44238 0.44858 Eigenvalues --- 0.45402 0.45661 0.45874 0.47479 0.47861 Eigenvalues --- 0.48033 0.50882 0.915101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.67D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41323 0.41244 0.40655 0.40590 0.40576 D62 A39 A38 A49 A51 1 0.40511 -0.00739 0.00735 0.00556 -0.00530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.78246163D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40091 -0.40091 Iteration 1 RMS(Cart)= 0.00365161 RMS(Int)= 0.00001981 Iteration 2 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64125 0.00001 -0.00002 0.00013 0.00011 2.64136 R2 2.62563 -0.00001 -0.00015 0.00001 -0.00014 2.62549 R3 2.04857 -0.00001 -0.00004 0.00001 -0.00002 2.04854 R4 2.80530 0.00005 0.00017 -0.00000 0.00017 2.80547 R5 2.64115 0.00003 -0.00031 0.00021 -0.00010 2.64106 R6 2.64226 -0.00000 -0.00018 0.00014 -0.00004 2.64222 R7 2.64823 0.00004 -0.00015 0.00020 0.00005 2.64828 R8 2.62405 0.00003 0.00008 0.00002 0.00010 2.62415 R9 2.04776 -0.00001 -0.00004 0.00002 -0.00003 2.04774 R10 2.64163 -0.00006 -0.00013 -0.00005 -0.00018 2.64144 R11 2.04565 0.00000 -0.00003 0.00004 0.00001 2.04567 R12 2.64383 0.00004 -0.00001 0.00008 0.00007 2.64390 R13 2.82782 0.00012 0.00050 -0.00000 0.00050 2.82831 R14 2.61652 -0.00004 0.00001 -0.00008 -0.00007 2.61646 R15 2.04561 -0.00000 -0.00002 0.00002 -0.00000 2.04560 R16 2.04785 -0.00000 -0.00001 0.00001 0.00001 2.04786 R17 2.29889 -0.00013 -0.00018 -0.00002 -0.00020 2.29869 R18 2.86546 -0.00001 -0.00005 -0.00000 -0.00005 2.86541 R19 2.06570 -0.00000 -0.00003 0.00001 -0.00002 2.06568 R20 2.05559 0.00001 0.00003 -0.00001 0.00002 2.05561 R21 2.06565 -0.00000 -0.00004 0.00003 -0.00001 2.06564 R22 2.63792 -0.00001 0.00016 -0.00005 0.00010 2.63803 R23 2.05007 0.00000 -0.00002 0.00004 0.00002 2.05008 R24 2.63793 0.00003 -0.00020 0.00012 -0.00008 2.63785 R25 2.84901 0.00001 0.00003 0.00001 0.00004 2.84905 R26 2.62560 -0.00003 0.00018 -0.00007 0.00011 2.62570 R27 2.05004 -0.00001 -0.00003 0.00000 -0.00003 2.05001 R28 2.04838 -0.00000 -0.00002 0.00003 0.00001 2.04839 R29 2.06276 0.00000 0.00006 0.00001 0.00008 2.06284 R30 2.06865 -0.00001 -0.00003 0.00002 -0.00001 2.06864 R31 2.06269 -0.00000 -0.00007 -0.00001 -0.00008 2.06261 A1 2.10944 -0.00001 -0.00012 0.00012 -0.00000 2.10944 A2 2.08511 0.00002 0.00003 0.00003 0.00005 2.08517 A3 2.08860 -0.00001 0.00010 -0.00015 -0.00005 2.08855 A4 2.11171 0.00002 -0.00003 0.00008 0.00005 2.11175 A5 2.06021 0.00001 0.00022 -0.00022 -0.00000 2.06021 A6 2.11051 0.00001 -0.00009 0.00011 0.00002 2.11052 A7 2.10922 0.00002 -0.00013 0.00018 0.00005 2.10927 A8 2.10864 0.00001 0.00002 -0.00000 0.00001 2.10865 A9 2.06453 0.00001 0.00022 -0.00021 0.00001 2.06454 A10 2.10932 -0.00001 -0.00010 0.00010 -0.00000 2.10932 A11 2.08344 0.00002 0.00003 0.00005 0.00008 2.08352 A12 2.09038 -0.00001 0.00007 -0.00016 -0.00009 2.09029 A13 2.10635 -0.00001 -0.00004 -0.00001 -0.00005 2.10630 A14 2.07550 -0.00000 0.00000 -0.00004 -0.00003 2.07547 A15 2.10128 0.00001 0.00004 0.00004 0.00009 2.10137 A16 2.06892 0.00002 0.00008 0.00002 0.00011 2.06903 A17 2.14232 0.00002 0.00010 0.00001 0.00011 2.14243 A18 2.07193 -0.00004 -0.00018 -0.00003 -0.00021 2.07172 A19 2.10729 -0.00001 -0.00003 -0.00004 -0.00007 2.10723 A20 2.06581 -0.00002 -0.00010 -0.00002 -0.00012 2.06568 A21 2.11008 0.00003 0.00013 0.00006 0.00019 2.11027 A22 2.10983 -0.00000 -0.00012 0.00013 0.00001 2.10984 A23 2.08174 0.00001 0.00012 -0.00007 0.00005 2.08179 A24 2.09147 -0.00001 0.00001 -0.00006 -0.00006 2.09141 A25 2.10636 0.00000 -0.00000 0.00000 -0.00000 2.10636 A26 2.07668 -0.00004 -0.00015 -0.00009 -0.00024 2.07644 A27 2.10015 0.00004 0.00015 0.00009 0.00024 2.10039 A28 1.93643 -0.00001 -0.00008 0.00005 -0.00003 1.93640 A29 1.89687 0.00001 0.00013 0.00001 0.00013 1.89700 A30 1.93678 -0.00001 -0.00005 -0.00009 -0.00014 1.93664 A31 1.90940 -0.00000 -0.00001 0.00003 0.00002 1.90942 A32 1.87468 0.00001 0.00003 0.00001 0.00004 1.87472 A33 1.90946 -0.00000 -0.00002 -0.00000 -0.00002 1.90944 A34 2.11573 0.00000 0.00000 0.00000 0.00000 2.11574 A35 2.08204 0.00000 0.00005 -0.00003 0.00002 2.08205 A36 2.08539 -0.00000 -0.00004 0.00003 -0.00002 2.08538 A37 2.05567 0.00001 0.00004 -0.00001 0.00003 2.05570 A38 2.11354 0.00001 -0.00024 0.00003 -0.00022 2.11333 A39 2.11376 -0.00002 0.00021 -0.00002 0.00018 2.11394 A40 2.11626 -0.00001 -0.00004 -0.00001 -0.00006 2.11620 A41 2.08534 -0.00001 -0.00003 -0.00001 -0.00004 2.08530 A42 2.08158 0.00002 0.00008 0.00002 0.00010 2.08168 A43 2.10891 0.00000 -0.00007 0.00011 0.00004 2.10895 A44 2.08540 0.00002 0.00014 -0.00005 0.00008 2.08549 A45 2.08865 -0.00002 -0.00006 -0.00006 -0.00012 2.08853 A46 1.94466 0.00000 -0.00001 0.00002 0.00001 1.94467 A47 1.93748 -0.00000 -0.00003 0.00001 -0.00002 1.93746 A48 1.94440 -0.00001 0.00001 -0.00005 -0.00004 1.94436 A49 1.87366 0.00000 -0.00016 -0.00002 -0.00017 1.87349 A50 1.88673 0.00000 0.00002 0.00000 0.00003 1.88675 A51 1.87371 0.00000 0.00017 0.00003 0.00020 1.87391 D1 3.11450 0.00050 0.00172 -0.00083 0.00090 3.11540 D2 0.01460 -0.00044 -0.00093 0.00004 -0.00089 0.01371 D3 -0.01825 0.00056 0.00145 -0.00057 0.00088 -0.01737 D4 -3.11815 -0.00038 -0.00120 0.00029 -0.00091 -3.11906 D5 -0.00518 0.00019 0.00010 0.00028 0.00037 -0.00480 D6 -3.14001 0.00012 -0.00041 0.00030 -0.00011 -3.14012 D7 3.12756 0.00013 0.00037 0.00002 0.00039 3.12795 D8 -0.00728 0.00006 -0.00013 0.00005 -0.00009 -0.00737 D9 1.04720 -0.00243 -0.00000 0.00000 -0.00000 1.04720 D10 -2.13812 -0.00146 0.00278 -0.00081 0.00197 -2.13614 D11 -2.13728 -0.00146 0.00274 -0.00090 0.00184 -2.13545 D12 0.96058 -0.00049 0.00552 -0.00170 0.00381 0.96440 D13 -0.01980 0.00044 0.00124 -0.00030 0.00093 -0.01887 D14 -3.13839 0.00038 0.00081 -0.00018 0.00063 -3.13776 D15 -3.11974 -0.00050 -0.00141 0.00056 -0.00086 -3.12059 D16 0.04486 -0.00057 -0.00184 0.00068 -0.00115 0.04370 D17 3.11573 0.00051 0.00206 -0.00091 0.00115 3.11689 D18 -0.01473 0.00057 0.00177 -0.00043 0.00134 -0.01339 D19 0.01679 -0.00044 -0.00064 -0.00013 -0.00077 0.01601 D20 -3.11368 -0.00038 -0.00094 0.00035 -0.00059 -3.11427 D21 -3.11666 -0.00051 -0.00176 0.00057 -0.00118 -3.11785 D22 0.04316 -0.00058 -0.00220 0.00053 -0.00168 0.04148 D23 -0.01770 0.00044 0.00094 -0.00020 0.00074 -0.01696 D24 -3.14106 0.00037 0.00050 -0.00025 0.00025 -3.14082 D25 -0.00705 0.00019 -0.00002 0.00038 0.00036 -0.00669 D26 -3.13755 0.00012 -0.00029 0.00031 0.00001 -3.13754 D27 3.12337 0.00012 0.00027 -0.00010 0.00017 3.12354 D28 -0.00713 0.00006 0.00000 -0.00018 -0.00017 -0.00730 D29 -0.00218 0.00008 0.00040 -0.00030 0.00011 -0.00208 D30 -3.14053 -0.00001 0.00011 -0.00041 -0.00030 -3.14083 D31 3.12815 0.00014 0.00067 -0.00022 0.00046 3.12861 D32 -0.01020 0.00005 0.00038 -0.00033 0.00005 -0.01015 D33 0.00127 -0.00008 -0.00010 -0.00004 -0.00014 0.00114 D34 3.13920 -0.00013 -0.00004 0.00019 0.00016 3.13935 D35 3.13976 0.00001 0.00018 0.00007 0.00025 3.14001 D36 -0.00550 -0.00004 0.00024 0.00031 0.00055 -0.00496 D37 -3.13885 0.00004 -0.00034 0.00019 -0.00015 -3.13899 D38 0.00294 0.00004 -0.00034 0.00014 -0.00020 0.00273 D39 0.00599 -0.00005 -0.00063 0.00008 -0.00056 0.00544 D40 -3.13541 -0.00005 -0.00063 0.00002 -0.00061 -3.13602 D41 0.00887 -0.00019 -0.00058 0.00029 -0.00029 0.00857 D42 3.13213 -0.00012 -0.00013 0.00034 0.00021 3.13233 D43 -3.12896 -0.00013 -0.00065 0.00005 -0.00059 -3.12956 D44 -0.00570 -0.00006 -0.00020 0.00010 -0.00010 -0.00580 D45 1.04125 -0.00000 0.00001 -0.00039 -0.00039 1.04086 D46 3.14133 0.00000 0.00003 -0.00033 -0.00029 3.14104 D47 -1.04148 -0.00000 0.00006 -0.00038 -0.00033 -1.04180 D48 -2.10016 -0.00000 0.00001 -0.00045 -0.00044 -2.10060 D49 -0.00007 0.00000 0.00003 -0.00038 -0.00035 -0.00042 D50 2.10031 0.00000 0.00006 -0.00044 -0.00038 2.09992 D51 0.00051 0.00007 0.00044 -0.00032 0.00012 0.00063 D52 -3.11902 -0.00000 0.00010 -0.00002 0.00009 -3.11894 D53 3.13534 0.00014 0.00095 -0.00034 0.00060 3.13594 D54 0.01580 0.00007 0.00061 -0.00004 0.00057 0.01637 D55 -0.00576 -0.00007 -0.00013 0.00005 -0.00008 -0.00584 D56 3.13223 -0.00013 -0.00022 0.00024 0.00003 3.13226 D57 3.11377 0.00000 0.00020 -0.00025 -0.00005 3.11372 D58 -0.03142 -0.00006 0.00011 -0.00005 0.00006 -0.03137 D59 -0.53344 0.00004 -0.01266 -0.00112 -0.01377 -0.54721 D60 1.55389 0.00004 -0.01288 -0.00112 -0.01400 1.53990 D61 -2.64207 0.00004 -0.01268 -0.00110 -0.01378 -2.65585 D62 2.63095 -0.00004 -0.01300 -0.00081 -0.01381 2.61714 D63 -1.56490 -0.00004 -0.01323 -0.00081 -0.01403 -1.57894 D64 0.52232 -0.00004 -0.01302 -0.00079 -0.01382 0.50850 D65 0.01577 -0.00019 -0.00073 0.00027 -0.00046 0.01531 D66 3.13432 -0.00013 -0.00030 0.00014 -0.00016 3.13416 D67 -3.12223 -0.00013 -0.00064 0.00007 -0.00057 -3.12279 D68 -0.00368 -0.00007 -0.00021 -0.00005 -0.00026 -0.00395 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.022349 0.001800 NO RMS Displacement 0.003652 0.001200 NO Predicted change in Energy=-4.086766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108826 -0.660785 0.125158 2 6 0 0.018818 -0.024621 1.363181 3 6 0 1.289609 -0.088382 2.128054 4 6 0 2.478556 0.409046 1.585889 5 6 0 3.661351 0.375946 2.312673 6 6 0 3.688209 -0.149071 3.607841 7 6 0 2.497334 -0.637715 4.156024 8 6 0 1.318200 -0.603329 3.431115 9 1 0 0.405992 -0.993692 3.866836 10 1 0 2.522107 -1.045532 5.158447 11 6 0 4.935889 -0.206704 4.432476 12 8 0 4.916861 -0.674350 5.555242 13 6 0 6.228479 0.327887 3.847144 14 1 0 6.132851 1.386007 3.589977 15 1 0 7.021044 0.204811 4.581967 16 1 0 6.494780 -0.208268 2.932561 17 1 0 4.562798 0.773116 1.863788 18 1 0 2.471198 0.834708 0.589404 19 6 0 -1.308948 -0.625368 -0.573949 20 6 0 -2.424919 0.039411 -0.062630 21 6 0 -2.295830 0.669592 1.176206 22 6 0 -1.099986 0.632337 1.882730 23 1 0 -1.026203 1.136520 2.839455 24 1 0 -3.143194 1.201686 1.595350 25 6 0 -3.734074 0.051380 -0.810287 26 1 0 -3.576899 0.017266 -1.889982 27 1 0 -4.347032 -0.815073 -0.542226 28 1 0 -4.315927 0.945761 -0.580352 29 1 0 -1.380122 -1.129067 -1.532144 30 1 0 0.738191 -1.195203 -0.289701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397748 0.000000 3 C 2.508956 1.484590 0.000000 4 C 3.157977 2.507584 1.398203 0.000000 5 C 4.480432 3.785504 2.423808 1.388638 0.000000 6 C 5.177684 4.303303 2.818995 2.421373 1.397792 7 C 4.800051 3.784032 2.423433 2.775186 2.404244 8 C 3.601258 2.509910 1.401412 2.403370 2.774932 9 H 3.791572 2.712432 2.150285 3.386136 3.858587 10 H 5.692437 4.659695 3.408587 3.857572 3.378891 11 C 6.648934 5.799251 4.315057 3.810602 2.541159 12 O 7.398887 6.479687 5.024533 4.782765 3.632310 13 C 7.415665 6.697330 5.246045 4.379701 2.991163 14 H 7.426497 6.658070 5.269538 4.280735 2.959736 15 H 8.452660 7.710019 6.241554 5.445401 4.057896 16 H 7.189847 6.665941 5.268341 4.280731 2.958697 17 H 5.186808 4.640555 3.394965 2.133973 1.082520 18 H 3.018037 2.711337 2.148416 1.083616 2.143964 19 C 1.389351 2.424114 3.787040 4.481082 5.834303 20 C 2.426897 2.829998 4.314296 5.186359 6.542019 21 C 2.767236 2.423734 3.786280 4.799009 6.071721 22 C 2.396585 1.397586 2.507944 3.597768 4.787579 23 H 3.382203 2.149349 2.714675 3.792622 4.777984 24 H 3.851968 3.399420 4.647343 5.677363 6.891897 25 C 3.811123 4.337504 5.821578 6.668310 8.034335 26 H 4.067932 4.849124 6.311788 6.993118 8.377543 27 H 4.293204 4.828668 6.279347 7.253688 8.585056 28 H 4.558337 4.848605 6.310860 7.151620 8.504778 29 H 2.140591 3.399962 4.648391 5.193970 6.516452 30 H 1.084042 2.149367 2.715631 3.019988 4.217313 6 7 8 9 10 6 C 0.000000 7 C 1.399093 0.000000 8 C 2.419613 1.384569 0.000000 9 H 3.399032 2.141042 1.083679 0.000000 10 H 2.137245 1.082488 2.151421 2.479696 0.000000 11 C 1.496679 2.491736 3.774613 4.632415 2.656503 12 O 2.361752 2.795222 4.179392 4.827073 2.455620 13 C 2.595713 3.866425 5.015085 5.970621 4.164492 14 H 2.886703 4.199148 5.211867 6.207780 4.627089 15 H 3.490264 4.621173 5.873669 6.760677 4.704904 16 H 2.887274 4.202483 5.215516 6.209920 4.630088 17 H 2.158022 3.392778 3.857270 4.940937 4.280968 18 H 3.399985 3.858691 3.387134 4.283653 4.941057 19 C 6.533437 6.071291 4.789878 4.774646 6.907523 20 C 7.132897 6.517984 5.160456 4.951975 7.273913 21 C 6.510897 5.793340 4.445915 4.160030 6.481698 22 C 5.149118 4.440901 3.126018 2.974662 5.163828 23 H 4.946599 4.158915 2.978818 2.764868 4.767554 24 H 7.248637 6.461889 5.150937 4.751427 7.059836 25 C 8.640042 7.998096 6.628998 6.333071 8.716008 26 H 9.112383 8.595318 7.256804 7.072934 9.381245 27 H 9.068171 8.303635 6.922942 6.485597 8.929494 28 H 9.099770 8.447554 7.087661 6.770190 9.146462 29 H 7.284767 6.901547 5.673737 5.688366 7.745862 30 H 4.998783 4.813507 3.811981 4.174656 5.734725 11 12 13 14 15 11 C 0.000000 12 O 1.216412 0.000000 13 C 1.516309 2.375378 0.000000 14 H 2.163158 3.096122 1.093113 0.000000 15 H 2.130626 2.479471 1.087783 1.779931 0.000000 16 H 2.163305 3.096049 1.093088 1.762073 1.779923 17 H 2.774420 3.980874 2.628007 2.412557 3.708698 18 H 4.682781 5.737427 4.998689 4.766033 6.085920 19 C 8.014833 8.736708 8.790197 8.761522 9.831654 20 C 8.628328 9.272091 9.500045 9.401611 10.527386 21 C 7.979282 8.544299 8.939492 8.796716 9.930729 22 C 6.605829 7.169186 7.593287 7.469715 8.568535 23 H 6.315734 6.780469 7.368835 7.202609 8.286291 24 H 8.677813 9.174135 9.677932 9.489865 10.640742 25 C 10.135158 10.765004 11.000935 10.885760 12.032145 26 H 10.606186 11.316079 11.364705 11.233105 12.419247 27 H 10.549426 11.091377 11.507144 11.478145 12.511222 28 H 10.585495 11.203332 11.452903 11.258882 12.479001 29 H 8.736100 9.491565 9.431345 9.434325 10.475743 30 H 6.395057 7.203883 7.041062 7.128598 8.072635 16 17 18 19 20 16 H 0.000000 17 H 2.416184 0.000000 18 H 4.771519 2.450028 0.000000 19 C 8.565498 6.509663 4.216007 0.000000 20 C 9.412415 7.285438 5.002960 1.395984 0.000000 21 C 9.007233 6.893785 4.805846 2.390376 1.395889 22 C 7.712926 5.664566 3.803551 2.767807 2.427228 23 H 7.640832 5.685149 4.169608 3.851690 3.403256 24 H 9.831921 7.722568 5.715593 3.377639 2.148417 25 C 10.895219 8.746981 6.409223 2.528850 1.507654 26 H 11.168997 8.995375 6.587491 2.699727 2.160269 27 H 11.401195 9.364632 7.105676 3.044167 2.157469 28 H 11.425574 9.210613 6.888086 3.392700 2.159958 29 H 9.099206 7.104151 4.815605 1.084858 2.148584 30 H 6.670482 4.810345 2.810103 2.143895 3.403101 21 22 23 24 25 21 C 0.000000 22 C 1.389463 0.000000 23 H 2.143915 1.083959 0.000000 24 H 1.084819 2.140432 2.456359 0.000000 25 C 2.529206 3.811597 4.672335 2.731196 0.000000 26 H 3.386469 4.554861 5.488748 3.706546 1.091608 27 H 3.060175 4.303338 5.125660 3.175810 1.094676 28 H 2.691199 4.062916 4.749079 2.484849 1.091486 29 H 3.377700 3.852582 4.936499 4.280426 2.730498 30 H 3.851185 3.382048 4.282713 4.935954 4.671845 26 27 28 29 30 26 H 0.000000 27 H 1.761346 0.000000 28 H 1.767313 1.761521 0.000000 29 H 2.503588 3.143419 3.718840 0.000000 30 H 4.759305 5.105660 5.496573 2.456683 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2328490 0.2002527 0.1909330 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1797863387 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.07D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.39D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000187 -0.000473 0.000336 Rot= 1.000000 0.000116 -0.000016 0.000073 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457804657 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0043 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 0.000823143 0.002151836 -0.001183120 2 6 -0.000965073 -0.004317350 0.001270002 3 6 -0.000341565 0.004488316 0.000919185 4 6 0.000487191 -0.002322178 -0.001023575 5 6 0.000012421 -0.000014068 0.000022658 6 6 -0.000003578 0.000017806 -0.000040541 7 6 -0.000030054 -0.000004501 0.000003945 8 6 0.000021314 -0.000000508 0.000024489 9 1 0.000001148 0.000002922 -0.000002043 10 1 0.000006221 0.000002316 -0.000000571 11 6 0.000015628 -0.000016391 0.000040943 12 8 -0.000002522 0.000010667 -0.000022623 13 6 -0.000000101 0.000002615 -0.000002779 14 1 0.000000686 -0.000001745 0.000000326 15 1 0.000002274 0.000001230 -0.000000833 16 1 -0.000002373 -0.000003095 0.000001381 17 1 -0.000003474 0.000001199 -0.000002235 18 1 0.000003646 0.000000264 0.000003282 19 6 -0.000015839 0.000011088 0.000002121 20 6 0.000014072 -0.000021590 -0.000016229 21 6 0.000010868 0.000009545 0.000022208 22 6 -0.000026921 0.000001844 -0.000010874 23 1 -0.000000005 0.000000438 -0.000003001 24 1 0.000000035 -0.000000367 -0.000003826 25 6 -0.000006151 -0.000000609 0.000000875 26 1 0.000000240 0.000000917 -0.000000761 27 1 0.000002282 0.000001977 0.000000617 28 1 0.000001069 0.000002133 -0.000000382 29 1 0.000000274 -0.000003435 0.000001377 30 1 -0.000004858 -0.000001276 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.004488316 RMS 0.000786599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002396060 RMS 0.000306129 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 6 out of 31 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= -4.28D-07 DEPred=-4.09D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.46D-02 DXMaxT set to 8.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00004 0.00144 0.00436 0.01453 0.01604 Eigenvalues --- 0.01738 0.01843 0.01929 0.02083 0.02138 Eigenvalues --- 0.02150 0.02165 0.02184 0.02189 0.02208 Eigenvalues --- 0.02213 0.02244 0.02375 0.02390 0.02574 Eigenvalues --- 0.02628 0.03556 0.06780 0.07007 0.07161 Eigenvalues --- 0.07166 0.12710 0.14787 0.14923 0.15545 Eigenvalues --- 0.15782 0.15990 0.15998 0.16000 0.16002 Eigenvalues --- 0.16020 0.16033 0.16042 0.16110 0.16244 Eigenvalues --- 0.20349 0.21703 0.22075 0.22187 0.22982 Eigenvalues --- 0.23146 0.24050 0.24138 0.24873 0.25405 Eigenvalues --- 0.26206 0.26780 0.30819 0.31230 0.31733 Eigenvalues --- 0.33943 0.34209 0.34313 0.34425 0.34517 Eigenvalues --- 0.34688 0.35068 0.35364 0.35405 0.35587 Eigenvalues --- 0.35593 0.35683 0.35724 0.35868 0.36178 Eigenvalues --- 0.41953 0.42277 0.42898 0.43960 0.44788 Eigenvalues --- 0.45406 0.45662 0.45869 0.46968 0.47711 Eigenvalues --- 0.48032 0.50857 0.906591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.65D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41317 0.41249 0.40649 0.40586 0.40581 D62 A39 A38 A49 A51 1 0.40518 -0.00735 0.00729 0.00554 -0.00532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.66399539D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25327 -0.30958 0.05631 Iteration 1 RMS(Cart)= 0.00052158 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64136 -0.00001 0.00003 -0.00002 0.00001 2.64137 R2 2.62549 0.00001 -0.00002 0.00001 -0.00000 2.62549 R3 2.04854 -0.00000 -0.00000 -0.00001 -0.00001 2.04854 R4 2.80547 0.00001 0.00002 -0.00001 0.00001 2.80548 R5 2.64106 0.00001 0.00002 0.00000 0.00002 2.64108 R6 2.64222 -0.00001 0.00002 -0.00004 -0.00002 2.64220 R7 2.64828 0.00001 0.00003 0.00001 0.00005 2.64833 R8 2.62415 0.00001 0.00001 0.00002 0.00003 2.62418 R9 2.04774 -0.00000 -0.00000 -0.00001 -0.00001 2.04773 R10 2.64144 -0.00001 -0.00003 -0.00003 -0.00006 2.64139 R11 2.04567 -0.00000 0.00001 -0.00001 -0.00001 2.04566 R12 2.64390 0.00002 0.00002 0.00001 0.00003 2.64393 R13 2.82831 0.00002 0.00006 0.00004 0.00009 2.82841 R14 2.61646 -0.00002 -0.00002 -0.00002 -0.00004 2.61642 R15 2.04560 -0.00000 0.00000 -0.00001 -0.00000 2.04560 R16 2.04786 -0.00000 0.00000 -0.00001 -0.00001 2.04785 R17 2.29869 -0.00002 -0.00002 -0.00001 -0.00004 2.29865 R18 2.86541 0.00000 -0.00001 0.00001 0.00000 2.86541 R19 2.06568 -0.00000 -0.00000 -0.00000 -0.00001 2.06568 R20 2.05561 0.00000 0.00000 0.00000 0.00000 2.05562 R21 2.06564 -0.00000 0.00000 -0.00001 -0.00000 2.06563 R22 2.63803 -0.00001 0.00000 -0.00003 -0.00003 2.63800 R23 2.05008 0.00000 0.00001 -0.00000 0.00000 2.05009 R24 2.63785 0.00002 0.00001 0.00001 0.00001 2.63786 R25 2.84905 0.00000 0.00001 0.00000 0.00001 2.84906 R26 2.62570 -0.00001 0.00000 -0.00003 -0.00002 2.62568 R27 2.05001 -0.00000 -0.00000 -0.00000 -0.00001 2.05000 R28 2.04839 -0.00000 0.00000 -0.00001 -0.00000 2.04838 R29 2.06284 0.00000 0.00001 0.00000 0.00001 2.06285 R30 2.06864 -0.00000 0.00000 -0.00001 -0.00001 2.06863 R31 2.06261 0.00000 -0.00001 0.00000 -0.00001 2.06260 A1 2.10944 -0.00001 0.00002 0.00001 0.00003 2.10946 A2 2.08517 0.00001 0.00001 0.00000 0.00001 2.08518 A3 2.08855 0.00000 -0.00003 -0.00001 -0.00004 2.08851 A4 2.11175 0.00001 0.00002 0.00001 0.00002 2.11178 A5 2.06021 0.00002 -0.00003 -0.00002 -0.00005 2.06016 A6 2.11052 0.00001 0.00002 0.00001 0.00002 2.11055 A7 2.10927 0.00001 0.00003 0.00002 0.00005 2.10932 A8 2.10865 -0.00000 0.00000 -0.00001 -0.00001 2.10864 A9 2.06454 0.00002 -0.00003 -0.00001 -0.00004 2.06449 A10 2.10932 -0.00001 0.00001 0.00001 0.00002 2.10934 A11 2.08352 0.00001 0.00002 0.00001 0.00002 2.08355 A12 2.09029 0.00000 -0.00003 -0.00001 -0.00004 2.09025 A13 2.10630 0.00000 -0.00001 0.00001 0.00000 2.10630 A14 2.07547 -0.00001 -0.00001 -0.00003 -0.00004 2.07543 A15 2.10137 0.00001 0.00002 0.00002 0.00003 2.10141 A16 2.06903 0.00001 0.00001 -0.00001 0.00000 2.06903 A17 2.14243 0.00001 0.00001 0.00004 0.00005 2.14248 A18 2.07172 -0.00001 -0.00003 -0.00003 -0.00005 2.07167 A19 2.10723 -0.00000 -0.00001 0.00000 -0.00001 2.10722 A20 2.06568 -0.00001 -0.00002 -0.00003 -0.00004 2.06564 A21 2.11027 0.00001 0.00003 0.00002 0.00005 2.11032 A22 2.10984 -0.00001 0.00002 0.00001 0.00003 2.10987 A23 2.08179 0.00000 -0.00000 -0.00003 -0.00003 2.08176 A24 2.09141 0.00000 -0.00002 0.00002 0.00000 2.09141 A25 2.10636 -0.00000 -0.00000 -0.00001 -0.00001 2.10635 A26 2.07644 -0.00000 -0.00004 0.00001 -0.00003 2.07641 A27 2.10039 0.00001 0.00004 -0.00000 0.00004 2.10043 A28 1.93640 -0.00000 0.00000 -0.00000 0.00000 1.93640 A29 1.89700 0.00000 0.00002 0.00003 0.00004 1.89704 A30 1.93664 -0.00001 -0.00003 -0.00002 -0.00005 1.93659 A31 1.90942 -0.00000 0.00001 -0.00002 -0.00001 1.90941 A32 1.87472 0.00000 0.00001 0.00001 0.00001 1.87473 A33 1.90944 0.00000 -0.00000 0.00000 0.00000 1.90944 A34 2.11574 0.00000 0.00000 0.00000 0.00000 2.11574 A35 2.08205 -0.00000 -0.00000 -0.00001 -0.00001 2.08204 A36 2.08538 0.00000 0.00000 0.00001 0.00001 2.08539 A37 2.05570 0.00000 0.00000 -0.00001 -0.00001 2.05570 A38 2.11333 0.00001 -0.00002 0.00003 0.00001 2.11333 A39 2.11394 -0.00001 0.00002 -0.00002 0.00000 2.11394 A40 2.11620 -0.00000 -0.00001 0.00000 -0.00000 2.11620 A41 2.08530 -0.00000 -0.00001 -0.00001 -0.00002 2.08528 A42 2.08168 0.00000 0.00001 0.00001 0.00003 2.08171 A43 2.10895 -0.00001 0.00002 0.00001 0.00003 2.10898 A44 2.08549 0.00001 0.00000 -0.00001 -0.00001 2.08547 A45 2.08853 0.00000 -0.00002 0.00000 -0.00002 2.08851 A46 1.94467 0.00000 0.00000 -0.00000 0.00000 1.94467 A47 1.93746 -0.00000 -0.00000 -0.00001 -0.00001 1.93745 A48 1.94436 -0.00000 -0.00001 -0.00000 -0.00001 1.94434 A49 1.87349 0.00000 -0.00002 0.00001 -0.00001 1.87348 A50 1.88675 -0.00000 0.00000 -0.00001 -0.00001 1.88675 A51 1.87391 0.00000 0.00003 0.00001 0.00004 1.87395 D1 3.11540 0.00049 -0.00001 0.00002 0.00000 3.11540 D2 0.01371 -0.00042 -0.00010 0.00013 0.00003 0.01374 D3 -0.01737 0.00054 0.00002 -0.00002 0.00000 -0.01737 D4 -3.11906 -0.00036 -0.00006 0.00009 0.00003 -3.11903 D5 -0.00480 0.00018 0.00008 -0.00012 -0.00004 -0.00484 D6 -3.14012 0.00012 0.00003 -0.00003 -0.00000 -3.14012 D7 3.12795 0.00012 0.00005 -0.00009 -0.00004 3.12791 D8 -0.00737 0.00006 -0.00000 0.00000 -0.00000 -0.00737 D9 1.04720 -0.00240 -0.00000 0.00000 -0.00000 1.04720 D10 -2.13614 -0.00147 0.00011 -0.00011 -0.00000 -2.13615 D11 -2.13545 -0.00147 0.00008 -0.00012 -0.00004 -2.13548 D12 0.96440 -0.00054 0.00019 -0.00023 -0.00004 0.96436 D13 -0.01887 0.00042 0.00006 -0.00008 -0.00001 -0.01889 D14 -3.13776 0.00036 0.00005 -0.00004 0.00001 -3.13775 D15 -3.12059 -0.00048 -0.00002 0.00003 0.00002 -3.12058 D16 0.04370 -0.00054 -0.00003 0.00007 0.00004 0.04374 D17 3.11689 0.00049 0.00000 0.00012 0.00012 3.11700 D18 -0.01339 0.00054 0.00009 -0.00001 0.00008 -0.01332 D19 0.01601 -0.00042 -0.00011 0.00022 0.00012 0.01613 D20 -3.11427 -0.00036 -0.00002 0.00009 0.00008 -3.11419 D21 -3.11785 -0.00048 -0.00005 0.00000 -0.00005 -3.11790 D22 0.04148 -0.00054 -0.00012 0.00009 -0.00002 0.04146 D23 -0.01696 0.00042 0.00006 -0.00011 -0.00005 -0.01701 D24 -3.14082 0.00036 -0.00001 -0.00001 -0.00002 -3.14084 D25 -0.00669 0.00018 0.00009 -0.00019 -0.00010 -0.00679 D26 -3.13754 0.00012 0.00004 -0.00007 -0.00002 -3.13756 D27 3.12354 0.00012 0.00001 -0.00006 -0.00006 3.12348 D28 -0.00730 0.00006 -0.00004 0.00006 0.00002 -0.00728 D29 -0.00208 0.00007 -0.00003 0.00004 0.00001 -0.00207 D30 -3.14083 -0.00001 -0.00009 0.00009 0.00000 -3.14083 D31 3.12861 0.00013 0.00002 -0.00009 -0.00007 3.12854 D32 -0.01015 0.00005 -0.00004 -0.00004 -0.00008 -0.01023 D33 0.00114 -0.00007 -0.00002 0.00008 0.00006 0.00120 D34 3.13935 -0.00013 0.00004 -0.00005 -0.00001 3.13935 D35 3.14001 0.00001 0.00004 0.00003 0.00007 3.14008 D36 -0.00496 -0.00005 0.00010 -0.00011 -0.00000 -0.00496 D37 -3.13899 0.00004 0.00001 -0.00020 -0.00019 -3.13918 D38 0.00273 0.00004 -0.00000 -0.00021 -0.00021 0.00253 D39 0.00544 -0.00004 -0.00005 -0.00014 -0.00019 0.00525 D40 -3.13602 -0.00004 -0.00007 -0.00015 -0.00021 -3.13623 D41 0.00857 -0.00018 0.00001 -0.00005 -0.00004 0.00854 D42 3.13233 -0.00012 0.00007 -0.00014 -0.00007 3.13227 D43 -3.12956 -0.00012 -0.00006 0.00009 0.00003 -3.12953 D44 -0.00580 -0.00006 0.00000 -0.00000 0.00000 -0.00580 D45 1.04086 -0.00000 -0.00010 0.00007 -0.00003 1.04083 D46 3.14104 0.00000 -0.00008 0.00007 -0.00001 3.14102 D47 -1.04180 -0.00000 -0.00009 0.00008 -0.00002 -1.04182 D48 -2.10060 -0.00000 -0.00011 0.00006 -0.00005 -2.10065 D49 -0.00042 0.00000 -0.00009 0.00006 -0.00004 -0.00046 D50 2.09992 0.00000 -0.00010 0.00007 -0.00004 2.09989 D51 0.00063 0.00007 -0.00003 0.00006 0.00003 0.00066 D52 -3.11894 -0.00000 0.00001 -0.00008 -0.00007 -3.11901 D53 3.13594 0.00013 0.00002 -0.00003 -0.00001 3.13593 D54 0.01637 0.00006 0.00006 -0.00016 -0.00011 0.01626 D55 -0.00584 -0.00007 -0.00000 -0.00001 -0.00001 -0.00585 D56 3.13226 -0.00013 0.00004 -0.00006 -0.00002 3.13224 D57 3.11372 0.00000 -0.00004 0.00013 0.00009 3.11381 D58 -0.03137 -0.00006 -0.00000 0.00008 0.00007 -0.03129 D59 -0.54721 0.00004 -0.00171 -0.00002 -0.00173 -0.54894 D60 1.53990 0.00004 -0.00174 -0.00001 -0.00175 1.53815 D61 -2.65585 0.00004 -0.00171 -0.00000 -0.00171 -2.65756 D62 2.61714 -0.00004 -0.00167 -0.00016 -0.00183 2.61531 D63 -1.57894 -0.00004 -0.00170 -0.00015 -0.00184 -1.58078 D64 0.50850 -0.00004 -0.00167 -0.00014 -0.00181 0.50669 D65 0.01531 -0.00018 -0.00001 0.00002 0.00000 0.01531 D66 3.13416 -0.00012 0.00000 -0.00002 -0.00002 3.13414 D67 -3.12279 -0.00012 -0.00005 0.00007 0.00002 -3.12278 D68 -0.00395 -0.00006 -0.00004 0.00003 -0.00000 -0.00395 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003139 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-1.765550D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108857 -0.660774 0.125195 2 6 0 0.018803 -0.024530 1.363180 3 6 0 1.289604 -0.088202 2.128057 4 6 0 2.478562 0.409197 1.585920 5 6 0 3.661381 0.376032 2.312693 6 6 0 3.688221 -0.148915 3.607857 7 6 0 2.497305 -0.637447 4.156091 8 6 0 1.318200 -0.603067 3.431177 9 1 0 0.405980 -0.993395 3.866899 10 1 0 2.522113 -1.045213 5.158531 11 6 0 4.935912 -0.206648 4.432557 12 8 0 4.916756 -0.674069 5.555392 13 6 0 6.228607 0.327552 3.847098 14 1 0 6.133186 1.385625 3.589676 15 1 0 7.021181 0.204504 4.581919 16 1 0 6.494755 -0.208896 2.932643 17 1 0 4.562815 0.773179 1.863768 18 1 0 2.471255 0.834868 0.589442 19 6 0 -1.308979 -0.625438 -0.573913 20 6 0 -2.424973 0.039298 -0.062626 21 6 0 -2.295901 0.669556 1.176179 22 6 0 -1.100056 0.632396 1.882682 23 1 0 -1.026297 1.136654 2.839367 24 1 0 -3.143292 1.201635 1.595276 25 6 0 -3.734108 0.051257 -0.810327 26 1 0 -3.576855 0.018927 -1.890071 27 1 0 -4.346303 -0.816148 -0.543624 28 1 0 -4.316735 0.944787 -0.579061 29 1 0 -1.380123 -1.129206 -1.532075 30 1 0 0.738150 -1.195205 -0.289656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397752 0.000000 3 C 2.508981 1.484596 0.000000 4 C 3.158051 2.507617 1.398191 0.000000 5 C 4.480492 3.785551 2.423826 1.388654 0.000000 6 C 5.177715 4.303332 2.819017 2.421362 1.397762 7 C 4.800078 3.784044 2.423455 2.775175 2.404232 8 C 3.601296 2.509929 1.401437 2.403350 2.774912 9 H 3.791575 2.712418 2.150288 3.386107 3.858564 10 H 5.692475 4.659726 3.408625 3.857559 3.378855 11 C 6.649007 5.799327 4.315126 3.810666 2.541214 12 O 7.398919 6.479697 5.024550 4.782778 3.632324 13 C 7.415713 6.697423 5.246113 4.379775 2.991220 14 H 7.426538 6.658190 5.269609 4.280739 2.959693 15 H 8.452724 7.710125 6.241642 5.445484 4.057963 16 H 7.189830 6.665970 5.268351 4.280831 2.958798 17 H 5.186847 4.640579 3.394958 2.133962 1.082517 18 H 3.018187 2.711412 2.148417 1.083613 2.143950 19 C 1.389350 2.424134 3.787069 4.481162 5.834373 20 C 2.426885 2.830025 4.314329 5.186442 6.542113 21 C 2.767220 2.423754 3.786306 4.799080 6.071823 22 C 2.396565 1.397598 2.507976 3.597832 4.787684 23 H 3.382184 2.149351 2.714707 3.792672 4.778102 24 H 3.851948 3.399441 4.647376 5.677437 6.892016 25 C 3.811120 4.337536 5.821617 6.668387 8.034425 26 H 4.068206 4.849153 6.311834 6.993060 8.377518 27 H 4.292715 4.828738 6.279429 7.253634 8.585036 28 H 4.558513 4.848584 6.310831 7.151927 8.505061 29 H 2.140582 3.399972 4.648408 5.194038 6.516498 30 H 1.084039 2.149374 2.715675 3.020086 4.217379 6 7 8 9 10 6 C 0.000000 7 C 1.399109 0.000000 8 C 2.419601 1.384547 0.000000 9 H 3.399022 2.141020 1.083676 0.000000 10 H 2.137229 1.082485 2.151431 2.479721 0.000000 11 C 1.496729 2.491751 3.774619 4.632409 2.656436 12 O 2.361775 2.795197 4.179346 4.827015 2.455516 13 C 2.595731 3.866434 5.015091 5.970617 4.164425 14 H 2.886693 4.199199 5.211919 6.207855 4.627107 15 H 3.490319 4.621219 5.873702 6.760702 4.704879 16 H 2.887239 4.202391 5.215422 6.209786 4.629890 17 H 2.158013 3.392779 3.857247 4.940910 4.280944 18 H 3.399950 3.858675 3.387130 4.283647 4.941039 19 C 6.533473 6.071316 4.789918 4.774651 6.907561 20 C 7.132952 6.518004 5.160488 4.951961 7.273948 21 C 6.510965 5.793355 4.445932 4.159993 6.481730 22 C 5.149201 4.440934 3.126046 2.974636 5.163881 23 H 4.946710 4.158962 2.978847 2.764842 4.767629 24 H 7.248726 6.461914 5.150960 4.751396 7.059882 25 C 8.640103 7.998132 6.629050 6.333093 8.716067 26 H 9.112448 8.595482 7.257004 7.073223 9.381503 27 H 9.068272 8.303868 6.923224 6.486010 8.929848 28 H 9.099768 8.447264 7.087337 6.769575 9.146032 29 H 7.284777 6.901559 5.673768 5.688369 7.745884 30 H 4.998825 4.813563 3.812045 4.174688 5.734786 11 12 13 14 15 11 C 0.000000 12 O 1.216391 0.000000 13 C 1.516309 2.375388 0.000000 14 H 2.163157 3.096140 1.093110 0.000000 15 H 2.130658 2.479546 1.087785 1.779924 0.000000 16 H 2.163271 3.096010 1.093087 1.762078 1.779925 17 H 2.774517 3.980941 2.628126 2.412450 3.708814 18 H 4.682822 5.737423 4.998738 4.765970 6.085972 19 C 8.014910 8.736734 8.790263 8.761601 9.831733 20 C 8.628429 9.272109 9.500183 9.401808 10.527532 21 C 7.979402 8.544311 8.939687 8.797001 9.930930 22 C 6.605964 7.169217 7.593495 7.470004 8.568749 23 H 6.315904 6.780515 7.369111 7.202995 8.286573 24 H 8.677958 9.174157 9.678182 9.490233 10.640997 25 C 10.135264 10.765032 11.001074 10.885956 12.032292 26 H 10.606305 11.316209 11.364745 11.233004 12.419318 27 H 10.549567 11.091548 11.507180 11.478312 12.511299 28 H 10.585537 11.203105 11.453214 11.259376 12.479266 29 H 8.736146 9.491577 9.431353 9.434327 10.475764 30 H 6.395135 7.203952 7.041068 7.128556 8.072664 16 17 18 19 20 16 H 0.000000 17 H 2.416476 0.000000 18 H 4.771644 2.449966 0.000000 19 C 8.565495 6.509714 4.216166 0.000000 20 C 9.412481 7.285517 5.003117 1.395970 0.000000 21 C 9.007357 6.893875 4.805972 2.390366 1.395895 22 C 7.713063 5.664653 3.803647 2.767789 2.427220 23 H 7.641036 5.685251 4.169665 3.851669 3.403241 24 H 9.832096 7.722678 5.715712 3.377615 2.148407 25 C 10.895281 8.747050 6.409363 2.528845 1.507658 26 H 11.169056 8.995245 6.587365 2.700137 2.160278 27 H 11.400953 9.364501 7.105546 3.043456 2.157465 28 H 11.425908 9.211041 6.888708 3.392968 2.159949 29 H 9.099142 7.104177 4.815760 1.084859 2.148580 30 H 6.670421 4.810388 2.810278 2.143869 3.403071 21 22 23 24 25 21 C 0.000000 22 C 1.389451 0.000000 23 H 2.143891 1.083957 0.000000 24 H 1.084814 2.140432 2.456349 0.000000 25 C 2.529217 3.811594 4.672322 2.731183 0.000000 26 H 3.386156 4.554618 5.488373 3.705998 1.091614 27 H 3.060913 4.303877 5.126451 3.177039 1.094671 28 H 2.690797 4.062609 4.748625 2.484086 1.091483 29 H 3.377697 3.852564 4.936479 4.280411 2.730505 30 H 3.851166 3.382038 4.282713 4.935930 4.671815 26 27 28 29 30 26 H 0.000000 27 H 1.761341 0.000000 28 H 1.767311 1.761539 0.000000 29 H 2.504396 3.142175 3.719325 0.000000 30 H 4.759696 5.104884 5.496834 2.456632 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2328720 0.2002498 0.1909290 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1761797946 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.07D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.39D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000011 -0.000085 0.000021 Rot= 1.000000 0.000027 0.000001 0.000009 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) = -655.457804678 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0043 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 0.000827483 0.002150406 -0.001185159 2 6 -0.000977598 -0.004313069 0.001269278 3 6 -0.000341361 0.004484996 0.000937117 4 6 0.000494597 -0.002324189 -0.001028489 5 6 0.000004701 -0.000002305 0.000008873 6 6 0.000003797 0.000006096 -0.000008523 7 6 -0.000008868 -0.000002810 -0.000000168 8 6 0.000003977 -0.000000401 0.000009203 9 1 -0.000000965 0.000002215 -0.000000125 10 1 0.000000752 0.000002075 0.000000947 11 6 0.000001269 -0.000002586 0.000005159 12 8 -0.000000823 0.000001962 -0.000002062 13 6 -0.000000588 0.000000490 -0.000000949 14 1 0.000000439 -0.000000499 -0.000001038 15 1 -0.000000118 -0.000000107 -0.000000205 16 1 -0.000000695 -0.000001690 -0.000000295 17 1 0.000000663 -0.000000173 -0.000001663 18 1 0.000001277 -0.000000607 -0.000000226 19 6 -0.000008365 0.000001972 0.000000688 20 6 0.000004670 -0.000003647 -0.000008083 21 6 0.000004093 0.000002338 0.000006564 22 6 -0.000007161 0.000001904 -0.000001439 23 1 0.000000707 0.000000913 -0.000000314 24 1 -0.000000139 0.000000919 -0.000001062 25 6 -0.000001834 -0.000001105 0.000000864 26 1 0.000000159 -0.000000233 -0.000000007 27 1 -0.000000438 0.000000618 0.000000215 28 1 0.000000889 0.000000436 -0.000000379 29 1 0.000000259 -0.000002642 0.000000848 30 1 -0.000000778 -0.000001279 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.004484996 RMS 0.000786680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002396896 RMS 0.000306188 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 6 out of 31 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= -2.08D-08 DEPred=-1.77D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.40D-03 DXMaxT set to 8.32D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00004 0.00144 0.00432 0.01435 0.01621 Eigenvalues --- 0.01735 0.01837 0.01937 0.02057 0.02139 Eigenvalues --- 0.02151 0.02160 0.02187 0.02203 0.02210 Eigenvalues --- 0.02221 0.02250 0.02377 0.02404 0.02572 Eigenvalues --- 0.02635 0.03556 0.06780 0.06983 0.07155 Eigenvalues --- 0.07166 0.12622 0.13960 0.14845 0.14930 Eigenvalues --- 0.15788 0.15991 0.15998 0.16000 0.16000 Eigenvalues --- 0.16030 0.16032 0.16042 0.16112 0.16241 Eigenvalues --- 0.20300 0.20730 0.22004 0.22079 0.22888 Eigenvalues --- 0.22987 0.23733 0.24100 0.24577 0.25447 Eigenvalues --- 0.26379 0.26741 0.30956 0.31275 0.31764 Eigenvalues --- 0.33490 0.34209 0.34301 0.34434 0.34514 Eigenvalues --- 0.34688 0.35071 0.35352 0.35406 0.35572 Eigenvalues --- 0.35588 0.35627 0.35732 0.35761 0.36005 Eigenvalues --- 0.40940 0.41981 0.42297 0.42899 0.44930 Eigenvalues --- 0.45531 0.45564 0.45864 0.46941 0.47677 Eigenvalues --- 0.48036 0.50848 0.905231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.53D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41302 0.41258 0.40630 0.40586 0.40585 D62 A39 A38 A49 A51 1 0.40541 -0.00714 0.00704 0.00545 -0.00539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.52780605D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.56448 -0.54194 -0.02254 0.00000 Iteration 1 RMS(Cart)= 0.00036837 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64137 -0.00001 0.00001 -0.00000 0.00001 2.64137 R2 2.62549 0.00000 -0.00000 0.00000 -0.00000 2.62549 R3 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R4 2.80548 0.00000 0.00001 -0.00001 -0.00000 2.80548 R5 2.64108 -0.00000 0.00001 -0.00001 0.00000 2.64108 R6 2.64220 -0.00001 -0.00001 0.00000 -0.00001 2.64219 R7 2.64833 -0.00000 0.00003 -0.00001 0.00002 2.64835 R8 2.62418 0.00000 0.00002 -0.00001 0.00001 2.62419 R9 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 R10 2.64139 0.00000 -0.00004 0.00002 -0.00002 2.64137 R11 2.04566 0.00000 -0.00000 0.00001 0.00000 2.04566 R12 2.64393 0.00001 0.00002 -0.00000 0.00002 2.64395 R13 2.82841 0.00000 0.00006 -0.00005 0.00001 2.82842 R14 2.61642 -0.00000 -0.00002 0.00001 -0.00002 2.61640 R15 2.04560 0.00000 -0.00000 0.00000 -0.00000 2.04560 R16 2.04785 -0.00000 -0.00000 0.00000 -0.00000 2.04785 R17 2.29865 -0.00000 -0.00003 0.00002 -0.00001 2.29864 R18 2.86541 -0.00000 -0.00000 -0.00000 -0.00000 2.86541 R19 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 R20 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R21 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06564 R22 2.63800 0.00000 -0.00001 0.00001 -0.00000 2.63800 R23 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R24 2.63786 0.00001 0.00001 -0.00000 0.00000 2.63786 R25 2.84906 0.00000 0.00001 -0.00000 0.00000 2.84906 R26 2.62568 -0.00000 -0.00001 0.00001 -0.00000 2.62568 R27 2.05000 0.00000 -0.00001 0.00000 -0.00000 2.05000 R28 2.04838 0.00000 -0.00000 0.00000 0.00000 2.04838 R29 2.06285 0.00000 0.00001 -0.00000 0.00001 2.06286 R30 2.06863 -0.00000 -0.00001 0.00000 -0.00000 2.06863 R31 2.06260 -0.00000 -0.00001 -0.00000 -0.00001 2.06260 A1 2.10946 -0.00001 0.00001 -0.00001 0.00001 2.10947 A2 2.08518 0.00001 0.00001 -0.00001 0.00000 2.08518 A3 2.08851 0.00001 -0.00002 0.00001 -0.00001 2.08850 A4 2.11178 0.00000 0.00001 -0.00002 -0.00000 2.11177 A5 2.06016 0.00003 -0.00003 0.00002 -0.00001 2.06015 A6 2.11055 0.00000 0.00001 -0.00000 0.00001 2.11056 A7 2.10932 0.00000 0.00003 -0.00001 0.00002 2.10934 A8 2.10864 -0.00000 -0.00001 -0.00000 -0.00001 2.10863 A9 2.06449 0.00003 -0.00002 0.00002 -0.00001 2.06448 A10 2.10934 -0.00001 0.00001 -0.00001 0.00000 2.10934 A11 2.08355 0.00001 0.00001 -0.00000 0.00001 2.08356 A12 2.09025 0.00001 -0.00003 0.00001 -0.00002 2.09023 A13 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A14 2.07543 -0.00000 -0.00002 0.00001 -0.00001 2.07542 A15 2.10141 0.00000 0.00002 -0.00001 0.00001 2.10142 A16 2.06903 0.00001 0.00000 0.00000 0.00000 2.06903 A17 2.14248 -0.00000 0.00003 -0.00003 0.00001 2.14249 A18 2.07167 -0.00000 -0.00004 0.00003 -0.00001 2.07166 A19 2.10722 -0.00000 -0.00001 0.00000 -0.00000 2.10721 A20 2.06564 -0.00000 -0.00003 0.00002 -0.00001 2.06563 A21 2.11032 0.00000 0.00003 -0.00002 0.00002 2.11034 A22 2.10987 -0.00001 0.00002 -0.00001 0.00000 2.10988 A23 2.08176 0.00001 -0.00001 0.00000 -0.00001 2.08175 A24 2.09141 0.00001 -0.00000 0.00001 0.00001 2.09142 A25 2.10635 0.00000 -0.00000 0.00001 0.00000 2.10635 A26 2.07641 -0.00000 -0.00002 0.00000 -0.00002 2.07638 A27 2.10043 0.00000 0.00003 -0.00001 0.00002 2.10045 A28 1.93640 0.00000 0.00000 0.00001 0.00001 1.93641 A29 1.89704 0.00000 0.00003 -0.00002 0.00001 1.89705 A30 1.93659 -0.00000 -0.00003 0.00001 -0.00002 1.93657 A31 1.90941 0.00000 -0.00001 0.00001 0.00000 1.90941 A32 1.87473 0.00000 0.00001 -0.00001 0.00000 1.87473 A33 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A34 2.11574 -0.00000 0.00000 -0.00000 -0.00000 2.11574 A35 2.08204 -0.00000 -0.00001 -0.00000 -0.00001 2.08203 A36 2.08539 0.00000 0.00001 0.00000 0.00001 2.08540 A37 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05569 A38 2.11333 0.00000 -0.00000 -0.00001 -0.00001 2.11332 A39 2.11394 -0.00000 0.00001 0.00001 0.00001 2.11395 A40 2.11620 0.00000 -0.00000 0.00001 0.00000 2.11620 A41 2.08528 -0.00000 -0.00001 0.00000 -0.00001 2.08527 A42 2.08171 0.00000 0.00002 -0.00001 0.00001 2.08171 A43 2.10898 -0.00001 0.00002 -0.00001 0.00000 2.10898 A44 2.08547 0.00001 -0.00000 0.00000 -0.00000 2.08547 A45 2.08851 0.00001 -0.00001 0.00001 -0.00000 2.08851 A46 1.94467 -0.00000 0.00000 -0.00000 -0.00000 1.94466 A47 1.93745 0.00000 -0.00000 0.00001 0.00001 1.93746 A48 1.94434 -0.00000 -0.00001 -0.00000 -0.00001 1.94433 A49 1.87348 0.00000 -0.00001 -0.00000 -0.00001 1.87347 A50 1.88675 0.00000 -0.00000 0.00000 -0.00000 1.88674 A51 1.87395 0.00000 0.00003 -0.00000 0.00002 1.87397 D1 3.11540 0.00049 0.00002 -0.00004 -0.00002 3.11538 D2 0.01374 -0.00042 -0.00000 0.00001 0.00001 0.01375 D3 -0.01737 0.00054 0.00002 -0.00003 -0.00001 -0.01738 D4 -3.11903 -0.00036 -0.00000 0.00002 0.00002 -3.11901 D5 -0.00484 0.00018 -0.00001 0.00002 0.00001 -0.00484 D6 -3.14012 0.00012 -0.00001 0.00002 0.00002 -3.14011 D7 3.12791 0.00012 -0.00001 0.00001 -0.00000 3.12791 D8 -0.00737 0.00006 -0.00000 0.00001 0.00001 -0.00736 D9 1.04720 -0.00240 -0.00000 0.00000 -0.00000 1.04720 D10 -2.13615 -0.00147 0.00004 -0.00007 -0.00003 -2.13617 D11 -2.13548 -0.00147 0.00002 -0.00006 -0.00004 -2.13552 D12 0.96436 -0.00054 0.00007 -0.00013 -0.00006 0.96430 D13 -0.01889 0.00042 0.00001 -0.00002 -0.00001 -0.01890 D14 -3.13775 0.00036 0.00002 -0.00004 -0.00002 -3.13777 D15 -3.12058 -0.00048 -0.00001 0.00003 0.00002 -3.12056 D16 0.04374 -0.00054 -0.00000 0.00002 0.00002 0.04376 D17 3.11700 0.00048 0.00009 -0.00012 -0.00003 3.11698 D18 -0.01332 0.00054 0.00007 -0.00007 0.00001 -0.01331 D19 0.01613 -0.00042 0.00005 -0.00005 -0.00000 0.01613 D20 -3.11419 -0.00036 0.00003 -0.00000 0.00003 -3.11416 D21 -3.11790 -0.00048 -0.00006 0.00006 0.00000 -3.11790 D22 0.04146 -0.00054 -0.00005 0.00005 0.00000 0.04146 D23 -0.01701 0.00042 -0.00001 -0.00001 -0.00002 -0.01703 D24 -3.14084 0.00036 -0.00001 -0.00001 -0.00002 -3.14086 D25 -0.00679 0.00018 -0.00005 0.00006 0.00001 -0.00678 D26 -3.13756 0.00012 -0.00001 0.00003 0.00002 -3.13754 D27 3.12348 0.00012 -0.00003 0.00001 -0.00002 3.12347 D28 -0.00728 0.00006 0.00001 -0.00002 -0.00001 -0.00730 D29 -0.00207 0.00007 0.00001 -0.00002 -0.00001 -0.00208 D30 -3.14083 -0.00001 -0.00001 -0.00002 -0.00003 -3.14086 D31 3.12854 0.00013 -0.00003 0.00002 -0.00001 3.12853 D32 -0.01023 0.00005 -0.00004 0.00001 -0.00003 -0.01025 D33 0.00120 -0.00007 0.00003 -0.00004 -0.00001 0.00119 D34 3.13935 -0.00013 0.00000 0.00001 0.00001 3.13936 D35 3.14008 0.00001 0.00004 -0.00004 0.00001 3.14008 D36 -0.00496 -0.00005 0.00001 0.00002 0.00003 -0.00493 D37 -3.13918 0.00004 -0.00011 0.00008 -0.00003 -3.13920 D38 0.00253 0.00004 -0.00012 0.00009 -0.00004 0.00249 D39 0.00525 -0.00004 -0.00012 0.00008 -0.00004 0.00521 D40 -3.13623 -0.00004 -0.00013 0.00008 -0.00005 -3.13629 D41 0.00854 -0.00018 -0.00003 0.00005 0.00003 0.00856 D42 3.13227 -0.00012 -0.00003 0.00006 0.00003 3.13229 D43 -3.12953 -0.00012 0.00000 -0.00000 -0.00000 -3.12953 D44 -0.00580 -0.00006 -0.00000 0.00000 0.00000 -0.00580 D45 1.04083 -0.00000 -0.00002 -0.00001 -0.00004 1.04079 D46 3.14102 0.00000 -0.00001 -0.00001 -0.00003 3.14099 D47 -1.04182 0.00000 -0.00002 -0.00002 -0.00003 -1.04185 D48 -2.10065 -0.00000 -0.00004 -0.00001 -0.00005 -2.10070 D49 -0.00046 0.00000 -0.00003 -0.00001 -0.00004 -0.00050 D50 2.09989 0.00000 -0.00003 -0.00001 -0.00004 2.09984 D51 0.00066 0.00007 0.00002 -0.00004 -0.00002 0.00064 D52 -3.11901 -0.00000 -0.00004 0.00003 -0.00001 -3.11901 D53 3.13593 0.00013 0.00001 -0.00004 -0.00003 3.13590 D54 0.01626 0.00006 -0.00005 0.00003 -0.00002 0.01624 D55 -0.00585 -0.00007 -0.00001 0.00002 0.00002 -0.00583 D56 3.13224 -0.00013 -0.00001 0.00003 0.00002 3.13225 D57 3.11381 0.00000 0.00005 -0.00004 0.00001 3.11382 D58 -0.03129 -0.00006 0.00004 -0.00004 0.00000 -0.03129 D59 -0.54894 0.00004 -0.00129 -0.00007 -0.00136 -0.55030 D60 1.53815 0.00004 -0.00130 -0.00008 -0.00138 1.53678 D61 -2.65756 0.00004 -0.00128 -0.00007 -0.00135 -2.65891 D62 2.61531 -0.00004 -0.00134 -0.00000 -0.00135 2.61396 D63 -1.58078 -0.00004 -0.00136 -0.00001 -0.00136 -1.58214 D64 0.50669 -0.00004 -0.00133 -0.00000 -0.00134 0.50535 D65 0.01531 -0.00018 -0.00001 0.00001 -0.00000 0.01531 D66 3.13414 -0.00012 -0.00001 0.00002 0.00000 3.13414 D67 -3.12278 -0.00012 -0.00000 0.00000 -0.00000 -3.12278 D68 -0.00395 -0.00006 -0.00001 0.00001 0.00000 -0.00395 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002438 0.001800 NO RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-7.807489D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108875 -0.660800 0.125217 2 6 0 0.018813 -0.024494 1.363171 3 6 0 1.289615 -0.088170 2.128042 4 6 0 2.478594 0.409151 1.585893 5 6 0 3.661409 0.376002 2.312688 6 6 0 3.688217 -0.148865 3.607873 7 6 0 2.497274 -0.637331 4.156130 8 6 0 1.318183 -0.602945 3.431209 9 1 0 0.405938 -0.993196 3.866947 10 1 0 2.522073 -1.045023 5.158601 11 6 0 4.935901 -0.206612 4.432593 12 8 0 4.916710 -0.673940 5.555462 13 6 0 6.228622 0.327456 3.847071 14 1 0 6.133255 1.385500 3.589515 15 1 0 7.021195 0.204457 4.581901 16 1 0 6.494729 -0.209126 2.932682 17 1 0 4.562853 0.773107 1.863742 18 1 0 2.471324 0.834780 0.589397 19 6 0 -1.309003 -0.625489 -0.573881 20 6 0 -2.424982 0.039290 -0.062623 21 6 0 -2.295893 0.669596 1.176159 22 6 0 -1.100042 0.632458 1.882652 23 1 0 -1.026275 1.136752 2.839318 24 1 0 -3.143281 1.201693 1.595236 25 6 0 -3.734117 0.051225 -0.810326 26 1 0 -3.576827 0.020217 -1.890109 27 1 0 -4.345737 -0.816892 -0.544625 28 1 0 -4.317325 0.944111 -0.578062 29 1 0 -1.380156 -1.129325 -1.532010 30 1 0 0.738114 -1.195272 -0.289617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397755 0.000000 3 C 2.508981 1.484594 0.000000 4 C 3.158064 2.507623 1.398186 0.000000 5 C 4.480517 3.785562 2.423830 1.388662 0.000000 6 C 5.177729 4.303333 2.819020 2.421358 1.397751 7 C 4.800086 3.784040 2.423461 2.775175 2.404232 8 C 3.601309 2.509930 1.401448 2.403349 2.774911 9 H 3.791578 2.712406 2.150291 3.386102 3.858563 10 H 5.692492 4.659729 3.408637 3.857558 3.378848 11 C 6.649026 5.799334 4.315135 3.810673 2.541214 12 O 7.398935 6.479697 5.024555 4.782779 3.632319 13 C 7.415708 6.697414 5.246103 4.379762 2.991199 14 H 7.426500 6.658160 5.269578 4.280690 2.959628 15 H 8.452728 7.710123 6.241640 5.445475 4.057946 16 H 7.189816 6.665954 5.268328 4.280823 2.958795 17 H 5.186869 4.640586 3.394958 2.133964 1.082519 18 H 3.018220 2.711436 2.148417 1.083613 2.143948 19 C 1.389349 2.424142 3.787072 4.481182 5.834403 20 C 2.426882 2.830034 4.314335 5.186468 6.542142 21 C 2.767215 2.423757 3.786312 4.799108 6.071848 22 C 2.396562 1.397600 2.507984 3.597856 4.787705 23 H 3.382182 2.149351 2.714719 3.792702 4.778123 24 H 3.851942 3.399445 4.647386 5.677472 6.892046 25 C 3.811115 4.337546 5.821625 6.668414 8.034457 26 H 4.068416 4.849171 6.311857 6.992995 8.377478 27 H 4.292325 4.828756 6.279441 7.253536 8.584965 28 H 4.558661 4.848575 6.310815 7.152160 8.505256 29 H 2.140577 3.399976 4.648404 5.194052 6.516524 30 H 1.084038 2.149377 2.715677 3.020096 4.217410 6 7 8 9 10 6 C 0.000000 7 C 1.399117 0.000000 8 C 2.419599 1.384539 0.000000 9 H 3.399024 2.141017 1.083676 0.000000 10 H 2.137229 1.082485 2.151433 2.479733 0.000000 11 C 1.496735 2.491757 3.774617 4.632411 2.656424 12 O 2.361779 2.795199 4.179340 4.827014 2.455502 13 C 2.595719 3.866431 5.015077 5.970608 4.164411 14 H 2.886663 4.199197 5.211899 6.207843 4.627106 15 H 3.490317 4.621228 5.873699 6.760707 4.704879 16 H 2.887217 4.202360 5.215385 6.209749 4.629842 17 H 2.158012 3.392786 3.857247 4.940911 4.280943 18 H 3.399939 3.858674 3.387135 4.283649 4.941038 19 C 6.533486 6.071317 4.789923 4.774641 6.907568 20 C 7.132961 6.517998 5.160486 4.951935 7.273943 21 C 6.510966 5.793336 4.445915 4.159941 6.481709 22 C 5.149202 4.440918 3.126031 2.974585 5.163864 23 H 4.946708 4.158938 2.978820 2.764767 4.767598 24 H 7.248729 6.461892 5.150940 4.751333 7.059853 25 C 8.640113 7.998127 6.629050 6.333069 8.716063 26 H 9.112478 8.595585 7.257126 7.073410 9.381664 27 H 9.068292 8.303984 6.923368 6.486253 8.930041 28 H 9.099745 8.447029 7.087073 6.769083 9.145672 29 H 7.284786 6.901555 5.673769 5.688357 7.745887 30 H 4.998850 4.813586 3.812070 4.174710 5.734819 11 12 13 14 15 11 C 0.000000 12 O 1.216387 0.000000 13 C 1.516308 2.375396 0.000000 14 H 2.163159 3.096162 1.093109 0.000000 15 H 2.130662 2.479568 1.087785 1.779925 0.000000 16 H 2.163257 3.095992 1.093088 1.762080 1.779927 17 H 2.774529 3.980949 2.628114 2.412360 3.708800 18 H 4.682819 5.737416 4.998711 4.765894 6.085945 19 C 8.014928 8.736744 8.790262 8.761572 9.831740 20 C 8.628443 9.272109 9.500189 9.401798 10.527542 21 C 7.979408 8.544298 8.939697 8.797007 9.930940 22 C 6.605971 7.169206 7.593503 7.470010 8.568759 23 H 6.315909 6.780496 7.369129 7.203023 8.286589 24 H 8.677966 9.174140 9.678203 9.490261 10.641016 25 C 10.135280 10.765033 11.001082 10.885951 12.032304 26 H 10.606345 11.316296 11.364702 11.232808 12.419297 27 H 10.549595 11.091638 11.507111 11.478281 12.511258 28 H 10.585511 11.202929 11.453343 11.259580 12.479357 29 H 8.736159 9.491583 9.431343 9.434284 10.475762 30 H 6.395165 7.203984 7.041063 7.128506 8.072672 16 17 18 19 20 16 H 0.000000 17 H 2.416518 0.000000 18 H 4.771636 2.449950 0.000000 19 C 8.565487 6.509744 4.216215 0.000000 20 C 9.412481 7.285548 5.003173 1.395968 0.000000 21 C 9.007361 6.893902 4.806030 2.390364 1.395897 22 C 7.713065 5.664674 3.803695 2.767789 2.427222 23 H 7.641047 5.685274 4.169715 3.851669 3.403243 24 H 9.832110 7.722712 5.715778 3.377609 2.148402 25 C 10.895282 8.747083 6.409421 2.528839 1.507660 26 H 11.169071 8.995145 6.587229 2.700448 2.160282 27 H 11.400734 9.364364 7.105374 3.042901 2.157470 28 H 11.426101 9.211364 6.889170 3.393180 2.159940 29 H 9.099124 7.104206 4.815805 1.084861 2.148585 30 H 6.670405 4.810416 2.810301 2.143862 3.403064 21 22 23 24 25 21 C 0.000000 22 C 1.389450 0.000000 23 H 2.143889 1.083957 0.000000 24 H 1.084813 2.140434 2.456353 0.000000 25 C 2.529228 3.811603 4.672331 2.731190 0.000000 26 H 3.385924 4.554451 5.488118 3.705601 1.091618 27 H 3.061471 4.304280 5.127048 3.177986 1.094670 28 H 2.690509 4.062407 4.748327 2.483537 1.091478 29 H 3.377702 3.852566 4.936481 4.280411 2.730504 30 H 3.851159 3.382037 4.282714 4.935923 4.671803 26 27 28 29 30 26 H 0.000000 27 H 1.761335 0.000000 28 H 1.767310 1.761549 0.000000 29 H 2.505004 3.141212 3.719693 0.000000 30 H 4.760011 5.104287 5.497056 2.456615 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2328709 0.2002497 0.1909285 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1758287256 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.07D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.39D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000002 -0.000070 0.000004 Rot= 1.000000 0.000018 0.000001 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) = -655.457804685 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0043 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 0.000826084 0.002149737 -0.001187405 2 6 -0.000982034 -0.004313507 0.001268722 3 6 -0.000342174 0.004484737 0.000945544 4 6 0.000498619 -0.002321525 -0.001028260 5 6 0.000001533 -0.000000775 0.000001109 6 6 0.000002208 0.000000053 0.000000596 7 6 -0.000001234 0.000001429 0.000000007 8 6 -0.000000699 0.000000148 0.000002094 9 1 -0.000000712 0.000001469 0.000000185 10 1 -0.000000366 0.000001319 0.000000625 11 6 -0.000001822 0.000001148 -0.000002499 12 8 0.000000118 0.000000466 0.000001781 13 6 0.000000473 -0.000000506 0.000000166 14 1 0.000000499 -0.000000601 -0.000000881 15 1 0.000000075 -0.000000242 -0.000000205 16 1 -0.000000002 -0.000001054 0.000000099 17 1 -0.000000033 -0.000001095 -0.000000662 18 1 0.000000330 -0.000001416 -0.000001019 19 6 -0.000002783 0.000000035 -0.000000089 20 6 0.000000367 -0.000001135 -0.000001143 21 6 0.000001200 0.000000962 -0.000000026 22 6 -0.000000366 0.000001145 0.000000726 23 1 0.000000688 0.000001081 -0.000000365 24 1 0.000000168 0.000001191 -0.000000607 25 6 0.000000022 -0.000000658 0.000000284 26 1 0.000000013 -0.000000511 -0.000000051 27 1 -0.000000279 0.000000547 0.000000424 28 1 0.000000264 0.000000444 -0.000000597 29 1 -0.000000105 -0.000001666 0.000000833 30 1 -0.000000052 -0.000001221 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004484737 RMS 0.000786791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002397617 RMS 0.000306276 Search for a local minimum. Step number 6 out of a maximum of 160 on scan point 6 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.51D-09 DEPred=-7.81D-09 R= 9.62D-01 Trust test= 9.62D-01 RLast= 3.33D-03 DXMaxT set to 8.32D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00003 0.00144 0.00434 0.01390 0.01622 Eigenvalues --- 0.01746 0.01853 0.01938 0.02037 0.02136 Eigenvalues --- 0.02150 0.02154 0.02187 0.02204 0.02207 Eigenvalues --- 0.02226 0.02259 0.02389 0.02423 0.02572 Eigenvalues --- 0.02634 0.03556 0.06781 0.06954 0.07161 Eigenvalues --- 0.07167 0.12718 0.13510 0.14828 0.14951 Eigenvalues --- 0.15797 0.15991 0.15994 0.16000 0.16002 Eigenvalues --- 0.16024 0.16030 0.16044 0.16099 0.16228 Eigenvalues --- 0.20393 0.21469 0.21968 0.22072 0.22759 Eigenvalues --- 0.22986 0.23566 0.24098 0.24612 0.25586 Eigenvalues --- 0.26224 0.26859 0.30874 0.31346 0.31770 Eigenvalues --- 0.33217 0.34208 0.34296 0.34432 0.34512 Eigenvalues --- 0.34688 0.35069 0.35363 0.35401 0.35502 Eigenvalues --- 0.35588 0.35608 0.35700 0.35802 0.36011 Eigenvalues --- 0.40195 0.41989 0.42300 0.42916 0.44918 Eigenvalues --- 0.45503 0.45549 0.45862 0.47278 0.48026 Eigenvalues --- 0.48069 0.50848 0.908431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.32D-05 Eigenvector: D63 D60 D64 D61 D62 1 0.41281 0.41270 0.40603 0.40592 0.40584 D59 A39 A38 A51 A49 1 0.40574 -0.00696 0.00685 -0.00544 0.00535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.41665639D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.31450 -0.31450 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011542 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64137 -0.00001 0.00000 -0.00000 -0.00000 2.64137 R2 2.62549 0.00000 -0.00000 0.00000 0.00000 2.62549 R3 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R4 2.80548 -0.00000 -0.00000 0.00000 -0.00000 2.80548 R5 2.64108 -0.00001 0.00000 -0.00000 -0.00000 2.64108 R6 2.64219 -0.00001 -0.00000 -0.00000 -0.00001 2.64218 R7 2.64835 -0.00001 0.00001 -0.00000 0.00000 2.64836 R8 2.62419 0.00000 0.00000 0.00000 0.00000 2.62419 R9 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R10 2.64137 0.00001 -0.00001 0.00000 -0.00000 2.64136 R11 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R12 2.64395 0.00001 0.00001 -0.00000 0.00000 2.64395 R13 2.82842 -0.00000 0.00000 -0.00001 -0.00000 2.82842 R14 2.61640 -0.00000 -0.00001 0.00000 -0.00000 2.61640 R15 2.04560 0.00000 -0.00000 0.00000 0.00000 2.04560 R16 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R17 2.29864 0.00000 -0.00000 0.00000 0.00000 2.29864 R18 2.86541 0.00000 -0.00000 0.00000 0.00000 2.86541 R19 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R20 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R21 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R22 2.63800 0.00001 -0.00000 0.00000 0.00000 2.63800 R23 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R24 2.63786 0.00001 0.00000 -0.00000 -0.00000 2.63786 R25 2.84906 -0.00000 0.00000 -0.00000 0.00000 2.84906 R26 2.62568 -0.00000 -0.00000 0.00000 0.00000 2.62568 R27 2.05000 0.00000 -0.00000 0.00000 -0.00000 2.05000 R28 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R29 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R30 2.06863 -0.00000 -0.00000 -0.00000 -0.00000 2.06863 R31 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06259 A1 2.10947 -0.00002 0.00000 -0.00000 -0.00000 2.10947 A2 2.08518 0.00001 0.00000 -0.00000 -0.00000 2.08518 A3 2.08850 0.00001 -0.00000 0.00000 0.00000 2.08851 A4 2.11177 0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.06015 0.00003 -0.00000 0.00001 0.00000 2.06015 A6 2.11056 0.00000 0.00000 -0.00000 -0.00000 2.11056 A7 2.10934 0.00000 0.00001 -0.00000 0.00000 2.10934 A8 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A9 2.06448 0.00003 -0.00000 0.00001 0.00000 2.06449 A10 2.10934 -0.00002 0.00000 -0.00000 -0.00000 2.10934 A11 2.08356 0.00001 0.00000 -0.00000 0.00000 2.08356 A12 2.09023 0.00001 -0.00000 0.00000 -0.00000 2.09023 A13 2.10630 -0.00000 -0.00000 0.00000 0.00000 2.10630 A14 2.07542 -0.00000 -0.00000 0.00000 -0.00000 2.07541 A15 2.10142 0.00000 0.00000 -0.00000 0.00000 2.10142 A16 2.06903 0.00001 0.00000 -0.00000 -0.00000 2.06903 A17 2.14249 -0.00000 0.00000 -0.00000 0.00000 2.14249 A18 2.07166 -0.00000 -0.00000 0.00000 -0.00000 2.07166 A19 2.10721 -0.00000 -0.00000 0.00000 0.00000 2.10721 A20 2.06563 0.00000 -0.00000 0.00000 -0.00000 2.06563 A21 2.11034 0.00000 0.00000 -0.00000 0.00000 2.11034 A22 2.10988 -0.00001 0.00000 -0.00000 -0.00000 2.10988 A23 2.08175 0.00001 -0.00000 -0.00000 -0.00000 2.08175 A24 2.09142 0.00001 0.00000 0.00000 0.00001 2.09142 A25 2.10635 -0.00000 0.00000 -0.00000 0.00000 2.10635 A26 2.07638 0.00000 -0.00001 0.00001 0.00000 2.07639 A27 2.10045 -0.00000 0.00001 -0.00001 -0.00000 2.10044 A28 1.93641 0.00000 0.00000 -0.00000 0.00000 1.93641 A29 1.89705 0.00000 0.00000 -0.00000 0.00000 1.89705 A30 1.93657 0.00000 -0.00001 0.00001 -0.00000 1.93657 A31 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A32 1.87473 -0.00000 0.00000 -0.00000 0.00000 1.87473 A33 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A34 2.11574 -0.00000 -0.00000 -0.00000 -0.00000 2.11574 A35 2.08203 -0.00000 -0.00000 0.00000 -0.00000 2.08203 A36 2.08540 0.00000 0.00000 0.00000 0.00000 2.08540 A37 2.05569 0.00000 -0.00000 0.00000 -0.00000 2.05569 A38 2.11332 -0.00000 -0.00000 -0.00000 -0.00000 2.11332 A39 2.11395 -0.00000 0.00000 0.00000 0.00000 2.11396 A40 2.11620 -0.00000 0.00000 0.00000 0.00000 2.11620 A41 2.08527 -0.00000 -0.00000 0.00000 -0.00000 2.08526 A42 2.08171 0.00000 0.00000 -0.00000 0.00000 2.08172 A43 2.10898 -0.00001 0.00000 -0.00000 -0.00000 2.10898 A44 2.08547 0.00001 -0.00000 0.00000 -0.00000 2.08547 A45 2.08851 0.00001 -0.00000 0.00000 0.00000 2.08851 A46 1.94466 -0.00000 -0.00000 -0.00000 -0.00000 1.94466 A47 1.93746 0.00000 0.00000 0.00000 0.00000 1.93746 A48 1.94433 -0.00000 -0.00000 0.00000 -0.00000 1.94433 A49 1.87347 0.00000 -0.00000 0.00000 -0.00000 1.87346 A50 1.88674 -0.00000 -0.00000 -0.00000 -0.00000 1.88674 A51 1.87397 -0.00000 0.00001 -0.00000 0.00001 1.87398 D1 3.11538 0.00049 -0.00001 0.00000 -0.00001 3.11537 D2 0.01375 -0.00042 0.00000 -0.00000 0.00000 0.01375 D3 -0.01738 0.00054 -0.00000 -0.00000 -0.00001 -0.01739 D4 -3.11901 -0.00036 0.00001 -0.00000 0.00000 -3.11901 D5 -0.00484 0.00018 0.00000 0.00000 0.00000 -0.00483 D6 -3.14011 0.00012 0.00001 -0.00000 0.00001 -3.14010 D7 3.12791 0.00012 -0.00000 0.00000 0.00000 3.12791 D8 -0.00736 0.00006 0.00000 0.00000 0.00001 -0.00736 D9 1.04720 -0.00240 -0.00000 0.00000 -0.00000 1.04720 D10 -2.13617 -0.00147 -0.00001 -0.00000 -0.00001 -2.13618 D11 -2.13552 -0.00147 -0.00001 -0.00000 -0.00001 -2.13553 D12 0.96430 -0.00054 -0.00002 -0.00000 -0.00002 0.96428 D13 -0.01890 0.00042 -0.00000 -0.00000 -0.00001 -0.01891 D14 -3.13777 0.00036 -0.00001 -0.00000 -0.00001 -3.13778 D15 -3.12056 -0.00049 0.00001 -0.00000 0.00000 -3.12055 D16 0.04376 -0.00054 0.00001 -0.00000 0.00000 0.04376 D17 3.11698 0.00049 -0.00001 0.00000 -0.00001 3.11697 D18 -0.01331 0.00054 0.00000 -0.00001 -0.00001 -0.01332 D19 0.01613 -0.00042 -0.00000 0.00000 0.00000 0.01613 D20 -3.11416 -0.00036 0.00001 -0.00001 -0.00000 -3.11416 D21 -3.11790 -0.00048 0.00000 0.00001 0.00001 -3.11789 D22 0.04146 -0.00054 0.00000 0.00001 0.00001 0.04147 D23 -0.01703 0.00042 -0.00001 0.00001 -0.00000 -0.01703 D24 -3.14086 0.00036 -0.00001 0.00001 -0.00000 -3.14086 D25 -0.00678 0.00018 0.00000 -0.00001 -0.00000 -0.00678 D26 -3.13754 0.00012 0.00000 -0.00000 0.00000 -3.13754 D27 3.12347 0.00012 -0.00000 0.00001 0.00000 3.12347 D28 -0.00730 0.00006 -0.00000 0.00001 0.00001 -0.00729 D29 -0.00208 0.00007 -0.00000 0.00000 -0.00000 -0.00208 D30 -3.14086 -0.00001 -0.00001 0.00001 0.00000 -3.14086 D31 3.12853 0.00013 -0.00000 0.00000 -0.00000 3.12852 D32 -0.01025 0.00005 -0.00001 0.00001 -0.00000 -0.01026 D33 0.00119 -0.00007 -0.00000 0.00001 0.00000 0.00119 D34 3.13936 -0.00013 0.00000 -0.00001 -0.00000 3.13936 D35 3.14008 0.00001 0.00000 -0.00000 -0.00000 3.14008 D36 -0.00493 -0.00005 0.00001 -0.00002 -0.00001 -0.00493 D37 -3.13920 0.00004 -0.00001 0.00001 0.00000 -3.13920 D38 0.00249 0.00004 -0.00001 0.00001 0.00000 0.00249 D39 0.00521 -0.00004 -0.00001 0.00002 0.00000 0.00521 D40 -3.13629 -0.00004 -0.00002 0.00002 0.00000 -3.13628 D41 0.00856 -0.00018 0.00001 -0.00001 -0.00000 0.00856 D42 3.13229 -0.00012 0.00001 -0.00001 -0.00000 3.13229 D43 -3.12953 -0.00012 -0.00000 0.00000 0.00000 -3.12952 D44 -0.00580 -0.00006 0.00000 0.00000 0.00000 -0.00579 D45 1.04079 0.00000 -0.00001 0.00001 -0.00000 1.04079 D46 3.14099 -0.00000 -0.00001 0.00001 -0.00000 3.14099 D47 -1.04185 -0.00000 -0.00001 0.00001 -0.00000 -1.04185 D48 -2.10070 0.00000 -0.00002 0.00001 -0.00000 -2.10070 D49 -0.00050 -0.00000 -0.00001 0.00001 -0.00000 -0.00050 D50 2.09984 -0.00000 -0.00001 0.00001 -0.00000 2.09984 D51 0.00064 0.00007 -0.00001 0.00000 -0.00000 0.00063 D52 -3.11901 -0.00000 -0.00000 -0.00001 -0.00001 -3.11903 D53 3.13590 0.00013 -0.00001 0.00000 -0.00001 3.13589 D54 0.01624 0.00006 -0.00001 -0.00001 -0.00001 0.01623 D55 -0.00583 -0.00007 0.00001 -0.00001 -0.00000 -0.00583 D56 3.13225 -0.00013 0.00001 -0.00000 0.00000 3.13226 D57 3.11382 0.00000 0.00000 0.00000 0.00001 3.11382 D58 -0.03129 -0.00006 0.00000 0.00001 0.00001 -0.03128 D59 -0.55030 0.00004 -0.00043 0.00000 -0.00043 -0.55073 D60 1.53678 0.00004 -0.00043 0.00000 -0.00043 1.53634 D61 -2.65891 0.00004 -0.00043 0.00000 -0.00042 -2.65934 D62 2.61396 -0.00004 -0.00042 -0.00001 -0.00043 2.61353 D63 -1.58214 -0.00004 -0.00043 -0.00001 -0.00044 -1.58258 D64 0.50535 -0.00004 -0.00042 -0.00001 -0.00043 0.50492 D65 0.01531 -0.00018 -0.00000 0.00001 0.00001 0.01532 D66 3.13414 -0.00012 0.00000 0.00000 0.00001 3.13415 D67 -3.12278 -0.00012 -0.00000 0.00000 0.00000 -3.12277 D68 -0.00395 -0.00006 0.00000 0.00000 0.00000 -0.00394 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-2.133703D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3978 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4846 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3976 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3982 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4014 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3887 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3991 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4967 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3845 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2164 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5163 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.396 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3959 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5077 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3894 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.084 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.8637 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.4719 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9958 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.0378 -DE/DX = 0.0 ! ! A6 A(3,2,22) 120.9261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8562 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.8157 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.2862 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8563 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3789 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.7616 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.682 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.9127 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4024 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.5469 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7556 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.6973 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7344 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3517 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9135 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8871 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2757 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.8295 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6852 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9681 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3467 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9481 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6928 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9573 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4011 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4144 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.403 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2229 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2916 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4845 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7826 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.0845 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1207 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2493 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.477 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2735 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.8357 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.4887 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.6629 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4211 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0082 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4021 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3418 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1025 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3707 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 178.498 -DE/DX = 0.0005 ! ! D2 D(19,1,2,22) 0.7878 -DE/DX = -0.0004 ! ! D3 D(30,1,2,3) -0.9958 -DE/DX = 0.0005 ! ! D4 D(30,1,2,22) -178.7061 -DE/DX = -0.0004 ! ! D5 D(2,1,19,20) -0.277 -DE/DX = 0.0002 ! ! D6 D(2,1,19,29) -179.9148 -DE/DX = 0.0001 ! ! D7 D(30,1,19,20) 179.2159 -DE/DX = 0.0001 ! ! D8 D(30,1,19,29) -0.422 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 59.9999 -DE/DX = -0.0024 ! ! D10 D(1,2,3,8) -122.3937 -DE/DX = -0.0015 ! ! D11 D(22,2,3,4) -122.3561 -DE/DX = -0.0015 ! ! D12 D(22,2,3,8) 55.2503 -DE/DX = -0.0005 ! ! D13 D(1,2,22,21) -1.0828 -DE/DX = 0.0004 ! ! D14 D(1,2,22,23) -179.7809 -DE/DX = 0.0004 ! ! D15 D(3,2,22,21) -178.7947 -DE/DX = -0.0005 ! ! D16 D(3,2,22,23) 2.5072 -DE/DX = -0.0005 ! ! D17 D(2,3,4,5) 178.5897 -DE/DX = 0.0005 ! ! D18 D(2,3,4,18) -0.7626 -DE/DX = 0.0005 ! ! D19 D(8,3,4,5) 0.9241 -DE/DX = -0.0004 ! ! D20 D(8,3,4,18) -178.4282 -DE/DX = -0.0004 ! ! D21 D(2,3,8,7) -178.6423 -DE/DX = -0.0005 ! ! D22 D(2,3,8,9) 2.3756 -DE/DX = -0.0005 ! ! D23 D(4,3,8,7) -0.9757 -DE/DX = 0.0004 ! ! D24 D(4,3,8,9) -179.9578 -DE/DX = 0.0004 ! ! D25 D(3,4,5,6) -0.3883 -DE/DX = 0.0002 ! ! D26 D(3,4,5,17) -179.768 -DE/DX = 0.0001 ! ! D27 D(18,4,5,6) 178.9616 -DE/DX = 0.0001 ! ! D28 D(18,4,5,17) -0.4181 -DE/DX = 0.0001 ! ! D29 D(4,5,6,7) -0.1191 -DE/DX = 0.0001 ! ! D30 D(4,5,6,11) -179.958 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.2513 -DE/DX = 0.0001 ! ! D32 D(17,5,6,11) -0.5875 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.068 -DE/DX = -0.0001 ! ! D34 D(5,6,7,10) 179.8723 -DE/DX = -0.0001 ! ! D35 D(11,6,7,8) 179.9135 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.2822 -DE/DX = -0.0001 ! ! D37 D(5,6,11,12) -179.8631 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.1427 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.2983 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.696 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.4905 -DE/DX = -0.0002 ! ! D42 D(6,7,8,9) 179.467 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) -179.3087 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) -0.3322 -DE/DX = -0.0001 ! ! D45 D(6,11,13,14) 59.633 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9657 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6936 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3612 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0285 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3122 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.0366 -DE/DX = 0.0001 ! ! D52 D(1,19,20,25) -178.7064 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) 179.6737 -DE/DX = 0.0001 ! ! D54 D(29,19,20,25) 0.9308 -DE/DX = 0.0001 ! ! D55 D(19,20,21,22) -0.3339 -DE/DX = -0.0001 ! ! D56 D(19,20,21,24) 179.4649 -DE/DX = -0.0001 ! ! D57 D(25,20,21,22) 178.4086 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.7926 -DE/DX = -0.0001 ! ! D59 D(19,20,25,26) -31.53 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 88.0507 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.3446 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.7691 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -90.6502 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 28.9545 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.8773 -DE/DX = -0.0002 ! ! D66 D(20,21,22,23) 179.5731 -DE/DX = -0.0001 ! ! D67 D(24,21,22,2) -178.922 -DE/DX = -0.0001 ! ! D68 D(24,21,22,23) -0.2261 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03346921 RMS(Int)= 0.01316427 Iteration 2 RMS(Cart)= 0.00198748 RMS(Int)= 0.01315019 Iteration 3 RMS(Cart)= 0.00001840 RMS(Int)= 0.01315019 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.01315019 Iteration 1 RMS(Cart)= 0.02099765 RMS(Int)= 0.00777448 Iteration 2 RMS(Cart)= 0.01251435 RMS(Int)= 0.00866238 Iteration 3 RMS(Cart)= 0.00743018 RMS(Int)= 0.00986931 Iteration 4 RMS(Cart)= 0.00440203 RMS(Int)= 0.01074335 Iteration 5 RMS(Cart)= 0.00260474 RMS(Int)= 0.01130219 Iteration 6 RMS(Cart)= 0.00154015 RMS(Int)= 0.01164485 Iteration 7 RMS(Cart)= 0.00091028 RMS(Int)= 0.01185123 Iteration 8 RMS(Cart)= 0.00053788 RMS(Int)= 0.01197444 Iteration 9 RMS(Cart)= 0.00031778 RMS(Int)= 0.01204766 Iteration 10 RMS(Cart)= 0.00018773 RMS(Int)= 0.01209106 Iteration 11 RMS(Cart)= 0.00011090 RMS(Int)= 0.01211675 Iteration 12 RMS(Cart)= 0.00006551 RMS(Int)= 0.01213194 Iteration 13 RMS(Cart)= 0.00003869 RMS(Int)= 0.01214092 Iteration 14 RMS(Cart)= 0.00002286 RMS(Int)= 0.01214622 Iteration 15 RMS(Cart)= 0.00001350 RMS(Int)= 0.01214936 Iteration 16 RMS(Cart)= 0.00000797 RMS(Int)= 0.01215121 Iteration 17 RMS(Cart)= 0.00000471 RMS(Int)= 0.01215230 Iteration 18 RMS(Cart)= 0.00000278 RMS(Int)= 0.01215295 Iteration 19 RMS(Cart)= 0.00000164 RMS(Int)= 0.01215333 Iteration 20 RMS(Cart)= 0.00000097 RMS(Int)= 0.01215356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142632 -0.735663 0.122577 2 6 0 0.051804 -0.013878 1.304940 3 6 0 1.321150 -0.123606 2.067126 4 6 0 2.500886 0.451366 1.582250 5 6 0 3.671503 0.419258 2.328608 6 6 0 3.692669 -0.166524 3.596989 7 6 0 2.506400 -0.709859 4.100802 8 6 0 1.339887 -0.675908 3.355751 9 1 0 0.429379 -1.100614 3.762124 10 1 0 2.523292 -1.155368 5.087295 11 6 0 4.926673 -0.225294 4.442001 12 8 0 4.901488 -0.743785 5.542189 13 6 0 6.213088 0.372614 3.905879 14 1 0 6.090593 1.438201 3.694525 15 1 0 6.995798 0.239459 4.649476 16 1 0 6.511488 -0.113746 2.973354 17 1 0 4.566540 0.869353 1.918049 18 1 0 2.496441 0.933378 0.611576 19 6 0 -1.358823 -0.696538 -0.548014 20 6 0 -2.434105 0.042987 -0.053514 21 6 0 -2.249113 0.737968 1.142494 22 6 0 -1.036650 0.697029 1.819970 23 1 0 -0.923338 1.244815 2.748644 24 1 0 -3.066857 1.320653 1.553478 25 6 0 -3.761606 0.060238 -0.768088 26 1 0 -3.634553 -0.041409 -1.847763 27 1 0 -4.397544 -0.766541 -0.435007 28 1 0 -4.305101 0.987322 -0.576130 29 1 0 -1.476343 -1.260509 -1.467635 30 1 0 0.667894 -1.337083 -0.273697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398843 0.000000 3 C 2.509690 1.484658 0.000000 4 C 3.244668 2.508257 1.399097 0.000000 5 C 4.555002 3.786519 2.426361 1.388678 0.000000 6 C 5.206246 4.304961 2.822486 2.421014 1.397276 7 C 4.779573 3.785007 2.425768 2.773370 2.402715 8 C 3.557365 2.510631 1.402121 2.400827 2.773237 9 H 3.702254 2.713174 2.150075 3.384026 3.856987 10 H 5.650816 4.660200 3.410440 3.855831 3.377601 11 C 6.679502 5.800879 4.318584 3.810576 2.541127 12 O 7.403743 6.481241 5.027873 4.782509 3.632167 13 C 7.479093 6.698931 5.249600 4.380171 2.991590 14 H 7.505837 6.654744 5.275912 4.280368 2.959049 15 H 8.508869 7.711624 6.245156 5.445825 4.058287 16 H 7.265743 6.672413 5.268866 4.282459 2.960626 17 H 5.289244 4.640996 3.397167 2.134105 1.082699 18 H 3.160621 2.711880 2.148755 1.083772 2.143196 19 C 1.389369 2.426795 3.788069 4.555553 5.901198 20 C 2.426552 2.833438 4.315879 5.215039 6.564642 21 C 2.765697 2.426083 3.787352 4.778913 6.046663 22 C 2.394372 1.398348 2.508735 3.554015 4.743688 23 H 3.380536 2.149300 2.715653 3.703423 4.687274 24 H 3.850585 3.401292 4.648045 5.635268 6.842429 25 C 3.810999 4.341086 5.822941 6.700438 8.060368 26 H 4.069121 4.850724 6.316020 7.046377 8.428093 27 H 4.291402 4.836384 6.275150 7.289784 8.611225 28 H 4.558839 4.850097 6.314718 7.160119 8.508020 29 H 2.140800 3.402425 4.648985 5.296288 6.613124 30 H 1.084293 2.150007 2.716380 3.162743 4.344927 6 7 8 9 10 6 C 0.000000 7 C 1.398668 0.000000 8 C 2.419350 1.384561 0.000000 9 H 3.398361 2.140423 1.083762 0.000000 10 H 2.136882 1.082558 2.151413 2.478618 0.000000 11 C 1.496751 2.491775 3.774656 4.631854 2.656630 12 O 2.361837 2.795566 4.179728 4.826564 2.456042 13 C 2.595880 3.866429 5.014991 5.970122 4.164741 14 H 2.886987 4.198292 5.210896 6.204796 4.625153 15 H 3.490445 4.621356 5.873751 6.760255 4.705372 16 H 2.887464 4.203239 5.216101 6.211933 4.632432 17 H 2.157668 3.391533 3.855660 4.939381 4.280009 18 H 3.399035 3.856815 3.384954 4.282035 4.939194 19 C 6.555879 6.045794 4.745823 4.683827 6.858429 20 C 7.134944 6.498747 5.136430 4.905758 7.241530 21 C 6.492105 5.784695 4.447299 4.173388 6.474722 22 C 5.125425 4.442380 3.145076 3.025347 5.174937 23 H 4.900928 4.172792 3.029842 2.891024 4.807227 24 H 7.216566 6.455466 5.162735 4.792110 7.061750 25 C 8.641269 7.974149 6.600999 6.279710 8.675434 26 H 9.129577 8.575754 7.226631 7.007731 9.341038 27 H 9.059170 8.260825 6.877221 6.405209 8.862561 28 H 9.094537 8.435085 7.077563 6.752423 9.126470 29 H 7.318874 6.868258 5.615867 5.568459 7.679535 30 H 5.049919 4.786414 3.749882 4.049773 5.675892 11 12 13 14 15 11 C 0.000000 12 O 1.216504 0.000000 13 C 1.516504 2.375743 0.000000 14 H 2.163479 3.096594 1.093229 0.000000 15 H 2.130802 2.479887 1.087797 1.779974 0.000000 16 H 2.163562 3.096444 1.093248 1.762322 1.780083 17 H 2.774577 3.981055 2.628562 2.408774 3.709279 18 H 4.681955 5.736556 4.998035 4.762074 6.085258 19 C 8.039265 8.734089 8.849525 8.834594 9.883809 20 C 8.629176 9.259688 9.516270 9.416204 10.539439 21 C 7.956540 8.525491 8.909468 8.749507 9.900293 22 C 6.579282 7.154883 7.550825 7.406814 8.528522 23 H 6.265087 6.759218 7.282068 7.080065 8.205889 24 H 8.638868 9.146925 9.620288 9.405147 10.583534 25 C 10.134730 10.747802 11.019894 10.903188 12.045906 26 H 10.624949 11.312326 11.412793 11.290911 12.461836 27 H 10.536564 11.054383 11.520698 11.485423 12.516878 28 H 10.577227 11.188916 11.449828 11.247766 12.473033 29 H 8.774628 9.491121 9.522032 9.549317 10.556805 30 H 6.450665 7.218022 7.151300 7.270120 8.171014 16 17 18 19 20 16 H 0.000000 17 H 2.421358 0.000000 18 H 4.774418 2.448730 0.000000 19 C 8.641845 6.606316 4.343310 0.000000 20 C 9.445111 7.319766 5.054248 1.395585 0.000000 21 C 8.990305 6.860894 4.779157 2.389193 1.395584 22 C 7.678674 5.606697 3.741498 2.766436 2.427054 23 H 7.561271 5.565036 4.044619 3.850513 3.402777 24 H 9.788679 7.655412 5.655744 3.376789 2.148308 25 C 10.934583 8.787947 6.467534 2.528736 1.507704 26 H 11.233457 9.070213 6.677398 2.701386 2.160446 27 H 11.447709 9.411048 7.177192 3.041627 2.157769 28 H 11.437210 9.216336 6.904674 3.393630 2.159982 29 H 9.211021 7.246766 4.991921 1.085162 2.148522 30 H 6.796137 4.987138 3.046684 2.143159 3.402275 21 22 23 24 25 21 C 0.000000 22 C 1.389502 0.000000 23 H 2.143429 1.084133 0.000000 24 H 1.084958 2.140482 2.455371 0.000000 25 C 2.529284 3.811683 4.671872 2.731481 0.000000 26 H 3.386519 4.554849 5.489263 3.707550 1.091866 27 H 3.060689 4.303785 5.123601 3.175087 1.094954 28 H 2.691269 4.063045 4.749394 2.485877 1.091659 29 H 3.376960 3.851445 4.935531 4.280099 2.730597 30 H 3.849722 3.380313 4.281677 4.934621 4.670910 26 27 28 29 30 26 H 0.000000 27 H 1.761774 0.000000 28 H 1.767759 1.761958 0.000000 29 H 2.507702 3.137473 3.721477 0.000000 30 H 4.761041 5.100020 5.497727 2.455424 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2324829 0.1992985 0.1916373 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8570252702 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.22D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.99D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.007849 0.002625 -0.018911 Rot= 0.999998 -0.002118 0.000176 0.000059 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) = -655.456085443 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0043 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 0.002569280 0.003660629 -0.001844027 2 6 -0.005824923 -0.011829096 0.002164411 3 6 0.001590914 0.012688648 0.004846357 4 6 0.000195680 -0.004164496 -0.002683922 5 6 0.000351789 0.000130880 -0.000050857 6 6 -0.000102562 0.000038810 -0.000026063 7 6 0.000114400 -0.000165772 0.000092454 8 6 -0.000533563 -0.002495593 -0.001598753 9 1 -0.000038350 -0.000005633 -0.000027369 10 1 -0.000090176 0.000109929 0.000002403 11 6 0.000202567 -0.000053489 0.000277493 12 8 -0.000003165 0.000124257 -0.000303296 13 6 -0.000057187 -0.000032275 -0.000027077 14 1 -0.000001511 -0.000082198 0.000010586 15 1 -0.000007106 -0.000001982 -0.000004794 16 1 -0.000050823 0.000046448 0.000083065 17 1 -0.000128077 0.000003086 0.000016781 18 1 0.000007914 -0.000333174 -0.000145177 19 6 -0.000174459 -0.000105612 -0.000215113 20 6 -0.000033363 -0.000101870 -0.000007083 21 6 -0.000036977 0.000057390 -0.000094484 22 6 0.001835740 0.002191885 -0.000577483 23 1 0.000020999 -0.000014441 -0.000021803 24 1 0.000071980 -0.000118555 0.000059706 25 6 -0.000150765 -0.000025976 -0.000072545 26 1 -0.000035451 0.000038979 0.000173528 27 1 0.000104449 0.000139198 -0.000056397 28 1 0.000047675 -0.000108234 -0.000057669 29 1 0.000055928 0.000071194 0.000179399 30 1 0.000099141 0.000337063 -0.000092271 ------------------------------------------------------------------- Cartesian Forces: Max 0.012688648 RMS 0.002191334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004263747 RMS 0.000655431 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 7 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00003 0.00144 0.00434 0.01395 0.01622 Eigenvalues --- 0.01746 0.01861 0.01940 0.02039 0.02138 Eigenvalues --- 0.02151 0.02155 0.02188 0.02204 0.02208 Eigenvalues --- 0.02227 0.02262 0.02390 0.02425 0.02584 Eigenvalues --- 0.02634 0.03556 0.06781 0.06955 0.07161 Eigenvalues --- 0.07167 0.12716 0.13507 0.14828 0.14951 Eigenvalues --- 0.15793 0.15991 0.15994 0.15999 0.16001 Eigenvalues --- 0.16024 0.16030 0.16044 0.16099 0.16223 Eigenvalues --- 0.20360 0.21426 0.21955 0.22053 0.22743 Eigenvalues --- 0.22966 0.23535 0.24068 0.24454 0.25580 Eigenvalues --- 0.26133 0.26854 0.30873 0.31344 0.31771 Eigenvalues --- 0.33215 0.34208 0.34296 0.34432 0.34512 Eigenvalues --- 0.34688 0.35069 0.35363 0.35401 0.35500 Eigenvalues --- 0.35588 0.35608 0.35700 0.35802 0.36011 Eigenvalues --- 0.40140 0.41988 0.42283 0.42898 0.44909 Eigenvalues --- 0.45496 0.45540 0.45861 0.47254 0.48010 Eigenvalues --- 0.48048 0.50832 0.908421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.00271870D-04 EMin= 3.31802166D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04488042 RMS(Int)= 0.00065030 Iteration 2 RMS(Cart)= 0.00179319 RMS(Int)= 0.00014283 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00014283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014283 Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000857 Iteration 2 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000955 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00001088 Iteration 4 RMS(Cart)= 0.00000487 RMS(Int)= 0.00001185 Iteration 5 RMS(Cart)= 0.00000288 RMS(Int)= 0.00001246 Iteration 6 RMS(Cart)= 0.00000171 RMS(Int)= 0.00001284 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001307 Iteration 8 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64343 -0.00091 0.00000 -0.00319 -0.00313 2.64030 R2 2.62553 0.00013 0.00000 0.00037 0.00037 2.62589 R3 2.04902 -0.00008 0.00000 -0.00041 -0.00041 2.04861 R4 2.80560 0.00105 0.00000 0.00685 0.00685 2.81245 R5 2.64249 -0.00080 0.00000 -0.00302 -0.00296 2.63954 R6 2.64391 -0.00078 0.00000 -0.00256 -0.00249 2.64142 R7 2.64962 -0.00071 0.00000 -0.00333 -0.00327 2.64636 R8 2.62422 0.00013 0.00000 0.00047 0.00047 2.62469 R9 2.04803 -0.00002 0.00000 -0.00028 -0.00028 2.04775 R10 2.64047 0.00030 0.00000 0.00059 0.00052 2.64099 R11 2.04600 -0.00011 0.00000 -0.00038 -0.00038 2.04562 R12 2.64310 0.00033 0.00000 0.00000 -0.00006 2.64304 R13 2.82845 0.00009 0.00000 0.00273 0.00273 2.83118 R14 2.61644 0.00010 0.00000 0.00128 0.00128 2.61772 R15 2.04574 -0.00004 0.00000 -0.00018 -0.00018 2.04556 R16 2.04801 0.00002 0.00000 0.00001 0.00001 2.04802 R17 2.29886 -0.00033 0.00000 -0.00111 -0.00111 2.29775 R18 2.86578 -0.00015 0.00000 -0.00067 -0.00067 2.86511 R19 2.06590 -0.00008 0.00000 -0.00027 -0.00027 2.06563 R20 2.05564 -0.00001 0.00000 0.00005 0.00005 2.05569 R21 2.06594 -0.00011 0.00000 -0.00036 -0.00036 2.06558 R22 2.63727 0.00019 0.00000 0.00072 0.00066 2.63794 R23 2.05066 -0.00020 0.00000 -0.00058 -0.00058 2.05008 R24 2.63727 0.00023 0.00000 -0.00008 -0.00013 2.63714 R25 2.84915 0.00004 0.00000 0.00037 0.00037 2.84951 R26 2.62578 0.00004 0.00000 0.00105 0.00104 2.62682 R27 2.05027 -0.00010 0.00000 -0.00038 -0.00038 2.04989 R28 2.04872 -0.00002 0.00000 -0.00016 -0.00016 2.04856 R29 2.06333 -0.00018 0.00000 -0.00048 -0.00048 2.06285 R30 2.06916 -0.00018 0.00000 -0.00052 -0.00052 2.06864 R31 2.06294 -0.00013 0.00000 -0.00037 -0.00037 2.06257 A1 2.11193 -0.00042 0.00000 -0.00333 -0.00324 2.10869 A2 2.08427 0.00012 0.00000 0.00086 0.00082 2.08509 A3 2.08698 0.00029 0.00000 0.00247 0.00243 2.08941 A4 2.11137 -0.00009 0.00000 0.00267 0.00195 2.11332 A5 2.05493 0.00112 0.00000 0.00695 0.00646 2.06139 A6 2.11063 -0.00076 0.00000 -0.00263 -0.00337 2.10726 A7 2.10905 -0.00014 0.00000 0.00176 0.00099 2.11004 A8 2.10872 -0.00076 0.00000 -0.00179 -0.00256 2.10616 A9 2.05909 0.00118 0.00000 0.00722 0.00672 2.06581 A10 2.11185 -0.00042 0.00000 -0.00321 -0.00310 2.10875 A11 2.08256 0.00012 0.00000 0.00034 0.00029 2.08285 A12 2.08876 0.00030 0.00000 0.00287 0.00282 2.09158 A13 2.10638 -0.00021 0.00000 -0.00075 -0.00078 2.10560 A14 2.07538 0.00005 0.00000 0.00066 0.00067 2.07605 A15 2.10131 0.00016 0.00000 0.00017 0.00017 2.10149 A16 2.06802 0.00015 0.00000 0.00224 0.00214 2.07016 A17 2.14294 -0.00008 0.00000 -0.00080 -0.00076 2.14218 A18 2.07218 -0.00007 0.00000 -0.00138 -0.00134 2.07084 A19 2.10739 -0.00011 0.00000 -0.00097 -0.00099 2.10640 A20 2.06562 0.00012 0.00000 0.00024 0.00025 2.06587 A21 2.11017 -0.00001 0.00000 0.00074 0.00075 2.11092 A22 2.11236 -0.00053 0.00000 -0.00300 -0.00291 2.10945 A23 2.08031 0.00023 0.00000 0.00127 0.00120 2.08150 A24 2.09029 0.00030 0.00000 0.00195 0.00188 2.09218 A25 2.10627 -0.00002 0.00000 -0.00030 -0.00030 2.10597 A26 2.07636 0.00002 0.00000 -0.00039 -0.00039 2.07597 A27 2.10056 0.00001 0.00000 0.00069 0.00069 2.10124 A28 1.93649 -0.00001 0.00000 -0.00030 -0.00030 1.93619 A29 1.89699 0.00001 0.00000 0.00038 0.00038 1.89737 A30 1.93659 -0.00003 0.00000 -0.00024 -0.00024 1.93635 A31 1.90932 0.00001 0.00000 0.00010 0.00010 1.90941 A32 1.87476 0.00001 0.00000 0.00005 0.00005 1.87481 A33 1.90947 0.00001 0.00000 0.00002 0.00002 1.90948 A34 2.11572 -0.00013 0.00000 -0.00001 -0.00005 2.11567 A35 2.08196 0.00002 0.00000 0.00050 0.00051 2.08247 A36 2.08545 0.00012 0.00000 -0.00042 -0.00041 2.08504 A37 2.05490 0.00004 0.00000 0.00136 0.00127 2.05617 A38 2.11358 0.00001 0.00000 -0.00075 -0.00071 2.11288 A39 2.11436 -0.00004 0.00000 -0.00049 -0.00045 2.11390 A40 2.11629 -0.00003 0.00000 -0.00065 -0.00069 2.11560 A41 2.08538 0.00007 0.00000 0.00031 0.00033 2.08570 A42 2.08152 -0.00004 0.00000 0.00035 0.00036 2.08188 A43 2.11135 -0.00051 0.00000 -0.00276 -0.00269 2.10866 A44 2.08406 0.00024 0.00000 0.00109 0.00103 2.08509 A45 2.08744 0.00028 0.00000 0.00193 0.00187 2.08931 A46 1.94458 0.00001 0.00000 0.00018 0.00018 1.94476 A47 1.93752 -0.00000 0.00000 -0.00060 -0.00060 1.93693 A48 1.94414 0.00004 0.00000 0.00050 0.00050 1.94464 A49 1.87348 -0.00000 0.00000 -0.00023 -0.00023 1.87325 A50 1.88690 -0.00004 0.00000 0.00003 0.00003 1.88694 A51 1.87403 -0.00001 0.00000 0.00010 0.00010 1.87413 D1 3.07305 0.00123 0.00000 0.03397 0.03415 3.10720 D2 0.05029 -0.00125 0.00000 -0.03201 -0.03211 0.01818 D3 -0.06490 0.00130 0.00000 0.03232 0.03247 -0.03243 D4 -3.08766 -0.00117 0.00000 -0.03366 -0.03378 -3.12144 D5 -0.02065 0.00053 0.00000 0.01251 0.01250 -0.00816 D6 3.13239 0.00036 0.00000 0.00575 0.00573 3.13812 D7 3.11730 0.00046 0.00000 0.01416 0.01417 3.13147 D8 -0.01285 0.00028 0.00000 0.00740 0.00740 -0.00544 D9 1.25663 -0.00426 0.00000 0.00000 0.00001 1.25664 D10 -2.00799 -0.00146 0.00000 0.07013 0.07005 -1.93794 D11 -2.00759 -0.00158 0.00000 0.06875 0.06868 -1.93891 D12 1.01097 0.00122 0.00000 0.13889 0.13872 1.14969 D13 -0.05543 0.00127 0.00000 0.03332 0.03341 -0.02202 D14 3.11406 0.00101 0.00000 0.02211 0.02219 3.13625 D15 -3.07824 -0.00125 0.00000 -0.03300 -0.03298 -3.11122 D16 0.09125 -0.00151 0.00000 -0.04422 -0.04420 0.04705 D17 3.07466 0.00130 0.00000 0.03629 0.03644 3.11110 D18 -0.06074 0.00137 0.00000 0.03499 0.03511 -0.02562 D19 0.05269 -0.00129 0.00000 -0.03129 -0.03139 0.02130 D20 -3.08271 -0.00122 0.00000 -0.03259 -0.03271 -3.11542 D21 -3.07571 -0.00133 0.00000 -0.03561 -0.03562 -3.11133 D22 0.08882 -0.00158 0.00000 -0.04696 -0.04697 0.04185 D23 -0.05371 0.00131 0.00000 0.03222 0.03230 -0.02141 D24 3.11082 0.00106 0.00000 0.02087 0.02095 3.13177 D25 -0.02235 0.00055 0.00000 0.01287 0.01284 -0.00951 D26 3.13509 0.00038 0.00000 0.00684 0.00682 -3.14128 D27 3.11303 0.00048 0.00000 0.01416 0.01416 3.12719 D28 -0.01271 0.00030 0.00000 0.00813 0.00814 -0.00458 D29 -0.00844 0.00026 0.00000 0.00579 0.00577 -0.00266 D30 -3.14003 -0.00002 0.00000 -0.00072 -0.00072 -3.14075 D31 3.11706 0.00044 0.00000 0.01191 0.01189 3.12896 D32 -0.01452 0.00016 0.00000 0.00540 0.00539 -0.00913 D33 0.00744 -0.00025 0.00000 -0.00488 -0.00488 0.00257 D34 -3.13236 -0.00037 0.00000 -0.00705 -0.00702 -3.13938 D35 3.13944 0.00002 0.00000 0.00136 0.00135 3.14080 D36 -0.00035 -0.00010 0.00000 -0.00081 -0.00079 -0.00114 D37 3.14038 0.00015 0.00000 0.00028 0.00027 3.14065 D38 -0.00112 0.00013 0.00000 -0.00000 -0.00002 -0.00113 D39 0.00881 -0.00013 0.00000 -0.00626 -0.00625 0.00256 D40 -3.13268 -0.00015 0.00000 -0.00655 -0.00654 -3.13922 D41 0.02433 -0.00058 0.00000 -0.01468 -0.01463 0.00970 D42 -3.14033 -0.00033 0.00000 -0.00327 -0.00322 3.13963 D43 -3.11911 -0.00046 0.00000 -0.01245 -0.01243 -3.13154 D44 -0.00058 -0.00021 0.00000 -0.00105 -0.00102 -0.00160 D45 1.04089 0.00000 0.00000 0.00071 0.00071 1.04160 D46 3.14099 0.00001 0.00000 0.00089 0.00089 -3.14131 D47 -1.04185 0.00002 0.00000 0.00100 0.00100 -1.04085 D48 -2.10060 -0.00001 0.00000 0.00042 0.00042 -2.10018 D49 -0.00050 -0.00000 0.00000 0.00060 0.00060 0.00010 D50 2.09985 0.00000 0.00000 0.00072 0.00072 2.10056 D51 -0.00535 0.00024 0.00000 0.00677 0.00675 0.00140 D52 -3.11890 0.00001 0.00000 0.00175 0.00174 -3.11716 D53 3.12477 0.00042 0.00000 0.01355 0.01353 3.13830 D54 0.01122 0.00019 0.00000 0.00853 0.00853 0.01974 D55 0.00017 -0.00022 0.00000 -0.00544 -0.00543 -0.00526 D56 -3.13979 -0.00035 0.00000 -0.00778 -0.00774 3.13565 D57 3.11371 0.00001 0.00000 -0.00042 -0.00043 3.11328 D58 -0.02625 -0.00012 0.00000 -0.00276 -0.00274 -0.02899 D59 -0.55389 0.00011 0.00000 0.00419 0.00418 -0.54971 D60 1.53320 0.00012 0.00000 0.00361 0.00360 1.53680 D61 -2.66251 0.00013 0.00000 0.00367 0.00366 -2.65885 D62 2.61671 -0.00013 0.00000 -0.00103 -0.00102 2.61568 D63 -1.57939 -0.00012 0.00000 -0.00161 -0.00160 -1.58099 D64 0.50808 -0.00011 0.00000 -0.00155 -0.00154 0.50655 D65 0.03113 -0.00058 0.00000 -0.01523 -0.01517 0.01595 D66 -3.13841 -0.00032 0.00000 -0.00401 -0.00394 3.14083 D67 -3.11209 -0.00045 0.00000 -0.01289 -0.01287 -3.12496 D68 0.00155 -0.00019 0.00000 -0.00167 -0.00164 -0.00009 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.142612 0.001800 NO RMS Displacement 0.045507 0.001200 NO Predicted change in Energy=-4.221324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153958 -0.769916 0.169564 2 6 0 0.029133 -0.029638 1.340289 3 6 0 1.303818 -0.103873 2.104918 4 6 0 2.471464 0.486112 1.612674 5 6 0 3.651502 0.447041 2.344180 6 6 0 3.693745 -0.174301 3.595301 7 6 0 2.522702 -0.752475 4.095857 8 6 0 1.346431 -0.712701 3.365319 9 1 0 0.447120 -1.166560 3.765067 10 1 0 2.559423 -1.230835 5.066190 11 6 0 4.939859 -0.242900 4.424206 12 8 0 4.933678 -0.792460 5.508823 13 6 0 6.212327 0.384411 3.889402 14 1 0 6.075215 1.454004 3.710493 15 1 0 7.006347 0.238872 4.618588 16 1 0 6.503462 -0.071532 2.939595 17 1 0 4.537847 0.914034 1.934167 18 1 0 2.450115 0.983011 0.649931 19 6 0 -1.360813 -0.727860 -0.517908 20 6 0 -2.428828 0.044569 -0.058196 21 6 0 -2.245171 0.776436 1.115728 22 6 0 -1.041608 0.734524 1.809939 23 1 0 -0.925321 1.313466 2.719043 24 1 0 -3.055179 1.390409 1.494706 25 6 0 -3.747163 0.063152 -0.789909 26 1 0 -3.609256 -0.076672 -1.863712 27 1 0 -4.402096 -0.740272 -0.437931 28 1 0 -4.275481 1.005669 -0.635521 29 1 0 -1.475290 -1.309912 -1.426218 30 1 0 0.656283 -1.385490 -0.204339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397186 0.000000 3 C 2.512831 1.488284 0.000000 4 C 3.248539 2.511010 1.397778 0.000000 5 C 4.548787 3.789007 2.423298 1.388927 0.000000 6 C 5.186063 4.305275 2.817438 2.420935 1.397553 7 C 4.751903 3.785966 2.422850 2.775414 2.404454 8 C 3.530905 2.510497 1.400391 2.403042 2.775081 9 H 3.666914 2.710508 2.149262 3.385570 3.858845 10 H 5.617101 4.661286 3.408184 3.857774 3.378941 11 C 6.657829 5.802693 4.314999 3.811711 2.542123 12 O 7.375108 6.481754 5.023604 4.783014 3.632534 13 C 7.463192 6.700843 5.245594 4.380398 2.991564 14 H 7.502439 6.661394 5.269828 4.280734 2.958914 15 H 8.490078 7.713680 6.241382 5.446266 4.058479 16 H 7.244450 6.669068 5.266311 4.281203 2.959242 17 H 5.287962 4.644536 3.394737 2.134577 1.082498 18 H 3.175641 2.713522 2.147627 1.083622 2.145011 19 C 1.389563 2.423295 3.790624 4.549665 5.890267 20 C 2.426993 2.828929 4.316682 5.196117 6.550100 21 C 2.767599 2.423354 3.787976 4.751620 6.032276 22 C 2.396266 1.396782 2.508175 3.527363 4.732160 23 H 3.381615 2.148458 2.712021 3.666976 4.673170 24 H 3.852283 3.399023 4.648235 5.601379 6.825769 25 C 3.811262 4.336677 5.824116 6.680016 8.044261 26 H 4.068647 4.848268 6.315778 7.026887 8.408284 27 H 4.291457 4.827303 6.279215 7.277006 8.602923 28 H 4.559366 4.848235 6.314243 7.130609 8.486916 29 H 2.141036 3.399404 4.652622 5.295038 6.602028 30 H 1.084078 2.148844 2.719286 3.177942 4.338716 6 7 8 9 10 6 C 0.000000 7 C 1.398636 0.000000 8 C 2.419225 1.385237 0.000000 9 H 3.399113 2.142178 1.083765 0.000000 10 H 2.136929 1.082462 2.152388 2.481708 0.000000 11 C 1.498195 2.492013 3.775536 4.633823 2.656057 12 O 2.362439 2.794794 4.179630 4.828026 2.454625 13 C 2.596518 3.866324 5.015501 5.971480 4.163839 14 H 2.887221 4.199691 5.212979 6.208526 4.626778 15 H 3.491584 4.621589 5.874591 6.762189 4.704840 16 H 2.887044 4.200842 5.214145 6.209651 4.628373 17 H 2.157857 3.392781 3.857408 4.941165 4.280677 18 H 3.400175 3.858961 3.386279 4.282139 4.941296 19 C 6.540143 6.030682 4.733799 4.669577 6.841300 20 C 7.133152 6.512226 5.152329 4.935104 7.264203 21 C 6.505606 5.826779 4.491970 4.247666 6.536009 22 C 5.141697 4.487860 3.196310 3.106921 5.237674 23 H 4.931232 4.248834 3.111894 3.021306 4.911823 24 H 7.239392 6.516954 5.224599 4.894765 7.151935 25 C 8.640230 7.990442 6.619107 6.312845 8.702950 26 H 9.118343 8.577533 7.232298 7.023190 9.349237 27 H 9.062556 8.276969 6.892825 6.431315 8.888124 28 H 9.099492 8.467130 7.110936 6.810779 9.177547 29 H 7.295491 6.840174 5.592638 5.537657 7.644378 30 H 5.013025 4.730319 3.697487 3.980937 5.605742 11 12 13 14 15 11 C 0.000000 12 O 1.215915 0.000000 13 C 1.516149 2.375394 0.000000 14 H 2.162846 3.095756 1.093086 0.000000 15 H 2.130789 2.480348 1.087825 1.779941 0.000000 16 H 2.162935 3.095948 1.093058 1.762084 1.779960 17 H 2.774959 3.980825 2.628178 2.410477 3.708834 18 H 4.684744 5.738398 5.000672 4.767622 6.087958 19 C 8.022352 8.714716 8.832552 8.828047 9.865471 20 C 8.629722 9.268161 9.506239 9.407884 10.532454 21 C 7.975570 8.561343 8.909333 8.741895 9.907048 22 C 6.600582 7.191485 7.554224 7.401279 8.538370 23 H 6.303189 6.822438 7.292386 7.071791 8.226444 24 H 8.670080 9.203254 9.624617 9.395630 10.598065 25 C 10.136321 10.759326 11.008660 10.893448 12.038301 26 H 10.613807 11.307004 11.391856 11.278462 12.442299 27 H 10.543238 11.069023 11.517668 11.480345 12.517175 28 H 10.586890 11.215829 11.439186 11.235023 12.468892 29 H 8.747577 9.457135 9.498736 9.541234 10.529794 30 H 6.409209 7.161565 7.124667 7.263158 8.137720 16 17 18 19 20 16 H 0.000000 17 H 2.417823 0.000000 18 H 4.773284 2.452070 0.000000 19 C 8.615795 6.595656 4.337522 0.000000 20 C 9.422634 7.297948 5.018586 1.395936 0.000000 21 C 8.976866 6.833602 4.722854 2.390348 1.395513 22 C 7.671631 5.583724 3.687749 2.767550 2.427004 23 H 7.560005 5.533696 3.972907 3.851560 3.403482 24 H 9.777146 7.620637 5.584611 3.377654 2.148279 25 C 10.908834 8.762762 6.428494 2.528705 1.507898 26 H 11.195484 9.043267 6.645096 2.700135 2.160555 27 H 11.436175 9.396072 7.148842 3.042359 2.157304 28 H 11.407341 9.180765 6.847375 3.393264 2.160357 29 H 9.179019 7.238504 4.997669 1.084858 2.148334 30 H 6.767593 4.992751 3.091506 2.144640 3.403578 21 22 23 24 25 21 C 0.000000 22 C 1.390054 0.000000 23 H 2.145000 1.084051 0.000000 24 H 1.084757 2.141034 2.457889 0.000000 25 C 2.529073 3.811821 4.673203 2.731285 0.000000 26 H 3.386087 4.554840 5.489775 3.706520 1.091614 27 H 3.060488 4.303583 5.125650 3.176330 1.094676 28 H 2.691018 4.063463 4.750938 2.484960 1.091464 29 H 3.377433 3.852338 4.936371 4.280137 2.729762 30 H 3.851616 3.381510 4.281588 4.936326 4.672451 26 27 28 29 30 26 H 0.000000 27 H 1.761195 0.000000 28 H 1.767419 1.761642 0.000000 29 H 2.503217 3.141241 3.718627 0.000000 30 H 4.760394 5.104710 5.497805 2.458110 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2326991 0.1988567 0.1920906 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8037215150 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.26D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.93D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.005873 0.006572 0.008523 Rot= 0.999998 -0.001895 -0.000693 -0.000383 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456537901 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0043 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 0.001439151 0.002211979 -0.001222201 2 6 -0.001602144 -0.004877672 0.001710894 3 6 -0.000108971 0.005287249 0.001175659 4 6 0.000142972 -0.002526164 -0.001445138 5 6 0.000102595 0.000004203 0.000149451 6 6 0.000489186 -0.000026258 0.000265967 7 6 -0.000108494 0.000020603 -0.000115130 8 6 -0.000038461 -0.000394178 0.000061874 9 1 0.000023888 -0.000004269 -0.000042086 10 1 -0.000029996 -0.000029982 0.000002118 11 6 -0.000376182 0.000188276 -0.000560661 12 8 0.000037333 -0.000149719 0.000309987 13 6 0.000045701 -0.000000312 0.000045174 14 1 0.000009375 0.000008786 -0.000010456 15 1 -0.000024382 0.000001406 -0.000004480 16 1 -0.000000498 0.000003269 -0.000019117 17 1 -0.000009401 0.000012130 -0.000031382 18 1 0.000047973 -0.000024534 -0.000030142 19 6 -0.000280242 0.000132862 -0.000076225 20 6 -0.000032989 -0.000072136 -0.000170953 21 6 0.000154246 -0.000046325 0.000027387 22 6 0.000127610 0.000335261 -0.000070331 23 1 -0.000018424 -0.000021047 -0.000013268 24 1 -0.000028156 0.000026164 0.000022613 25 6 0.000011933 -0.000073919 0.000042277 26 1 0.000010793 0.000031109 -0.000002496 27 1 -0.000025421 0.000030785 -0.000014076 28 1 0.000007203 0.000010779 -0.000008204 29 1 0.000033121 -0.000063775 0.000029473 30 1 0.000000679 0.000005431 -0.000006527 ------------------------------------------------------------------- Cartesian Forces: Max 0.005287249 RMS 0.000925298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002571767 RMS 0.000339735 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 7 out of 31 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=-4.22D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.3993D+00 6.7280D-01 Trust test= 1.07D+00 RLast= 2.24D-01 DXMaxT set to 8.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00144 0.00434 0.01272 0.01617 Eigenvalues --- 0.01746 0.01848 0.01937 0.02042 0.02134 Eigenvalues --- 0.02150 0.02156 0.02187 0.02204 0.02208 Eigenvalues --- 0.02227 0.02256 0.02390 0.02422 0.02573 Eigenvalues --- 0.02632 0.03556 0.06780 0.06953 0.07163 Eigenvalues --- 0.07169 0.12731 0.13510 0.14832 0.14953 Eigenvalues --- 0.15799 0.15992 0.15996 0.16000 0.16002 Eigenvalues --- 0.16025 0.16031 0.16045 0.16103 0.16228 Eigenvalues --- 0.20427 0.21449 0.21962 0.22086 0.22759 Eigenvalues --- 0.22985 0.23516 0.24095 0.24617 0.25585 Eigenvalues --- 0.26239 0.26865 0.30872 0.31347 0.31771 Eigenvalues --- 0.33181 0.34208 0.34296 0.34432 0.34512 Eigenvalues --- 0.34689 0.35069 0.35363 0.35404 0.35507 Eigenvalues --- 0.35588 0.35609 0.35701 0.35803 0.36008 Eigenvalues --- 0.40301 0.41985 0.42301 0.42918 0.44914 Eigenvalues --- 0.45493 0.45550 0.45862 0.47310 0.47950 Eigenvalues --- 0.48041 0.50846 0.908871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.88687238D-06 EMin= 3.31724739D-05 Quartic linear search produced a step of 0.16401. Iteration 1 RMS(Cart)= 0.01547477 RMS(Int)= 0.00025316 Iteration 2 RMS(Cart)= 0.00026823 RMS(Int)= 0.00002776 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002776 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000254 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000277 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64030 -0.00026 -0.00051 -0.00067 -0.00117 2.63913 R2 2.62589 0.00022 0.00006 0.00093 0.00099 2.62688 R3 2.04861 -0.00000 -0.00007 -0.00003 -0.00009 2.04852 R4 2.81245 -0.00007 0.00112 -0.00061 0.00052 2.81297 R5 2.63954 -0.00004 -0.00049 0.00048 0.00001 2.63954 R6 2.64142 -0.00035 -0.00041 -0.00059 -0.00099 2.64043 R7 2.64636 0.00008 -0.00054 0.00039 -0.00013 2.64623 R8 2.62469 0.00017 0.00008 0.00037 0.00045 2.62514 R9 2.04775 0.00001 -0.00005 0.00000 -0.00005 2.04770 R10 2.64099 0.00003 0.00009 0.00001 0.00008 2.64107 R11 2.04562 0.00001 -0.00006 0.00008 0.00002 2.04564 R12 2.64304 0.00015 -0.00001 0.00027 0.00025 2.64329 R13 2.83118 -0.00039 0.00045 -0.00172 -0.00127 2.82991 R14 2.61772 -0.00004 0.00021 -0.00012 0.00008 2.61780 R15 2.04556 0.00001 -0.00003 0.00006 0.00003 2.04558 R16 2.04802 -0.00003 0.00000 -0.00010 -0.00009 2.04793 R17 2.29775 0.00034 -0.00018 0.00061 0.00042 2.29817 R18 2.86511 0.00003 -0.00011 0.00021 0.00010 2.86521 R19 2.06563 0.00001 -0.00004 0.00007 0.00003 2.06566 R20 2.05569 -0.00002 0.00001 -0.00008 -0.00007 2.05562 R21 2.06558 0.00002 -0.00006 0.00010 0.00004 2.06562 R22 2.63794 -0.00006 0.00011 -0.00069 -0.00059 2.63734 R23 2.05008 0.00001 -0.00009 0.00007 -0.00003 2.05006 R24 2.63714 0.00013 -0.00002 0.00067 0.00064 2.63777 R25 2.84951 -0.00001 0.00006 -0.00009 -0.00003 2.84948 R26 2.62682 -0.00001 0.00017 -0.00043 -0.00026 2.62656 R27 2.04989 0.00004 -0.00006 0.00023 0.00016 2.05006 R28 2.04856 -0.00002 -0.00003 -0.00004 -0.00006 2.04850 R29 2.06285 0.00000 -0.00008 -0.00014 -0.00022 2.06263 R30 2.06864 -0.00001 -0.00009 0.00006 -0.00003 2.06861 R31 2.06257 0.00000 -0.00006 0.00027 0.00021 2.06277 A1 2.10869 -0.00005 -0.00053 0.00013 -0.00038 2.10831 A2 2.08509 0.00003 0.00013 0.00039 0.00051 2.08560 A3 2.08941 0.00002 0.00040 -0.00052 -0.00014 2.08927 A4 2.11332 -0.00029 0.00032 -0.00088 -0.00071 2.11261 A5 2.06139 0.00017 0.00106 -0.00009 0.00087 2.06226 A6 2.10726 0.00017 -0.00055 0.00105 0.00035 2.10761 A7 2.11004 -0.00015 0.00016 -0.00018 -0.00017 2.10987 A8 2.10616 0.00001 -0.00042 0.00028 -0.00029 2.10587 A9 2.06581 0.00018 0.00110 -0.00009 0.00091 2.06672 A10 2.10875 -0.00006 -0.00051 0.00002 -0.00047 2.10828 A11 2.08285 0.00007 0.00005 0.00060 0.00064 2.08349 A12 2.09158 -0.00001 0.00046 -0.00062 -0.00017 2.09141 A13 2.10560 0.00002 -0.00013 0.00034 0.00021 2.10581 A14 2.07605 -0.00005 0.00011 -0.00040 -0.00028 2.07577 A15 2.10149 0.00002 0.00003 0.00006 0.00009 2.10157 A16 2.07016 -0.00007 0.00035 -0.00056 -0.00023 2.06993 A17 2.14218 -0.00002 -0.00012 -0.00008 -0.00020 2.14198 A18 2.07084 0.00009 -0.00022 0.00064 0.00043 2.07127 A19 2.10640 0.00004 -0.00016 0.00031 0.00014 2.10654 A20 2.06587 0.00002 0.00004 0.00009 0.00013 2.06600 A21 2.11092 -0.00006 0.00012 -0.00039 -0.00027 2.11065 A22 2.10945 -0.00010 -0.00048 -0.00002 -0.00048 2.10897 A23 2.08150 0.00003 0.00020 0.00000 0.00019 2.08169 A24 2.09218 0.00007 0.00031 0.00000 0.00030 2.09247 A25 2.10597 0.00003 -0.00005 0.00019 0.00014 2.10611 A26 2.07597 0.00003 -0.00006 0.00030 0.00024 2.07620 A27 2.10124 -0.00006 0.00011 -0.00049 -0.00037 2.10087 A28 1.93619 0.00002 -0.00005 0.00017 0.00012 1.93631 A29 1.89737 -0.00002 0.00006 -0.00026 -0.00020 1.89717 A30 1.93635 0.00000 -0.00004 0.00013 0.00009 1.93644 A31 1.90941 -0.00000 0.00002 -0.00001 0.00001 1.90942 A32 1.87481 -0.00001 0.00001 -0.00011 -0.00011 1.87470 A33 1.90948 0.00001 0.00000 0.00009 0.00009 1.90958 A34 2.11567 -0.00001 -0.00001 0.00008 0.00007 2.11574 A35 2.08247 -0.00005 0.00008 -0.00052 -0.00044 2.08203 A36 2.08504 0.00006 -0.00007 0.00044 0.00037 2.08541 A37 2.05617 -0.00006 0.00021 -0.00038 -0.00019 2.05598 A38 2.11288 0.00005 -0.00012 0.00104 0.00093 2.11381 A39 2.11390 0.00001 -0.00007 -0.00066 -0.00073 2.11318 A40 2.11560 0.00007 -0.00011 0.00039 0.00027 2.11587 A41 2.08570 -0.00003 0.00005 -0.00013 -0.00007 2.08563 A42 2.08188 -0.00004 0.00006 -0.00026 -0.00020 2.08168 A43 2.10866 -0.00012 -0.00044 -0.00015 -0.00058 2.10809 A44 2.08509 0.00007 0.00017 0.00025 0.00041 2.08550 A45 2.08931 0.00004 0.00031 -0.00011 0.00018 2.08950 A46 1.94476 -0.00002 0.00003 -0.00013 -0.00010 1.94466 A47 1.93693 0.00007 -0.00010 0.00053 0.00043 1.93736 A48 1.94464 -0.00002 0.00008 -0.00035 -0.00026 1.94438 A49 1.87325 0.00000 -0.00004 0.00073 0.00069 1.87394 A50 1.88694 -0.00001 0.00001 -0.00017 -0.00017 1.88677 A51 1.87413 -0.00002 0.00002 -0.00060 -0.00058 1.87354 D1 3.10720 0.00062 0.00560 0.00255 0.00818 3.11538 D2 0.01818 -0.00051 -0.00527 0.00088 -0.00440 0.01378 D3 -0.03243 0.00069 0.00533 0.00300 0.00835 -0.02408 D4 -3.12144 -0.00044 -0.00554 0.00133 -0.00423 -3.12568 D5 -0.00816 0.00023 0.00205 0.00028 0.00232 -0.00583 D6 3.13812 0.00017 0.00094 0.00090 0.00183 3.13995 D7 3.13147 0.00016 0.00232 -0.00017 0.00215 3.13362 D8 -0.00544 0.00010 0.00121 0.00045 0.00166 -0.00378 D9 1.25664 -0.00257 0.00000 0.00000 0.00000 1.25664 D10 -1.93794 -0.00142 0.01149 0.00006 0.01153 -1.92642 D11 -1.93891 -0.00141 0.01126 0.00168 0.01292 -1.92599 D12 1.14969 -0.00026 0.02275 0.00173 0.02445 1.17414 D13 -0.02202 0.00050 0.00548 -0.00128 0.00422 -0.01780 D14 3.13625 0.00043 0.00364 -0.00060 0.00306 3.13931 D15 -3.11122 -0.00061 -0.00541 -0.00288 -0.00829 -3.11951 D16 0.04705 -0.00068 -0.00725 -0.00220 -0.00945 0.03760 D17 3.11110 0.00058 0.00598 -0.00022 0.00578 3.11688 D18 -0.02562 0.00065 0.00576 0.00036 0.00614 -0.01948 D19 0.02130 -0.00054 -0.00515 -0.00029 -0.00546 0.01584 D20 -3.11542 -0.00047 -0.00537 0.00029 -0.00509 -3.12052 D21 -3.11133 -0.00059 -0.00584 -0.00070 -0.00655 -3.11788 D22 0.04185 -0.00065 -0.00770 0.00037 -0.00733 0.03452 D23 -0.02141 0.00052 0.00530 -0.00065 0.00466 -0.01674 D24 3.13177 0.00047 0.00344 0.00043 0.00388 3.13565 D25 -0.00951 0.00024 0.00211 0.00086 0.00296 -0.00655 D26 -3.14128 0.00016 0.00112 0.00033 0.00144 -3.13984 D27 3.12719 0.00017 0.00232 0.00028 0.00260 3.12979 D28 -0.00458 0.00009 0.00133 -0.00026 0.00108 -0.00350 D29 -0.00266 0.00009 0.00095 -0.00049 0.00046 -0.00221 D30 -3.14075 -0.00002 -0.00012 -0.00013 -0.00025 -3.14100 D31 3.12896 0.00017 0.00195 0.00005 0.00200 3.13096 D32 -0.00913 0.00007 0.00088 0.00041 0.00129 -0.00784 D33 0.00257 -0.00010 -0.00080 -0.00045 -0.00125 0.00131 D34 -3.13938 -0.00017 -0.00115 -0.00069 -0.00183 -3.14121 D35 3.14080 -0.00001 0.00022 -0.00079 -0.00057 3.14023 D36 -0.00114 -0.00008 -0.00013 -0.00103 -0.00115 -0.00230 D37 3.14065 0.00005 0.00004 0.00047 0.00052 3.14116 D38 -0.00113 0.00005 -0.00000 0.00060 0.00059 -0.00054 D39 0.00256 -0.00005 -0.00103 0.00083 -0.00019 0.00237 D40 -3.13922 -0.00005 -0.00107 0.00095 -0.00012 -3.13933 D41 0.00970 -0.00021 -0.00240 0.00103 -0.00136 0.00834 D42 3.13963 -0.00015 -0.00053 -0.00005 -0.00057 3.13906 D43 -3.13154 -0.00014 -0.00204 0.00127 -0.00077 -3.13230 D44 -0.00160 -0.00008 -0.00017 0.00019 0.00002 -0.00158 D45 1.04160 -0.00000 0.00012 0.00007 0.00019 1.04178 D46 -3.14131 -0.00000 0.00015 -0.00000 0.00014 -3.14116 D47 -1.04085 0.00000 0.00016 0.00002 0.00018 -1.04066 D48 -2.10018 0.00000 0.00007 0.00019 0.00026 -2.09992 D49 0.00010 -0.00000 0.00010 0.00012 0.00022 0.00032 D50 2.10056 0.00000 0.00012 0.00014 0.00026 2.10082 D51 0.00140 0.00007 0.00111 -0.00103 0.00007 0.00147 D52 -3.11716 -0.00002 0.00029 -0.00094 -0.00065 -3.11781 D53 3.13830 0.00013 0.00222 -0.00166 0.00056 3.13886 D54 0.01974 0.00004 0.00140 -0.00156 -0.00016 0.01958 D55 -0.00526 -0.00008 -0.00089 0.00063 -0.00026 -0.00552 D56 3.13565 -0.00015 -0.00127 -0.00003 -0.00129 3.13436 D57 3.11328 0.00001 -0.00007 0.00056 0.00049 3.11377 D58 -0.02899 -0.00006 -0.00045 -0.00010 -0.00055 -0.02954 D59 -0.54971 0.00002 0.00068 0.03767 0.03835 -0.51136 D60 1.53680 0.00006 0.00059 0.03885 0.03944 1.57624 D61 -2.65885 0.00006 0.00060 0.03822 0.03882 -2.62003 D62 2.61568 -0.00007 -0.00017 0.03776 0.03760 2.65328 D63 -1.58099 -0.00004 -0.00026 0.03895 0.03869 -1.54230 D64 0.50655 -0.00003 -0.00025 0.03832 0.03807 0.54461 D65 0.01595 -0.00021 -0.00249 0.00053 -0.00195 0.01400 D66 3.14083 -0.00015 -0.00065 -0.00015 -0.00079 3.14004 D67 -3.12496 -0.00014 -0.00211 0.00118 -0.00092 -3.12588 D68 -0.00009 -0.00007 -0.00027 0.00051 0.00024 0.00016 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.081415 0.001800 NO RMS Displacement 0.015489 0.001200 NO Predicted change in Energy=-1.129114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155659 -0.776048 0.179864 2 6 0 0.023935 -0.034297 1.349460 3 6 0 1.299686 -0.102467 2.113408 4 6 0 2.463812 0.492292 1.620056 5 6 0 3.646232 0.452720 2.348133 6 6 0 3.694631 -0.176999 3.594882 7 6 0 2.527223 -0.763634 4.094451 8 6 0 1.348428 -0.722622 3.367975 9 1 0 0.452164 -1.183452 3.766454 10 1 0 2.568749 -1.250063 5.060587 11 6 0 4.943126 -0.246442 4.418902 12 8 0 4.942848 -0.803887 5.499758 13 6 0 6.211492 0.389908 3.884885 14 1 0 6.069740 1.460281 3.714373 15 1 0 7.008161 0.242001 4.610644 16 1 0 6.501555 -0.057713 2.930779 17 1 0 4.529842 0.924780 1.937995 18 1 0 2.438667 0.993661 0.659753 19 6 0 -1.360174 -0.732478 -0.512656 20 6 0 -2.427130 0.045064 -0.060115 21 6 0 -2.245262 0.780884 1.112016 22 6 0 -1.044791 0.737479 1.811194 23 1 0 -0.929722 1.320026 2.718107 24 1 0 -3.054249 1.400007 1.484996 25 6 0 -3.742773 0.066837 -0.796538 26 1 0 -3.605195 -0.115153 -1.863928 27 1 0 -4.417491 -0.707281 -0.417356 28 1 0 -4.249484 1.026454 -0.678604 29 1 0 -1.472540 -1.317334 -1.419411 30 1 0 0.654486 -1.394208 -0.189817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396569 0.000000 3 C 2.512038 1.488558 0.000000 4 C 3.247225 2.510682 1.397256 0.000000 5 C 4.545948 3.788875 2.422727 1.389164 0.000000 6 C 5.181307 4.305379 2.817104 2.421322 1.397595 7 C 4.745735 3.785942 2.422502 2.775608 2.404439 8 C 3.525505 2.510473 1.400323 2.403189 2.775141 9 H 3.660472 2.710313 2.149274 3.385538 3.858855 10 H 5.609683 4.661183 3.407837 3.857987 3.379030 11 C 6.651882 5.802148 4.314010 3.811333 2.541425 12 O 7.368638 6.481740 5.023145 4.783073 3.632219 13 C 7.458367 6.700313 5.244654 4.380072 2.991005 14 H 7.499967 6.661706 5.268650 4.280873 2.958915 15 H 8.484607 7.713046 6.240315 5.445858 4.057823 16 H 7.238925 6.667884 5.265884 4.280638 2.958528 17 H 5.285618 4.644287 3.394100 2.134621 1.082506 18 H 3.176899 2.713545 2.147530 1.083598 2.145101 19 C 1.390086 2.422951 3.790513 4.546581 5.886673 20 C 2.427219 2.828589 4.316842 5.190790 6.546111 21 C 2.767560 2.422841 3.788107 4.745185 6.028713 22 C 2.396363 1.396786 2.508668 3.522350 4.730231 23 H 3.381624 2.148685 2.712823 3.661548 4.672093 24 H 3.852325 3.398649 4.648557 5.593853 6.821935 25 C 3.811981 4.336314 5.824332 6.674027 8.039605 26 H 4.063639 4.847988 6.314842 7.024243 8.405185 27 H 4.304022 4.827091 6.281455 7.276150 8.603323 28 H 4.554710 4.847716 6.313722 7.116004 8.475414 29 H 2.141226 3.398863 4.652092 5.292257 6.597675 30 H 1.084030 2.148564 2.718405 3.179338 4.336229 6 7 8 9 10 6 C 0.000000 7 C 1.398768 0.000000 8 C 2.419474 1.385282 0.000000 9 H 3.399408 2.142358 1.083715 0.000000 10 H 2.137140 1.082476 2.152280 2.481763 0.000000 11 C 1.497522 2.491855 3.775320 4.633833 2.656441 12 O 2.362115 2.794952 4.179827 4.828525 2.455258 13 C 2.596165 3.866318 5.015406 5.971544 4.164295 14 H 2.887232 4.199963 5.213045 6.208799 4.627655 15 H 3.490963 4.621317 5.874291 6.762076 4.705007 16 H 2.886882 4.200925 5.214207 6.209732 4.628687 17 H 2.157955 3.392865 3.857482 4.941190 4.280935 18 H 3.400422 3.859155 3.386549 4.282242 4.941513 19 C 6.536932 6.028123 4.732433 4.668911 6.838521 20 C 7.133321 6.516135 5.157129 4.943907 7.270333 21 C 6.508801 5.835844 4.501611 4.263891 6.549096 22 C 5.145865 4.497320 3.206706 3.123122 5.250385 23 H 4.939074 4.264555 3.128052 3.045660 4.932734 24 H 7.244718 6.530193 5.237817 4.916731 7.171180 25 C 8.640543 7.995267 6.624707 6.323101 8.710650 26 H 9.115365 8.574926 7.230506 7.021725 9.346363 27 H 9.065636 8.281825 6.897448 6.437744 8.894381 28 H 9.100546 8.479990 7.125356 6.837231 9.198323 29 H 7.289935 6.834279 5.588436 5.533137 7.637206 30 H 5.004800 4.718021 3.686525 3.967043 5.590342 11 12 13 14 15 11 C 0.000000 12 O 1.216139 0.000000 13 C 1.516202 2.375377 0.000000 14 H 2.162990 3.095794 1.093100 0.000000 15 H 2.130661 2.479904 1.087789 1.779928 0.000000 16 H 2.163060 3.096126 1.093078 1.762042 1.780007 17 H 2.774430 3.980580 2.627626 2.411133 3.708275 18 H 4.684161 5.738270 5.000020 4.767926 6.087266 19 C 8.017985 8.711046 8.827698 8.824941 9.860368 20 C 8.629440 9.270894 9.503037 9.404594 10.529933 21 C 7.978961 8.569289 8.908331 8.739170 9.907404 22 C 6.604800 7.199523 7.554776 7.400072 8.540050 23 H 6.311645 6.836349 7.295438 7.071398 8.231271 24 H 8.676209 9.215695 9.624641 9.392599 10.600130 25 C 10.136261 10.762969 11.004884 10.889233 12.035401 26 H 10.609664 11.303418 11.387329 11.278465 12.437482 27 H 10.546227 11.074182 11.519044 11.478306 12.519083 28 H 10.588149 11.225920 11.430776 11.223762 12.462989 29 H 8.740336 9.449642 9.491816 9.537131 10.522138 30 H 6.399226 7.149111 7.118046 7.260563 8.129625 16 17 18 19 20 16 H 0.000000 17 H 2.416313 0.000000 18 H 4.771793 2.451868 0.000000 19 C 8.609259 6.591243 4.334201 0.000000 20 C 9.416869 7.291488 5.009393 1.395621 0.000000 21 C 8.973180 6.826784 4.710521 2.390231 1.395850 22 C 7.670276 5.579219 3.677760 2.767765 2.427364 23 H 7.560904 5.529162 3.960982 3.851740 3.403863 24 H 9.773875 7.612455 5.569405 3.377573 2.148609 25 C 10.902048 8.754992 6.417942 2.529084 1.507882 26 H 11.186550 9.039629 6.642793 2.692052 2.160382 27 H 11.439296 9.395002 7.145646 3.058905 2.157587 28 H 11.392450 9.161522 6.820824 3.386664 2.160239 29 H 9.170441 7.233799 4.996115 1.084844 2.148268 30 H 6.761106 4.992361 3.099514 2.144987 3.403627 21 22 23 24 25 21 C 0.000000 22 C 1.389916 0.000000 23 H 2.144960 1.084018 0.000000 24 H 1.084844 2.140857 2.457758 0.000000 25 C 2.528829 3.811710 4.672951 2.730715 0.000000 26 H 3.392424 4.559514 5.496630 3.716792 1.091499 27 H 3.045027 4.292886 5.109368 3.149291 1.094660 28 H 2.698801 4.068496 4.758640 2.499859 1.091573 29 H 3.377535 3.852536 4.936535 4.280342 2.730907 30 H 3.851536 3.381668 4.281683 4.936330 4.673184 26 27 28 29 30 26 H 0.000000 27 H 1.761536 0.000000 28 H 1.767306 1.761339 0.000000 29 H 2.488182 3.170017 3.708579 0.000000 30 H 4.752211 5.123338 5.490669 2.458058 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2328790 0.1987862 0.1921865 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8177485308 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.26D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.95D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.001387 0.002737 0.002135 Rot= 1.000000 -0.000846 -0.000184 -0.000340 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456550130 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0043 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 0.000958590 0.001895505 -0.001336510 2 6 -0.000981372 -0.003728167 0.001479317 3 6 -0.000464862 0.004001943 0.000934160 4 6 0.000463520 -0.002118078 -0.001185403 5 6 0.000042967 -0.000022600 0.000064357 6 6 0.000164631 0.000023222 0.000029848 7 6 -0.000133511 0.000001948 -0.000046725 8 6 0.000120322 -0.000071501 0.000197862 9 1 0.000006024 -0.000002835 -0.000025026 10 1 -0.000002190 -0.000009324 0.000003727 11 6 -0.000115195 0.000053599 -0.000161451 12 8 0.000017907 -0.000043222 0.000084829 13 6 0.000016780 0.000001319 0.000017115 14 1 0.000002456 0.000001801 -0.000001826 15 1 -0.000002572 0.000000302 -0.000000480 16 1 0.000002673 0.000000108 -0.000001652 17 1 -0.000004794 0.000001839 -0.000011876 18 1 0.000000830 0.000002065 -0.000018351 19 6 -0.000058240 0.000018957 -0.000013606 20 6 -0.000010295 -0.000029162 -0.000027802 21 6 0.000071498 -0.000002215 0.000031449 22 6 -0.000122195 0.000052706 -0.000031882 23 1 0.000005208 -0.000008713 -0.000009394 24 1 -0.000014727 -0.000004650 0.000004875 25 6 0.000013372 -0.000022150 0.000031003 26 1 0.000004418 0.000008719 -0.000007686 27 1 -0.000003217 0.000012809 -0.000010830 28 1 -0.000004590 0.000012480 -0.000007270 29 1 0.000007400 -0.000016625 0.000007229 30 1 0.000019165 -0.000010079 0.000012000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001943 RMS 0.000720809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002284940 RMS 0.000293818 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 7 out of 31 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= -1.22D-05 DEPred=-1.13D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.3993D+00 3.0718D-01 Trust test= 1.08D+00 RLast= 1.02D-01 DXMaxT set to 8.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00003 0.00144 0.00434 0.01229 0.01611 Eigenvalues --- 0.01746 0.01843 0.01936 0.02046 0.02130 Eigenvalues --- 0.02149 0.02159 0.02187 0.02204 0.02210 Eigenvalues --- 0.02226 0.02254 0.02389 0.02421 0.02574 Eigenvalues --- 0.02629 0.03556 0.06780 0.06950 0.07163 Eigenvalues --- 0.07168 0.12725 0.13509 0.14820 0.14951 Eigenvalues --- 0.15799 0.15987 0.15994 0.16000 0.16001 Eigenvalues --- 0.16022 0.16030 0.16045 0.16094 0.16228 Eigenvalues --- 0.20419 0.21302 0.21955 0.22083 0.22771 Eigenvalues --- 0.22987 0.23460 0.24096 0.24589 0.25584 Eigenvalues --- 0.26359 0.26867 0.30875 0.31314 0.31771 Eigenvalues --- 0.33107 0.34208 0.34295 0.34433 0.34512 Eigenvalues --- 0.34691 0.35070 0.35364 0.35401 0.35466 Eigenvalues --- 0.35588 0.35606 0.35694 0.35801 0.35999 Eigenvalues --- 0.39964 0.41985 0.42301 0.42918 0.44904 Eigenvalues --- 0.45424 0.45555 0.45863 0.47273 0.48016 Eigenvalues --- 0.48052 0.50860 0.907201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.31D-05 Eigenvector: D63 D60 D64 D61 D62 1 0.41279 0.41274 0.40602 0.40597 0.40580 D59 A39 A38 A51 A49 1 0.40575 -0.00696 0.00686 -0.00544 0.00536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.86586547D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13535 -0.13535 Iteration 1 RMS(Cart)= 0.00230588 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63913 -0.00001 -0.00016 0.00010 -0.00006 2.63908 R2 2.62688 0.00003 0.00013 0.00003 0.00016 2.62705 R3 2.04852 0.00002 -0.00001 0.00002 0.00001 2.04853 R4 2.81297 -0.00005 0.00007 -0.00010 -0.00003 2.81293 R5 2.63954 0.00006 0.00000 0.00013 0.00013 2.63968 R6 2.64043 -0.00007 -0.00013 -0.00001 -0.00015 2.64028 R7 2.64623 0.00013 -0.00002 0.00027 0.00026 2.64648 R8 2.62514 0.00006 0.00006 0.00008 0.00014 2.62528 R9 2.04770 0.00002 -0.00001 0.00002 0.00001 2.04772 R10 2.64107 -0.00002 0.00001 -0.00006 -0.00005 2.64102 R11 2.04564 0.00000 0.00000 0.00000 0.00000 2.04565 R12 2.64329 0.00008 0.00003 0.00015 0.00019 2.64348 R13 2.82991 -0.00010 -0.00017 -0.00021 -0.00038 2.82953 R14 2.61780 -0.00008 0.00001 -0.00018 -0.00017 2.61764 R15 2.04558 0.00001 0.00000 0.00002 0.00002 2.04560 R16 2.04793 -0.00001 -0.00001 -0.00001 -0.00002 2.04790 R17 2.29817 0.00010 0.00006 0.00007 0.00013 2.29830 R18 2.86521 0.00001 0.00001 0.00004 0.00005 2.86526 R19 2.06566 0.00000 0.00000 -0.00000 0.00000 2.06566 R20 2.05562 -0.00000 -0.00001 -0.00000 -0.00001 2.05561 R21 2.06562 0.00000 0.00001 0.00001 0.00001 2.06563 R22 2.63734 -0.00001 -0.00008 -0.00004 -0.00013 2.63722 R23 2.05006 0.00000 -0.00000 0.00000 0.00000 2.05006 R24 2.63777 0.00003 0.00009 0.00005 0.00013 2.63791 R25 2.84948 -0.00001 -0.00000 -0.00002 -0.00003 2.84946 R26 2.62656 -0.00004 -0.00004 -0.00011 -0.00015 2.62641 R27 2.05006 0.00001 0.00002 0.00002 0.00004 2.05010 R28 2.04850 -0.00001 -0.00001 -0.00001 -0.00002 2.04848 R29 2.06263 0.00001 -0.00003 0.00001 -0.00002 2.06261 R30 2.06861 -0.00001 -0.00000 -0.00003 -0.00003 2.06858 R31 2.06277 0.00001 0.00003 0.00004 0.00007 2.06284 A1 2.10831 -0.00001 -0.00005 0.00007 0.00002 2.10833 A2 2.08560 -0.00001 0.00007 -0.00012 -0.00005 2.08555 A3 2.08927 0.00002 -0.00002 0.00005 0.00003 2.08930 A4 2.11261 -0.00015 -0.00010 -0.00040 -0.00050 2.11211 A5 2.06226 0.00002 0.00012 -0.00010 0.00001 2.06227 A6 2.10761 0.00015 0.00005 0.00047 0.00051 2.10812 A7 2.10987 -0.00013 -0.00002 -0.00034 -0.00037 2.10950 A8 2.10587 0.00014 -0.00004 0.00045 0.00041 2.10628 A9 2.06672 0.00002 0.00012 -0.00014 -0.00002 2.06670 A10 2.10828 -0.00000 -0.00006 0.00008 0.00002 2.10829 A11 2.08349 0.00000 0.00009 -0.00003 0.00006 2.08355 A12 2.09141 0.00000 -0.00002 -0.00005 -0.00007 2.09133 A13 2.10581 0.00001 0.00003 0.00002 0.00005 2.10586 A14 2.07577 -0.00002 -0.00004 -0.00007 -0.00011 2.07566 A15 2.10157 0.00001 0.00001 0.00005 0.00006 2.10164 A16 2.06993 -0.00001 -0.00003 -0.00006 -0.00010 2.06984 A17 2.14198 0.00000 -0.00003 0.00004 0.00001 2.14200 A18 2.07127 0.00001 0.00006 0.00002 0.00008 2.07135 A19 2.10654 0.00002 0.00002 0.00006 0.00008 2.10662 A20 2.06600 -0.00000 0.00002 -0.00005 -0.00003 2.06597 A21 2.11065 -0.00001 -0.00004 -0.00001 -0.00005 2.11060 A22 2.10897 -0.00002 -0.00006 0.00004 -0.00003 2.10894 A23 2.08169 -0.00001 0.00003 -0.00013 -0.00011 2.08158 A24 2.09247 0.00003 0.00004 0.00009 0.00013 2.09261 A25 2.10611 0.00000 0.00002 0.00001 0.00003 2.10614 A26 2.07620 0.00003 0.00003 0.00012 0.00015 2.07636 A27 2.10087 -0.00004 -0.00005 -0.00013 -0.00018 2.10069 A28 1.93631 0.00000 0.00002 0.00006 0.00007 1.93639 A29 1.89717 -0.00000 -0.00003 -0.00002 -0.00005 1.89712 A30 1.93644 0.00000 0.00001 -0.00002 -0.00000 1.93643 A31 1.90942 -0.00000 0.00000 0.00002 0.00002 1.90944 A32 1.87470 -0.00000 -0.00001 0.00000 -0.00001 1.87469 A33 1.90958 -0.00000 0.00001 -0.00004 -0.00003 1.90955 A34 2.11574 -0.00001 0.00001 -0.00004 -0.00003 2.11570 A35 2.08203 -0.00001 -0.00006 -0.00003 -0.00009 2.08194 A36 2.08541 0.00002 0.00005 0.00007 0.00012 2.08553 A37 2.05598 0.00000 -0.00003 0.00001 -0.00002 2.05596 A38 2.11381 0.00000 0.00013 0.00005 0.00018 2.11399 A39 2.11318 -0.00001 -0.00010 -0.00005 -0.00015 2.11302 A40 2.11587 0.00002 0.00004 0.00005 0.00009 2.11596 A41 2.08563 -0.00002 -0.00001 -0.00007 -0.00008 2.08555 A42 2.08168 -0.00000 -0.00003 0.00002 -0.00001 2.08167 A43 2.10809 -0.00002 -0.00008 0.00001 -0.00007 2.10802 A44 2.08550 0.00001 0.00006 -0.00006 -0.00001 2.08549 A45 2.08950 0.00002 0.00002 0.00005 0.00007 2.08957 A46 1.94466 -0.00001 -0.00001 -0.00007 -0.00008 1.94457 A47 1.93736 0.00002 0.00006 0.00013 0.00019 1.93755 A48 1.94438 0.00000 -0.00004 -0.00000 -0.00004 1.94434 A49 1.87394 -0.00000 0.00009 0.00004 0.00014 1.87408 A50 1.88677 -0.00001 -0.00002 -0.00008 -0.00011 1.88667 A51 1.87354 -0.00001 -0.00008 -0.00002 -0.00010 1.87344 D1 3.11538 0.00047 0.00111 -0.00068 0.00043 3.11580 D2 0.01378 -0.00040 -0.00060 0.00037 -0.00023 0.01355 D3 -0.02408 0.00053 0.00113 -0.00040 0.00073 -0.02335 D4 -3.12568 -0.00034 -0.00057 0.00065 0.00007 -3.12560 D5 -0.00583 0.00018 0.00031 -0.00000 0.00031 -0.00552 D6 3.13995 0.00012 0.00025 0.00010 0.00035 3.14030 D7 3.13362 0.00012 0.00029 -0.00028 0.00001 3.13363 D8 -0.00378 0.00006 0.00022 -0.00018 0.00004 -0.00374 D9 1.25664 -0.00228 0.00000 0.00000 -0.00000 1.25664 D10 -1.92642 -0.00140 0.00156 -0.00097 0.00059 -1.92583 D11 -1.92599 -0.00139 0.00175 -0.00109 0.00066 -1.92533 D12 1.17414 -0.00050 0.00331 -0.00206 0.00125 1.17539 D13 -0.01780 0.00040 0.00057 -0.00045 0.00012 -0.01768 D14 3.13931 0.00034 0.00041 -0.00039 0.00003 3.13934 D15 -3.11951 -0.00046 -0.00112 0.00061 -0.00051 -3.12002 D16 0.03760 -0.00052 -0.00128 0.00068 -0.00060 0.03699 D17 3.11688 0.00047 0.00078 -0.00046 0.00032 3.11720 D18 -0.01948 0.00052 0.00083 -0.00062 0.00021 -0.01927 D19 0.01584 -0.00041 -0.00074 0.00048 -0.00026 0.01558 D20 -3.12052 -0.00035 -0.00069 0.00032 -0.00037 -3.12089 D21 -3.11788 -0.00046 -0.00089 0.00062 -0.00027 -3.11815 D22 0.03452 -0.00051 -0.00099 0.00081 -0.00018 0.03434 D23 -0.01674 0.00041 0.00063 -0.00034 0.00030 -0.01645 D24 3.13565 0.00035 0.00053 -0.00014 0.00038 3.13604 D25 -0.00655 0.00017 0.00040 -0.00034 0.00006 -0.00649 D26 -3.13984 0.00011 0.00020 -0.00016 0.00004 -3.13980 D27 3.12979 0.00012 0.00035 -0.00018 0.00018 3.12996 D28 -0.00350 0.00006 0.00015 0.00001 0.00015 -0.00335 D29 -0.00221 0.00007 0.00006 0.00004 0.00011 -0.00210 D30 -3.14100 -0.00001 -0.00003 0.00009 0.00005 -3.14095 D31 3.13096 0.00013 0.00027 -0.00014 0.00013 3.13109 D32 -0.00784 0.00005 0.00017 -0.00010 0.00008 -0.00776 D33 0.00131 -0.00007 -0.00017 0.00010 -0.00007 0.00124 D34 -3.14121 -0.00013 -0.00025 -0.00003 -0.00028 -3.14149 D35 3.14023 0.00001 -0.00008 0.00006 -0.00002 3.14020 D36 -0.00230 -0.00005 -0.00016 -0.00008 -0.00023 -0.00253 D37 3.14116 0.00004 0.00007 0.00060 0.00067 -3.14135 D38 -0.00054 0.00004 0.00008 0.00061 0.00070 0.00016 D39 0.00237 -0.00004 -0.00003 0.00065 0.00062 0.00299 D40 -3.13933 -0.00004 -0.00002 0.00066 0.00064 -3.13869 D41 0.00834 -0.00017 -0.00018 0.00005 -0.00013 0.00820 D42 3.13906 -0.00012 -0.00008 -0.00014 -0.00022 3.13884 D43 -3.13230 -0.00011 -0.00010 0.00019 0.00008 -3.13222 D44 -0.00158 -0.00006 0.00000 -0.00001 -0.00000 -0.00158 D45 1.04178 -0.00000 0.00003 -0.00055 -0.00053 1.04126 D46 -3.14116 -0.00000 0.00002 -0.00051 -0.00049 3.14153 D47 -1.04066 -0.00000 0.00002 -0.00058 -0.00056 -1.04122 D48 -2.09992 0.00000 0.00004 -0.00054 -0.00050 -2.10042 D49 0.00032 -0.00000 0.00003 -0.00050 -0.00047 -0.00015 D50 2.10082 -0.00000 0.00003 -0.00057 -0.00053 2.10029 D51 0.00147 0.00006 0.00001 -0.00028 -0.00027 0.00120 D52 -3.11781 -0.00002 -0.00009 -0.00053 -0.00062 -3.11842 D53 3.13886 0.00011 0.00008 -0.00038 -0.00031 3.13855 D54 0.01958 0.00004 -0.00002 -0.00063 -0.00065 0.01893 D55 -0.00552 -0.00006 -0.00003 0.00020 0.00016 -0.00535 D56 3.13436 -0.00012 -0.00017 0.00031 0.00014 3.13450 D57 3.11377 0.00001 0.00007 0.00044 0.00051 3.11428 D58 -0.02954 -0.00004 -0.00007 0.00056 0.00049 -0.02905 D59 -0.51136 0.00003 0.00519 0.00174 0.00693 -0.50443 D60 1.57624 0.00004 0.00534 0.00184 0.00717 1.58342 D61 -2.62003 0.00005 0.00525 0.00190 0.00715 -2.61288 D62 2.65328 -0.00004 0.00509 0.00149 0.00657 2.65986 D63 -1.54230 -0.00004 0.00524 0.00158 0.00682 -1.53548 D64 0.54461 -0.00003 0.00515 0.00164 0.00679 0.55141 D65 0.01400 -0.00017 -0.00026 0.00017 -0.00009 0.01391 D66 3.14004 -0.00012 -0.00011 0.00011 0.00000 3.14004 D67 -3.12588 -0.00012 -0.00013 0.00006 -0.00007 -3.12595 D68 0.00016 -0.00006 0.00003 -0.00001 0.00002 0.00018 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.013550 0.001800 NO RMS Displacement 0.002306 0.001200 NO Predicted change in Energy=-3.005667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155686 -0.776193 0.181066 2 6 0 0.023233 -0.034497 1.350765 3 6 0 1.299036 -0.102689 2.114590 4 6 0 2.462713 0.492506 1.620926 5 6 0 3.645599 0.452853 2.348385 6 6 0 3.694887 -0.177463 3.594766 7 6 0 2.527809 -0.764774 4.094588 8 6 0 1.348678 -0.723743 3.368827 9 1 0 0.452771 -1.185228 3.767320 10 1 0 2.570021 -1.251927 5.060341 11 6 0 4.943685 -0.246922 4.417962 12 8 0 4.944376 -0.805538 5.498289 13 6 0 6.211473 0.390830 3.884169 14 1 0 6.068901 1.461209 3.714381 15 1 0 7.008346 0.243017 4.609716 16 1 0 6.501765 -0.055935 2.929725 17 1 0 4.528817 0.925353 1.937905 18 1 0 2.437046 0.994239 0.660819 19 6 0 -1.359899 -0.732680 -0.512158 20 6 0 -2.426956 0.045037 -0.060363 21 6 0 -2.245698 0.780870 1.111938 22 6 0 -1.045739 0.737460 1.811841 23 1 0 -0.931163 1.319989 2.718818 24 1 0 -3.054913 1.400045 1.484395 25 6 0 -3.742044 0.067562 -0.797723 26 1 0 -3.604416 -0.121079 -1.863938 27 1 0 -4.420150 -0.701570 -0.414508 28 1 0 -4.245067 1.029876 -0.685774 29 1 0 -1.471746 -1.317797 -1.418809 30 1 0 0.654630 -1.394496 -0.188013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396539 0.000000 3 C 2.511640 1.488540 0.000000 4 C 3.246354 2.510335 1.397178 0.000000 5 C 4.545062 3.788705 2.422735 1.389239 0.000000 6 C 5.180612 4.305464 2.817200 2.421395 1.397566 7 C 4.745201 3.786128 2.422526 2.775607 2.404432 8 C 3.525292 2.510864 1.400458 2.403226 2.775162 9 H 3.660430 2.710798 2.149319 3.385509 3.858864 10 H 5.609200 4.661461 3.407874 3.857997 3.379031 11 C 6.650939 5.802039 4.313906 3.811217 2.541232 12 O 7.367792 6.481829 5.023139 4.783044 3.632116 13 C 7.457589 6.700250 5.244713 4.380161 2.991019 14 H 7.499051 6.661374 5.268464 4.280832 2.958905 15 H 8.483813 7.712949 6.240304 5.445906 4.057798 16 H 7.238477 6.668204 5.266405 4.281083 2.958801 17 H 5.284535 4.643956 3.394050 2.134623 1.082509 18 H 3.175981 2.713082 2.147503 1.083605 2.145129 19 C 1.390173 2.423014 3.790333 4.545712 5.885847 20 C 2.427215 2.828610 4.316858 5.189974 6.545556 21 C 2.767511 2.422790 3.788288 4.744614 6.028580 22 C 2.396407 1.396857 2.509079 3.522171 4.730489 23 H 3.381646 2.148738 2.713465 3.661761 4.672890 24 H 3.852297 3.398640 4.648895 5.593431 6.822060 25 C 3.812075 4.336327 5.824349 6.673040 8.038887 26 H 4.062630 4.847851 6.314497 7.023591 8.404510 27 H 4.306498 4.827507 6.282044 7.276168 8.603637 28 H 4.553717 4.847553 6.313622 7.113646 8.473588 29 H 2.141249 3.398877 4.651734 5.291234 6.596527 30 H 1.084034 2.148510 2.717720 3.178397 4.334963 6 7 8 9 10 6 C 0.000000 7 C 1.398867 0.000000 8 C 2.419539 1.385194 0.000000 9 H 3.399512 2.142351 1.083704 0.000000 10 H 2.137220 1.082487 2.152180 2.481753 0.000000 11 C 1.497321 2.491826 3.775198 4.633795 2.656495 12 O 2.362012 2.794966 4.179755 4.828554 2.455326 13 C 2.596135 3.866404 5.015439 5.971621 4.164397 14 H 2.887125 4.199868 5.212862 6.208651 4.627621 15 H 3.490836 4.621279 5.874205 6.762032 4.704961 16 H 2.887145 4.201391 5.214699 6.210249 4.629096 17 H 2.157969 3.392911 3.857505 4.941201 4.281009 18 H 3.400455 3.859163 3.386638 4.282263 4.941532 19 C 6.536510 6.028052 4.732707 4.669530 6.838614 20 C 7.133474 6.516833 5.158079 4.945457 7.271418 21 C 6.509485 5.837088 4.502993 4.265951 6.550825 22 C 5.146790 4.498654 3.208200 3.125085 5.252060 23 H 4.940647 4.266553 3.130021 3.048073 4.935158 24 H 7.245826 6.531947 5.239577 4.919271 7.173578 25 C 8.640715 7.996158 6.625840 6.324997 8.712069 26 H 9.114849 8.574530 7.230365 7.021699 9.346023 27 H 9.066576 8.283119 6.898803 6.439485 8.896030 28 H 9.100746 8.482009 7.127760 6.841522 9.201625 29 H 7.289060 6.833727 5.588305 5.533288 7.636728 30 H 5.003374 4.716568 3.685474 3.966005 5.588763 11 12 13 14 15 11 C 0.000000 12 O 1.216207 0.000000 13 C 1.516229 2.375334 0.000000 14 H 2.163065 3.095970 1.093100 0.000000 15 H 2.130643 2.479718 1.087784 1.779937 0.000000 16 H 2.163085 3.095947 1.093084 1.762039 1.779991 17 H 2.774351 3.980579 2.627735 2.411403 3.708399 18 H 4.683998 5.738207 5.000039 4.767879 6.087274 19 C 8.017307 8.710607 8.826984 8.824049 9.859671 20 C 8.629425 9.271388 9.502703 9.403926 10.529661 21 C 7.979560 8.570528 8.908488 8.738886 9.907628 22 C 6.605609 7.200849 7.555252 7.400106 8.540543 23 H 6.313172 6.838516 7.296481 7.071915 8.232325 24 H 8.677319 9.217623 9.625141 9.392579 10.600732 25 C 10.136279 10.763641 11.004414 10.888341 12.035035 26 H 10.608871 11.302776 11.386592 11.278047 12.436700 27 H 10.547078 11.075483 11.519695 11.478045 12.519808 28 H 10.588272 11.227522 11.429436 11.221646 12.461970 29 H 8.739131 9.448560 9.490671 9.535925 10.520990 30 H 6.397493 7.147225 7.116780 7.259343 8.128306 16 17 18 19 20 16 H 0.000000 17 H 2.416434 0.000000 18 H 4.772079 2.451775 0.000000 19 C 8.608734 6.590058 4.333003 0.000000 20 C 9.416628 7.290461 5.007954 1.395555 0.000000 21 C 8.973444 6.826211 4.709260 2.390222 1.395921 22 C 7.670981 5.579146 3.677034 2.767847 2.427418 23 H 7.562147 5.529643 3.960595 3.851814 3.403931 24 H 9.774402 7.612093 5.568175 3.377546 2.148640 25 C 10.901593 8.753663 6.416170 2.529140 1.507867 26 H 11.185631 9.038724 6.642109 2.690581 2.160299 27 H 11.440671 9.394931 7.145154 3.061966 2.157698 28 H 11.390576 9.158366 6.816541 3.385402 2.160226 29 H 9.169456 7.232290 4.994900 1.084844 2.148282 30 H 6.760253 4.991047 3.098964 2.145086 3.403633 21 22 23 24 25 21 C 0.000000 22 C 1.389839 0.000000 23 H 2.144928 1.084009 0.000000 24 H 1.084864 2.140799 2.457747 0.000000 25 C 2.528767 3.811646 4.672867 2.730517 0.000000 26 H 3.393444 4.560184 5.497692 3.718482 1.091486 27 H 3.042352 4.291163 5.106609 3.144279 1.094644 28 H 2.700231 4.069311 4.759976 2.502624 1.091610 29 H 3.377585 3.852617 4.936608 4.280383 2.731157 30 H 3.851492 3.381701 4.281686 4.936306 4.673339 26 27 28 29 30 26 H 0.000000 27 H 1.761601 0.000000 28 H 1.767259 1.761291 0.000000 29 H 2.485670 3.175128 3.706780 0.000000 30 H 4.750768 5.126873 5.489297 2.458092 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2328971 0.1987773 0.1921899 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8131783908 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.26D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.95D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000241 0.000464 0.000334 Rot= 1.000000 -0.000137 -0.000033 -0.000056 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) = -655.456550525 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0043 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 0.000892133 0.001870971 -0.001328071 2 6 -0.000988049 -0.003729147 0.001435469 3 6 -0.000469650 0.003964494 0.001012087 4 6 0.000544944 -0.002097059 -0.001158039 5 6 0.000014905 -0.000006632 0.000034277 6 6 0.000049161 0.000016156 -0.000011211 7 6 -0.000059529 -0.000009124 -0.000022575 8 6 0.000059544 -0.000011764 0.000077816 9 1 0.000002178 -0.000001618 -0.000009316 10 1 0.000000417 0.000000517 0.000000625 11 6 -0.000026143 0.000014687 -0.000039210 12 8 0.000004526 -0.000013201 0.000023685 13 6 0.000001039 0.000002421 0.000003517 14 1 0.000000689 0.000000410 -0.000001382 15 1 -0.000001395 -0.000001056 -0.000000108 16 1 0.000001861 0.000000158 -0.000001161 17 1 0.000000198 -0.000001599 -0.000004687 18 1 -0.000004918 0.000003528 -0.000009485 19 6 -0.000005356 0.000004340 -0.000001837 20 6 -0.000005678 -0.000005536 -0.000004474 21 6 0.000027834 0.000003650 0.000011225 22 6 -0.000056817 0.000006313 -0.000011482 23 1 0.000004665 -0.000002675 -0.000004950 24 1 -0.000004544 -0.000004934 0.000000873 25 6 0.000004766 -0.000006402 0.000014606 26 1 -0.000000175 0.000001908 -0.000004273 27 1 -0.000001498 0.000003017 -0.000005165 28 1 -0.000000299 0.000003091 -0.000003379 29 1 0.000001662 -0.000001165 0.000001392 30 1 0.000013531 -0.000003744 0.000005234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003964494 RMS 0.000715138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002272298 RMS 0.000290690 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 7 out of 31 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= -3.95D-07 DEPred=-3.01D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.73D-02 DXMaxT set to 8.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00003 0.00143 0.00433 0.01313 0.01605 Eigenvalues --- 0.01746 0.01835 0.01941 0.02028 0.02096 Eigenvalues --- 0.02149 0.02156 0.02187 0.02205 0.02207 Eigenvalues --- 0.02236 0.02260 0.02390 0.02427 0.02580 Eigenvalues --- 0.02638 0.03556 0.06780 0.06915 0.07155 Eigenvalues --- 0.07168 0.12774 0.13515 0.14810 0.14943 Eigenvalues --- 0.15674 0.15807 0.15995 0.15999 0.16001 Eigenvalues --- 0.16013 0.16028 0.16045 0.16075 0.16222 Eigenvalues --- 0.18823 0.20519 0.21949 0.22042 0.22746 Eigenvalues --- 0.22987 0.23326 0.23902 0.24109 0.25133 Eigenvalues --- 0.25609 0.26870 0.30889 0.31362 0.31772 Eigenvalues --- 0.32922 0.33854 0.34218 0.34390 0.34455 Eigenvalues --- 0.34550 0.34768 0.35075 0.35375 0.35409 Eigenvalues --- 0.35587 0.35594 0.35691 0.35797 0.35929 Eigenvalues --- 0.36317 0.41986 0.42324 0.42892 0.44924 Eigenvalues --- 0.45180 0.45609 0.45820 0.46723 0.48030 Eigenvalues --- 0.48068 0.50643 0.904141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.23D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41290 0.41262 0.40624 0.40596 0.40581 D62 A39 A38 A51 A49 1 0.40553 -0.00697 0.00689 -0.00544 0.00538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.48630993D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.48200 -1.51685 0.03485 Iteration 1 RMS(Cart)= 0.00263374 RMS(Int)= 0.00001110 Iteration 2 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63908 -0.00001 -0.00004 -0.00001 -0.00006 2.63902 R2 2.62705 0.00000 0.00021 -0.00011 0.00009 2.62714 R3 2.04853 0.00001 0.00001 0.00001 0.00002 2.04855 R4 2.81293 -0.00004 -0.00007 -0.00005 -0.00012 2.81281 R5 2.63968 0.00002 0.00020 -0.00008 0.00012 2.63980 R6 2.64028 -0.00003 -0.00018 0.00013 -0.00005 2.64023 R7 2.64648 0.00004 0.00038 -0.00026 0.00013 2.64661 R8 2.62528 0.00002 0.00019 -0.00012 0.00007 2.62535 R9 2.04772 0.00001 0.00002 -0.00000 0.00002 2.04774 R10 2.64102 -0.00002 -0.00008 0.00001 -0.00007 2.64095 R11 2.04565 0.00000 0.00001 -0.00000 0.00001 2.04565 R12 2.64348 0.00004 0.00027 -0.00016 0.00011 2.64358 R13 2.82953 -0.00002 -0.00052 0.00035 -0.00016 2.82936 R14 2.61764 -0.00004 -0.00025 0.00012 -0.00013 2.61751 R15 2.04560 0.00000 0.00003 -0.00003 0.00000 2.04561 R16 2.04790 -0.00000 -0.00003 0.00002 -0.00001 2.04789 R17 2.29830 0.00003 0.00018 -0.00011 0.00006 2.29836 R18 2.86526 0.00000 0.00007 -0.00006 0.00001 2.86527 R19 2.06566 0.00000 -0.00000 -0.00000 -0.00000 2.06566 R20 2.05561 -0.00000 -0.00001 0.00001 -0.00001 2.05561 R21 2.06563 0.00000 0.00001 -0.00000 0.00001 2.06564 R22 2.63722 0.00000 -0.00017 0.00006 -0.00010 2.63712 R23 2.05006 -0.00000 0.00000 -0.00001 -0.00001 2.05005 R24 2.63791 0.00001 0.00018 -0.00007 0.00010 2.63801 R25 2.84946 -0.00000 -0.00004 0.00003 -0.00001 2.84944 R26 2.62641 -0.00002 -0.00021 0.00007 -0.00013 2.62628 R27 2.05010 0.00000 0.00005 -0.00003 0.00002 2.05011 R28 2.04848 -0.00001 -0.00002 0.00001 -0.00001 2.04847 R29 2.06261 0.00000 -0.00003 -0.00001 -0.00004 2.06257 R30 2.06858 -0.00000 -0.00004 0.00003 -0.00001 2.06856 R31 2.06284 0.00000 0.00010 -0.00003 0.00006 2.06291 A1 2.10833 -0.00001 0.00004 -0.00002 0.00003 2.10835 A2 2.08555 -0.00001 -0.00009 0.00001 -0.00008 2.08547 A3 2.08930 0.00002 0.00005 0.00000 0.00005 2.08936 A4 2.11211 -0.00006 -0.00072 0.00041 -0.00031 2.11180 A5 2.06227 0.00002 -0.00001 -0.00001 -0.00002 2.06225 A6 2.10812 0.00006 0.00075 -0.00042 0.00033 2.10845 A7 2.10950 -0.00006 -0.00054 0.00024 -0.00030 2.10920 A8 2.10628 0.00007 0.00061 -0.00028 0.00034 2.10662 A9 2.06670 0.00002 -0.00006 0.00001 -0.00004 2.06666 A10 2.10829 -0.00001 0.00004 -0.00000 0.00004 2.10833 A11 2.08355 -0.00000 0.00007 -0.00010 -0.00003 2.08352 A12 2.09133 0.00001 -0.00010 0.00010 -0.00001 2.09132 A13 2.10586 -0.00000 0.00006 -0.00006 -0.00000 2.10586 A14 2.07566 -0.00000 -0.00015 0.00012 -0.00003 2.07563 A15 2.10164 0.00000 0.00009 -0.00006 0.00003 2.10167 A16 2.06984 0.00000 -0.00013 0.00009 -0.00004 2.06980 A17 2.14200 -0.00000 0.00003 -0.00002 0.00000 2.14200 A18 2.07135 0.00000 0.00011 -0.00007 0.00004 2.07139 A19 2.10662 0.00001 0.00011 -0.00006 0.00005 2.10667 A20 2.06597 -0.00000 -0.00005 0.00002 -0.00003 2.06594 A21 2.11060 -0.00000 -0.00007 0.00004 -0.00002 2.11057 A22 2.10894 -0.00001 -0.00002 0.00002 -0.00001 2.10894 A23 2.08158 0.00000 -0.00017 0.00010 -0.00007 2.08151 A24 2.09261 0.00001 0.00019 -0.00011 0.00007 2.09268 A25 2.10614 0.00000 0.00004 -0.00002 0.00002 2.10616 A26 2.07636 0.00000 0.00022 -0.00018 0.00005 2.07640 A27 2.10069 -0.00001 -0.00026 0.00020 -0.00007 2.10062 A28 1.93639 0.00000 0.00010 -0.00004 0.00007 1.93645 A29 1.89712 -0.00000 -0.00007 0.00002 -0.00005 1.89707 A30 1.93643 0.00000 -0.00001 0.00000 -0.00001 1.93642 A31 1.90944 0.00000 0.00003 0.00000 0.00003 1.90948 A32 1.87469 -0.00000 -0.00001 0.00000 -0.00001 1.87468 A33 1.90955 -0.00000 -0.00004 0.00001 -0.00003 1.90952 A34 2.11570 -0.00000 -0.00005 0.00003 -0.00002 2.11568 A35 2.08194 -0.00000 -0.00012 0.00010 -0.00001 2.08193 A36 2.08553 0.00000 0.00017 -0.00013 0.00003 2.08556 A37 2.05596 0.00000 -0.00002 0.00001 -0.00001 2.05595 A38 2.11399 -0.00000 0.00023 -0.00006 0.00017 2.11416 A39 2.11302 -0.00000 -0.00020 0.00005 -0.00016 2.11287 A40 2.11596 0.00000 0.00012 -0.00008 0.00004 2.11600 A41 2.08555 -0.00001 -0.00011 0.00007 -0.00004 2.08551 A42 2.08167 0.00000 -0.00001 0.00001 0.00000 2.08168 A43 2.10802 -0.00002 -0.00008 0.00006 -0.00002 2.10801 A44 2.08549 0.00000 -0.00002 -0.00003 -0.00005 2.08544 A45 2.08957 0.00001 0.00010 -0.00004 0.00007 2.08964 A46 1.94457 -0.00000 -0.00012 0.00009 -0.00004 1.94454 A47 1.93755 0.00001 0.00027 -0.00014 0.00013 1.93768 A48 1.94434 -0.00000 -0.00005 0.00003 -0.00002 1.94432 A49 1.87408 -0.00000 0.00018 -0.00005 0.00012 1.87420 A50 1.88667 -0.00000 -0.00015 0.00008 -0.00007 1.88659 A51 1.87344 -0.00000 -0.00013 0.00001 -0.00012 1.87332 D1 3.11580 0.00046 0.00035 -0.00019 0.00016 3.11597 D2 0.01355 -0.00040 -0.00019 0.00037 0.00019 0.01374 D3 -0.02335 0.00052 0.00079 -0.00066 0.00013 -0.02322 D4 -3.12560 -0.00034 0.00026 -0.00009 0.00016 -3.12544 D5 -0.00552 0.00017 0.00038 -0.00044 -0.00006 -0.00558 D6 3.14030 0.00012 0.00045 -0.00047 -0.00002 3.14028 D7 3.13363 0.00012 -0.00006 0.00003 -0.00003 3.13359 D8 -0.00374 0.00006 0.00001 0.00000 0.00001 -0.00373 D9 1.25664 -0.00227 -0.00000 0.00000 -0.00000 1.25664 D10 -1.92583 -0.00139 0.00047 -0.00054 -0.00007 -1.92590 D11 -1.92533 -0.00139 0.00053 -0.00057 -0.00004 -1.92537 D12 1.17539 -0.00051 0.00100 -0.00111 -0.00011 1.17528 D13 -0.01768 0.00040 0.00003 -0.00021 -0.00018 -0.01786 D14 3.13934 0.00034 -0.00006 -0.00002 -0.00008 3.13926 D15 -3.12002 -0.00046 -0.00047 0.00033 -0.00014 -3.12016 D16 0.03699 -0.00051 -0.00057 0.00053 -0.00004 0.03696 D17 3.11720 0.00046 0.00028 -0.00033 -0.00005 3.11715 D18 -0.01927 0.00052 0.00010 -0.00016 -0.00006 -0.01933 D19 0.01558 -0.00040 -0.00020 0.00020 0.00000 0.01558 D20 -3.12089 -0.00034 -0.00038 0.00037 -0.00000 -3.12090 D21 -3.11815 -0.00046 -0.00017 0.00018 0.00001 -3.11814 D22 0.03434 -0.00051 -0.00001 0.00018 0.00016 0.03450 D23 -0.01645 0.00040 0.00028 -0.00034 -0.00006 -0.01651 D24 3.13604 0.00034 0.00043 -0.00034 0.00009 3.13613 D25 -0.00649 0.00017 -0.00001 0.00004 0.00003 -0.00645 D26 -3.13980 0.00011 0.00000 -0.00008 -0.00008 -3.13988 D27 3.12996 0.00011 0.00017 -0.00013 0.00004 3.13000 D28 -0.00335 0.00006 0.00019 -0.00026 -0.00007 -0.00342 D29 -0.00210 0.00007 0.00014 -0.00015 -0.00001 -0.00211 D30 -3.14095 -0.00001 0.00009 -0.00006 0.00003 -3.14092 D31 3.13109 0.00013 0.00012 -0.00002 0.00010 3.13119 D32 -0.00776 0.00005 0.00007 0.00007 0.00015 -0.00761 D33 0.00124 -0.00007 -0.00006 0.00001 -0.00005 0.00119 D34 -3.14149 -0.00012 -0.00036 0.00035 -0.00000 -3.14150 D35 3.14020 0.00001 -0.00001 -0.00008 -0.00009 3.14011 D36 -0.00253 -0.00005 -0.00031 0.00026 -0.00004 -0.00258 D37 -3.14135 0.00004 0.00098 -0.00060 0.00038 -3.14097 D38 0.00016 0.00004 0.00101 -0.00063 0.00038 0.00054 D39 0.00299 -0.00004 0.00093 -0.00050 0.00042 0.00341 D40 -3.13869 -0.00004 0.00096 -0.00054 0.00042 -3.13827 D41 0.00820 -0.00017 -0.00015 0.00024 0.00009 0.00829 D42 3.13884 -0.00012 -0.00031 0.00024 -0.00007 3.13877 D43 -3.13222 -0.00011 0.00015 -0.00011 0.00004 -3.13218 D44 -0.00158 -0.00006 -0.00001 -0.00011 -0.00012 -0.00170 D45 1.04126 -0.00000 -0.00079 0.00032 -0.00047 1.04079 D46 3.14153 0.00000 -0.00073 0.00032 -0.00042 3.14111 D47 -1.04122 -0.00000 -0.00084 0.00034 -0.00049 -1.04172 D48 -2.10042 -0.00000 -0.00076 0.00029 -0.00047 -2.10089 D49 -0.00015 0.00000 -0.00070 0.00028 -0.00042 -0.00056 D50 2.10029 -0.00000 -0.00080 0.00031 -0.00049 2.09979 D51 0.00120 0.00006 -0.00041 0.00033 -0.00008 0.00112 D52 -3.11842 -0.00000 -0.00089 0.00064 -0.00025 -3.11867 D53 3.13855 0.00012 -0.00048 0.00035 -0.00012 3.13843 D54 0.01893 0.00005 -0.00096 0.00067 -0.00029 0.01864 D55 -0.00535 -0.00006 0.00025 -0.00016 0.00009 -0.00527 D56 3.13450 -0.00012 0.00025 -0.00011 0.00014 3.13465 D57 3.11428 0.00000 0.00074 -0.00048 0.00026 3.11454 D58 -0.02905 -0.00005 0.00074 -0.00043 0.00031 -0.02873 D59 -0.50443 0.00003 0.00893 0.00067 0.00961 -0.49482 D60 1.58342 0.00003 0.00926 0.00057 0.00982 1.59324 D61 -2.61288 0.00004 0.00924 0.00050 0.00974 -2.60314 D62 2.65986 -0.00004 0.00843 0.00100 0.00943 2.66929 D63 -1.53548 -0.00004 0.00876 0.00089 0.00965 -1.52583 D64 0.55141 -0.00003 0.00874 0.00082 0.00957 0.56097 D65 0.01391 -0.00017 -0.00007 0.00011 0.00004 0.01395 D66 3.14004 -0.00012 0.00003 -0.00009 -0.00006 3.13998 D67 -3.12595 -0.00012 -0.00007 0.00006 -0.00001 -3.12596 D68 0.00018 -0.00006 0.00003 -0.00014 -0.00011 0.00007 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.015836 0.001800 NO RMS Displacement 0.002634 0.001200 NO Predicted change in Energy=-8.912412D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155503 -0.775905 0.181375 2 6 0 0.022957 -0.034616 1.351365 3 6 0 1.298714 -0.103070 2.115116 4 6 0 2.462108 0.492574 1.621407 5 6 0 3.645233 0.452960 2.348551 6 6 0 3.695027 -0.177807 3.594642 7 6 0 2.528166 -0.765629 4.094528 8 6 0 1.348861 -0.724587 3.369178 9 1 0 0.453172 -1.186499 3.767649 10 1 0 2.570757 -1.253151 5.060080 11 6 0 4.943980 -0.247207 4.417448 12 8 0 4.945233 -0.806595 5.497413 13 6 0 6.211358 0.391553 3.883864 14 1 0 6.068151 1.461898 3.714400 15 1 0 7.008305 0.243956 4.609368 16 1 0 6.501952 -0.054736 2.929282 17 1 0 4.528223 0.925780 1.937940 18 1 0 2.436062 0.994648 0.661475 19 6 0 -1.359531 -0.732309 -0.512264 20 6 0 -2.426809 0.045038 -0.060520 21 6 0 -2.246056 0.780375 1.112235 22 6 0 -1.046391 0.736899 1.812498 23 1 0 -0.932168 1.319046 2.719757 24 1 0 -3.055560 1.399168 1.484728 25 6 0 -3.741645 0.068070 -0.798299 26 1 0 -3.604694 -0.129459 -1.862971 27 1 0 -4.423611 -0.694675 -0.409234 28 1 0 -4.240071 1.033667 -0.693992 29 1 0 -1.470978 -1.317119 -1.419154 30 1 0 0.655067 -1.393949 -0.187617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396508 0.000000 3 C 2.511336 1.488474 0.000000 4 C 3.245708 2.510042 1.397150 0.000000 5 C 4.544486 3.788534 2.422770 1.389277 0.000000 6 C 5.180221 4.305449 2.817250 2.421395 1.397530 7 C 4.744992 3.786211 2.422521 2.775566 2.404420 8 C 3.525313 2.511105 1.400525 2.403228 2.775179 9 H 3.660661 2.711152 2.149332 3.385479 3.858876 10 H 5.609101 4.661617 3.407872 3.857957 3.379010 11 C 6.650455 5.801941 4.313870 3.811142 2.541125 12 O 7.367408 6.481856 5.023144 4.783008 3.632053 13 C 7.457097 6.700109 5.244730 4.380158 2.990979 14 H 7.498259 6.660920 5.268241 4.280625 2.958722 15 H 8.483359 7.712799 6.240285 5.445882 4.057738 16 H 7.238286 6.668403 5.266772 4.281404 2.959029 17 H 5.283800 4.643689 3.394062 2.134641 1.082512 18 H 3.175147 2.712638 2.147468 1.083617 2.145168 19 C 1.390223 2.423049 3.790163 4.545087 5.885302 20 C 2.427199 2.828625 4.316810 5.189478 6.545205 21 C 2.767476 2.422770 3.788356 4.744355 6.028513 22 C 2.396418 1.396920 2.509312 3.522184 4.730678 23 H 3.381628 2.148758 2.713824 3.662041 4.673382 24 H 3.852272 3.398645 4.649065 5.593322 6.822178 25 C 3.812147 4.336338 5.824301 6.672461 8.038455 26 H 4.061300 4.847763 6.314212 7.023809 8.404615 27 H 4.309544 4.827770 6.282304 7.276414 8.603992 28 H 4.552419 4.847487 6.313588 7.111474 8.471853 29 H 2.141280 3.398887 4.651470 5.290479 6.595786 30 H 1.084046 2.148445 2.717209 3.177567 4.334086 6 7 8 9 10 6 C 0.000000 7 C 1.398923 0.000000 8 C 2.419565 1.385127 0.000000 9 H 3.399561 2.142331 1.083698 0.000000 10 H 2.137255 1.082489 2.152105 2.481730 0.000000 11 C 1.497234 2.491826 3.775134 4.633774 2.656518 12 O 2.361975 2.794991 4.179712 4.828563 2.455364 13 C 2.596101 3.866439 5.015430 5.971638 4.164434 14 H 2.886987 4.199746 5.212637 6.208449 4.627539 15 H 3.490755 4.621252 5.874134 6.761987 4.704924 16 H 2.887331 4.201684 5.215031 6.210595 4.629341 17 H 2.157958 3.392929 3.857524 4.941215 4.281025 18 H 3.400458 3.859134 3.386655 4.282239 4.941505 19 C 6.536261 6.028087 4.732974 4.670101 6.838820 20 C 7.133494 6.517160 5.158569 4.946297 7.271967 21 C 6.509756 5.837585 4.503569 4.266808 6.551519 22 C 5.147210 4.499190 3.208805 3.125822 5.252699 23 H 4.941349 4.267291 3.130699 3.048770 4.935969 24 H 7.246310 6.532640 5.240268 4.920223 7.174495 25 C 8.640744 7.996583 6.626418 6.326002 8.712786 26 H 9.114482 8.573708 7.229610 7.020505 9.344919 27 H 9.066998 8.283484 6.899183 6.439818 8.896430 28 H 9.100870 8.483892 7.130005 6.845576 9.204687 29 H 7.288607 6.833593 5.588445 5.533746 7.636766 30 H 5.002583 4.715936 3.685130 3.965845 5.588203 11 12 13 14 15 11 C 0.000000 12 O 1.216240 0.000000 13 C 1.516237 2.375325 0.000000 14 H 2.163117 3.096149 1.093099 0.000000 15 H 2.130614 2.479626 1.087781 1.779955 0.000000 16 H 2.163091 3.095798 1.093090 1.762037 1.779973 17 H 2.774295 3.980561 2.627729 2.411350 3.708398 18 H 4.683929 5.738180 5.000037 4.767678 6.087266 19 C 8.016959 8.710441 8.826515 8.823247 9.859254 20 C 8.629376 9.271617 9.502429 9.403290 10.529426 21 C 7.979785 8.571050 8.908477 8.738523 9.907618 22 C 6.605965 7.201426 7.555445 7.399971 8.540703 23 H 6.313827 6.839412 7.296941 7.072071 8.232713 24 H 8.677789 9.218444 9.625326 9.392415 10.600909 25 C 10.136246 10.763961 11.004069 10.887575 12.034751 26 H 10.608362 11.301991 11.386502 11.278449 12.436493 27 H 10.547457 11.075930 11.520119 11.477466 12.520228 28 H 10.588401 11.228974 11.428099 11.219481 12.460949 29 H 8.738554 9.448137 9.489986 9.534924 10.520375 30 H 6.396593 7.146332 7.115991 7.258310 8.127572 16 17 18 19 20 16 H 0.000000 17 H 2.416563 0.000000 18 H 4.772381 2.451784 0.000000 19 C 8.608499 6.589265 4.332040 0.000000 20 C 9.416562 7.289857 5.007050 1.395501 0.000000 21 C 8.973668 6.825965 4.708644 2.390217 1.395975 22 C 7.671465 5.579224 3.676788 2.767878 2.427431 23 H 7.562891 5.530078 3.960648 3.851838 3.403966 24 H 9.774794 7.612047 5.567700 3.377526 2.148671 25 C 10.901432 8.752907 6.415103 2.529207 1.507860 26 H 11.185506 9.039070 6.642828 2.688604 2.160252 27 H 11.442165 9.395235 7.145302 3.066043 2.157776 28 H 11.388757 9.155419 6.812456 3.383668 2.160230 29 H 9.168976 7.231258 4.993820 1.084837 2.148248 30 H 6.759779 4.990037 3.098111 2.145173 3.403645 21 22 23 24 25 21 C 0.000000 22 C 1.389768 0.000000 23 H 2.144900 1.084002 0.000000 24 H 1.084874 2.140745 2.457744 0.000000 25 C 2.528696 3.811559 4.672774 2.730338 0.000000 26 H 3.394929 4.561201 5.499268 3.720932 1.091467 27 H 3.038484 4.288485 5.102531 3.137329 1.094636 28 H 2.702352 4.070645 4.762073 2.506687 1.091644 29 H 3.377597 3.852640 4.936625 4.280379 2.731325 30 H 3.851469 3.381705 4.281644 4.936293 4.673490 26 27 28 29 30 26 H 0.000000 27 H 1.761660 0.000000 28 H 1.767223 1.761233 0.000000 29 H 2.481986 3.182046 3.704043 0.000000 30 H 4.748822 5.131381 5.487451 2.458181 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2329106 0.1987777 0.1921918 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8156293749 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.26D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.95D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000099 0.000533 0.000145 Rot= 1.000000 -0.000141 -0.000016 -0.000066 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) = -655.456550620 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0043 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 0.000886848 0.001876884 -0.001330392 2 6 -0.001033181 -0.003784053 0.001412783 3 6 -0.000439805 0.003998569 0.001068733 4 6 0.000583349 -0.002088441 -0.001154146 5 6 0.000000476 -0.000003309 0.000002060 6 6 -0.000004635 0.000005666 -0.000010942 7 6 -0.000008996 -0.000003599 0.000001310 8 6 0.000008840 -0.000000305 0.000001639 9 1 -0.000000099 -0.000000530 0.000000639 10 1 0.000002506 0.000000513 -0.000000124 11 6 0.000007885 -0.000005575 0.000012920 12 8 -0.000000255 0.000003401 -0.000007428 13 6 -0.000000922 0.000000624 -0.000000802 14 1 -0.000000094 -0.000000545 0.000000515 15 1 0.000001022 0.000000223 -0.000000141 16 1 -0.000000391 0.000000157 0.000000324 17 1 -0.000000990 0.000000435 -0.000000199 18 1 -0.000002156 0.000000951 -0.000001167 19 6 0.000005085 -0.000002964 0.000003106 20 6 -0.000001014 -0.000002523 -0.000001766 21 6 0.000001602 0.000003018 0.000004674 22 6 -0.000006172 -0.000000926 -0.000003578 23 1 0.000000124 0.000000555 0.000000317 24 1 -0.000000613 -0.000001831 0.000000496 25 6 -0.000001269 0.000003175 0.000003346 26 1 -0.000000512 -0.000000595 -0.000000940 27 1 0.000001710 -0.000000781 -0.000000343 28 1 0.000000174 0.000000065 -0.000000459 29 1 -0.000000635 0.000001635 -0.000000785 30 1 0.000002118 0.000000106 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003998569 RMS 0.000721269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002275101 RMS 0.000290753 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 7 out of 31 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= -9.46D-08 DEPred=-8.91D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.37D-02 DXMaxT set to 8.32D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00003 0.00144 0.00435 0.01225 0.01605 Eigenvalues --- 0.01746 0.01853 0.01930 0.02035 0.02086 Eigenvalues --- 0.02149 0.02160 0.02187 0.02205 0.02210 Eigenvalues --- 0.02235 0.02256 0.02390 0.02427 0.02584 Eigenvalues --- 0.02640 0.03557 0.06781 0.06919 0.07148 Eigenvalues --- 0.07168 0.12764 0.13522 0.14863 0.14962 Eigenvalues --- 0.15620 0.15915 0.15996 0.15999 0.16001 Eigenvalues --- 0.16013 0.16030 0.16045 0.16110 0.16218 Eigenvalues --- 0.18638 0.20675 0.21940 0.22024 0.22622 Eigenvalues --- 0.22987 0.23180 0.23618 0.24101 0.24924 Eigenvalues --- 0.25609 0.26870 0.30881 0.31454 0.31770 Eigenvalues --- 0.33139 0.33363 0.34214 0.34368 0.34479 Eigenvalues --- 0.34530 0.34779 0.35081 0.35380 0.35411 Eigenvalues --- 0.35587 0.35593 0.35700 0.35805 0.35892 Eigenvalues --- 0.36114 0.41986 0.42326 0.42883 0.44904 Eigenvalues --- 0.45180 0.45639 0.45820 0.46776 0.48040 Eigenvalues --- 0.48097 0.50544 0.908191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.06D-05 Eigenvector: D60 D63 D61 D64 D59 1 0.41298 0.41243 0.40648 0.40593 0.40589 D62 A39 A38 A51 A49 1 0.40534 -0.00700 0.00692 -0.00537 0.00534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.42258518D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.46924 -0.51821 0.04897 0.00000 Iteration 1 RMS(Cart)= 0.00112250 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63902 -0.00000 -0.00002 -0.00001 -0.00003 2.63899 R2 2.62714 -0.00000 0.00004 -0.00000 0.00003 2.62717 R3 2.04855 0.00000 0.00001 -0.00001 0.00000 2.04855 R4 2.81281 -0.00001 -0.00006 0.00003 -0.00002 2.81278 R5 2.63980 -0.00000 0.00005 -0.00000 0.00004 2.63984 R6 2.64023 -0.00000 -0.00002 0.00002 0.00000 2.64023 R7 2.64661 -0.00000 0.00005 -0.00004 0.00001 2.64662 R8 2.62535 -0.00000 0.00003 -0.00002 0.00001 2.62536 R9 2.04774 0.00000 0.00001 -0.00001 0.00000 2.04774 R10 2.64095 0.00000 -0.00003 0.00002 -0.00001 2.64094 R11 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R12 2.64358 0.00001 0.00004 -0.00003 0.00001 2.64359 R13 2.82936 0.00001 -0.00006 0.00008 0.00003 2.82939 R14 2.61751 -0.00000 -0.00005 0.00004 -0.00001 2.61750 R15 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04789 0.00000 -0.00000 0.00001 0.00000 2.04790 R17 2.29836 -0.00001 0.00002 -0.00003 -0.00001 2.29835 R18 2.86527 -0.00000 0.00000 -0.00001 -0.00000 2.86527 R19 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R20 2.05561 0.00000 -0.00000 0.00000 0.00000 2.05561 R21 2.06564 -0.00000 0.00001 -0.00001 -0.00000 2.06564 R22 2.63712 0.00001 -0.00004 0.00000 -0.00004 2.63708 R23 2.05005 -0.00000 -0.00001 0.00000 -0.00001 2.05004 R24 2.63801 0.00001 0.00004 0.00000 0.00004 2.63805 R25 2.84944 -0.00000 -0.00001 0.00000 -0.00000 2.84944 R26 2.62628 -0.00000 -0.00006 0.00001 -0.00005 2.62623 R27 2.05011 -0.00000 0.00001 -0.00000 0.00000 2.05012 R28 2.04847 0.00000 -0.00000 0.00001 0.00000 2.04847 R29 2.06257 0.00000 -0.00002 -0.00000 -0.00002 2.06255 R30 2.06856 -0.00000 -0.00001 0.00000 -0.00000 2.06856 R31 2.06291 -0.00000 0.00003 -0.00000 0.00002 2.06293 A1 2.10835 -0.00001 0.00001 -0.00001 0.00000 2.10836 A2 2.08547 0.00000 -0.00003 0.00003 -0.00001 2.08547 A3 2.08936 0.00001 0.00002 -0.00002 0.00000 2.08936 A4 2.11180 -0.00000 -0.00012 0.00012 -0.00000 2.11180 A5 2.06225 0.00003 -0.00001 0.00001 -0.00001 2.06224 A6 2.10845 0.00000 0.00013 -0.00012 0.00001 2.10846 A7 2.10920 -0.00000 -0.00012 0.00010 -0.00003 2.10918 A8 2.10662 0.00001 0.00014 -0.00011 0.00003 2.10665 A9 2.06666 0.00003 -0.00002 0.00001 -0.00001 2.06665 A10 2.10833 -0.00001 0.00002 -0.00001 0.00000 2.10834 A11 2.08352 0.00000 -0.00002 0.00000 -0.00001 2.08350 A12 2.09132 0.00001 0.00000 0.00001 0.00001 2.09133 A13 2.10586 -0.00000 -0.00000 0.00000 -0.00000 2.10585 A14 2.07563 -0.00000 -0.00001 0.00000 -0.00001 2.07563 A15 2.10167 0.00000 0.00001 -0.00000 0.00001 2.10168 A16 2.06980 0.00001 -0.00001 0.00002 0.00000 2.06980 A17 2.14200 -0.00000 0.00000 0.00001 0.00001 2.14201 A18 2.07139 -0.00001 0.00001 -0.00003 -0.00002 2.07137 A19 2.10667 -0.00000 0.00002 -0.00002 -0.00000 2.10667 A20 2.06594 -0.00000 -0.00001 -0.00000 -0.00001 2.06593 A21 2.11057 0.00000 -0.00001 0.00003 0.00002 2.11059 A22 2.10894 -0.00001 -0.00000 0.00001 0.00000 2.10894 A23 2.08151 0.00001 -0.00003 0.00002 -0.00000 2.08151 A24 2.09268 0.00000 0.00003 -0.00003 -0.00000 2.09268 A25 2.10616 -0.00000 0.00001 -0.00001 -0.00000 2.10616 A26 2.07640 -0.00000 0.00001 -0.00001 -0.00000 2.07640 A27 2.10062 0.00000 -0.00002 0.00002 0.00000 2.10062 A28 1.93645 -0.00000 0.00003 -0.00003 -0.00000 1.93645 A29 1.89707 0.00000 -0.00002 0.00003 0.00001 1.89708 A30 1.93642 -0.00000 -0.00000 0.00000 -0.00000 1.93642 A31 1.90948 -0.00000 0.00001 -0.00002 -0.00000 1.90947 A32 1.87468 0.00000 -0.00000 0.00001 0.00000 1.87468 A33 1.90952 -0.00000 -0.00001 0.00001 -0.00000 1.90952 A34 2.11568 -0.00000 -0.00001 0.00001 -0.00000 2.11568 A35 2.08193 0.00000 -0.00000 0.00001 0.00001 2.08194 A36 2.08556 -0.00000 0.00001 -0.00002 -0.00001 2.08556 A37 2.05595 0.00001 -0.00000 0.00001 0.00000 2.05596 A38 2.11416 -0.00000 0.00007 0.00001 0.00008 2.11423 A39 2.11287 -0.00000 -0.00007 -0.00001 -0.00008 2.11279 A40 2.11600 -0.00000 0.00001 -0.00002 -0.00000 2.11599 A41 2.08551 -0.00000 -0.00002 0.00001 -0.00000 2.08551 A42 2.08168 0.00000 0.00000 0.00000 0.00001 2.08168 A43 2.10801 -0.00001 -0.00001 0.00001 0.00001 2.10801 A44 2.08544 0.00001 -0.00002 0.00001 -0.00001 2.08542 A45 2.08964 0.00000 0.00003 -0.00002 0.00001 2.08965 A46 1.94454 0.00000 -0.00001 0.00001 -0.00000 1.94454 A47 1.93768 -0.00000 0.00005 -0.00005 -0.00000 1.93767 A48 1.94432 0.00000 -0.00001 0.00001 0.00000 1.94432 A49 1.87420 -0.00000 0.00005 -0.00000 0.00005 1.87425 A50 1.88659 -0.00000 -0.00003 0.00002 -0.00001 1.88658 A51 1.87332 0.00000 -0.00005 0.00001 -0.00004 1.87328 D1 3.11597 0.00046 0.00005 -0.00013 -0.00008 3.11589 D2 0.01374 -0.00040 0.00010 -0.00011 -0.00001 0.01373 D3 -0.02322 0.00052 0.00003 -0.00007 -0.00005 -0.02326 D4 -3.12544 -0.00034 0.00007 -0.00006 0.00002 -3.12542 D5 -0.00558 0.00017 -0.00004 0.00006 0.00002 -0.00556 D6 3.14028 0.00012 -0.00002 0.00002 -0.00000 3.14028 D7 3.13359 0.00012 -0.00002 0.00000 -0.00001 3.13358 D8 -0.00373 0.00006 0.00000 -0.00003 -0.00003 -0.00376 D9 1.25664 -0.00228 -0.00000 0.00000 -0.00000 1.25663 D10 -1.92590 -0.00140 -0.00006 0.00004 -0.00002 -1.92592 D11 -1.92537 -0.00139 -0.00005 -0.00001 -0.00006 -1.92543 D12 1.17528 -0.00051 -0.00011 0.00003 -0.00009 1.17519 D13 -0.01786 0.00040 -0.00009 0.00010 0.00001 -0.01785 D14 3.13926 0.00034 -0.00004 0.00004 -0.00000 3.13925 D15 -3.12016 -0.00046 -0.00004 0.00011 0.00007 -3.12009 D16 0.03696 -0.00052 0.00001 0.00004 0.00006 0.03701 D17 3.11715 0.00046 -0.00004 0.00006 0.00002 3.11717 D18 -0.01933 0.00052 -0.00004 0.00003 -0.00001 -0.01934 D19 0.01558 -0.00040 0.00001 0.00003 0.00004 0.01563 D20 -3.12090 -0.00034 0.00002 -0.00001 0.00001 -3.12089 D21 -3.11814 -0.00046 0.00002 0.00000 0.00002 -3.11812 D22 0.03450 -0.00052 0.00009 -0.00009 -0.00000 0.03450 D23 -0.01651 0.00040 -0.00004 0.00004 -0.00000 -0.01651 D24 3.13613 0.00034 0.00002 -0.00005 -0.00002 3.13611 D25 -0.00645 0.00017 0.00001 -0.00007 -0.00006 -0.00651 D26 -3.13988 0.00011 -0.00004 0.00001 -0.00003 -3.13991 D27 3.13000 0.00011 0.00001 -0.00003 -0.00002 3.12998 D28 -0.00342 0.00006 -0.00004 0.00004 0.00000 -0.00342 D29 -0.00211 0.00007 -0.00001 0.00004 0.00003 -0.00208 D30 -3.14092 -0.00001 0.00001 0.00001 0.00002 -3.14089 D31 3.13119 0.00012 0.00004 -0.00004 0.00000 3.13120 D32 -0.00761 0.00005 0.00006 -0.00007 -0.00000 -0.00762 D33 0.00119 -0.00007 -0.00002 0.00003 0.00001 0.00120 D34 -3.14150 -0.00012 0.00001 -0.00000 0.00001 -3.14149 D35 3.14011 0.00001 -0.00004 0.00006 0.00002 3.14013 D36 -0.00258 -0.00005 -0.00001 0.00002 0.00002 -0.00256 D37 -3.14097 0.00004 0.00015 -0.00020 -0.00005 -3.14103 D38 0.00054 0.00004 0.00014 -0.00020 -0.00006 0.00048 D39 0.00341 -0.00004 0.00017 -0.00023 -0.00006 0.00335 D40 -3.13827 -0.00004 0.00017 -0.00023 -0.00006 -3.13833 D41 0.00829 -0.00017 0.00005 -0.00007 -0.00003 0.00826 D42 3.13877 -0.00011 -0.00002 0.00002 -0.00000 3.13876 D43 -3.13218 -0.00011 0.00001 -0.00004 -0.00002 -3.13220 D44 -0.00170 -0.00006 -0.00006 0.00005 -0.00000 -0.00170 D45 1.04079 -0.00000 -0.00019 0.00023 0.00004 1.04082 D46 3.14111 0.00000 -0.00017 0.00021 0.00004 3.14115 D47 -1.04172 0.00000 -0.00020 0.00024 0.00004 -1.04168 D48 -2.10089 -0.00000 -0.00020 0.00023 0.00003 -2.10085 D49 -0.00056 0.00000 -0.00017 0.00021 0.00003 -0.00053 D50 2.09979 0.00000 -0.00020 0.00024 0.00004 2.09983 D51 0.00112 0.00006 -0.00002 0.00001 -0.00001 0.00110 D52 -3.11867 -0.00000 -0.00009 0.00005 -0.00003 -3.11870 D53 3.13843 0.00012 -0.00004 0.00005 0.00001 3.13843 D54 0.01864 0.00005 -0.00010 0.00009 -0.00001 0.01863 D55 -0.00527 -0.00007 0.00003 -0.00003 0.00001 -0.00526 D56 3.13465 -0.00012 0.00006 -0.00002 0.00004 3.13469 D57 3.11454 0.00000 0.00010 -0.00007 0.00003 3.11456 D58 -0.02873 -0.00005 0.00012 -0.00007 0.00006 -0.02868 D59 -0.49482 0.00004 0.00417 0.00009 0.00425 -0.49057 D60 1.59324 0.00003 0.00426 0.00005 0.00431 1.59755 D61 -2.60314 0.00003 0.00422 0.00004 0.00426 -2.59888 D62 2.66929 -0.00003 0.00410 0.00013 0.00423 2.67352 D63 -1.52583 -0.00003 0.00419 0.00010 0.00429 -1.52154 D64 0.56097 -0.00003 0.00416 0.00009 0.00424 0.56521 D65 0.01395 -0.00017 0.00003 -0.00003 -0.00000 0.01395 D66 3.13998 -0.00011 -0.00003 0.00003 0.00001 3.13999 D67 -3.12596 -0.00012 -0.00000 -0.00003 -0.00003 -3.12600 D68 0.00007 -0.00006 -0.00005 0.00003 -0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.007475 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-7.445583D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155359 -0.775646 0.181183 2 6 0 0.022989 -0.034588 1.351317 3 6 0 1.298719 -0.103078 2.115083 4 6 0 2.462053 0.492789 1.621500 5 6 0 3.645188 0.453136 2.348629 6 6 0 3.695033 -0.177837 3.594608 7 6 0 2.528221 -0.765859 4.094391 8 6 0 1.348927 -0.724818 3.369038 9 1 0 0.453279 -1.186888 3.767424 10 1 0 2.570867 -1.253531 5.059865 11 6 0 4.943991 -0.247276 4.417427 12 8 0 4.945260 -0.806801 5.497317 13 6 0 6.211340 0.391616 3.883938 14 1 0 6.068088 1.461981 3.714644 15 1 0 7.008302 0.243941 4.609412 16 1 0 6.501945 -0.054512 2.929284 17 1 0 4.528132 0.926109 1.938098 18 1 0 2.435947 0.995041 0.661660 19 6 0 -1.359413 -0.732097 -0.512448 20 6 0 -2.426791 0.044987 -0.060549 21 6 0 -2.246150 0.780120 1.112378 22 6 0 -1.046497 0.736680 1.812615 23 1 0 -0.932352 1.318646 2.720002 24 1 0 -3.055762 1.398688 1.485015 25 6 0 -3.741664 0.068069 -0.798258 26 1 0 -3.605227 -0.133414 -1.862245 27 1 0 -4.425113 -0.691931 -0.406440 28 1 0 -4.238170 1.035019 -0.697249 29 1 0 -1.470777 -1.316725 -1.419462 30 1 0 0.655303 -1.393502 -0.187929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396492 0.000000 3 C 2.511306 1.488461 0.000000 4 C 3.245657 2.510012 1.397150 0.000000 5 C 4.544435 3.788513 2.422774 1.389280 0.000000 6 C 5.180189 4.305436 2.817251 2.421391 1.397524 7 C 4.744986 3.786212 2.422523 2.775566 2.404423 8 C 3.525320 2.511121 1.400530 2.403228 2.775180 9 H 3.660695 2.711184 2.149336 3.385480 3.858878 10 H 5.609120 4.661635 3.407880 3.857956 3.379005 11 C 6.650437 5.801942 4.313883 3.811157 2.541140 12 O 7.367399 6.481850 5.023146 4.783012 3.632060 13 C 7.457061 6.700113 5.244752 4.380185 2.991002 14 H 7.498241 6.660950 5.268291 4.280663 2.958751 15 H 8.483326 7.712805 6.240308 5.445909 4.057763 16 H 7.238217 6.668377 5.266768 4.281421 2.959041 17 H 5.283731 4.643659 3.394062 2.134639 1.082511 18 H 3.175068 2.712587 2.147461 1.083619 2.145178 19 C 1.390240 2.423051 3.790152 4.545073 5.885285 20 C 2.427195 2.828625 4.316796 5.189471 6.545201 21 C 2.767479 2.422773 3.788344 4.744358 6.028523 22 C 2.396420 1.396943 2.509326 3.522205 4.730710 23 H 3.381624 2.148771 2.713836 3.662067 4.673425 24 H 3.852278 3.398655 4.649063 5.593349 6.822215 25 C 3.812183 4.336337 5.824286 6.672460 8.038455 26 H 4.060745 4.847752 6.314170 7.024279 8.405000 27 H 4.310813 4.827776 6.282283 7.276617 8.604147 28 H 4.551868 4.847490 6.313606 7.110809 8.471322 29 H 2.141297 3.398886 4.651457 5.290458 6.595758 30 H 1.084048 2.148429 2.717175 3.177495 4.334006 6 7 8 9 10 6 C 0.000000 7 C 1.398930 0.000000 8 C 2.419563 1.385120 0.000000 9 H 3.399561 2.142325 1.083700 0.000000 10 H 2.137252 1.082489 2.152109 2.481738 0.000000 11 C 1.497247 2.491832 3.775136 4.633775 2.656499 12 O 2.361983 2.794987 4.179702 4.828549 2.455336 13 C 2.596111 3.866447 5.015438 5.971643 4.164416 14 H 2.887006 4.199779 5.212679 6.208492 4.627546 15 H 3.490771 4.621263 5.874143 6.761993 4.704908 16 H 2.887320 4.201663 5.215006 6.210564 4.629297 17 H 2.157957 3.392934 3.857525 4.941216 4.281022 18 H 3.400459 3.859135 3.386653 4.282237 4.941506 19 C 6.536248 6.028085 4.732979 4.670117 6.838836 20 C 7.133481 6.517142 5.158557 4.946281 7.271958 21 C 6.509746 5.837556 4.503546 4.266767 6.551491 22 C 5.147226 4.499192 3.208813 3.125815 5.252703 23 H 4.941365 4.267279 3.130691 3.048732 4.935950 24 H 7.246312 6.532608 5.240239 4.920159 7.174453 25 C 8.640729 7.996556 6.626397 6.325971 8.712765 26 H 9.114440 8.573254 7.229089 7.019576 9.344218 27 H 9.066942 8.283224 6.898902 6.439319 8.896045 28 H 9.100921 8.484517 7.130734 6.846888 9.205695 29 H 7.288590 6.833594 5.588453 5.533772 7.636790 30 H 5.002538 4.715933 3.685140 3.965894 5.588230 11 12 13 14 15 11 C 0.000000 12 O 1.216236 0.000000 13 C 1.516235 2.375322 0.000000 14 H 2.163114 3.096132 1.093098 0.000000 15 H 2.130618 2.479632 1.087782 1.779953 0.000000 16 H 2.163088 3.095803 1.093089 1.762036 1.779972 17 H 2.774319 3.980579 2.627768 2.411377 3.708439 18 H 4.683954 5.738193 5.000079 4.767724 6.087309 19 C 8.016959 8.710440 8.826508 8.823268 9.859248 20 C 8.629375 9.271599 9.502444 9.403347 10.529440 21 C 7.979788 8.571019 8.908514 8.738608 9.907654 22 C 6.605994 7.201424 7.555504 7.400074 8.540764 23 H 6.313856 6.839395 7.297018 7.072201 8.232792 24 H 8.677804 9.218411 9.625394 9.392544 10.600976 25 C 10.136242 10.763935 11.004087 10.887631 12.034766 26 H 10.608317 11.301656 11.386803 11.279185 12.436710 27 H 10.547394 11.075713 11.520224 11.477366 12.520288 28 H 10.588498 11.229441 11.427752 11.219005 12.460723 29 H 8.738549 9.448141 9.489963 9.534922 10.520351 30 H 6.396560 7.146325 7.115919 7.258244 8.127503 16 17 18 19 20 16 H 0.000000 17 H 2.416610 0.000000 18 H 4.772423 2.451792 0.000000 19 C 8.608460 6.589235 4.332008 0.000000 20 C 9.416545 7.289851 5.007036 1.395481 0.000000 21 C 8.973679 6.825981 4.708648 2.390223 1.395999 22 C 7.671499 5.579258 3.676800 2.767877 2.427426 23 H 7.562945 5.530131 3.960672 3.851839 3.403971 24 H 9.774838 7.612099 5.567738 3.377529 2.148692 25 C 10.901427 8.752908 6.415100 2.529243 1.507858 26 H 11.185701 9.039731 6.643741 2.687760 2.160242 27 H 11.442637 9.395505 7.145688 3.067795 2.157772 28 H 11.388103 9.154506 6.811173 3.382912 2.160242 29 H 9.168918 7.231212 4.993779 1.084834 2.148224 30 H 6.759670 4.989929 3.098005 2.145192 3.403642 21 22 23 24 25 21 C 0.000000 22 C 1.389743 0.000000 23 H 2.144884 1.084003 0.000000 24 H 1.084876 2.140729 2.457736 0.000000 25 C 2.528658 3.811512 4.672722 2.730265 0.000000 26 H 3.395589 4.561663 5.499975 3.722016 1.091457 27 H 3.036713 4.287212 5.100631 3.134232 1.094634 28 H 2.703308 4.071266 4.763033 2.508510 1.091657 29 H 3.377599 3.852637 4.936622 4.280377 2.731387 30 H 3.851475 3.381712 4.281641 4.936300 4.673543 26 27 28 29 30 26 H 0.000000 27 H 1.761682 0.000000 28 H 1.767221 1.761214 0.000000 29 H 2.480355 3.185072 3.702804 0.000000 30 H 4.747976 5.133281 5.486638 2.458207 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2329091 0.1987784 0.1921915 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8158010357 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.26D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.95D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000013 0.000243 -0.000024 Rot= 1.000000 -0.000051 0.000001 -0.000027 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) = -655.456550628 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0043 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 0.000889993 0.001875688 -0.001327267 2 6 -0.001043707 -0.003789369 0.001411139 3 6 -0.000431301 0.004004480 0.001073183 4 6 0.000584714 -0.002091629 -0.001155935 5 6 -0.000001161 0.000000256 0.000000226 6 6 -0.000002434 0.000000842 -0.000003667 7 6 -0.000000788 -0.000001472 0.000000574 8 6 0.000000770 0.000001104 -0.000001645 9 1 0.000000438 -0.000000699 0.000000062 10 1 0.000001072 -0.000000106 -0.000000475 11 6 0.000003903 -0.000002837 0.000006174 12 8 -0.000000733 0.000001279 -0.000003897 13 6 -0.000000490 0.000000343 -0.000000921 14 1 -0.000000210 0.000000179 0.000000173 15 1 0.000000106 0.000000194 -0.000000256 16 1 -0.000000231 0.000000246 -0.000000310 17 1 0.000000144 0.000000757 0.000000183 18 1 -0.000000731 0.000000621 0.000000339 19 6 0.000003614 0.000000482 0.000000697 20 6 -0.000001015 -0.000000989 0.000000381 21 6 -0.000000474 0.000000569 0.000001096 22 6 -0.000000284 -0.000001641 -0.000001016 23 1 -0.000000427 -0.000000002 0.000000201 24 1 -0.000000065 -0.000000620 0.000000344 25 6 -0.000001155 0.000001334 0.000001216 26 1 -0.000000302 0.000000039 -0.000000275 27 1 0.000000638 -0.000000427 -0.000000079 28 1 0.000000203 -0.000000224 0.000000121 29 1 -0.000000416 0.000000873 -0.000000386 30 1 0.000000330 0.000000729 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.004004480 RMS 0.000722177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002276090 RMS 0.000290874 Search for a local minimum. Step number 6 out of a maximum of 160 on scan point 7 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.97D-09 DEPred=-7.45D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.05D-02 DXMaxT set to 8.32D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00002 0.00144 0.00430 0.01243 0.01602 Eigenvalues --- 0.01747 0.01822 0.01931 0.02037 0.02098 Eigenvalues --- 0.02149 0.02160 0.02186 0.02209 0.02211 Eigenvalues --- 0.02257 0.02303 0.02392 0.02428 0.02592 Eigenvalues --- 0.02635 0.03557 0.06781 0.06919 0.07126 Eigenvalues --- 0.07160 0.12731 0.13521 0.14717 0.14936 Eigenvalues --- 0.15570 0.15844 0.15995 0.16001 0.16003 Eigenvalues --- 0.16005 0.16025 0.16045 0.16068 0.16220 Eigenvalues --- 0.19289 0.20430 0.21769 0.21987 0.22296 Eigenvalues --- 0.22987 0.23093 0.23439 0.24093 0.25067 Eigenvalues --- 0.25742 0.26965 0.30905 0.31243 0.31800 Eigenvalues --- 0.32973 0.33746 0.34218 0.34417 0.34489 Eigenvalues --- 0.34521 0.34852 0.35078 0.35374 0.35408 Eigenvalues --- 0.35587 0.35595 0.35694 0.35815 0.35923 Eigenvalues --- 0.36261 0.42001 0.42310 0.42855 0.44951 Eigenvalues --- 0.45249 0.45577 0.45821 0.46861 0.47919 Eigenvalues --- 0.48062 0.50396 0.901971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.41D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41310 0.41178 0.40703 0.40640 0.40570 D62 A39 A38 A49 A51 1 0.40507 -0.00707 0.00704 0.00516 -0.00498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.29076402D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.44089 -0.44089 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049533 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63899 -0.00000 -0.00001 0.00000 -0.00001 2.63898 R2 2.62717 -0.00000 0.00001 -0.00000 0.00001 2.62718 R3 2.04855 -0.00000 0.00000 -0.00000 0.00000 2.04856 R4 2.81278 -0.00000 -0.00001 0.00000 -0.00001 2.81278 R5 2.63984 -0.00001 0.00002 -0.00000 0.00002 2.63986 R6 2.64023 -0.00000 0.00000 0.00001 0.00001 2.64024 R7 2.64662 -0.00001 0.00000 -0.00001 -0.00000 2.64662 R8 2.62536 -0.00000 0.00000 -0.00000 -0.00000 2.62536 R9 2.04774 -0.00000 0.00000 -0.00000 0.00000 2.04774 R10 2.64094 0.00001 -0.00000 0.00000 -0.00000 2.64093 R11 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 R12 2.64359 0.00001 0.00001 -0.00001 0.00000 2.64359 R13 2.82939 0.00000 0.00001 0.00000 0.00001 2.82940 R14 2.61750 -0.00000 -0.00001 0.00000 -0.00000 2.61750 R15 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R16 2.04790 0.00000 0.00000 -0.00000 0.00000 2.04790 R17 2.29835 -0.00000 -0.00000 -0.00000 -0.00001 2.29835 R18 2.86527 -0.00000 -0.00000 -0.00000 -0.00000 2.86527 R19 2.06566 0.00000 -0.00000 0.00000 -0.00000 2.06566 R20 2.05561 -0.00000 0.00000 -0.00000 0.00000 2.05561 R21 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R22 2.63708 0.00001 -0.00002 0.00000 -0.00001 2.63706 R23 2.05004 -0.00000 -0.00000 -0.00000 -0.00000 2.05004 R24 2.63805 0.00001 0.00002 -0.00000 0.00002 2.63807 R25 2.84944 0.00000 -0.00000 0.00000 -0.00000 2.84944 R26 2.62623 -0.00000 -0.00002 0.00000 -0.00002 2.62622 R27 2.05012 -0.00000 0.00000 -0.00000 0.00000 2.05012 R28 2.04847 0.00000 0.00000 -0.00000 0.00000 2.04847 R29 2.06255 0.00000 -0.00001 0.00000 -0.00001 2.06255 R30 2.06856 -0.00000 -0.00000 0.00000 -0.00000 2.06856 R31 2.06293 -0.00000 0.00001 -0.00000 0.00001 2.06294 A1 2.10836 -0.00001 0.00000 0.00000 0.00000 2.10836 A2 2.08547 0.00001 -0.00000 -0.00000 -0.00000 2.08546 A3 2.08936 0.00001 0.00000 0.00000 0.00000 2.08936 A4 2.11180 0.00000 -0.00000 0.00001 0.00000 2.11180 A5 2.06224 0.00003 -0.00000 -0.00000 -0.00000 2.06224 A6 2.10846 0.00000 0.00000 -0.00000 0.00000 2.10846 A7 2.10918 0.00000 -0.00001 0.00001 0.00000 2.10918 A8 2.10665 -0.00000 0.00001 -0.00001 0.00000 2.10665 A9 2.06665 0.00003 -0.00000 -0.00000 -0.00000 2.06665 A10 2.10834 -0.00001 0.00000 0.00000 0.00000 2.10834 A11 2.08350 0.00001 -0.00001 -0.00000 -0.00001 2.08350 A12 2.09133 0.00001 0.00000 -0.00000 0.00000 2.09134 A13 2.10585 -0.00000 -0.00000 -0.00000 -0.00000 2.10585 A14 2.07563 0.00000 -0.00000 0.00000 0.00000 2.07563 A15 2.10168 0.00000 0.00000 -0.00000 0.00000 2.10168 A16 2.06980 0.00001 0.00000 0.00000 0.00000 2.06980 A17 2.14201 -0.00000 0.00001 -0.00000 0.00000 2.14201 A18 2.07137 -0.00000 -0.00001 0.00000 -0.00001 2.07137 A19 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A20 2.06593 -0.00000 -0.00001 0.00000 -0.00001 2.06592 A21 2.11059 0.00000 0.00001 0.00000 0.00001 2.11060 A22 2.10894 -0.00001 0.00000 0.00000 0.00000 2.10894 A23 2.08151 0.00001 -0.00000 0.00000 0.00000 2.08151 A24 2.09268 0.00001 -0.00000 -0.00000 -0.00000 2.09268 A25 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A26 2.07640 -0.00000 -0.00000 -0.00001 -0.00001 2.07639 A27 2.10062 0.00000 0.00000 0.00001 0.00001 2.10063 A28 1.93645 -0.00000 -0.00000 -0.00000 -0.00000 1.93645 A29 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A30 1.93642 -0.00000 -0.00000 -0.00000 -0.00000 1.93642 A31 1.90947 -0.00000 -0.00000 0.00000 -0.00000 1.90947 A32 1.87468 0.00000 0.00000 -0.00000 0.00000 1.87468 A33 1.90952 0.00000 -0.00000 0.00000 0.00000 1.90952 A34 2.11568 -0.00000 -0.00000 0.00000 0.00000 2.11569 A35 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A36 2.08556 0.00000 -0.00000 -0.00000 -0.00001 2.08555 A37 2.05596 0.00000 0.00000 -0.00000 -0.00000 2.05596 A38 2.11423 -0.00000 0.00003 0.00000 0.00003 2.11427 A39 2.11279 -0.00000 -0.00004 0.00000 -0.00003 2.11275 A40 2.11599 -0.00000 -0.00000 -0.00000 -0.00000 2.11599 A41 2.08551 -0.00000 -0.00000 0.00000 0.00000 2.08551 A42 2.08168 0.00000 0.00000 -0.00000 0.00000 2.08168 A43 2.10801 -0.00001 0.00000 0.00000 0.00000 2.10802 A44 2.08542 0.00001 -0.00001 0.00000 -0.00000 2.08542 A45 2.08965 0.00000 0.00000 -0.00001 -0.00000 2.08964 A46 1.94454 0.00000 -0.00000 0.00000 -0.00000 1.94453 A47 1.93767 -0.00000 -0.00000 -0.00000 -0.00000 1.93767 A48 1.94432 0.00000 0.00000 -0.00000 0.00000 1.94432 A49 1.87425 -0.00000 0.00002 -0.00000 0.00002 1.87427 A50 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88658 A51 1.87328 0.00000 -0.00002 0.00000 -0.00002 1.87326 D1 3.11589 0.00046 -0.00003 0.00003 -0.00000 3.11589 D2 0.01373 -0.00040 -0.00001 0.00002 0.00001 0.01374 D3 -0.02326 0.00052 -0.00002 0.00001 -0.00002 -0.02328 D4 -3.12542 -0.00034 0.00001 -0.00001 -0.00000 -3.12542 D5 -0.00556 0.00017 0.00001 -0.00003 -0.00002 -0.00558 D6 3.14028 0.00012 -0.00000 -0.00001 -0.00001 3.14027 D7 3.13358 0.00012 -0.00001 -0.00000 -0.00001 3.13358 D8 -0.00376 0.00006 -0.00001 0.00001 -0.00000 -0.00376 D9 1.25663 -0.00228 -0.00000 0.00000 -0.00000 1.25663 D10 -1.92592 -0.00140 -0.00001 0.00000 -0.00000 -1.92593 D11 -1.92543 -0.00139 -0.00003 0.00001 -0.00001 -1.92545 D12 1.17519 -0.00051 -0.00004 0.00002 -0.00002 1.17518 D13 -0.01785 0.00040 0.00000 -0.00000 -0.00000 -0.01785 D14 3.13925 0.00034 -0.00000 0.00001 0.00000 3.13926 D15 -3.12009 -0.00046 0.00003 -0.00002 0.00001 -3.12008 D16 0.03701 -0.00052 0.00003 -0.00001 0.00002 0.03703 D17 3.11717 0.00046 0.00001 -0.00001 0.00000 3.11718 D18 -0.01934 0.00052 -0.00000 0.00001 0.00001 -0.01933 D19 0.01563 -0.00040 0.00002 -0.00001 0.00001 0.01563 D20 -3.12089 -0.00034 0.00000 0.00001 0.00001 -3.12087 D21 -3.11812 -0.00046 0.00001 -0.00002 -0.00001 -3.11813 D22 0.03450 -0.00052 -0.00000 0.00000 0.00000 0.03450 D23 -0.01651 0.00040 -0.00000 -0.00001 -0.00001 -0.01652 D24 3.13611 0.00034 -0.00001 0.00001 -0.00000 3.13610 D25 -0.00651 0.00017 -0.00002 0.00003 0.00000 -0.00651 D26 -3.13991 0.00011 -0.00001 0.00001 -0.00000 -3.13991 D27 3.12998 0.00011 -0.00001 0.00001 -0.00000 3.12998 D28 -0.00342 0.00006 0.00000 -0.00001 -0.00001 -0.00343 D29 -0.00208 0.00007 0.00001 -0.00002 -0.00001 -0.00209 D30 -3.14089 -0.00001 0.00001 -0.00002 -0.00001 -3.14090 D31 3.13120 0.00012 0.00000 -0.00001 -0.00001 3.13119 D32 -0.00762 0.00005 -0.00000 -0.00000 -0.00001 -0.00762 D33 0.00120 -0.00007 0.00001 0.00000 0.00001 0.00121 D34 -3.14149 -0.00012 0.00000 0.00001 0.00001 -3.14148 D35 3.14013 0.00001 0.00001 -0.00000 0.00001 3.14014 D36 -0.00256 -0.00005 0.00001 0.00000 0.00001 -0.00255 D37 -3.14103 0.00004 -0.00002 -0.00002 -0.00005 -3.14107 D38 0.00048 0.00004 -0.00002 -0.00003 -0.00005 0.00043 D39 0.00335 -0.00004 -0.00003 -0.00002 -0.00004 0.00330 D40 -3.13833 -0.00004 -0.00003 -0.00002 -0.00005 -3.13838 D41 0.00826 -0.00017 -0.00001 0.00002 0.00000 0.00827 D42 3.13876 -0.00011 -0.00000 -0.00000 -0.00000 3.13876 D43 -3.13220 -0.00011 -0.00001 0.00001 0.00000 -3.13220 D44 -0.00170 -0.00006 -0.00000 -0.00001 -0.00001 -0.00171 D45 1.04082 -0.00000 0.00002 -0.00000 0.00001 1.04083 D46 3.14115 0.00000 0.00002 -0.00000 0.00001 3.14116 D47 -1.04168 0.00000 0.00002 -0.00000 0.00002 -1.04166 D48 -2.10085 -0.00000 0.00002 -0.00001 0.00001 -2.10085 D49 -0.00053 -0.00000 0.00002 -0.00001 0.00001 -0.00052 D50 2.09983 0.00000 0.00002 -0.00000 0.00001 2.09984 D51 0.00110 0.00007 -0.00001 0.00002 0.00002 0.00112 D52 -3.11870 -0.00000 -0.00001 0.00001 -0.00000 -3.11871 D53 3.13843 0.00012 0.00000 0.00001 0.00001 3.13844 D54 0.01863 0.00005 -0.00000 -0.00000 -0.00001 0.01862 D55 -0.00526 -0.00007 0.00000 -0.00001 -0.00000 -0.00526 D56 3.13469 -0.00012 0.00002 -0.00002 -0.00000 3.13468 D57 3.11456 0.00000 0.00001 0.00000 0.00001 3.11458 D58 -0.02868 -0.00005 0.00002 -0.00001 0.00002 -0.02866 D59 -0.49057 0.00003 0.00188 0.00001 0.00188 -0.48869 D60 1.59755 0.00003 0.00190 0.00001 0.00191 1.59946 D61 -2.59888 0.00003 0.00188 0.00001 0.00189 -2.59699 D62 2.67352 -0.00003 0.00187 -0.00000 0.00186 2.67539 D63 -1.52154 -0.00003 0.00189 -0.00000 0.00189 -1.51965 D64 0.56521 -0.00003 0.00187 -0.00000 0.00187 0.56708 D65 0.01395 -0.00017 -0.00000 -0.00000 -0.00000 0.01395 D66 3.13999 -0.00011 0.00000 -0.00001 -0.00001 3.13998 D67 -3.12600 -0.00012 -0.00001 0.00001 -0.00000 -3.12600 D68 0.00004 -0.00006 -0.00001 0.00000 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003293 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-6.828357D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3902 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3971 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4005 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3989 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4972 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3851 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2162 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3955 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.396 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5079 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3897 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0849 -DE/DX = 0.0 ! ! R28 R(22,23) 1.084 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0915 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0946 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.8 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.4885 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.7114 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.997 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.1578 -DE/DX = 0.0 ! ! A6 A(3,2,22) 120.806 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8469 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.7022 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.4106 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7987 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.376 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.8246 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6566 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.9246 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4172 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.5908 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7281 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.6809 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7031 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.369 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9279 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8335 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2617 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.9018 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.674 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9692 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3568 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9503 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6945 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9487 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4048 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4112 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.4072 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2197 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2862 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4936 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7977 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1366 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.0538 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2375 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4908 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2716 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.7801 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.486 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.7279 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4137 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0206 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4014 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3865 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.0933 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3309 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 178.5273 -DE/DX = 0.0005 ! ! D2 D(19,1,2,22) 0.7866 -DE/DX = -0.0004 ! ! D3 D(30,1,2,3) -1.3327 -DE/DX = 0.0005 ! ! D4 D(30,1,2,22) -179.0735 -DE/DX = -0.0003 ! ! D5 D(2,1,19,20) -0.3187 -DE/DX = 0.0002 ! ! D6 D(2,1,19,29) 179.9249 -DE/DX = 0.0001 ! ! D7 D(30,1,19,20) 179.5411 -DE/DX = 0.0001 ! ! D8 D(30,1,19,29) -0.2154 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 71.9999 -DE/DX = -0.0023 ! ! D10 D(1,2,3,8) -110.3472 -DE/DX = -0.0014 ! ! D11 D(22,2,3,4) -110.3192 -DE/DX = -0.0014 ! ! D12 D(22,2,3,8) 67.3337 -DE/DX = -0.0005 ! ! D13 D(1,2,22,21) -1.0229 -DE/DX = 0.0004 ! ! D14 D(1,2,22,23) 179.866 -DE/DX = 0.0003 ! ! D15 D(3,2,22,21) -178.7682 -DE/DX = -0.0005 ! ! D16 D(3,2,22,23) 2.1207 -DE/DX = -0.0005 ! ! D17 D(2,3,4,5) 178.6009 -DE/DX = 0.0005 ! ! D18 D(2,3,4,18) -1.1079 -DE/DX = 0.0005 ! ! D19 D(8,3,4,5) 0.8953 -DE/DX = -0.0004 ! ! D20 D(8,3,4,18) -178.8135 -DE/DX = -0.0003 ! ! D21 D(2,3,8,7) -178.6551 -DE/DX = -0.0005 ! ! D22 D(2,3,8,9) 1.9766 -DE/DX = -0.0005 ! ! D23 D(4,3,8,7) -0.946 -DE/DX = 0.0004 ! ! D24 D(4,3,8,9) 179.6857 -DE/DX = 0.0003 ! ! D25 D(3,4,5,6) -0.3731 -DE/DX = 0.0002 ! ! D26 D(3,4,5,17) -179.9036 -DE/DX = 0.0001 ! ! D27 D(18,4,5,6) 179.3345 -DE/DX = 0.0001 ! ! D28 D(18,4,5,17) -0.196 -DE/DX = 0.0001 ! ! D29 D(4,5,6,7) -0.1193 -DE/DX = 0.0001 ! ! D30 D(4,5,6,11) -179.96 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.4043 -DE/DX = 0.0001 ! ! D32 D(17,5,6,11) -0.4365 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.069 -DE/DX = -0.0001 ! ! D34 D(5,6,7,10) -179.994 -DE/DX = -0.0001 ! ! D35 D(11,6,7,8) 179.9163 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.1467 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.9676 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0276 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.1918 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.813 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.4735 -DE/DX = -0.0002 ! ! D42 D(6,7,8,9) 179.8378 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) -179.4619 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) -0.0976 -DE/DX = -0.0001 ! ! D45 D(6,11,13,14) 59.6347 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9745 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6838 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3701 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0303 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3114 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.0631 -DE/DX = 0.0001 ! ! D52 D(1,19,20,25) -178.6885 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) 179.819 -DE/DX = 0.0001 ! ! D54 D(29,19,20,25) 1.0674 -DE/DX = 0.0001 ! ! D55 D(19,20,21,22) -0.3014 -DE/DX = -0.0001 ! ! D56 D(19,20,21,24) 179.6043 -DE/DX = -0.0001 ! ! D57 D(25,20,21,22) 178.4513 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.643 -DE/DX = -0.0001 ! ! D59 D(19,20,25,26) -28.1075 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 91.5331 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -148.9048 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 153.1815 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -87.1778 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 32.3843 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.7994 -DE/DX = -0.0002 ! ! D66 D(20,21,22,23) 179.9083 -DE/DX = -0.0001 ! ! D67 D(24,21,22,2) -179.1065 -DE/DX = -0.0001 ! ! D68 D(24,21,22,23) 0.0025 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03446846 RMS(Int)= 0.01316827 Iteration 2 RMS(Cart)= 0.00200844 RMS(Int)= 0.01315402 Iteration 3 RMS(Cart)= 0.00001851 RMS(Int)= 0.01315402 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.01315402 Iteration 1 RMS(Cart)= 0.02162294 RMS(Int)= 0.00778126 Iteration 2 RMS(Cart)= 0.01288788 RMS(Int)= 0.00866970 Iteration 3 RMS(Cart)= 0.00765374 RMS(Int)= 0.00987823 Iteration 4 RMS(Cart)= 0.00453611 RMS(Int)= 0.01075401 Iteration 5 RMS(Cart)= 0.00268526 RMS(Int)= 0.01131433 Iteration 6 RMS(Cart)= 0.00158855 RMS(Int)= 0.01165810 Iteration 7 RMS(Cart)= 0.00093938 RMS(Int)= 0.01186527 Iteration 8 RMS(Cart)= 0.00055537 RMS(Int)= 0.01198903 Iteration 9 RMS(Cart)= 0.00032830 RMS(Int)= 0.01206262 Iteration 10 RMS(Cart)= 0.00019405 RMS(Int)= 0.01210626 Iteration 11 RMS(Cart)= 0.00011470 RMS(Int)= 0.01213211 Iteration 12 RMS(Cart)= 0.00006779 RMS(Int)= 0.01214740 Iteration 13 RMS(Cart)= 0.00004007 RMS(Int)= 0.01215645 Iteration 14 RMS(Cart)= 0.00002368 RMS(Int)= 0.01216180 Iteration 15 RMS(Cart)= 0.00001400 RMS(Int)= 0.01216496 Iteration 16 RMS(Cart)= 0.00000827 RMS(Int)= 0.01216683 Iteration 17 RMS(Cart)= 0.00000489 RMS(Int)= 0.01216793 Iteration 18 RMS(Cart)= 0.00000289 RMS(Int)= 0.01216859 Iteration 19 RMS(Cart)= 0.00000171 RMS(Int)= 0.01216897 Iteration 20 RMS(Cart)= 0.00000101 RMS(Int)= 0.01216920 Iteration 21 RMS(Cart)= 0.00000060 RMS(Int)= 0.01216933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191907 -0.845905 0.180516 2 6 0 0.060405 -0.027094 1.284687 3 6 0 1.335189 -0.137761 2.045176 4 6 0 2.485551 0.531363 1.616742 5 6 0 3.654689 0.493887 2.366317 6 6 0 3.700008 -0.193478 3.581717 7 6 0 2.540469 -0.833372 4.030918 8 6 0 1.375508 -0.793822 3.282630 9 1 0 0.483087 -1.288678 3.647737 10 1 0 2.575574 -1.356007 4.978307 11 6 0 4.933424 -0.262637 4.427733 12 8 0 4.929534 -0.869593 5.481809 13 6 0 6.191516 0.436692 3.950521 14 1 0 6.019275 1.508982 3.825463 15 1 0 6.977598 0.280382 4.686006 16 1 0 6.515090 0.042349 2.983572 17 1 0 4.528810 1.017007 1.999581 18 1 0 2.461109 1.086161 0.686068 19 6 0 -1.414240 -0.798419 -0.480185 20 6 0 -2.436651 0.047357 -0.049371 21 6 0 -2.193829 0.841504 1.072417 22 6 0 -0.975333 0.794029 1.739155 23 1 0 -0.817226 1.416024 2.613003 24 1 0 -2.970804 1.506799 1.434292 25 6 0 -3.772027 0.076267 -0.749189 26 1 0 -3.676203 -0.196235 -1.802005 27 1 0 -4.471250 -0.630573 -0.290562 28 1 0 -4.228469 1.066647 -0.695290 29 1 0 -1.577245 -1.438073 -1.341485 30 1 0 0.578656 -1.525488 -0.166031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397607 0.000000 3 C 2.512060 1.488511 0.000000 4 C 3.335925 2.510671 1.398075 0.000000 5 C 4.622669 3.789488 2.425323 1.389298 0.000000 6 C 5.209687 4.307057 2.820715 2.421038 1.397041 7 C 4.721402 3.787161 2.424819 2.773763 2.402916 8 C 3.476006 2.511801 1.401190 2.400727 2.773534 9 H 3.559957 2.711874 2.149161 3.383394 3.857284 10 H 5.562190 4.662071 3.409683 3.856213 3.377734 11 C 6.681922 5.803493 4.317345 3.811061 2.541049 12 O 7.371121 6.483367 5.026464 4.782726 3.631887 13 C 7.523701 6.701662 5.248261 4.380600 2.991398 14 H 7.576933 6.657567 5.274642 4.280350 2.958174 15 H 8.542234 7.714341 6.243845 5.446270 4.058111 16 H 7.323246 6.674878 5.267296 4.283054 2.960876 17 H 5.391160 4.644121 3.396289 2.134789 1.082698 18 H 3.320686 2.713127 2.147756 1.083768 2.144448 19 C 1.390280 2.425756 3.791210 4.623180 5.955390 20 C 2.426858 2.832057 4.318353 5.219030 6.568056 21 C 2.765959 2.425097 3.789352 4.721131 6.000015 22 C 2.394263 1.397691 2.510059 3.472995 4.681936 23 H 3.379991 2.148779 2.714695 3.561390 4.572660 24 H 3.850901 3.400506 4.649660 5.545861 6.766965 25 C 3.812087 4.339916 5.825628 6.705373 8.064545 26 H 4.061130 4.849589 6.318090 7.084098 8.461273 27 H 4.310575 4.835441 6.277999 7.306503 8.622894 28 H 4.551782 4.848817 6.317836 7.121102 8.476183 29 H 2.141567 3.401402 4.652156 5.397786 6.697268 30 H 1.084294 2.149034 2.718007 3.323427 4.466838 6 7 8 9 10 6 C 0.000000 7 C 1.398491 0.000000 8 C 2.419331 1.385147 0.000000 9 H 3.398883 2.141717 1.083791 0.000000 10 H 2.136887 1.082554 2.152099 2.480615 0.000000 11 C 1.497278 2.491874 3.775206 4.633212 2.656698 12 O 2.362036 2.795358 4.180099 4.828079 2.455858 13 C 2.596294 3.866480 5.015393 5.971159 4.164750 14 H 2.887349 4.198920 5.211731 6.205471 4.625612 15 H 3.490930 4.621439 5.874247 6.761555 4.705424 16 H 2.887574 4.202551 5.215738 6.212714 4.631862 17 H 2.157624 3.391715 3.855985 4.939684 4.280085 18 H 3.399578 3.857322 3.384523 4.280645 4.939697 19 C 6.559004 5.999250 4.684174 4.569458 6.784147 20 C 7.134521 6.495858 5.132482 4.896782 7.236669 21 C 6.488843 5.828509 4.505497 4.282036 6.544634 22 C 5.121427 4.501275 3.229557 3.179205 5.265330 23 H 4.892270 4.283034 3.184322 3.174414 4.978947 24 H 7.211249 6.526331 5.253536 4.964212 7.177605 25 C 8.640649 7.970224 6.596191 6.269133 8.668775 26 H 9.131974 8.548447 7.192385 6.942104 9.295290 27 H 9.052903 8.238963 6.854118 6.363078 8.828644 28 H 9.096233 8.471460 7.119674 6.827020 9.184441 29 H 7.323683 6.795877 5.524151 5.399965 7.562566 30 H 5.055957 4.684242 3.614356 3.822308 5.520925 11 12 13 14 15 11 C 0.000000 12 O 1.216341 0.000000 13 C 1.516439 2.375673 0.000000 14 H 2.163432 3.096552 1.093212 0.000000 15 H 2.130779 2.479982 1.087794 1.779993 0.000000 16 H 2.163397 3.096258 1.093250 1.762279 1.780127 17 H 2.774370 3.980672 2.628216 2.407773 3.708916 18 H 4.683125 5.737354 4.999440 4.763941 6.086662 19 C 8.041614 8.705970 8.888429 8.894934 9.913439 20 C 8.628938 9.257183 9.518192 9.415592 10.540692 21 C 7.954559 8.550607 8.874759 8.687915 9.873598 22 C 6.577112 7.186275 7.508765 7.334056 8.496874 23 H 6.259483 6.817576 7.202118 6.943807 8.145324 24 H 8.635301 9.189395 9.561623 9.302646 10.537953 25 C 10.134114 10.744168 11.022221 10.901821 12.047300 26 H 10.627310 11.294515 11.439581 11.339244 12.482985 27 H 10.528323 11.034135 11.524773 11.470417 12.516876 28 H 10.580768 11.214928 11.426132 11.209333 12.456023 29 H 8.778060 9.445564 9.585077 9.648295 10.605143 30 H 6.454570 7.159500 7.231897 7.398674 8.231032 16 17 18 19 20 16 H 0.000000 17 H 2.421468 0.000000 18 H 4.775232 2.450610 0.000000 19 C 8.693606 6.690654 4.464316 0.000000 20 C 9.451585 7.325031 5.060438 1.395085 0.000000 21 C 8.951896 6.788542 4.677346 2.389075 1.395723 22 C 7.630206 5.514810 3.606032 2.766586 2.427302 23 H 7.469081 5.395887 3.816984 3.850713 3.403531 24 H 9.722504 7.536820 5.499314 3.376705 2.148614 25 C 10.943466 8.794579 6.475479 2.529149 1.507916 26 H 11.261489 9.123938 6.745490 2.688179 2.160451 27 H 11.483573 9.431879 7.208230 3.067480 2.158090 28 H 11.402074 9.162681 6.830738 3.382990 2.160272 29 H 9.294281 7.380653 5.176005 1.085157 2.148172 30 H 6.900679 5.172801 3.330227 2.144518 3.402870 21 22 23 24 25 21 C 0.000000 22 C 1.389793 0.000000 23 H 2.144414 1.084198 0.000000 24 H 1.085016 2.140768 2.456725 0.000000 25 C 2.528744 3.811632 4.672273 2.730562 0.000000 26 H 3.396563 4.562361 5.501402 3.724450 1.091723 27 H 3.035024 4.286103 5.096189 3.129667 1.094931 28 H 2.704670 4.072314 4.764814 2.512086 1.091832 29 H 3.376918 3.851613 4.935735 4.280095 2.731503 30 H 3.850075 3.380055 4.280655 4.935023 4.672700 26 27 28 29 30 26 H 0.000000 27 H 1.762160 0.000000 28 H 1.767678 1.761619 0.000000 29 H 2.481908 3.183043 3.704076 0.000000 30 H 4.748383 5.130100 5.487051 2.457079 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2309330 0.1979282 0.1929089 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5890258058 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.27D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.51D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.009005 0.001334 -0.021580 Rot= 0.999998 -0.001888 0.000173 0.000034 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) = -655.455023386 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0043 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 0.002334207 0.003022297 -0.002015715 2 6 -0.005585760 -0.010795604 0.002817490 3 6 0.000915111 0.011766107 0.004976723 4 6 0.000459482 -0.003569825 -0.002648633 5 6 0.000256076 0.000221637 -0.000111116 6 6 -0.000013154 0.000026771 0.000014662 7 6 -0.000000547 -0.000170192 0.000025656 8 6 -0.000245811 -0.002664545 -0.001817769 9 1 0.000021630 -0.000042601 -0.000014996 10 1 -0.000106304 0.000121697 0.000022026 11 6 0.000159021 -0.000054599 0.000216996 12 8 -0.000003224 0.000123273 -0.000250346 13 6 -0.000056694 -0.000033192 -0.000034071 14 1 0.000000943 -0.000077046 0.000002756 15 1 -0.000007636 -0.000002586 -0.000004557 16 1 -0.000051096 0.000038620 0.000086266 17 1 -0.000125376 -0.000023873 0.000014958 18 1 0.000079938 -0.000277149 -0.000112247 19 6 -0.000035035 -0.000194316 -0.000176529 20 6 -0.000095645 -0.000069228 -0.000001253 21 6 0.000026887 0.000036040 -0.000032873 22 6 0.001937958 0.002295084 -0.000997622 23 1 -0.000010770 0.000010103 -0.000084747 24 1 0.000057916 -0.000133400 0.000084762 25 6 -0.000137178 -0.000030414 -0.000068061 26 1 -0.000024667 0.000070641 0.000182448 27 1 0.000120395 0.000125049 -0.000075221 28 1 0.000031820 -0.000114293 -0.000038466 29 1 0.000064813 0.000113132 0.000171046 30 1 0.000032702 0.000282413 -0.000131566 ------------------------------------------------------------------- Cartesian Forces: Max 0.011766107 RMS 0.002053957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003655912 RMS 0.000602399 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 8 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00002 0.00144 0.00430 0.01248 0.01602 Eigenvalues --- 0.01747 0.01829 0.01934 0.02038 0.02102 Eigenvalues --- 0.02149 0.02161 0.02186 0.02210 0.02212 Eigenvalues --- 0.02259 0.02304 0.02394 0.02430 0.02602 Eigenvalues --- 0.02636 0.03557 0.06781 0.06921 0.07126 Eigenvalues --- 0.07159 0.12730 0.13518 0.14716 0.14935 Eigenvalues --- 0.15565 0.15842 0.15994 0.16000 0.16003 Eigenvalues --- 0.16004 0.16024 0.16045 0.16068 0.16215 Eigenvalues --- 0.19222 0.20422 0.21698 0.21966 0.22282 Eigenvalues --- 0.22967 0.23071 0.23413 0.24063 0.24953 Eigenvalues --- 0.25723 0.26965 0.30904 0.31242 0.31801 Eigenvalues --- 0.32969 0.33741 0.34217 0.34416 0.34488 Eigenvalues --- 0.34521 0.34851 0.35078 0.35374 0.35408 Eigenvalues --- 0.35587 0.35595 0.35694 0.35815 0.35923 Eigenvalues --- 0.36260 0.42000 0.42294 0.42842 0.44941 Eigenvalues --- 0.45238 0.45573 0.45818 0.46853 0.47887 Eigenvalues --- 0.48058 0.50376 0.901971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09205996D-03 EMin= 2.40660939D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06088329 RMS(Int)= 0.00108773 Iteration 2 RMS(Cart)= 0.00264773 RMS(Int)= 0.00021467 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00021467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021467 Iteration 1 RMS(Cart)= 0.00003164 RMS(Int)= 0.00001121 Iteration 2 RMS(Cart)= 0.00001873 RMS(Int)= 0.00001249 Iteration 3 RMS(Cart)= 0.00001109 RMS(Int)= 0.00001424 Iteration 4 RMS(Cart)= 0.00000657 RMS(Int)= 0.00001550 Iteration 5 RMS(Cart)= 0.00000389 RMS(Int)= 0.00001631 Iteration 6 RMS(Cart)= 0.00000230 RMS(Int)= 0.00001681 Iteration 7 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001711 Iteration 8 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64109 -0.00079 0.00000 -0.00411 -0.00402 2.63707 R2 2.62725 0.00001 0.00000 0.00172 0.00171 2.62896 R3 2.04902 -0.00011 0.00000 -0.00053 -0.00053 2.04849 R4 2.81288 0.00089 0.00000 0.00699 0.00699 2.81987 R5 2.64125 -0.00067 0.00000 -0.00259 -0.00250 2.63876 R6 2.64198 -0.00063 0.00000 -0.00416 -0.00407 2.63791 R7 2.64787 -0.00058 0.00000 -0.00189 -0.00180 2.64606 R8 2.62539 0.00004 0.00000 0.00146 0.00146 2.62685 R9 2.04803 -0.00005 0.00000 -0.00034 -0.00034 2.04769 R10 2.64002 0.00030 0.00000 0.00086 0.00077 2.64080 R11 2.04600 -0.00012 0.00000 -0.00043 -0.00043 2.04558 R12 2.64276 0.00034 0.00000 0.00092 0.00083 2.64359 R13 2.82945 0.00004 0.00000 -0.00139 -0.00139 2.82806 R14 2.61755 -0.00001 0.00000 0.00066 0.00066 2.61821 R15 2.04573 -0.00004 0.00000 0.00002 0.00002 2.04575 R16 2.04807 -0.00000 0.00000 -0.00024 -0.00024 2.04783 R17 2.29855 -0.00028 0.00000 0.00040 0.00040 2.29895 R18 2.86565 -0.00015 0.00000 -0.00019 -0.00019 2.86547 R19 2.06587 -0.00008 0.00000 -0.00019 -0.00019 2.06569 R20 2.05563 -0.00001 0.00000 -0.00006 -0.00006 2.05558 R21 2.06594 -0.00011 0.00000 -0.00031 -0.00031 2.06563 R22 2.63633 0.00021 0.00000 0.00004 -0.00005 2.63627 R23 2.05065 -0.00021 0.00000 -0.00054 -0.00054 2.05011 R24 2.63753 0.00020 0.00000 0.00043 0.00034 2.63787 R25 2.84955 0.00001 0.00000 0.00008 0.00008 2.84963 R26 2.62633 -0.00005 0.00000 0.00062 0.00062 2.62695 R27 2.05038 -0.00010 0.00000 -0.00007 -0.00007 2.05031 R28 2.04884 -0.00006 0.00000 -0.00037 -0.00037 2.04847 R29 2.06306 -0.00020 0.00000 -0.00065 -0.00065 2.06241 R30 2.06912 -0.00019 0.00000 -0.00056 -0.00056 2.06856 R31 2.06326 -0.00012 0.00000 -0.00013 -0.00013 2.06313 A1 2.11083 -0.00035 0.00000 -0.00349 -0.00334 2.10749 A2 2.08449 0.00016 0.00000 0.00198 0.00191 2.08640 A3 2.08786 0.00019 0.00000 0.00151 0.00144 2.08930 A4 2.11144 0.00014 0.00000 0.00163 0.00047 2.11192 A5 2.05703 0.00097 0.00000 0.00774 0.00698 2.06401 A6 2.10853 -0.00086 0.00000 -0.00064 -0.00180 2.10672 A7 2.10892 0.00008 0.00000 0.00146 0.00033 2.10925 A8 2.10675 -0.00084 0.00000 -0.00059 -0.00173 2.10502 A9 2.06128 0.00103 0.00000 0.00781 0.00706 2.06834 A10 2.11085 -0.00036 0.00000 -0.00352 -0.00337 2.10748 A11 2.08243 0.00017 0.00000 0.00211 0.00204 2.08447 A12 2.08991 0.00019 0.00000 0.00141 0.00134 2.09124 A13 2.10593 -0.00019 0.00000 0.00006 0.00001 2.10594 A14 2.07559 0.00004 0.00000 -0.00022 -0.00020 2.07539 A15 2.10159 0.00015 0.00000 0.00024 0.00026 2.10185 A16 2.06880 0.00013 0.00000 0.00113 0.00099 2.06979 A17 2.14245 -0.00006 0.00000 -0.00105 -0.00099 2.14146 A18 2.07190 -0.00006 0.00000 -0.00002 0.00004 2.07193 A19 2.10685 -0.00008 0.00000 -0.00024 -0.00028 2.10657 A20 2.06589 0.00011 0.00000 0.00079 0.00081 2.06670 A21 2.11044 -0.00003 0.00000 -0.00054 -0.00052 2.10992 A22 2.11141 -0.00047 0.00000 -0.00336 -0.00323 2.10818 A23 2.08014 0.00025 0.00000 0.00099 0.00089 2.08104 A24 2.09152 0.00022 0.00000 0.00254 0.00244 2.09396 A25 2.10607 -0.00001 0.00000 0.00008 0.00008 2.10615 A26 2.07638 0.00000 0.00000 0.00134 0.00134 2.07772 A27 2.10074 0.00001 0.00000 -0.00142 -0.00142 2.09932 A28 1.93652 -0.00001 0.00000 0.00005 0.00005 1.93657 A29 1.89704 0.00000 0.00000 -0.00038 -0.00038 1.89666 A30 1.93643 -0.00002 0.00000 0.00041 0.00041 1.93684 A31 1.90937 0.00001 0.00000 0.00018 0.00018 1.90956 A32 1.87471 0.00000 0.00000 -0.00016 -0.00016 1.87455 A33 1.90954 0.00001 0.00000 -0.00010 -0.00010 1.90944 A34 2.11564 -0.00012 0.00000 -0.00003 -0.00008 2.11556 A35 2.08188 0.00002 0.00000 -0.00074 -0.00072 2.08116 A36 2.08562 0.00010 0.00000 0.00083 0.00084 2.08646 A37 2.05516 0.00002 0.00000 0.00103 0.00089 2.05605 A38 2.11451 0.00003 0.00000 -0.00027 -0.00021 2.11430 A39 2.11317 -0.00004 0.00000 -0.00062 -0.00056 2.11261 A40 2.11610 -0.00002 0.00000 0.00016 0.00012 2.11622 A41 2.08560 0.00007 0.00000 -0.00007 -0.00006 2.08554 A42 2.08148 -0.00005 0.00000 -0.00007 -0.00006 2.08143 A43 2.11038 -0.00045 0.00000 -0.00356 -0.00343 2.10695 A44 2.08408 0.00025 0.00000 0.00157 0.00147 2.08555 A45 2.08854 0.00020 0.00000 0.00222 0.00212 2.09065 A46 1.94447 0.00000 0.00000 -0.00027 -0.00027 1.94420 A47 1.93774 -0.00001 0.00000 0.00073 0.00073 1.93847 A48 1.94410 0.00004 0.00000 -0.00004 -0.00004 1.94407 A49 1.87429 0.00000 0.00000 0.00044 0.00044 1.87472 A50 1.88674 -0.00004 0.00000 -0.00026 -0.00026 1.88648 A51 1.87332 -0.00001 0.00000 -0.00062 -0.00062 1.87269 D1 3.07351 0.00117 0.00000 0.04395 0.04411 3.11762 D2 0.05032 -0.00122 0.00000 -0.03917 -0.03930 0.01102 D3 -0.07084 0.00126 0.00000 0.04610 0.04623 -0.02461 D4 -3.09404 -0.00112 0.00000 -0.03702 -0.03717 -3.13121 D5 -0.02140 0.00050 0.00000 0.01760 0.01756 -0.00384 D6 3.12958 0.00034 0.00000 0.00996 0.00993 3.13952 D7 3.12296 0.00041 0.00000 0.01544 0.01543 3.13839 D8 -0.00924 0.00025 0.00000 0.00781 0.00780 -0.00144 D9 1.46607 -0.00366 0.00000 0.00000 0.00000 1.46608 D10 -1.79762 -0.00095 0.00000 0.08504 0.08493 -1.71269 D11 -1.79741 -0.00107 0.00000 0.08615 0.08605 -1.71136 D12 1.22208 0.00163 0.00000 0.17119 0.17097 1.39305 D13 -0.05441 0.00126 0.00000 0.03963 0.03974 -0.01467 D14 3.10789 0.00101 0.00000 0.02643 0.02656 3.13445 D15 -3.07781 -0.00120 0.00000 -0.04351 -0.04356 -3.12138 D16 0.08449 -0.00145 0.00000 -0.05671 -0.05675 0.02774 D17 3.07483 0.00124 0.00000 0.04300 0.04315 3.11798 D18 -0.06678 0.00134 0.00000 0.04266 0.04278 -0.02400 D19 0.05223 -0.00127 0.00000 -0.03932 -0.03944 0.01280 D20 -3.08938 -0.00117 0.00000 -0.03966 -0.03980 -3.12918 D21 -3.07599 -0.00128 0.00000 -0.04229 -0.04235 -3.11834 D22 0.08183 -0.00152 0.00000 -0.05446 -0.05450 0.02733 D23 -0.05324 0.00129 0.00000 0.04006 0.04018 -0.01306 D24 3.10458 0.00105 0.00000 0.02789 0.02802 3.13260 D25 -0.02208 0.00054 0.00000 0.01617 0.01613 -0.00595 D26 3.13273 0.00037 0.00000 0.00866 0.00863 3.14137 D27 3.11953 0.00044 0.00000 0.01652 0.01650 3.13604 D28 -0.00884 0.00027 0.00000 0.00901 0.00900 0.00016 D29 -0.00844 0.00025 0.00000 0.00753 0.00751 -0.00093 D30 -3.14007 -0.00002 0.00000 0.00005 0.00006 -3.14001 D31 3.11974 0.00042 0.00000 0.01514 0.01512 3.13485 D32 -0.01189 0.00016 0.00000 0.00767 0.00767 -0.00422 D33 0.00746 -0.00023 0.00000 -0.00680 -0.00678 0.00067 D34 -3.13003 -0.00035 0.00000 -0.01085 -0.01080 -3.14083 D35 3.13950 0.00002 0.00000 0.00035 0.00036 3.13985 D36 0.00202 -0.00009 0.00000 -0.00369 -0.00366 -0.00165 D37 3.13851 0.00014 0.00000 0.00700 0.00699 -3.13769 D38 -0.00317 0.00013 0.00000 0.00743 0.00742 0.00425 D39 0.00690 -0.00012 0.00000 -0.00049 -0.00048 0.00642 D40 -3.13478 -0.00014 0.00000 -0.00006 -0.00005 -3.13483 D41 0.02402 -0.00058 0.00000 -0.01763 -0.01757 0.00646 D42 -3.13390 -0.00034 0.00000 -0.00540 -0.00534 -3.13924 D43 -3.12179 -0.00046 0.00000 -0.01348 -0.01345 -3.13523 D44 0.00347 -0.00022 0.00000 -0.00125 -0.00122 0.00226 D45 1.04094 0.00000 0.00000 -0.00104 -0.00104 1.03989 D46 3.14116 0.00001 0.00000 -0.00103 -0.00103 3.14013 D47 -1.04166 0.00002 0.00000 -0.00115 -0.00115 -1.04280 D48 -2.10074 -0.00001 0.00000 -0.00062 -0.00062 -2.10136 D49 -0.00052 -0.00000 0.00000 -0.00060 -0.00060 -0.00112 D50 2.09985 0.00000 0.00000 -0.00072 -0.00072 2.09913 D51 -0.00486 0.00024 0.00000 0.00490 0.00488 0.00002 D52 -3.11857 0.00002 0.00000 -0.00092 -0.00093 -3.11950 D53 3.12732 0.00041 0.00000 0.01254 0.01252 3.13984 D54 0.01361 0.00018 0.00000 0.00672 0.00671 0.02033 D55 0.00073 -0.00020 0.00000 -0.00445 -0.00443 -0.00370 D56 -3.13738 -0.00033 0.00000 -0.00831 -0.00826 3.13754 D57 3.11447 0.00002 0.00000 0.00137 0.00137 3.11584 D58 -0.02365 -0.00011 0.00000 -0.00249 -0.00246 -0.02611 D59 -0.49184 0.00011 0.00000 0.00175 0.00174 -0.49010 D60 1.59633 0.00011 0.00000 0.00262 0.00260 1.59893 D61 -2.60016 0.00012 0.00000 0.00230 0.00229 -2.59787 D62 2.67856 -0.00012 0.00000 -0.00429 -0.00427 2.67428 D63 -1.51646 -0.00012 0.00000 -0.00342 -0.00341 -1.51987 D64 0.57024 -0.00011 0.00000 -0.00374 -0.00373 0.56651 D65 0.02974 -0.00058 0.00000 -0.01854 -0.01848 0.01126 D66 -3.13261 -0.00033 0.00000 -0.00532 -0.00526 -3.13788 D67 -3.11532 -0.00046 0.00000 -0.01469 -0.01465 -3.12998 D68 0.00551 -0.00021 0.00000 -0.00147 -0.00144 0.00407 Item Value Threshold Converged? Maximum Force 0.002443 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.200847 0.001800 NO RMS Displacement 0.061832 0.001200 NO Predicted change in Energy=-5.897369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211569 -0.885756 0.252835 2 6 0 0.025511 -0.046344 1.342120 3 6 0 1.306963 -0.118235 2.103309 4 6 0 2.440470 0.567334 1.663127 5 6 0 3.625235 0.521505 2.388750 6 6 0 3.704334 -0.206738 3.578821 7 6 0 2.566041 -0.887090 4.024252 8 6 0 1.385624 -0.840442 3.300343 9 1 0 0.510243 -1.370121 3.657388 10 1 0 2.630316 -1.449743 4.946875 11 6 0 4.955120 -0.285592 4.396722 12 8 0 4.984012 -0.934151 5.425576 13 6 0 6.190816 0.456235 3.925521 14 1 0 5.996483 1.529043 3.846683 15 1 0 6.992988 0.285735 4.640140 16 1 0 6.503890 0.107242 2.938086 17 1 0 4.486160 1.064163 2.019864 18 1 0 2.392899 1.140486 0.744759 19 6 0 -1.419420 -0.833890 -0.435502 20 6 0 -2.429259 0.051456 -0.057920 21 6 0 -2.188669 0.885664 1.035126 22 6 0 -0.985494 0.835460 1.729595 23 1 0 -0.825212 1.491859 2.577244 24 1 0 -2.953813 1.587482 1.350059 25 6 0 -3.748505 0.086642 -0.787503 26 1 0 -3.637336 -0.228149 -1.826569 27 1 0 -4.475675 -0.583563 -0.318175 28 1 0 -4.180177 1.089424 -0.781464 29 1 0 -1.576954 -1.496338 -1.280067 30 1 0 0.555286 -1.585262 -0.059747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395479 0.000000 3 C 2.513819 1.492212 0.000000 4 C 3.336721 2.512304 1.395923 0.000000 5 C 4.611245 3.791556 2.421803 1.390070 0.000000 6 C 5.182427 4.308399 2.816444 2.422070 1.397450 7 C 4.683878 3.788796 2.422073 2.775973 2.404350 8 C 3.440986 2.512994 1.400236 2.403124 2.775204 9 H 3.513773 2.710685 2.148753 3.384757 3.858868 10 H 5.516195 4.663561 3.407351 3.858450 3.379302 11 C 6.650314 5.804212 4.312401 3.810969 2.540070 12 O 7.331688 6.484561 5.022336 4.783312 3.631462 13 C 7.502007 6.703546 5.244282 4.381309 2.991343 14 H 7.568812 6.663872 5.267302 4.282293 2.960324 15 H 8.516248 7.715760 6.239357 5.446772 4.057845 16 H 7.300274 6.673836 5.268372 4.283525 2.959736 17 H 5.384537 4.646499 3.392981 2.135169 1.082472 18 H 3.336300 2.714761 2.146926 1.083589 2.145808 19 C 1.391187 2.422394 3.793533 4.611553 5.938184 20 C 2.427567 2.827645 4.319614 5.190606 6.547063 21 C 2.767459 2.421874 3.790549 4.682376 5.980500 22 C 2.396323 1.396369 2.510887 3.437083 4.668176 23 H 3.381196 2.148332 2.713519 3.514973 4.558902 24 H 3.852364 3.397915 4.650921 5.498819 6.745299 25 C 3.812843 4.335456 5.827223 6.673834 8.040505 26 H 4.061065 4.846658 6.316812 7.053403 8.430648 27 H 4.312768 4.827614 6.286415 7.285820 8.612395 28 H 4.552028 4.846379 6.315779 7.076833 8.443769 29 H 2.141699 3.397976 4.654394 5.390810 6.677925 30 H 1.084013 2.148060 2.719559 3.340042 4.456253 6 7 8 9 10 6 C 0.000000 7 C 1.398927 0.000000 8 C 2.419824 1.385498 0.000000 9 H 3.400272 2.143412 1.083667 0.000000 10 H 2.137789 1.082563 2.152109 2.482706 0.000000 11 C 1.496544 2.491632 3.775077 4.634625 2.657560 12 O 2.361610 2.795086 4.180166 4.830234 2.456597 13 C 2.596599 3.866945 5.016183 5.972971 4.165702 14 H 2.887669 4.199662 5.212769 6.208044 4.627598 15 H 3.490583 4.620898 5.874169 6.762666 4.705196 16 H 2.889055 4.204177 5.217852 6.214805 4.632926 17 H 2.157960 3.392907 3.857521 4.941168 4.281503 18 H 3.400997 3.859548 3.386692 4.281465 4.942006 19 C 6.539187 5.981316 4.671708 4.556631 6.763847 20 C 7.135371 6.519051 5.160112 4.946217 7.273299 21 C 6.510853 5.889379 4.570144 4.387362 6.631630 22 C 5.147845 4.565745 3.301227 3.289104 5.352301 23 H 4.940159 4.387918 3.293979 3.337825 5.119457 24 H 7.246898 6.613895 5.341268 5.105964 7.303720 25 C 8.642666 7.998414 6.627915 6.325831 8.713950 26 H 9.116953 8.552672 7.203490 6.969956 9.308883 27 H 9.068689 8.278560 6.893075 6.425196 8.886288 28 H 9.102617 8.515454 7.166845 6.910340 9.254407 29 H 7.291356 6.758061 5.494290 5.361976 7.515192 30 H 5.005598 4.605391 3.540399 3.723628 5.421289 11 12 13 14 15 11 C 0.000000 12 O 1.216553 0.000000 13 C 1.516339 2.374808 0.000000 14 H 2.163303 3.096017 1.093114 0.000000 15 H 2.130393 2.478107 1.087764 1.780003 0.000000 16 H 2.163476 3.095502 1.093087 1.761967 1.779906 17 H 2.773304 3.979948 2.628109 2.415462 3.708906 18 H 4.683536 5.738294 5.000962 4.770610 6.088137 19 C 8.017841 8.681372 8.865587 8.883478 9.888595 20 C 8.630556 9.273442 9.504596 9.403314 10.531163 21 C 7.981596 8.604366 8.874376 8.678450 9.882249 22 C 6.607664 7.240635 7.514342 7.328787 8.510561 23 H 6.315225 6.909818 7.219073 6.938903 8.175238 24 H 8.679965 9.272407 9.567496 9.292166 10.557369 25 C 10.137447 10.765742 11.006330 10.886734 12.036553 26 H 10.609569 11.288032 11.408221 11.317419 12.453361 27 H 10.547935 11.072454 11.526672 11.466265 12.524807 28 H 10.590464 11.251868 11.406758 11.188271 12.445052 29 H 8.738411 9.398296 9.552431 9.632935 10.567334 30 H 6.395920 7.079994 7.197865 7.386861 8.187403 16 17 18 19 20 16 H 0.000000 17 H 2.414552 0.000000 18 H 4.772685 2.452235 0.000000 19 C 8.662890 6.671379 4.452522 0.000000 20 C 9.422330 7.291487 5.008342 1.395056 0.000000 21 C 8.932400 6.749437 4.597826 2.389844 1.395900 22 C 7.621130 5.484118 3.532206 2.768152 2.427824 23 H 7.467469 5.357636 3.719906 3.852120 3.404676 24 H 9.703664 7.488371 5.399400 3.377223 2.148706 25 C 10.908347 8.754802 6.416795 2.529016 1.507958 26 H 11.209767 9.080545 6.696912 2.687218 2.160034 27 H 11.473067 9.407226 7.160969 3.068733 2.158425 28 H 11.355572 9.107879 6.748133 3.382396 2.160233 29 H 9.255502 7.362544 5.178078 1.084871 2.148426 30 H 6.872951 5.176485 3.384339 2.145977 3.403874 21 22 23 24 25 21 C 0.000000 22 C 1.390121 0.000000 23 H 2.145836 1.084001 0.000000 24 H 1.084978 2.140996 2.458876 0.000000 25 C 2.528538 3.811921 4.673521 2.730059 0.000000 26 H 3.395367 4.561780 5.500913 3.722188 1.091380 27 H 3.036519 4.288164 5.100657 3.132491 1.094632 28 H 2.703262 4.071353 4.764311 2.509067 1.091764 29 H 3.377610 3.852943 4.936931 4.280566 2.732046 30 H 3.851430 3.381663 4.281141 4.936359 4.674132 26 27 28 29 30 26 H 0.000000 27 H 1.761927 0.000000 28 H 1.767178 1.760920 0.000000 29 H 2.480351 3.187628 3.702909 0.000000 30 H 4.747789 5.136220 5.486295 2.458361 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2330582 0.1974158 0.1933101 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5231606955 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.20D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.41D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.009792 0.008624 0.013640 Rot= 0.999995 -0.002699 -0.001212 -0.000588 Ang= -0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.455650409 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0043 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 0.000149661 0.000943972 -0.001230017 2 6 -0.000321625 -0.002823962 0.001776775 3 6 -0.001222820 0.002968481 0.000971637 4 6 0.001040407 -0.001285040 -0.000794440 5 6 -0.000203351 0.000071201 -0.000048002 6 6 -0.000367411 0.000106971 -0.000409181 7 6 -0.000121498 -0.000212147 0.000037464 8 6 0.000240464 -0.000099580 -0.000404047 9 1 0.000070364 -0.000055217 0.000056538 10 1 0.000060423 0.000101069 -0.000003145 11 6 0.000512073 -0.000323372 0.000743649 12 8 -0.000127300 0.000199293 -0.000362293 13 6 -0.000107166 0.000040376 -0.000095116 14 1 -0.000009522 -0.000004714 -0.000006692 15 1 -0.000001810 -0.000001748 -0.000003855 16 1 -0.000015236 -0.000013887 -0.000011776 17 1 0.000044511 -0.000013795 -0.000001521 18 1 -0.000050195 0.000033116 0.000032169 19 6 0.000573556 -0.000077258 0.000074123 20 6 -0.000147567 -0.000027627 0.000095321 21 6 -0.000007968 0.000183746 0.000103675 22 6 0.000050399 0.000146224 -0.000378896 23 1 -0.000032370 0.000070851 -0.000079092 24 1 0.000020163 -0.000049747 -0.000014211 25 6 -0.000066334 0.000126284 0.000037545 26 1 -0.000031585 -0.000029719 -0.000036631 27 1 0.000060395 -0.000042343 -0.000004690 28 1 0.000035437 -0.000034667 -0.000023965 29 1 -0.000033376 0.000089817 -0.000034177 30 1 0.000009285 0.000013424 0.000012851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002968481 RMS 0.000584409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001435661 RMS 0.000213444 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 8 out of 31 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= -6.27D-04 DEPred=-5.90D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.3993D+00 8.2733D-01 Trust test= 1.06D+00 RLast= 2.76D-01 DXMaxT set to 8.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00144 0.00430 0.01123 0.01599 Eigenvalues --- 0.01747 0.01825 0.01940 0.02032 0.02096 Eigenvalues --- 0.02149 0.02154 0.02185 0.02206 0.02211 Eigenvalues --- 0.02259 0.02308 0.02393 0.02428 0.02591 Eigenvalues --- 0.02636 0.03557 0.06783 0.06922 0.07122 Eigenvalues --- 0.07157 0.12731 0.13523 0.14724 0.14935 Eigenvalues --- 0.15577 0.15839 0.15995 0.16001 0.16003 Eigenvalues --- 0.16006 0.16025 0.16045 0.16068 0.16220 Eigenvalues --- 0.19307 0.20414 0.21843 0.22027 0.22392 Eigenvalues --- 0.22988 0.23099 0.23506 0.24095 0.25078 Eigenvalues --- 0.25741 0.26978 0.30905 0.31251 0.31800 Eigenvalues --- 0.33066 0.33745 0.34218 0.34417 0.34486 Eigenvalues --- 0.34521 0.34852 0.35078 0.35374 0.35407 Eigenvalues --- 0.35587 0.35595 0.35695 0.35815 0.35923 Eigenvalues --- 0.36261 0.41999 0.42318 0.42858 0.44952 Eigenvalues --- 0.45265 0.45576 0.45821 0.46858 0.47987 Eigenvalues --- 0.48079 0.50374 0.901921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.41367884D-05 EMin= 2.40650565D-05 Quartic linear search produced a step of 0.18880. Iteration 1 RMS(Cart)= 0.01838507 RMS(Int)= 0.00016222 Iteration 2 RMS(Cart)= 0.00022214 RMS(Int)= 0.00005039 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005039 Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000318 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000346 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63707 0.00018 -0.00076 0.00144 0.00070 2.63778 R2 2.62896 -0.00037 0.00032 -0.00156 -0.00124 2.62772 R3 2.04849 -0.00001 -0.00010 0.00012 0.00002 2.04851 R4 2.81987 -0.00045 0.00132 -0.00273 -0.00141 2.81846 R5 2.63876 0.00006 -0.00047 -0.00015 -0.00060 2.63816 R6 2.63791 0.00034 -0.00077 0.00122 0.00047 2.63839 R7 2.64606 -0.00015 -0.00034 -0.00018 -0.00049 2.64557 R8 2.62685 -0.00027 0.00028 -0.00064 -0.00037 2.62649 R9 2.04769 -0.00001 -0.00006 0.00008 0.00002 2.04771 R10 2.64080 -0.00010 0.00015 -0.00040 -0.00028 2.64052 R11 2.04558 0.00003 -0.00008 0.00015 0.00007 2.04565 R12 2.64359 -0.00004 0.00016 -0.00021 -0.00008 2.64351 R13 2.82806 0.00036 -0.00026 0.00155 0.00129 2.82935 R14 2.61821 -0.00010 0.00012 -0.00026 -0.00014 2.61807 R15 2.04575 -0.00005 0.00000 -0.00013 -0.00012 2.04563 R16 2.04783 -0.00001 -0.00004 0.00007 0.00003 2.04786 R17 2.29895 -0.00042 0.00008 -0.00065 -0.00058 2.29838 R18 2.86547 -0.00006 -0.00004 -0.00018 -0.00022 2.86525 R19 2.06569 -0.00000 -0.00003 0.00000 -0.00003 2.06566 R20 2.05558 -0.00000 -0.00001 0.00001 -0.00000 2.05557 R21 2.06563 0.00001 -0.00006 0.00010 0.00004 2.06567 R22 2.63627 0.00016 -0.00001 0.00100 0.00097 2.63724 R23 2.05011 -0.00002 -0.00010 0.00009 -0.00001 2.05010 R24 2.63787 0.00001 0.00006 -0.00058 -0.00054 2.63733 R25 2.84963 0.00002 0.00002 -0.00003 -0.00001 2.84962 R26 2.62695 -0.00008 0.00012 0.00039 0.00051 2.62746 R27 2.05031 -0.00005 -0.00001 -0.00015 -0.00016 2.05015 R28 2.04847 -0.00002 -0.00007 0.00006 -0.00001 2.04845 R29 2.06241 0.00004 -0.00012 0.00050 0.00037 2.06278 R30 2.06856 -0.00002 -0.00011 -0.00001 -0.00012 2.06844 R31 2.06313 -0.00005 -0.00002 -0.00028 -0.00031 2.06283 A1 2.10749 0.00005 -0.00063 0.00055 -0.00004 2.10745 A2 2.08640 -0.00005 0.00036 -0.00078 -0.00044 2.08596 A3 2.08930 -0.00001 0.00027 0.00023 0.00048 2.08977 A4 2.11192 -0.00003 0.00009 -0.00068 -0.00086 2.11106 A5 2.06401 -0.00011 0.00132 -0.00119 -0.00005 2.06396 A6 2.10672 0.00016 -0.00034 0.00194 0.00132 2.10805 A7 2.10925 0.00001 0.00006 -0.00036 -0.00056 2.10869 A8 2.10502 0.00011 -0.00033 0.00153 0.00093 2.10595 A9 2.06834 -0.00010 0.00133 -0.00110 0.00006 2.06840 A10 2.10748 0.00004 -0.00064 0.00061 0.00001 2.10749 A11 2.08447 -0.00006 0.00038 -0.00071 -0.00035 2.08412 A12 2.09124 0.00002 0.00025 0.00010 0.00033 2.09157 A13 2.10594 -0.00005 0.00000 -0.00025 -0.00025 2.10569 A14 2.07539 0.00005 -0.00004 0.00024 0.00020 2.07558 A15 2.10185 0.00000 0.00005 0.00002 0.00007 2.10191 A16 2.06979 0.00010 0.00019 0.00025 0.00040 2.07019 A17 2.14146 -0.00001 -0.00019 0.00029 0.00012 2.14158 A18 2.07193 -0.00009 0.00001 -0.00054 -0.00052 2.07142 A19 2.10657 -0.00004 -0.00005 -0.00015 -0.00021 2.10636 A20 2.06670 -0.00007 0.00015 -0.00061 -0.00046 2.06624 A21 2.10992 0.00010 -0.00010 0.00076 0.00067 2.11058 A22 2.10818 0.00005 -0.00061 0.00062 0.00004 2.10823 A23 2.08104 0.00008 0.00017 0.00035 0.00050 2.08153 A24 2.09396 -0.00013 0.00046 -0.00098 -0.00054 2.09342 A25 2.10615 -0.00001 0.00002 -0.00011 -0.00009 2.10605 A26 2.07772 -0.00025 0.00025 -0.00143 -0.00118 2.07654 A27 2.09932 0.00026 -0.00027 0.00154 0.00127 2.10060 A28 1.93657 -0.00001 0.00001 -0.00002 -0.00001 1.93656 A29 1.89666 0.00001 -0.00007 0.00031 0.00024 1.89690 A30 1.93684 -0.00003 0.00008 -0.00044 -0.00036 1.93648 A31 1.90956 0.00001 0.00003 0.00009 0.00012 1.90968 A32 1.87455 0.00001 -0.00003 0.00002 -0.00001 1.87455 A33 1.90944 0.00001 -0.00002 0.00003 0.00001 1.90945 A34 2.11556 0.00004 -0.00002 0.00018 0.00016 2.11572 A35 2.08116 0.00005 -0.00014 0.00056 0.00043 2.08159 A36 2.08646 -0.00009 0.00016 -0.00075 -0.00059 2.08587 A37 2.05605 0.00000 0.00017 -0.00016 -0.00002 2.05603 A38 2.11430 0.00000 -0.00004 -0.00086 -0.00088 2.11342 A39 2.11261 -0.00000 -0.00011 0.00104 0.00095 2.11356 A40 2.11622 -0.00007 0.00002 -0.00027 -0.00025 2.11597 A41 2.08554 0.00002 -0.00001 0.00006 0.00005 2.08559 A42 2.08143 0.00005 -0.00001 0.00021 0.00020 2.08163 A43 2.10695 0.00009 -0.00065 0.00087 0.00026 2.10721 A44 2.08555 0.00003 0.00028 0.00014 0.00039 2.08594 A45 2.09065 -0.00011 0.00040 -0.00102 -0.00065 2.09001 A46 1.94420 0.00005 -0.00005 0.00018 0.00013 1.94433 A47 1.93847 -0.00008 0.00014 -0.00056 -0.00042 1.93805 A48 1.94407 0.00001 -0.00001 0.00023 0.00023 1.94430 A49 1.87472 -0.00002 0.00008 -0.00091 -0.00083 1.87390 A50 1.88648 -0.00002 -0.00005 -0.00008 -0.00013 1.88635 A51 1.87269 0.00005 -0.00012 0.00114 0.00102 1.87371 D1 3.11762 0.00044 0.00833 0.00479 0.01313 3.13075 D2 0.01102 -0.00030 -0.00742 0.00223 -0.00521 0.00581 D3 -0.02461 0.00043 0.00873 0.00278 0.01152 -0.01308 D4 -3.13121 -0.00031 -0.00702 0.00022 -0.00682 -3.13802 D5 -0.00384 0.00007 0.00332 -0.00347 -0.00017 -0.00400 D6 3.13952 0.00004 0.00188 -0.00305 -0.00118 3.13833 D7 3.13839 0.00008 0.00291 -0.00146 0.00145 3.13984 D8 -0.00144 0.00005 0.00147 -0.00104 0.00043 -0.00101 D9 1.46608 -0.00144 0.00000 0.00000 0.00000 1.46608 D10 -1.71269 -0.00067 0.01604 0.00217 0.01819 -1.69450 D11 -1.71136 -0.00068 0.01625 0.00255 0.01878 -1.69259 D12 1.39305 0.00009 0.03228 0.00473 0.03696 1.43002 D13 -0.01467 0.00034 0.00750 -0.00018 0.00734 -0.00732 D14 3.13445 0.00033 0.00501 0.00193 0.00697 3.14142 D15 -3.12138 -0.00039 -0.00822 -0.00267 -0.01092 -3.13229 D16 0.02774 -0.00041 -0.01071 -0.00056 -0.01129 0.01645 D17 3.11798 0.00043 0.00815 0.00354 0.01171 3.12969 D18 -0.02400 0.00049 0.00808 0.00488 0.01297 -0.01103 D19 0.01280 -0.00033 -0.00745 0.00135 -0.00611 0.00668 D20 -3.12918 -0.00027 -0.00752 0.00270 -0.00485 -3.13403 D21 -3.11834 -0.00043 -0.00800 -0.00377 -0.01179 -3.13013 D22 0.02733 -0.00045 -0.01029 -0.00179 -0.01209 0.01523 D23 -0.01306 0.00032 0.00759 -0.00164 0.00597 -0.00709 D24 3.13260 0.00031 0.00529 0.00035 0.00567 3.13827 D25 -0.00595 0.00016 0.00305 0.00031 0.00335 -0.00260 D26 3.14137 0.00009 0.00163 -0.00119 0.00044 -3.14138 D27 3.13604 0.00009 0.00312 -0.00103 0.00208 3.13811 D28 0.00016 0.00002 0.00170 -0.00253 -0.00084 -0.00067 D29 -0.00093 0.00004 0.00142 -0.00170 -0.00029 -0.00122 D30 -3.14001 -0.00003 0.00001 -0.00102 -0.00101 -3.14102 D31 3.13485 0.00011 0.00285 -0.00018 0.00267 3.13752 D32 -0.00422 0.00004 0.00145 0.00050 0.00195 -0.00228 D33 0.00067 -0.00005 -0.00128 0.00142 0.00014 0.00082 D34 -3.14083 -0.00007 -0.00204 0.00165 -0.00039 -3.14121 D35 3.13985 0.00001 0.00007 0.00077 0.00084 3.14069 D36 -0.00165 -0.00001 -0.00069 0.00099 0.00030 -0.00134 D37 -3.13769 0.00002 0.00132 -0.00358 -0.00227 -3.13995 D38 0.00425 0.00002 0.00140 -0.00397 -0.00258 0.00167 D39 0.00642 -0.00005 -0.00009 -0.00290 -0.00299 0.00343 D40 -3.13483 -0.00005 -0.00001 -0.00329 -0.00330 -3.13813 D41 0.00646 -0.00013 -0.00332 0.00026 -0.00305 0.00341 D42 -3.13924 -0.00012 -0.00101 -0.00174 -0.00274 3.14121 D43 -3.13523 -0.00010 -0.00254 0.00003 -0.00250 -3.13774 D44 0.00226 -0.00009 -0.00023 -0.00197 -0.00219 0.00006 D45 1.03989 -0.00001 -0.00020 -0.00041 -0.00060 1.03929 D46 3.14013 0.00000 -0.00019 -0.00011 -0.00030 3.13983 D47 -1.04280 0.00001 -0.00022 -0.00014 -0.00035 -1.04316 D48 -2.10136 -0.00001 -0.00012 -0.00079 -0.00091 -2.10227 D49 -0.00112 0.00000 -0.00011 -0.00050 -0.00061 -0.00173 D50 2.09913 0.00000 -0.00014 -0.00053 -0.00066 2.09847 D51 0.00002 0.00011 0.00092 0.00251 0.00343 0.00344 D52 -3.11950 0.00004 -0.00018 0.00130 0.00113 -3.11837 D53 3.13984 0.00015 0.00236 0.00209 0.00445 -3.13890 D54 0.02033 0.00007 0.00127 0.00088 0.00215 0.02247 D55 -0.00370 -0.00007 -0.00084 -0.00044 -0.00127 -0.00497 D56 3.13754 -0.00012 -0.00156 -0.00081 -0.00236 3.13518 D57 3.11584 0.00001 0.00026 0.00074 0.00100 3.11684 D58 -0.02611 -0.00005 -0.00046 0.00037 -0.00009 -0.02620 D59 -0.49010 0.00006 0.00033 -0.04098 -0.04066 -0.53076 D60 1.59893 0.00002 0.00049 -0.04239 -0.04190 1.55704 D61 -2.59787 0.00004 0.00043 -0.04117 -0.04074 -2.63861 D62 2.67428 -0.00002 -0.00081 -0.04221 -0.04302 2.63127 D63 -1.51987 -0.00006 -0.00064 -0.04362 -0.04426 -1.56413 D64 0.56651 -0.00004 -0.00070 -0.04240 -0.04310 0.52341 D65 0.01126 -0.00016 -0.00349 -0.00070 -0.00418 0.00708 D66 -3.13788 -0.00014 -0.00099 -0.00281 -0.00380 3.14151 D67 -3.12998 -0.00011 -0.00277 -0.00033 -0.00309 -3.13307 D68 0.00407 -0.00009 -0.00027 -0.00244 -0.00271 0.00136 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.074839 0.001800 NO RMS Displacement 0.018450 0.001200 NO Predicted change in Energy=-2.253185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216833 -0.894909 0.275296 2 6 0 0.015758 -0.048693 1.360757 3 6 0 1.296935 -0.111550 2.121748 4 6 0 2.427274 0.577158 1.677543 5 6 0 3.616478 0.528982 2.395337 6 6 0 3.704500 -0.207991 3.579218 7 6 0 2.570788 -0.894404 4.026900 8 6 0 1.385828 -0.845215 3.310765 9 1 0 0.514950 -1.381871 3.668447 10 1 0 2.642971 -1.463888 4.944659 11 6 0 4.961222 -0.291109 4.388803 12 8 0 4.996933 -0.945342 5.413481 13 6 0 6.192698 0.453993 3.912123 14 1 0 5.996802 1.526947 3.839615 15 1 0 7.000421 0.280892 4.619830 16 1 0 6.498500 0.109740 2.920731 17 1 0 4.474626 1.074381 2.023920 18 1 0 2.372729 1.155411 0.762755 19 6 0 -1.418012 -0.841471 -0.423196 20 6 0 -2.426658 0.052188 -0.060402 21 6 0 -2.189290 0.895633 1.025876 22 6 0 -0.990977 0.845547 1.729241 23 1 0 -0.832098 1.511996 2.569270 24 1 0 -2.952312 1.605273 1.327865 25 6 0 -3.739577 0.087136 -0.801307 26 1 0 -3.614186 -0.197494 -1.847636 27 1 0 -4.459753 -0.607637 -0.357778 28 1 0 -4.186952 1.082428 -0.772244 29 1 0 -1.572107 -1.508192 -1.265020 30 1 0 0.549651 -1.599622 -0.026349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395852 0.000000 3 C 2.512872 1.491467 0.000000 4 C 3.335352 2.511464 1.396174 0.000000 5 C 4.606116 3.790679 2.421861 1.389877 0.000000 6 C 5.173452 4.307408 2.816006 2.421598 1.397301 7 C 4.673902 3.788368 2.421811 2.775891 2.404473 8 C 3.432937 2.512781 1.399974 2.403158 2.775288 9 H 3.505154 2.711455 2.148835 3.385037 3.858969 10 H 5.505012 4.663623 3.407265 3.858295 3.379095 11 C 6.640615 5.803917 4.312631 3.811262 2.540628 12 O 7.320303 6.483877 5.022022 4.783136 3.631594 13 C 7.491871 6.701996 5.243451 4.380290 2.990514 14 H 7.561680 6.663352 5.265405 4.279975 2.957670 15 H 8.505658 7.714642 6.238924 5.445962 4.057214 16 H 7.287203 6.669675 5.267221 4.282392 2.959367 17 H 5.380109 4.645706 3.393188 2.135149 1.082511 18 H 3.338750 2.713445 2.146947 1.083600 2.145845 19 C 1.390532 2.422123 3.792158 4.605630 5.930291 20 C 2.427553 2.827590 4.318997 5.182345 6.540450 21 C 2.767670 2.422010 3.790662 4.673195 5.976353 22 C 2.396339 1.396052 2.510903 3.429160 4.666105 23 H 3.381428 2.148282 2.714583 3.506081 4.559211 24 H 3.852487 3.397959 4.651218 5.488100 6.741432 25 C 3.812246 4.335379 5.826679 6.664448 8.032765 26 H 4.066355 4.846898 6.315260 7.037486 8.415052 27 H 4.299498 4.826591 6.287576 7.278558 8.607965 28 H 4.557307 4.846844 6.314569 7.071402 8.439988 29 H 2.141369 3.397964 4.653194 5.385388 6.668561 30 H 1.084024 2.148135 2.717924 3.341718 4.449825 6 7 8 9 10 6 C 0.000000 7 C 1.398887 0.000000 8 C 2.419579 1.385424 0.000000 9 H 3.399881 2.143031 1.083681 0.000000 10 H 2.137417 1.082498 2.152388 2.482723 0.000000 11 C 1.497226 2.491809 3.775268 4.634438 2.656817 12 O 2.361904 2.794885 4.179895 4.829480 2.455570 13 C 2.596185 3.866469 5.015534 5.972152 4.164729 14 H 2.886600 4.199475 5.212285 6.208157 4.627570 15 H 3.490698 4.621096 5.874132 6.762488 4.705013 16 H 2.888077 4.202242 5.215695 6.211831 4.630086 17 H 2.157898 3.393029 3.857654 4.941323 4.281178 18 H 3.400727 3.859483 3.386566 4.281610 4.941869 19 C 6.531519 5.976344 4.669475 4.557402 6.759648 20 C 7.134818 6.525071 5.167703 4.961240 7.283561 21 C 6.517232 5.904975 4.586146 4.413969 6.653942 22 C 5.155566 4.581794 3.317995 3.315075 5.373823 23 H 4.955712 4.415324 3.320460 3.375973 5.155043 24 H 7.257387 6.636099 5.362485 5.140356 7.335403 25 C 8.642361 8.005981 6.636881 6.343318 8.726896 26 H 9.111204 8.558608 7.213098 6.991401 9.321536 27 H 9.072745 8.290727 6.905466 6.446518 8.904925 28 H 9.103594 8.520957 7.172352 6.921010 9.263614 29 H 7.280093 6.748685 5.488782 5.358252 7.505262 30 H 4.988970 4.583793 3.522024 3.701369 5.395491 11 12 13 14 15 11 C 0.000000 12 O 1.216249 0.000000 13 C 1.516224 2.375304 0.000000 14 H 2.163183 3.096612 1.093098 0.000000 15 H 2.130467 2.479414 1.087763 1.780067 0.000000 16 H 2.163132 3.095433 1.093107 1.761966 1.779932 17 H 2.773808 3.980102 2.627158 2.412174 3.707831 18 H 4.684116 5.738368 5.000267 4.768544 6.087474 19 C 8.009548 8.673471 8.854158 8.874706 9.877338 20 C 8.630994 9.277293 9.499248 9.398921 10.527426 21 C 7.990461 8.618705 8.875990 8.679158 9.886617 22 C 6.617698 7.255065 7.518209 7.331237 8.516852 23 H 6.334387 6.935824 7.229827 6.946069 8.189552 24 H 8.694230 9.294536 9.572620 9.295249 10.566357 25 C 10.138256 10.771083 11.000050 10.881557 12.032200 26 H 10.603753 11.288688 11.391850 11.299983 12.438925 27 H 10.553909 11.083790 11.525356 11.467960 12.526039 28 H 10.593021 11.256944 11.405058 11.188193 12.444847 29 H 8.725331 9.384640 9.536518 9.620694 10.550854 30 H 6.377126 7.056781 7.181426 7.375131 8.169195 16 17 18 19 20 16 H 0.000000 17 H 2.414719 0.000000 18 H 4.772030 2.452565 0.000000 19 C 8.646259 6.661985 4.445641 0.000000 20 C 9.410043 7.281277 4.992875 1.395569 0.000000 21 C 8.926690 6.740610 4.576978 2.390023 1.395615 22 C 7.619273 5.478322 3.513492 2.767919 2.427637 23 H 7.471781 5.352592 3.696155 3.851876 3.404237 24 H 9.700087 7.478352 5.373805 3.377402 2.148411 25 C 10.893682 8.742408 6.399046 2.528823 1.507952 26 H 11.184728 9.057345 6.669906 2.695722 2.160271 27 H 11.460653 9.398128 7.144700 3.051418 2.158073 28 H 11.347381 9.101732 6.737281 3.389727 2.160265 29 H 9.234333 7.351856 5.173817 1.084864 2.148523 30 H 6.855363 5.172941 3.396543 2.145688 3.404123 21 22 23 24 25 21 C 0.000000 22 C 1.390391 0.000000 23 H 2.145679 1.083995 0.000000 24 H 1.084891 2.141290 2.458677 0.000000 25 C 2.528963 3.812305 4.673804 2.730915 0.000000 26 H 3.388558 4.556667 5.492852 3.711045 1.091578 27 H 3.054394 4.301140 5.120579 3.163976 1.094570 28 H 2.694212 4.065439 4.754501 2.491618 1.091601 29 H 3.377498 3.852714 4.936692 4.280384 2.730939 30 H 3.851658 3.381491 4.281195 4.936496 4.673670 26 27 28 29 30 26 H 0.000000 27 H 1.761499 0.000000 28 H 1.767124 1.761398 0.000000 29 H 2.495487 3.157941 3.713698 0.000000 30 H 4.756111 5.117422 5.494102 2.458561 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2331256 0.1973693 0.1934035 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5638395651 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.46D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.003125 0.000458 0.005054 Rot= 1.000000 -0.000109 -0.000301 0.000099 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.455674868 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0043 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 0.000291893 0.000729801 -0.000799014 2 6 -0.000307414 -0.001409030 0.000882642 3 6 -0.000513638 0.001486598 0.000545785 4 6 0.000585073 -0.000810726 -0.000522514 5 6 -0.000099594 0.000003945 -0.000123772 6 6 -0.000166936 0.000034599 -0.000029987 7 6 0.000045518 -0.000068003 0.000026733 8 6 0.000076191 0.000070029 -0.000080485 9 1 0.000024076 0.000002467 0.000029236 10 1 0.000021305 0.000021428 0.000001634 11 6 0.000130919 -0.000098586 0.000181576 12 8 -0.000004519 0.000070751 -0.000097210 13 6 -0.000007697 0.000002022 -0.000001603 14 1 -0.000000467 -0.000007761 0.000008818 15 1 0.000015342 0.000007383 -0.000000438 16 1 -0.000011938 -0.000009999 0.000003942 17 1 -0.000000369 0.000000212 0.000012202 18 1 -0.000022263 0.000007203 0.000025996 19 6 0.000086737 -0.000054071 0.000067614 20 6 0.000029419 0.000003152 -0.000049062 21 6 -0.000009121 0.000042436 0.000065344 22 6 -0.000120021 -0.000040521 -0.000112594 23 1 -0.000007277 0.000011023 -0.000021119 24 1 0.000012693 -0.000006963 -0.000012806 25 6 -0.000009820 0.000066519 -0.000014998 26 1 -0.000010696 -0.000019246 0.000004829 27 1 -0.000004000 -0.000030809 0.000011185 28 1 0.000011921 -0.000021390 0.000009892 29 1 -0.000016384 0.000020187 -0.000017364 30 1 -0.000018932 -0.000002649 0.000005540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486598 RMS 0.000305153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983301 RMS 0.000131293 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 8 out of 31 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= -2.45D-05 DEPred=-2.25D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.3993D+00 3.6056D-01 Trust test= 1.09D+00 RLast= 1.20D-01 DXMaxT set to 8.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00002 0.00144 0.00430 0.01067 0.01608 Eigenvalues --- 0.01747 0.01823 0.01940 0.02025 0.02098 Eigenvalues --- 0.02148 0.02153 0.02185 0.02205 0.02211 Eigenvalues --- 0.02259 0.02311 0.02393 0.02430 0.02588 Eigenvalues --- 0.02637 0.03557 0.06782 0.06921 0.07122 Eigenvalues --- 0.07158 0.12732 0.13515 0.14684 0.14933 Eigenvalues --- 0.15557 0.15815 0.15995 0.16001 0.16002 Eigenvalues --- 0.16005 0.16025 0.16045 0.16067 0.16220 Eigenvalues --- 0.19318 0.20378 0.21817 0.22013 0.22310 Eigenvalues --- 0.22989 0.23095 0.23448 0.24095 0.25077 Eigenvalues --- 0.25750 0.26975 0.30930 0.31201 0.31801 Eigenvalues --- 0.32967 0.33766 0.34218 0.34417 0.34481 Eigenvalues --- 0.34519 0.34846 0.35079 0.35371 0.35407 Eigenvalues --- 0.35587 0.35595 0.35690 0.35817 0.35923 Eigenvalues --- 0.36260 0.42001 0.42304 0.42852 0.44949 Eigenvalues --- 0.45256 0.45601 0.45821 0.46893 0.47924 Eigenvalues --- 0.48062 0.50419 0.900701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.40D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41312 0.41178 0.40704 0.40640 0.40570 D62 A39 A38 A49 A51 1 0.40506 -0.00707 0.00704 0.00517 -0.00498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.00127171D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14798 -0.14798 Iteration 1 RMS(Cart)= 0.00341408 RMS(Int)= 0.00001568 Iteration 2 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63778 0.00012 0.00010 0.00032 0.00043 2.63820 R2 2.62772 -0.00008 -0.00018 -0.00017 -0.00035 2.62737 R3 2.04851 -0.00001 0.00000 -0.00002 -0.00002 2.04849 R4 2.81846 0.00002 -0.00021 0.00010 -0.00011 2.81835 R5 2.63816 0.00006 -0.00009 -0.00001 -0.00009 2.63806 R6 2.63839 0.00017 0.00007 0.00035 0.00042 2.63881 R7 2.64557 -0.00000 -0.00007 -0.00004 -0.00012 2.64545 R8 2.62649 -0.00011 -0.00005 -0.00023 -0.00028 2.62620 R9 2.04771 -0.00002 0.00000 -0.00003 -0.00003 2.04768 R10 2.64052 0.00003 -0.00004 0.00014 0.00010 2.64062 R11 2.04565 -0.00000 0.00001 -0.00002 -0.00001 2.04564 R12 2.64351 -0.00006 -0.00001 -0.00015 -0.00016 2.64335 R13 2.82935 0.00016 0.00019 0.00033 0.00052 2.82987 R14 2.61807 0.00004 -0.00002 0.00013 0.00011 2.61819 R15 2.04563 -0.00001 -0.00002 -0.00000 -0.00002 2.04560 R16 2.04786 -0.00001 0.00000 0.00000 0.00001 2.04787 R17 2.29838 -0.00012 -0.00009 -0.00007 -0.00016 2.29822 R18 2.86525 -0.00001 -0.00003 -0.00001 -0.00004 2.86521 R19 2.06566 -0.00001 -0.00000 -0.00001 -0.00002 2.06564 R20 2.05557 0.00001 -0.00000 0.00003 0.00003 2.05560 R21 2.06567 -0.00000 0.00001 -0.00002 -0.00002 2.06565 R22 2.63724 -0.00001 0.00014 0.00003 0.00017 2.63741 R23 2.05010 0.00000 -0.00000 0.00002 0.00002 2.05012 R24 2.63733 0.00000 -0.00008 -0.00007 -0.00015 2.63718 R25 2.84962 0.00001 -0.00000 0.00001 0.00001 2.84963 R26 2.62746 -0.00003 0.00008 0.00003 0.00010 2.62756 R27 2.05015 -0.00002 -0.00002 -0.00004 -0.00007 2.05008 R28 2.04845 -0.00001 -0.00000 0.00001 0.00001 2.04846 R29 2.06278 -0.00000 0.00006 0.00001 0.00007 2.06285 R30 2.06844 0.00003 -0.00002 0.00008 0.00007 2.06850 R31 2.06283 -0.00002 -0.00005 -0.00009 -0.00013 2.06269 A1 2.10745 0.00005 -0.00001 0.00022 0.00022 2.10767 A2 2.08596 -0.00002 -0.00007 -0.00005 -0.00012 2.08584 A3 2.08977 -0.00003 0.00007 -0.00017 -0.00010 2.08968 A4 2.11106 -0.00001 -0.00013 -0.00007 -0.00021 2.11085 A5 2.06396 -0.00012 -0.00001 -0.00039 -0.00040 2.06356 A6 2.10805 0.00014 0.00020 0.00044 0.00062 2.10867 A7 2.10869 -0.00001 -0.00008 -0.00006 -0.00015 2.10853 A8 2.10595 0.00012 0.00014 0.00040 0.00053 2.10648 A9 2.06840 -0.00011 0.00001 -0.00036 -0.00036 2.06804 A10 2.10749 0.00004 0.00000 0.00017 0.00018 2.10767 A11 2.08412 -0.00004 -0.00005 -0.00018 -0.00023 2.08389 A12 2.09157 -0.00000 0.00005 0.00000 0.00005 2.09162 A13 2.10569 0.00001 -0.00004 0.00004 -0.00000 2.10568 A14 2.07558 0.00000 0.00003 0.00002 0.00005 2.07564 A15 2.10191 -0.00001 0.00001 -0.00006 -0.00005 2.10186 A16 2.07019 0.00001 0.00006 -0.00006 -0.00000 2.07019 A17 2.14158 0.00003 0.00002 0.00011 0.00013 2.14171 A18 2.07142 -0.00003 -0.00008 -0.00005 -0.00013 2.07129 A19 2.10636 -0.00001 -0.00003 -0.00003 -0.00006 2.10630 A20 2.06624 -0.00002 -0.00007 -0.00005 -0.00012 2.06612 A21 2.11058 0.00003 0.00010 0.00008 0.00018 2.11076 A22 2.10823 0.00006 0.00001 0.00023 0.00024 2.10847 A23 2.08153 0.00001 0.00007 0.00008 0.00015 2.08168 A24 2.09342 -0.00006 -0.00008 -0.00031 -0.00039 2.09303 A25 2.10605 0.00001 -0.00001 0.00001 0.00000 2.10605 A26 2.07654 -0.00001 -0.00017 0.00007 -0.00010 2.07643 A27 2.10060 0.00001 0.00019 -0.00009 0.00010 2.10070 A28 1.93656 -0.00001 -0.00000 -0.00010 -0.00010 1.93646 A29 1.89690 0.00002 0.00004 0.00015 0.00018 1.89708 A30 1.93648 -0.00002 -0.00005 -0.00006 -0.00012 1.93636 A31 1.90968 -0.00001 0.00002 -0.00008 -0.00007 1.90961 A32 1.87455 0.00001 -0.00000 0.00005 0.00005 1.87460 A33 1.90945 0.00000 0.00000 0.00004 0.00005 1.90950 A34 2.11572 0.00001 0.00002 -0.00001 0.00002 2.11574 A35 2.08159 0.00002 0.00006 0.00012 0.00018 2.08177 A36 2.08587 -0.00003 -0.00009 -0.00011 -0.00019 2.08568 A37 2.05603 0.00000 -0.00000 -0.00005 -0.00005 2.05598 A38 2.11342 0.00001 -0.00013 -0.00005 -0.00018 2.11325 A39 2.11356 -0.00002 0.00014 0.00007 0.00021 2.11378 A40 2.11597 -0.00001 -0.00004 -0.00001 -0.00004 2.11592 A41 2.08559 -0.00000 0.00001 0.00003 0.00004 2.08563 A42 2.08163 0.00001 0.00003 -0.00002 0.00001 2.08163 A43 2.10721 0.00006 0.00004 0.00023 0.00027 2.10748 A44 2.08594 -0.00002 0.00006 -0.00003 0.00002 2.08597 A45 2.09001 -0.00005 -0.00010 -0.00020 -0.00029 2.08971 A46 1.94433 0.00002 0.00002 0.00009 0.00011 1.94443 A47 1.93805 -0.00003 -0.00006 -0.00016 -0.00023 1.93782 A48 1.94430 -0.00000 0.00003 0.00001 0.00005 1.94434 A49 1.87390 -0.00001 -0.00012 -0.00018 -0.00031 1.87359 A50 1.88635 0.00001 -0.00002 0.00017 0.00015 1.88650 A51 1.87371 0.00001 0.00015 0.00008 0.00023 1.87395 D1 3.13075 0.00020 0.00194 -0.00176 0.00018 3.13093 D2 0.00581 -0.00018 -0.00077 0.00008 -0.00069 0.00513 D3 -0.01308 0.00023 0.00171 -0.00099 0.00071 -0.01237 D4 -3.13802 -0.00015 -0.00101 0.00085 -0.00016 -3.13818 D5 -0.00400 0.00008 -0.00002 0.00043 0.00040 -0.00360 D6 3.13833 0.00005 -0.00017 0.00018 0.00000 3.13833 D7 3.13984 0.00005 0.00021 -0.00034 -0.00013 3.13971 D8 -0.00101 0.00002 0.00006 -0.00059 -0.00053 -0.00154 D9 1.46608 -0.00098 0.00000 0.00000 -0.00000 1.46608 D10 -1.69450 -0.00059 0.00269 -0.00152 0.00117 -1.69333 D11 -1.69259 -0.00060 0.00278 -0.00190 0.00088 -1.69171 D12 1.43002 -0.00021 0.00547 -0.00342 0.00205 1.43207 D13 -0.00732 0.00018 0.00109 -0.00047 0.00062 -0.00671 D14 3.14142 0.00016 0.00103 -0.00038 0.00066 -3.14111 D15 -3.13229 -0.00020 -0.00162 0.00138 -0.00024 -3.13253 D16 0.01645 -0.00022 -0.00167 0.00147 -0.00020 0.01625 D17 3.12969 0.00021 0.00173 -0.00070 0.00103 3.13072 D18 -0.01103 0.00024 0.00192 -0.00053 0.00139 -0.00964 D19 0.00668 -0.00017 -0.00090 0.00078 -0.00012 0.00656 D20 -3.13403 -0.00014 -0.00072 0.00095 0.00023 -3.13379 D21 -3.13013 -0.00021 -0.00174 0.00079 -0.00096 -3.13109 D22 0.01523 -0.00024 -0.00179 0.00063 -0.00116 0.01408 D23 -0.00709 0.00017 0.00088 -0.00070 0.00019 -0.00690 D24 3.13827 0.00015 0.00084 -0.00085 -0.00001 3.13826 D25 -0.00260 0.00007 0.00050 -0.00064 -0.00014 -0.00274 D26 -3.14138 0.00005 0.00006 0.00004 0.00011 -3.14128 D27 3.13811 0.00004 0.00031 -0.00081 -0.00050 3.13761 D28 -0.00067 0.00002 -0.00012 -0.00013 -0.00025 -0.00093 D29 -0.00122 0.00004 -0.00004 0.00038 0.00033 -0.00089 D30 -3.14102 -0.00001 -0.00015 -0.00001 -0.00015 -3.14117 D31 3.13752 0.00005 0.00039 -0.00031 0.00008 3.13761 D32 -0.00228 0.00001 0.00029 -0.00069 -0.00040 -0.00268 D33 0.00082 -0.00004 0.00002 -0.00029 -0.00027 0.00055 D34 -3.14121 -0.00005 -0.00006 0.00016 0.00010 -3.14111 D35 3.14069 0.00000 0.00012 0.00008 0.00020 3.14089 D36 -0.00134 -0.00001 0.00005 0.00053 0.00057 -0.00077 D37 -3.13995 0.00002 -0.00034 -0.00053 -0.00086 -3.14082 D38 0.00167 0.00002 -0.00038 -0.00050 -0.00089 0.00078 D39 0.00343 -0.00003 -0.00044 -0.00091 -0.00135 0.00208 D40 -3.13813 -0.00003 -0.00049 -0.00089 -0.00138 -3.13950 D41 0.00341 -0.00007 -0.00045 0.00046 0.00001 0.00342 D42 3.14121 -0.00004 -0.00041 0.00062 0.00021 3.14142 D43 -3.13774 -0.00005 -0.00037 -0.00000 -0.00037 -3.13811 D44 0.00006 -0.00003 -0.00032 0.00015 -0.00017 -0.00011 D45 1.03929 -0.00000 -0.00009 0.00087 0.00078 1.04007 D46 3.13983 0.00000 -0.00004 0.00080 0.00075 3.14058 D47 -1.04316 0.00000 -0.00005 0.00091 0.00085 -1.04230 D48 -2.10227 -0.00000 -0.00013 0.00089 0.00075 -2.10152 D49 -0.00173 0.00000 -0.00009 0.00082 0.00073 -0.00101 D50 2.09847 0.00000 -0.00010 0.00093 0.00083 2.09930 D51 0.00344 0.00003 0.00051 -0.00054 -0.00004 0.00341 D52 -3.11837 0.00001 0.00017 0.00046 0.00063 -3.11774 D53 -3.13890 0.00006 0.00066 -0.00029 0.00037 -3.13853 D54 0.02247 0.00004 0.00032 0.00072 0.00104 0.02351 D55 -0.00497 -0.00003 -0.00019 0.00016 -0.00003 -0.00500 D56 3.13518 -0.00006 -0.00035 0.00034 -0.00001 3.13516 D57 3.11684 -0.00001 0.00015 -0.00085 -0.00070 3.11614 D58 -0.02620 -0.00004 -0.00001 -0.00067 -0.00069 -0.02688 D59 -0.53076 0.00002 -0.00602 -0.00582 -0.01183 -0.54259 D60 1.55704 0.00000 -0.00620 -0.00610 -0.01230 1.54473 D61 -2.63861 0.00000 -0.00603 -0.00610 -0.01213 -2.65074 D62 2.63127 0.00000 -0.00637 -0.00477 -0.01114 2.62013 D63 -1.56413 -0.00001 -0.00655 -0.00506 -0.01161 -1.57574 D64 0.52341 -0.00002 -0.00638 -0.00506 -0.01144 0.51198 D65 0.00708 -0.00007 -0.00062 0.00035 -0.00027 0.00681 D66 3.14151 -0.00005 -0.00056 0.00026 -0.00030 3.14120 D67 -3.13307 -0.00005 -0.00046 0.00017 -0.00028 -3.13335 D68 0.00136 -0.00003 -0.00040 0.00008 -0.00032 0.00104 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.018267 0.001800 NO RMS Displacement 0.003414 0.001200 NO Predicted change in Energy=-5.281329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217165 -0.894721 0.276832 2 6 0 0.015022 -0.047769 1.362094 3 6 0 1.295979 -0.110359 2.123363 4 6 0 2.426530 0.578255 1.678848 5 6 0 3.615997 0.529619 2.395887 6 6 0 3.704475 -0.207603 3.579641 7 6 0 2.570996 -0.894047 4.027605 8 6 0 1.385654 -0.844402 3.312015 9 1 0 0.515039 -1.381079 3.670317 10 1 0 2.643619 -1.463581 4.945283 11 6 0 4.961825 -0.291510 4.388682 12 8 0 4.997510 -0.945188 5.413615 13 6 0 6.193644 0.452175 3.910748 14 1 0 5.998817 1.525334 3.838534 15 1 0 7.002034 0.278232 4.617509 16 1 0 6.497855 0.107590 2.918992 17 1 0 4.474055 1.074995 2.024243 18 1 0 2.371454 1.157030 0.764439 19 6 0 -1.417755 -0.841814 -0.422345 20 6 0 -2.426566 0.052407 -0.061047 21 6 0 -2.189713 0.896808 1.024499 22 6 0 -0.991779 0.847113 1.728645 23 1 0 -0.833419 1.514646 2.567915 24 1 0 -2.952734 1.606875 1.325360 25 6 0 -3.739252 0.086041 -0.802438 26 1 0 -3.611680 -0.188645 -1.851196 27 1 0 -4.455227 -0.617304 -0.365578 28 1 0 -4.192717 1.078203 -0.764704 29 1 0 -1.571472 -1.509026 -1.263863 30 1 0 0.549281 -1.599960 -0.023646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396077 0.000000 3 C 2.512869 1.491409 0.000000 4 C 3.335331 2.511496 1.396398 0.000000 5 C 4.605678 3.790664 2.422050 1.389728 0.000000 6 C 5.173001 4.307566 2.816212 2.421514 1.397354 7 C 4.673558 3.788686 2.421977 2.775825 2.404445 8 C 3.432769 2.513056 1.399913 2.403042 2.775186 9 H 3.505482 2.712125 2.148875 3.385076 3.858871 10 H 5.504737 4.664043 3.407430 3.858215 3.379022 11 C 6.640264 5.804352 4.313109 3.811484 2.541011 12 O 7.319968 6.484240 5.022353 4.783232 3.631847 13 C 7.491192 6.702310 5.243883 4.380460 2.990830 14 H 7.561800 6.664324 5.266306 4.280471 2.958126 15 H 8.504947 7.715073 6.239457 5.446190 4.057591 16 H 7.285406 6.668973 5.266882 4.281959 2.959198 17 H 5.379663 4.645645 3.393384 2.135042 1.082505 18 H 3.338921 2.713209 2.146996 1.083585 2.145729 19 C 1.390347 2.422308 3.792098 4.605446 5.929749 20 C 2.427482 2.827846 4.319200 5.182305 6.540400 21 C 2.767586 2.422200 3.791034 4.673258 5.976772 22 C 2.396201 1.396003 2.511254 3.429228 4.666650 23 H 3.381403 2.148255 2.715254 3.506356 4.560392 24 H 3.852367 3.398054 4.651588 5.488123 6.742014 25 C 3.812062 4.335629 5.826872 6.664527 8.032791 26 H 4.068142 4.847478 6.315724 7.036286 8.413854 27 H 4.295442 4.826214 6.287145 7.277885 8.607310 28 H 4.558754 4.847283 6.315014 7.073565 8.441937 29 H 2.141322 3.398218 4.653155 5.385194 6.667809 30 H 1.084014 2.148256 2.717742 3.341732 4.449044 6 7 8 9 10 6 C 0.000000 7 C 1.398803 0.000000 8 C 2.419517 1.385485 0.000000 9 H 3.399672 2.142852 1.083685 0.000000 10 H 2.137259 1.082487 2.152538 2.482579 0.000000 11 C 1.497503 2.491885 3.775433 4.634341 2.656621 12 O 2.362082 2.794926 4.179998 4.829248 2.455376 13 C 2.596325 3.866465 5.015612 5.972034 4.164501 14 H 2.886885 4.199894 5.212882 6.208652 4.627728 15 H 3.491003 4.621290 5.874380 6.762514 4.705011 16 H 2.887695 4.201491 5.214917 6.210855 4.629209 17 H 2.157910 3.392966 3.857546 4.941221 4.281045 18 H 3.400666 3.859402 3.386395 4.281635 4.941774 19 C 6.531106 5.976196 4.669535 4.558111 6.759644 20 C 7.135256 6.525985 5.168640 4.962962 7.284802 21 C 6.518429 5.906789 4.587788 4.416424 6.656206 22 C 5.156880 4.583691 3.319710 3.317443 5.376076 23 H 4.958045 4.418431 3.323113 3.379179 5.158634 24 H 7.258963 6.638399 5.364436 5.143164 7.338305 25 C 8.642795 8.006817 6.637704 6.344837 8.728039 26 H 9.111557 8.560571 7.215409 6.995628 9.324503 27 H 9.072670 8.291227 6.905951 6.447894 8.905899 28 H 9.104519 8.520787 7.171770 6.919569 9.262835 29 H 7.279344 6.748176 5.488623 5.358734 7.504836 30 H 4.987744 4.582389 3.520941 3.700600 5.393989 11 12 13 14 15 11 C 0.000000 12 O 1.216165 0.000000 13 C 1.516201 2.375283 0.000000 14 H 2.163085 3.096284 1.093089 0.000000 15 H 2.130592 2.479648 1.087778 1.780031 0.000000 16 H 2.163020 3.095564 1.093097 1.761986 1.779964 17 H 2.774135 3.980325 2.627508 2.412334 3.708172 18 H 4.684380 5.738495 5.000522 4.769011 6.087750 19 C 8.009235 8.673219 8.853446 8.874909 9.876612 20 C 8.631725 9.278148 9.499631 9.400177 10.527981 21 C 7.992141 8.620526 8.877433 8.681351 9.888406 22 C 6.619491 7.256923 7.519831 7.333488 8.518815 23 H 6.337368 6.938913 7.232680 6.949391 8.192916 24 H 8.696439 9.296948 9.574644 9.298009 10.568867 25 C 10.138985 10.771897 11.000482 10.883022 12.032788 26 H 10.604322 11.290172 11.391007 11.299221 12.438370 27 H 10.554145 11.084260 11.525155 11.469633 12.526051 28 H 10.594297 11.257265 11.407378 11.191831 12.447113 29 H 8.724539 9.383931 9.535195 9.620347 10.549400 30 H 6.375831 7.055444 7.179802 7.374371 8.167371 16 17 18 19 20 16 H 0.000000 17 H 2.414999 0.000000 18 H 4.771856 2.452502 0.000000 19 C 8.644234 6.661334 4.445440 0.000000 20 C 9.408984 7.280981 4.992255 1.395660 0.000000 21 C 8.926691 6.740700 4.575979 2.389996 1.395537 22 C 7.619610 5.478563 3.512418 2.767795 2.427585 23 H 7.473329 5.353331 3.694811 3.851754 3.404072 24 H 9.700576 7.478538 5.372520 3.377382 2.148336 25 C 10.892561 8.742229 6.398660 2.528781 1.507958 26 H 11.182359 9.055105 6.667105 2.698435 2.160379 27 H 11.457918 9.397190 7.143443 3.046287 2.157943 28 H 11.349011 9.104459 6.740388 3.391768 2.160250 29 H 9.231673 7.351000 5.173832 1.084875 2.148494 30 H 6.852765 5.172338 3.397409 2.145454 3.404024 21 22 23 24 25 21 C 0.000000 22 C 1.390445 0.000000 23 H 2.145551 1.083998 0.000000 24 H 1.084856 2.141313 2.458445 0.000000 25 C 2.529054 3.812377 4.673763 2.731129 0.000000 26 H 3.386713 4.555430 5.490763 3.707911 1.091614 27 H 3.058987 4.304156 5.125240 3.172337 1.094605 28 H 2.691873 4.064012 4.752023 2.487050 1.091531 29 H 3.377404 3.852602 4.936582 4.280280 2.730645 30 H 3.851564 3.381355 4.281217 4.936366 4.673396 26 27 28 29 30 26 H 0.000000 27 H 1.761358 0.000000 28 H 1.767193 1.761521 0.000000 29 H 2.500163 3.149306 3.716697 0.000000 30 H 4.758712 5.111519 5.496204 2.458455 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2332409 0.1973406 0.1933808 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5343678953 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.47D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000122 -0.000103 0.000358 Rot= 1.000000 0.000110 -0.000003 0.000071 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) = -655.455675483 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0043 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 0.000390249 0.000703039 -0.000656945 2 6 -0.000419644 -0.001412793 0.000719357 3 6 -0.000297290 0.001510107 0.000508193 4 6 0.000376284 -0.000819873 -0.000534857 5 6 -0.000030605 0.000007913 -0.000033282 6 6 -0.000044170 -0.000008402 -0.000007309 7 6 0.000032057 0.000001311 0.000010482 8 6 0.000007488 0.000027406 -0.000013160 9 1 0.000008288 0.000000003 0.000003123 10 1 0.000001545 0.000000178 -0.000001379 11 6 0.000037663 -0.000024168 0.000052253 12 8 -0.000008898 0.000018036 -0.000027684 13 6 -0.000004317 -0.000001955 -0.000005592 14 1 -0.000000488 0.000000427 0.000002089 15 1 0.000001217 0.000002195 -0.000000464 16 1 -0.000003482 -0.000002375 -0.000001268 17 1 0.000003274 0.000002420 0.000004661 18 1 -0.000006842 -0.000001323 0.000004249 19 6 0.000003705 0.000008060 0.000006315 20 6 0.000009025 -0.000028140 -0.000014602 21 6 0.000009054 0.000012280 0.000025886 22 6 -0.000065541 -0.000006826 -0.000028001 23 1 0.000001287 -0.000000524 -0.000005912 24 1 0.000004024 0.000004773 -0.000007109 25 6 0.000001909 0.000021090 -0.000007469 26 1 -0.000002543 -0.000004118 0.000002621 27 1 0.000000241 -0.000006847 0.000005413 28 1 0.000001104 -0.000003641 0.000004044 29 1 -0.000001079 0.000001830 -0.000003291 30 1 -0.000003516 -0.000000084 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510107 RMS 0.000288966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960648 RMS 0.000123296 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 8 out of 31 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= -6.15D-07 DEPred=-5.28D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.93D-02 DXMaxT set to 8.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00002 0.00142 0.00427 0.01122 0.01614 Eigenvalues --- 0.01747 0.01802 0.01941 0.02016 0.02096 Eigenvalues --- 0.02148 0.02152 0.02185 0.02204 0.02213 Eigenvalues --- 0.02257 0.02325 0.02386 0.02452 0.02582 Eigenvalues --- 0.02636 0.03557 0.06780 0.06891 0.07124 Eigenvalues --- 0.07154 0.12731 0.13397 0.14440 0.14912 Eigenvalues --- 0.15466 0.15712 0.15994 0.15998 0.16001 Eigenvalues --- 0.16007 0.16025 0.16044 0.16067 0.16232 Eigenvalues --- 0.18249 0.20229 0.20962 0.21949 0.22132 Eigenvalues --- 0.22953 0.22999 0.23417 0.24096 0.24990 Eigenvalues --- 0.25794 0.26965 0.30747 0.31034 0.31802 Eigenvalues --- 0.32874 0.33572 0.34217 0.34419 0.34466 Eigenvalues --- 0.34519 0.34821 0.35080 0.35365 0.35407 Eigenvalues --- 0.35587 0.35595 0.35686 0.35827 0.35923 Eigenvalues --- 0.36218 0.41986 0.42117 0.42843 0.43752 Eigenvalues --- 0.44967 0.45612 0.45812 0.46471 0.47294 Eigenvalues --- 0.48078 0.50418 0.896191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.47D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41289 0.41191 0.40685 0.40628 0.40587 D62 A39 A38 A49 A51 1 0.40530 -0.00703 0.00701 0.00510 -0.00494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.69990644D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.77461 -0.82095 0.04634 Iteration 1 RMS(Cart)= 0.00210730 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63820 0.00002 0.00030 -0.00014 0.00016 2.63837 R2 2.62737 -0.00001 -0.00021 0.00010 -0.00011 2.62726 R3 2.04849 -0.00000 -0.00001 0.00001 -0.00000 2.04849 R4 2.81835 0.00001 -0.00002 -0.00000 -0.00002 2.81833 R5 2.63806 0.00003 -0.00004 0.00004 -0.00001 2.63806 R6 2.63881 0.00005 0.00031 -0.00013 0.00017 2.63899 R7 2.64545 -0.00000 -0.00007 0.00003 -0.00004 2.64541 R8 2.62620 -0.00003 -0.00020 0.00008 -0.00012 2.62609 R9 2.04768 -0.00000 -0.00002 0.00001 -0.00001 2.04767 R10 2.64062 0.00001 0.00009 -0.00006 0.00003 2.64065 R11 2.04564 0.00000 -0.00001 0.00002 0.00001 2.04565 R12 2.64335 -0.00003 -0.00012 0.00003 -0.00009 2.64327 R13 2.82987 0.00003 0.00035 -0.00020 0.00014 2.83001 R14 2.61819 0.00002 0.00009 -0.00004 0.00005 2.61824 R15 2.04560 -0.00000 -0.00001 0.00001 -0.00000 2.04560 R16 2.04787 -0.00001 0.00001 -0.00001 -0.00001 2.04786 R17 2.29822 -0.00003 -0.00010 0.00004 -0.00006 2.29816 R18 2.86521 -0.00000 -0.00002 -0.00000 -0.00002 2.86518 R19 2.06564 0.00000 -0.00001 0.00002 0.00001 2.06565 R20 2.05560 0.00000 0.00002 -0.00002 0.00000 2.05560 R21 2.06565 0.00000 -0.00002 0.00001 -0.00000 2.06565 R22 2.63741 -0.00001 0.00009 -0.00004 0.00005 2.63746 R23 2.05012 0.00000 0.00002 -0.00000 0.00001 2.05013 R24 2.63718 0.00001 -0.00009 0.00003 -0.00006 2.63712 R25 2.84963 -0.00000 0.00001 -0.00002 -0.00002 2.84961 R26 2.62756 -0.00002 0.00006 -0.00004 0.00002 2.62758 R27 2.05008 -0.00000 -0.00004 0.00003 -0.00002 2.05006 R28 2.04846 -0.00000 0.00001 -0.00001 -0.00000 2.04846 R29 2.06285 -0.00000 0.00004 -0.00000 0.00003 2.06289 R30 2.06850 0.00001 0.00006 -0.00004 0.00002 2.06853 R31 2.06269 -0.00000 -0.00009 0.00003 -0.00006 2.06264 A1 2.10767 0.00001 0.00017 -0.00008 0.00009 2.10776 A2 2.08584 -0.00000 -0.00007 0.00003 -0.00004 2.08580 A3 2.08968 -0.00001 -0.00010 0.00005 -0.00005 2.08963 A4 2.11085 -0.00001 -0.00012 0.00000 -0.00012 2.11073 A5 2.06356 -0.00003 -0.00031 0.00014 -0.00017 2.06339 A6 2.10867 0.00005 0.00042 -0.00014 0.00028 2.10895 A7 2.10853 -0.00000 -0.00009 0.00005 -0.00004 2.10849 A8 2.10648 0.00003 0.00037 -0.00018 0.00019 2.10667 A9 2.06804 -0.00003 -0.00028 0.00013 -0.00015 2.06789 A10 2.10767 0.00001 0.00014 -0.00005 0.00009 2.10776 A11 2.08389 -0.00001 -0.00016 0.00005 -0.00011 2.08379 A12 2.09162 0.00000 0.00002 -0.00001 0.00002 2.09164 A13 2.10568 -0.00000 0.00001 -0.00003 -0.00002 2.10567 A14 2.07564 0.00000 0.00003 0.00001 0.00004 2.07568 A15 2.10186 -0.00000 -0.00004 0.00002 -0.00002 2.10184 A16 2.07019 0.00001 -0.00002 0.00003 0.00001 2.07020 A17 2.14171 -0.00000 0.00010 -0.00007 0.00002 2.14173 A18 2.07129 -0.00001 -0.00007 0.00005 -0.00003 2.07126 A19 2.10630 -0.00000 -0.00004 0.00003 -0.00001 2.10629 A20 2.06612 -0.00000 -0.00007 0.00007 0.00000 2.06613 A21 2.11076 0.00000 0.00011 -0.00010 0.00001 2.11077 A22 2.10847 0.00001 0.00019 -0.00011 0.00008 2.10855 A23 2.08168 0.00000 0.00009 -0.00006 0.00003 2.08171 A24 2.09303 -0.00001 -0.00028 0.00016 -0.00011 2.09292 A25 2.10605 -0.00000 0.00000 -0.00002 -0.00001 2.10604 A26 2.07643 -0.00001 -0.00003 -0.00007 -0.00010 2.07634 A27 2.10070 0.00002 0.00002 0.00009 0.00011 2.10081 A28 1.93646 -0.00000 -0.00008 0.00001 -0.00007 1.93639 A29 1.89708 0.00000 0.00013 -0.00007 0.00006 1.89714 A30 1.93636 -0.00001 -0.00007 0.00006 -0.00002 1.93634 A31 1.90961 -0.00000 -0.00006 0.00001 -0.00004 1.90957 A32 1.87460 0.00000 0.00004 -0.00003 0.00002 1.87462 A33 1.90950 0.00000 0.00003 0.00002 0.00005 1.90955 A34 2.11574 0.00000 0.00000 -0.00001 -0.00000 2.11574 A35 2.08177 0.00000 0.00012 -0.00010 0.00002 2.08179 A36 2.08568 -0.00000 -0.00012 0.00011 -0.00002 2.08566 A37 2.05598 0.00000 -0.00004 0.00002 -0.00001 2.05597 A38 2.11325 0.00001 -0.00009 0.00003 -0.00007 2.11318 A39 2.11378 -0.00001 0.00012 -0.00004 0.00008 2.11386 A40 2.11592 -0.00000 -0.00002 0.00001 -0.00001 2.11591 A41 2.08563 -0.00000 0.00003 -0.00002 0.00001 2.08564 A42 2.08163 0.00000 -0.00000 0.00001 0.00000 2.08164 A43 2.10748 0.00002 0.00020 -0.00010 0.00010 2.10758 A44 2.08597 -0.00001 0.00000 -0.00003 -0.00003 2.08594 A45 2.08971 -0.00001 -0.00020 0.00012 -0.00007 2.08964 A46 1.94443 0.00000 0.00008 -0.00002 0.00005 1.94449 A47 1.93782 -0.00001 -0.00016 0.00004 -0.00012 1.93770 A48 1.94434 -0.00000 0.00003 -0.00001 0.00002 1.94436 A49 1.87359 -0.00000 -0.00020 0.00007 -0.00013 1.87346 A50 1.88650 0.00000 0.00012 -0.00005 0.00007 1.88657 A51 1.87395 0.00000 0.00013 -0.00002 0.00011 1.87405 D1 3.13093 0.00019 -0.00047 0.00041 -0.00005 3.13088 D2 0.00513 -0.00017 -0.00029 0.00035 0.00006 0.00519 D3 -0.01237 0.00022 0.00002 -0.00012 -0.00010 -0.01248 D4 -3.13818 -0.00014 0.00019 -0.00018 0.00001 -3.13817 D5 -0.00360 0.00007 0.00032 -0.00043 -0.00011 -0.00371 D6 3.13833 0.00005 0.00006 -0.00016 -0.00011 3.13823 D7 3.13971 0.00005 -0.00017 0.00011 -0.00006 3.13965 D8 -0.00154 0.00002 -0.00043 0.00037 -0.00006 -0.00160 D9 1.46608 -0.00096 -0.00000 0.00000 -0.00000 1.46608 D10 -1.69333 -0.00059 0.00006 -0.00016 -0.00010 -1.69343 D11 -1.69171 -0.00059 -0.00019 0.00006 -0.00012 -1.69183 D12 1.43207 -0.00022 -0.00012 -0.00010 -0.00022 1.43185 D13 -0.00671 0.00017 0.00014 -0.00020 -0.00006 -0.00677 D14 -3.14111 0.00015 0.00019 -0.00008 0.00011 -3.14100 D15 -3.13253 -0.00019 0.00032 -0.00027 0.00006 -3.13248 D16 0.01625 -0.00021 0.00037 -0.00014 0.00023 0.01647 D17 3.13072 0.00019 0.00026 -0.00023 0.00002 3.13075 D18 -0.00964 0.00022 0.00048 -0.00036 0.00011 -0.00952 D19 0.00656 -0.00017 0.00019 -0.00007 0.00011 0.00668 D20 -3.13379 -0.00014 0.00041 -0.00020 0.00020 -3.13359 D21 -3.13109 -0.00019 -0.00020 0.00012 -0.00008 -3.13116 D22 0.01408 -0.00022 -0.00034 0.00039 0.00006 0.01413 D23 -0.00690 0.00017 -0.00013 -0.00004 -0.00017 -0.00707 D24 3.13826 0.00015 -0.00027 0.00023 -0.00004 3.13822 D25 -0.00274 0.00007 -0.00027 0.00028 0.00001 -0.00272 D26 -3.14128 0.00005 0.00006 0.00002 0.00008 -3.14120 D27 3.13761 0.00005 -0.00048 0.00041 -0.00007 3.13754 D28 -0.00093 0.00002 -0.00016 0.00015 -0.00001 -0.00093 D29 -0.00089 0.00003 0.00027 -0.00036 -0.00009 -0.00098 D30 -3.14117 -0.00001 -0.00007 -0.00001 -0.00008 -3.14126 D31 3.13761 0.00005 -0.00006 -0.00010 -0.00016 3.13745 D32 -0.00268 0.00002 -0.00040 0.00025 -0.00015 -0.00283 D33 0.00055 -0.00003 -0.00022 0.00025 0.00004 0.00058 D34 -3.14111 -0.00005 0.00010 -0.00007 0.00003 -3.14108 D35 3.14089 0.00000 0.00012 -0.00009 0.00003 3.14092 D36 -0.00077 -0.00002 0.00043 -0.00040 0.00003 -0.00074 D37 -3.14082 0.00002 -0.00056 0.00002 -0.00054 -3.14136 D38 0.00078 0.00001 -0.00057 0.00001 -0.00056 0.00022 D39 0.00208 -0.00002 -0.00091 0.00037 -0.00053 0.00155 D40 -3.13950 -0.00002 -0.00091 0.00036 -0.00055 -3.14006 D41 0.00342 -0.00007 0.00015 -0.00006 0.00009 0.00351 D42 3.14142 -0.00005 0.00029 -0.00033 -0.00004 3.14138 D43 -3.13811 -0.00005 -0.00017 0.00027 0.00010 -3.13801 D44 -0.00011 -0.00002 -0.00003 -0.00000 -0.00003 -0.00015 D45 1.04007 0.00000 0.00063 -0.00006 0.00057 1.04064 D46 3.14058 0.00000 0.00060 -0.00009 0.00051 3.14109 D47 -1.04230 0.00000 0.00068 -0.00007 0.00060 -1.04170 D48 -2.10152 0.00000 0.00062 -0.00007 0.00055 -2.10097 D49 -0.00101 -0.00000 0.00059 -0.00010 0.00049 -0.00051 D50 2.09930 0.00000 0.00067 -0.00009 0.00058 2.09988 D51 0.00341 0.00003 -0.00019 0.00034 0.00015 0.00356 D52 -3.11774 0.00000 0.00044 -0.00031 0.00013 -3.11761 D53 -3.13853 0.00005 0.00008 0.00007 0.00015 -3.13838 D54 0.02351 0.00003 0.00070 -0.00058 0.00013 0.02364 D55 -0.00500 -0.00003 0.00003 -0.00019 -0.00016 -0.00516 D56 3.13516 -0.00006 0.00010 -0.00036 -0.00027 3.13490 D57 3.11614 -0.00000 -0.00059 0.00046 -0.00013 3.11601 D58 -0.02688 -0.00003 -0.00053 0.00029 -0.00024 -0.02712 D59 -0.54259 0.00002 -0.00728 -0.00018 -0.00746 -0.55006 D60 1.54473 0.00001 -0.00759 -0.00008 -0.00767 1.53706 D61 -2.65074 0.00001 -0.00751 -0.00009 -0.00760 -2.65834 D62 2.62013 -0.00001 -0.00664 -0.00085 -0.00749 2.61264 D63 -1.57574 -0.00002 -0.00694 -0.00075 -0.00770 -1.58343 D64 0.51198 -0.00002 -0.00686 -0.00077 -0.00763 0.50435 D65 0.00681 -0.00007 -0.00001 0.00013 0.00012 0.00693 D66 3.14120 -0.00005 -0.00006 0.00000 -0.00006 3.14115 D67 -3.13335 -0.00004 -0.00008 0.00030 0.00022 -3.13313 D68 0.00104 -0.00002 -0.00012 0.00018 0.00005 0.00109 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.012441 0.001800 NO RMS Displacement 0.002107 0.001200 NO Predicted change in Energy=-5.609463D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217284 -0.894662 0.277226 2 6 0 0.014896 -0.047397 1.362355 3 6 0 1.295795 -0.110084 2.123693 4 6 0 2.426560 0.578255 1.679007 5 6 0 3.616014 0.529612 2.395947 6 6 0 3.704439 -0.207368 3.579875 7 6 0 2.570889 -0.893428 4.028103 8 6 0 1.385477 -0.843707 3.312580 9 1 0 0.514849 -1.380166 3.671164 10 1 0 2.643469 -1.462740 4.945920 11 6 0 4.961896 -0.291396 4.388876 12 8 0 4.997331 -0.944387 5.414219 13 6 0 6.193980 0.451335 3.910182 14 1 0 5.999768 1.524600 3.837804 15 1 0 7.002603 0.277116 4.616609 16 1 0 6.497465 0.106306 2.918361 17 1 0 4.474136 1.074818 2.024188 18 1 0 2.371471 1.156877 0.764509 19 6 0 -1.417713 -0.841917 -0.422121 20 6 0 -2.426610 0.052379 -0.061155 21 6 0 -2.189855 0.897104 1.024119 22 6 0 -0.992015 0.847544 1.728452 23 1 0 -0.833767 1.515405 2.567479 24 1 0 -2.952814 1.607396 1.324573 25 6 0 -3.739202 0.085655 -0.802713 26 1 0 -3.610360 -0.182061 -1.853137 27 1 0 -4.452495 -0.623256 -0.370458 28 1 0 -4.196475 1.075784 -0.758882 29 1 0 -1.571306 -1.509298 -1.263537 30 1 0 0.549166 -1.600004 -0.022991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396163 0.000000 3 C 2.512850 1.491398 0.000000 4 C 3.335324 2.511540 1.396491 0.000000 5 C 4.605618 3.790687 2.422138 1.389666 0.000000 6 C 5.172986 4.307635 2.816291 2.421462 1.397370 7 C 4.673649 3.788810 2.422038 2.775777 2.404426 8 C 3.432902 2.513161 1.399891 2.402996 2.775160 9 H 3.505788 2.712347 2.148872 3.385076 3.858841 10 H 5.504846 4.664175 3.407472 3.858164 3.379005 11 C 6.640294 5.804497 4.313262 3.811511 2.541106 12 O 7.320067 6.484354 5.022449 4.783212 3.631897 13 C 7.490954 6.702331 5.243944 4.380377 2.990809 14 H 7.561897 6.664662 5.266662 4.280629 2.958248 15 H 8.504709 7.715149 6.239568 5.446132 4.057594 16 H 7.284600 6.668470 5.266469 4.281472 2.958862 17 H 5.379605 4.645666 3.393486 2.135016 1.082509 18 H 3.338849 2.713143 2.147011 1.083580 2.145679 19 C 1.390286 2.422392 3.792080 4.605438 5.929671 20 C 2.427449 2.827948 4.319289 5.182468 6.540521 21 C 2.767546 2.422274 3.791207 4.673524 5.977046 22 C 2.396152 1.395999 2.511442 3.429521 4.666965 23 H 3.381380 2.148232 2.715547 3.506759 4.560895 24 H 3.852318 3.398098 4.651775 5.488389 6.742327 25 C 3.811980 4.335720 5.826951 6.664698 8.032915 26 H 4.069300 4.847680 6.315909 7.035518 8.413185 27 H 4.293036 4.826161 6.287048 7.277728 8.607145 28 H 4.559620 4.847353 6.315105 7.074986 8.443118 29 H 2.141286 3.398309 4.653107 5.385107 6.667629 30 H 1.084013 2.148305 2.717640 3.341589 4.448829 6 7 8 9 10 6 C 0.000000 7 C 1.398757 0.000000 8 C 2.419495 1.385513 0.000000 9 H 3.399599 2.142807 1.083681 0.000000 10 H 2.137217 1.082484 2.152567 2.482508 0.000000 11 C 1.497579 2.491890 3.775478 4.634302 2.656586 12 O 2.362114 2.794912 4.180013 4.829160 2.455333 13 C 2.596306 3.866404 5.015572 5.971939 4.164441 14 H 2.887001 4.200034 5.213100 6.208846 4.627836 15 H 3.491049 4.621320 5.874422 6.762499 4.705060 16 H 2.887384 4.201071 5.214437 6.210315 4.628843 17 H 2.157914 3.392936 3.857525 4.941197 4.281011 18 H 3.400626 3.859348 3.386323 4.281621 4.941718 19 C 6.531084 5.976294 4.669675 4.558452 6.759769 20 C 7.135428 6.526223 5.168856 4.963323 7.285060 21 C 6.518777 5.907166 4.588080 4.416813 6.656607 22 C 5.157255 4.584066 3.319978 3.317749 5.376454 23 H 4.958650 4.419003 3.323497 3.379530 5.159216 24 H 7.259392 6.638863 5.364779 5.143608 7.338820 25 C 8.642959 8.007037 6.637898 6.345168 8.728276 26 H 9.111780 8.561709 7.216702 6.997907 9.326183 27 H 9.072688 8.291457 6.906177 6.448421 8.906252 28 H 9.104710 8.519991 7.170735 6.917628 9.261410 29 H 7.279228 6.748225 5.488755 5.359104 7.504923 30 H 4.987567 4.582355 3.520999 3.700850 5.393980 11 12 13 14 15 11 C 0.000000 12 O 1.216133 0.000000 13 C 1.516189 2.375319 0.000000 14 H 2.163031 3.096104 1.093094 0.000000 15 H 2.130622 2.479792 1.087779 1.780008 0.000000 16 H 2.162997 3.095750 1.093095 1.761997 1.779996 17 H 2.774203 3.980355 2.627464 2.412272 3.708115 18 H 4.684425 5.738489 5.000462 4.769161 6.087695 19 C 8.009255 8.673301 8.853203 8.875042 9.876373 20 C 8.631975 9.278371 9.499751 9.400700 10.528155 21 C 7.992601 8.620888 8.877880 8.682194 9.888966 22 C 6.619977 7.257283 7.520335 7.334357 8.519433 23 H 6.338118 6.939468 7.233555 6.950612 8.193960 24 H 8.697011 9.297398 9.575265 9.299027 10.569648 25 C 10.139225 10.772105 11.000600 10.883588 12.032958 26 H 10.604634 11.291056 11.390439 11.298409 12.437983 27 H 10.554248 11.084441 11.525018 11.470508 12.526004 28 H 10.594544 11.256746 11.408402 11.193495 12.448016 29 H 8.724437 9.383952 9.534733 9.620259 10.548901 30 H 6.375673 7.055441 7.179259 7.374140 8.166780 16 17 18 19 20 16 H 0.000000 17 H 2.414834 0.000000 18 H 4.771436 2.452493 0.000000 19 C 8.643378 6.661244 4.445355 0.000000 20 C 9.408483 7.281094 4.992317 1.395684 0.000000 21 C 8.926536 6.740956 4.576087 2.389980 1.395505 22 C 7.619555 5.478861 3.512537 2.767753 2.427560 23 H 7.473663 5.353794 3.694969 3.851709 3.404014 24 H 9.700578 7.478816 5.372584 3.377367 2.148304 25 C 10.892023 8.742353 6.398752 2.528745 1.507950 26 H 11.181166 9.053864 6.665368 2.700170 2.160422 27 H 11.456449 9.396942 7.143076 3.043088 2.157859 28 H 11.349994 9.106315 6.742790 3.393008 2.160232 29 H 9.230576 7.350794 5.173679 1.084883 2.148512 30 H 6.851664 5.172136 3.397255 2.145370 3.403979 21 22 23 24 25 21 C 0.000000 22 C 1.390454 0.000000 23 H 2.145514 1.083996 0.000000 24 H 1.084847 2.141315 2.458381 0.000000 25 C 2.529079 3.812389 4.673749 2.731199 0.000000 26 H 3.385415 4.554514 5.489326 3.705720 1.091633 27 H 3.062006 4.306228 5.128405 3.177732 1.094617 28 H 2.690268 4.062941 4.750342 2.483966 1.091502 29 H 3.377388 3.852568 4.936545 4.280264 2.730569 30 H 3.851522 3.381313 4.281216 4.936315 4.673277 26 27 28 29 30 26 H 0.000000 27 H 1.761301 0.000000 28 H 1.767230 1.761578 0.000000 29 H 2.503382 3.143868 3.718715 0.000000 30 H 4.760426 5.107973 5.497499 2.458371 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2332670 0.1973333 0.1933716 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5255486499 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.47D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000012 -0.000357 0.000126 Rot= 1.000000 0.000105 0.000006 0.000050 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) = -655.455675540 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0043 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 0.000427372 0.000715617 -0.000635195 2 6 -0.000478237 -0.001456758 0.000680627 3 6 -0.000228304 0.001571388 0.000517804 4 6 0.000293225 -0.000831622 -0.000554417 5 6 -0.000003128 0.000000136 -0.000008452 6 6 -0.000005526 -0.000003989 0.000007034 7 6 0.000012074 0.000004231 -0.000000415 8 6 -0.000007184 0.000000175 -0.000005473 9 1 -0.000000013 0.000000962 0.000000658 10 1 -0.000002270 -0.000000485 -0.000000053 11 6 0.000000387 -0.000000495 0.000001064 12 8 0.000000868 0.000001338 -0.000000733 13 6 0.000000561 -0.000001653 0.000000107 14 1 0.000000223 -0.000000371 0.000000313 15 1 0.000000876 0.000000318 -0.000000067 16 1 -0.000000085 -0.000000364 0.000000612 17 1 -0.000000725 -0.000000715 0.000000714 18 1 -0.000001761 -0.000000550 -0.000001435 19 6 -0.000014014 0.000004354 -0.000000049 20 6 0.000006091 -0.000005632 -0.000011416 21 6 0.000005806 0.000000062 0.000008333 22 6 -0.000006002 0.000007221 -0.000001750 23 1 0.000001932 -0.000000919 0.000000531 24 1 -0.000000331 -0.000000287 -0.000000594 25 6 -0.000000777 -0.000000786 0.000000442 26 1 -0.000000494 0.000000284 -0.000000035 27 1 -0.000001021 0.000000848 -0.000000195 28 1 0.000000161 0.000000232 0.000000348 29 1 0.000000447 -0.000001830 0.000001422 30 1 -0.000000149 -0.000000709 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571388 RMS 0.000294163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000964640 RMS 0.000123318 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 8 out of 31 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= -5.69D-08 DEPred=-5.61D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.87D-02 DXMaxT set to 8.32D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00003 0.00141 0.00426 0.01067 0.01619 Eigenvalues --- 0.01746 0.01806 0.01949 0.02021 0.02095 Eigenvalues --- 0.02148 0.02155 0.02185 0.02204 0.02213 Eigenvalues --- 0.02260 0.02338 0.02377 0.02459 0.02591 Eigenvalues --- 0.02635 0.03557 0.06782 0.06881 0.07130 Eigenvalues --- 0.07152 0.12733 0.13364 0.14463 0.14890 Eigenvalues --- 0.15478 0.15635 0.15975 0.16000 0.16002 Eigenvalues --- 0.16006 0.16026 0.16040 0.16067 0.16223 Eigenvalues --- 0.17718 0.20319 0.20898 0.21991 0.22168 Eigenvalues --- 0.22921 0.22994 0.23559 0.24096 0.24914 Eigenvalues --- 0.25814 0.26986 0.30609 0.31044 0.31803 Eigenvalues --- 0.32860 0.33502 0.34217 0.34421 0.34461 Eigenvalues --- 0.34521 0.34818 0.35080 0.35363 0.35407 Eigenvalues --- 0.35587 0.35595 0.35686 0.35833 0.35924 Eigenvalues --- 0.36189 0.41076 0.42023 0.42857 0.42883 Eigenvalues --- 0.45004 0.45635 0.45810 0.46560 0.47875 Eigenvalues --- 0.48506 0.50415 0.894591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.59D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41284 0.41184 0.40680 0.40641 0.40580 D62 A39 A38 A49 A51 1 0.40540 -0.00701 0.00700 0.00504 -0.00487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.67482597D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00617 0.03250 -0.04132 0.00264 Iteration 1 RMS(Cart)= 0.00011044 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63837 -0.00001 0.00002 -0.00003 -0.00001 2.63836 R2 2.62726 0.00001 -0.00001 0.00002 0.00001 2.62727 R3 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R4 2.81833 -0.00000 -0.00000 -0.00000 -0.00000 2.81833 R5 2.63806 0.00000 -0.00000 0.00000 0.00000 2.63806 R6 2.63899 -0.00000 0.00002 -0.00001 0.00000 2.63899 R7 2.64541 -0.00001 -0.00000 -0.00001 -0.00001 2.64540 R8 2.62609 -0.00000 -0.00001 0.00000 -0.00001 2.62608 R9 2.04767 0.00000 -0.00000 0.00000 0.00000 2.04767 R10 2.64065 0.00001 0.00000 0.00001 0.00001 2.64066 R11 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04564 R12 2.64327 -0.00000 -0.00001 -0.00001 -0.00001 2.64326 R13 2.83001 0.00000 0.00002 -0.00001 0.00001 2.83002 R14 2.61824 0.00001 0.00001 0.00001 0.00001 2.61825 R15 2.04560 0.00000 -0.00000 0.00000 -0.00000 2.04560 R16 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R17 2.29816 -0.00000 -0.00000 0.00000 -0.00000 2.29816 R18 2.86518 0.00000 -0.00000 0.00000 0.00000 2.86518 R19 2.06565 -0.00000 -0.00000 0.00000 0.00000 2.06565 R20 2.05560 0.00000 0.00000 0.00000 0.00000 2.05560 R21 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R22 2.63746 -0.00001 0.00000 -0.00002 -0.00001 2.63745 R23 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R24 2.63712 0.00001 -0.00000 0.00002 0.00001 2.63713 R25 2.84961 0.00000 0.00000 0.00000 0.00001 2.84962 R26 2.62758 -0.00000 0.00000 -0.00001 -0.00001 2.62757 R27 2.05006 -0.00000 -0.00000 0.00000 -0.00000 2.05006 R28 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04845 R29 2.06289 -0.00000 0.00000 -0.00000 0.00000 2.06289 R30 2.06853 0.00000 0.00000 -0.00000 0.00000 2.06853 R31 2.06264 0.00000 -0.00000 0.00000 -0.00000 2.06264 A1 2.10776 -0.00000 0.00001 -0.00001 0.00000 2.10776 A2 2.08580 0.00000 -0.00000 0.00001 0.00000 2.08580 A3 2.08963 0.00000 -0.00001 0.00000 -0.00000 2.08963 A4 2.11073 -0.00000 -0.00001 0.00000 -0.00000 2.11073 A5 2.06339 0.00001 -0.00002 0.00002 0.00000 2.06339 A6 2.10895 -0.00000 0.00002 -0.00002 0.00000 2.10895 A7 2.10849 -0.00000 -0.00000 -0.00000 -0.00001 2.10849 A8 2.10667 0.00000 0.00002 -0.00001 0.00000 2.10667 A9 2.06789 0.00001 -0.00001 0.00002 0.00000 2.06789 A10 2.10776 -0.00000 0.00001 -0.00001 -0.00000 2.10776 A11 2.08379 -0.00000 -0.00001 -0.00000 -0.00001 2.08378 A12 2.09164 0.00000 0.00000 0.00001 0.00001 2.09165 A13 2.10567 0.00000 0.00000 0.00000 0.00000 2.10567 A14 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A15 2.10184 -0.00000 -0.00000 -0.00000 -0.00000 2.10183 A16 2.07020 -0.00000 -0.00000 -0.00000 -0.00000 2.07019 A17 2.14173 0.00000 0.00000 -0.00000 0.00000 2.14173 A18 2.07126 -0.00000 -0.00000 0.00001 0.00000 2.07126 A19 2.10629 0.00000 -0.00000 0.00001 0.00000 2.10629 A20 2.06613 0.00000 -0.00000 0.00001 0.00001 2.06614 A21 2.11077 -0.00000 0.00001 -0.00002 -0.00001 2.11075 A22 2.10855 -0.00000 0.00001 -0.00001 -0.00000 2.10855 A23 2.08171 0.00000 0.00000 0.00000 0.00000 2.08172 A24 2.09292 0.00000 -0.00001 0.00001 -0.00000 2.09292 A25 2.10604 0.00000 0.00000 -0.00000 0.00000 2.10604 A26 2.07634 0.00000 -0.00000 0.00001 0.00001 2.07635 A27 2.10081 -0.00000 0.00000 -0.00001 -0.00001 2.10080 A28 1.93639 -0.00000 -0.00000 -0.00000 -0.00001 1.93639 A29 1.89714 0.00000 0.00001 -0.00000 0.00001 1.89715 A30 1.93634 0.00000 -0.00000 0.00001 0.00000 1.93635 A31 1.90957 -0.00000 -0.00000 -0.00000 -0.00001 1.90956 A32 1.87462 0.00000 0.00000 -0.00000 0.00000 1.87462 A33 1.90955 -0.00000 0.00000 0.00000 0.00000 1.90955 A34 2.11574 -0.00000 0.00000 -0.00000 -0.00000 2.11574 A35 2.08179 -0.00000 0.00001 -0.00001 -0.00001 2.08178 A36 2.08566 0.00000 -0.00001 0.00002 0.00001 2.08567 A37 2.05597 -0.00000 -0.00000 -0.00000 -0.00001 2.05596 A38 2.11318 0.00000 -0.00000 0.00001 0.00001 2.11318 A39 2.11386 -0.00000 0.00001 -0.00001 -0.00000 2.11386 A40 2.11591 0.00000 -0.00000 0.00001 0.00001 2.11592 A41 2.08564 -0.00000 0.00000 -0.00001 -0.00001 2.08563 A42 2.08164 -0.00000 -0.00000 0.00000 0.00000 2.08164 A43 2.10758 -0.00000 0.00001 -0.00002 -0.00001 2.10757 A44 2.08594 0.00000 -0.00000 -0.00001 -0.00001 2.08593 A45 2.08964 0.00000 -0.00001 0.00002 0.00001 2.08966 A46 1.94449 0.00000 0.00000 0.00000 0.00001 1.94449 A47 1.93770 0.00000 -0.00001 0.00002 0.00001 1.93771 A48 1.94436 -0.00000 0.00000 -0.00001 -0.00001 1.94435 A49 1.87346 -0.00000 -0.00001 0.00001 -0.00000 1.87346 A50 1.88657 -0.00000 0.00001 -0.00001 -0.00000 1.88657 A51 1.87405 -0.00000 0.00001 -0.00001 -0.00000 1.87405 D1 3.13088 0.00019 -0.00003 -0.00001 -0.00004 3.13084 D2 0.00519 -0.00017 -0.00001 -0.00002 -0.00003 0.00516 D3 -0.01248 0.00022 -0.00000 0.00001 0.00000 -0.01247 D4 -3.13817 -0.00014 0.00001 0.00000 0.00002 -3.13815 D5 -0.00371 0.00007 0.00002 0.00002 0.00004 -0.00367 D6 3.13823 0.00005 0.00000 0.00005 0.00005 3.13828 D7 3.13965 0.00005 -0.00001 0.00000 -0.00001 3.13964 D8 -0.00160 0.00003 -0.00002 0.00003 0.00000 -0.00160 D9 1.46608 -0.00096 -0.00000 0.00000 -0.00000 1.46608 D10 -1.69343 -0.00059 -0.00000 0.00001 0.00000 -1.69343 D11 -1.69183 -0.00059 -0.00002 0.00000 -0.00001 -1.69184 D12 1.43185 -0.00022 -0.00002 0.00001 -0.00001 1.43184 D13 -0.00677 0.00017 0.00000 0.00002 0.00003 -0.00674 D14 -3.14100 0.00014 0.00001 -0.00003 -0.00002 -3.14102 D15 -3.13248 -0.00019 0.00002 0.00002 0.00004 -3.13244 D16 0.01647 -0.00022 0.00002 -0.00003 -0.00001 0.01647 D17 3.13075 0.00020 0.00001 0.00000 0.00001 3.13076 D18 -0.00952 0.00022 0.00002 -0.00002 0.00000 -0.00952 D19 0.00668 -0.00017 0.00001 -0.00001 0.00001 0.00668 D20 -3.13359 -0.00015 0.00002 -0.00003 -0.00000 -3.13360 D21 -3.13116 -0.00019 -0.00001 0.00001 0.00000 -3.13116 D22 0.01413 -0.00022 -0.00001 0.00000 -0.00001 0.01412 D23 -0.00707 0.00017 -0.00001 0.00002 0.00001 -0.00707 D24 3.13822 0.00015 -0.00002 0.00001 -0.00001 3.13821 D25 -0.00272 0.00007 -0.00001 -0.00001 -0.00003 -0.00275 D26 -3.14120 0.00005 0.00000 0.00001 0.00001 -3.14119 D27 3.13754 0.00005 -0.00003 0.00001 -0.00002 3.13752 D28 -0.00093 0.00003 -0.00001 0.00002 0.00002 -0.00092 D29 -0.00098 0.00003 0.00001 0.00002 0.00003 -0.00095 D30 -3.14126 -0.00000 -0.00000 0.00003 0.00002 -3.14124 D31 3.13745 0.00005 -0.00000 0.00000 -0.00000 3.13744 D32 -0.00283 0.00002 -0.00002 0.00001 -0.00001 -0.00285 D33 0.00058 -0.00003 -0.00001 -0.00001 -0.00002 0.00057 D34 -3.14108 -0.00005 0.00001 -0.00002 -0.00001 -3.14109 D35 3.14092 0.00000 0.00001 -0.00001 -0.00001 3.14091 D36 -0.00074 -0.00002 0.00002 -0.00003 -0.00000 -0.00074 D37 -3.14136 0.00002 -0.00003 0.00000 -0.00003 -3.14138 D38 0.00022 0.00002 -0.00003 0.00001 -0.00002 0.00021 D39 0.00155 -0.00002 -0.00005 0.00001 -0.00004 0.00151 D40 -3.14006 -0.00002 -0.00005 0.00002 -0.00003 -3.14008 D41 0.00351 -0.00007 0.00001 -0.00001 -0.00000 0.00351 D42 3.14138 -0.00005 0.00002 -0.00000 0.00001 3.14139 D43 -3.13801 -0.00005 -0.00001 0.00000 -0.00001 -3.13802 D44 -0.00015 -0.00002 -0.00000 0.00001 0.00001 -0.00014 D45 1.04064 0.00000 0.00004 0.00002 0.00005 1.04069 D46 3.14109 -0.00000 0.00003 0.00001 0.00004 3.14113 D47 -1.04170 0.00000 0.00004 0.00002 0.00005 -1.04165 D48 -2.10097 0.00000 0.00003 0.00003 0.00006 -2.10091 D49 -0.00051 -0.00000 0.00003 0.00002 0.00005 -0.00046 D50 2.09988 0.00000 0.00004 0.00002 0.00006 2.09994 D51 0.00356 0.00003 -0.00001 -0.00004 -0.00004 0.00352 D52 -3.11761 -0.00000 0.00002 -0.00001 0.00001 -3.11760 D53 -3.13838 0.00005 0.00000 -0.00006 -0.00006 -3.13843 D54 0.02364 0.00002 0.00004 -0.00004 -0.00000 0.02364 D55 -0.00516 -0.00003 0.00000 0.00004 0.00004 -0.00511 D56 3.13490 -0.00005 0.00000 0.00003 0.00003 3.13493 D57 3.11601 0.00000 -0.00003 0.00002 -0.00001 3.11599 D58 -0.02712 -0.00002 -0.00003 0.00001 -0.00002 -0.02715 D59 -0.55006 0.00001 -0.00040 -0.00003 -0.00043 -0.55048 D60 1.53706 0.00001 -0.00041 -0.00001 -0.00042 1.53664 D61 -2.65834 0.00001 -0.00041 -0.00002 -0.00043 -2.65877 D62 2.61264 -0.00001 -0.00036 -0.00001 -0.00037 2.61227 D63 -1.58343 -0.00001 -0.00038 0.00001 -0.00037 -1.58380 D64 0.50435 -0.00001 -0.00038 0.00001 -0.00037 0.50398 D65 0.00693 -0.00007 0.00000 -0.00004 -0.00003 0.00690 D66 3.14115 -0.00005 -0.00000 0.00001 0.00001 3.14116 D67 -3.13313 -0.00005 -0.00000 -0.00002 -0.00003 -3.13315 D68 0.00109 -0.00002 -0.00000 0.00002 0.00002 0.00111 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.548350D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3903 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4914 -DE/DX = 0.0 ! ! R5 R(2,22) 1.396 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3965 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3999 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3897 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3974 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3988 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4976 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3855 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2161 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3957 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5079 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3905 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.084 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0946 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.7656 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.5073 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.727 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.936 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.2236 -DE/DX = 0.0 ! ! A6 A(3,2,22) 120.834 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8079 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.7031 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.4813 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7656 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3922 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.8422 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6458 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.9275 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4264 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.6136 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7121 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.6743 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6815 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3803 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9381 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8111 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2733 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.9153 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6671 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9655 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3674 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9472 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6982 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9444 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4104 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4076 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.4091 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2228 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2775 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4997 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7981 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.076 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1153 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2329 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4981 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2689 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.7555 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.5155 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.7276 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4109 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0222 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4036 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3415 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.0926 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3754 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.3862 -DE/DX = 0.0002 ! ! D2 D(19,1,2,22) 0.2971 -DE/DX = -0.0002 ! ! D3 D(30,1,2,3) -0.7148 -DE/DX = 0.0002 ! ! D4 D(30,1,2,22) -179.8039 -DE/DX = -0.0001 ! ! D5 D(2,1,19,20) -0.2125 -DE/DX = 0.0001 ! ! D6 D(2,1,19,29) 179.8071 -DE/DX = 0.0001 ! ! D7 D(30,1,19,20) 179.8887 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -0.0917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 84.0 -DE/DX = -0.001 ! ! D10 D(1,2,3,8) -97.0264 -DE/DX = -0.0006 ! ! D11 D(22,2,3,4) -96.9348 -DE/DX = -0.0006 ! ! D12 D(22,2,3,8) 82.0389 -DE/DX = -0.0002 ! ! D13 D(1,2,22,21) -0.3878 -DE/DX = 0.0002 ! ! D14 D(1,2,22,23) -179.9662 -DE/DX = 0.0001 ! ! D15 D(3,2,22,21) -179.4778 -DE/DX = -0.0002 ! ! D16 D(3,2,22,23) 0.9438 -DE/DX = -0.0002 ! ! D17 D(2,3,4,5) 179.3785 -DE/DX = 0.0002 ! ! D18 D(2,3,4,18) -0.5457 -DE/DX = 0.0002 ! ! D19 D(8,3,4,5) 0.3825 -DE/DX = -0.0002 ! ! D20 D(8,3,4,18) -179.5417 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -179.4024 -DE/DX = -0.0002 ! ! D22 D(2,3,8,9) 0.8097 -DE/DX = -0.0002 ! ! D23 D(4,3,8,7) -0.4053 -DE/DX = 0.0002 ! ! D24 D(4,3,8,9) 179.8068 -DE/DX = 0.0001 ! ! D25 D(3,4,5,6) -0.156 -DE/DX = 0.0001 ! ! D26 D(3,4,5,17) -179.9773 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) 179.7678 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) -0.0535 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.056 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -179.9809 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.7625 -DE/DX = 0.0001 ! ! D32 D(17,5,6,11) -0.1623 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.0335 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.9704 -DE/DX = -0.0001 ! ! D35 D(11,6,7,8) 179.9614 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.0425 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.9865 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0129 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.0887 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.9119 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.2012 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) 179.9877 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.7949 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -0.0083 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.624 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9711 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.685 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3766 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0295 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3143 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.204 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.626 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.8157 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 1.3543 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.2955 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.6164 -DE/DX = -0.0001 ! ! D57 D(25,20,21,22) 178.5341 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.5541 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -31.5159 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 88.0672 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.3118 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.693 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -90.7239 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 28.8971 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.3971 -DE/DX = -0.0001 ! ! D66 D(20,21,22,23) 179.9745 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.5149 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0625 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03545261 RMS(Int)= 0.01317092 Iteration 2 RMS(Cart)= 0.00202801 RMS(Int)= 0.01315650 Iteration 3 RMS(Cart)= 0.00001885 RMS(Int)= 0.01315649 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.01315649 Iteration 1 RMS(Cart)= 0.02222342 RMS(Int)= 0.00778664 Iteration 2 RMS(Cart)= 0.01324215 RMS(Int)= 0.00867562 Iteration 3 RMS(Cart)= 0.00786486 RMS(Int)= 0.00988552 Iteration 4 RMS(Cart)= 0.00466276 RMS(Int)= 0.01076289 Iteration 5 RMS(Cart)= 0.00276154 RMS(Int)= 0.01132461 Iteration 6 RMS(Cart)= 0.00163458 RMS(Int)= 0.01166949 Iteration 7 RMS(Cart)= 0.00096719 RMS(Int)= 0.01187747 Iteration 8 RMS(Cart)= 0.00057218 RMS(Int)= 0.01200180 Iteration 9 RMS(Cart)= 0.00033846 RMS(Int)= 0.01207577 Iteration 10 RMS(Cart)= 0.00020019 RMS(Int)= 0.01211968 Iteration 11 RMS(Cart)= 0.00011840 RMS(Int)= 0.01214570 Iteration 12 RMS(Cart)= 0.00007003 RMS(Int)= 0.01216111 Iteration 13 RMS(Cart)= 0.00004142 RMS(Int)= 0.01217022 Iteration 14 RMS(Cart)= 0.00002450 RMS(Int)= 0.01217562 Iteration 15 RMS(Cart)= 0.00001449 RMS(Int)= 0.01217881 Iteration 16 RMS(Cart)= 0.00000857 RMS(Int)= 0.01218070 Iteration 17 RMS(Cart)= 0.00000507 RMS(Int)= 0.01218181 Iteration 18 RMS(Cart)= 0.00000300 RMS(Int)= 0.01218248 Iteration 19 RMS(Cart)= 0.00000177 RMS(Int)= 0.01218287 Iteration 20 RMS(Cart)= 0.00000105 RMS(Int)= 0.01218310 Iteration 21 RMS(Cart)= 0.00000062 RMS(Int)= 0.01218323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255798 -0.959055 0.280469 2 6 0 0.056020 -0.043230 1.288459 3 6 0 1.336676 -0.144131 2.046177 4 6 0 2.450335 0.612617 1.672784 5 6 0 3.624484 0.567347 2.414783 6 6 0 3.710038 -0.220827 3.565099 7 6 0 2.586592 -0.955322 3.957728 8 6 0 1.416677 -0.908382 3.216886 9 1 0 0.550974 -1.475457 3.538689 10 1 0 2.652771 -1.556182 4.855774 11 6 0 4.950704 -0.303035 4.399862 12 8 0 4.982537 -0.999059 5.396734 13 6 0 6.170304 0.496124 3.983445 14 1 0 5.945180 1.565461 3.952854 15 1 0 6.967540 0.315037 4.701019 16 1 0 6.506790 0.203993 2.985125 17 1 0 4.471397 1.159369 2.091532 18 1 0 2.395065 1.239242 0.790326 19 6 0 -1.476729 -0.902159 -0.382216 20 6 0 -2.437089 0.053556 -0.048126 21 6 0 -2.132870 0.950298 0.976822 22 6 0 -0.914033 0.896441 1.643957 23 1 0 -0.707776 1.599666 2.442983 24 1 0 -2.860890 1.702381 1.262367 25 6 0 -3.772395 0.093030 -0.747790 26 1 0 -3.689766 -0.242821 -1.783491 27 1 0 -4.496383 -0.560107 -0.249666 28 1 0 -4.190783 1.101335 -0.750534 29 1 0 -1.686788 -1.618288 -1.170103 30 1 0 0.467524 -1.719529 0.008298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397143 0.000000 3 C 2.513523 1.491441 0.000000 4 C 3.425179 2.512088 1.397257 0.000000 5 C 4.684206 3.791483 2.424074 1.389689 0.000000 6 C 5.202079 4.308883 2.818839 2.421226 1.397055 7 C 4.647734 3.789552 2.423706 2.774521 2.403418 8 C 3.379687 2.513704 1.400371 2.401278 2.774086 9 H 3.396108 2.712893 2.148801 3.383670 3.857806 10 H 5.454334 4.664535 3.408788 3.856954 3.378171 11 C 6.671389 5.805709 4.315818 3.811459 2.541056 12 O 7.322426 6.485531 5.024882 4.783028 3.631800 13 C 7.558067 6.703605 5.246608 4.380741 2.991150 14 H 7.636211 6.661012 5.272232 4.280253 2.957621 15 H 8.563947 7.716413 6.242248 5.446458 4.057902 16 H 7.375666 6.674746 5.266203 4.282994 2.960576 17 H 5.487627 4.646151 3.395239 2.135177 1.082702 18 H 3.481313 2.713669 2.147340 1.083718 2.145174 19 C 1.390346 2.424507 3.793013 4.683952 6.000419 20 C 2.427217 2.830445 4.320473 5.211621 6.562969 21 C 2.766575 2.423934 3.791971 4.648028 5.946554 22 C 2.394835 1.396554 2.512023 3.376443 4.615259 23 H 3.380504 2.148352 2.716259 3.397225 4.453644 24 H 3.851476 3.399442 4.652260 5.437384 6.684044 25 C 3.811909 4.338391 5.827958 6.697128 8.058576 26 H 4.070019 4.848466 6.319906 7.097778 8.472315 27 H 4.292174 4.832946 6.282397 7.302601 8.620842 28 H 4.559855 4.847975 6.318669 7.086308 8.448832 29 H 2.141607 3.400399 4.653916 5.493153 6.770378 30 H 1.084247 2.148982 2.718502 3.484387 4.581196 6 7 8 9 10 6 C 0.000000 7 C 1.398489 0.000000 8 C 2.419398 1.385551 0.000000 9 H 3.399188 2.142399 1.083777 0.000000 10 H 2.137015 1.082543 2.152563 2.481689 0.000000 11 C 1.497612 2.491985 3.775609 4.633985 2.656827 12 O 2.362158 2.795211 4.180349 4.828875 2.455775 13 C 2.596525 3.866568 5.015697 5.971751 4.164848 14 H 2.887392 4.199343 5.212378 6.206139 4.626000 15 H 3.491244 4.621580 5.874648 6.762337 4.705597 16 H 2.887675 4.202133 5.215395 6.212787 4.631523 17 H 2.157778 3.392211 3.856595 4.940271 4.280497 18 H 3.400046 3.858138 3.384926 4.280625 4.940514 19 C 6.553477 5.945463 4.617941 4.451264 6.702020 20 C 7.135674 6.504004 5.141706 4.912397 7.248874 21 C 6.496944 5.898348 4.590410 4.432885 6.650645 22 C 5.130410 4.586604 3.341213 3.370779 5.390104 23 H 4.908198 4.435682 3.376763 3.498771 5.203289 24 H 7.223462 6.633507 5.379016 5.188556 7.343791 25 C 8.642124 7.979828 6.606659 6.286936 8.683466 26 H 9.130443 8.535920 7.177918 6.915842 9.275373 27 H 9.056096 8.247842 6.863130 6.376936 8.841272 28 H 9.099218 8.504727 7.157024 6.893588 9.237279 29 H 7.314422 6.707902 5.420437 5.215429 7.426091 30 H 5.040916 4.546697 3.442947 3.539801 5.319775 11 12 13 14 15 11 C 0.000000 12 O 1.216231 0.000000 13 C 1.516404 2.375658 0.000000 14 H 2.163348 3.096488 1.093205 0.000000 15 H 2.130807 2.480143 1.087792 1.780037 0.000000 16 H 2.163322 3.096214 1.093255 1.762243 1.780145 17 H 2.774301 3.980507 2.627834 2.408623 3.708511 18 H 4.683872 5.737944 5.000066 4.765639 6.087299 19 C 8.033625 8.667628 8.915790 8.942411 9.931090 20 C 8.630831 9.263118 9.515075 9.410426 10.538966 21 C 7.966497 8.600270 8.842441 8.630763 9.853460 22 C 6.590061 7.241947 7.471365 7.268246 8.473657 23 H 6.282359 6.917924 7.134340 6.822221 8.103053 24 H 8.653703 9.268771 9.509037 9.208927 10.504623 25 C 10.136451 10.751589 11.018363 10.894740 12.045124 26 H 10.625215 11.284342 11.446597 11.358156 12.487524 27 H 10.532410 11.041940 11.524455 11.454494 12.517855 28 H 10.586105 11.240568 11.407408 11.183694 12.443708 29 H 8.764172 9.380122 9.631391 9.727686 10.635094 30 H 6.433598 7.066800 7.296068 7.507022 8.271112 16 17 18 19 20 16 H 0.000000 17 H 2.419520 0.000000 18 H 4.774429 2.451667 0.000000 19 C 8.734938 6.763840 4.577253 0.000000 20 C 9.445433 7.316292 5.045647 1.395456 0.000000 21 C 8.901347 6.700943 4.540976 2.389373 1.395426 22 C 7.572770 5.410390 3.434578 2.767122 2.427611 23 H 7.368296 5.209722 3.533949 3.851256 3.403910 24 H 9.641914 7.398974 5.297394 3.377008 2.148401 25 C 10.936572 8.784016 6.458882 2.528661 1.508022 26 H 11.265394 9.142567 6.770983 2.701079 2.160678 27 H 11.494239 9.426499 7.198006 3.041854 2.158216 28 H 11.366549 9.116692 6.765106 3.393484 2.160246 29 H 9.365968 7.501792 5.354464 1.085233 2.148685 30 H 7.002440 5.353402 3.616809 2.144928 3.403497 21 22 23 24 25 21 C 0.000000 22 C 1.390515 0.000000 23 H 2.145274 1.084210 0.000000 24 H 1.084978 2.141355 2.457704 0.000000 25 C 2.529276 3.812630 4.673636 2.731590 0.000000 26 H 3.386264 4.555217 5.490911 3.707843 1.091925 27 H 3.061338 4.305876 5.125283 3.174891 1.094931 28 H 2.691018 4.063577 4.751655 2.486291 1.091667 29 H 3.377264 3.852265 4.936404 4.280452 2.730698 30 H 3.850722 3.380440 4.280896 4.935636 4.672681 26 27 28 29 30 26 H 0.000000 27 H 1.761795 0.000000 28 H 1.767703 1.762002 0.000000 29 H 2.506008 3.140187 3.720535 0.000000 30 H 4.761747 5.104035 5.498447 2.457629 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2309172 0.1970512 0.1936187 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4089561888 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.12D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.58D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.010094 -0.000237 -0.023853 Rot= 0.999999 -0.001586 0.000154 0.000036 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) = -655.454902635 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0043 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 0.001410311 0.001701695 -0.001468997 2 6 -0.003894701 -0.007984375 0.003088614 3 6 -0.000256643 0.008954809 0.003900605 4 6 0.000507332 -0.002122908 -0.001781104 5 6 0.000103073 0.000248804 -0.000127754 6 6 0.000068414 0.000028614 0.000046631 7 6 -0.000091825 -0.000117323 -0.000077152 8 6 0.000233425 -0.002696626 -0.001893358 9 1 0.000051562 -0.000058198 -0.000037739 10 1 -0.000101692 0.000125280 0.000040533 11 6 0.000078683 -0.000039426 0.000121599 12 8 0.000005704 0.000105763 -0.000172455 13 6 -0.000056244 -0.000029556 -0.000041767 14 1 0.000009419 -0.000072525 -0.000002007 15 1 -0.000008439 -0.000003882 -0.000003461 16 1 -0.000049923 0.000025723 0.000090296 17 1 -0.000113668 -0.000052380 0.000029758 18 1 0.000095159 -0.000247168 -0.000116664 19 6 0.000057466 -0.000223667 -0.000088990 20 6 -0.000084656 -0.000047752 0.000030909 21 6 0.000089131 -0.000031043 -0.000002826 22 6 0.001813468 0.002209451 -0.001524796 23 1 0.000003242 0.000001658 -0.000135618 24 1 0.000034595 -0.000139176 0.000091504 25 6 -0.000120691 -0.000029407 -0.000069878 26 1 -0.000017735 0.000084989 0.000192586 27 1 0.000129990 0.000121036 -0.000083273 28 1 0.000023239 -0.000116280 -0.000029488 29 1 0.000054172 0.000153710 0.000165863 30 1 0.000027834 0.000250162 -0.000141573 ------------------------------------------------------------------- Cartesian Forces: Max 0.008954809 RMS 0.001567174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002108302 RMS 0.000453357 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 9 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00003 0.00141 0.00426 0.01070 0.01619 Eigenvalues --- 0.01746 0.01811 0.01950 0.02022 0.02098 Eigenvalues --- 0.02149 0.02156 0.02185 0.02205 0.02213 Eigenvalues --- 0.02261 0.02340 0.02377 0.02460 0.02598 Eigenvalues --- 0.02636 0.03557 0.06782 0.06882 0.07131 Eigenvalues --- 0.07152 0.12732 0.13362 0.14461 0.14890 Eigenvalues --- 0.15478 0.15633 0.15973 0.16000 0.16001 Eigenvalues --- 0.16006 0.16026 0.16039 0.16066 0.16216 Eigenvalues --- 0.17696 0.20317 0.20838 0.21982 0.22160 Eigenvalues --- 0.22915 0.22981 0.23534 0.24074 0.24841 Eigenvalues --- 0.25793 0.26986 0.30612 0.31043 0.31804 Eigenvalues --- 0.32853 0.33501 0.34217 0.34421 0.34461 Eigenvalues --- 0.34521 0.34818 0.35080 0.35363 0.35407 Eigenvalues --- 0.35587 0.35595 0.35686 0.35833 0.35924 Eigenvalues --- 0.36189 0.41070 0.42023 0.42848 0.42873 Eigenvalues --- 0.44996 0.45633 0.45807 0.46557 0.47873 Eigenvalues --- 0.48489 0.50396 0.894581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34150349D-03 EMin= 2.58602655D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07604087 RMS(Int)= 0.00159212 Iteration 2 RMS(Cart)= 0.00384240 RMS(Int)= 0.00029938 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00029937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029937 Iteration 1 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00001017 Iteration 4 RMS(Cart)= 0.00000481 RMS(Int)= 0.00001108 Iteration 5 RMS(Cart)= 0.00000285 RMS(Int)= 0.00001165 Iteration 6 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001201 Iteration 7 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64022 -0.00057 0.00000 -0.00225 -0.00212 2.63810 R2 2.62737 -0.00011 0.00000 -0.00024 -0.00023 2.62714 R3 2.04893 -0.00012 0.00000 -0.00050 -0.00050 2.04843 R4 2.81842 0.00012 0.00000 0.00232 0.00232 2.82073 R5 2.63910 -0.00044 0.00000 -0.00222 -0.00209 2.63701 R6 2.64043 -0.00039 0.00000 -0.00220 -0.00207 2.63836 R7 2.64632 -0.00033 0.00000 -0.00172 -0.00159 2.64473 R8 2.62613 -0.00006 0.00000 0.00035 0.00035 2.62648 R9 2.04793 -0.00005 0.00000 -0.00032 -0.00032 2.04761 R10 2.64005 0.00022 0.00000 0.00052 0.00038 2.64044 R11 2.04601 -0.00013 0.00000 -0.00042 -0.00042 2.04559 R12 2.64276 0.00025 0.00000 0.00055 0.00041 2.64317 R13 2.83008 -0.00002 0.00000 0.00061 0.00061 2.83069 R14 2.61831 -0.00013 0.00000 0.00026 0.00026 2.61857 R15 2.04571 -0.00004 0.00000 -0.00015 -0.00015 2.04556 R16 2.04804 -0.00002 0.00000 -0.00012 -0.00012 2.04792 R17 2.29834 -0.00020 0.00000 -0.00034 -0.00034 2.29801 R18 2.86559 -0.00014 0.00000 -0.00044 -0.00044 2.86514 R19 2.06586 -0.00007 0.00000 -0.00027 -0.00027 2.06558 R20 2.05563 -0.00001 0.00000 0.00002 0.00002 2.05565 R21 2.06595 -0.00011 0.00000 -0.00031 -0.00031 2.06564 R22 2.63703 0.00013 0.00000 0.00078 0.00065 2.63768 R23 2.05079 -0.00023 0.00000 -0.00065 -0.00065 2.05014 R24 2.63697 0.00007 0.00000 -0.00027 -0.00040 2.63657 R25 2.84975 -0.00002 0.00000 -0.00008 -0.00008 2.84967 R26 2.62769 -0.00015 0.00000 0.00062 0.00061 2.62830 R27 2.05031 -0.00010 0.00000 -0.00031 -0.00031 2.05000 R28 2.04886 -0.00010 0.00000 -0.00037 -0.00037 2.04849 R29 2.06344 -0.00021 0.00000 -0.00048 -0.00048 2.06296 R30 2.06912 -0.00020 0.00000 -0.00059 -0.00059 2.06853 R31 2.06295 -0.00012 0.00000 -0.00038 -0.00038 2.06257 A1 2.10952 -0.00022 0.00000 -0.00243 -0.00220 2.10732 A2 2.08515 0.00010 0.00000 0.00100 0.00088 2.08603 A3 2.08850 0.00012 0.00000 0.00144 0.00133 2.08983 A4 2.11044 0.00030 0.00000 0.00138 -0.00024 2.11020 A5 2.05972 0.00064 0.00000 0.00537 0.00429 2.06401 A6 2.10904 -0.00078 0.00000 0.00154 -0.00007 2.10897 A7 2.10829 0.00022 0.00000 0.00130 -0.00032 2.10797 A8 2.10680 -0.00074 0.00000 0.00143 -0.00019 2.10661 A9 2.06400 0.00070 0.00000 0.00567 0.00461 2.06861 A10 2.10957 -0.00024 0.00000 -0.00252 -0.00230 2.10728 A11 2.08302 0.00012 0.00000 0.00113 0.00101 2.08403 A12 2.09059 0.00012 0.00000 0.00140 0.00129 2.09188 A13 2.10569 -0.00014 0.00000 0.00006 -0.00000 2.10569 A14 2.07565 0.00005 0.00000 -0.00004 -0.00003 2.07562 A15 2.10182 0.00009 0.00000 0.00005 0.00006 2.10187 A16 2.06949 0.00008 0.00000 0.00111 0.00091 2.07040 A17 2.14201 -0.00003 0.00000 -0.00034 -0.00026 2.14175 A18 2.07166 -0.00006 0.00000 -0.00070 -0.00062 2.07104 A19 2.10644 -0.00002 0.00000 -0.00038 -0.00043 2.10601 A20 2.06611 0.00007 0.00000 -0.00022 -0.00020 2.06591 A21 2.11062 -0.00005 0.00000 0.00062 0.00064 2.11127 A22 2.11032 -0.00034 0.00000 -0.00213 -0.00193 2.10839 A23 2.08077 0.00019 0.00000 0.00135 0.00121 2.08198 A24 2.09206 0.00015 0.00000 0.00088 0.00074 2.09280 A25 2.10594 0.00001 0.00000 0.00008 0.00008 2.10602 A26 2.07635 0.00000 0.00000 0.00017 0.00017 2.07652 A27 2.10090 -0.00001 0.00000 -0.00025 -0.00025 2.10065 A28 1.93645 -0.00000 0.00000 -0.00002 -0.00002 1.93644 A29 1.89712 -0.00000 0.00000 0.00017 0.00017 1.89729 A30 1.93636 -0.00002 0.00000 -0.00022 -0.00022 1.93614 A31 1.90946 0.00001 0.00000 0.00024 0.00024 1.90970 A32 1.87466 0.00000 0.00000 -0.00004 -0.00004 1.87462 A33 1.90956 0.00001 0.00000 -0.00014 -0.00014 1.90942 A34 2.11561 -0.00008 0.00000 0.00033 0.00027 2.11588 A35 2.08175 0.00003 0.00000 0.00030 0.00031 2.08206 A36 2.08581 0.00005 0.00000 -0.00059 -0.00058 2.08523 A37 2.05549 0.00001 0.00000 0.00066 0.00047 2.05596 A38 2.11324 0.00004 0.00000 -0.00048 -0.00039 2.11286 A39 2.11414 -0.00004 0.00000 -0.00004 0.00005 2.11419 A40 2.11601 0.00001 0.00000 -0.00018 -0.00024 2.11578 A41 2.08573 0.00003 0.00000 0.00005 0.00008 2.08581 A42 2.08144 -0.00004 0.00000 0.00014 0.00017 2.08160 A43 2.10921 -0.00031 0.00000 -0.00200 -0.00181 2.10741 A44 2.08503 0.00017 0.00000 0.00148 0.00135 2.08638 A45 2.08887 0.00014 0.00000 0.00066 0.00053 2.08939 A46 1.94444 -0.00000 0.00000 -0.00011 -0.00011 1.94433 A47 1.93778 -0.00001 0.00000 0.00002 0.00002 1.93780 A48 1.94411 0.00005 0.00000 0.00036 0.00036 1.94447 A49 1.87347 0.00001 0.00000 -0.00026 -0.00026 1.87322 A50 1.88673 -0.00003 0.00000 -0.00021 -0.00021 1.88652 A51 1.87411 -0.00001 0.00000 0.00018 0.00018 1.87430 D1 3.08844 0.00088 0.00000 0.05362 0.05368 -3.14106 D2 0.04180 -0.00100 0.00000 -0.04514 -0.04521 -0.00341 D3 -0.06006 0.00096 0.00000 0.05637 0.05642 -0.00364 D4 -3.10670 -0.00092 0.00000 -0.04238 -0.04248 3.13401 D5 -0.01946 0.00040 0.00000 0.01797 0.01793 -0.00153 D6 3.12760 0.00027 0.00000 0.00876 0.00873 3.13634 D7 3.12905 0.00032 0.00000 0.01522 0.01519 -3.13894 D8 -0.00707 0.00019 0.00000 0.00601 0.00599 -0.00108 D9 1.67551 -0.00204 0.00000 0.00000 0.00001 1.67552 D10 -1.56502 0.00009 0.00000 0.10127 0.10119 -1.46384 D11 -1.56372 -0.00003 0.00000 0.10176 0.10169 -1.46203 D12 1.47893 0.00211 0.00000 0.20303 0.20287 1.68180 D13 -0.04337 0.00105 0.00000 0.04765 0.04773 0.00437 D14 3.11072 0.00083 0.00000 0.03469 0.03479 -3.13768 D15 -3.09009 -0.00090 0.00000 -0.05101 -0.05108 -3.14117 D16 0.06400 -0.00111 0.00000 -0.06397 -0.06403 -0.00003 D17 3.08836 0.00095 0.00000 0.05345 0.05352 -3.14130 D18 -0.05701 0.00104 0.00000 0.05586 0.05591 -0.00110 D19 0.04334 -0.00106 0.00000 -0.04516 -0.04524 -0.00190 D20 -3.10203 -0.00097 0.00000 -0.04275 -0.04285 3.13831 D21 -3.08896 -0.00098 0.00000 -0.05239 -0.05246 -3.14142 D22 0.06151 -0.00119 0.00000 -0.06514 -0.06519 -0.00368 D23 -0.04385 0.00108 0.00000 0.04613 0.04622 0.00237 D24 3.10662 0.00087 0.00000 0.03338 0.03348 3.14010 D25 -0.01830 0.00044 0.00000 0.01862 0.01858 0.00028 D26 3.13147 0.00030 0.00000 0.00913 0.00910 3.14057 D27 3.12709 0.00035 0.00000 0.01620 0.01617 -3.13992 D28 -0.00632 0.00021 0.00000 0.00671 0.00669 0.00037 D29 -0.00728 0.00021 0.00000 0.00820 0.00818 0.00090 D30 -3.14040 -0.00001 0.00000 -0.00113 -0.00112 -3.14153 D31 3.12601 0.00035 0.00000 0.01783 0.01780 -3.13937 D32 -0.00711 0.00013 0.00000 0.00851 0.00850 0.00139 D33 0.00679 -0.00019 0.00000 -0.00725 -0.00723 -0.00044 D34 -3.12966 -0.00027 0.00000 -0.01061 -0.01058 -3.14024 D35 3.14026 0.00002 0.00000 0.00169 0.00169 -3.14123 D36 0.00381 -0.00006 0.00000 -0.00167 -0.00166 0.00216 D37 3.13821 0.00012 0.00000 0.00439 0.00438 -3.14060 D38 -0.00339 0.00011 0.00000 0.00452 0.00450 0.00112 D39 0.00510 -0.00010 0.00000 -0.00495 -0.00494 0.00016 D40 -3.13650 -0.00011 0.00000 -0.00482 -0.00481 -3.14131 D41 0.01925 -0.00048 0.00000 -0.02051 -0.02046 -0.00121 D42 -3.13128 -0.00027 0.00000 -0.00767 -0.00764 -3.13892 D43 -3.12762 -0.00040 0.00000 -0.01706 -0.01703 3.13854 D44 0.00504 -0.00019 0.00000 -0.00422 -0.00421 0.00083 D45 1.04080 0.00000 0.00000 -0.00102 -0.00102 1.03978 D46 3.14113 0.00001 0.00000 -0.00061 -0.00061 3.14052 D47 -1.04164 0.00001 0.00000 -0.00081 -0.00081 -1.04246 D48 -2.10080 -0.00001 0.00000 -0.00089 -0.00089 -2.10169 D49 -0.00046 -0.00000 0.00000 -0.00049 -0.00049 -0.00095 D50 2.09995 0.00000 0.00000 -0.00069 -0.00069 2.09926 D51 -0.00246 0.00020 0.00000 0.00789 0.00788 0.00542 D52 -3.11747 0.00002 0.00000 0.00143 0.00143 -3.11604 D53 3.13365 0.00033 0.00000 0.01713 0.01710 -3.13243 D54 0.01863 0.00015 0.00000 0.01067 0.01065 0.02929 D55 0.00087 -0.00016 0.00000 -0.00535 -0.00533 -0.00446 D56 -3.13715 -0.00025 0.00000 -0.00968 -0.00965 3.13638 D57 3.11587 0.00002 0.00000 0.00111 0.00111 3.11699 D58 -0.02214 -0.00007 0.00000 -0.00322 -0.00321 -0.02535 D59 -0.55363 0.00009 0.00000 0.00074 0.00073 -0.55290 D60 1.53352 0.00009 0.00000 0.00035 0.00034 1.53387 D61 -2.66192 0.00010 0.00000 0.00084 0.00083 -2.66110 D62 2.61543 -0.00010 0.00000 -0.00595 -0.00594 2.60949 D63 -1.58060 -0.00010 0.00000 -0.00634 -0.00633 -1.58693 D64 0.50714 -0.00009 0.00000 -0.00586 -0.00585 0.50130 D65 0.02267 -0.00049 0.00000 -0.02313 -0.02308 -0.00041 D66 -3.13145 -0.00027 0.00000 -0.01013 -0.01010 -3.14155 D67 -3.12249 -0.00040 0.00000 -0.01880 -0.01877 -3.14126 D68 0.00658 -0.00018 0.00000 -0.00581 -0.00579 0.00079 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.276298 0.001800 NO RMS Displacement 0.077909 0.001200 NO Predicted change in Energy=-7.438916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283643 -0.994106 0.380128 2 6 0 0.008051 -0.056934 1.372852 3 6 0 1.292667 -0.117389 2.130591 4 6 0 2.387313 0.658236 1.744037 5 6 0 3.583186 0.601043 2.449987 6 6 0 3.714640 -0.234897 3.561857 7 6 0 2.618586 -1.013100 3.948443 8 6 0 1.427097 -0.955472 3.243348 9 1 0 0.584818 -1.561922 3.555143 10 1 0 2.724600 -1.658254 4.811152 11 6 0 4.981001 -0.332676 4.355951 12 8 0 5.054634 -1.073836 5.317222 13 6 0 6.173410 0.507999 3.943403 14 1 0 5.928463 1.572947 3.969219 15 1 0 6.994412 0.309033 4.628734 16 1 0 6.485696 0.268896 2.923523 17 1 0 4.413450 1.214346 2.123973 18 1 0 2.300008 1.309852 0.882730 19 6 0 -1.480903 -0.934196 -0.323932 20 6 0 -2.426077 0.058720 -0.061199 21 6 0 -2.127533 0.995685 0.928544 22 6 0 -0.930921 0.941409 1.635374 23 1 0 -0.724124 1.682056 2.399422 24 1 0 -2.840288 1.782360 1.152027 25 6 0 -3.737476 0.100694 -0.804485 26 1 0 -3.631447 -0.282015 -1.821363 27 1 0 -4.493135 -0.511989 -0.302700 28 1 0 -4.129210 1.117686 -0.864245 29 1 0 -1.681330 -1.671636 -1.093995 30 1 0 0.434361 -1.774228 0.154509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396022 0.000000 3 C 2.513465 1.492668 0.000000 4 C 3.424104 2.511997 1.396162 0.000000 5 C 4.667032 3.791403 2.421701 1.389873 0.000000 6 C 5.165856 4.308389 2.815722 2.421560 1.397259 7 C 4.599584 3.789831 2.421766 2.776015 2.404429 8 C 3.335589 2.513925 1.399530 2.402915 2.775046 9 H 3.340264 2.712940 2.148738 3.384995 3.858756 10 H 5.396721 4.665380 3.407361 3.858378 3.378860 11 C 6.630319 5.805613 4.313048 3.811983 2.541341 12 O 7.271758 6.485380 5.022132 4.783548 3.631999 13 C 7.526406 6.703620 5.243954 4.381131 2.991355 14 H 7.619817 6.667002 5.265776 4.281107 2.958545 15 H 8.527539 7.716472 6.239588 5.446906 4.058161 16 H 7.340843 6.668630 5.267401 4.282466 2.959581 17 H 5.475486 4.646275 3.393060 2.135145 1.082481 18 H 3.498012 2.713188 2.146837 1.083547 2.145984 19 C 1.390223 2.421910 3.792696 4.666415 5.974661 20 C 2.427598 2.827518 4.320186 5.175617 6.535396 21 C 2.767663 2.422011 3.792310 4.600297 5.923077 22 C 2.396003 1.395448 2.512098 3.332068 4.599631 23 H 3.381333 2.148025 2.716195 3.340476 4.441178 24 H 3.852405 3.397765 4.652735 5.379772 6.658921 25 C 3.811936 4.335276 5.827912 6.657241 8.027081 26 H 4.069573 4.847640 6.316006 7.058443 8.430608 27 H 4.291679 4.824441 6.289047 7.273178 8.604829 28 H 4.560320 4.847811 6.315948 7.034153 8.410238 29 H 2.141404 3.398030 4.653847 5.480564 6.740920 30 H 1.083985 2.148301 2.717849 3.501071 4.563576 6 7 8 9 10 6 C 0.000000 7 C 1.398708 0.000000 8 C 2.419407 1.385686 0.000000 9 H 3.399533 2.142919 1.083712 0.000000 10 H 2.137022 1.082465 2.153004 2.483043 0.000000 11 C 1.497937 2.491996 3.775711 4.634518 2.656259 12 O 2.362352 2.794920 4.180190 4.829328 2.454937 13 C 2.596732 3.866593 5.015905 5.972242 4.164125 14 H 2.887085 4.200400 5.213645 6.209139 4.627554 15 H 3.491560 4.621546 5.874799 6.762837 4.704763 16 H 2.887910 4.201013 5.214478 6.210571 4.628488 17 H 2.157812 3.392896 3.857385 4.941087 4.280769 18 H 3.400758 3.859559 3.386175 4.281443 4.941906 19 C 6.525492 5.921590 4.602434 4.439422 6.676795 20 C 7.135906 6.532583 5.176443 4.976936 7.295016 21 C 6.525309 5.973328 4.669125 4.560397 6.757309 22 C 5.164908 4.665769 3.426951 3.499949 5.496058 23 H 4.972785 4.564761 3.506639 3.684075 5.372877 24 H 7.269367 6.740463 5.484517 5.356355 7.496332 25 C 8.643587 8.014386 6.646296 6.360258 8.740006 26 H 9.107485 8.537450 7.189834 6.951394 9.288898 27 H 9.076296 8.300597 6.915221 6.463043 8.919703 28 H 9.107462 8.557743 7.214074 6.995238 9.321517 29 H 7.270328 6.659514 5.384027 5.173195 7.367710 30 H 4.973911 4.443432 3.346163 3.410575 5.190661 11 12 13 14 15 11 C 0.000000 12 O 1.216052 0.000000 13 C 1.516169 2.375130 0.000000 14 H 2.163018 3.096151 1.093060 0.000000 15 H 2.130734 2.479734 1.087801 1.780080 0.000000 16 H 2.162833 3.095265 1.093091 1.761970 1.779930 17 H 2.774368 3.980419 2.628062 2.414289 3.708744 18 H 4.684963 5.738872 5.001392 4.770882 6.088646 19 C 8.001208 8.634545 8.881361 8.922758 9.894720 20 C 8.633029 9.282841 9.496833 9.398696 10.526335 21 C 8.002681 8.667580 8.844934 8.630064 9.867765 22 C 6.631414 7.310547 7.482403 7.273021 8.495353 23 H 6.358899 7.035805 7.165072 6.836160 8.150511 24 H 8.712695 9.372113 9.521687 9.212569 10.534681 25 C 10.140500 10.777570 10.996999 10.880540 12.030657 26 H 10.598869 11.270953 11.401397 11.329766 12.444355 27 H 10.559092 11.093200 11.525838 11.454517 12.528242 28 H 10.599525 11.285225 11.385481 11.168099 12.432285 29 H 8.710991 9.318491 9.582438 9.699093 10.580226 30 H 6.356266 6.963554 7.245754 7.479355 8.209320 16 17 18 19 20 16 H 0.000000 17 H 2.413992 0.000000 18 H 4.771625 2.452844 0.000000 19 C 8.686777 6.734380 4.559284 0.000000 20 C 9.400661 7.272522 4.979178 1.395802 0.000000 21 C 8.871069 6.652918 4.438910 2.389826 1.395214 22 C 7.557632 5.373596 3.337833 2.767536 2.427548 23 H 7.365677 5.166168 3.403567 3.851512 3.403897 24 H 9.612635 7.340575 5.168987 3.377286 2.148121 25 C 10.882995 8.732336 6.384354 2.528646 1.507980 26 H 11.188119 9.084335 6.710314 2.700459 2.160370 27 H 11.469656 9.391285 7.132401 3.041751 2.157953 28 H 11.302383 9.050737 6.665111 3.393478 2.160314 29 H 9.306257 7.471984 5.352361 1.084890 2.148359 30 H 6.961354 5.351963 3.677294 2.145412 3.404164 21 22 23 24 25 21 C 0.000000 22 C 1.390839 0.000000 23 H 2.145727 1.084017 0.000000 24 H 1.084814 2.141613 2.458496 0.000000 25 C 2.529094 3.812671 4.673972 2.731463 0.000000 26 H 3.384711 4.553969 5.488636 3.705217 1.091673 27 H 3.063514 4.307884 5.130374 3.179964 1.094618 28 H 2.689924 4.063031 4.750226 2.483640 1.091467 29 H 3.377035 3.852346 4.936340 4.279941 2.729965 30 H 3.851603 3.381071 4.281077 4.936364 4.673246 26 27 28 29 30 26 H 0.000000 27 H 1.761174 0.000000 28 H 1.767203 1.761708 0.000000 29 H 2.502612 3.142798 3.718229 0.000000 30 H 4.760416 5.107103 5.497928 2.458747 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2333263 0.1972475 0.1933866 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4852321511 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.17D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.56D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.014551 0.014082 0.020014 Rot= 0.999992 -0.003488 -0.001659 -0.000834 Ang= -0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.455659313 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0043 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 -0.000321742 -0.000457785 0.000357416 2 6 0.000892643 0.000156864 0.000298775 3 6 -0.000691839 -0.000270213 -0.000639978 4 6 0.000099783 0.000486965 0.000410907 5 6 -0.000124172 0.000083884 -0.000132659 6 6 0.000184605 -0.000115207 0.000086282 7 6 -0.000067680 0.000046562 -0.000049961 8 6 0.000240858 -0.000353055 0.000097883 9 1 0.000022943 -0.000008344 -0.000031923 10 1 -0.000029979 -0.000037378 -0.000009264 11 6 -0.000091068 0.000074118 -0.000076803 12 8 -0.000026469 -0.000063232 0.000059546 13 6 -0.000010576 -0.000006990 -0.000040769 14 1 0.000001350 0.000020449 -0.000001841 15 1 -0.000023602 -0.000001453 -0.000000707 16 1 0.000004270 0.000005723 -0.000014192 17 1 0.000021242 0.000004421 -0.000006827 18 1 0.000006832 0.000003822 -0.000010237 19 6 0.000034576 0.000076518 -0.000130380 20 6 -0.000066092 -0.000153978 -0.000013188 21 6 0.000189782 0.000113592 0.000173566 22 6 -0.000314181 0.000385779 -0.000322863 23 1 0.000012006 -0.000025210 -0.000002370 24 1 -0.000006620 0.000032737 -0.000018920 25 6 0.000035206 -0.000015574 -0.000036023 26 1 0.000002706 0.000013022 0.000008954 27 1 0.000005494 0.000020015 0.000017007 28 1 -0.000017567 0.000015494 0.000010663 29 1 0.000038046 -0.000018319 0.000012272 30 1 -0.000000754 -0.000013225 0.000005635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892643 RMS 0.000198680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593833 RMS 0.000112070 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 9 out of 31 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= -7.57D-04 DEPred=-7.44D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 1.3993D+00 9.7999D-01 Trust test= 1.02D+00 RLast= 3.27D-01 DXMaxT set to 9.80D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00141 0.00426 0.01024 0.01618 Eigenvalues --- 0.01746 0.01805 0.01951 0.02027 0.02096 Eigenvalues --- 0.02148 0.02155 0.02185 0.02203 0.02213 Eigenvalues --- 0.02264 0.02341 0.02378 0.02461 0.02591 Eigenvalues --- 0.02635 0.03557 0.06781 0.06882 0.07129 Eigenvalues --- 0.07153 0.12733 0.13366 0.14464 0.14891 Eigenvalues --- 0.15480 0.15634 0.15977 0.16000 0.16002 Eigenvalues --- 0.16007 0.16026 0.16040 0.16067 0.16228 Eigenvalues --- 0.17780 0.20319 0.20946 0.21996 0.22167 Eigenvalues --- 0.22922 0.22995 0.23567 0.24097 0.24915 Eigenvalues --- 0.25815 0.26988 0.30608 0.31041 0.31803 Eigenvalues --- 0.32863 0.33522 0.34217 0.34423 0.34465 Eigenvalues --- 0.34521 0.34818 0.35080 0.35363 0.35406 Eigenvalues --- 0.35587 0.35595 0.35686 0.35833 0.35924 Eigenvalues --- 0.36196 0.41096 0.42022 0.42863 0.42883 Eigenvalues --- 0.44997 0.45635 0.45812 0.46575 0.47876 Eigenvalues --- 0.48510 0.50409 0.894621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.79465641D-06 EMin= 2.58644590D-05 Quartic linear search produced a step of 0.15326. Iteration 1 RMS(Cart)= 0.02006597 RMS(Int)= 0.00021303 Iteration 2 RMS(Cart)= 0.00026301 RMS(Int)= 0.00005477 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005477 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000199 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63810 0.00012 -0.00032 0.00053 0.00023 2.63833 R2 2.62714 -0.00001 -0.00004 0.00017 0.00013 2.62727 R3 2.04843 0.00001 -0.00008 0.00012 0.00004 2.04848 R4 2.82073 -0.00059 0.00036 -0.00274 -0.00239 2.81835 R5 2.63701 0.00031 -0.00032 0.00130 0.00101 2.63802 R6 2.63836 0.00020 -0.00032 0.00095 0.00066 2.63902 R7 2.64473 0.00022 -0.00024 0.00074 0.00052 2.64525 R8 2.62648 -0.00014 0.00005 -0.00049 -0.00043 2.62605 R9 2.04761 0.00001 -0.00005 0.00010 0.00005 2.04766 R10 2.64044 0.00008 0.00006 0.00018 0.00022 2.64065 R11 2.04559 0.00002 -0.00006 0.00013 0.00007 2.04566 R12 2.64317 0.00003 0.00006 0.00004 0.00008 2.64325 R13 2.83069 -0.00016 0.00009 -0.00062 -0.00053 2.83016 R14 2.61857 -0.00010 0.00004 -0.00027 -0.00023 2.61834 R15 2.04556 0.00001 -0.00002 0.00005 0.00003 2.04559 R16 2.04792 -0.00002 -0.00002 -0.00001 -0.00003 2.04789 R17 2.29801 0.00008 -0.00005 0.00014 0.00009 2.29809 R18 2.86514 0.00000 -0.00007 0.00005 -0.00002 2.86513 R19 2.06558 0.00002 -0.00004 0.00010 0.00005 2.06564 R20 2.05565 -0.00002 0.00000 -0.00005 -0.00005 2.05560 R21 2.06564 0.00001 -0.00005 0.00007 0.00003 2.06567 R22 2.63768 0.00003 0.00010 -0.00028 -0.00021 2.63747 R23 2.05014 -0.00000 -0.00010 0.00006 -0.00004 2.05011 R24 2.63657 0.00014 -0.00006 0.00073 0.00064 2.63721 R25 2.84967 -0.00002 -0.00001 -0.00015 -0.00016 2.84951 R26 2.62830 -0.00018 0.00009 -0.00084 -0.00074 2.62756 R27 2.05000 0.00002 -0.00005 0.00014 0.00009 2.05009 R28 2.04849 -0.00002 -0.00006 0.00005 -0.00001 2.04849 R29 2.06296 -0.00001 -0.00007 -0.00008 -0.00015 2.06281 R30 2.06853 -0.00001 -0.00009 0.00004 -0.00006 2.06847 R31 2.06257 0.00002 -0.00006 0.00027 0.00021 2.06279 A1 2.10732 0.00002 -0.00034 0.00051 0.00022 2.10753 A2 2.08603 -0.00001 0.00014 -0.00031 -0.00020 2.08583 A3 2.08983 -0.00001 0.00020 -0.00020 -0.00002 2.08981 A4 2.11020 -0.00009 -0.00004 -0.00109 -0.00143 2.10877 A5 2.06401 -0.00007 0.00066 -0.00101 -0.00055 2.06347 A6 2.10897 0.00016 -0.00001 0.00209 0.00177 2.11074 A7 2.10797 -0.00003 -0.00005 -0.00061 -0.00095 2.10702 A8 2.10661 0.00012 -0.00003 0.00169 0.00137 2.10798 A9 2.06861 -0.00009 0.00071 -0.00108 -0.00056 2.06804 A10 2.10728 0.00004 -0.00035 0.00059 0.00028 2.10756 A11 2.08403 -0.00001 0.00015 -0.00041 -0.00028 2.08375 A12 2.09188 -0.00003 0.00020 -0.00018 -0.00000 2.09188 A13 2.10569 0.00000 -0.00000 0.00007 0.00006 2.10575 A14 2.07562 0.00000 -0.00000 -0.00002 -0.00002 2.07560 A15 2.10187 -0.00001 0.00001 -0.00005 -0.00004 2.10184 A16 2.07040 0.00002 0.00014 -0.00021 -0.00011 2.07029 A17 2.14175 -0.00005 -0.00004 -0.00004 -0.00006 2.14169 A18 2.07104 0.00003 -0.00010 0.00025 0.00017 2.07120 A19 2.10601 0.00002 -0.00007 0.00018 0.00011 2.10611 A20 2.06591 0.00003 -0.00003 0.00015 0.00012 2.06603 A21 2.11127 -0.00005 0.00010 -0.00033 -0.00023 2.11104 A22 2.10839 0.00000 -0.00030 0.00046 0.00020 2.10860 A23 2.08198 -0.00001 0.00019 -0.00024 -0.00008 2.08190 A24 2.09280 0.00001 0.00011 -0.00021 -0.00012 2.09268 A25 2.10602 -0.00000 0.00001 0.00002 0.00003 2.10605 A26 2.07652 -0.00007 0.00003 -0.00036 -0.00034 2.07618 A27 2.10065 0.00008 -0.00004 0.00034 0.00030 2.10096 A28 1.93644 0.00001 -0.00000 0.00003 0.00003 1.93646 A29 1.89729 -0.00002 0.00003 -0.00013 -0.00010 1.89719 A30 1.93614 0.00001 -0.00003 0.00008 0.00004 1.93619 A31 1.90970 0.00000 0.00004 -0.00011 -0.00007 1.90963 A32 1.87462 -0.00001 -0.00001 -0.00002 -0.00002 1.87460 A33 1.90942 0.00001 -0.00002 0.00015 0.00013 1.90955 A34 2.11588 -0.00000 0.00004 0.00001 0.00004 2.11592 A35 2.08206 -0.00004 0.00005 -0.00032 -0.00027 2.08179 A36 2.08523 0.00005 -0.00009 0.00032 0.00023 2.08546 A37 2.05596 0.00004 0.00007 -0.00006 -0.00002 2.05594 A38 2.11286 0.00001 -0.00006 0.00081 0.00077 2.11362 A39 2.11419 -0.00005 0.00001 -0.00073 -0.00071 2.11348 A40 2.11578 -0.00000 -0.00004 0.00001 -0.00003 2.11574 A41 2.08581 -0.00000 0.00001 -0.00007 -0.00006 2.08575 A42 2.08160 0.00001 0.00003 0.00006 0.00009 2.08169 A43 2.10741 0.00002 -0.00028 0.00054 0.00031 2.10772 A44 2.08638 -0.00003 0.00021 -0.00052 -0.00034 2.08604 A45 2.08939 0.00001 0.00008 -0.00002 0.00003 2.08942 A46 1.94433 0.00000 -0.00002 0.00012 0.00010 1.94443 A47 1.93780 -0.00002 0.00000 -0.00007 -0.00007 1.93773 A48 1.94447 0.00000 0.00006 -0.00011 -0.00005 1.94442 A49 1.87322 0.00002 -0.00004 0.00053 0.00050 1.87371 A50 1.88652 0.00000 -0.00003 0.00002 -0.00001 1.88651 A51 1.87430 -0.00001 0.00003 -0.00049 -0.00046 1.87384 D1 -3.14106 0.00004 0.00823 0.00534 0.01356 -3.12750 D2 -0.00341 0.00007 -0.00693 0.00265 -0.00429 -0.00771 D3 -0.00364 -0.00000 0.00865 0.00405 0.01269 0.00905 D4 3.13401 0.00003 -0.00651 0.00135 -0.00516 3.12885 D5 -0.00153 -0.00005 0.00275 -0.00187 0.00087 -0.00066 D6 3.13634 -0.00003 0.00134 -0.00114 0.00020 3.13653 D7 -3.13894 -0.00001 0.00233 -0.00058 0.00174 -3.13720 D8 -0.00108 0.00001 0.00092 0.00016 0.00107 -0.00001 D9 1.67552 0.00056 0.00000 0.00000 -0.00000 1.67552 D10 -1.46384 0.00051 0.01551 0.00068 0.01618 -1.44766 D11 -1.46203 0.00053 0.01559 0.00277 0.01834 -1.44369 D12 1.68180 0.00047 0.03109 0.00345 0.03452 1.71632 D13 0.00437 -0.00006 0.00732 -0.00218 0.00515 0.00951 D14 -3.13768 -0.00003 0.00533 -0.00023 0.00512 -3.13256 D15 -3.14117 -0.00002 -0.00783 -0.00488 -0.01273 3.12928 D16 -0.00003 0.00001 -0.00981 -0.00293 -0.01277 -0.01279 D17 -3.14130 -0.00001 0.00820 0.00275 0.01095 -3.13035 D18 -0.00110 -0.00003 0.00857 0.00236 0.01093 0.00983 D19 -0.00190 0.00005 -0.00693 0.00208 -0.00486 -0.00676 D20 3.13831 0.00003 -0.00657 0.00169 -0.00488 3.13342 D21 -3.14142 0.00000 -0.00804 -0.00289 -0.01095 3.13082 D22 -0.00368 0.00004 -0.00999 -0.00075 -0.01076 -0.01444 D23 0.00237 -0.00005 0.00708 -0.00222 0.00488 0.00724 D24 3.14010 -0.00001 0.00513 -0.00008 0.00507 -3.13802 D25 0.00028 -0.00001 0.00285 -0.00046 0.00238 0.00266 D26 3.14057 -0.00002 0.00139 -0.00076 0.00063 3.14120 D27 -3.13992 0.00001 0.00248 -0.00007 0.00240 -3.13752 D28 0.00037 0.00000 0.00103 -0.00037 0.00065 0.00102 D29 0.00090 -0.00002 0.00125 -0.00105 0.00021 0.00111 D30 -3.14153 0.00000 -0.00017 0.00023 0.00006 -3.14147 D31 -3.13937 -0.00001 0.00273 -0.00074 0.00198 -3.13738 D32 0.00139 0.00001 0.00130 0.00054 0.00184 0.00322 D33 -0.00044 0.00001 -0.00111 0.00091 -0.00020 -0.00063 D34 -3.14024 0.00000 -0.00162 -0.00011 -0.00173 3.14121 D35 -3.14123 -0.00001 0.00026 -0.00031 -0.00005 -3.14128 D36 0.00216 -0.00002 -0.00025 -0.00134 -0.00159 0.00057 D37 -3.14060 -0.00001 0.00067 -0.00252 -0.00185 3.14074 D38 0.00112 -0.00002 0.00069 -0.00270 -0.00201 -0.00089 D39 0.00016 0.00001 -0.00076 -0.00124 -0.00200 -0.00184 D40 -3.14131 0.00001 -0.00074 -0.00142 -0.00216 3.13972 D41 -0.00121 0.00002 -0.00314 0.00074 -0.00240 -0.00361 D42 -3.13892 -0.00002 -0.00117 -0.00142 -0.00259 -3.14151 D43 3.13854 0.00003 -0.00261 0.00179 -0.00082 3.13772 D44 0.00083 -0.00001 -0.00065 -0.00037 -0.00101 -0.00018 D45 1.03978 0.00001 -0.00016 0.00079 0.00063 1.04042 D46 3.14052 -0.00000 -0.00009 0.00059 0.00050 3.14101 D47 -1.04246 0.00000 -0.00012 0.00074 0.00062 -1.04184 D48 -2.10169 0.00000 -0.00014 0.00061 0.00047 -2.10121 D49 -0.00095 -0.00001 -0.00007 0.00041 0.00033 -0.00062 D50 2.09926 -0.00000 -0.00011 0.00056 0.00046 2.09971 D51 0.00542 0.00002 0.00121 0.00056 0.00176 0.00719 D52 -3.11604 0.00000 0.00022 -0.00048 -0.00026 -3.11631 D53 -3.13243 -0.00001 0.00262 -0.00018 0.00244 -3.13000 D54 0.02929 -0.00002 0.00163 -0.00122 0.00041 0.02969 D55 -0.00446 -0.00000 -0.00082 -0.00009 -0.00090 -0.00537 D56 3.13638 -0.00001 -0.00148 -0.00106 -0.00253 3.13385 D57 3.11699 0.00001 0.00017 0.00097 0.00114 3.11813 D58 -0.02535 -0.00000 -0.00049 0.00000 -0.00049 -0.02584 D59 -0.55290 0.00000 0.00011 0.03185 0.03196 -0.52094 D60 1.53387 0.00002 0.00005 0.03255 0.03260 1.56647 D61 -2.66110 -0.00000 0.00013 0.03181 0.03194 -2.62916 D62 2.60949 -0.00001 -0.00091 0.03076 0.02985 2.63935 D63 -1.58693 0.00000 -0.00097 0.03147 0.03050 -1.55643 D64 0.50130 -0.00002 -0.00090 0.03073 0.02984 0.53113 D65 -0.00041 0.00002 -0.00354 0.00093 -0.00260 -0.00301 D66 -3.14155 -0.00001 -0.00155 -0.00102 -0.00257 3.13906 D67 -3.14126 0.00004 -0.00288 0.00190 -0.00098 3.14095 D68 0.00079 0.00000 -0.00089 -0.00006 -0.00095 -0.00016 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.097308 0.001800 NO RMS Displacement 0.020121 0.001200 NO Predicted change in Energy=-1.763932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288399 -0.999744 0.401853 2 6 0 -0.002802 -0.059963 1.394054 3 6 0 1.281341 -0.113690 2.150610 4 6 0 2.371408 0.668142 1.762361 5 6 0 3.572468 0.608696 2.458802 6 6 0 3.715509 -0.237883 3.561299 7 6 0 2.625436 -1.024531 3.947849 8 6 0 1.428644 -0.964699 3.252220 9 1 0 0.592035 -1.579639 3.562603 10 1 0 2.740705 -1.679165 4.802209 11 6 0 4.987877 -0.338332 4.344860 12 8 0 5.071099 -1.087370 5.299276 13 6 0 6.174309 0.509617 3.930002 14 1 0 5.926355 1.573564 3.967096 15 1 0 7.001342 0.307290 4.607008 16 1 0 6.479054 0.280395 2.905567 17 1 0 4.398403 1.227401 2.131884 18 1 0 2.275883 1.326382 0.906950 19 6 0 -1.478654 -0.938374 -0.313998 20 6 0 -2.422417 0.059209 -0.064813 21 6 0 -2.128782 1.000920 0.922369 22 6 0 -0.939121 0.945807 1.640011 23 1 0 -0.734968 1.691409 2.399935 24 1 0 -2.839611 1.792725 1.133779 25 6 0 -3.726513 0.103992 -0.820509 26 1 0 -3.620153 -0.312798 -1.823776 27 1 0 -4.498695 -0.476574 -0.305919 28 1 0 -4.096901 1.126387 -0.915738 29 1 0 -1.673981 -1.678193 -1.083061 30 1 0 0.429433 -1.782664 0.185462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396143 0.000000 3 C 2.511439 1.491404 0.000000 4 C 3.421608 2.510510 1.396512 0.000000 5 C 4.660946 3.789901 2.422001 1.389644 0.000000 6 C 5.156919 4.307486 2.816139 2.421501 1.397374 7 C 4.589677 3.789445 2.422043 2.775974 2.404488 8 C 3.327770 2.514033 1.399807 2.403051 2.775080 9 H 3.331933 2.714010 2.148923 3.385197 3.858778 10 H 5.385185 4.665208 3.407555 3.858355 3.379008 11 C 6.619959 5.804448 4.313190 3.811588 2.541153 12 O 7.260623 6.484658 5.022391 4.783296 3.631917 13 C 7.516156 6.701653 5.243651 4.380166 2.990622 14 H 7.612887 6.666623 5.265226 4.279988 2.957483 15 H 8.516571 7.714660 6.239353 5.445963 4.057438 16 H 7.328422 6.664456 5.267019 4.281358 2.958990 17 H 5.469853 4.644599 3.393369 2.134954 1.082516 18 H 3.498789 2.711388 2.147000 1.083574 2.145798 19 C 1.390293 2.422227 3.791038 4.659950 5.966211 20 C 2.427590 2.827903 4.319238 5.166249 6.527574 21 C 2.767779 2.422344 3.792080 4.589993 5.917661 22 C 2.396173 1.395981 2.512707 3.324406 4.597663 23 H 3.381429 2.148294 2.717729 3.332139 4.441817 24 H 3.852568 3.398188 4.653022 5.367916 6.653749 25 C 3.812221 4.335573 5.826966 6.646362 8.017714 26 H 4.065206 4.848049 6.313480 7.051342 8.421604 27 H 4.301307 4.824576 6.290869 7.265430 8.600300 28 H 4.556442 4.848114 6.313934 7.015784 8.394924 29 H 2.141284 3.398176 4.651690 5.474201 6.730519 30 H 1.084007 2.148306 2.715332 3.502046 4.556901 6 7 8 9 10 6 C 0.000000 7 C 1.398748 0.000000 8 C 2.419410 1.385565 0.000000 9 H 3.399471 2.142727 1.083698 0.000000 10 H 2.137147 1.082480 2.152773 2.482601 0.000000 11 C 1.497658 2.491910 3.775492 4.634242 2.656461 12 O 2.362164 2.794919 4.180068 4.829117 2.455205 13 C 2.596227 3.866319 5.015409 5.971746 4.164270 14 H 2.886841 4.200779 5.213755 6.209773 4.628826 15 H 3.491048 4.621341 5.874382 6.762433 4.705012 16 H 2.887175 4.199948 5.213164 6.208737 4.627352 17 H 2.157922 3.392984 3.857451 4.941140 4.280973 18 H 3.400737 3.859539 3.386319 4.281680 4.941903 19 C 6.518277 5.917289 4.601193 4.441509 6.672880 20 C 7.135201 6.538866 5.184763 4.993084 7.305318 21 C 6.531027 5.988202 4.684777 4.586170 6.778489 22 C 5.172819 4.681284 3.443191 3.524014 5.516439 23 H 4.987753 4.589628 3.530229 3.716516 5.404812 24 H 7.279136 6.761853 5.505377 5.389640 7.526707 25 C 8.642963 8.022347 6.656190 6.379352 8.753257 26 H 9.100361 8.533791 7.188953 6.954170 9.286072 27 H 9.082152 8.315530 6.930510 6.488277 8.941370 28 H 9.107076 8.571507 7.230225 7.025968 9.344458 29 H 7.258868 6.649986 5.378663 5.169790 7.357027 30 H 4.957914 4.421849 3.327535 3.387143 5.164014 11 12 13 14 15 11 C 0.000000 12 O 1.216098 0.000000 13 C 1.516160 2.375363 0.000000 14 H 2.163052 3.096246 1.093088 0.000000 15 H 2.130631 2.479950 1.087776 1.780038 0.000000 16 H 2.162868 3.095636 1.093106 1.761989 1.780002 17 H 2.774214 3.980334 2.627220 2.412979 3.707847 18 H 4.684592 5.738637 5.000367 4.769857 6.087605 19 C 7.992561 8.627300 8.869952 8.914693 9.883233 20 C 8.632249 9.286596 9.490264 9.394230 10.521154 21 C 8.009611 8.680815 8.844690 8.630383 9.869997 22 C 6.640371 7.324396 7.485667 7.276275 8.500690 23 H 6.376013 7.059618 7.174667 6.844203 8.163177 24 H 8.724793 9.392851 9.524494 9.215090 10.541072 25 C 10.139886 10.782814 10.989001 10.874680 12.024397 26 H 10.590132 11.263910 11.389197 11.323797 12.432040 27 H 10.566168 11.107305 11.525129 11.451786 12.530049 28 H 10.599645 11.295102 11.373625 11.158302 12.423471 29 H 8.697005 9.304805 9.566240 9.687265 10.563155 30 H 6.337673 6.941151 7.230472 7.468680 8.191944 16 17 18 19 20 16 H 0.000000 17 H 2.413403 0.000000 18 H 4.770242 2.452621 0.000000 19 C 8.670416 6.724040 4.551525 0.000000 20 C 9.386601 7.260423 4.962265 1.395692 0.000000 21 C 8.862678 6.642166 4.416699 2.390006 1.395553 22 C 7.554716 5.367532 3.319408 2.767559 2.427477 23 H 7.368090 5.161265 3.380454 3.851526 3.403900 24 H 9.605410 7.328346 5.141712 3.377449 2.148429 25 C 10.865927 8.717392 6.364519 2.529022 1.507895 26 H 11.167477 9.072855 6.701269 2.693843 2.160303 27 H 11.462880 9.381086 7.114535 3.055155 2.157806 28 H 11.276919 9.025984 6.631332 3.388295 2.160286 29 H 9.285322 7.460039 5.346871 1.084870 2.148384 30 H 6.946445 5.348062 3.687287 2.145480 3.404143 21 22 23 24 25 21 C 0.000000 22 C 1.390446 0.000000 23 H 2.145388 1.084013 0.000000 24 H 1.084863 2.141355 2.458239 0.000000 25 C 2.528804 3.812133 4.673380 2.730870 0.000000 26 H 3.389890 4.557393 5.493711 3.713435 1.091591 27 H 3.050929 4.298881 5.117366 3.158323 1.094589 28 H 2.695899 4.066452 4.755578 2.495055 1.091580 29 H 3.377312 3.852339 4.936316 4.280226 2.730935 30 H 3.851731 3.381303 4.281227 4.936533 4.673686 26 27 28 29 30 26 H 0.000000 27 H 1.761405 0.000000 28 H 1.767222 1.761477 0.000000 29 H 2.490090 3.166520 3.710014 0.000000 30 H 4.753598 5.121892 5.492078 2.458539 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2322781 0.1973634 0.1933733 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5412810149 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.65D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.003644 0.004143 0.005338 Rot= 0.999999 -0.001030 -0.000374 -0.000405 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.455677163 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0043 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 -0.000424866 -0.000604615 0.000743609 2 6 0.000573044 0.001245281 -0.000776285 3 6 0.000223502 -0.001445382 -0.000618942 4 6 -0.000319394 0.000783339 0.000645115 5 6 -0.000020131 0.000020616 -0.000037023 6 6 0.000014303 -0.000034458 0.000060902 7 6 0.000033300 0.000030110 -0.000022316 8 6 0.000042965 -0.000032777 0.000045665 9 1 -0.000009148 0.000015982 -0.000007607 10 1 -0.000014696 -0.000009477 -0.000003270 11 6 -0.000049718 0.000025865 -0.000060572 12 8 0.000016303 -0.000018243 0.000027264 13 6 0.000013158 -0.000000874 0.000004098 14 1 0.000003400 -0.000000435 0.000003180 15 1 0.000004182 0.000000603 0.000000321 16 1 0.000003647 0.000000770 0.000002601 17 1 -0.000004769 -0.000007306 0.000003467 18 1 0.000005218 -0.000000942 0.000004525 19 6 -0.000079803 0.000021324 -0.000019829 20 6 0.000039488 -0.000018731 -0.000009974 21 6 0.000035183 -0.000002127 0.000040203 22 6 -0.000079833 0.000056779 -0.000046344 23 1 0.000006330 -0.000025060 0.000021150 24 1 -0.000003273 0.000003798 -0.000008624 25 6 0.000018594 -0.000004894 -0.000041568 26 1 0.000002962 0.000004114 0.000015612 27 1 -0.000013099 0.000001444 0.000012366 28 1 -0.000015051 0.000001490 0.000011643 29 1 0.000009518 -0.000006479 0.000008714 30 1 -0.000011315 0.000000285 0.000001918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445382 RMS 0.000284551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980245 RMS 0.000125918 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 9 out of 31 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= -1.79D-05 DEPred=-1.76D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-02 DXNew= 1.6481D+00 2.8557D-01 Trust test= 1.01D+00 RLast= 9.52D-02 DXMaxT set to 9.80D-01 ITU= 1 1 0 Eigenvalues --- 0.00003 0.00141 0.00426 0.00994 0.01620 Eigenvalues --- 0.01747 0.01804 0.01951 0.02029 0.02098 Eigenvalues --- 0.02149 0.02160 0.02186 0.02204 0.02213 Eigenvalues --- 0.02264 0.02341 0.02378 0.02464 0.02591 Eigenvalues --- 0.02635 0.03557 0.06781 0.06881 0.07129 Eigenvalues --- 0.07153 0.12734 0.13369 0.14466 0.14890 Eigenvalues --- 0.15483 0.15631 0.15976 0.16000 0.16001 Eigenvalues --- 0.16006 0.16026 0.16038 0.16065 0.16220 Eigenvalues --- 0.17761 0.20314 0.20908 0.21991 0.22163 Eigenvalues --- 0.22922 0.22994 0.23558 0.24095 0.24916 Eigenvalues --- 0.25816 0.26998 0.30625 0.31053 0.31802 Eigenvalues --- 0.32877 0.33523 0.34217 0.34421 0.34463 Eigenvalues --- 0.34522 0.34804 0.35081 0.35363 0.35406 Eigenvalues --- 0.35587 0.35595 0.35686 0.35835 0.35924 Eigenvalues --- 0.36197 0.41038 0.42023 0.42849 0.42882 Eigenvalues --- 0.45005 0.45644 0.45815 0.46545 0.47876 Eigenvalues --- 0.48513 0.50416 0.894561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.62D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41276 0.41190 0.40673 0.40634 0.40587 D62 A39 A38 A49 A51 1 0.40548 -0.00700 0.00698 0.00503 -0.00487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.04050882D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86298 0.13702 Iteration 1 RMS(Cart)= 0.00363694 RMS(Int)= 0.00002212 Iteration 2 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 -0.00002 -0.00003 0.00010 0.00006 2.63839 R2 2.62727 0.00004 -0.00002 -0.00000 -0.00002 2.62725 R3 2.04848 -0.00001 -0.00001 -0.00001 -0.00002 2.04846 R4 2.81835 -0.00000 0.00033 -0.00037 -0.00005 2.81830 R5 2.63802 0.00005 -0.00014 0.00015 0.00001 2.63803 R6 2.63902 0.00001 -0.00009 0.00010 0.00000 2.63903 R7 2.64525 0.00003 -0.00007 0.00016 0.00009 2.64534 R8 2.62605 -0.00001 0.00006 -0.00009 -0.00003 2.62602 R9 2.04766 -0.00000 -0.00001 -0.00000 -0.00001 2.04765 R10 2.64065 0.00003 -0.00003 0.00010 0.00007 2.64073 R11 2.04566 -0.00001 -0.00001 -0.00001 -0.00002 2.04564 R12 2.64325 -0.00002 -0.00001 -0.00003 -0.00004 2.64321 R13 2.83016 -0.00002 0.00007 -0.00022 -0.00015 2.83002 R14 2.61834 0.00000 0.00003 -0.00004 -0.00001 2.61833 R15 2.04559 0.00000 -0.00000 0.00001 0.00001 2.04560 R16 2.04789 -0.00000 0.00000 -0.00001 -0.00001 2.04788 R17 2.29809 0.00003 -0.00001 0.00008 0.00007 2.29816 R18 2.86513 0.00002 0.00000 0.00006 0.00006 2.86519 R19 2.06564 -0.00000 -0.00001 0.00001 0.00000 2.06564 R20 2.05560 0.00000 0.00001 -0.00000 0.00001 2.05560 R21 2.06567 -0.00000 -0.00000 -0.00000 -0.00001 2.06566 R22 2.63747 -0.00004 0.00003 -0.00001 0.00002 2.63750 R23 2.05011 -0.00000 0.00001 0.00000 0.00001 2.05012 R24 2.63721 0.00001 -0.00009 0.00001 -0.00008 2.63713 R25 2.84951 0.00001 0.00002 -0.00000 0.00002 2.84953 R26 2.62756 -0.00004 0.00010 -0.00008 0.00003 2.62759 R27 2.05009 0.00000 -0.00001 0.00000 -0.00001 2.05009 R28 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R29 2.06281 -0.00001 0.00002 0.00000 0.00003 2.06283 R30 2.06847 0.00001 0.00001 0.00004 0.00004 2.06852 R31 2.06279 0.00000 -0.00003 -0.00003 -0.00006 2.06273 A1 2.10753 0.00000 -0.00003 0.00007 0.00004 2.10758 A2 2.08583 0.00000 0.00003 -0.00001 0.00002 2.08585 A3 2.08981 -0.00001 0.00000 -0.00006 -0.00006 2.08975 A4 2.10877 0.00003 0.00020 -0.00010 0.00010 2.10887 A5 2.06347 -0.00002 0.00007 -0.00015 -0.00007 2.06339 A6 2.11074 -0.00001 -0.00024 0.00020 -0.00003 2.11071 A7 2.10702 -0.00000 0.00013 -0.00010 0.00004 2.10706 A8 2.10798 0.00003 -0.00019 0.00026 0.00008 2.10806 A9 2.06804 -0.00002 0.00008 -0.00020 -0.00012 2.06793 A10 2.10756 0.00001 -0.00004 0.00009 0.00005 2.10761 A11 2.08375 0.00000 0.00004 -0.00000 0.00004 2.08378 A12 2.09188 -0.00001 0.00000 -0.00009 -0.00009 2.09179 A13 2.10575 0.00001 -0.00001 0.00006 0.00006 2.10580 A14 2.07560 -0.00000 0.00000 -0.00001 -0.00001 2.07559 A15 2.10184 -0.00001 0.00001 -0.00005 -0.00005 2.10179 A16 2.07029 -0.00002 0.00001 -0.00011 -0.00010 2.07019 A17 2.14169 0.00000 0.00001 -0.00001 0.00000 2.14169 A18 2.07120 0.00001 -0.00002 0.00012 0.00009 2.07130 A19 2.10611 0.00001 -0.00001 0.00006 0.00005 2.10616 A20 2.06603 0.00001 -0.00002 0.00012 0.00010 2.06613 A21 2.11104 -0.00002 0.00003 -0.00018 -0.00015 2.11089 A22 2.10860 0.00001 -0.00003 0.00009 0.00006 2.10866 A23 2.08190 -0.00002 0.00001 -0.00016 -0.00015 2.08175 A24 2.09268 0.00001 0.00002 0.00007 0.00009 2.09277 A25 2.10605 -0.00000 -0.00000 0.00001 0.00000 2.10606 A26 2.07618 0.00003 0.00005 0.00011 0.00016 2.07633 A27 2.10096 -0.00003 -0.00004 -0.00012 -0.00016 2.10080 A28 1.93646 0.00000 -0.00000 0.00002 0.00002 1.93648 A29 1.89719 0.00000 0.00001 -0.00005 -0.00003 1.89716 A30 1.93619 0.00000 -0.00001 0.00007 0.00006 1.93625 A31 1.90963 -0.00000 0.00001 -0.00004 -0.00003 1.90960 A32 1.87460 -0.00000 0.00000 0.00001 0.00001 1.87461 A33 1.90955 -0.00000 -0.00002 -0.00001 -0.00003 1.90952 A34 2.11592 -0.00000 -0.00001 -0.00001 -0.00001 2.11591 A35 2.08179 -0.00001 0.00004 -0.00015 -0.00012 2.08167 A36 2.08546 0.00002 -0.00003 0.00016 0.00013 2.08559 A37 2.05594 0.00001 0.00000 0.00000 0.00001 2.05594 A38 2.11362 -0.00001 -0.00011 -0.00014 -0.00025 2.11338 A39 2.11348 0.00000 0.00010 0.00014 0.00023 2.11372 A40 2.11574 0.00000 0.00000 0.00000 0.00001 2.11575 A41 2.08575 -0.00001 0.00001 -0.00007 -0.00006 2.08569 A42 2.08169 0.00001 -0.00001 0.00006 0.00005 2.08174 A43 2.10772 0.00001 -0.00004 0.00008 0.00003 2.10775 A44 2.08604 -0.00002 0.00005 -0.00018 -0.00013 2.08591 A45 2.08942 0.00002 -0.00000 0.00010 0.00010 2.08952 A46 1.94443 -0.00001 -0.00001 0.00002 0.00001 1.94444 A47 1.93773 -0.00000 0.00001 -0.00007 -0.00006 1.93767 A48 1.94442 0.00001 0.00001 0.00004 0.00005 1.94447 A49 1.87371 0.00001 -0.00007 -0.00006 -0.00013 1.87358 A50 1.88651 0.00001 0.00000 0.00010 0.00010 1.88661 A51 1.87384 -0.00001 0.00006 -0.00003 0.00003 1.87387 D1 -3.12750 -0.00020 -0.00186 0.00204 0.00019 -3.12732 D2 -0.00771 0.00017 0.00059 -0.00064 -0.00005 -0.00776 D3 0.00905 -0.00022 -0.00174 0.00213 0.00039 0.00944 D4 3.12885 0.00015 0.00071 -0.00055 0.00016 3.12900 D5 -0.00066 -0.00007 -0.00012 0.00035 0.00023 -0.00043 D6 3.13653 -0.00005 -0.00003 0.00026 0.00023 3.13676 D7 -3.13720 -0.00005 -0.00024 0.00026 0.00002 -3.13718 D8 -0.00001 -0.00003 -0.00015 0.00017 0.00003 0.00002 D9 1.67552 0.00098 0.00000 0.00000 -0.00000 1.67552 D10 -1.44766 0.00060 -0.00222 0.00226 0.00005 -1.44761 D11 -1.44369 0.00060 -0.00251 0.00276 0.00024 -1.44344 D12 1.71632 0.00022 -0.00473 0.00502 0.00029 1.71661 D13 0.00951 -0.00017 -0.00071 0.00063 -0.00008 0.00944 D14 -3.13256 -0.00016 -0.00070 0.00022 -0.00049 -3.13305 D15 3.12928 0.00020 0.00174 -0.00206 -0.00031 3.12897 D16 -0.01279 0.00021 0.00175 -0.00247 -0.00072 -0.01351 D17 -3.13035 -0.00020 -0.00150 0.00150 -0.00000 -3.13035 D18 0.00983 -0.00022 -0.00150 0.00150 -0.00000 0.00983 D19 -0.00676 0.00017 0.00067 -0.00071 -0.00005 -0.00681 D20 3.13342 0.00015 0.00067 -0.00071 -0.00004 3.13338 D21 3.13082 0.00020 0.00150 -0.00157 -0.00007 3.13075 D22 -0.01444 0.00022 0.00147 -0.00171 -0.00024 -0.01468 D23 0.00724 -0.00017 -0.00067 0.00064 -0.00003 0.00721 D24 -3.13802 -0.00015 -0.00069 0.00050 -0.00020 -3.13822 D25 0.00266 -0.00007 -0.00033 0.00039 0.00007 0.00273 D26 3.14120 -0.00005 -0.00009 0.00010 0.00001 3.14121 D27 -3.13752 -0.00005 -0.00033 0.00039 0.00006 -3.13745 D28 0.00102 -0.00003 -0.00009 0.00010 0.00001 0.00103 D29 0.00111 -0.00003 -0.00003 0.00002 -0.00001 0.00110 D30 -3.14147 0.00000 -0.00001 -0.00007 -0.00008 -3.14155 D31 -3.13738 -0.00005 -0.00027 0.00031 0.00004 -3.13734 D32 0.00322 -0.00002 -0.00025 0.00022 -0.00003 0.00320 D33 -0.00063 0.00003 0.00003 -0.00009 -0.00006 -0.00070 D34 3.14121 0.00005 0.00024 -0.00029 -0.00006 3.14116 D35 -3.14128 -0.00000 0.00001 -0.00000 0.00000 -3.14128 D36 0.00057 0.00002 0.00022 -0.00021 0.00001 0.00057 D37 3.14074 -0.00001 0.00025 0.00026 0.00051 3.14125 D38 -0.00089 -0.00001 0.00028 0.00028 0.00056 -0.00033 D39 -0.00184 0.00002 0.00027 0.00017 0.00044 -0.00140 D40 3.13972 0.00002 0.00030 0.00020 0.00049 3.14021 D41 -0.00361 0.00008 0.00033 -0.00025 0.00008 -0.00353 D42 -3.14151 0.00005 0.00035 -0.00010 0.00025 -3.14126 D43 3.13772 0.00005 0.00011 -0.00004 0.00008 3.13780 D44 -0.00018 0.00003 0.00014 0.00011 0.00025 0.00007 D45 1.04042 0.00000 -0.00009 0.00006 -0.00003 1.04039 D46 3.14101 -0.00000 -0.00007 -0.00000 -0.00007 3.14094 D47 -1.04184 -0.00000 -0.00008 -0.00001 -0.00009 -1.04193 D48 -2.10121 0.00000 -0.00006 0.00009 0.00002 -2.10119 D49 -0.00062 0.00000 -0.00005 0.00002 -0.00002 -0.00064 D50 2.09971 -0.00000 -0.00006 0.00002 -0.00004 2.09967 D51 0.00719 -0.00003 -0.00024 -0.00003 -0.00027 0.00692 D52 -3.11631 -0.00000 0.00004 -0.00001 0.00003 -3.11628 D53 -3.13000 -0.00006 -0.00033 0.00006 -0.00027 -3.13027 D54 0.02969 -0.00002 -0.00006 0.00008 0.00002 0.02972 D55 -0.00537 0.00003 0.00012 0.00002 0.00014 -0.00522 D56 3.13385 0.00005 0.00035 -0.00028 0.00006 3.13391 D57 3.11813 -0.00000 -0.00016 -0.00000 -0.00016 3.11797 D58 -0.02584 0.00002 0.00007 -0.00031 -0.00024 -0.02608 D59 -0.52094 -0.00002 -0.00438 -0.00953 -0.01391 -0.53485 D60 1.56647 -0.00001 -0.00447 -0.00964 -0.01410 1.55236 D61 -2.62916 -0.00003 -0.00438 -0.00970 -0.01407 -2.64323 D62 2.63935 0.00002 -0.00409 -0.00951 -0.01360 2.62575 D63 -1.55643 0.00002 -0.00418 -0.00962 -0.01379 -1.57022 D64 0.53113 0.00001 -0.00409 -0.00967 -0.01376 0.51737 D65 -0.00301 0.00007 0.00036 -0.00033 0.00003 -0.00299 D66 3.13906 0.00006 0.00035 0.00008 0.00044 3.13950 D67 3.14095 0.00005 0.00013 -0.00003 0.00011 3.14106 D68 -0.00016 0.00004 0.00013 0.00039 0.00052 0.00036 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.022566 0.001800 NO RMS Displacement 0.003637 0.001200 NO Predicted change in Energy=-1.392033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289060 -1.000384 0.402664 2 6 0 -0.002957 -0.060083 1.394274 3 6 0 1.281199 -0.113730 2.150766 4 6 0 2.371525 0.667471 1.761968 5 6 0 3.572605 0.608105 2.458352 6 6 0 3.715562 -0.237843 3.561391 7 6 0 2.625273 -1.023902 3.948459 8 6 0 1.428421 -0.964095 3.252943 9 1 0 0.591537 -1.578390 3.563841 10 1 0 2.740290 -1.678139 4.803161 11 6 0 4.987957 -0.338193 4.344772 12 8 0 5.071269 -1.087064 5.299355 13 6 0 6.174508 0.509590 3.929804 14 1 0 5.926686 1.573575 3.966752 15 1 0 7.001481 0.307271 4.606889 16 1 0 6.479326 0.280202 2.905431 17 1 0 4.398693 1.226336 2.130964 18 1 0 2.276234 1.325199 0.906144 19 6 0 -1.479258 -0.938899 -0.313248 20 6 0 -2.422404 0.059500 -0.064924 21 6 0 -2.128343 1.001656 0.921646 22 6 0 -0.938780 0.946341 1.639462 23 1 0 -0.734380 1.692041 2.399222 24 1 0 -2.838746 1.794021 1.132369 25 6 0 -3.726393 0.104129 -0.820833 26 1 0 -3.616817 -0.300856 -1.828594 27 1 0 -4.494951 -0.487295 -0.313180 28 1 0 -4.103505 1.125012 -0.904861 29 1 0 -1.674923 -1.679323 -1.081649 30 1 0 0.428257 -1.783937 0.186906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396177 0.000000 3 C 2.511519 1.491379 0.000000 4 C 3.421719 2.510517 1.396514 0.000000 5 C 4.661067 3.789905 2.422024 1.389629 0.000000 6 C 5.157133 4.307595 2.816272 2.421560 1.397412 7 C 4.589831 3.789512 2.422117 2.775946 2.404435 8 C 3.327934 2.514105 1.399853 2.403010 2.775016 9 H 3.332053 2.713982 2.148870 3.385114 3.858709 10 H 5.385228 4.665192 3.407568 3.858332 3.379022 11 C 6.620092 5.804481 4.313247 3.811555 2.541118 12 O 7.260731 6.484760 5.022512 4.783316 3.631926 13 C 7.516545 6.701829 5.243852 4.380310 2.990782 14 H 7.613375 6.666869 5.265487 4.280335 2.957888 15 H 8.516892 7.714790 6.239504 5.446082 4.057573 16 H 7.329038 6.664787 5.267375 4.281532 2.959126 17 H 5.469948 4.644578 3.393368 2.134924 1.082504 18 H 3.498937 2.711455 2.147020 1.083569 2.145729 19 C 1.390282 2.422275 3.791094 4.659987 5.966265 20 C 2.427581 2.827947 4.319255 5.166132 6.527482 21 C 2.767755 2.422382 3.792070 4.589840 5.917530 22 C 2.396152 1.395985 2.512666 3.324289 4.597563 23 H 3.381376 2.148218 2.717553 3.332039 4.441681 24 H 3.852540 3.398235 4.653019 5.367722 6.653574 25 C 3.812106 4.335625 5.826992 6.646264 8.017632 26 H 4.067164 4.848179 6.313547 7.049116 8.419733 27 H 4.297117 4.824513 6.290826 7.265550 8.600393 28 H 4.558171 4.848193 6.313983 7.017645 8.396491 29 H 2.141206 3.398177 4.651693 5.474244 6.730564 30 H 1.083997 2.148337 2.715483 3.502358 4.557220 6 7 8 9 10 6 C 0.000000 7 C 1.398728 0.000000 8 C 2.419420 1.385560 0.000000 9 H 3.399500 2.142772 1.083693 0.000000 10 H 2.137194 1.082483 2.152681 2.482539 0.000000 11 C 1.497580 2.491894 3.775466 4.634269 2.656612 12 O 2.362125 2.794960 4.180104 4.829224 2.455411 13 C 2.596306 3.866396 5.015500 5.971864 4.164465 14 H 2.886975 4.200780 5.213797 6.209753 4.628860 15 H 3.491057 4.621336 5.874397 6.762473 4.705117 16 H 2.887395 4.200276 5.213510 6.209181 4.627837 17 H 2.157919 3.392917 3.857375 4.941059 4.280995 18 H 3.400750 3.859506 3.386313 4.281634 4.941875 19 C 6.518471 5.917479 4.601408 4.441730 6.672983 20 C 7.135348 6.539117 5.185059 4.993442 7.305549 21 C 6.531143 5.988435 4.685050 4.586457 6.778720 22 C 5.172911 4.681432 3.443360 3.524114 5.516561 23 H 4.987692 4.589526 3.530100 3.716196 5.404661 24 H 7.279256 6.762142 5.505701 5.389996 7.527034 25 C 8.643120 8.022610 6.656490 6.379715 8.753501 26 H 9.100532 8.535856 7.191406 6.958498 9.289235 27 H 9.082238 8.315474 6.930433 6.488000 8.941128 28 H 9.107282 8.570240 7.228686 7.022899 9.342200 29 H 7.258996 6.650057 5.378753 5.169875 7.356976 30 H 4.958218 4.421970 3.327619 3.387122 5.163961 11 12 13 14 15 11 C 0.000000 12 O 1.216133 0.000000 13 C 1.516192 2.375314 0.000000 14 H 2.163092 3.096219 1.093089 0.000000 15 H 2.130635 2.479798 1.087778 1.780024 0.000000 16 H 2.162937 3.095628 1.093102 1.761995 1.779983 17 H 2.774154 3.980312 2.627369 2.413598 3.708017 18 H 4.684493 5.738601 5.000428 4.770200 6.087664 19 C 7.992676 8.627437 8.870274 8.915096 9.883503 20 C 8.632324 9.286831 9.490381 9.394367 10.521256 21 C 8.009663 8.681100 8.844686 8.630368 9.869999 22 C 6.640402 7.324633 7.485672 7.276286 8.500693 23 H 6.375904 7.059727 7.174511 6.844047 8.163022 24 H 8.724858 9.393229 9.524398 9.214940 10.541005 25 C 10.139971 10.783065 10.989122 10.874841 12.024505 26 H 10.590277 11.265372 11.387977 11.321571 12.431151 27 H 10.566186 11.107332 11.525366 11.453188 12.530218 28 H 10.599731 11.294337 11.374985 11.159685 12.424525 29 H 8.697048 9.304789 9.566587 9.687733 10.563428 30 H 6.337893 6.941205 7.231110 7.469460 8.192477 16 17 18 19 20 16 H 0.000000 17 H 2.413297 0.000000 18 H 4.770236 2.452507 0.000000 19 C 8.670939 6.724041 4.551569 0.000000 20 C 9.386827 7.260220 4.962072 1.395703 0.000000 21 C 8.862723 6.641922 4.416471 2.389985 1.395511 22 C 7.554782 5.367364 3.319278 2.767548 2.427459 23 H 7.367977 5.161132 3.380480 3.851517 3.403914 24 H 9.605304 7.328027 5.141399 3.377405 2.148352 25 C 10.866129 8.717194 6.364353 2.528866 1.507905 26 H 11.166053 9.069665 6.697081 2.696762 2.160327 27 H 11.462254 9.381220 7.114832 3.049320 2.157793 28 H 11.279555 9.028504 6.634824 3.390635 2.160304 29 H 9.285921 7.460064 5.346973 1.084874 2.148479 30 H 6.947409 5.348408 3.687689 2.145427 3.404107 21 22 23 24 25 21 C 0.000000 22 C 1.390460 0.000000 23 H 2.145459 1.084013 0.000000 24 H 1.084859 2.141395 2.458388 0.000000 25 C 2.528943 3.812238 4.673581 2.731053 0.000000 26 H 3.387612 4.555743 5.491312 3.709610 1.091605 27 H 3.056568 4.302845 5.123332 3.168127 1.094612 28 H 2.693067 4.064602 4.752841 2.489477 1.091548 29 H 3.377341 3.852332 4.936313 4.280243 2.730797 30 H 3.851697 3.381290 4.281178 4.936495 4.673483 26 27 28 29 30 26 H 0.000000 27 H 1.761351 0.000000 28 H 1.767271 1.761491 0.000000 29 H 2.495806 3.156586 3.713968 0.000000 30 H 4.756511 5.115598 5.494616 2.458362 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2323243 0.1973581 0.1933655 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5342188375 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.65D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000047 -0.000723 0.000032 Rot= 1.000000 0.000153 -0.000008 0.000087 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.455677295 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0043 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 -0.000449455 -0.000620003 0.000737111 2 6 0.000536333 0.001293776 -0.000790062 3 6 0.000258374 -0.001479803 -0.000577573 4 6 -0.000324947 0.000791023 0.000631822 5 6 -0.000004972 0.000004112 -0.000007783 6 6 -0.000008210 -0.000007470 0.000003591 7 6 0.000010804 0.000006185 -0.000002469 8 6 0.000014078 0.000000146 0.000007409 9 1 -0.000001097 0.000000861 -0.000001085 10 1 -0.000003842 -0.000002659 -0.000001124 11 6 0.000001518 -0.000000631 0.000001332 12 8 0.000000097 -0.000000198 -0.000002246 13 6 -0.000001793 0.000000660 -0.000002219 14 1 0.000000332 -0.000000229 0.000000195 15 1 0.000000363 -0.000001402 -0.000000308 16 1 0.000000975 0.000000124 -0.000000953 17 1 0.000001734 -0.000000572 0.000000834 18 1 -0.000001119 0.000000420 0.000000657 19 6 -0.000019672 0.000007793 -0.000007374 20 6 0.000007159 -0.000012561 0.000003779 21 6 0.000014926 0.000005547 0.000016238 22 6 -0.000034314 0.000018631 -0.000011244 23 1 0.000003754 -0.000005744 0.000003971 24 1 -0.000001463 -0.000000841 -0.000001730 25 6 0.000004229 -0.000001141 -0.000009684 26 1 0.000000223 0.000002013 0.000002096 27 1 -0.000001459 0.000001382 0.000002835 28 1 -0.000003200 0.000001723 0.000003060 29 1 0.000001782 -0.000000067 0.000001497 30 1 -0.000001138 -0.000001076 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479803 RMS 0.000287517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983671 RMS 0.000125799 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 9 out of 31 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= -1.32D-07 DEPred=-1.39D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 3.40D-02 DXMaxT set to 9.80D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00004 0.00141 0.00422 0.01005 0.01632 Eigenvalues --- 0.01748 0.01784 0.01927 0.01965 0.02071 Eigenvalues --- 0.02117 0.02151 0.02183 0.02203 0.02212 Eigenvalues --- 0.02264 0.02341 0.02377 0.02461 0.02589 Eigenvalues --- 0.02636 0.03557 0.06778 0.06828 0.07077 Eigenvalues --- 0.07150 0.12688 0.13208 0.14067 0.14790 Eigenvalues --- 0.14960 0.15525 0.15935 0.15993 0.16002 Eigenvalues --- 0.16006 0.16008 0.16030 0.16062 0.16179 Eigenvalues --- 0.17646 0.20123 0.20687 0.21908 0.22164 Eigenvalues --- 0.22917 0.22987 0.23255 0.24089 0.24803 Eigenvalues --- 0.25633 0.27022 0.30597 0.30966 0.31792 Eigenvalues --- 0.32761 0.33532 0.34216 0.34343 0.34452 Eigenvalues --- 0.34520 0.34671 0.35078 0.35365 0.35401 Eigenvalues --- 0.35588 0.35597 0.35687 0.35839 0.35922 Eigenvalues --- 0.36203 0.39220 0.42033 0.42599 0.42876 Eigenvalues --- 0.45003 0.45669 0.45819 0.46263 0.47870 Eigenvalues --- 0.48484 0.50451 0.894931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.97D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41327 0.41190 0.40683 0.40647 0.40546 D61 A39 A38 A51 A49 1 0.40510 -0.00701 0.00699 -0.00552 0.00517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.08400238D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44693 -0.45501 0.00808 Iteration 1 RMS(Cart)= 0.00173038 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63839 -0.00001 0.00003 0.00001 0.00004 2.63843 R2 2.62725 0.00001 -0.00001 -0.00002 -0.00003 2.62722 R3 2.04846 0.00000 -0.00001 0.00001 0.00000 2.04846 R4 2.81830 0.00000 -0.00000 -0.00000 -0.00001 2.81829 R5 2.63803 0.00002 -0.00001 0.00001 0.00001 2.63803 R6 2.63903 0.00001 -0.00000 0.00004 0.00003 2.63906 R7 2.64534 0.00000 0.00003 -0.00002 0.00001 2.64535 R8 2.62602 -0.00001 -0.00001 -0.00001 -0.00002 2.62600 R9 2.04765 -0.00000 -0.00000 0.00000 -0.00000 2.04765 R10 2.64073 0.00000 0.00003 -0.00002 0.00001 2.64073 R11 2.04564 0.00000 -0.00001 0.00001 0.00000 2.04564 R12 2.64321 -0.00001 -0.00002 -0.00000 -0.00002 2.64319 R13 2.83002 -0.00000 -0.00006 0.00005 -0.00001 2.83001 R14 2.61833 -0.00000 -0.00000 -0.00000 -0.00001 2.61832 R15 2.04560 0.00000 0.00000 -0.00000 0.00000 2.04560 R16 2.04788 0.00000 -0.00000 0.00001 0.00000 2.04788 R17 2.29816 -0.00000 0.00003 -0.00003 -0.00000 2.29816 R18 2.86519 0.00000 0.00003 -0.00002 0.00000 2.86519 R19 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R20 2.05560 0.00000 0.00000 -0.00000 0.00000 2.05560 R21 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R22 2.63750 -0.00001 0.00001 0.00001 0.00002 2.63752 R23 2.05012 -0.00000 0.00000 0.00000 0.00000 2.05012 R24 2.63713 0.00001 -0.00004 0.00000 -0.00004 2.63710 R25 2.84953 0.00000 0.00001 -0.00000 0.00001 2.84953 R26 2.62759 -0.00002 0.00002 -0.00001 0.00001 2.62760 R27 2.05009 -0.00000 -0.00000 -0.00000 -0.00001 2.05008 R28 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R29 2.06283 -0.00000 0.00001 0.00001 0.00003 2.06286 R30 2.06852 0.00000 0.00002 -0.00001 0.00001 2.06852 R31 2.06273 0.00000 -0.00003 0.00000 -0.00003 2.06270 A1 2.10758 -0.00000 0.00002 -0.00000 0.00001 2.10759 A2 2.08585 0.00000 0.00001 -0.00001 -0.00000 2.08584 A3 2.08975 0.00000 -0.00002 0.00002 -0.00001 2.08974 A4 2.10887 0.00001 0.00006 -0.00003 0.00003 2.10889 A5 2.06339 0.00000 -0.00003 0.00001 -0.00002 2.06337 A6 2.11071 -0.00000 -0.00003 0.00003 -0.00000 2.11071 A7 2.10706 -0.00001 0.00002 -0.00008 -0.00005 2.10700 A8 2.10806 0.00002 0.00002 0.00006 0.00009 2.10815 A9 2.06793 -0.00000 -0.00005 0.00001 -0.00003 2.06789 A10 2.10761 -0.00000 0.00002 -0.00000 0.00002 2.10763 A11 2.08378 -0.00000 0.00002 -0.00003 -0.00001 2.08377 A12 2.09179 0.00000 -0.00004 0.00003 -0.00000 2.09179 A13 2.10580 -0.00000 0.00002 -0.00003 -0.00000 2.10580 A14 2.07559 0.00000 -0.00000 0.00002 0.00002 2.07561 A15 2.10179 -0.00000 -0.00002 0.00001 -0.00001 2.10178 A16 2.07019 0.00000 -0.00004 0.00005 0.00000 2.07020 A17 2.14169 -0.00000 0.00000 -0.00002 -0.00002 2.14168 A18 2.07130 0.00000 0.00004 -0.00003 0.00001 2.07131 A19 2.10616 0.00000 0.00002 -0.00002 0.00000 2.10616 A20 2.06613 0.00000 0.00004 -0.00001 0.00004 2.06617 A21 2.11089 -0.00000 -0.00006 0.00003 -0.00004 2.11085 A22 2.10866 0.00000 0.00002 -0.00001 0.00002 2.10867 A23 2.08175 -0.00000 -0.00006 0.00004 -0.00003 2.08172 A24 2.09277 0.00000 0.00004 -0.00003 0.00001 2.09279 A25 2.10606 0.00000 0.00000 -0.00000 0.00000 2.10606 A26 2.07633 -0.00000 0.00007 -0.00008 -0.00001 2.07633 A27 2.10080 0.00000 -0.00007 0.00008 0.00001 2.10080 A28 1.93648 0.00000 0.00001 -0.00001 -0.00001 1.93647 A29 1.89716 -0.00000 -0.00001 0.00000 -0.00001 1.89714 A30 1.93625 0.00000 0.00003 -0.00001 0.00002 1.93627 A31 1.90960 0.00000 -0.00001 0.00001 -0.00001 1.90960 A32 1.87461 -0.00000 0.00001 -0.00000 0.00000 1.87461 A33 1.90952 -0.00000 -0.00001 0.00002 0.00000 1.90952 A34 2.11591 -0.00000 -0.00001 -0.00000 -0.00001 2.11590 A35 2.08167 -0.00000 -0.00005 0.00003 -0.00002 2.08165 A36 2.08559 0.00000 0.00006 -0.00002 0.00003 2.08563 A37 2.05594 0.00001 0.00000 0.00001 0.00001 2.05596 A38 2.11338 -0.00001 -0.00012 -0.00001 -0.00012 2.11325 A39 2.11372 -0.00000 0.00011 -0.00000 0.00011 2.11383 A40 2.11575 -0.00000 0.00000 -0.00001 -0.00001 2.11575 A41 2.08569 -0.00000 -0.00003 0.00000 -0.00003 2.08566 A42 2.08174 0.00000 0.00002 0.00001 0.00003 2.08177 A43 2.10775 -0.00000 0.00001 -0.00000 0.00001 2.10776 A44 2.08591 -0.00001 -0.00006 0.00000 -0.00005 2.08586 A45 2.08952 0.00001 0.00004 -0.00000 0.00004 2.08956 A46 1.94444 -0.00000 0.00000 0.00001 0.00001 1.94445 A47 1.93767 -0.00000 -0.00002 0.00001 -0.00002 1.93765 A48 1.94447 0.00000 0.00002 -0.00002 0.00000 1.94447 A49 1.87358 0.00000 -0.00006 -0.00000 -0.00006 1.87352 A50 1.88661 0.00000 0.00004 -0.00002 0.00002 1.88663 A51 1.87387 -0.00000 0.00002 0.00003 0.00005 1.87392 D1 -3.12732 -0.00020 -0.00003 0.00003 0.00001 -3.12731 D2 -0.00776 0.00017 0.00001 0.00004 0.00005 -0.00771 D3 0.00944 -0.00022 0.00007 -0.00006 0.00002 0.00946 D4 3.12900 0.00015 0.00011 -0.00005 0.00006 3.12906 D5 -0.00043 -0.00007 0.00009 -0.00011 -0.00001 -0.00044 D6 3.13676 -0.00005 0.00010 -0.00011 -0.00001 3.13675 D7 -3.13718 -0.00005 -0.00000 -0.00002 -0.00002 -3.13720 D8 0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00000 D9 1.67552 0.00098 -0.00000 0.00000 -0.00000 1.67552 D10 -1.44761 0.00060 -0.00011 0.00003 -0.00008 -1.44769 D11 -1.44344 0.00060 -0.00004 -0.00000 -0.00004 -1.44348 D12 1.71661 0.00022 -0.00015 0.00003 -0.00012 1.71649 D13 0.00944 -0.00017 -0.00008 0.00003 -0.00005 0.00939 D14 -3.13305 -0.00015 -0.00026 0.00015 -0.00011 -3.13315 D15 3.12897 0.00020 -0.00004 0.00003 -0.00001 3.12896 D16 -0.01351 0.00022 -0.00022 0.00015 -0.00006 -0.01358 D17 -3.13035 -0.00020 -0.00009 0.00003 -0.00005 -3.13041 D18 0.00983 -0.00022 -0.00009 0.00005 -0.00004 0.00979 D19 -0.00681 0.00017 0.00002 0.00001 0.00003 -0.00678 D20 3.13338 0.00015 0.00002 0.00002 0.00004 3.13342 D21 3.13075 0.00020 0.00006 -0.00000 0.00005 3.13080 D22 -0.01468 0.00022 -0.00002 0.00005 0.00003 -0.01465 D23 0.00721 -0.00017 -0.00005 0.00002 -0.00003 0.00719 D24 -3.13822 -0.00015 -0.00013 0.00008 -0.00005 -3.13827 D25 0.00273 -0.00007 0.00001 -0.00002 -0.00001 0.00272 D26 3.14121 -0.00005 0.00000 0.00000 0.00000 3.14122 D27 -3.13745 -0.00005 0.00001 -0.00004 -0.00003 -3.13748 D28 0.00103 -0.00003 0.00000 -0.00001 -0.00001 0.00102 D29 0.00110 -0.00003 -0.00001 0.00000 -0.00000 0.00109 D30 -3.14155 0.00000 -0.00004 0.00005 0.00001 -3.14154 D31 -3.13734 -0.00005 0.00000 -0.00002 -0.00002 -3.13736 D32 0.00320 -0.00002 -0.00003 0.00002 -0.00000 0.00319 D33 -0.00070 0.00003 -0.00003 0.00003 0.00000 -0.00069 D34 3.14116 0.00005 -0.00001 0.00002 0.00001 3.14117 D35 -3.14128 -0.00000 0.00000 -0.00001 -0.00001 -3.14129 D36 0.00057 0.00002 0.00002 -0.00002 -0.00001 0.00057 D37 3.14125 -0.00002 0.00024 -0.00020 0.00004 3.14129 D38 -0.00033 -0.00002 0.00027 -0.00022 0.00005 -0.00028 D39 -0.00140 0.00002 0.00021 -0.00016 0.00006 -0.00134 D40 3.14021 0.00002 0.00024 -0.00017 0.00007 3.14027 D41 -0.00353 0.00007 0.00006 -0.00004 0.00001 -0.00352 D42 -3.14126 0.00005 0.00013 -0.00010 0.00003 -3.14123 D43 3.13780 0.00005 0.00004 -0.00004 0.00001 3.13780 D44 0.00007 0.00002 0.00012 -0.00009 0.00003 0.00009 D45 1.04039 0.00000 -0.00002 0.00012 0.00010 1.04049 D46 3.14094 0.00000 -0.00004 0.00012 0.00008 3.14102 D47 -1.04193 -0.00000 -0.00005 0.00013 0.00009 -1.04185 D48 -2.10119 0.00000 0.00001 0.00011 0.00011 -2.10108 D49 -0.00064 0.00000 -0.00001 0.00011 0.00009 -0.00055 D50 2.09967 -0.00000 -0.00002 0.00012 0.00010 2.09977 D51 0.00692 -0.00003 -0.00014 0.00011 -0.00002 0.00689 D52 -3.11628 -0.00000 0.00001 -0.00012 -0.00010 -3.11638 D53 -3.13027 -0.00005 -0.00014 0.00012 -0.00003 -3.13029 D54 0.02972 -0.00003 0.00001 -0.00011 -0.00010 0.02962 D55 -0.00522 0.00003 0.00007 -0.00005 0.00002 -0.00520 D56 3.13391 0.00005 0.00005 -0.00007 -0.00002 3.13390 D57 3.11797 0.00000 -0.00008 0.00018 0.00010 3.11807 D58 -0.02608 0.00002 -0.00010 0.00016 0.00006 -0.02602 D59 -0.53485 -0.00001 -0.00647 0.00006 -0.00641 -0.54126 D60 1.55236 -0.00001 -0.00657 0.00007 -0.00650 1.54586 D61 -2.64323 -0.00002 -0.00655 0.00010 -0.00645 -2.64968 D62 2.62575 0.00001 -0.00632 -0.00017 -0.00649 2.61926 D63 -1.57022 0.00001 -0.00641 -0.00017 -0.00658 -1.57680 D64 0.51737 0.00001 -0.00639 -0.00013 -0.00652 0.51084 D65 -0.00299 0.00007 0.00003 -0.00002 0.00001 -0.00297 D66 3.13950 0.00005 0.00022 -0.00015 0.00007 3.13957 D67 3.14106 0.00005 0.00006 -0.00000 0.00005 3.14111 D68 0.00036 0.00003 0.00024 -0.00013 0.00011 0.00047 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.010904 0.001800 NO RMS Displacement 0.001731 0.001200 NO Predicted change in Energy=-9.782587D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289308 -1.000640 0.402960 2 6 0 -0.002985 -0.060129 1.394333 3 6 0 1.281157 -0.113821 2.150837 4 6 0 2.371610 0.667098 1.761765 5 6 0 3.572688 0.607799 2.458137 6 6 0 3.715543 -0.237793 3.561467 7 6 0 2.625156 -1.023550 3.948831 8 6 0 1.428299 -0.963810 3.253323 9 1 0 0.591315 -1.577846 3.564465 10 1 0 2.740055 -1.677516 4.803757 11 6 0 4.987940 -0.338033 4.344849 12 8 0 5.071193 -1.086614 5.299664 13 6 0 6.174563 0.509508 3.929589 14 1 0 5.926870 1.573532 3.966318 15 1 0 7.001553 0.307245 4.606671 16 1 0 6.479292 0.279854 2.905249 17 1 0 4.398865 1.225802 2.130536 18 1 0 2.276391 1.324564 0.905732 19 6 0 -1.479482 -0.939096 -0.312958 20 6 0 -2.422423 0.059572 -0.064876 21 6 0 -2.128191 1.001894 0.921456 22 6 0 -0.938634 0.946519 1.639285 23 1 0 -0.734081 1.692302 2.398922 24 1 0 -2.838442 1.794452 1.131942 25 6 0 -3.726307 0.104208 -0.820973 26 1 0 -3.615175 -0.295086 -1.830847 27 1 0 -4.493170 -0.492337 -0.316753 28 1 0 -4.106542 1.124341 -0.899678 29 1 0 -1.675278 -1.679692 -1.081163 30 1 0 0.427835 -1.784408 0.187407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396196 0.000000 3 C 2.511550 1.491376 0.000000 4 C 3.421722 2.510491 1.396531 0.000000 5 C 4.661099 3.789887 2.422041 1.389618 0.000000 6 C 5.157221 4.307607 2.816288 2.421551 1.397416 7 C 4.589971 3.789560 2.422132 2.775938 2.404431 8 C 3.328078 2.514171 1.399860 2.403006 2.775011 9 H 3.332233 2.714061 2.148859 3.385107 3.858704 10 H 5.385371 4.665231 3.407566 3.858326 3.379035 11 C 6.620188 5.804491 4.313259 3.811535 2.541106 12 O 7.260859 6.484795 5.022530 4.783303 3.631919 13 C 7.516601 6.701799 5.243846 4.380268 2.990750 14 H 7.613458 6.666868 5.265527 4.280368 2.957942 15 H 8.516948 7.714767 6.239499 5.446041 4.057542 16 H 7.329056 6.664711 5.267326 4.281421 2.959021 17 H 5.469966 4.644556 3.393392 2.134926 1.082505 18 H 3.498880 2.711394 2.147028 1.083568 2.145716 19 C 1.390266 2.422286 3.791107 4.659961 5.966261 20 C 2.427571 2.827950 4.319254 5.166087 6.527443 21 C 2.767756 2.422397 3.792078 4.589816 5.917493 22 C 2.396154 1.395988 2.512664 3.324274 4.597530 23 H 3.381364 2.148188 2.717500 3.332015 4.441611 24 H 3.852536 3.398255 4.653037 5.367704 6.653535 25 C 3.812041 4.335633 5.826996 6.646199 8.017574 26 H 4.068057 4.848186 6.313536 7.047996 8.418786 27 H 4.295208 4.824560 6.290877 7.265654 8.600488 28 H 4.558912 4.848158 6.313952 7.018461 8.397161 29 H 2.141179 3.398181 4.651697 5.474209 6.730558 30 H 1.083997 2.148352 2.715525 3.502391 4.557299 6 7 8 9 10 6 C 0.000000 7 C 1.398716 0.000000 8 C 2.419408 1.385557 0.000000 9 H 3.399493 2.142777 1.083694 0.000000 10 H 2.137209 1.082484 2.152655 2.482512 0.000000 11 C 1.497575 2.491889 3.775457 4.634270 2.656652 12 O 2.362121 2.794964 4.180104 4.829238 2.455461 13 C 2.596297 3.866385 5.015479 5.971853 4.164504 14 H 2.887000 4.200768 5.213790 6.209736 4.628866 15 H 3.491043 4.621322 5.874376 6.762464 4.705155 16 H 2.887367 4.200272 5.213481 6.209178 4.627907 17 H 2.157916 3.392908 3.857371 4.941056 4.281006 18 H 3.400742 3.859498 3.386310 4.281626 4.941868 19 C 6.518533 5.917603 4.601539 4.441914 6.673120 20 C 7.135364 6.539194 5.185154 4.993583 7.305631 21 C 6.531134 5.988467 4.685107 4.586531 6.778741 22 C 5.172885 4.681429 3.443378 3.524128 5.516539 23 H 4.987577 4.589394 3.529988 3.716050 5.404491 24 H 7.279240 6.762167 5.505756 5.390064 7.527046 25 C 8.643140 8.022715 6.656614 6.379908 8.753626 26 H 9.100536 8.536807 7.192538 6.960561 9.290750 27 H 9.082310 8.315525 6.930478 6.488002 8.941131 28 H 9.107262 8.569553 7.227880 7.021413 9.341063 29 H 7.259066 6.650195 5.378889 5.170075 7.357137 30 H 4.958359 4.422153 3.327785 3.387316 5.164153 11 12 13 14 15 11 C 0.000000 12 O 1.216132 0.000000 13 C 1.516193 2.375319 0.000000 14 H 2.163089 3.096187 1.093091 0.000000 15 H 2.130627 2.479793 1.087779 1.780022 0.000000 16 H 2.162952 3.095675 1.093102 1.761999 1.779984 17 H 2.774125 3.980285 2.627313 2.413671 3.707961 18 H 4.684469 5.738583 5.000377 4.770238 6.087614 19 C 7.992746 8.627550 8.870291 8.915130 9.883525 20 C 8.632338 9.286890 9.490331 9.394322 10.521218 21 C 8.009641 8.681112 8.844605 8.630293 9.869933 22 C 6.640364 7.324618 7.485590 7.276220 8.500625 23 H 6.375768 7.059595 7.174350 6.843909 8.162877 24 H 8.724823 9.393230 9.524294 9.214835 10.540922 25 C 10.139990 10.783147 10.989055 10.874782 12.024455 26 H 10.590310 11.266042 11.387228 11.320312 12.430582 27 H 10.566258 11.107401 11.525435 11.453809 12.530287 28 H 10.599680 11.293847 11.375454 11.160154 12.424866 29 H 8.697134 9.304922 9.566622 9.687785 10.563464 30 H 6.338051 6.941388 7.231242 7.469626 8.192599 16 17 18 19 20 16 H 0.000000 17 H 2.413125 0.000000 18 H 4.770101 2.452508 0.000000 19 C 8.670916 6.724017 4.551477 0.000000 20 C 9.386730 7.260159 4.961969 1.395715 0.000000 21 C 8.862592 6.641873 4.416413 2.389988 1.395491 22 C 7.554650 5.367330 3.319248 2.767547 2.427441 23 H 7.367776 5.161084 3.380501 3.851515 3.403911 24 H 9.605144 7.327972 5.141350 3.377394 2.148314 25 C 10.865994 8.717098 6.364209 2.528791 1.507908 26 H 11.165099 9.068103 6.694974 2.698133 2.160345 27 H 11.461784 9.381339 7.114953 3.046625 2.157785 28 H 11.280537 9.029642 6.636371 3.391675 2.160297 29 H 9.285921 7.460035 5.346868 1.084877 2.148512 30 H 6.947516 5.348476 3.687663 2.145408 3.404098 21 22 23 24 25 21 C 0.000000 22 C 1.390464 0.000000 23 H 2.145487 1.084012 0.000000 24 H 1.084854 2.141415 2.458457 0.000000 25 C 2.529006 3.812280 4.673669 2.731136 0.000000 26 H 3.386510 4.554917 5.490115 3.707776 1.091619 27 H 3.059251 4.304778 5.126236 3.172734 1.094616 28 H 2.691727 4.063692 4.751509 2.486886 1.091533 29 H 3.377354 3.852333 4.936313 4.280241 2.730699 30 H 3.851698 3.381295 4.281164 4.936492 4.673393 26 27 28 29 30 26 H 0.000000 27 H 1.761325 0.000000 28 H 1.767283 1.761513 0.000000 29 H 2.498471 3.151928 3.715721 0.000000 30 H 4.757874 5.112721 5.495739 2.458317 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2323163 0.1973571 0.1933648 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5332643676 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.65D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000016 -0.000403 0.000051 Rot= 1.000000 0.000083 -0.000000 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) = -655.455677304 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0043 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 -0.000450530 -0.000622509 0.000732728 2 6 0.000514264 0.001298382 -0.000782056 3 6 0.000277306 -0.001467520 -0.000573879 4 6 -0.000335814 0.000786966 0.000627666 5 6 -0.000001210 0.000001734 -0.000001945 6 6 -0.000002394 -0.000002653 0.000000683 7 6 0.000004180 0.000000661 0.000000205 8 6 -0.000001525 0.000002939 -0.000005492 9 1 0.000000547 -0.000001069 0.000000256 10 1 -0.000000242 -0.000000755 -0.000001112 11 6 0.000001055 -0.000000572 -0.000000134 12 8 0.000001419 -0.000000400 -0.000001129 13 6 0.000000177 -0.000000288 0.000000188 14 1 0.000000147 -0.000000915 -0.000000098 15 1 0.000000892 -0.000000732 -0.000000689 16 1 0.000000405 -0.000000110 -0.000000225 17 1 -0.000000206 -0.000000767 0.000000136 18 1 -0.000001113 0.000000213 -0.000000261 19 6 -0.000005089 0.000002398 -0.000001444 20 6 0.000001614 -0.000002694 -0.000002381 21 6 0.000004270 0.000002609 0.000004339 22 6 -0.000005097 0.000004062 0.000000441 23 1 0.000000780 -0.000000921 0.000000850 24 1 -0.000001026 -0.000000950 0.000001185 25 6 -0.000001399 -0.000001044 0.000001307 26 1 -0.000000049 0.000001350 0.000000470 27 1 -0.000000560 0.000001116 -0.000000015 28 1 -0.000000420 0.000001186 0.000000897 29 1 -0.000000282 0.000000752 0.000000257 30 1 -0.000000098 -0.000000471 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467520 RMS 0.000286267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982145 RMS 0.000125548 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 9 out of 31 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= -9.26D-09 DEPred=-9.78D-09 R= 9.47D-01 Trust test= 9.47D-01 RLast= 1.59D-02 DXMaxT set to 9.80D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00005 0.00141 0.00419 0.01000 0.01631 Eigenvalues --- 0.01725 0.01760 0.01899 0.01956 0.02076 Eigenvalues --- 0.02114 0.02151 0.02184 0.02202 0.02215 Eigenvalues --- 0.02265 0.02342 0.02379 0.02459 0.02588 Eigenvalues --- 0.02636 0.03557 0.06776 0.06839 0.07052 Eigenvalues --- 0.07149 0.12553 0.13065 0.13658 0.14671 Eigenvalues --- 0.14922 0.15508 0.15927 0.15996 0.16004 Eigenvalues --- 0.16005 0.16010 0.16032 0.16093 0.16194 Eigenvalues --- 0.17619 0.20002 0.20678 0.21809 0.22158 Eigenvalues --- 0.22778 0.22956 0.23022 0.24088 0.24406 Eigenvalues --- 0.25616 0.27036 0.30547 0.30950 0.31799 Eigenvalues --- 0.32694 0.33510 0.34214 0.34322 0.34457 Eigenvalues --- 0.34519 0.34668 0.35077 0.35364 0.35399 Eigenvalues --- 0.35587 0.35596 0.35687 0.35838 0.35921 Eigenvalues --- 0.36202 0.38222 0.42044 0.42623 0.42888 Eigenvalues --- 0.45031 0.45709 0.45800 0.46261 0.47882 Eigenvalues --- 0.48694 0.50434 0.894991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.78D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41316 0.41204 0.40691 0.40611 0.40579 D61 A39 A38 A51 A49 1 0.40499 -0.00701 0.00693 -0.00558 0.00514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.09991378D-09. 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: 0.86691 0.13309 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024049 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63843 -0.00001 -0.00000 -0.00002 -0.00002 2.63841 R2 2.62722 0.00000 0.00000 0.00001 0.00002 2.62724 R3 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R4 2.81829 -0.00000 0.00000 -0.00001 -0.00000 2.81829 R5 2.63803 0.00000 -0.00000 0.00002 0.00002 2.63806 R6 2.63906 0.00000 -0.00000 0.00001 0.00001 2.63907 R7 2.64535 -0.00001 -0.00000 -0.00001 -0.00001 2.64534 R8 2.62600 -0.00000 0.00000 -0.00001 -0.00000 2.62599 R9 2.04765 0.00000 0.00000 -0.00000 0.00000 2.04765 R10 2.64073 0.00000 -0.00000 0.00001 0.00001 2.64074 R11 2.04564 -0.00000 -0.00000 -0.00000 -0.00000 2.04564 R12 2.64319 -0.00000 0.00000 -0.00001 -0.00001 2.64318 R13 2.83001 0.00000 0.00000 0.00000 0.00000 2.83001 R14 2.61832 0.00000 0.00000 0.00000 0.00000 2.61833 R15 2.04560 -0.00000 -0.00000 -0.00000 -0.00000 2.04560 R16 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04789 R17 2.29816 -0.00000 0.00000 0.00000 0.00000 2.29816 R18 2.86519 0.00000 -0.00000 0.00000 0.00000 2.86519 R19 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R20 2.05560 0.00000 -0.00000 0.00000 0.00000 2.05561 R21 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R22 2.63752 -0.00000 -0.00000 -0.00001 -0.00002 2.63750 R23 2.05012 -0.00000 -0.00000 -0.00000 -0.00000 2.05012 R24 2.63710 0.00000 0.00001 0.00001 0.00002 2.63711 R25 2.84953 0.00000 -0.00000 0.00000 0.00000 2.84954 R26 2.62760 -0.00000 -0.00000 -0.00002 -0.00002 2.62758 R27 2.05008 -0.00000 0.00000 -0.00000 0.00000 2.05008 R28 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R29 2.06286 -0.00000 -0.00000 -0.00000 -0.00001 2.06285 R30 2.06852 -0.00000 -0.00000 0.00000 0.00000 2.06853 R31 2.06270 0.00000 0.00000 0.00000 0.00001 2.06270 A1 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A2 2.08584 0.00000 0.00000 0.00001 0.00001 2.08585 A3 2.08974 0.00000 0.00000 -0.00001 -0.00001 2.08974 A4 2.10889 0.00000 -0.00000 0.00002 0.00002 2.10891 A5 2.06337 0.00001 0.00000 -0.00001 -0.00000 2.06337 A6 2.11071 -0.00000 0.00000 -0.00002 -0.00002 2.11069 A7 2.10700 -0.00001 0.00001 -0.00003 -0.00002 2.10698 A8 2.10815 0.00001 -0.00001 0.00004 0.00003 2.10818 A9 2.06789 0.00001 0.00000 -0.00001 -0.00001 2.06789 A10 2.10763 -0.00000 -0.00000 0.00001 0.00000 2.10763 A11 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08377 A12 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A13 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A14 2.07561 0.00000 -0.00000 0.00001 0.00000 2.07561 A15 2.10178 0.00000 0.00000 -0.00001 -0.00000 2.10177 A16 2.07020 0.00000 -0.00000 -0.00000 -0.00001 2.07019 A17 2.14168 0.00000 0.00000 -0.00000 0.00000 2.14168 A18 2.07131 -0.00000 -0.00000 0.00001 0.00000 2.07131 A19 2.10616 0.00000 -0.00000 0.00000 0.00000 2.10617 A20 2.06617 0.00000 -0.00001 0.00001 0.00001 2.06618 A21 2.11085 -0.00000 0.00001 -0.00002 -0.00001 2.11084 A22 2.10867 -0.00000 -0.00000 0.00001 0.00000 2.10867 A23 2.08172 0.00000 0.00000 -0.00000 -0.00000 2.08172 A24 2.09279 0.00000 -0.00000 -0.00000 -0.00000 2.09278 A25 2.10606 0.00000 -0.00000 0.00000 0.00000 2.10606 A26 2.07633 0.00000 0.00000 0.00001 0.00001 2.07634 A27 2.10080 -0.00000 -0.00000 -0.00001 -0.00001 2.10079 A28 1.93647 -0.00000 0.00000 -0.00000 0.00000 1.93647 A29 1.89714 0.00000 0.00000 -0.00000 0.00000 1.89714 A30 1.93627 0.00000 -0.00000 0.00001 0.00000 1.93627 A31 1.90960 0.00000 0.00000 -0.00000 0.00000 1.90960 A32 1.87461 0.00000 -0.00000 0.00000 0.00000 1.87461 A33 1.90952 -0.00000 -0.00000 -0.00001 -0.00001 1.90952 A34 2.11590 -0.00000 0.00000 -0.00000 0.00000 2.11590 A35 2.08165 -0.00000 0.00000 -0.00001 -0.00000 2.08164 A36 2.08563 0.00000 -0.00000 0.00001 0.00000 2.08563 A37 2.05596 0.00000 -0.00000 0.00000 0.00000 2.05596 A38 2.11325 -0.00000 0.00002 -0.00000 0.00001 2.11327 A39 2.11383 -0.00000 -0.00001 -0.00000 -0.00002 2.11381 A40 2.11575 -0.00000 0.00000 -0.00000 -0.00000 2.11574 A41 2.08566 -0.00000 0.00000 -0.00001 -0.00001 2.08566 A42 2.08177 0.00000 -0.00000 0.00001 0.00001 2.08178 A43 2.10776 -0.00000 -0.00000 0.00000 0.00000 2.10776 A44 2.08586 0.00000 0.00001 -0.00002 -0.00002 2.08585 A45 2.08956 0.00000 -0.00001 0.00002 0.00001 2.08957 A46 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94444 A47 1.93765 0.00000 0.00000 0.00001 0.00001 1.93766 A48 1.94447 -0.00000 -0.00000 -0.00000 -0.00000 1.94447 A49 1.87352 0.00000 0.00001 0.00001 0.00002 1.87353 A50 1.88663 0.00000 -0.00000 0.00000 0.00000 1.88664 A51 1.87392 -0.00000 -0.00001 -0.00001 -0.00002 1.87390 D1 -3.12731 -0.00020 -0.00000 0.00001 0.00001 -3.12729 D2 -0.00771 0.00017 -0.00001 0.00002 0.00001 -0.00770 D3 0.00946 -0.00022 -0.00000 0.00003 0.00003 0.00948 D4 3.12906 0.00015 -0.00001 0.00003 0.00002 3.12908 D5 -0.00044 -0.00007 0.00000 0.00000 0.00001 -0.00044 D6 3.13675 -0.00005 0.00000 0.00001 0.00001 3.13676 D7 -3.13720 -0.00005 0.00000 -0.00001 -0.00001 -3.13721 D8 -0.00000 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 D9 1.67552 0.00098 0.00000 0.00000 -0.00000 1.67552 D10 -1.44769 0.00060 0.00001 -0.00003 -0.00002 -1.44771 D11 -1.44348 0.00060 0.00001 -0.00000 0.00000 -1.44348 D12 1.71649 0.00022 0.00002 -0.00003 -0.00001 1.71648 D13 0.00939 -0.00017 0.00001 -0.00002 -0.00001 0.00937 D14 -3.13315 -0.00015 0.00001 -0.00005 -0.00003 -3.13319 D15 3.12896 0.00020 0.00000 -0.00002 -0.00001 3.12895 D16 -0.01358 0.00022 0.00001 -0.00004 -0.00004 -0.01361 D17 -3.13041 -0.00020 0.00001 -0.00003 -0.00002 -3.13043 D18 0.00979 -0.00022 0.00001 -0.00002 -0.00002 0.00978 D19 -0.00678 0.00017 -0.00000 -0.00000 -0.00000 -0.00679 D20 3.13342 0.00015 -0.00001 0.00001 -0.00000 3.13342 D21 3.13080 0.00020 -0.00001 0.00002 0.00001 3.13082 D22 -0.01465 0.00022 -0.00000 0.00001 0.00001 -0.01465 D23 0.00719 -0.00017 0.00000 -0.00001 -0.00000 0.00719 D24 -3.13827 -0.00015 0.00001 -0.00002 -0.00001 -3.13828 D25 0.00272 -0.00007 0.00000 0.00000 0.00001 0.00272 D26 3.14122 -0.00005 -0.00000 -0.00001 -0.00001 3.14121 D27 -3.13748 -0.00005 0.00000 -0.00000 0.00000 -3.13748 D28 0.00102 -0.00003 0.00000 -0.00001 -0.00001 0.00101 D29 0.00109 -0.00003 0.00000 -0.00000 -0.00000 0.00109 D30 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D31 -3.13736 -0.00005 0.00000 0.00001 0.00001 -3.13735 D32 0.00319 -0.00002 0.00000 0.00001 0.00001 0.00321 D33 -0.00069 0.00003 -0.00000 -0.00001 -0.00001 -0.00070 D34 3.14117 0.00005 -0.00000 0.00000 0.00000 3.14117 D35 -3.14129 -0.00000 0.00000 -0.00001 -0.00001 -3.14130 D36 0.00057 0.00002 0.00000 0.00000 0.00000 0.00057 D37 3.14129 -0.00002 -0.00001 0.00005 0.00004 3.14133 D38 -0.00028 -0.00002 -0.00001 0.00005 0.00005 -0.00023 D39 -0.00134 0.00002 -0.00001 0.00005 0.00004 -0.00130 D40 3.14027 0.00002 -0.00001 0.00006 0.00005 3.14032 D41 -0.00352 0.00007 -0.00000 0.00001 0.00001 -0.00351 D42 -3.14123 0.00005 -0.00000 0.00002 0.00002 -3.14121 D43 3.13780 0.00005 -0.00000 -0.00000 -0.00000 3.13780 D44 0.00009 0.00002 -0.00000 0.00001 0.00001 0.00010 D45 1.04049 -0.00000 -0.00001 -0.00000 -0.00001 1.04048 D46 3.14102 0.00000 -0.00001 -0.00000 -0.00001 3.14101 D47 -1.04185 -0.00000 -0.00001 -0.00001 -0.00002 -1.04186 D48 -2.10108 0.00000 -0.00001 0.00001 -0.00001 -2.10109 D49 -0.00055 0.00000 -0.00001 0.00001 -0.00001 -0.00055 D50 2.09977 -0.00000 -0.00001 0.00000 -0.00001 2.09976 D51 0.00689 -0.00003 0.00000 -0.00002 -0.00002 0.00687 D52 -3.11638 0.00000 0.00001 -0.00002 -0.00001 -3.11639 D53 -3.13029 -0.00005 0.00000 -0.00003 -0.00002 -3.13032 D54 0.02962 -0.00002 0.00001 -0.00003 -0.00001 0.02960 D55 -0.00520 0.00003 -0.00000 0.00002 0.00002 -0.00518 D56 3.13390 0.00005 0.00000 0.00003 0.00003 3.13392 D57 3.11807 -0.00000 -0.00001 0.00002 0.00001 3.11808 D58 -0.02602 0.00002 -0.00001 0.00003 0.00002 -0.02600 D59 -0.54126 -0.00002 0.00085 0.00000 0.00085 -0.54041 D60 1.54586 -0.00001 0.00086 0.00001 0.00088 1.54674 D61 -2.64968 -0.00001 0.00086 -0.00000 0.00086 -2.64882 D62 2.61926 0.00001 0.00086 0.00000 0.00086 2.62012 D63 -1.57680 0.00001 0.00088 0.00001 0.00089 -1.57591 D64 0.51084 0.00002 0.00087 -0.00000 0.00087 0.51171 D65 -0.00297 0.00007 -0.00000 0.00000 -0.00000 -0.00297 D66 3.13957 0.00005 -0.00001 0.00003 0.00002 3.13959 D67 3.14111 0.00005 -0.00001 -0.00001 -0.00001 3.14110 D68 0.00047 0.00003 -0.00001 0.00002 0.00001 0.00048 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-3.805074D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3903 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4914 -DE/DX = 0.0 ! ! R5 R(2,22) 1.396 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3965 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3999 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3896 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3974 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3987 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4976 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3856 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2161 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3957 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5079 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3905 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0849 -DE/DX = 0.0 ! ! R28 R(22,23) 1.084 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0946 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.7559 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.5101 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.7335 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8307 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.2223 -DE/DX = 0.0 ! ! A6 A(3,2,22) 120.9348 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7223 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.788 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.4816 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7581 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3913 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.8505 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6533 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.9234 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.423 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.6136 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7091 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.6773 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6742 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.383 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9429 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.818 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2738 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.9078 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6681 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9647 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3672 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9517 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6982 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9401 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4118 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4074 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.4075 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2322 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2697 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4976 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7977 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.0805 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1133 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2233 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4997 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2769 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.7658 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.5111 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.723 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4085 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0193 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4099 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3447 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.0962 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3676 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.1816 -DE/DX = -0.0002 ! ! D2 D(19,1,2,22) -0.4415 -DE/DX = 0.0002 ! ! D3 D(30,1,2,3) 0.5419 -DE/DX = -0.0002 ! ! D4 D(30,1,2,22) 179.2819 -DE/DX = 0.0001 ! ! D5 D(2,1,19,20) -0.0254 -DE/DX = -0.0001 ! ! D6 D(2,1,19,29) 179.7228 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) -179.7482 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 96.0001 -DE/DX = 0.001 ! ! D10 D(1,2,3,8) -82.9467 -DE/DX = 0.0006 ! ! D11 D(22,2,3,4) -82.7056 -DE/DX = 0.0006 ! ! D12 D(22,2,3,8) 98.3476 -DE/DX = 0.0002 ! ! D13 D(1,2,22,21) 0.5378 -DE/DX = -0.0002 ! ! D14 D(1,2,22,23) -179.5165 -DE/DX = -0.0001 ! ! D15 D(3,2,22,21) 179.2764 -DE/DX = 0.0002 ! ! D16 D(3,2,22,23) -0.7779 -DE/DX = 0.0002 ! ! D17 D(2,3,4,5) -179.3592 -DE/DX = -0.0002 ! ! D18 D(2,3,4,18) 0.5611 -DE/DX = -0.0002 ! ! D19 D(8,3,4,5) -0.3886 -DE/DX = 0.0002 ! ! D20 D(8,3,4,18) 179.5318 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 179.3818 -DE/DX = 0.0002 ! ! D22 D(2,3,8,9) -0.8395 -DE/DX = 0.0002 ! ! D23 D(4,3,8,7) 0.4119 -DE/DX = -0.0002 ! ! D24 D(4,3,8,9) -179.8094 -DE/DX = -0.0001 ! ! D25 D(3,4,5,6) 0.1556 -DE/DX = -0.0001 ! ! D26 D(3,4,5,17) 179.9785 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) -179.7644 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) 0.0585 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0626 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -179.9967 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.7576 -DE/DX = -0.0001 ! ! D32 D(17,5,6,11) 0.183 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0396 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.9756 -DE/DX = 0.0001 ! ! D35 D(11,6,7,8) -179.9827 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.0325 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) 179.9826 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0161 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.0768 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.9245 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.2016 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) -179.979 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.7827 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.0054 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.6157 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9674 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6933 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.383 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0313 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3079 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3949 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.5555 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.3527 -DE/DX = -0.0001 ! ! D54 D(29,19,20,25) 1.6969 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.2979 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.559 -DE/DX = 0.0001 ! ! D57 D(25,20,21,22) 178.6521 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.4909 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -31.012 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 88.5715 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -151.8152 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 150.0724 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -90.344 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 29.2693 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.1702 -DE/DX = 0.0001 ! ! D66 D(20,21,22,23) 179.8842 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) 179.9725 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0269 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03635645 RMS(Int)= 0.01317180 Iteration 2 RMS(Cart)= 0.00204579 RMS(Int)= 0.01315717 Iteration 3 RMS(Cart)= 0.00001938 RMS(Int)= 0.01315717 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.01315717 Iteration 1 RMS(Cart)= 0.02275989 RMS(Int)= 0.00778934 Iteration 2 RMS(Cart)= 0.01355336 RMS(Int)= 0.00867873 Iteration 3 RMS(Cart)= 0.00804861 RMS(Int)= 0.00988944 Iteration 4 RMS(Cart)= 0.00477248 RMS(Int)= 0.01076784 Iteration 5 RMS(Cart)= 0.00282750 RMS(Int)= 0.01133053 Iteration 6 RMS(Cart)= 0.00167438 RMS(Int)= 0.01167621 Iteration 7 RMS(Cart)= 0.00099126 RMS(Int)= 0.01188479 Iteration 8 RMS(Cart)= 0.00058674 RMS(Int)= 0.01200956 Iteration 9 RMS(Cart)= 0.00034727 RMS(Int)= 0.01208384 Iteration 10 RMS(Cart)= 0.00020552 RMS(Int)= 0.01212796 Iteration 11 RMS(Cart)= 0.00012163 RMS(Int)= 0.01215412 Iteration 12 RMS(Cart)= 0.00007198 RMS(Int)= 0.01216961 Iteration 13 RMS(Cart)= 0.00004260 RMS(Int)= 0.01217879 Iteration 14 RMS(Cart)= 0.00002521 RMS(Int)= 0.01218423 Iteration 15 RMS(Cart)= 0.00001492 RMS(Int)= 0.01218744 Iteration 16 RMS(Cart)= 0.00000883 RMS(Int)= 0.01218935 Iteration 17 RMS(Cart)= 0.00000522 RMS(Int)= 0.01219047 Iteration 18 RMS(Cart)= 0.00000309 RMS(Int)= 0.01219114 Iteration 19 RMS(Cart)= 0.00000183 RMS(Int)= 0.01219154 Iteration 20 RMS(Cart)= 0.00000108 RMS(Int)= 0.01219177 Iteration 21 RMS(Cart)= 0.00000064 RMS(Int)= 0.01219191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328578 -1.057719 0.410475 2 6 0 0.041297 -0.058830 1.314247 3 6 0 1.326081 -0.146630 2.066524 4 6 0 2.394854 0.697129 1.754260 5 6 0 3.579810 0.642164 2.478130 6 6 0 3.722155 -0.248990 3.544991 7 6 0 2.645045 -1.079152 3.872258 8 6 0 1.464327 -1.023354 3.149308 9 1 0 0.634242 -1.665300 3.420375 10 1 0 2.755482 -1.760858 4.705901 11 6 0 4.977110 -0.346085 4.356472 12 8 0 5.059042 -1.132886 5.280282 13 6 0 6.147698 0.553119 4.009085 14 1 0 5.867129 1.606980 4.084892 15 1 0 6.963281 0.345758 4.698373 16 1 0 6.484776 0.377260 2.984060 17 1 0 4.392298 1.302998 2.203518 18 1 0 2.296947 1.397459 0.933075 19 6 0 -1.541629 -0.991986 -0.265732 20 6 0 -2.433908 0.059475 -0.050276 21 6 0 -2.068326 1.045853 0.867036 22 6 0 -0.855555 0.986199 1.544658 23 1 0 -0.599857 1.761656 2.258014 24 1 0 -2.742554 1.874130 1.058210 25 6 0 -3.762764 0.110550 -0.761310 26 1 0 -3.705305 -0.354914 -1.747392 27 1 0 -4.532848 -0.421774 -0.193409 28 1 0 -4.105770 1.138816 -0.891005 29 1 0 -1.797789 -1.774034 -0.973230 30 1 0 0.343615 -1.888718 0.228457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396922 0.000000 3 C 2.512066 1.491409 0.000000 4 C 3.507468 2.510840 1.397038 0.000000 5 C 4.737119 3.790395 2.422996 1.389651 0.000000 6 C 5.185332 4.308259 2.817360 2.421485 1.397359 7 C 4.563642 3.789984 2.422795 2.775551 2.404227 8 C 3.273667 2.514512 1.400063 2.402520 2.774834 9 H 3.218023 2.714425 2.148932 3.384784 3.858573 10 H 5.334465 4.665514 3.408112 3.857971 3.378905 11 C 6.650386 5.805161 4.314354 3.811541 2.541112 12 O 7.262721 6.485429 5.023538 4.783271 3.631940 13 C 7.582014 6.702594 5.245110 4.380503 2.990953 14 H 7.680413 6.662711 5.269732 4.279763 2.957090 15 H 8.574789 7.715560 6.240761 5.446263 4.057734 16 H 7.423226 6.670597 5.265782 4.282777 2.960568 17 H 5.574464 4.645060 3.394389 2.135109 1.082704 18 H 3.632408 2.711831 2.147441 1.083694 2.145555 19 C 1.390349 2.423380 3.791808 4.735967 6.035592 20 C 2.427515 2.828879 4.319819 5.194217 6.549593 21 C 2.767705 2.422980 3.792465 4.563853 5.887277 22 C 2.396180 1.396251 2.513002 3.269962 4.545568 23 H 3.381695 2.148474 2.717988 3.217962 4.332590 24 H 3.852607 3.398782 4.653382 5.316275 6.595924 25 C 3.812030 4.336762 5.827446 6.677457 8.043008 26 H 4.068491 4.847507 6.316976 7.111983 8.480690 27 H 4.294764 4.829862 6.285703 7.282748 8.607225 28 H 4.559145 4.847232 6.316990 7.032115 8.406300 29 H 2.141572 3.399517 4.652646 5.578899 6.831433 30 H 1.084220 2.149145 2.716358 3.636243 4.683946 6 7 8 9 10 6 C 0.000000 7 C 1.398727 0.000000 8 C 2.419503 1.385592 0.000000 9 H 3.399510 2.142684 1.083795 0.000000 10 H 2.137268 1.082535 2.152667 2.482210 0.000000 11 C 1.497611 2.492062 3.775656 4.634339 2.656937 12 O 2.362154 2.795138 4.180314 4.829241 2.455738 13 C 2.596540 3.866730 5.015820 5.972115 4.164993 14 H 2.887392 4.200279 5.213314 6.207455 4.627130 15 H 3.491262 4.621687 5.874740 6.762719 4.705684 16 H 2.887716 4.201614 5.214780 6.212179 4.630758 17 H 2.158080 3.392966 3.857389 4.941104 4.281157 18 H 3.400606 3.859219 3.386043 4.281559 4.941603 19 C 6.540725 5.887173 4.549644 4.333031 6.616152 20 C 7.135700 6.517554 5.158109 4.943057 7.270805 21 C 6.509819 5.980207 4.687219 4.601496 6.773746 22 C 5.146111 4.683759 3.463388 3.573270 5.529862 23 H 4.937489 4.604928 3.579321 3.823363 5.445967 24 H 7.244597 6.757734 5.519597 5.432323 7.533073 25 C 8.642773 7.996584 6.625794 6.322483 8.710918 26 H 9.120730 8.510695 7.151894 6.874198 9.239234 27 H 9.063696 8.275503 6.892153 6.426867 8.883476 28 H 9.103872 8.554623 7.212842 6.994196 9.317202 29 H 7.294510 6.610627 5.310390 5.022984 7.279079 30 H 5.010253 4.385118 3.245955 3.212899 5.087333 11 12 13 14 15 11 C 0.000000 12 O 1.216221 0.000000 13 C 1.516417 2.375653 0.000000 14 H 2.163412 3.096583 1.093201 0.000000 15 H 2.130826 2.480148 1.087792 1.780053 0.000000 16 H 2.163285 3.096110 1.093263 1.762251 1.780120 17 H 2.774291 3.980522 2.627512 2.409793 3.708175 18 H 4.684321 5.738469 5.000303 4.766975 6.087546 19 C 8.017226 8.622470 8.932366 8.976205 9.938078 20 C 8.631748 9.272587 9.506106 9.402212 10.532748 21 C 7.984474 8.661583 8.810125 8.581428 9.835609 22 C 6.610692 7.309436 7.436834 7.213365 8.455192 23 H 6.320495 7.038154 7.075048 6.721854 8.072247 24 H 8.683380 9.366586 9.459879 9.130105 10.478070 25 C 10.138323 10.764350 11.007715 10.883925 12.037919 26 H 10.613273 11.260871 11.447411 11.379634 12.484292 27 H 10.542602 11.066677 11.518917 11.427127 12.517173 28 H 10.594322 11.280035 11.379259 11.155154 12.425538 29 H 8.737507 9.302345 9.662809 9.786053 10.649740 30 H 6.394489 6.951796 7.344596 7.589545 8.294155 16 17 18 19 20 16 H 0.000000 17 H 2.417581 0.000000 18 H 4.773390 2.452232 0.000000 19 C 8.766935 6.824634 4.677741 0.000000 20 C 9.426086 7.295411 5.013798 1.395763 0.000000 21 C 8.836535 6.602421 4.379909 2.390264 1.395727 22 C 7.504874 5.298529 3.237505 2.767929 2.427721 23 H 7.255047 5.013477 3.206178 3.852113 3.404315 24 H 9.544272 7.248727 5.063542 3.377820 2.148715 25 C 10.913799 8.758834 6.422397 2.528760 1.507991 26 H 11.258795 9.161306 6.803142 2.698643 2.160642 27 H 11.494469 9.400975 7.157142 3.045943 2.158157 28 H 11.302909 9.045452 6.662504 3.392065 2.160307 29 H 9.428101 7.607695 5.518989 1.085251 2.149011 30 H 7.102243 5.520846 3.887281 2.145343 3.404083 21 22 23 24 25 21 C 0.000000 22 C 1.390520 0.000000 23 H 2.145598 1.084246 0.000000 24 H 1.084976 2.141453 2.458319 0.000000 25 C 2.529313 3.812626 4.674018 2.731610 0.000000 26 H 3.387784 4.556013 5.492444 3.710381 1.091932 27 H 3.058160 4.304156 5.123013 3.169050 1.094947 28 H 2.692681 4.064437 4.753491 2.489676 1.091698 29 H 3.378097 3.853110 4.937315 4.281172 2.730878 30 H 3.851876 3.381648 4.281876 4.936796 4.673228 26 27 28 29 30 26 H 0.000000 27 H 1.761862 0.000000 28 H 1.767766 1.761952 0.000000 29 H 2.500369 3.149171 3.717288 0.000000 30 H 4.759232 5.109774 5.496925 2.458214 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2317724 0.1980069 0.1926997 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5170591583 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.26D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.09D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.011113 -0.001357 -0.025749 Rot= 0.999999 -0.001339 0.000114 0.000002 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) = -655.455890932 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0043 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 0.000106113 0.000479734 -0.000428188 2 6 -0.001419826 -0.004778358 0.002790462 3 6 -0.001477924 0.005509074 0.002152126 4 6 0.000358808 -0.000565922 -0.000404301 5 6 -0.000066307 0.000217171 -0.000111006 6 6 0.000123958 0.000038953 0.000080702 7 6 -0.000142266 -0.000017884 -0.000190326 8 6 0.000779672 -0.002470577 -0.001821038 9 1 0.000069133 -0.000029808 -0.000052705 10 1 -0.000079209 0.000120379 0.000053553 11 6 -0.000021874 -0.000018077 0.000018511 12 8 0.000025024 0.000073292 -0.000091610 13 6 -0.000052222 -0.000020031 -0.000051428 14 1 0.000020052 -0.000075375 -0.000003984 15 1 -0.000008559 -0.000005030 -0.000003634 16 1 -0.000044734 0.000016080 0.000094059 17 1 -0.000103071 -0.000071275 0.000049395 18 1 0.000110542 -0.000245006 -0.000143192 19 6 0.000109735 -0.000221797 0.000037701 20 6 -0.000021981 -0.000008015 0.000074736 21 6 0.000124278 -0.000139073 -0.000018589 22 6 0.001479487 0.001884382 -0.001974435 23 1 0.000003575 -0.000059084 -0.000153501 24 1 0.000002077 -0.000142418 0.000086248 25 6 -0.000109217 -0.000029513 -0.000065844 26 1 -0.000011216 0.000116894 0.000198283 27 1 0.000142428 0.000102415 -0.000101390 28 1 0.000011488 -0.000120437 -0.000014169 29 1 0.000034523 0.000198881 0.000160500 30 1 0.000057512 0.000260425 -0.000166934 ------------------------------------------------------------------- Cartesian Forces: Max 0.005509074 RMS 0.001007088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002398846 RMS 0.000347745 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 10 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00005 0.00141 0.00419 0.01003 0.01632 Eigenvalues --- 0.01726 0.01761 0.01900 0.01956 0.02076 Eigenvalues --- 0.02115 0.02151 0.02184 0.02202 0.02215 Eigenvalues --- 0.02265 0.02343 0.02380 0.02460 0.02592 Eigenvalues --- 0.02636 0.03557 0.06776 0.06840 0.07052 Eigenvalues --- 0.07149 0.12554 0.13063 0.13654 0.14665 Eigenvalues --- 0.14922 0.15509 0.15926 0.15996 0.16004 Eigenvalues --- 0.16005 0.16010 0.16031 0.16093 0.16189 Eigenvalues --- 0.17631 0.19996 0.20658 0.21801 0.22156 Eigenvalues --- 0.22768 0.22953 0.23016 0.24080 0.24385 Eigenvalues --- 0.25615 0.27037 0.30550 0.30950 0.31799 Eigenvalues --- 0.32692 0.33513 0.34214 0.34322 0.34457 Eigenvalues --- 0.34519 0.34668 0.35077 0.35364 0.35399 Eigenvalues --- 0.35587 0.35596 0.35687 0.35837 0.35921 Eigenvalues --- 0.36202 0.38222 0.42044 0.42621 0.42885 Eigenvalues --- 0.45028 0.45708 0.45799 0.46261 0.47880 Eigenvalues --- 0.48679 0.50419 0.894991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29670087D-03 EMin= 4.77690508D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08143858 RMS(Int)= 0.00175418 Iteration 2 RMS(Cart)= 0.00421655 RMS(Int)= 0.00030711 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00030710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030710 Iteration 1 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000494 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000538 Iteration 5 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000567 Iteration 6 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63980 -0.00030 0.00000 -0.00041 -0.00027 2.63953 R2 2.62738 -0.00022 0.00000 -0.00109 -0.00108 2.62630 R3 2.04888 -0.00014 0.00000 -0.00045 -0.00045 2.04843 R4 2.81835 -0.00080 0.00000 -0.00343 -0.00343 2.81492 R5 2.63853 -0.00014 0.00000 -0.00096 -0.00083 2.63771 R6 2.64002 -0.00010 0.00000 -0.00074 -0.00060 2.63941 R7 2.64574 -0.00003 0.00000 -0.00011 0.00003 2.64577 R8 2.62606 -0.00017 0.00000 -0.00038 -0.00038 2.62568 R9 2.04789 -0.00006 0.00000 -0.00021 -0.00021 2.04767 R10 2.64063 0.00007 0.00000 0.00020 0.00007 2.64069 R11 2.04601 -0.00013 0.00000 -0.00032 -0.00032 2.04570 R12 2.64321 0.00009 0.00000 0.00035 0.00021 2.64342 R13 2.83007 -0.00009 0.00000 -0.00023 -0.00023 2.82984 R14 2.61839 -0.00022 0.00000 -0.00035 -0.00035 2.61804 R15 2.04569 -0.00004 0.00000 -0.00009 -0.00009 2.04560 R16 2.04808 -0.00005 0.00000 -0.00017 -0.00017 2.04790 R17 2.29833 -0.00012 0.00000 -0.00024 -0.00024 2.29809 R18 2.86561 -0.00012 0.00000 -0.00048 -0.00048 2.86513 R19 2.06585 -0.00008 0.00000 -0.00019 -0.00019 2.06566 R20 2.05563 -0.00001 0.00000 -0.00007 -0.00007 2.05556 R21 2.06597 -0.00011 0.00000 -0.00029 -0.00029 2.06568 R22 2.63761 -0.00003 0.00000 0.00069 0.00056 2.63816 R23 2.05083 -0.00026 0.00000 -0.00066 -0.00066 2.05017 R24 2.63754 -0.00014 0.00000 -0.00062 -0.00076 2.63678 R25 2.84969 -0.00004 0.00000 -0.00051 -0.00051 2.84918 R26 2.62770 -0.00021 0.00000 0.00020 0.00019 2.62789 R27 2.05031 -0.00009 0.00000 -0.00025 -0.00025 2.05006 R28 2.04893 -0.00014 0.00000 -0.00039 -0.00039 2.04854 R29 2.06345 -0.00023 0.00000 -0.00044 -0.00044 2.06301 R30 2.06915 -0.00020 0.00000 -0.00071 -0.00071 2.06844 R31 2.06301 -0.00012 0.00000 -0.00041 -0.00041 2.06260 A1 2.10815 -0.00003 0.00000 -0.00105 -0.00081 2.10734 A2 2.08578 -0.00001 0.00000 -0.00014 -0.00026 2.08551 A3 2.08921 0.00004 0.00000 0.00121 0.00109 2.09030 A4 2.10870 0.00046 0.00000 -0.00050 -0.00217 2.10653 A5 2.06222 0.00016 0.00000 0.00232 0.00121 2.06343 A6 2.11083 -0.00056 0.00000 0.00324 0.00157 2.11239 A7 2.10684 0.00035 0.00000 0.00127 -0.00038 2.10646 A8 2.10834 -0.00052 0.00000 0.00127 -0.00038 2.10796 A9 2.06636 0.00024 0.00000 0.00283 0.00175 2.06811 A10 2.10833 -0.00006 0.00000 -0.00127 -0.00103 2.10730 A11 2.08353 0.00003 0.00000 0.00043 0.00031 2.08384 A12 2.09130 0.00003 0.00000 0.00085 0.00073 2.09203 A13 2.10573 -0.00006 0.00000 0.00030 0.00024 2.10598 A14 2.07559 0.00004 0.00000 -0.00023 -0.00022 2.07537 A15 2.10186 0.00002 0.00000 -0.00006 -0.00005 2.10181 A16 2.06997 0.00002 0.00000 0.00051 0.00032 2.07028 A17 2.14171 0.00003 0.00000 0.00005 0.00014 2.14185 A18 2.07149 -0.00005 0.00000 -0.00052 -0.00044 2.07105 A19 2.10624 0.00006 0.00000 -0.00004 -0.00009 2.10615 A20 2.06619 -0.00000 0.00000 -0.00053 -0.00051 2.06567 A21 2.11075 -0.00006 0.00000 0.00060 0.00061 2.11136 A22 2.10933 -0.00017 0.00000 -0.00112 -0.00090 2.10844 A23 2.08141 0.00010 0.00000 0.00074 0.00060 2.08201 A24 2.09244 0.00008 0.00000 0.00039 0.00025 2.09270 A25 2.10594 0.00003 0.00000 0.00011 0.00011 2.10605 A26 2.07635 0.00001 0.00000 -0.00046 -0.00046 2.07589 A27 2.10089 -0.00004 0.00000 0.00036 0.00036 2.10125 A28 1.93653 0.00000 0.00000 -0.00005 -0.00005 1.93649 A29 1.89713 -0.00001 0.00000 0.00015 0.00015 1.89728 A30 1.93629 -0.00001 0.00000 -0.00025 -0.00025 1.93604 A31 1.90948 0.00000 0.00000 0.00007 0.00007 1.90956 A32 1.87467 0.00000 0.00000 -0.00006 -0.00006 1.87461 A33 1.90951 0.00001 0.00000 0.00013 0.00013 1.90965 A34 2.11565 -0.00003 0.00000 0.00047 0.00042 2.11607 A35 2.08167 0.00004 0.00000 0.00029 0.00030 2.08196 A36 2.08587 -0.00002 0.00000 -0.00075 -0.00074 2.08512 A37 2.05600 -0.00002 0.00000 0.00013 -0.00008 2.05593 A38 2.11305 0.00007 0.00000 0.00016 0.00025 2.11330 A39 2.11387 -0.00004 0.00000 -0.00012 -0.00003 2.11384 A40 2.11578 0.00005 0.00000 0.00006 -0.00000 2.11578 A41 2.08581 -0.00002 0.00000 0.00001 0.00003 2.08584 A42 2.08159 -0.00003 0.00000 -0.00006 -0.00003 2.08156 A43 2.10821 -0.00012 0.00000 -0.00078 -0.00057 2.10764 A44 2.08563 0.00006 0.00000 0.00092 0.00079 2.08642 A45 2.08934 0.00006 0.00000 -0.00010 -0.00024 2.08911 A46 1.94442 -0.00001 0.00000 0.00009 0.00009 1.94451 A47 1.93772 -0.00001 0.00000 -0.00019 -0.00019 1.93753 A48 1.94420 0.00005 0.00000 0.00033 0.00033 1.94453 A49 1.87355 0.00001 0.00000 -0.00034 -0.00034 1.87320 A50 1.88678 -0.00003 0.00000 -0.00035 -0.00035 1.88644 A51 1.87398 -0.00002 0.00000 0.00044 0.00044 1.87442 D1 3.11352 0.00049 0.00000 0.05569 0.05560 -3.11406 D2 0.02899 -0.00068 0.00000 -0.04470 -0.04471 -0.01572 D3 -0.03808 0.00052 0.00000 0.05676 0.05669 0.01861 D4 -3.12260 -0.00065 0.00000 -0.04363 -0.04362 3.11696 D5 -0.01620 0.00026 0.00000 0.01691 0.01688 0.00068 D6 3.12611 0.00018 0.00000 0.00818 0.00817 3.13428 D7 3.13542 0.00023 0.00000 0.01585 0.01580 -3.13197 D8 -0.00546 0.00015 0.00000 0.00712 0.00709 0.00162 D9 1.88495 -0.00017 0.00000 0.00000 0.00000 1.88496 D10 -1.31926 0.00117 0.00000 0.10239 0.10235 -1.21691 D11 -1.31530 0.00105 0.00000 0.10316 0.10314 -1.21217 D12 1.76367 0.00240 0.00000 0.20556 0.20548 1.96915 D13 -0.02732 0.00072 0.00000 0.04755 0.04758 0.02026 D14 3.11847 0.00054 0.00000 0.03631 0.03636 -3.12835 D15 -3.11177 -0.00048 0.00000 -0.05284 -0.05296 3.11846 D16 0.03402 -0.00067 0.00000 -0.06408 -0.06418 -0.03016 D17 3.11038 0.00056 0.00000 0.05507 0.05509 -3.11772 D18 -0.03770 0.00059 0.00000 0.05671 0.05672 0.01902 D19 0.02992 -0.00073 0.00000 -0.04485 -0.04488 -0.01496 D20 -3.11816 -0.00070 0.00000 -0.04322 -0.04325 3.12178 D21 -3.11006 -0.00057 0.00000 -0.05423 -0.05425 3.11887 D22 0.03284 -0.00074 0.00000 -0.06530 -0.06531 -0.03247 D23 -0.02966 0.00075 0.00000 0.04578 0.04581 0.01615 D24 3.11323 0.00058 0.00000 0.03472 0.03475 -3.13520 D25 -0.01280 0.00030 0.00000 0.01877 0.01875 0.00595 D26 3.13070 0.00020 0.00000 0.00937 0.00936 3.14006 D27 3.13531 0.00026 0.00000 0.01712 0.01711 -3.13077 D28 -0.00438 0.00017 0.00000 0.00773 0.00772 0.00334 D29 -0.00524 0.00014 0.00000 0.00745 0.00745 0.00221 D30 -3.14071 -0.00001 0.00000 -0.00146 -0.00146 3.14102 D31 3.13442 0.00024 0.00000 0.01699 0.01697 -3.13179 D32 -0.00105 0.00009 0.00000 0.00807 0.00806 0.00702 D33 0.00551 -0.00013 0.00000 -0.00655 -0.00655 -0.00103 D34 -3.13059 -0.00016 0.00000 -0.01115 -0.01113 3.14146 D35 3.14123 0.00002 0.00000 0.00200 0.00200 -3.13995 D36 0.00513 -0.00001 0.00000 -0.00259 -0.00258 0.00254 D37 3.13775 0.00009 0.00000 0.00215 0.00214 3.13989 D38 -0.00382 0.00007 0.00000 0.00190 0.00190 -0.00192 D39 0.00228 -0.00006 0.00000 -0.00678 -0.00677 -0.00449 D40 -3.13928 -0.00008 0.00000 -0.00702 -0.00702 3.13689 D41 0.01222 -0.00033 0.00000 -0.02055 -0.02053 -0.00831 D42 -3.13069 -0.00016 0.00000 -0.00942 -0.00940 -3.14009 D43 -3.13500 -0.00030 0.00000 -0.01585 -0.01583 3.13236 D44 0.00528 -0.00013 0.00000 -0.00471 -0.00470 0.00058 D45 1.04059 0.00001 0.00000 0.00016 0.00016 1.04074 D46 3.14101 0.00001 0.00000 0.00032 0.00032 3.14133 D47 -1.04187 0.00001 0.00000 0.00042 0.00042 -1.04144 D48 -2.10098 -0.00000 0.00000 -0.00009 -0.00009 -2.10107 D49 -0.00055 -0.00000 0.00000 0.00007 0.00007 -0.00048 D50 2.09976 -0.00000 0.00000 0.00018 0.00018 2.09993 D51 0.00090 0.00014 0.00000 0.00900 0.00900 0.00990 D52 -3.11627 0.00002 0.00000 0.00119 0.00120 -3.11507 D53 -3.14140 0.00022 0.00000 0.01775 0.01772 -3.12368 D54 0.02461 0.00010 0.00000 0.00994 0.00992 0.03454 D55 0.00078 -0.00010 0.00000 -0.00612 -0.00611 -0.00532 D56 -3.13816 -0.00014 0.00000 -0.01131 -0.01131 3.13371 D57 3.11794 0.00002 0.00000 0.00169 0.00170 3.11964 D58 -0.02100 -0.00002 0.00000 -0.00350 -0.00350 -0.02451 D59 -0.54355 0.00006 0.00000 0.00084 0.00084 -0.54271 D60 1.54365 0.00006 0.00000 0.00034 0.00033 1.54398 D61 -2.65195 0.00007 0.00000 0.00100 0.00099 -2.65096 D62 2.62328 -0.00007 0.00000 -0.00723 -0.00722 2.61606 D63 -1.57271 -0.00007 0.00000 -0.00773 -0.00772 -1.58044 D64 0.51487 -0.00006 0.00000 -0.00707 -0.00707 0.50781 D65 0.01280 -0.00034 0.00000 -0.02272 -0.02272 -0.00992 D66 -3.13300 -0.00016 0.00000 -0.01145 -0.01148 3.13870 D67 -3.13143 -0.00030 0.00000 -0.01755 -0.01753 3.13422 D68 0.00595 -0.00011 0.00000 -0.00628 -0.00629 -0.00034 Item Value Threshold Converged? Maximum Force 0.002438 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.308541 0.001800 NO RMS Displacement 0.083632 0.001200 NO Predicted change in Energy=-7.205061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361543 -1.081396 0.523495 2 6 0 -0.012895 -0.063742 1.414455 3 6 0 1.272627 -0.117644 2.165066 4 6 0 2.323812 0.743189 1.841341 5 6 0 3.533164 0.674712 2.522041 6 6 0 3.725521 -0.262297 3.540728 7 6 0 2.676387 -1.131177 3.858714 8 6 0 1.471415 -1.063020 3.178462 9 1 0 0.666483 -1.741371 3.436028 10 1 0 2.830079 -1.855393 4.648437 11 6 0 5.009197 -0.376826 4.303311 12 8 0 5.135390 -1.205363 5.184498 13 6 0 6.152588 0.557674 3.959636 14 1 0 5.858593 1.601650 4.095813 15 1 0 6.995174 0.331708 4.609405 16 1 0 6.455603 0.436692 2.916356 17 1 0 4.328439 1.355250 2.245832 18 1 0 2.192164 1.468099 1.046782 19 6 0 -1.545365 -1.016059 -0.201609 20 6 0 -2.419788 0.063554 -0.064524 21 6 0 -2.060799 1.083760 0.817090 22 6 0 -0.875049 1.026619 1.541353 23 1 0 -0.619269 1.834429 2.217488 24 1 0 -2.716308 1.939446 0.939548 25 6 0 -3.719235 0.114523 -0.827459 26 1 0 -3.636525 -0.394017 -1.789931 27 1 0 -4.522364 -0.375333 -0.267898 28 1 0 -4.031888 1.143548 -1.013714 29 1 0 -1.789583 -1.816321 -0.892226 30 1 0 0.304282 -1.926580 0.391730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.508801 1.489593 0.000000 4 C 3.503849 2.508698 1.396718 0.000000 5 C 4.716655 3.787689 2.421835 1.389451 0.000000 6 C 5.145747 4.305370 2.816036 2.421509 1.397394 7 C 4.511672 3.787619 2.422031 2.776211 2.404578 8 C 3.226285 2.512658 1.400080 2.403511 2.775142 9 H 3.158363 2.713440 2.149243 3.385676 3.858845 10 H 5.272634 4.663813 3.407720 3.858591 3.378953 11 C 6.605170 5.802148 4.312914 3.811433 2.541128 12 O 7.208092 6.482389 5.022056 4.783150 3.631872 13 C 7.545032 6.699051 5.243144 4.379625 2.990278 14 H 7.658347 6.666151 5.264488 4.279518 2.956956 15 H 8.533042 7.712141 6.238931 5.445468 4.057124 16 H 7.382672 6.659399 5.266400 4.280338 2.958511 17 H 5.558742 4.642403 3.393218 2.134657 1.082537 18 H 3.646255 2.709982 2.147252 1.083582 2.145724 19 C 1.389777 2.422197 3.788058 4.715838 6.005700 20 C 2.427561 2.827846 4.317155 5.157127 6.519315 21 C 2.767954 2.422295 3.791060 4.515516 5.862303 22 C 2.396550 1.395815 2.512144 3.225373 4.529671 23 H 3.382022 2.148396 2.718935 3.161331 4.322082 24 H 3.852728 3.398050 4.652431 5.258048 6.569607 25 C 3.811745 4.335310 5.824757 6.635972 8.008136 26 H 4.068161 4.848491 6.310163 7.071420 8.434436 27 H 4.293863 4.823143 6.290281 7.250524 8.589405 28 H 4.559037 4.848284 6.311348 6.979007 8.363694 29 H 2.140953 3.398372 4.648620 5.562688 6.796624 30 H 1.083983 2.148658 2.711948 3.647950 4.661611 6 7 8 9 10 6 C 0.000000 7 C 1.398839 0.000000 8 C 2.419379 1.385406 0.000000 9 H 3.399461 2.142596 1.083704 0.000000 10 H 2.137006 1.082485 2.152824 2.482757 0.000000 11 C 1.497489 2.491728 3.775189 4.633932 2.655904 12 O 2.362009 2.794620 4.179613 4.828621 2.454458 13 C 2.595860 3.866054 5.015004 5.971358 4.163701 14 H 2.886591 4.201308 5.214339 6.210403 4.629086 15 H 3.490780 4.621200 5.874077 6.762159 4.704567 16 H 2.886481 4.198657 5.211523 6.207087 4.625817 17 H 2.157943 3.393078 3.857514 4.941209 4.280867 18 H 3.400767 3.859750 3.386754 4.282160 4.942110 19 C 6.508109 5.858555 4.530788 4.318652 6.585737 20 C 7.132239 6.541420 5.189179 5.003667 7.311324 21 C 6.535409 6.049657 4.760386 4.719986 6.873029 22 C 5.179194 4.758040 3.542966 3.691596 5.629204 23 H 5.002442 4.727557 3.699952 3.990532 5.605560 24 H 7.287728 6.857946 5.618235 5.587854 7.675876 25 C 8.639875 8.025956 6.661595 6.391885 8.761251 26 H 9.090269 8.503144 7.157062 6.902311 9.241491 27 H 9.085484 8.332001 6.948071 6.519913 8.967683 28 H 9.104764 8.597434 7.261516 7.085030 9.388300 29 H 7.244477 6.556352 5.269921 4.977114 7.213997 30 H 4.938715 4.275457 3.142261 3.071359 4.950179 11 12 13 14 15 11 C 0.000000 12 O 1.216095 0.000000 13 C 1.516162 2.375559 0.000000 14 H 2.163076 3.096382 1.093098 0.000000 15 H 2.130685 2.480346 1.087756 1.779985 0.000000 16 H 2.162764 3.095767 1.093109 1.762006 1.780049 17 H 2.774300 3.980410 2.626931 2.413402 3.707505 18 H 4.684485 5.738525 4.999854 4.770442 6.087082 19 C 7.979048 8.583617 8.891067 8.952029 9.894602 20 C 8.629121 9.286716 9.482807 9.391790 10.514705 21 C 8.016975 8.723501 8.809772 8.586908 9.846719 22 C 6.649994 7.374254 7.446857 7.224808 8.475627 23 H 6.396870 7.152593 7.107969 6.748702 8.121526 24 H 8.738618 9.463540 9.470351 9.143579 10.505501 25 C 10.136654 10.783789 10.980234 10.871289 12.016872 26 H 10.577164 11.235989 11.392540 11.348212 12.430254 27 H 10.571027 11.121591 11.519424 11.433052 12.527636 28 H 10.598278 11.312568 11.349052 11.141755 12.404622 29 H 8.676933 9.233369 9.604920 9.749751 10.585553 30 H 6.311769 6.843273 7.287259 7.551092 8.225368 16 17 18 19 20 16 H 0.000000 17 H 2.412090 0.000000 18 H 4.768230 2.452371 0.000000 19 C 8.709057 6.790777 4.658181 0.000000 20 C 9.370028 7.248778 4.947509 1.396056 0.000000 21 C 8.795152 6.552661 4.276467 2.390117 1.395326 22 C 7.481784 5.261233 3.138041 2.767630 2.427458 23 H 7.245405 4.970939 3.067394 3.851619 3.403739 24 H 9.502104 7.188611 4.932217 3.377627 2.148268 25 C 10.846532 8.703423 6.347408 2.528955 1.507724 26 H 11.166479 9.098789 6.744482 2.698639 2.160290 27 H 11.459258 9.362182 7.086008 3.045890 2.157500 28 H 11.221967 8.975774 6.564282 3.392081 2.160142 29 H 9.357588 7.572084 5.513753 1.084902 2.148529 30 H 7.056737 5.513795 3.939167 2.145296 3.404315 21 22 23 24 25 21 C 0.000000 22 C 1.390620 0.000000 23 H 2.145373 1.084038 0.000000 24 H 1.084845 2.141415 2.457993 0.000000 25 C 2.528709 3.812162 4.673282 2.731029 0.000000 26 H 3.385749 4.554274 5.489008 3.707008 1.091700 27 H 3.060303 4.306015 5.127801 3.174581 1.094570 28 H 2.690838 4.062963 4.750152 2.485847 1.091483 29 H 3.377245 3.852400 4.936388 4.280187 2.730551 30 H 3.851841 3.381396 4.281533 4.936621 4.673458 26 27 28 29 30 26 H 0.000000 27 H 1.761148 0.000000 28 H 1.767182 1.761763 0.000000 29 H 2.498002 3.151875 3.715308 0.000000 30 H 4.757978 5.112532 5.495755 2.458652 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2302649 0.1988460 0.1922568 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8811081409 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.24D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.24D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.018213 0.017309 0.023530 Rot= 0.999991 -0.003766 -0.001921 -0.000976 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456569718 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0043 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 -0.001328615 -0.001144479 0.001724135 2 6 0.002198559 0.001994667 -0.001387747 3 6 -0.000299478 -0.002695310 -0.001947644 4 6 -0.000479526 0.001713143 0.001745478 5 6 -0.000126408 0.000129052 -0.000219621 6 6 0.000130958 -0.000079182 0.000177230 7 6 -0.000132530 -0.000046955 -0.000131949 8 6 0.000439059 -0.000164377 0.000240281 9 1 -0.000033301 0.000047699 0.000036542 10 1 -0.000038522 -0.000012065 -0.000009413 11 6 -0.000170995 0.000116591 -0.000185796 12 8 0.000084526 -0.000074349 0.000117751 13 6 0.000021719 0.000007046 0.000020661 14 1 0.000007374 -0.000011804 0.000006973 15 1 0.000021843 -0.000005988 0.000003250 16 1 0.000020048 0.000004224 0.000010042 17 1 -0.000001235 -0.000031954 0.000001572 18 1 0.000024317 -0.000012808 0.000006209 19 6 -0.000067291 -0.000040252 -0.000093023 20 6 0.000050054 -0.000103883 -0.000064724 21 6 0.000302884 0.000204491 0.000242831 22 6 -0.000551902 0.000318576 -0.000356200 23 1 -0.000013213 -0.000079890 0.000090621 24 1 -0.000024241 -0.000009542 -0.000027087 25 6 0.000030277 -0.000067193 -0.000106137 26 1 0.000018661 0.000009254 0.000037643 27 1 -0.000042055 0.000020014 0.000024918 28 1 -0.000035946 0.000021437 0.000030431 29 1 0.000022561 -0.000001002 0.000028597 30 1 -0.000027581 -0.000005163 -0.000015826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002695310 RMS 0.000628138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200857 RMS 0.000295382 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 10 out of 31 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= -6.79D-04 DEPred=-7.21D-04 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 1.6481D+00 9.9269D-01 Trust test= 9.42D-01 RLast= 3.31D-01 DXMaxT set to 9.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00141 0.00419 0.01059 0.01634 Eigenvalues --- 0.01731 0.01762 0.01921 0.01955 0.02076 Eigenvalues --- 0.02114 0.02151 0.02184 0.02202 0.02215 Eigenvalues --- 0.02271 0.02344 0.02379 0.02458 0.02589 Eigenvalues --- 0.02638 0.03557 0.06775 0.06839 0.07052 Eigenvalues --- 0.07150 0.12551 0.13064 0.13665 0.14675 Eigenvalues --- 0.14922 0.15508 0.15928 0.15996 0.16004 Eigenvalues --- 0.16005 0.16010 0.16032 0.16093 0.16196 Eigenvalues --- 0.17610 0.20010 0.20674 0.21805 0.22150 Eigenvalues --- 0.22774 0.22954 0.23021 0.24085 0.24401 Eigenvalues --- 0.25616 0.27036 0.30547 0.30949 0.31799 Eigenvalues --- 0.32687 0.33485 0.34214 0.34324 0.34458 Eigenvalues --- 0.34519 0.34663 0.35077 0.35364 0.35397 Eigenvalues --- 0.35587 0.35596 0.35687 0.35837 0.35921 Eigenvalues --- 0.36204 0.38233 0.42042 0.42623 0.42888 Eigenvalues --- 0.45030 0.45709 0.45801 0.46266 0.47884 Eigenvalues --- 0.48710 0.50430 0.895031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.85468424D-06 EMin= 4.77887891D-05 Quartic linear search produced a step of 0.03815. Iteration 1 RMS(Cart)= 0.00892941 RMS(Int)= 0.00006127 Iteration 2 RMS(Cart)= 0.00006564 RMS(Int)= 0.00001251 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001251 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63953 0.00014 -0.00001 -0.00007 -0.00008 2.63945 R2 2.62630 0.00001 -0.00004 0.00062 0.00057 2.62687 R3 2.04843 -0.00001 -0.00002 0.00002 0.00000 2.04844 R4 2.81492 -0.00048 -0.00013 -0.00223 -0.00236 2.81256 R5 2.63771 0.00043 -0.00003 0.00203 0.00200 2.63971 R6 2.63941 0.00029 -0.00002 0.00105 0.00103 2.64044 R7 2.64577 0.00027 0.00000 0.00093 0.00093 2.64670 R8 2.62568 -0.00011 -0.00001 -0.00053 -0.00054 2.62514 R9 2.04767 -0.00002 -0.00001 0.00001 -0.00000 2.04767 R10 2.64069 0.00014 0.00000 0.00057 0.00057 2.64126 R11 2.04570 -0.00002 -0.00001 -0.00009 -0.00010 2.04560 R12 2.64342 0.00005 0.00001 -0.00008 -0.00007 2.64335 R13 2.82984 -0.00003 -0.00001 -0.00055 -0.00056 2.82929 R14 2.61804 -0.00015 -0.00001 -0.00041 -0.00042 2.61762 R15 2.04560 -0.00000 -0.00000 -0.00000 -0.00001 2.04559 R16 2.04790 0.00000 -0.00001 0.00006 0.00006 2.04796 R17 2.29809 0.00015 -0.00001 0.00034 0.00034 2.29842 R18 2.86513 0.00004 -0.00002 0.00028 0.00026 2.86539 R19 2.06566 -0.00001 -0.00001 0.00000 -0.00000 2.06565 R20 2.05556 0.00002 -0.00000 0.00008 0.00008 2.05564 R21 2.06568 -0.00001 -0.00001 -0.00005 -0.00006 2.06561 R22 2.63816 -0.00003 0.00002 -0.00081 -0.00079 2.63737 R23 2.05017 -0.00002 -0.00003 -0.00010 -0.00013 2.05004 R24 2.63678 0.00016 -0.00003 0.00096 0.00092 2.63771 R25 2.84918 0.00003 -0.00002 0.00013 0.00011 2.84929 R26 2.62789 -0.00027 0.00001 -0.00145 -0.00144 2.62645 R27 2.05006 0.00000 -0.00001 0.00004 0.00003 2.05009 R28 2.04854 -0.00001 -0.00001 0.00004 0.00003 2.04856 R29 2.06301 -0.00004 -0.00002 -0.00030 -0.00032 2.06269 R30 2.06844 0.00003 -0.00003 0.00022 0.00019 2.06863 R31 2.06260 0.00003 -0.00002 0.00025 0.00023 2.06284 A1 2.10734 0.00009 -0.00003 0.00078 0.00076 2.10810 A2 2.08551 -0.00001 -0.00001 0.00008 0.00006 2.08557 A3 2.09030 -0.00007 0.00004 -0.00086 -0.00082 2.08948 A4 2.10653 0.00027 -0.00008 0.00151 0.00136 2.10789 A5 2.06343 -0.00020 0.00005 -0.00146 -0.00146 2.06198 A6 2.11239 -0.00003 0.00006 -0.00013 -0.00014 2.11226 A7 2.10646 0.00009 -0.00001 -0.00006 -0.00014 2.10632 A8 2.10796 0.00017 -0.00001 0.00179 0.00171 2.10967 A9 2.06811 -0.00023 0.00007 -0.00174 -0.00172 2.06639 A10 2.10730 0.00010 -0.00004 0.00090 0.00087 2.10817 A11 2.08384 -0.00003 0.00001 -0.00032 -0.00032 2.08353 A12 2.09203 -0.00007 0.00003 -0.00058 -0.00055 2.09147 A13 2.10598 0.00003 0.00001 0.00025 0.00026 2.10624 A14 2.07537 -0.00000 -0.00001 0.00006 0.00005 2.07542 A15 2.10181 -0.00003 -0.00000 -0.00031 -0.00031 2.10150 A16 2.07028 -0.00005 0.00001 -0.00066 -0.00065 2.06963 A17 2.14185 0.00001 0.00001 0.00005 0.00006 2.14191 A18 2.07105 0.00004 -0.00002 0.00060 0.00059 2.07164 A19 2.10615 0.00005 -0.00000 0.00033 0.00032 2.10648 A20 2.06567 0.00002 -0.00002 0.00062 0.00060 2.06627 A21 2.11136 -0.00007 0.00002 -0.00095 -0.00093 2.11043 A22 2.10844 0.00011 -0.00003 0.00094 0.00092 2.10935 A23 2.08201 -0.00007 0.00002 -0.00084 -0.00082 2.08119 A24 2.09270 -0.00004 0.00001 -0.00011 -0.00010 2.09259 A25 2.10605 0.00004 0.00000 0.00017 0.00017 2.10622 A26 2.07589 0.00010 -0.00002 0.00079 0.00077 2.07666 A27 2.10125 -0.00013 0.00001 -0.00095 -0.00094 2.10031 A28 1.93649 -0.00000 -0.00000 -0.00019 -0.00020 1.93629 A29 1.89728 -0.00000 0.00001 -0.00019 -0.00019 1.89709 A30 1.93604 0.00003 -0.00001 0.00064 0.00063 1.93667 A31 1.90956 -0.00000 0.00000 -0.00016 -0.00015 1.90940 A32 1.87461 -0.00000 -0.00000 0.00010 0.00010 1.87471 A33 1.90965 -0.00002 0.00001 -0.00021 -0.00020 1.90944 A34 2.11607 -0.00001 0.00002 -0.00007 -0.00005 2.11602 A35 2.08196 -0.00002 0.00001 -0.00062 -0.00061 2.08135 A36 2.08512 0.00003 -0.00003 0.00068 0.00066 2.08578 A37 2.05593 0.00004 -0.00000 0.00004 0.00003 2.05596 A38 2.11330 -0.00005 0.00001 0.00031 0.00032 2.11362 A39 2.11384 0.00000 -0.00000 -0.00036 -0.00036 2.11348 A40 2.11578 -0.00001 -0.00000 -0.00015 -0.00015 2.11563 A41 2.08584 -0.00003 0.00000 -0.00048 -0.00047 2.08537 A42 2.08156 0.00004 -0.00000 0.00062 0.00062 2.08218 A43 2.10764 0.00010 -0.00002 0.00090 0.00088 2.10852 A44 2.08642 -0.00010 0.00003 -0.00152 -0.00149 2.08493 A45 2.08911 -0.00000 -0.00001 0.00061 0.00060 2.08970 A46 1.94451 -0.00003 0.00000 -0.00004 -0.00004 1.94447 A47 1.93753 0.00002 -0.00001 -0.00003 -0.00004 1.93749 A48 1.94453 0.00001 0.00001 0.00004 0.00005 1.94459 A49 1.87320 0.00002 -0.00001 0.00060 0.00059 1.87380 A50 1.88644 0.00002 -0.00001 0.00049 0.00048 1.88691 A51 1.87442 -0.00004 0.00002 -0.00106 -0.00105 1.87337 D1 -3.11406 -0.00038 0.00212 0.00328 0.00540 -3.10867 D2 -0.01572 0.00040 -0.00171 0.00142 -0.00028 -0.01600 D3 0.01861 -0.00045 0.00216 0.00308 0.00524 0.02385 D4 3.11696 0.00033 -0.00166 0.00122 -0.00044 3.11652 D5 0.00068 -0.00016 0.00064 0.00054 0.00119 0.00187 D6 3.13428 -0.00011 0.00031 0.00036 0.00067 3.13495 D7 -3.13197 -0.00009 0.00060 0.00074 0.00134 -3.13063 D8 0.00162 -0.00004 0.00027 0.00056 0.00083 0.00245 D9 1.88496 0.00220 0.00000 0.00000 -0.00000 1.88496 D10 -1.21691 0.00139 0.00390 0.00031 0.00421 -1.21270 D11 -1.21217 0.00140 0.00393 0.00194 0.00587 -1.20629 D12 1.96915 0.00059 0.00784 0.00225 0.01009 1.97924 D13 0.02026 -0.00041 0.00182 -0.00228 -0.00046 0.01980 D14 -3.12835 -0.00038 0.00139 -0.00423 -0.00284 -3.13119 D15 3.11846 0.00038 -0.00202 -0.00409 -0.00612 3.11234 D16 -0.03016 0.00041 -0.00245 -0.00604 -0.00849 -0.03865 D17 -3.11772 -0.00041 0.00210 0.00128 0.00338 -3.11434 D18 0.01902 -0.00048 0.00216 0.00042 0.00258 0.02160 D19 -0.01496 0.00039 -0.00171 0.00106 -0.00065 -0.01561 D20 3.12178 0.00032 -0.00165 0.00019 -0.00145 3.12032 D21 3.11887 0.00040 -0.00207 -0.00202 -0.00409 3.11478 D22 -0.03247 0.00044 -0.00249 -0.00276 -0.00525 -0.03772 D23 0.01615 -0.00040 0.00175 -0.00175 -0.00000 0.01615 D24 -3.13520 -0.00036 0.00133 -0.00249 -0.00116 -3.13636 D25 0.00595 -0.00017 0.00072 -0.00014 0.00058 0.00652 D26 3.14006 -0.00012 0.00036 -0.00062 -0.00026 3.13980 D27 -3.13077 -0.00009 0.00065 0.00073 0.00138 -3.12939 D28 0.00334 -0.00005 0.00029 0.00025 0.00055 0.00389 D29 0.00221 -0.00006 0.00028 -0.00010 0.00019 0.00239 D30 3.14102 0.00002 -0.00006 0.00001 -0.00004 3.14097 D31 -3.13179 -0.00010 0.00065 0.00038 0.00103 -3.13076 D32 0.00702 -0.00003 0.00031 0.00050 0.00080 0.00782 D33 -0.00103 0.00005 -0.00025 -0.00059 -0.00084 -0.00187 D34 3.14146 0.00012 -0.00042 0.00030 -0.00013 3.14134 D35 -3.13995 -0.00002 0.00008 -0.00070 -0.00062 -3.14058 D36 0.00254 0.00005 -0.00010 0.00019 0.00009 0.00263 D37 3.13989 -0.00003 0.00008 0.00261 0.00269 -3.14060 D38 -0.00192 -0.00003 0.00007 0.00322 0.00329 0.00137 D39 -0.00449 0.00004 -0.00026 0.00272 0.00246 -0.00202 D40 3.13689 0.00005 -0.00027 0.00333 0.00306 3.13995 D41 -0.00831 0.00018 -0.00078 0.00153 0.00074 -0.00756 D42 -3.14009 0.00014 -0.00036 0.00227 0.00192 -3.13817 D43 3.13236 0.00011 -0.00060 0.00062 0.00001 3.13237 D44 0.00058 0.00006 -0.00018 0.00136 0.00119 0.00177 D45 1.04074 0.00001 0.00001 0.00147 0.00148 1.04222 D46 3.14133 0.00000 0.00001 0.00104 0.00105 -3.14081 D47 -1.04144 -0.00001 0.00002 0.00105 0.00107 -1.04037 D48 -2.10107 0.00001 -0.00000 0.00208 0.00208 -2.09899 D49 -0.00048 0.00000 0.00000 0.00164 0.00165 0.00116 D50 2.09993 -0.00000 0.00001 0.00166 0.00167 2.10160 D51 0.00990 -0.00007 0.00034 -0.00161 -0.00127 0.00863 D52 -3.11507 -0.00000 0.00005 -0.00078 -0.00073 -3.11581 D53 -3.12368 -0.00012 0.00068 -0.00142 -0.00075 -3.12443 D54 0.03454 -0.00005 0.00038 -0.00059 -0.00021 0.03432 D55 -0.00532 0.00006 -0.00023 0.00075 0.00052 -0.00481 D56 3.13371 0.00013 -0.00043 0.00126 0.00083 3.13454 D57 3.11964 -0.00001 0.00006 -0.00008 -0.00001 3.11963 D58 -0.02451 0.00006 -0.00013 0.00043 0.00030 -0.02420 D59 -0.54271 -0.00004 0.00003 0.01782 0.01785 -0.52486 D60 1.54398 -0.00002 0.00001 0.01853 0.01855 1.56253 D61 -2.65096 -0.00006 0.00004 0.01719 0.01723 -2.63373 D62 2.61606 0.00004 -0.00028 0.01867 0.01840 2.63446 D63 -1.58044 0.00005 -0.00029 0.01939 0.01909 -1.56134 D64 0.50781 0.00002 -0.00027 0.01805 0.01778 0.52559 D65 -0.00992 0.00018 -0.00087 0.00120 0.00033 -0.00959 D66 3.13870 0.00015 -0.00044 0.00316 0.00272 3.14143 D67 3.13422 0.00012 -0.00067 0.00069 0.00002 3.13424 D68 -0.00034 0.00008 -0.00024 0.00265 0.00241 0.00207 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.047025 0.001800 NO RMS Displacement 0.008931 0.001200 NO Predicted change in Energy=-5.405740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365483 -1.084912 0.530658 2 6 0 -0.016604 -0.067602 1.421856 3 6 0 1.268132 -0.119374 2.171484 4 6 0 2.318145 0.743551 1.847171 5 6 0 3.529407 0.675420 2.523911 6 6 0 3.726864 -0.264037 3.539775 7 6 0 2.680023 -1.135515 3.858037 8 6 0 1.472853 -1.067112 3.182171 9 1 0 0.669354 -1.746552 3.441459 10 1 0 2.836406 -1.862012 4.645127 11 6 0 5.012906 -0.378110 4.297849 12 8 0 5.144603 -1.210598 5.174741 13 6 0 6.152736 0.561879 3.956724 14 1 0 5.856201 1.604041 4.101032 15 1 0 6.997859 0.333921 4.602564 16 1 0 6.453354 0.449003 2.911878 17 1 0 4.322902 1.357526 2.246657 18 1 0 2.183823 1.469676 1.054173 19 6 0 -1.546980 -1.017669 -0.198634 20 6 0 -2.418392 0.064478 -0.066715 21 6 0 -2.059919 1.085118 0.815380 22 6 0 -0.877753 1.025470 1.543821 23 1 0 -0.622944 1.831816 2.222089 24 1 0 -2.714042 1.942403 0.934151 25 6 0 -3.714900 0.118533 -0.834536 26 1 0 -3.635604 -0.407093 -1.787882 27 1 0 -4.525867 -0.351320 -0.268959 28 1 0 -4.014671 1.148145 -1.038598 29 1 0 -1.790453 -1.818717 -0.888498 30 1 0 0.298351 -1.932043 0.401362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396735 0.000000 3 C 2.508640 1.488345 0.000000 4 C 3.504047 2.507971 1.397263 0.000000 5 C 4.716141 3.786925 2.422656 1.389163 0.000000 6 C 5.145476 4.305546 2.817536 2.421700 1.397694 7 C 4.510999 3.787771 2.422898 2.775864 2.404335 8 C 3.226503 2.513208 1.400574 2.403173 2.774731 9 H 3.159339 2.714445 2.149205 3.385392 3.858464 10 H 5.271132 4.663588 3.408105 3.858252 3.379107 11 C 6.604421 5.802045 4.314129 3.811257 2.541172 12 O 7.207244 6.482951 5.023679 4.783334 3.632193 13 C 7.545663 6.699445 5.245049 4.380332 2.991271 14 H 7.660770 6.668000 5.267228 4.282309 2.960342 15 H 8.533013 7.712381 6.240624 5.446072 4.058027 16 H 7.383741 6.659384 5.268563 4.280223 2.958251 17 H 5.557977 4.641400 3.393891 2.134386 1.082485 18 H 3.646773 2.709298 2.147546 1.083580 2.145127 19 C 1.390081 2.422946 3.788041 4.714489 6.004041 20 C 2.427424 2.828758 4.316688 5.153531 6.516203 21 C 2.767890 2.423162 3.790217 4.510954 5.858967 22 C 2.396379 1.396875 2.511863 3.222618 4.528374 23 H 3.381498 2.148443 2.717695 3.158304 4.320921 24 H 3.852684 3.399139 4.651842 5.252976 6.566067 25 C 3.811906 4.336282 5.824377 6.631729 8.004328 26 H 4.065557 4.849209 6.309199 7.069987 8.432127 27 H 4.299575 4.824189 6.291263 7.246879 8.587302 28 H 4.556937 4.849372 6.310249 6.971077 8.356318 29 H 2.140797 3.398628 4.648247 5.561446 6.794568 30 H 1.083985 2.148661 2.712854 3.650854 4.663024 6 7 8 9 10 6 C 0.000000 7 C 1.398800 0.000000 8 C 2.419375 1.385183 0.000000 9 H 3.399395 2.142357 1.083735 0.000000 10 H 2.137345 1.082481 2.152065 2.481585 0.000000 11 C 1.497195 2.491875 3.775107 4.633841 2.657013 12 O 2.362007 2.795265 4.180032 4.829014 2.456136 13 C 2.596313 3.866604 5.015461 5.971753 4.164996 14 H 2.887699 4.201467 5.214701 6.210064 4.629117 15 H 3.490914 4.621393 5.874189 6.762138 4.705488 16 H 2.887287 4.200469 5.213161 6.209313 4.628958 17 H 2.157981 3.392764 3.857050 4.940776 4.281092 18 H 3.400729 3.859389 3.386613 4.282158 4.941757 19 C 6.508233 5.859865 4.533397 4.323620 6.587034 20 C 7.132942 6.545035 5.193991 5.012114 7.316127 21 C 6.536774 6.054422 4.765950 4.729015 6.879429 22 C 5.181618 4.762690 3.548019 3.698470 5.634770 23 H 5.004970 4.731909 3.703769 3.995199 5.610934 24 H 7.289920 6.864300 5.625021 5.598424 7.684555 25 C 8.640649 8.030436 6.667269 6.401903 8.767490 26 H 9.089023 8.502596 7.157750 6.904551 9.240525 27 H 9.089645 8.340978 6.957536 6.534845 8.979616 28 H 9.104237 8.602968 7.268781 7.098610 9.396969 29 H 7.243440 6.556028 5.271093 4.980400 7.213231 30 H 4.938277 4.272636 3.140137 3.068264 4.945318 11 12 13 14 15 11 C 0.000000 12 O 1.216273 0.000000 13 C 1.516298 2.375200 0.000000 14 H 2.163055 3.095387 1.093096 0.000000 15 H 2.130698 2.479412 1.087799 1.779921 0.000000 16 H 2.163312 3.096393 1.093075 1.762042 1.779929 17 H 2.774154 3.980469 2.627866 2.418778 3.708566 18 H 4.683958 5.738395 5.000117 4.773653 6.087360 19 C 7.978691 8.584153 8.890872 8.953636 9.894068 20 C 8.629571 9.289649 9.481545 9.391978 10.513826 21 C 8.018322 8.728086 8.808492 8.586603 9.846339 22 C 6.652412 7.379184 7.447469 7.226356 8.476993 23 H 6.399637 7.158145 7.108554 6.749935 8.123237 24 H 8.740994 9.470075 9.468978 9.142904 10.505498 25 C 10.137191 10.787437 10.978295 10.870720 12.015475 26 H 10.575145 11.234580 11.390830 11.349817 12.428090 27 H 10.575663 11.130599 11.520543 11.432743 12.529866 28 H 10.597371 11.316429 11.343417 11.138122 12.400060 29 H 8.675208 9.231884 9.604044 9.751000 10.583952 30 H 6.310654 6.840453 7.289312 7.555207 8.226062 16 17 18 19 20 16 H 0.000000 17 H 2.409722 0.000000 18 H 4.766732 2.451581 0.000000 19 C 8.708143 6.787968 4.655675 0.000000 20 C 9.366309 7.243528 4.940785 1.395637 0.000000 21 C 8.790663 6.546996 4.267816 2.390198 1.395815 22 C 7.479908 5.258427 3.132144 2.767387 2.427117 23 H 7.243063 4.968595 3.061554 3.851404 3.403783 24 H 9.496462 7.182154 4.922089 3.377464 2.148428 25 C 10.841504 8.696844 6.339380 2.528874 1.507781 26 H 11.162782 9.095559 6.742794 2.694598 2.160185 27 H 11.458688 9.356772 7.077192 3.053316 2.157601 28 H 11.210468 8.963920 6.550145 3.389069 2.160324 29 H 9.356589 7.569070 5.512020 1.084835 2.148501 30 H 7.060887 5.515740 3.943712 2.145070 3.403804 21 22 23 24 25 21 C 0.000000 22 C 1.389856 0.000000 23 H 2.145061 1.084052 0.000000 24 H 1.084860 2.141126 2.458395 0.000000 25 C 2.528927 3.811629 4.673167 2.730654 0.000000 26 H 3.389166 4.556119 5.492604 3.711990 1.091530 27 H 3.052875 4.300053 5.119005 3.160909 1.094672 28 H 2.694858 4.064996 4.754293 2.492834 1.091606 29 H 3.377583 3.852090 4.936114 4.280314 2.731180 30 H 3.851768 3.381615 4.281409 4.936569 4.673167 26 27 28 29 30 26 H 0.000000 27 H 1.761478 0.000000 28 H 1.767450 1.761266 0.000000 29 H 2.491216 3.165371 3.711057 0.000000 30 H 4.753343 5.120655 5.492104 2.457577 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297585 0.1988491 0.1921856 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8325191504 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.24D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.29D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.001325 0.001181 0.001436 Rot= 1.000000 -0.000485 -0.000196 -0.000218 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456574142 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0043 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 -0.001215792 -0.001270096 0.001838130 2 6 0.001183780 0.002667192 -0.001986920 3 6 0.000853436 -0.003055096 -0.001471249 4 6 -0.000912262 0.001682253 0.001610975 5 6 0.000037358 -0.000048314 0.000060819 6 6 0.000005058 0.000054774 -0.000094597 7 6 -0.000074781 -0.000039674 0.000046990 8 6 -0.000066971 0.000058764 -0.000072750 9 1 0.000018601 -0.000026609 0.000010132 10 1 0.000032837 0.000009296 0.000004294 11 6 0.000072539 -0.000036554 0.000081015 12 8 -0.000043231 0.000013440 -0.000035493 13 6 -0.000029511 0.000013267 -0.000009778 14 1 -0.000004254 0.000004950 -0.000011735 15 1 -0.000016013 -0.000007862 -0.000004749 16 1 -0.000002505 -0.000000482 -0.000014112 17 1 0.000011162 0.000016400 -0.000004855 18 1 -0.000002294 0.000001774 0.000000320 19 6 0.000153965 -0.000043605 0.000032098 20 6 -0.000069280 0.000067165 0.000015355 21 6 -0.000059974 -0.000014189 -0.000056570 22 6 0.000133677 -0.000096114 0.000097145 23 1 -0.000014590 0.000040009 -0.000035945 24 1 0.000008347 0.000003938 0.000006884 25 6 -0.000032242 0.000024144 0.000058282 26 1 -0.000002684 -0.000008093 -0.000019240 27 1 0.000020678 -0.000011243 -0.000016718 28 1 0.000019608 -0.000010109 -0.000013516 29 1 -0.000019323 0.000010002 -0.000012640 30 1 0.000014663 0.000000673 -0.000001572 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055096 RMS 0.000646108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002319621 RMS 0.000297289 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 10 out of 31 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= -4.42D-06 DEPred=-5.41D-06 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 1.6695D+00 1.4987D-01 Trust test= 8.18D-01 RLast= 5.00D-02 DXMaxT set to 9.93D-01 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00141 0.00423 0.01034 0.01635 Eigenvalues --- 0.01740 0.01781 0.01953 0.01974 0.02088 Eigenvalues --- 0.02120 0.02151 0.02186 0.02202 0.02215 Eigenvalues --- 0.02267 0.02343 0.02379 0.02472 0.02587 Eigenvalues --- 0.02630 0.03557 0.06777 0.06860 0.07084 Eigenvalues --- 0.07148 0.12670 0.13291 0.13989 0.14787 Eigenvalues --- 0.14958 0.15505 0.15946 0.15996 0.16003 Eigenvalues --- 0.16005 0.16009 0.16032 0.16089 0.16222 Eigenvalues --- 0.17766 0.20189 0.20626 0.21802 0.22148 Eigenvalues --- 0.22750 0.22955 0.23020 0.24058 0.24330 Eigenvalues --- 0.25719 0.27030 0.30631 0.30952 0.31782 Eigenvalues --- 0.32608 0.33385 0.34213 0.34393 0.34457 Eigenvalues --- 0.34519 0.34703 0.35080 0.35364 0.35398 Eigenvalues --- 0.35587 0.35595 0.35688 0.35859 0.35924 Eigenvalues --- 0.36195 0.38519 0.42051 0.42649 0.42885 Eigenvalues --- 0.45017 0.45710 0.45820 0.46348 0.47875 Eigenvalues --- 0.48590 0.50420 0.895491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.91D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41286 0.41200 0.40677 0.40620 0.40591 D61 A39 A38 A51 A49 1 0.40534 -0.00698 0.00692 -0.00528 0.00501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.42149547D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.22039 0.77961 Iteration 1 RMS(Cart)= 0.00567005 RMS(Int)= 0.00005321 Iteration 2 RMS(Cart)= 0.00005504 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 0.00001 0.00006 0.00021 0.00027 2.63971 R2 2.62687 -0.00007 -0.00045 0.00004 -0.00041 2.62646 R3 2.04844 0.00001 -0.00000 0.00004 0.00003 2.04847 R4 2.81256 -0.00001 0.00184 -0.00184 -0.00000 2.81256 R5 2.63971 -0.00008 -0.00156 0.00111 -0.00045 2.63926 R6 2.64044 -0.00002 -0.00080 0.00072 -0.00009 2.64036 R7 2.64670 -0.00006 -0.00073 0.00059 -0.00014 2.64656 R8 2.62514 0.00001 0.00042 -0.00035 0.00008 2.62522 R9 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R10 2.64126 -0.00005 -0.00044 0.00029 -0.00016 2.64110 R11 2.04560 0.00002 0.00008 -0.00002 0.00005 2.04565 R12 2.64335 0.00004 0.00006 0.00005 0.00011 2.64345 R13 2.82929 -0.00002 0.00043 -0.00033 0.00010 2.82939 R14 2.61762 -0.00001 0.00033 -0.00033 -0.00000 2.61761 R15 2.04559 0.00000 0.00000 -0.00000 0.00000 2.04560 R16 2.04796 0.00001 -0.00004 0.00006 0.00001 2.04797 R17 2.29842 -0.00004 -0.00026 0.00017 -0.00010 2.29833 R18 2.86539 -0.00003 -0.00020 0.00009 -0.00011 2.86528 R19 2.06565 0.00000 0.00000 -0.00001 -0.00000 2.06565 R20 2.05564 -0.00001 -0.00006 0.00003 -0.00003 2.05561 R21 2.06561 0.00001 0.00005 -0.00001 0.00004 2.06565 R22 2.63737 0.00008 0.00062 -0.00016 0.00046 2.63783 R23 2.05004 0.00000 0.00010 -0.00005 0.00005 2.05009 R24 2.63771 -0.00002 -0.00072 0.00042 -0.00030 2.63741 R25 2.84929 -0.00001 -0.00009 0.00004 -0.00004 2.84925 R26 2.62645 0.00006 0.00113 -0.00070 0.00042 2.62687 R27 2.05009 -0.00000 -0.00002 -0.00000 -0.00003 2.05006 R28 2.04856 0.00000 -0.00002 0.00002 0.00000 2.04857 R29 2.06269 0.00002 0.00025 -0.00006 0.00019 2.06289 R30 2.06863 -0.00002 -0.00015 0.00007 -0.00008 2.06855 R31 2.06284 -0.00001 -0.00018 0.00003 -0.00015 2.06269 A1 2.10810 -0.00003 -0.00059 0.00052 -0.00007 2.10802 A2 2.08557 0.00000 -0.00005 -0.00005 -0.00010 2.08547 A3 2.08948 0.00002 0.00064 -0.00047 0.00017 2.08965 A4 2.10789 0.00000 -0.00106 0.00097 -0.00009 2.10780 A5 2.06198 0.00007 0.00114 -0.00097 0.00017 2.06214 A6 2.11226 -0.00003 0.00011 -0.00019 -0.00007 2.11218 A7 2.10632 0.00004 0.00011 0.00010 0.00021 2.10653 A8 2.10967 -0.00008 -0.00134 0.00084 -0.00049 2.10918 A9 2.06639 0.00008 0.00134 -0.00107 0.00027 2.06666 A10 2.10817 -0.00004 -0.00068 0.00054 -0.00014 2.10803 A11 2.08353 0.00002 0.00025 -0.00021 0.00004 2.08357 A12 2.09147 0.00002 0.00043 -0.00034 0.00010 2.09157 A13 2.10624 -0.00002 -0.00020 0.00012 -0.00009 2.10615 A14 2.07542 0.00001 -0.00004 0.00002 -0.00001 2.07541 A15 2.10150 0.00001 0.00024 -0.00014 0.00010 2.10160 A16 2.06963 0.00004 0.00051 -0.00032 0.00019 2.06982 A17 2.14191 -0.00002 -0.00005 0.00002 -0.00003 2.14188 A18 2.07164 -0.00002 -0.00046 0.00030 -0.00016 2.07148 A19 2.10648 -0.00003 -0.00025 0.00014 -0.00012 2.10636 A20 2.06627 -0.00002 -0.00047 0.00024 -0.00023 2.06604 A21 2.11043 0.00005 0.00072 -0.00038 0.00035 2.11078 A22 2.10935 -0.00003 -0.00071 0.00059 -0.00012 2.10923 A23 2.08119 0.00005 0.00064 -0.00034 0.00030 2.08149 A24 2.09259 -0.00001 0.00008 -0.00026 -0.00018 2.09242 A25 2.10622 -0.00001 -0.00013 0.00010 -0.00003 2.10618 A26 2.07666 -0.00008 -0.00060 0.00023 -0.00037 2.07629 A27 2.10031 0.00009 0.00073 -0.00033 0.00040 2.10071 A28 1.93629 0.00000 0.00015 -0.00007 0.00008 1.93637 A29 1.89709 -0.00002 0.00015 -0.00015 -0.00001 1.89709 A30 1.93667 -0.00000 -0.00049 0.00031 -0.00018 1.93649 A31 1.90940 0.00001 0.00012 -0.00000 0.00012 1.90952 A32 1.87471 -0.00000 -0.00008 0.00003 -0.00005 1.87466 A33 1.90944 0.00001 0.00016 -0.00012 0.00004 1.90948 A34 2.11602 0.00001 0.00004 -0.00001 0.00003 2.11605 A35 2.08135 0.00002 0.00047 -0.00026 0.00021 2.08157 A36 2.08578 -0.00003 -0.00051 0.00027 -0.00024 2.08554 A37 2.05596 -0.00001 -0.00002 -0.00003 -0.00005 2.05590 A38 2.11362 -0.00000 -0.00025 -0.00012 -0.00037 2.11325 A39 2.11348 0.00001 0.00028 0.00014 0.00042 2.11390 A40 2.11563 -0.00001 0.00012 -0.00010 0.00002 2.11565 A41 2.08537 0.00001 0.00037 -0.00025 0.00012 2.08548 A42 2.08218 -0.00001 -0.00049 0.00035 -0.00014 2.08205 A43 2.10852 -0.00003 -0.00069 0.00060 -0.00009 2.10842 A44 2.08493 0.00006 0.00117 -0.00071 0.00046 2.08538 A45 2.08970 -0.00003 -0.00046 0.00010 -0.00036 2.08935 A46 1.94447 0.00000 0.00003 -0.00008 -0.00005 1.94442 A47 1.93749 0.00000 0.00003 0.00005 0.00008 1.93757 A48 1.94459 -0.00001 -0.00004 -0.00001 -0.00005 1.94454 A49 1.87380 -0.00001 -0.00046 0.00009 -0.00037 1.87342 A50 1.88691 -0.00001 -0.00037 0.00021 -0.00016 1.88676 A51 1.87337 0.00002 0.00082 -0.00026 0.00056 1.87393 D1 -3.10867 -0.00046 -0.00421 0.00440 0.00020 -3.10847 D2 -0.01600 0.00041 0.00022 0.00001 0.00023 -0.01577 D3 0.02385 -0.00053 -0.00408 0.00362 -0.00046 0.02339 D4 3.11652 0.00034 0.00034 -0.00077 -0.00043 3.11609 D5 0.00187 -0.00019 -0.00092 0.00035 -0.00058 0.00129 D6 3.13495 -0.00013 -0.00052 0.00008 -0.00044 3.13450 D7 -3.13063 -0.00012 -0.00105 0.00113 0.00009 -3.13054 D8 0.00245 -0.00006 -0.00065 0.00086 0.00022 0.00267 D9 1.88496 0.00232 0.00000 0.00000 0.00000 1.88496 D10 -1.21270 0.00142 -0.00328 0.00340 0.00011 -1.21258 D11 -1.20629 0.00142 -0.00458 0.00454 -0.00004 -1.20633 D12 1.97924 0.00052 -0.00786 0.00794 0.00008 1.97931 D13 0.01980 -0.00041 0.00036 -0.00027 0.00009 0.01989 D14 -3.13119 -0.00033 0.00221 -0.00114 0.00107 -3.13012 D15 3.11234 0.00047 0.00477 -0.00465 0.00012 3.11246 D16 -0.03865 0.00055 0.00662 -0.00551 0.00110 -0.03755 D17 -3.11434 -0.00046 -0.00264 0.00293 0.00030 -3.11404 D18 0.02160 -0.00052 -0.00201 0.00215 0.00014 0.02174 D19 -0.01561 0.00041 0.00051 -0.00034 0.00017 -0.01544 D20 3.12032 0.00035 0.00113 -0.00112 0.00001 3.12034 D21 3.11478 0.00047 0.00319 -0.00314 0.00005 3.11483 D22 -0.03772 0.00053 0.00409 -0.00373 0.00036 -0.03736 D23 0.01615 -0.00041 0.00000 0.00016 0.00016 0.01631 D24 -3.13636 -0.00034 0.00091 -0.00043 0.00048 -3.13588 D25 0.00652 -0.00017 -0.00045 0.00022 -0.00022 0.00630 D26 3.13980 -0.00012 0.00020 -0.00025 -0.00005 3.13975 D27 -3.12939 -0.00012 -0.00108 0.00101 -0.00007 -3.12946 D28 0.00389 -0.00006 -0.00043 0.00053 0.00011 0.00400 D29 0.00239 -0.00007 -0.00014 0.00009 -0.00005 0.00234 D30 3.14097 0.00001 0.00003 0.00019 0.00022 3.14119 D31 -3.13076 -0.00013 -0.00080 0.00057 -0.00023 -3.13099 D32 0.00782 -0.00005 -0.00063 0.00067 0.00004 0.00786 D33 -0.00187 0.00008 0.00065 -0.00027 0.00038 -0.00149 D34 3.14134 0.00013 0.00010 -0.00015 -0.00005 3.14129 D35 -3.14058 -0.00000 0.00049 -0.00036 0.00012 -3.14045 D36 0.00263 0.00004 -0.00007 -0.00024 -0.00031 0.00232 D37 -3.14060 -0.00004 -0.00210 0.00126 -0.00083 -3.14144 D38 0.00137 -0.00005 -0.00257 0.00156 -0.00101 0.00036 D39 -0.00202 0.00004 -0.00192 0.00136 -0.00056 -0.00259 D40 3.13995 0.00004 -0.00239 0.00165 -0.00074 3.13922 D41 -0.00756 0.00017 -0.00058 0.00014 -0.00044 -0.00800 D42 -3.13817 0.00010 -0.00149 0.00073 -0.00076 -3.13893 D43 3.13237 0.00012 -0.00001 0.00001 0.00000 3.13237 D44 0.00177 0.00005 -0.00092 0.00060 -0.00032 0.00145 D45 1.04222 -0.00000 -0.00115 0.00047 -0.00068 1.04154 D46 -3.14081 0.00000 -0.00082 0.00033 -0.00048 -3.14129 D47 -1.04037 0.00000 -0.00083 0.00028 -0.00055 -1.04093 D48 -2.09899 -0.00001 -0.00162 0.00077 -0.00085 -2.09984 D49 0.00116 0.00000 -0.00128 0.00063 -0.00066 0.00051 D50 2.10160 -0.00000 -0.00130 0.00057 -0.00073 2.10087 D51 0.00863 -0.00006 0.00099 -0.00041 0.00058 0.00921 D52 -3.11581 0.00001 0.00057 -0.00026 0.00031 -3.11549 D53 -3.12443 -0.00012 0.00058 -0.00014 0.00044 -3.12398 D54 0.03432 -0.00005 0.00017 0.00001 0.00018 0.03450 D55 -0.00481 0.00006 -0.00040 0.00014 -0.00026 -0.00507 D56 3.13454 0.00012 -0.00065 0.00031 -0.00034 3.13420 D57 3.11963 -0.00000 0.00001 -0.00001 0.00000 3.11963 D58 -0.02420 0.00005 -0.00024 0.00016 -0.00008 -0.02428 D59 -0.52486 -0.00003 -0.01392 -0.00670 -0.02061 -0.54547 D60 1.56253 -0.00004 -0.01446 -0.00661 -0.02106 1.54146 D61 -2.63373 -0.00002 -0.01343 -0.00691 -0.02034 -2.65407 D62 2.63446 0.00003 -0.01434 -0.00654 -0.02088 2.61357 D63 -1.56134 0.00002 -0.01489 -0.00645 -0.02134 -1.58268 D64 0.52559 0.00004 -0.01386 -0.00675 -0.02061 0.50498 D65 -0.00959 0.00017 -0.00026 0.00019 -0.00007 -0.00966 D66 3.14143 0.00010 -0.00212 0.00106 -0.00106 3.14037 D67 3.13424 0.00012 -0.00002 0.00003 0.00001 3.13425 D68 0.00207 0.00005 -0.00188 0.00090 -0.00098 0.00109 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.036563 0.001800 NO RMS Displacement 0.005671 0.001200 NO Predicted change in Energy=-3.721759D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365731 -1.085019 0.531680 2 6 0 -0.016574 -0.066894 1.422060 3 6 0 1.268175 -0.118425 2.171680 4 6 0 2.318573 0.743748 1.846816 5 6 0 3.529823 0.675219 2.523622 6 6 0 3.726481 -0.263654 3.540068 7 6 0 2.679030 -1.134207 3.859100 8 6 0 1.472052 -1.065652 3.182914 9 1 0 0.668384 -1.744842 3.442360 10 1 0 2.835243 -1.860170 4.646719 11 6 0 5.012358 -0.378011 4.298483 12 8 0 5.143052 -1.209413 5.176485 13 6 0 6.152912 0.560396 3.955677 14 1 0 5.857162 1.603101 4.097630 15 1 0 6.997737 0.333093 4.602107 16 1 0 6.453531 0.445003 2.911084 17 1 0 4.323763 1.356695 2.245982 18 1 0 2.184651 1.469425 1.053332 19 6 0 -1.546933 -1.017948 -0.197693 20 6 0 -2.418410 0.064529 -0.066355 21 6 0 -2.059615 1.085701 0.814741 22 6 0 -0.877186 1.026385 1.543209 23 1 0 -0.621957 1.833899 2.219931 24 1 0 -2.713388 1.943319 0.932906 25 6 0 -3.714844 0.117705 -0.834319 26 1 0 -3.629167 -0.390887 -1.796428 27 1 0 -4.521065 -0.370668 -0.277801 28 1 0 -4.025267 1.147301 -1.021400 29 1 0 -1.790666 -1.819225 -0.887238 30 1 0 0.298183 -1.932187 0.402895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396877 0.000000 3 C 2.508695 1.488343 0.000000 4 C 3.504206 2.508080 1.397217 0.000000 5 C 4.716101 3.786964 2.422558 1.389205 0.000000 6 C 5.145021 4.305244 2.817241 2.421604 1.397612 7 C 4.510512 3.787426 2.422749 2.775955 2.404448 8 C 3.225966 2.512793 1.400499 2.403265 2.774837 9 H 3.158610 2.714090 2.149327 3.385552 3.858575 10 H 5.270734 4.663381 3.408108 3.858341 3.379080 11 C 6.603977 5.801789 4.313883 3.811232 2.541128 12 O 7.206690 6.482499 5.023324 4.783222 3.632083 13 C 7.544790 6.698900 5.244435 4.379848 2.990746 14 H 7.659398 6.666958 5.266093 4.280918 2.958880 15 H 8.532296 7.711890 6.240090 5.445626 4.057534 16 H 7.382741 6.658940 5.268025 4.280163 2.958242 17 H 5.558071 4.641549 3.393835 2.134438 1.082513 18 H 3.647157 2.709544 2.147533 1.083586 2.145228 19 C 1.389864 2.422830 3.787863 4.714417 6.003818 20 C 2.427467 2.828687 4.316617 5.153695 6.516318 21 C 2.767922 2.423083 3.790170 4.511168 5.859231 22 C 2.396414 1.396635 2.511601 3.222566 4.528383 23 H 3.381704 2.148512 2.717811 3.158221 4.321116 24 H 3.852701 3.398976 4.651687 5.253078 6.566288 25 C 3.811700 4.336188 5.824282 6.631933 8.004485 26 H 4.068405 4.849172 6.309047 7.066558 8.429149 27 H 4.293292 4.824132 6.291175 7.248211 8.588285 28 H 4.559333 4.849165 6.310179 6.973796 8.358794 29 H 2.140754 3.398665 4.648248 5.561450 6.794396 30 H 1.084003 2.148741 2.712788 3.650687 4.662568 6 7 8 9 10 6 C 0.000000 7 C 1.398856 0.000000 8 C 2.419341 1.385180 0.000000 9 H 3.399326 2.142252 1.083740 0.000000 10 H 2.137252 1.082483 2.152272 2.481745 0.000000 11 C 1.497248 2.491849 3.775065 4.633712 2.656671 12 O 2.361989 2.795096 4.179861 4.828719 2.455631 13 C 2.596027 3.866375 5.015142 5.971403 4.164566 14 H 2.887118 4.201222 5.214224 6.209791 4.629011 15 H 3.490723 4.621283 5.873993 6.761918 4.705183 16 H 2.886973 4.199939 5.212591 6.208510 4.627987 17 H 2.157993 3.392917 3.857183 4.940915 4.281058 18 H 3.400685 3.859487 3.386669 4.282293 4.941852 19 C 6.507589 5.859168 4.532665 4.322730 6.586436 20 C 7.132579 6.544468 5.193337 5.011308 7.315628 21 C 6.536595 6.053997 4.765421 4.728461 6.879088 22 C 5.181254 4.762161 3.547417 3.698008 5.634368 23 H 5.005138 4.732129 3.703998 3.995835 5.611388 24 H 7.289714 6.863815 5.624442 5.597881 7.684155 25 C 8.640255 8.029763 6.666512 6.400918 8.766835 26 H 9.088451 8.504756 7.160418 6.909924 9.244541 27 H 9.088982 8.338963 6.955357 6.531335 8.976902 28 H 9.104251 8.600707 7.265944 7.093660 9.393565 29 H 7.242911 6.555544 5.270610 4.979747 7.212863 30 H 4.937518 4.272067 3.139642 3.067653 4.944887 11 12 13 14 15 11 C 0.000000 12 O 1.216223 0.000000 13 C 1.516240 2.375376 0.000000 14 H 2.163062 3.095822 1.093093 0.000000 15 H 2.130630 2.479736 1.087781 1.779980 0.000000 16 H 2.163147 3.096205 1.093097 1.762027 1.779956 17 H 2.774189 3.980451 2.627344 2.416739 3.707995 18 H 4.684010 5.738353 4.999703 4.772101 6.086941 19 C 7.978059 8.583377 8.889841 8.952113 9.893169 20 C 8.629251 9.289027 9.481044 9.391010 10.513348 21 C 8.018212 8.727587 8.808350 8.586060 9.846126 22 C 6.652112 7.378533 7.447109 7.225587 8.476551 23 H 6.399878 7.158092 7.108690 6.749667 8.123233 24 H 8.740872 9.469495 9.468944 9.142513 10.505323 25 C 10.136836 10.786720 10.977825 10.869858 12.015012 26 H 10.574690 11.235806 11.387745 11.344882 12.425639 27 H 10.574903 11.128696 11.520547 11.434498 12.529628 28 H 10.597472 11.314856 11.345091 11.138879 12.401347 29 H 8.674672 9.231308 9.602961 9.749384 10.583072 30 H 6.309875 6.839760 7.287872 7.553249 8.224895 16 17 18 19 20 16 H 0.000000 17 H 2.410281 0.000000 18 H 4.766971 2.451717 0.000000 19 C 8.707017 6.787897 4.655837 0.000000 20 C 9.365962 7.243859 4.941215 1.395879 0.000000 21 C 8.790836 6.547473 4.268251 2.390231 1.395656 22 C 7.479873 5.258599 3.132269 2.767417 2.427187 23 H 7.243567 4.968757 3.061184 3.851431 3.403677 24 H 9.496870 7.182603 4.922384 3.377569 2.148345 25 C 10.841172 8.697272 6.339907 2.528801 1.507759 26 H 11.158861 9.090887 6.736645 2.699048 2.160206 27 H 11.457576 9.358645 7.079865 3.044807 2.157606 28 H 11.214405 8.968051 6.555255 3.392483 2.160207 29 H 9.355253 7.569001 5.512185 1.084860 2.148591 30 H 7.059061 5.515343 3.943703 2.144993 3.403961 21 22 23 24 25 21 C 0.000000 22 C 1.390080 0.000000 23 H 2.145046 1.084054 0.000000 24 H 1.084846 2.141232 2.458148 0.000000 25 C 2.529070 3.811908 4.673298 2.731092 0.000000 26 H 3.385559 4.553596 5.488545 3.706270 1.091632 27 H 3.061599 4.306470 5.128530 3.176168 1.094629 28 H 2.690538 4.062297 4.749755 2.484750 1.091527 29 H 3.377523 3.852144 4.936162 4.280313 2.730743 30 H 3.851815 3.381561 4.281552 4.936600 4.673023 26 27 28 29 30 26 H 0.000000 27 H 1.761284 0.000000 28 H 1.767367 1.761529 0.000000 29 H 2.499373 3.150367 3.716412 0.000000 30 H 4.757805 5.111442 5.495825 2.457742 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2296207 0.1988692 0.1922088 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8575408492 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.24D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.28D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000059 -0.000973 0.000235 Rot= 1.000000 0.000266 0.000018 0.000141 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456574471 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0043 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 -0.001148217 -0.001231722 0.001839318 2 6 0.001258380 0.002652792 -0.001973901 3 6 0.000759286 -0.003086011 -0.001515340 4 6 -0.000878637 0.001673998 0.001620941 5 6 -0.000004118 -0.000001051 0.000008808 6 6 0.000005385 0.000009278 0.000005458 7 6 -0.000013877 -0.000011216 -0.000009548 8 6 0.000022259 0.000002540 0.000011268 9 1 -0.000002561 0.000005116 0.000001498 10 1 0.000004704 0.000005177 0.000002048 11 6 -0.000012948 0.000007034 -0.000018187 12 8 0.000007292 -0.000003883 0.000009157 13 6 0.000005316 0.000000916 0.000007078 14 1 0.000002117 -0.000001480 -0.000000924 15 1 0.000003128 0.000000799 -0.000000972 16 1 0.000000482 -0.000001564 -0.000000244 17 1 -0.000002410 -0.000003868 -0.000001026 18 1 -0.000000744 -0.000001556 0.000005572 19 6 0.000009901 -0.000007203 0.000009325 20 6 -0.000001464 0.000012924 0.000012889 21 6 -0.000010351 -0.000011343 -0.000003675 22 6 0.000006510 -0.000006686 -0.000016664 23 1 -0.000003220 -0.000003707 0.000004353 24 1 -0.000000175 -0.000000372 -0.000001540 25 6 0.000004467 0.000002033 -0.000006523 26 1 -0.000000582 -0.000001658 0.000000255 27 1 -0.000000222 -0.000000865 0.000002581 28 1 -0.000001334 -0.000000638 0.000000017 29 1 -0.000003654 0.000001238 0.000001854 30 1 -0.000004712 0.000000977 0.000006123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086011 RMS 0.000644096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002319690 RMS 0.000296479 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 10 out of 31 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= -3.29D-07 DEPred=-3.72D-07 R= 8.85D-01 Trust test= 8.85D-01 RLast= 5.11D-02 DXMaxT set to 9.93D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00005 0.00141 0.00421 0.01079 0.01633 Eigenvalues --- 0.01737 0.01778 0.01955 0.01987 0.02090 Eigenvalues --- 0.02149 0.02160 0.02185 0.02205 0.02215 Eigenvalues --- 0.02287 0.02340 0.02379 0.02517 0.02588 Eigenvalues --- 0.02638 0.03557 0.06779 0.06857 0.07064 Eigenvalues --- 0.07149 0.12687 0.13228 0.13782 0.14734 Eigenvalues --- 0.14927 0.15501 0.15932 0.15990 0.16000 Eigenvalues --- 0.16005 0.16009 0.16029 0.16089 0.16211 Eigenvalues --- 0.17792 0.20038 0.20747 0.21803 0.22147 Eigenvalues --- 0.22710 0.22948 0.23019 0.23996 0.24294 Eigenvalues --- 0.25808 0.27140 0.30851 0.31083 0.31825 Eigenvalues --- 0.32727 0.33384 0.34213 0.34334 0.34458 Eigenvalues --- 0.34514 0.34658 0.35086 0.35364 0.35398 Eigenvalues --- 0.35587 0.35594 0.35688 0.35874 0.35929 Eigenvalues --- 0.36207 0.38038 0.42063 0.42627 0.42897 Eigenvalues --- 0.45027 0.45724 0.45833 0.46334 0.47888 Eigenvalues --- 0.48531 0.50463 0.896271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.38D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41271 0.41197 0.40664 0.40632 0.40591 D61 A39 A38 A51 A49 1 0.40558 -0.00702 0.00697 -0.00509 0.00494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.53951866D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03528 -0.05569 0.02040 Iteration 1 RMS(Cart)= 0.00040282 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63971 -0.00000 0.00001 -0.00000 0.00001 2.63973 R2 2.62646 -0.00001 -0.00003 0.00000 -0.00002 2.62644 R3 2.04847 -0.00000 0.00000 -0.00001 -0.00001 2.04846 R4 2.81256 0.00002 0.00005 0.00000 0.00005 2.81261 R5 2.63926 -0.00001 -0.00006 0.00004 -0.00002 2.63924 R6 2.64036 -0.00001 -0.00002 0.00001 -0.00002 2.64034 R7 2.64656 0.00000 -0.00002 0.00003 0.00001 2.64657 R8 2.62522 0.00000 0.00001 -0.00001 0.00000 2.62522 R9 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R10 2.64110 -0.00000 -0.00002 0.00000 -0.00001 2.64109 R11 2.04565 -0.00000 0.00000 -0.00001 -0.00001 2.04564 R12 2.64345 0.00001 0.00001 -0.00000 0.00000 2.64346 R13 2.82939 0.00000 0.00001 -0.00001 0.00000 2.82939 R14 2.61761 -0.00001 0.00001 -0.00002 -0.00001 2.61760 R15 2.04560 -0.00000 0.00000 -0.00000 -0.00000 2.04559 R16 2.04797 -0.00000 -0.00000 0.00000 0.00000 2.04797 R17 2.29833 0.00001 -0.00001 0.00002 0.00001 2.29834 R18 2.86528 0.00001 -0.00001 0.00002 0.00002 2.86529 R19 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R20 2.05561 0.00000 -0.00000 0.00001 0.00000 2.05561 R21 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R22 2.63783 0.00001 0.00003 -0.00003 0.00001 2.63784 R23 2.05009 -0.00000 0.00000 -0.00001 -0.00000 2.05009 R24 2.63741 -0.00001 -0.00003 -0.00001 -0.00004 2.63737 R25 2.84925 -0.00000 -0.00000 0.00001 0.00000 2.84925 R26 2.62687 0.00000 0.00004 -0.00003 0.00001 2.62688 R27 2.05006 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R28 2.04857 -0.00000 -0.00000 0.00000 0.00000 2.04857 R29 2.06289 0.00000 0.00001 -0.00001 0.00001 2.06289 R30 2.06855 0.00000 -0.00001 0.00001 0.00000 2.06855 R31 2.06269 0.00000 -0.00001 0.00000 -0.00001 2.06268 A1 2.10802 -0.00001 -0.00002 0.00003 0.00002 2.10804 A2 2.08547 0.00000 -0.00000 -0.00001 -0.00002 2.08546 A3 2.08965 0.00001 0.00002 -0.00002 0.00000 2.08965 A4 2.10780 0.00001 -0.00003 0.00006 0.00003 2.10783 A5 2.06214 0.00002 0.00004 -0.00007 -0.00003 2.06211 A6 2.11218 0.00001 0.00000 0.00001 0.00001 2.11220 A7 2.10653 0.00000 0.00001 -0.00001 0.00000 2.10653 A8 2.10918 0.00001 -0.00005 0.00009 0.00004 2.10922 A9 2.06666 0.00002 0.00004 -0.00008 -0.00004 2.06663 A10 2.10803 -0.00001 -0.00002 0.00004 0.00002 2.10805 A11 2.08357 0.00000 0.00001 -0.00002 -0.00001 2.08356 A12 2.09157 0.00001 0.00001 -0.00002 -0.00000 2.09157 A13 2.10615 0.00000 -0.00001 0.00003 0.00002 2.10616 A14 2.07541 -0.00000 -0.00000 -0.00001 -0.00001 2.07540 A15 2.10160 -0.00000 0.00001 -0.00002 -0.00001 2.10160 A16 2.06982 -0.00000 0.00002 -0.00004 -0.00002 2.06979 A17 2.14188 0.00000 -0.00000 0.00002 0.00002 2.14190 A18 2.07148 -0.00000 -0.00002 0.00002 0.00001 2.07149 A19 2.10636 -0.00000 -0.00001 0.00001 0.00000 2.10636 A20 2.06604 -0.00001 -0.00002 -0.00001 -0.00003 2.06601 A21 2.11078 0.00001 0.00003 -0.00000 0.00003 2.11081 A22 2.10923 -0.00001 -0.00002 0.00005 0.00003 2.10926 A23 2.08149 0.00000 0.00003 -0.00006 -0.00003 2.08146 A24 2.09242 0.00001 -0.00000 0.00001 0.00000 2.09242 A25 2.10618 0.00000 -0.00000 0.00000 -0.00000 2.10618 A26 2.07629 0.00001 -0.00003 0.00008 0.00005 2.07634 A27 2.10071 -0.00002 0.00003 -0.00008 -0.00005 2.10066 A28 1.93637 0.00000 0.00001 0.00000 0.00001 1.93638 A29 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A30 1.93649 -0.00000 -0.00002 0.00002 -0.00000 1.93648 A31 1.90952 -0.00000 0.00001 -0.00001 -0.00001 1.90952 A32 1.87466 0.00000 -0.00000 0.00000 0.00000 1.87466 A33 1.90948 -0.00000 0.00001 -0.00001 -0.00001 1.90947 A34 2.11605 0.00000 0.00000 0.00000 0.00000 2.11606 A35 2.08157 0.00000 0.00002 -0.00001 0.00001 2.08158 A36 2.08554 -0.00000 -0.00002 0.00001 -0.00002 2.08552 A37 2.05590 0.00001 -0.00000 -0.00000 -0.00001 2.05590 A38 2.11325 -0.00001 -0.00002 -0.00001 -0.00003 2.11323 A39 2.11390 0.00000 0.00002 0.00001 0.00004 2.11394 A40 2.11565 -0.00000 0.00000 -0.00001 -0.00000 2.11565 A41 2.08548 0.00000 0.00001 -0.00002 -0.00001 2.08548 A42 2.08205 0.00000 -0.00002 0.00003 0.00001 2.08206 A43 2.10842 -0.00001 -0.00002 0.00005 0.00002 2.10845 A44 2.08538 0.00001 0.00005 -0.00006 -0.00002 2.08537 A45 2.08935 0.00000 -0.00002 0.00002 -0.00001 2.08934 A46 1.94442 0.00000 -0.00000 0.00000 0.00000 1.94442 A47 1.93757 -0.00000 0.00000 -0.00002 -0.00002 1.93755 A48 1.94454 0.00000 -0.00000 0.00002 0.00001 1.94455 A49 1.87342 0.00000 -0.00003 0.00001 -0.00002 1.87341 A50 1.88676 -0.00000 -0.00002 0.00002 0.00001 1.88676 A51 1.87393 -0.00000 0.00004 -0.00003 0.00001 1.87394 D1 -3.10847 -0.00047 -0.00010 -0.00013 -0.00023 -3.10871 D2 -0.01577 0.00041 0.00001 0.00000 0.00002 -0.01575 D3 0.02339 -0.00053 -0.00012 0.00004 -0.00009 0.02330 D4 3.11609 0.00035 -0.00001 0.00017 0.00017 3.11625 D5 0.00129 -0.00017 -0.00004 0.00006 0.00001 0.00131 D6 3.13450 -0.00012 -0.00003 0.00007 0.00004 3.13454 D7 -3.13054 -0.00012 -0.00002 -0.00011 -0.00014 -3.13068 D8 0.00267 -0.00006 -0.00001 -0.00010 -0.00011 0.00256 D9 1.88496 0.00232 0.00000 0.00000 -0.00000 1.88496 D10 -1.21258 0.00142 -0.00008 -0.00008 -0.00017 -1.21275 D11 -1.20633 0.00142 -0.00012 -0.00014 -0.00026 -1.20659 D12 1.97931 0.00052 -0.00020 -0.00022 -0.00042 1.97889 D13 0.01989 -0.00041 0.00001 -0.00001 0.00000 0.01989 D14 -3.13012 -0.00035 0.00010 -0.00029 -0.00020 -3.13032 D15 3.11246 0.00048 0.00013 0.00013 0.00025 3.11271 D16 -0.03755 0.00053 0.00021 -0.00016 0.00005 -0.03749 D17 -3.11404 -0.00047 -0.00006 -0.00015 -0.00021 -3.11425 D18 0.02174 -0.00053 -0.00005 -0.00001 -0.00006 0.02168 D19 -0.01544 0.00040 0.00002 -0.00007 -0.00005 -0.01549 D20 3.12034 0.00035 0.00003 0.00007 0.00010 3.12044 D21 3.11483 0.00047 0.00009 0.00004 0.00012 3.11496 D22 -0.03736 0.00053 0.00012 -0.00005 0.00007 -0.03729 D23 0.01631 -0.00041 0.00001 -0.00005 -0.00004 0.01627 D24 -3.13588 -0.00035 0.00004 -0.00014 -0.00010 -3.13598 D25 0.00630 -0.00017 -0.00002 0.00010 0.00008 0.00638 D26 3.13975 -0.00012 0.00000 0.00003 0.00003 3.13978 D27 -3.12946 -0.00012 -0.00003 -0.00004 -0.00007 -3.12953 D28 0.00400 -0.00006 -0.00001 -0.00011 -0.00012 0.00388 D29 0.00234 -0.00007 -0.00001 -0.00002 -0.00003 0.00231 D30 3.14119 0.00001 0.00001 -0.00008 -0.00007 3.14112 D31 -3.13099 -0.00013 -0.00003 0.00006 0.00003 -3.13097 D32 0.00786 -0.00005 -0.00001 -0.00000 -0.00002 0.00785 D33 -0.00149 0.00007 0.00003 -0.00009 -0.00006 -0.00155 D34 3.14129 0.00013 0.00000 0.00006 0.00006 3.14135 D35 -3.14045 -0.00001 0.00002 -0.00004 -0.00002 -3.14047 D36 0.00232 0.00005 -0.00001 0.00011 0.00010 0.00242 D37 -3.14144 -0.00004 -0.00008 0.00004 -0.00004 -3.14148 D38 0.00036 -0.00004 -0.00010 0.00006 -0.00005 0.00032 D39 -0.00259 0.00004 -0.00007 -0.00002 -0.00009 -0.00267 D40 3.13922 0.00004 -0.00009 -0.00000 -0.00009 3.13913 D41 -0.00800 0.00018 -0.00003 0.00013 0.00010 -0.00791 D42 -3.13893 0.00012 -0.00007 0.00022 0.00015 -3.13878 D43 3.13237 0.00011 -0.00000 -0.00003 -0.00003 3.13235 D44 0.00145 0.00006 -0.00004 0.00006 0.00003 0.00147 D45 1.04154 -0.00000 -0.00005 0.00013 0.00007 1.04162 D46 -3.14129 0.00000 -0.00004 0.00011 0.00008 -3.14122 D47 -1.04093 -0.00000 -0.00004 0.00011 0.00007 -1.04086 D48 -2.09984 -0.00000 -0.00007 0.00014 0.00007 -2.09977 D49 0.00051 0.00000 -0.00006 0.00013 0.00007 0.00058 D50 2.10087 -0.00000 -0.00006 0.00013 0.00007 2.10094 D51 0.00921 -0.00007 0.00005 -0.00011 -0.00006 0.00915 D52 -3.11549 -0.00000 0.00003 -0.00010 -0.00008 -3.11557 D53 -3.12398 -0.00012 0.00003 -0.00012 -0.00009 -3.12407 D54 0.03450 -0.00006 0.00001 -0.00011 -0.00010 0.03440 D55 -0.00507 0.00007 -0.00002 0.00010 0.00008 -0.00499 D56 3.13420 0.00012 -0.00003 0.00009 0.00006 3.13426 D57 3.11963 0.00000 0.00000 0.00009 0.00009 3.11973 D58 -0.02428 0.00006 -0.00001 0.00008 0.00007 -0.02421 D59 -0.54547 -0.00003 -0.00109 -0.00003 -0.00112 -0.54659 D60 1.54146 -0.00003 -0.00112 -0.00003 -0.00115 1.54031 D61 -2.65407 -0.00004 -0.00107 -0.00007 -0.00114 -2.65521 D62 2.61357 0.00004 -0.00111 -0.00003 -0.00114 2.61243 D63 -1.58268 0.00003 -0.00114 -0.00003 -0.00117 -1.58385 D64 0.50498 0.00003 -0.00109 -0.00007 -0.00116 0.50382 D65 -0.00966 0.00017 -0.00001 -0.00004 -0.00005 -0.00971 D66 3.14037 0.00012 -0.00009 0.00024 0.00015 3.14052 D67 3.13425 0.00012 -0.00000 -0.00003 -0.00003 3.13422 D68 0.00109 0.00007 -0.00008 0.00025 0.00017 0.00126 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002297 0.001800 NO RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-1.057118D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365709 -1.084958 0.531390 2 6 0 -0.016428 -0.066843 1.421741 3 6 0 1.268322 -0.118469 2.171403 4 6 0 2.318807 0.743577 1.846522 5 6 0 3.529959 0.675141 2.523514 6 6 0 3.726489 -0.263577 3.540118 7 6 0 2.678971 -1.134059 3.859134 8 6 0 1.472063 -1.065522 3.182832 9 1 0 0.668295 -1.744561 3.442363 10 1 0 2.835074 -1.859864 4.646918 11 6 0 5.012286 -0.377889 4.298678 12 8 0 5.142831 -1.209142 5.176851 13 6 0 6.152993 0.560337 3.955856 14 1 0 5.857372 1.603097 4.097658 15 1 0 6.997744 0.333009 4.602377 16 1 0 6.453684 0.444777 2.911302 17 1 0 4.323948 1.356545 2.245854 18 1 0 2.184983 1.469185 1.052964 19 6 0 -1.547019 -1.017919 -0.197788 20 6 0 -2.418513 0.064531 -0.066309 21 6 0 -2.059647 1.085657 0.814780 22 6 0 -0.877082 1.026374 1.543044 23 1 0 -0.621868 1.833799 2.219879 24 1 0 -2.713457 1.943224 0.933096 25 6 0 -3.715015 0.117672 -0.834162 26 1 0 -3.629069 -0.389901 -1.796790 27 1 0 -4.520889 -0.371791 -0.278095 28 1 0 -4.026108 1.147255 -1.020185 29 1 0 -1.790859 -1.819204 -0.887284 30 1 0 0.298149 -1.932163 0.402588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396882 0.000000 3 C 2.508745 1.488368 0.000000 4 C 3.504246 2.508096 1.397208 0.000000 5 C 4.716221 3.786992 2.422561 1.389205 0.000000 6 C 5.145211 4.305305 2.817272 2.421610 1.397605 7 C 4.510695 3.787481 2.422765 2.775940 2.404426 8 C 3.226133 2.512848 1.400504 2.403236 2.774806 9 H 3.158798 2.714129 2.149314 3.385518 3.858545 10 H 5.270965 4.663449 3.408130 3.858323 3.379048 11 C 6.604183 5.801851 4.313915 3.811244 2.541136 12 O 7.206924 6.482565 5.023357 4.783233 3.632090 13 C 7.545028 6.699019 5.244527 4.379937 2.990834 14 H 7.659677 6.667141 5.266273 4.281102 2.959034 15 H 8.532527 7.712000 6.240172 5.445710 4.057617 16 H 7.382967 6.659047 5.268082 4.280216 2.958313 17 H 5.558166 4.641558 3.393827 2.134428 1.082508 18 H 3.647152 2.709537 2.147514 1.083581 2.145223 19 C 1.389851 2.422835 3.787904 4.714518 6.003969 20 C 2.427462 2.828704 4.316665 5.153856 6.516468 21 C 2.767906 2.423097 3.790213 4.511360 5.859351 22 C 2.396387 1.396626 2.511624 3.222697 4.528432 23 H 3.381679 2.148493 2.717814 3.158409 4.321152 24 H 3.852684 3.398986 4.651724 5.253302 6.566408 25 C 3.811679 4.336207 5.824331 6.632106 8.004650 26 H 4.068542 4.849173 6.309093 7.066521 8.429177 27 H 4.292946 4.824168 6.291198 7.248413 8.588436 28 H 4.559460 4.849182 6.310251 6.974160 8.359117 29 H 2.140748 3.398672 4.648295 5.561555 6.794586 30 H 1.083999 2.148732 2.712826 3.650697 4.662720 6 7 8 9 10 6 C 0.000000 7 C 1.398858 0.000000 8 C 2.419340 1.385175 0.000000 9 H 3.399327 2.142249 1.083740 0.000000 10 H 2.137232 1.082481 2.152284 2.481769 0.000000 11 C 1.497249 2.491856 3.775067 4.633716 2.656647 12 O 2.361994 2.795106 4.179866 4.828726 2.455608 13 C 2.596073 3.866414 5.015186 5.971444 4.164556 14 H 2.887211 4.201327 5.214343 6.209891 4.629047 15 H 3.490762 4.621309 5.874023 6.761942 4.705156 16 H 2.887000 4.199948 5.212608 6.208539 4.627967 17 H 2.157978 3.392893 3.857147 4.940880 4.281021 18 H 3.400681 3.859467 3.386640 4.282258 4.941830 19 C 6.507754 5.859275 4.532738 4.322768 6.586561 20 C 7.132673 6.544469 5.193315 5.011186 7.315599 21 C 6.536609 6.053902 4.765314 4.728213 6.878929 22 C 5.181229 4.762064 3.547311 3.697795 5.634226 23 H 5.005020 4.731900 3.703767 3.995454 5.611071 24 H 7.289680 6.863647 5.624273 5.597538 7.683889 25 C 8.640350 8.029752 6.666481 6.400780 8.766787 26 H 9.088606 8.504976 7.160631 6.910222 9.244853 27 H 9.088988 8.338807 6.955196 6.530998 8.976653 28 H 9.104370 8.600594 7.265784 7.093261 9.393329 29 H 7.243134 6.555706 5.270725 4.979845 7.213065 30 H 4.937792 4.272352 3.139888 3.067969 4.945256 11 12 13 14 15 11 C 0.000000 12 O 1.216228 0.000000 13 C 1.516249 2.375356 0.000000 14 H 2.163074 3.095790 1.093091 0.000000 15 H 2.130646 2.479708 1.087783 1.779976 0.000000 16 H 2.163151 3.096207 1.093097 1.762026 1.779952 17 H 2.774195 3.980461 2.627444 2.416890 3.708101 18 H 4.684013 5.738357 4.999789 4.772267 6.087027 19 C 7.978240 8.583554 8.890098 8.952407 9.893410 20 C 8.629346 9.289074 9.481264 9.391277 10.513544 21 C 8.018213 8.727511 8.808506 8.586281 9.846253 22 C 6.652076 7.378444 7.447201 7.225755 8.476624 23 H 6.399739 7.157858 7.108732 6.749802 8.123248 24 H 8.740813 9.469326 9.469076 9.142716 10.505420 25 C 10.136933 10.786758 10.978061 10.870140 12.015221 26 H 10.574870 11.236060 11.387916 11.345004 12.425823 27 H 10.574890 11.128570 11.520719 11.434846 12.529751 28 H 10.597590 11.314826 11.345464 11.139267 12.401673 29 H 8.674927 9.231574 9.603281 9.749730 10.583380 30 H 6.310179 6.840123 7.288173 7.553580 8.225193 16 17 18 19 20 16 H 0.000000 17 H 2.410378 0.000000 18 H 4.767037 2.451702 0.000000 19 C 8.707306 6.788057 4.655954 0.000000 20 C 9.366250 7.244044 4.941458 1.395883 0.000000 21 C 8.791071 6.547643 4.268572 2.390213 1.395637 22 C 7.480008 5.258675 3.132491 2.767390 2.427173 23 H 7.243679 4.968857 3.061543 3.851404 3.403659 24 H 9.497111 7.182798 4.922783 3.377550 2.148322 25 C 10.841492 8.697484 6.340174 2.528784 1.507760 26 H 11.159065 9.090848 6.736505 2.699286 2.160212 27 H 11.457761 9.358878 7.080228 3.044312 2.157594 28 H 11.214994 8.968513 6.555855 3.392668 2.160215 29 H 9.355606 7.569200 5.512294 1.084859 2.148583 30 H 7.059328 5.515459 3.943640 2.144980 3.403954 21 22 23 24 25 21 C 0.000000 22 C 1.390087 0.000000 23 H 2.145047 1.084054 0.000000 24 H 1.084844 2.141244 2.458155 0.000000 25 C 2.529081 3.811917 4.673309 2.731109 0.000000 26 H 3.385359 4.553434 5.488326 3.705954 1.091636 27 H 3.062066 4.306825 5.129022 3.176963 1.094631 28 H 2.690327 4.062157 4.749547 2.484336 1.091523 29 H 3.377497 3.852116 4.936135 4.280285 2.730694 30 H 3.851797 3.381530 4.281524 4.936581 4.672993 26 27 28 29 30 26 H 0.000000 27 H 1.761279 0.000000 28 H 1.767372 1.761535 0.000000 29 H 2.499825 3.149473 3.716703 0.000000 30 H 4.758033 5.110892 5.496025 2.457739 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2296938 0.1988627 0.1922053 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8530566178 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.24D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.28D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000057 -0.000099 -0.000075 Rot= 1.000000 0.000025 0.000006 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) = -655.456574482 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0043 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 -0.001141359 -0.001237376 0.001846879 2 6 0.001255686 0.002638428 -0.001963796 3 6 0.000756496 -0.003076690 -0.001515146 4 6 -0.000880734 0.001682200 0.001623335 5 6 0.000002540 -0.000003068 0.000001512 6 6 0.000005064 0.000004670 0.000000102 7 6 -0.000009631 -0.000003119 -0.000000593 8 6 0.000007714 -0.000002080 0.000006034 9 1 -0.000000544 0.000001479 0.000000880 10 1 0.000001730 0.000001136 0.000000643 11 6 -0.000004201 0.000003619 -0.000006231 12 8 0.000001557 -0.000001908 0.000003468 13 6 0.000000343 0.000000301 0.000001132 14 1 0.000000681 0.000000100 -0.000001315 15 1 0.000000154 -0.000000188 -0.000000580 16 1 0.000000220 -0.000000660 -0.000000952 17 1 0.000000412 0.000000009 -0.000000901 18 1 0.000001287 -0.000000686 0.000000820 19 6 0.000008030 -0.000006465 0.000003857 20 6 -0.000001874 0.000009519 0.000004599 21 6 -0.000005458 -0.000003499 -0.000005708 22 6 0.000005288 -0.000004089 -0.000000321 23 1 -0.000001071 0.000000325 -0.000000262 24 1 0.000000985 0.000000746 -0.000000265 25 6 0.000000852 -0.000000935 -0.000001219 26 1 -0.000000111 -0.000000801 0.000000960 27 1 -0.000000853 -0.000000176 0.000000791 28 1 -0.000000050 -0.000000683 -0.000000039 29 1 -0.000001623 -0.000000082 0.000000545 30 1 -0.000001528 -0.000000028 0.000001773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076690 RMS 0.000643037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002315274 RMS 0.000295880 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 10 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.07D-08 DEPred=-1.06D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.96D-03 DXMaxT set to 9.93D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00006 0.00142 0.00421 0.01091 0.01634 Eigenvalues --- 0.01740 0.01780 0.01937 0.01974 0.02088 Eigenvalues --- 0.02145 0.02152 0.02186 0.02198 0.02215 Eigenvalues --- 0.02326 0.02367 0.02379 0.02542 0.02595 Eigenvalues --- 0.02637 0.03557 0.06773 0.06859 0.07059 Eigenvalues --- 0.07148 0.12704 0.13213 0.13694 0.14699 Eigenvalues --- 0.14915 0.15539 0.15898 0.15982 0.16000 Eigenvalues --- 0.16009 0.16009 0.16038 0.16100 0.16211 Eigenvalues --- 0.17816 0.19748 0.20379 0.21773 0.22151 Eigenvalues --- 0.22604 0.22943 0.23013 0.23859 0.24269 Eigenvalues --- 0.25692 0.27164 0.30895 0.31253 0.31911 Eigenvalues --- 0.32593 0.33238 0.34211 0.34281 0.34459 Eigenvalues --- 0.34510 0.34611 0.35091 0.35361 0.35400 Eigenvalues --- 0.35587 0.35591 0.35689 0.35899 0.35957 Eigenvalues --- 0.36179 0.36772 0.42073 0.42617 0.42884 Eigenvalues --- 0.44652 0.45614 0.45731 0.46342 0.46915 Eigenvalues --- 0.48008 0.50387 0.893541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.52D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41273 0.41202 0.40664 0.40626 0.40592 D61 A39 A38 A51 A49 1 0.40554 -0.00717 0.00711 -0.00512 0.00497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.42686115D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.03890 -0.04021 0.00131 0.00000 Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63973 0.00000 0.00000 0.00002 0.00002 2.63974 R2 2.62644 -0.00001 -0.00000 -0.00002 -0.00002 2.62642 R3 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R4 2.81261 0.00000 0.00000 0.00001 0.00001 2.81262 R5 2.63924 -0.00001 -0.00000 -0.00001 -0.00001 2.63923 R6 2.64034 -0.00001 -0.00000 -0.00000 -0.00000 2.64034 R7 2.64657 -0.00000 0.00000 0.00001 0.00001 2.64658 R8 2.62522 0.00000 -0.00000 0.00000 0.00000 2.62522 R9 2.04767 -0.00000 -0.00000 -0.00000 -0.00000 2.04767 R10 2.64109 0.00000 -0.00000 -0.00001 -0.00001 2.64108 R11 2.04564 0.00000 -0.00000 0.00000 0.00000 2.04565 R12 2.64346 0.00001 0.00000 0.00001 0.00001 2.64347 R13 2.82939 -0.00000 -0.00000 -0.00001 -0.00001 2.82938 R14 2.61760 -0.00000 -0.00000 -0.00001 -0.00001 2.61759 R15 2.04559 0.00000 -0.00000 0.00000 0.00000 2.04559 R16 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R17 2.29834 0.00000 0.00000 0.00001 0.00001 2.29834 R18 2.86529 -0.00000 0.00000 -0.00000 0.00000 2.86529 R19 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R20 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R21 2.06565 0.00000 -0.00000 0.00000 0.00000 2.06566 R22 2.63784 0.00001 -0.00000 0.00002 0.00001 2.63785 R23 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R24 2.63737 0.00000 -0.00000 -0.00002 -0.00002 2.63735 R25 2.84925 -0.00000 0.00000 -0.00000 -0.00000 2.84925 R26 2.62688 0.00000 -0.00000 0.00001 0.00001 2.62690 R27 2.05006 -0.00000 -0.00000 0.00000 0.00000 2.05006 R28 2.04857 -0.00000 -0.00000 0.00000 0.00000 2.04857 R29 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R30 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R31 2.06268 -0.00000 -0.00000 -0.00000 -0.00000 2.06268 A1 2.10804 -0.00002 0.00000 0.00000 0.00001 2.10805 A2 2.08546 0.00001 -0.00000 -0.00001 -0.00001 2.08545 A3 2.08965 0.00001 -0.00000 0.00000 0.00000 2.08965 A4 2.10783 0.00000 0.00000 0.00001 0.00001 2.10785 A5 2.06211 0.00003 -0.00000 -0.00001 -0.00001 2.06210 A6 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A7 2.10653 0.00000 -0.00000 0.00001 0.00001 2.10654 A8 2.10922 0.00000 0.00000 -0.00001 -0.00000 2.10922 A9 2.06663 0.00003 -0.00000 -0.00001 -0.00001 2.06662 A10 2.10805 -0.00001 0.00000 0.00000 0.00000 2.10805 A11 2.08356 0.00001 -0.00000 0.00001 0.00000 2.08356 A12 2.09157 0.00001 -0.00000 -0.00001 -0.00001 2.09156 A13 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10617 A14 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07539 A15 2.10160 0.00000 -0.00000 0.00000 0.00000 2.10160 A16 2.06979 0.00001 -0.00000 -0.00000 -0.00000 2.06979 A17 2.14190 -0.00000 0.00000 -0.00000 -0.00000 2.14190 A18 2.07149 -0.00000 0.00000 0.00000 0.00000 2.07149 A19 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A20 2.06601 -0.00000 -0.00000 -0.00001 -0.00001 2.06600 A21 2.11081 0.00000 0.00000 0.00002 0.00002 2.11083 A22 2.10926 -0.00001 0.00000 0.00001 0.00001 2.10927 A23 2.08146 0.00001 -0.00000 -0.00001 -0.00001 2.08145 A24 2.09242 0.00001 0.00000 -0.00000 -0.00000 2.09242 A25 2.10618 0.00000 -0.00000 0.00000 0.00000 2.10619 A26 2.07634 0.00000 0.00000 0.00000 0.00001 2.07634 A27 2.10066 -0.00000 -0.00000 -0.00001 -0.00001 2.10066 A28 1.93638 0.00000 0.00000 0.00001 0.00001 1.93639 A29 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A30 1.93648 -0.00000 0.00000 -0.00001 -0.00001 1.93648 A31 1.90952 0.00000 -0.00000 0.00001 0.00000 1.90952 A32 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A33 1.90947 0.00000 -0.00000 -0.00000 -0.00000 1.90947 A34 2.11606 -0.00000 0.00000 0.00000 0.00000 2.11606 A35 2.08158 0.00000 0.00000 0.00001 0.00001 2.08159 A36 2.08552 0.00000 -0.00000 -0.00001 -0.00001 2.08551 A37 2.05590 0.00001 -0.00000 -0.00000 -0.00000 2.05589 A38 2.11323 -0.00001 -0.00000 -0.00001 -0.00001 2.11321 A39 2.11394 -0.00000 0.00000 0.00001 0.00002 2.11395 A40 2.11565 -0.00000 -0.00000 -0.00000 -0.00000 2.11565 A41 2.08548 0.00000 -0.00000 0.00001 0.00001 2.08548 A42 2.08206 -0.00000 0.00000 -0.00001 -0.00001 2.08205 A43 2.10845 -0.00001 0.00000 0.00001 0.00001 2.10846 A44 2.08537 0.00001 -0.00000 0.00001 0.00001 2.08537 A45 2.08934 0.00001 0.00000 -0.00001 -0.00001 2.08932 A46 1.94442 -0.00000 0.00000 -0.00001 -0.00000 1.94442 A47 1.93755 0.00000 -0.00000 0.00000 0.00000 1.93755 A48 1.94455 0.00000 0.00000 0.00000 0.00000 1.94455 A49 1.87341 0.00000 -0.00000 -0.00000 -0.00000 1.87341 A50 1.88676 0.00000 0.00000 -0.00000 -0.00000 1.88676 A51 1.87394 -0.00000 -0.00000 0.00000 0.00000 1.87395 D1 -3.10871 -0.00047 -0.00001 0.00001 -0.00000 -3.10871 D2 -0.01575 0.00041 0.00000 0.00000 0.00000 -0.01575 D3 0.02330 -0.00052 -0.00000 0.00003 0.00002 0.02332 D4 3.11625 0.00035 0.00001 0.00002 0.00003 3.11628 D5 0.00131 -0.00017 0.00000 0.00002 0.00002 0.00132 D6 3.13454 -0.00012 0.00000 0.00000 0.00000 3.13455 D7 -3.13068 -0.00012 -0.00001 -0.00000 -0.00001 -3.13068 D8 0.00256 -0.00006 -0.00000 -0.00002 -0.00002 0.00254 D9 1.88496 0.00232 -0.00000 0.00000 -0.00000 1.88496 D10 -1.21275 0.00142 -0.00001 -0.00001 -0.00001 -1.21276 D11 -1.20659 0.00142 -0.00001 0.00001 -0.00000 -1.20659 D12 1.97889 0.00052 -0.00002 -0.00000 -0.00002 1.97887 D13 0.01989 -0.00041 -0.00000 -0.00002 -0.00002 0.01987 D14 -3.13032 -0.00035 -0.00001 -0.00002 -0.00003 -3.13034 D15 3.11271 0.00047 0.00001 -0.00002 -0.00001 3.11270 D16 -0.03749 0.00053 0.00000 -0.00002 -0.00002 -0.03751 D17 -3.11425 -0.00047 -0.00001 0.00000 -0.00001 -3.11425 D18 0.02168 -0.00052 -0.00000 0.00000 -0.00000 0.02168 D19 -0.01549 0.00041 -0.00000 0.00001 0.00001 -0.01548 D20 3.12044 0.00035 0.00000 0.00001 0.00001 3.12045 D21 3.11496 0.00047 0.00000 0.00001 0.00001 3.11497 D22 -0.03729 0.00052 0.00000 -0.00001 -0.00000 -0.03729 D23 0.01627 -0.00041 -0.00000 -0.00000 -0.00000 0.01627 D24 -3.13598 -0.00035 -0.00000 -0.00001 -0.00002 -3.13600 D25 0.00638 -0.00017 0.00000 -0.00002 -0.00001 0.00637 D26 3.13978 -0.00012 0.00000 -0.00000 -0.00000 3.13978 D27 -3.12953 -0.00012 -0.00000 -0.00002 -0.00002 -3.12954 D28 0.00388 -0.00006 -0.00000 -0.00000 -0.00001 0.00387 D29 0.00231 -0.00007 -0.00000 0.00001 0.00001 0.00232 D30 3.14112 0.00001 -0.00000 0.00000 0.00000 3.14113 D31 -3.13097 -0.00013 0.00000 -0.00000 0.00000 -3.13096 D32 0.00785 -0.00005 -0.00000 -0.00001 -0.00001 0.00784 D33 -0.00155 0.00007 -0.00000 -0.00000 -0.00001 -0.00156 D34 3.14135 0.00013 0.00000 -0.00001 -0.00001 3.14134 D35 -3.14047 -0.00001 -0.00000 0.00001 0.00000 -3.14047 D36 0.00242 0.00005 0.00000 -0.00000 0.00000 0.00243 D37 -3.14148 -0.00004 -0.00000 0.00002 0.00001 -3.14147 D38 0.00032 -0.00004 -0.00000 0.00001 0.00001 0.00033 D39 -0.00267 0.00004 -0.00000 0.00001 0.00000 -0.00267 D40 3.13913 0.00004 -0.00000 0.00000 0.00000 3.13913 D41 -0.00791 0.00017 0.00000 -0.00000 0.00000 -0.00791 D42 -3.13878 0.00012 0.00001 0.00001 0.00002 -3.13876 D43 3.13235 0.00012 -0.00000 0.00000 0.00000 3.13235 D44 0.00147 0.00006 0.00000 0.00002 0.00002 0.00149 D45 1.04162 -0.00000 0.00000 -0.00004 -0.00003 1.04158 D46 -3.14122 0.00000 0.00000 -0.00003 -0.00002 -3.14124 D47 -1.04086 -0.00000 0.00000 -0.00004 -0.00003 -1.04089 D48 -2.09977 -0.00000 0.00000 -0.00004 -0.00004 -2.09981 D49 0.00058 0.00000 0.00000 -0.00003 -0.00003 0.00055 D50 2.10094 -0.00000 0.00000 -0.00004 -0.00004 2.10090 D51 0.00915 -0.00007 -0.00000 -0.00002 -0.00003 0.00912 D52 -3.11557 0.00000 -0.00000 -0.00002 -0.00002 -3.11559 D53 -3.12407 -0.00012 -0.00000 -0.00001 -0.00001 -3.12408 D54 0.03440 -0.00006 -0.00000 -0.00000 -0.00001 0.03439 D55 -0.00499 0.00007 0.00000 0.00001 0.00001 -0.00498 D56 3.13426 0.00012 0.00000 0.00001 0.00001 3.13427 D57 3.11973 -0.00000 0.00000 0.00001 0.00001 3.11973 D58 -0.02421 0.00006 0.00000 0.00001 0.00001 -0.02420 D59 -0.54659 -0.00003 -0.00002 -0.00000 -0.00002 -0.54661 D60 1.54031 -0.00003 -0.00002 -0.00000 -0.00002 1.54029 D61 -2.65521 -0.00003 -0.00002 0.00000 -0.00002 -2.65523 D62 2.61243 0.00003 -0.00002 0.00000 -0.00002 2.61242 D63 -1.58385 0.00003 -0.00002 -0.00000 -0.00002 -1.58387 D64 0.50382 0.00003 -0.00002 0.00000 -0.00001 0.50380 D65 -0.00971 0.00017 -0.00000 0.00001 0.00001 -0.00970 D66 3.14052 0.00012 0.00001 0.00001 0.00002 3.14054 D67 3.13422 0.00012 -0.00000 0.00001 0.00001 3.13423 D68 0.00126 0.00006 0.00001 0.00001 0.00002 0.00128 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-1.189360D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3899 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4884 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3966 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4005 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3976 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3989 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4972 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3852 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2162 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3959 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3956 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5078 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3901 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0841 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0946 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.7818 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.4878 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.7281 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.77 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.1501 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.0199 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6953 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.8494 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.409 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7822 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.379 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.8381 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6744 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.9114 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4126 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.5905 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7219 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.6874 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6858 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3737 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9405 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8517 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2588 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.8868 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6754 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9654 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3592 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9466 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6957 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9524 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4073 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4101 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.4046 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2411 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2656 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4915 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7941 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.0789 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1198 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2176 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.489 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2932 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.8052 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.4828 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.7102 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4073 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0135 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4144 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3383 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1036 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3691 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -178.1157 -DE/DX = -0.0005 ! ! D2 D(19,1,2,22) -0.9026 -DE/DX = 0.0004 ! ! D3 D(30,1,2,3) 1.335 -DE/DX = -0.0005 ! ! D4 D(30,1,2,22) 178.5481 -DE/DX = 0.0003 ! ! D5 D(2,1,19,20) 0.0748 -DE/DX = -0.0002 ! ! D6 D(2,1,19,29) 179.596 -DE/DX = -0.0001 ! ! D7 D(30,1,19,20) -179.3746 -DE/DX = -0.0001 ! ! D8 D(30,1,19,29) 0.1467 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 108.0001 -DE/DX = 0.0023 ! ! D10 D(1,2,3,8) -69.4853 -DE/DX = 0.0014 ! ! D11 D(22,2,3,4) -69.1325 -DE/DX = 0.0014 ! ! D12 D(22,2,3,8) 113.382 -DE/DX = 0.0005 ! ! D13 D(1,2,22,21) 1.1395 -DE/DX = -0.0004 ! ! D14 D(1,2,22,23) -179.3539 -DE/DX = -0.0003 ! ! D15 D(3,2,22,21) 178.3453 -DE/DX = 0.0005 ! ! D16 D(3,2,22,23) -2.1481 -DE/DX = 0.0005 ! ! D17 D(2,3,4,5) -178.4333 -DE/DX = -0.0005 ! ! D18 D(2,3,4,18) 1.2424 -DE/DX = -0.0005 ! ! D19 D(8,3,4,5) -0.8876 -DE/DX = 0.0004 ! ! D20 D(8,3,4,18) 178.7881 -DE/DX = 0.0003 ! ! D21 D(2,3,8,7) 178.4738 -DE/DX = 0.0005 ! ! D22 D(2,3,8,9) -2.1365 -DE/DX = 0.0005 ! ! D23 D(4,3,8,7) 0.9321 -DE/DX = -0.0004 ! ! D24 D(4,3,8,9) -179.6783 -DE/DX = -0.0004 ! ! D25 D(3,4,5,6) 0.3656 -DE/DX = -0.0002 ! ! D26 D(3,4,5,17) 179.8963 -DE/DX = -0.0001 ! ! D27 D(18,4,5,6) -179.3086 -DE/DX = -0.0001 ! ! D28 D(18,4,5,17) 0.2221 -DE/DX = -0.0001 ! ! D29 D(4,5,6,7) 0.1325 -DE/DX = -0.0001 ! ! D30 D(4,5,6,11) 179.9732 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.3911 -DE/DX = -0.0001 ! ! D32 D(17,5,6,11) 0.4495 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0888 -DE/DX = 0.0001 ! ! D34 D(5,6,7,10) 179.986 -DE/DX = 0.0001 ! ! D35 D(11,6,7,8) -179.936 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.1389 -DE/DX = 0.0001 ! ! D37 D(5,6,11,12) -179.9936 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0181 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.1531 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.8586 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.4531 -DE/DX = 0.0002 ! ! D42 D(6,7,8,9) -179.8389 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) 179.4702 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) 0.0843 -DE/DX = 0.0001 ! ! D45 D(6,11,13,14) 59.6803 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9784 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6368 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3081 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0332 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3748 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.5242 -DE/DX = -0.0001 ! ! D52 D(1,19,20,25) -178.5091 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -178.996 -DE/DX = -0.0001 ! ! D54 D(29,19,20,25) 1.9708 -DE/DX = -0.0001 ! ! D55 D(19,20,21,22) -0.2857 -DE/DX = 0.0001 ! ! D56 D(19,20,21,24) 179.5801 -DE/DX = 0.0001 ! ! D57 D(25,20,21,22) 178.7471 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.3871 -DE/DX = 0.0001 ! ! D59 D(19,20,25,26) -31.3175 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 88.2533 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.1324 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.6815 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -90.7478 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 28.8666 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.5563 -DE/DX = 0.0002 ! ! D66 D(20,21,22,23) 179.9383 -DE/DX = 0.0001 ! ! D67 D(24,21,22,2) 179.5777 -DE/DX = 0.0001 ! ! D68 D(24,21,22,23) 0.0722 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03713421 RMS(Int)= 0.01317035 Iteration 2 RMS(Cart)= 0.00205636 RMS(Int)= 0.01315551 Iteration 3 RMS(Cart)= 0.00001974 RMS(Int)= 0.01315551 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.01315551 Iteration 1 RMS(Cart)= 0.02320482 RMS(Int)= 0.00778741 Iteration 2 RMS(Cart)= 0.01380346 RMS(Int)= 0.00867676 Iteration 3 RMS(Cart)= 0.00819219 RMS(Int)= 0.00988714 Iteration 4 RMS(Cart)= 0.00485608 RMS(Int)= 0.01076527 Iteration 5 RMS(Cart)= 0.00287661 RMS(Int)= 0.01132781 Iteration 6 RMS(Cart)= 0.00170339 RMS(Int)= 0.01167341 Iteration 7 RMS(Cart)= 0.00100844 RMS(Int)= 0.01188196 Iteration 8 RMS(Cart)= 0.00059694 RMS(Int)= 0.01200672 Iteration 9 RMS(Cart)= 0.00035333 RMS(Int)= 0.01208101 Iteration 10 RMS(Cart)= 0.00020913 RMS(Int)= 0.01212513 Iteration 11 RMS(Cart)= 0.00012378 RMS(Int)= 0.01215130 Iteration 12 RMS(Cart)= 0.00007326 RMS(Int)= 0.01216680 Iteration 13 RMS(Cart)= 0.00004336 RMS(Int)= 0.01217598 Iteration 14 RMS(Cart)= 0.00002566 RMS(Int)= 0.01218142 Iteration 15 RMS(Cart)= 0.00001519 RMS(Int)= 0.01218464 Iteration 16 RMS(Cart)= 0.00000899 RMS(Int)= 0.01218654 Iteration 17 RMS(Cart)= 0.00000532 RMS(Int)= 0.01218767 Iteration 18 RMS(Cart)= 0.00000315 RMS(Int)= 0.01218834 Iteration 19 RMS(Cart)= 0.00000186 RMS(Int)= 0.01218873 Iteration 20 RMS(Cart)= 0.00000110 RMS(Int)= 0.01218897 Iteration 21 RMS(Cart)= 0.00000065 RMS(Int)= 0.01218911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404394 -1.133534 0.542805 2 6 0 0.030785 -0.068474 1.335994 3 6 0 1.316860 -0.149772 2.080797 4 6 0 2.341389 0.769027 1.837447 5 6 0 3.535764 0.705658 2.544176 6 6 0 3.734252 -0.272770 3.522391 7 6 0 2.703137 -1.183267 3.777756 8 6 0 1.512936 -1.119629 3.071950 9 1 0 0.718022 -1.823714 3.288968 10 1 0 2.856718 -1.932941 4.543435 11 6 0 5.002080 -0.382821 4.311282 12 8 0 5.133610 -1.247213 5.156823 13 6 0 6.123291 0.601742 4.040675 14 1 0 5.793068 1.628643 4.218217 15 1 0 6.956763 0.371013 4.700514 16 1 0 6.455340 0.539989 3.000894 17 1 0 4.313609 1.425627 2.323103 18 1 0 2.202520 1.532297 1.080789 19 6 0 -1.610741 -1.062111 -0.143886 20 6 0 -2.431141 0.063681 -0.050370 21 6 0 -1.998780 1.119904 0.753684 22 6 0 -0.790942 1.056156 1.438971 23 1 0 -0.482945 1.887051 2.063847 24 1 0 -2.616687 2.006629 0.848742 25 6 0 -3.754674 0.123589 -0.770291 26 1 0 -3.727739 -0.445351 -1.701952 27 1 0 -4.556228 -0.296969 -0.154161 28 1 0 -4.032226 1.152136 -1.008667 29 1 0 -1.917324 -1.896757 -0.766103 30 1 0 0.213982 -2.019504 0.452418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397455 0.000000 3 C 2.509168 1.488399 0.000000 4 C 3.582619 2.508338 1.397523 0.000000 5 C 4.786749 3.787330 2.422812 1.389249 0.000000 6 C 5.171774 4.305548 2.817288 2.421662 1.397721 7 C 4.485994 3.787669 2.422715 2.776169 2.404792 8 C 3.173787 2.513014 1.400519 2.403613 2.775257 9 H 3.045912 2.714271 2.149503 3.385933 3.859029 10 H 5.222925 4.663669 3.408143 3.858570 3.379400 11 C 6.632869 5.802149 4.313957 3.811285 2.541168 12 O 7.209131 6.482822 5.023335 4.783302 3.632181 13 C 7.606376 6.699487 5.244776 4.380067 2.990920 14 H 7.716658 6.662682 5.269513 4.280315 2.957995 15 H 8.587017 7.712479 6.240404 5.445847 4.057711 16 H 7.476553 6.664611 5.265580 4.281432 2.959724 17 H 5.654938 4.642123 3.394274 2.134628 1.082714 18 H 3.767238 2.709988 2.147968 1.083695 2.145314 19 C 1.389934 2.423213 3.788459 4.785193 6.069365 20 C 2.427526 2.828524 4.316821 5.180580 6.538177 21 C 2.768486 2.422903 3.790353 4.487173 5.831693 22 C 2.397348 1.396650 2.511779 3.170603 4.479365 23 H 3.382850 2.148899 2.718131 3.045997 4.216210 24 H 3.853370 3.398908 4.651969 5.204970 6.513039 25 C 3.811686 4.336246 5.824422 6.661747 8.029632 26 H 4.069047 4.847437 6.312252 7.129963 8.491931 27 H 4.292240 4.828401 6.285688 7.258097 8.588750 28 H 4.559881 4.847203 6.312882 6.990716 8.372366 29 H 2.141192 3.399493 4.649380 5.658755 6.889607 30 H 1.084206 2.149601 2.713642 3.770951 4.778723 6 7 8 9 10 6 C 0.000000 7 C 1.399076 0.000000 8 C 2.419569 1.385205 0.000000 9 H 3.399641 2.142374 1.083845 0.000000 10 H 2.137466 1.082525 2.152323 2.481861 0.000000 11 C 1.497280 2.492088 3.775309 4.634053 2.656943 12 O 2.362013 2.795194 4.179982 4.828939 2.455749 13 C 2.596324 3.866890 5.015668 5.972004 4.165080 14 H 2.887606 4.201013 5.214063 6.207927 4.627396 15 H 3.490990 4.621753 5.874478 6.762483 4.705662 16 H 2.887362 4.201447 5.214091 6.211835 4.630863 17 H 2.158355 3.393517 3.857832 4.941594 4.281633 18 H 3.400866 3.859862 3.387175 4.282826 4.942242 19 C 6.529441 5.831252 4.483555 4.217542 6.533567 20 C 7.133716 6.524588 5.167674 4.962930 7.283611 21 C 6.517127 6.046291 4.766761 4.740629 6.874440 22 C 5.155974 4.763771 3.564900 3.740737 5.646044 23 H 4.957513 4.745045 3.746991 4.088156 5.647481 24 H 7.257995 6.859671 5.636482 5.634405 7.689546 25 C 8.641079 8.005994 6.637479 6.346226 8.727858 26 H 9.110700 8.481031 7.121057 6.824511 9.196349 27 H 9.069162 8.303246 6.922378 6.481035 8.927238 28 H 9.103792 8.586564 7.249909 7.063300 9.370223 29 H 7.277969 6.519539 5.205887 4.836733 7.140306 30 H 4.986794 4.237105 3.059248 2.887630 4.871135 11 12 13 14 15 11 C 0.000000 12 O 1.216311 0.000000 13 C 1.516478 2.375687 0.000000 14 H 2.163402 3.096193 1.093203 0.000000 15 H 2.130858 2.480073 1.087796 1.780009 0.000000 16 H 2.163483 3.096625 1.093259 1.762284 1.780080 17 H 2.774406 3.980758 2.627506 2.412772 3.708175 18 H 4.684153 5.738554 4.999930 4.769147 6.087185 19 C 8.002459 8.580095 8.949537 9.004692 9.946064 20 C 8.629957 9.276786 9.497604 9.397210 10.526068 21 C 7.995419 8.709871 8.777291 8.542523 9.815297 22 C 6.624192 7.363982 7.401484 7.169458 8.434099 23 H 6.347344 7.136932 7.014430 6.640514 8.037391 24 H 8.703118 9.445324 9.410067 9.067536 10.448078 25 C 10.137040 10.770858 10.997647 10.877030 12.030205 26 H 10.600595 11.234290 11.450631 11.401562 12.482652 27 H 10.550299 11.090648 11.508973 11.398842 12.512516 28 H 10.596067 11.304100 11.354881 11.139290 12.408175 29 H 8.714929 9.231393 9.695314 9.834736 10.666588 30 H 6.363603 6.850591 7.393677 7.656136 8.320216 16 17 18 19 20 16 H 0.000000 17 H 2.414699 0.000000 18 H 4.770530 2.451819 0.000000 19 C 8.804432 6.882789 4.771974 0.000000 20 C 9.407796 7.278731 4.990708 1.396141 0.000000 21 C 8.766893 6.511743 4.234146 2.391108 1.396082 22 C 7.430655 5.193711 3.052182 2.768495 2.427632 23 H 7.129687 4.825666 2.881662 3.852735 3.404418 24 H 9.438457 7.109170 4.848050 3.378521 2.148925 25 C 10.892182 8.738512 6.395242 2.528778 1.507851 26 H 11.259785 9.185037 6.842712 2.699934 2.160556 27 H 11.485187 9.369001 7.109993 3.043262 2.157971 28 H 11.244570 8.990464 6.586532 3.393277 2.160218 29 H 9.498921 7.707526 5.669439 1.085256 2.149326 30 H 7.211122 5.672330 4.118789 2.145179 3.404282 21 22 23 24 25 21 C 0.000000 22 C 1.390164 0.000000 23 H 2.145413 1.084305 0.000000 24 H 1.084955 2.141288 2.458380 0.000000 25 C 2.529488 3.812379 4.674009 2.731690 0.000000 26 H 3.386660 4.554635 5.490904 3.708461 1.091974 27 H 3.061413 4.306553 5.126513 3.173988 1.094976 28 H 2.691064 4.062766 4.751614 2.486741 1.091681 29 H 3.378851 3.853672 4.937942 4.281736 2.730874 30 H 3.852656 3.382728 4.282941 4.937561 4.673125 26 27 28 29 30 26 H 0.000000 27 H 1.761836 0.000000 28 H 1.767858 1.762005 0.000000 29 H 2.501998 3.146047 3.718521 0.000000 30 H 4.759877 5.107835 5.497668 2.458114 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2315968 0.1996871 0.1913284 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.9099789069 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.17D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.52D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.012154 -0.002347 -0.027370 Rot= 0.999999 -0.001100 0.000082 -0.000026 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) = -655.457369278 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0043 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 -0.000749092 0.000047478 0.000176187 2 6 0.000255035 -0.002837796 0.002471489 3 6 -0.002223764 0.003359351 0.000937557 4 6 0.000306954 0.000148842 0.000525553 5 6 -0.000214339 0.000194638 -0.000118864 6 6 0.000173300 0.000027453 0.000106746 7 6 -0.000199171 0.000062095 -0.000236297 8 6 0.001171801 -0.002081757 -0.001666304 9 1 0.000105550 0.000023021 -0.000008392 10 1 -0.000057591 0.000110135 0.000058787 11 6 -0.000105442 0.000007260 -0.000061231 12 8 0.000042376 0.000037740 -0.000026065 13 6 -0.000045334 -0.000010394 -0.000055222 14 1 0.000022871 -0.000074968 -0.000008776 15 1 -0.000009436 -0.000005053 -0.000002567 16 1 -0.000043124 0.000002922 0.000094549 17 1 -0.000093055 -0.000081178 0.000069281 18 1 0.000179519 -0.000258561 -0.000176582 19 6 0.000179858 -0.000226195 0.000134724 20 6 0.000013733 0.000049479 0.000117950 21 6 0.000142144 -0.000219194 -0.000004106 22 6 0.001094302 0.001424994 -0.002180941 23 1 -0.000065820 -0.000128474 -0.000151161 24 1 -0.000020743 -0.000134499 0.000074236 25 6 -0.000096438 -0.000030092 -0.000062963 26 1 -0.000002673 0.000137255 0.000199184 27 1 0.000152292 0.000080892 -0.000115073 28 1 0.000001418 -0.000121821 0.000000506 29 1 0.000018625 0.000229963 0.000159944 30 1 0.000066246 0.000266462 -0.000252150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003359351 RMS 0.000744274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002269230 RMS 0.000333887 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 11 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00006 0.00142 0.00421 0.01092 0.01635 Eigenvalues --- 0.01740 0.01780 0.01936 0.01974 0.02088 Eigenvalues --- 0.02145 0.02152 0.02186 0.02198 0.02215 Eigenvalues --- 0.02326 0.02367 0.02379 0.02543 0.02597 Eigenvalues --- 0.02637 0.03557 0.06773 0.06861 0.07059 Eigenvalues --- 0.07148 0.12705 0.13220 0.13693 0.14696 Eigenvalues --- 0.14915 0.15539 0.15899 0.15982 0.16000 Eigenvalues --- 0.16009 0.16009 0.16038 0.16101 0.16208 Eigenvalues --- 0.17853 0.19724 0.20373 0.21775 0.22151 Eigenvalues --- 0.22605 0.22945 0.23013 0.23862 0.24273 Eigenvalues --- 0.25692 0.27164 0.30896 0.31257 0.31911 Eigenvalues --- 0.32594 0.33243 0.34211 0.34281 0.34459 Eigenvalues --- 0.34510 0.34611 0.35091 0.35361 0.35400 Eigenvalues --- 0.35587 0.35591 0.35689 0.35899 0.35957 Eigenvalues --- 0.36180 0.36773 0.42073 0.42621 0.42886 Eigenvalues --- 0.44648 0.45614 0.45731 0.46343 0.46912 Eigenvalues --- 0.48008 0.50377 0.893541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.44628386D-04 EMin= 5.51593697D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06827334 RMS(Int)= 0.00123326 Iteration 2 RMS(Cart)= 0.00262601 RMS(Int)= 0.00020814 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00020814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020814 Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000347 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000378 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000397 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64081 -0.00008 0.00000 -0.00104 -0.00096 2.63985 R2 2.62659 -0.00033 0.00000 -0.00030 -0.00030 2.62630 R3 2.04885 -0.00016 0.00000 -0.00035 -0.00035 2.04850 R4 2.81267 -0.00122 0.00000 -0.00742 -0.00742 2.80525 R5 2.63929 0.00013 0.00000 0.00187 0.00196 2.64124 R6 2.64094 0.00015 0.00000 0.00102 0.00111 2.64205 R7 2.64660 0.00022 0.00000 0.00009 0.00018 2.64678 R8 2.62530 -0.00026 0.00000 -0.00154 -0.00155 2.62375 R9 2.04789 -0.00008 0.00000 -0.00016 -0.00016 2.04772 R10 2.64131 -0.00003 0.00000 0.00063 0.00053 2.64184 R11 2.04603 -0.00014 0.00000 -0.00060 -0.00060 2.04543 R12 2.64387 -0.00006 0.00000 -0.00089 -0.00098 2.64289 R13 2.82945 -0.00014 0.00000 0.00059 0.00059 2.83004 R14 2.61766 -0.00030 0.00000 -0.00019 -0.00019 2.61747 R15 2.04568 -0.00004 0.00000 -0.00018 -0.00018 2.04550 R16 2.04817 -0.00009 0.00000 -0.00017 -0.00017 2.04800 R17 2.29849 -0.00004 0.00000 -0.00044 -0.00044 2.29805 R18 2.86573 -0.00012 0.00000 -0.00019 -0.00019 2.86554 R19 2.06585 -0.00008 0.00000 -0.00025 -0.00025 2.06560 R20 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 R21 2.06596 -0.00010 0.00000 -0.00041 -0.00041 2.06555 R22 2.63832 -0.00015 0.00000 -0.00108 -0.00116 2.63716 R23 2.05084 -0.00027 0.00000 -0.00086 -0.00086 2.04998 R24 2.63821 -0.00033 0.00000 0.00046 0.00037 2.63858 R25 2.84943 -0.00006 0.00000 -0.00049 -0.00049 2.84894 R26 2.62703 -0.00027 0.00000 -0.00195 -0.00196 2.62507 R27 2.05027 -0.00009 0.00000 -0.00027 -0.00027 2.05000 R28 2.04904 -0.00020 0.00000 -0.00049 -0.00049 2.04855 R29 2.06353 -0.00024 0.00000 -0.00043 -0.00043 2.06310 R30 2.06921 -0.00021 0.00000 -0.00083 -0.00083 2.06838 R31 2.06298 -0.00012 0.00000 -0.00026 -0.00026 2.06272 A1 2.10776 0.00014 0.00000 0.00048 0.00062 2.10838 A2 2.08576 -0.00007 0.00000 -0.00026 -0.00033 2.08543 A3 2.08957 -0.00007 0.00000 -0.00024 -0.00031 2.08927 A4 2.10770 0.00059 0.00000 0.00090 -0.00018 2.10752 A5 2.06273 -0.00025 0.00000 -0.00082 -0.00156 2.06117 A6 2.11235 -0.00032 0.00000 0.00209 0.00101 2.11336 A7 2.10645 0.00049 0.00000 0.00081 -0.00036 2.10609 A8 2.10940 -0.00030 0.00000 0.00226 0.00110 2.11049 A9 2.06676 -0.00016 0.00000 -0.00039 -0.00117 2.06559 A10 2.10796 0.00009 0.00000 0.00024 0.00039 2.10835 A11 2.08368 -0.00000 0.00000 -0.00075 -0.00083 2.08285 A12 2.09150 -0.00009 0.00000 0.00053 0.00045 2.09195 A13 2.10604 0.00001 0.00000 0.00065 0.00059 2.10663 A14 2.07538 0.00002 0.00000 -0.00011 -0.00010 2.07528 A15 2.10176 -0.00004 0.00000 -0.00057 -0.00056 2.10120 A16 2.06990 -0.00004 0.00000 -0.00057 -0.00071 2.06920 A17 2.14176 0.00007 0.00000 0.00097 0.00103 2.14279 A18 2.07151 -0.00004 0.00000 -0.00038 -0.00032 2.07119 A19 2.10638 0.00011 0.00000 0.00048 0.00046 2.10684 A20 2.06602 -0.00005 0.00000 -0.00006 -0.00005 2.06597 A21 2.11077 -0.00006 0.00000 -0.00041 -0.00040 2.11037 A22 2.10913 -0.00000 0.00000 0.00033 0.00048 2.10961 A23 2.08160 0.00005 0.00000 0.00052 0.00042 2.08202 A24 2.09244 -0.00004 0.00000 -0.00090 -0.00100 2.09144 A25 2.10607 0.00005 0.00000 -0.00008 -0.00008 2.10598 A26 2.07637 -0.00000 0.00000 -0.00025 -0.00025 2.07612 A27 2.10075 -0.00005 0.00000 0.00033 0.00033 2.10108 A28 1.93644 0.00000 0.00000 -0.00050 -0.00050 1.93594 A29 1.89710 -0.00001 0.00000 0.00054 0.00054 1.89764 A30 1.93649 -0.00001 0.00000 0.00007 0.00007 1.93657 A31 1.90941 0.00000 0.00000 -0.00027 -0.00027 1.90914 A32 1.87472 0.00001 0.00000 0.00012 0.00012 1.87484 A33 1.90945 0.00001 0.00000 0.00002 0.00002 1.90947 A34 2.11571 0.00003 0.00000 0.00062 0.00058 2.11629 A35 2.08165 0.00005 0.00000 -0.00040 -0.00038 2.08127 A36 2.08582 -0.00007 0.00000 -0.00023 -0.00022 2.08560 A37 2.05630 -0.00005 0.00000 -0.00043 -0.00057 2.05573 A38 2.11279 0.00007 0.00000 0.00142 0.00148 2.11427 A39 2.11386 -0.00003 0.00000 -0.00084 -0.00078 2.11308 A40 2.11565 0.00009 0.00000 0.00007 0.00002 2.11567 A41 2.08566 -0.00007 0.00000 -0.00119 -0.00117 2.08449 A42 2.08187 -0.00002 0.00000 0.00113 0.00115 2.08302 A43 2.10804 0.00005 0.00000 0.00072 0.00081 2.10885 A44 2.08566 0.00000 0.00000 -0.00080 -0.00089 2.08477 A45 2.08948 -0.00005 0.00000 0.00004 -0.00005 2.08943 A46 1.94443 -0.00001 0.00000 0.00034 0.00034 1.94477 A47 1.93760 -0.00001 0.00000 -0.00073 -0.00073 1.93687 A48 1.94427 0.00006 0.00000 0.00040 0.00040 1.94467 A49 1.87342 0.00001 0.00000 -0.00018 -0.00018 1.87324 A50 1.88689 -0.00003 0.00000 -0.00012 -0.00012 1.88678 A51 1.87404 -0.00002 0.00000 0.00028 0.00028 1.87432 D1 3.13216 0.00020 0.00000 0.04320 0.04315 -3.10788 D2 0.02093 -0.00048 0.00000 -0.03789 -0.03785 -0.01691 D3 -0.02419 0.00020 0.00000 0.04206 0.04201 0.01782 D4 -3.13542 -0.00048 0.00000 -0.03903 -0.03898 3.10878 D5 -0.01443 0.00018 0.00000 0.01289 0.01289 -0.00153 D6 3.12389 0.00013 0.00000 0.00765 0.00765 3.13154 D7 -3.14123 0.00018 0.00000 0.01404 0.01403 -3.12719 D8 -0.00291 0.00013 0.00000 0.00879 0.00879 0.00588 D9 2.09439 0.00074 0.00000 0.00000 0.00000 2.09439 D10 -1.08434 0.00157 0.00000 0.08614 0.08616 -0.99818 D11 -1.07844 0.00144 0.00000 0.08336 0.08339 -0.99505 D12 2.02602 0.00227 0.00000 0.16949 0.16954 2.19556 D13 -0.01683 0.00051 0.00000 0.04173 0.04170 0.02487 D14 3.12130 0.00033 0.00000 0.02767 0.02765 -3.13423 D15 -3.12797 -0.00019 0.00000 -0.03956 -0.03955 3.11567 D16 0.01016 -0.00037 0.00000 -0.05362 -0.05360 -0.04344 D17 3.12657 0.00029 0.00000 0.04358 0.04351 -3.11310 D18 -0.02578 0.00027 0.00000 0.04540 0.04534 0.01956 D19 0.02122 -0.00052 0.00000 -0.04055 -0.04052 -0.01929 D20 -3.13112 -0.00053 0.00000 -0.03873 -0.03869 3.11337 D21 -3.12588 -0.00029 0.00000 -0.04529 -0.04529 3.11202 D22 0.01022 -0.00045 0.00000 -0.05614 -0.05614 -0.04592 D23 -0.02059 0.00053 0.00000 0.03895 0.03893 0.01833 D24 3.11550 0.00037 0.00000 0.02810 0.02808 -3.13961 D25 -0.00915 0.00021 0.00000 0.01917 0.01917 0.01002 D26 3.12927 0.00014 0.00000 0.00896 0.00896 3.13822 D27 -3.13994 0.00022 0.00000 0.01736 0.01734 -3.12259 D28 -0.00152 0.00015 0.00000 0.00714 0.00713 0.00561 D29 -0.00401 0.00010 0.00000 0.00471 0.00471 0.00070 D30 -3.14124 -0.00001 0.00000 -0.00255 -0.00256 3.13939 D31 3.14081 0.00017 0.00000 0.01508 0.01507 -3.12731 D32 0.00358 0.00006 0.00000 0.00781 0.00781 0.01139 D33 0.00466 -0.00009 0.00000 -0.00633 -0.00633 -0.00167 D34 -3.13042 -0.00009 0.00000 -0.00748 -0.00748 -3.13790 D35 -3.14113 0.00001 0.00000 0.00064 0.00064 -3.14049 D36 0.00698 0.00001 0.00000 -0.00051 -0.00051 0.00647 D37 3.13814 0.00006 0.00000 0.00057 0.00057 3.13870 D38 -0.00326 0.00005 0.00000 0.00050 0.00050 -0.00275 D39 0.00092 -0.00005 0.00000 -0.00670 -0.00671 -0.00579 D40 -3.14048 -0.00006 0.00000 -0.00677 -0.00677 3.13594 D41 0.00783 -0.00023 0.00000 -0.01588 -0.01588 -0.00805 D42 -3.12823 -0.00007 0.00000 -0.00496 -0.00498 -3.13321 D43 -3.14044 -0.00023 0.00000 -0.01470 -0.01470 3.12804 D44 0.00668 -0.00007 0.00000 -0.00379 -0.00380 0.00288 D45 1.04169 0.00001 0.00000 0.00259 0.00259 1.04429 D46 -3.14124 0.00001 0.00000 0.00230 0.00230 -3.13894 D47 -1.04090 0.00001 0.00000 0.00272 0.00272 -1.03818 D48 -2.09970 -0.00000 0.00000 0.00253 0.00253 -2.09717 D49 0.00055 -0.00000 0.00000 0.00224 0.00224 0.00279 D50 2.10089 -0.00000 0.00000 0.00266 0.00266 2.10355 D51 0.00315 0.00010 0.00000 0.00896 0.00897 0.01212 D52 -3.11548 0.00002 0.00000 0.00152 0.00152 -3.11396 D53 -3.13516 0.00015 0.00000 0.01422 0.01422 -3.12093 D54 0.02940 0.00007 0.00000 0.00677 0.00677 0.03618 D55 0.00099 -0.00007 0.00000 -0.00509 -0.00509 -0.00410 D56 -3.13781 -0.00007 0.00000 -0.00916 -0.00916 3.13622 D57 3.11960 0.00001 0.00000 0.00239 0.00239 3.12198 D58 -0.01920 0.00001 0.00000 -0.00168 -0.00168 -0.02088 D59 -0.54975 0.00004 0.00000 0.00463 0.00463 -0.54512 D60 1.53720 0.00004 0.00000 0.00415 0.00415 1.54135 D61 -2.65835 0.00005 0.00000 0.00427 0.00427 -2.65408 D62 2.61557 -0.00004 0.00000 -0.00306 -0.00307 2.61250 D63 -1.58066 -0.00005 0.00000 -0.00355 -0.00355 -1.58422 D64 0.50697 -0.00004 0.00000 -0.00343 -0.00343 0.50354 D65 0.00609 -0.00024 0.00000 -0.02072 -0.02073 -0.01464 D66 -3.13204 -0.00006 0.00000 -0.00663 -0.00664 -3.13867 D67 -3.13830 -0.00023 0.00000 -0.01667 -0.01667 3.12822 D68 0.00677 -0.00005 0.00000 -0.00258 -0.00258 0.00419 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.253826 0.001800 NO RMS Displacement 0.068915 0.001200 NO Predicted change in Energy=-5.085329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435278 -1.144953 0.637742 2 6 0 -0.014247 -0.068173 1.421798 3 6 0 1.268944 -0.126958 2.165858 4 6 0 2.282171 0.803125 1.914797 5 6 0 3.495983 0.730374 2.584951 6 6 0 3.736621 -0.282593 3.517904 7 6 0 2.728586 -1.221162 3.760631 8 6 0 1.517486 -1.147327 3.092572 9 1 0 0.743397 -1.877630 3.297444 10 1 0 2.916806 -2.002124 4.486114 11 6 0 5.028752 -0.406569 4.264769 12 8 0 5.195872 -1.301824 5.070644 13 6 0 6.128830 0.603238 4.001109 14 1 0 5.791483 1.617058 4.231685 15 1 0 6.985551 0.357193 4.624675 16 1 0 6.428682 0.589229 2.950095 17 1 0 4.260170 1.464523 2.364448 18 1 0 2.116696 1.583552 1.181474 19 6 0 -1.616727 -1.075720 -0.090861 20 6 0 -2.419157 0.065677 -0.062346 21 6 0 -1.988643 1.144787 0.712101 22 6 0 -0.803962 1.084953 1.435030 23 1 0 -0.494249 1.936216 2.030505 24 1 0 -2.589310 2.047348 0.749480 25 6 0 -3.717889 0.124872 -0.825644 26 1 0 -3.674517 -0.479169 -1.734029 27 1 0 -4.546053 -0.256263 -0.219924 28 1 0 -3.966438 1.148799 -1.110717 29 1 0 -1.914957 -1.923229 -0.698793 30 1 0 0.175703 -2.038933 0.586737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396949 0.000000 3 C 2.505160 1.484473 0.000000 4 C 3.579163 2.505143 1.398111 0.000000 5 C 4.771089 3.783163 2.422882 1.388431 0.000000 6 C 5.142347 4.302168 2.818098 2.421603 1.398002 7 C 4.446153 3.784528 2.423043 2.775631 2.404083 8 C 3.136794 2.510431 1.400616 2.403364 2.774507 9 H 3.000017 2.714076 2.149777 3.386146 3.858246 10 H 5.175053 4.660609 3.408121 3.857961 3.378819 11 C 6.599709 5.799037 4.315062 3.811750 2.542402 12 O 7.168339 6.479299 5.023829 4.783288 3.632922 13 C 7.579968 6.696344 5.245933 4.380575 2.992248 14 H 7.701797 6.666481 5.269021 4.283192 2.960956 15 H 8.556914 7.709509 6.241777 5.446474 4.059165 16 H 7.447705 6.654262 5.267907 4.279152 2.958711 17 H 5.642527 4.637714 3.394066 2.133569 1.082395 18 H 3.775309 2.706819 2.147914 1.083609 2.144783 19 C 1.389776 2.423062 3.784182 4.770129 6.046631 20 C 2.427246 2.829168 4.313246 5.153194 6.514514 21 C 2.767920 2.423464 3.787165 4.450063 5.810373 22 C 2.396681 1.397685 2.509935 3.135892 4.465151 23 H 3.381844 2.149069 2.717325 3.000965 4.205166 24 H 3.852678 3.399763 4.649716 5.161141 6.491084 25 C 3.811757 4.336499 5.820739 6.631045 8.002421 26 H 4.069550 4.850334 6.306424 7.102137 8.457699 27 H 4.292299 4.823680 6.286721 7.232148 8.574096 28 H 4.559331 4.849172 6.306562 6.951139 8.337912 29 H 2.140441 3.398652 4.644356 5.646215 6.863152 30 H 1.084020 2.148792 2.710065 3.778656 4.763001 6 7 8 9 10 6 C 0.000000 7 C 1.398557 0.000000 8 C 2.419345 1.385106 0.000000 9 H 3.398843 2.141604 1.083757 0.000000 10 H 2.136894 1.082430 2.151915 2.480351 0.000000 11 C 1.497592 2.491683 3.775150 4.632926 2.656145 12 O 2.362043 2.794663 4.179374 4.827041 2.454840 13 C 2.596314 3.866254 5.015417 5.970991 4.164161 14 H 2.888012 4.202228 5.215981 6.210380 4.628929 15 H 3.491392 4.621637 5.874577 6.761691 4.705344 16 H 2.886117 4.198237 5.211120 6.207133 4.626850 17 H 2.158004 3.392342 3.856714 4.940462 4.280624 18 H 3.400817 3.859129 3.386598 4.282880 4.941447 19 C 6.504657 5.808346 4.467959 4.206407 6.508445 20 C 7.129732 6.539905 5.188645 5.006634 7.310047 21 C 6.533650 6.094546 4.818025 4.825251 6.943318 22 C 5.179328 4.817206 3.622104 3.826200 5.716929 23 H 5.003572 4.832084 3.831879 4.205036 5.759847 24 H 7.287674 6.930382 5.706294 5.744955 7.789607 25 C 8.637254 8.025133 6.661835 6.396323 8.761168 26 H 9.085506 8.470040 7.120352 6.840277 9.189947 27 H 9.087064 8.348426 6.966571 6.555836 8.993836 28 H 9.100007 8.612206 7.281020 7.125567 9.414451 29 H 7.239651 6.476252 5.172826 4.799879 7.087695 30 H 4.935241 4.154463 2.979018 2.774208 4.766565 11 12 13 14 15 11 C 0.000000 12 O 1.216078 0.000000 13 C 1.516376 2.375622 0.000000 14 H 2.162849 3.094912 1.093069 0.000000 15 H 2.131180 2.480761 1.087817 1.779747 0.000000 16 H 2.163281 3.097197 1.093041 1.762081 1.779934 17 H 2.775414 3.981421 2.629136 2.419661 3.709786 18 H 4.684801 5.738672 5.000857 4.775874 6.088131 19 C 7.973811 8.550074 8.919460 8.989829 9.914066 20 C 8.626603 9.284735 9.479911 9.394684 10.511978 21 C 8.016981 8.752146 8.775204 8.552243 9.821644 22 C 6.652263 7.410290 7.408131 7.183613 8.448667 23 H 6.401884 7.218368 7.037420 6.667645 8.072822 24 H 8.741500 9.513069 9.416183 9.085625 10.466696 25 C 10.134025 10.782245 10.976531 10.873424 12.013475 26 H 10.570608 11.210002 11.409164 11.383720 12.440646 27 H 10.574117 11.135008 11.511254 11.410118 12.522953 28 H 10.593793 11.320897 11.328849 11.134521 12.388197 29 H 8.669042 9.178041 9.652700 9.809814 10.618789 30 H 6.304333 6.771325 7.353823 7.628165 8.271662 16 17 18 19 20 16 H 0.000000 17 H 2.410718 0.000000 18 H 4.765492 2.451138 0.000000 19 C 8.760598 6.857062 4.756996 0.000000 20 C 9.361258 7.242894 4.942165 1.395526 0.000000 21 C 8.727463 6.471487 4.155314 2.390339 1.396277 22 C 7.406233 5.162686 2.973740 2.767208 2.426915 23 H 7.112453 4.789417 2.768079 3.851221 3.403559 24 H 9.396435 7.061387 4.748496 3.377224 2.148263 25 C 10.836269 8.696021 6.340240 2.529073 1.507592 26 H 11.187364 9.139733 6.803905 2.700069 2.160396 27 H 11.454635 9.337540 7.052734 3.044522 2.156887 28 H 11.174159 8.936081 6.515188 3.392599 2.160165 29 H 9.446858 7.680658 5.664551 1.084802 2.148262 30 H 7.182788 5.667216 4.152537 2.144697 3.403526 21 22 23 24 25 21 C 0.000000 22 C 1.389128 0.000000 23 H 2.144239 1.084048 0.000000 24 H 1.084811 2.140946 2.458181 0.000000 25 C 2.528869 3.810955 4.672302 2.729582 0.000000 26 H 3.385699 4.552967 5.488161 3.705238 1.091747 27 H 3.061365 4.305924 5.127232 3.174147 1.094539 28 H 2.689676 4.060316 4.747988 2.482782 1.091544 29 H 3.377688 3.851841 4.935868 4.279922 2.731552 30 H 3.851777 3.382013 4.281952 4.936545 4.673001 26 27 28 29 30 26 H 0.000000 27 H 1.761186 0.000000 28 H 1.767489 1.761722 0.000000 29 H 2.500615 3.151311 3.716936 0.000000 30 H 4.758468 5.111124 5.495482 2.456997 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2291580 0.2004402 0.1910153 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.3308109553 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.67D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.016119 0.015565 0.019462 Rot= 0.999993 -0.003170 -0.001658 -0.000884 Ang= -0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457827127 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0043 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 -0.001814943 -0.001264002 0.001637348 2 6 0.001747574 0.002420989 -0.001793711 3 6 0.000681068 -0.002490514 -0.002507633 4 6 -0.001040825 0.001753461 0.002231818 5 6 0.000227715 -0.000167837 -0.000153218 6 6 0.000437454 0.000197908 0.000132381 7 6 -0.000602108 -0.000114119 -0.000011463 8 6 0.000459118 -0.000278382 0.000508277 9 1 0.000001530 0.000044782 0.000055393 10 1 0.000052817 -0.000074281 -0.000042947 11 6 -0.000359664 0.000314797 -0.000410924 12 8 0.000112529 -0.000226768 0.000226128 13 6 -0.000027238 -0.000021643 0.000040960 14 1 -0.000008641 0.000029128 -0.000014652 15 1 -0.000032554 -0.000033473 0.000003959 16 1 0.000003049 0.000006855 -0.000028637 17 1 0.000066741 0.000088257 0.000005364 18 1 0.000172489 -0.000025988 0.000028314 19 6 0.000267791 -0.000399391 0.000149282 20 6 -0.000006566 0.000489221 0.000017344 21 6 -0.000102415 -0.000053173 -0.000287472 22 6 -0.000068662 -0.000175875 0.000240717 23 1 -0.000102661 0.000009984 0.000014308 24 1 0.000062459 0.000055077 0.000012940 25 6 0.000046371 -0.000120216 -0.000061227 26 1 0.000026022 0.000025850 0.000070496 27 1 -0.000099923 0.000001395 0.000012041 28 1 -0.000001001 -0.000025698 0.000025451 29 1 -0.000019933 -0.000004949 -0.000045680 30 1 -0.000077594 0.000038606 -0.000054958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002507633 RMS 0.000702401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002424954 RMS 0.000333422 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 11 out of 31 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=-5.09D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 1.6695D+00 8.2146D-01 Trust test= 9.00D-01 RLast= 2.74D-01 DXMaxT set to 9.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00142 0.00421 0.01202 0.01637 Eigenvalues --- 0.01742 0.01780 0.01937 0.01988 0.02094 Eigenvalues --- 0.02146 0.02152 0.02186 0.02198 0.02215 Eigenvalues --- 0.02333 0.02375 0.02378 0.02546 0.02599 Eigenvalues --- 0.02644 0.03556 0.06771 0.06858 0.07062 Eigenvalues --- 0.07150 0.12704 0.13210 0.13694 0.14701 Eigenvalues --- 0.14916 0.15541 0.15896 0.15981 0.15999 Eigenvalues --- 0.16009 0.16009 0.16038 0.16102 0.16210 Eigenvalues --- 0.17779 0.19698 0.20378 0.21773 0.22138 Eigenvalues --- 0.22605 0.22940 0.23011 0.23855 0.24270 Eigenvalues --- 0.25690 0.27164 0.30896 0.31244 0.31909 Eigenvalues --- 0.32603 0.33246 0.34211 0.34280 0.34459 Eigenvalues --- 0.34511 0.34611 0.35091 0.35361 0.35401 Eigenvalues --- 0.35587 0.35591 0.35689 0.35899 0.35963 Eigenvalues --- 0.36177 0.36770 0.42074 0.42616 0.42883 Eigenvalues --- 0.44643 0.45605 0.45730 0.46341 0.47015 Eigenvalues --- 0.48014 0.50420 0.893661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00512799D-05 EMin= 5.51580380D-05 Quartic linear search produced a step of -0.03993. Iteration 1 RMS(Cart)= 0.00449011 RMS(Int)= 0.00002273 Iteration 2 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63985 0.00062 0.00004 0.00097 0.00100 2.64085 R2 2.62630 -0.00023 0.00001 -0.00046 -0.00045 2.62585 R3 2.04850 -0.00007 0.00001 -0.00011 -0.00010 2.04840 R4 2.80525 0.00020 0.00030 -0.00025 0.00005 2.80530 R5 2.64124 0.00006 -0.00008 0.00036 0.00028 2.64152 R6 2.64205 0.00027 -0.00004 0.00036 0.00031 2.64236 R7 2.64678 0.00052 -0.00001 0.00123 0.00122 2.64800 R8 2.62375 0.00007 0.00006 0.00011 0.00017 2.62392 R9 2.04772 -0.00006 0.00001 -0.00010 -0.00009 2.04763 R10 2.64184 -0.00009 -0.00002 -0.00020 -0.00022 2.64162 R11 2.04543 0.00011 0.00002 0.00023 0.00026 2.04569 R12 2.64289 0.00030 0.00004 0.00072 0.00076 2.64365 R13 2.83004 -0.00037 -0.00002 -0.00147 -0.00149 2.82855 R14 2.61747 -0.00031 0.00001 -0.00077 -0.00077 2.61670 R15 2.04550 0.00003 0.00001 0.00008 0.00009 2.04558 R16 2.04800 -0.00002 0.00001 -0.00001 -0.00000 2.04800 R17 2.29805 0.00033 0.00002 0.00050 0.00051 2.29857 R18 2.86554 -0.00006 0.00001 -0.00014 -0.00013 2.86541 R19 2.06560 0.00003 0.00001 0.00004 0.00005 2.06565 R20 2.05568 -0.00002 -0.00000 -0.00005 -0.00005 2.05562 R21 2.06555 0.00003 0.00002 0.00009 0.00011 2.06566 R22 2.63716 0.00024 0.00005 0.00039 0.00044 2.63760 R23 2.04998 0.00003 0.00003 0.00002 0.00005 2.05003 R24 2.63858 -0.00012 -0.00001 -0.00020 -0.00022 2.63837 R25 2.84894 -0.00000 0.00002 -0.00011 -0.00009 2.84885 R26 2.62507 0.00014 0.00008 0.00005 0.00013 2.62520 R27 2.05000 0.00001 0.00001 0.00004 0.00005 2.05005 R28 2.04855 -0.00001 0.00002 -0.00001 0.00001 2.04856 R29 2.06310 -0.00007 0.00002 -0.00027 -0.00026 2.06285 R30 2.06838 0.00008 0.00003 0.00017 0.00020 2.06858 R31 2.06272 -0.00003 0.00001 -0.00002 -0.00001 2.06271 A1 2.10838 0.00012 -0.00002 0.00067 0.00064 2.10902 A2 2.08543 0.00001 0.00001 0.00009 0.00010 2.08553 A3 2.08927 -0.00013 0.00001 -0.00077 -0.00075 2.08851 A4 2.10752 0.00033 0.00001 0.00153 0.00158 2.10910 A5 2.06117 -0.00024 0.00006 -0.00108 -0.00099 2.06019 A6 2.11336 -0.00004 -0.00004 -0.00055 -0.00055 2.11281 A7 2.10609 0.00040 0.00001 0.00157 0.00162 2.10772 A8 2.11049 -0.00011 -0.00004 -0.00048 -0.00048 2.11001 A9 2.06559 -0.00025 0.00005 -0.00106 -0.00098 2.06461 A10 2.10835 0.00011 -0.00002 0.00061 0.00059 2.10894 A11 2.08285 0.00010 0.00003 0.00065 0.00068 2.08353 A12 2.09195 -0.00021 -0.00002 -0.00129 -0.00130 2.09065 A13 2.10663 -0.00002 -0.00002 0.00003 0.00001 2.10664 A14 2.07528 0.00002 0.00000 -0.00007 -0.00006 2.07521 A15 2.10120 0.00001 0.00002 0.00006 0.00008 2.10128 A16 2.06920 0.00004 0.00003 -0.00017 -0.00014 2.06906 A17 2.14279 -0.00014 -0.00004 -0.00044 -0.00049 2.14230 A18 2.07119 0.00010 0.00001 0.00062 0.00063 2.07182 A19 2.10684 0.00002 -0.00002 0.00004 0.00002 2.10686 A20 2.06597 -0.00002 0.00000 -0.00011 -0.00011 2.06586 A21 2.11037 0.00001 0.00002 0.00008 0.00009 2.11046 A22 2.10961 0.00010 -0.00002 0.00057 0.00054 2.11015 A23 2.08202 -0.00003 -0.00002 -0.00015 -0.00016 2.08186 A24 2.09144 -0.00007 0.00004 -0.00044 -0.00040 2.09104 A25 2.10598 0.00010 0.00000 0.00039 0.00039 2.10638 A26 2.07612 -0.00005 0.00001 0.00006 0.00007 2.07619 A27 2.10108 -0.00005 -0.00001 -0.00045 -0.00046 2.10062 A28 1.93594 0.00002 0.00002 0.00029 0.00032 1.93625 A29 1.89764 -0.00006 -0.00002 -0.00047 -0.00049 1.89715 A30 1.93657 0.00001 -0.00000 0.00003 0.00002 1.93659 A31 1.90914 0.00003 0.00001 0.00034 0.00035 1.90949 A32 1.87484 -0.00001 -0.00000 -0.00011 -0.00011 1.87473 A33 1.90947 0.00002 -0.00000 -0.00007 -0.00007 1.90940 A34 2.11629 -0.00004 -0.00002 -0.00008 -0.00010 2.11619 A35 2.08127 0.00005 0.00002 0.00017 0.00018 2.08145 A36 2.08560 -0.00001 0.00001 -0.00011 -0.00010 2.08550 A37 2.05573 0.00004 0.00002 -0.00012 -0.00010 2.05564 A38 2.11427 -0.00016 -0.00006 -0.00035 -0.00041 2.11386 A39 2.11308 0.00012 0.00003 0.00046 0.00049 2.11356 A40 2.11567 0.00004 -0.00000 0.00010 0.00010 2.11577 A41 2.08449 0.00006 0.00005 0.00043 0.00048 2.08497 A42 2.08302 -0.00009 -0.00005 -0.00053 -0.00058 2.08244 A43 2.10885 0.00010 -0.00003 0.00056 0.00052 2.10938 A44 2.08477 0.00004 0.00004 0.00029 0.00033 2.08509 A45 2.08943 -0.00013 0.00000 -0.00083 -0.00082 2.08861 A46 1.94477 -0.00006 -0.00001 -0.00037 -0.00038 1.94439 A47 1.93687 0.00009 0.00003 0.00057 0.00060 1.93746 A48 1.94467 -0.00001 -0.00002 -0.00004 -0.00006 1.94460 A49 1.87324 -0.00001 0.00001 0.00021 0.00022 1.87346 A50 1.88678 0.00003 0.00000 0.00002 0.00002 1.88680 A51 1.87432 -0.00004 -0.00001 -0.00039 -0.00040 1.87392 D1 -3.10788 -0.00045 -0.00172 0.00220 0.00048 -3.10740 D2 -0.01691 0.00047 0.00151 0.00003 0.00154 -0.01537 D3 0.01782 -0.00054 -0.00168 0.00153 -0.00015 0.01767 D4 3.10878 0.00039 0.00156 -0.00064 0.00091 3.10970 D5 -0.00153 -0.00014 -0.00051 0.00253 0.00202 0.00049 D6 3.13154 -0.00014 -0.00031 0.00006 -0.00025 3.13129 D7 -3.12719 -0.00006 -0.00056 0.00320 0.00264 -3.12456 D8 0.00588 -0.00006 -0.00035 0.00072 0.00037 0.00625 D9 2.09439 0.00242 -0.00000 0.00000 0.00000 2.09440 D10 -0.99818 0.00142 -0.00344 -0.00059 -0.00403 -1.00221 D11 -0.99505 0.00148 -0.00333 0.00225 -0.00108 -0.99613 D12 2.19556 0.00047 -0.00677 0.00166 -0.00511 2.19045 D13 0.02487 -0.00054 -0.00167 -0.00287 -0.00454 0.02034 D14 -3.13423 -0.00041 -0.00110 -0.00125 -0.00235 -3.13659 D15 3.11567 0.00040 0.00158 -0.00499 -0.00341 3.11226 D16 -0.04344 0.00053 0.00214 -0.00337 -0.00123 -0.04467 D17 -3.11310 -0.00046 -0.00174 0.00147 -0.00027 -3.11337 D18 0.01956 -0.00061 -0.00181 -0.00220 -0.00401 0.01555 D19 -0.01929 0.00053 0.00162 0.00205 0.00367 -0.01562 D20 3.11337 0.00037 0.00155 -0.00161 -0.00007 3.11330 D21 3.11202 0.00053 0.00181 0.00051 0.00231 3.11433 D22 -0.04592 0.00057 0.00224 -0.00117 0.00107 -0.04486 D23 0.01833 -0.00047 -0.00155 -0.00014 -0.00169 0.01664 D24 -3.13961 -0.00043 -0.00112 -0.00182 -0.00294 3.14064 D25 0.01002 -0.00028 -0.00077 -0.00303 -0.00379 0.00623 D26 3.13822 -0.00016 -0.00036 -0.00099 -0.00135 3.13687 D27 -3.12259 -0.00013 -0.00069 0.00065 -0.00005 -3.12264 D28 0.00561 -0.00001 -0.00028 0.00268 0.00239 0.00800 D29 0.00070 -0.00003 -0.00019 0.00202 0.00184 0.00253 D30 3.13939 0.00006 0.00010 0.00157 0.00167 3.14106 D31 -3.12731 -0.00015 -0.00060 -0.00004 -0.00064 -3.12795 D32 0.01139 -0.00007 -0.00031 -0.00049 -0.00081 0.01058 D33 -0.00167 0.00008 0.00025 -0.00011 0.00014 -0.00153 D34 -3.13790 0.00010 0.00030 -0.00174 -0.00144 -3.13934 D35 -3.14049 0.00000 -0.00003 0.00033 0.00030 -3.14019 D36 0.00647 0.00002 0.00002 -0.00130 -0.00128 0.00519 D37 3.13870 -0.00004 -0.00002 0.00290 0.00288 3.14158 D38 -0.00275 -0.00003 -0.00002 0.00305 0.00302 0.00027 D39 -0.00579 0.00005 0.00027 0.00245 0.00271 -0.00308 D40 3.13594 0.00005 0.00027 0.00259 0.00286 3.13880 D41 -0.00805 0.00017 0.00063 -0.00083 -0.00019 -0.00824 D42 -3.13321 0.00013 0.00020 0.00086 0.00106 -3.13215 D43 3.12804 0.00016 0.00059 0.00084 0.00143 3.12947 D44 0.00288 0.00012 0.00015 0.00253 0.00268 0.00556 D45 1.04429 -0.00000 -0.00010 -0.00191 -0.00201 1.04227 D46 -3.13894 0.00000 -0.00009 -0.00161 -0.00170 -3.14064 D47 -1.03818 -0.00001 -0.00011 -0.00199 -0.00210 -1.04028 D48 -2.09717 -0.00000 -0.00010 -0.00177 -0.00187 -2.09904 D49 0.00279 0.00000 -0.00009 -0.00147 -0.00156 0.00123 D50 2.10355 -0.00001 -0.00011 -0.00185 -0.00195 2.10160 D51 0.01212 -0.00012 -0.00036 -0.00217 -0.00253 0.00959 D52 -3.11396 -0.00002 -0.00006 -0.00118 -0.00124 -3.11519 D53 -3.12093 -0.00012 -0.00057 0.00031 -0.00026 -3.12120 D54 0.03618 -0.00003 -0.00027 0.00130 0.00103 0.03721 D55 -0.00410 0.00005 0.00020 -0.00069 -0.00049 -0.00459 D56 3.13622 0.00014 0.00037 0.00057 0.00094 3.13715 D57 3.12198 -0.00005 -0.00010 -0.00170 -0.00179 3.12019 D58 -0.02088 0.00004 0.00007 -0.00043 -0.00037 -0.02125 D59 -0.54512 -0.00006 -0.00019 0.01255 0.01236 -0.53275 D60 1.54135 -0.00004 -0.00017 0.01295 0.01278 1.55413 D61 -2.65408 -0.00004 -0.00017 0.01281 0.01264 -2.64143 D62 2.61250 0.00004 0.00012 0.01358 0.01371 2.62621 D63 -1.58422 0.00006 0.00014 0.01399 0.01413 -1.57009 D64 0.50354 0.00006 0.00014 0.01385 0.01399 0.51753 D65 -0.01464 0.00029 0.00083 0.00324 0.00407 -0.01057 D66 -3.13867 0.00016 0.00026 0.00161 0.00187 -3.13680 D67 3.12822 0.00019 0.00067 0.00198 0.00265 3.13087 D68 0.00419 0.00006 0.00010 0.00035 0.00045 0.00464 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.027461 0.001800 NO RMS Displacement 0.004491 0.001200 NO Predicted change in Energy=-5.859493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436383 -1.146218 0.634917 2 6 0 -0.013629 -0.070681 1.420694 3 6 0 1.270541 -0.128988 2.163156 4 6 0 2.283855 0.801657 1.913611 5 6 0 3.498038 0.728446 2.583230 6 6 0 3.737813 -0.283063 3.517812 7 6 0 2.729051 -1.221292 3.761149 8 6 0 1.518924 -1.148273 3.092078 9 1 0 0.744394 -1.877699 3.298401 10 1 0 2.917099 -2.002035 4.486981 11 6 0 5.029025 -0.405572 4.264928 12 8 0 5.197534 -1.301227 5.070481 13 6 0 6.127646 0.606138 4.002893 14 1 0 5.788219 1.619586 4.232169 15 1 0 6.983435 0.361463 4.628229 16 1 0 6.429682 0.592091 2.952444 17 1 0 4.262326 1.462631 2.362532 18 1 0 2.120319 1.581463 1.179266 19 6 0 -1.618515 -1.075976 -0.092031 20 6 0 -2.419858 0.066444 -0.062548 21 6 0 -1.988662 1.143878 0.713647 22 6 0 -0.804807 1.081566 1.437849 23 1 0 -0.496209 1.931489 2.035819 24 1 0 -2.588417 2.047000 0.752893 25 6 0 -3.718645 0.126906 -0.825560 26 1 0 -3.679754 -0.486724 -1.727536 27 1 0 -4.549585 -0.241731 -0.215728 28 1 0 -3.960036 1.149555 -1.121159 29 1 0 -1.917443 -1.922397 -0.701182 30 1 0 0.174350 -2.040122 0.580812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397479 0.000000 3 C 2.506763 1.484500 0.000000 4 C 3.581756 2.506467 1.398277 0.000000 5 C 4.773882 3.784427 2.423509 1.388520 0.000000 6 C 5.145875 4.303059 2.818911 2.421584 1.397887 7 C 4.449599 3.784696 2.423626 2.775593 2.404228 8 C 3.140202 2.510666 1.401260 2.403358 2.774507 9 H 3.003904 2.713981 2.150256 3.386227 3.858240 10 H 5.178480 4.660623 3.408757 3.857969 3.378948 11 C 6.602743 5.799153 4.315107 3.810781 2.541265 12 O 7.172118 6.480077 5.024734 4.783040 3.632393 13 C 7.582908 6.696349 5.245618 4.379275 2.990860 14 H 7.702958 6.665045 5.267612 4.280803 2.959402 15 H 8.559985 7.709340 6.241337 5.445087 4.057671 16 H 7.452214 6.655957 5.268744 4.279131 2.957947 17 H 5.645229 4.639169 3.394669 2.133720 1.082530 18 H 3.778000 2.709539 2.148442 1.083561 2.144029 19 C 1.389541 2.423760 3.785406 4.772484 6.049137 20 C 2.427175 2.829973 4.314046 5.154674 6.516124 21 C 2.767726 2.424010 3.787303 4.451004 5.811350 22 C 2.396551 1.397831 2.509697 3.137600 4.466661 23 H 3.382068 2.149406 2.717201 3.003367 4.207253 24 H 3.852507 3.400010 4.649228 5.161122 6.491044 25 C 3.811441 4.337263 5.821502 6.632372 8.003887 26 H 4.066396 4.850250 6.306416 7.105105 8.460498 27 H 4.296525 4.825146 6.288535 7.233164 8.575525 28 H 4.557468 4.850168 6.307165 6.951046 8.338027 29 H 2.140363 3.399371 4.645858 5.648763 6.865986 30 H 1.083968 2.149287 2.712541 3.781809 4.766712 6 7 8 9 10 6 C 0.000000 7 C 1.398960 0.000000 8 C 2.419360 1.384700 0.000000 9 H 3.398759 2.140997 1.083757 0.000000 10 H 2.137224 1.082476 2.151641 2.479684 0.000000 11 C 1.496803 2.491802 3.774651 4.632429 2.656734 12 O 2.361827 2.795380 4.179670 4.827323 2.456010 13 C 2.595628 3.866315 5.014764 5.970357 4.164675 14 H 2.886961 4.201305 5.214185 6.208309 4.628650 15 H 3.490345 4.621334 5.873665 6.760764 4.705440 16 H 2.886467 4.199647 5.211900 6.208224 4.628448 17 H 2.158063 3.392714 3.856852 4.940597 4.280985 18 H 3.400226 3.859029 3.387031 4.283655 4.941386 19 C 6.507681 5.811148 4.470715 4.209646 6.511277 20 C 7.131482 6.541420 5.190491 5.008807 7.311629 21 C 6.533913 6.094105 4.818096 4.824984 6.942716 22 C 5.179175 4.815499 3.620550 3.823470 5.714752 23 H 5.002748 4.828985 3.829018 4.200371 5.755995 24 H 7.286642 6.928694 5.705419 5.743735 7.787734 25 C 8.638965 8.026726 6.663790 6.398766 8.762910 26 H 9.087103 8.469831 7.119872 6.838709 9.188845 27 H 9.089664 8.351864 6.970667 6.561379 8.998084 28 H 9.101062 8.614043 7.283569 7.129406 9.416939 29 H 7.243566 6.480266 5.176554 4.804585 7.091980 30 H 4.940798 4.160711 2.984917 2.781477 4.773078 11 12 13 14 15 11 C 0.000000 12 O 1.216351 0.000000 13 C 1.516307 2.375478 0.000000 14 H 2.163034 3.095614 1.093095 0.000000 15 H 2.130739 2.479833 1.087789 1.779966 0.000000 16 H 2.163281 3.096599 1.093099 1.762077 1.779912 17 H 2.774369 3.980768 2.627506 2.418372 3.708152 18 H 4.682968 5.737657 4.998279 4.772332 6.085527 19 C 7.976360 8.553408 8.921934 8.990242 9.916684 20 C 8.627613 9.286719 9.480448 9.393048 10.512485 21 C 8.016254 8.752254 8.773982 8.549044 9.820114 22 C 6.651132 7.409576 7.407050 7.180924 8.447117 23 H 6.399921 7.216532 7.035723 6.664478 8.070356 24 H 8.739275 9.511741 9.413200 9.080532 10.463251 25 C 10.135006 10.784299 10.976934 10.871484 12.013882 26 H 10.571615 11.210829 11.411278 11.384073 12.442619 27 H 10.576053 11.138800 11.511686 11.406948 12.523510 28 H 10.593941 11.322713 11.327513 11.131375 12.386933 29 H 8.672740 9.182638 9.656359 9.811260 10.622818 30 H 6.309701 6.777571 7.359012 7.631605 8.277248 16 17 18 19 20 16 H 0.000000 17 H 2.408997 0.000000 18 H 4.763782 2.449986 0.000000 19 C 8.764972 6.859569 4.759943 0.000000 20 C 9.363804 7.244441 4.944754 1.395759 0.000000 21 C 8.728413 6.472655 4.158366 2.390371 1.396163 22 C 7.407524 5.164889 2.978779 2.767244 2.426943 23 H 7.113519 4.792726 2.775324 3.851254 3.403228 24 H 9.395791 7.061522 4.750865 3.377512 2.148478 25 C 10.838738 8.697355 6.342599 2.528940 1.507545 26 H 11.192263 9.143592 6.809386 2.696443 2.159982 27 H 11.457612 9.338203 7.053911 3.049990 2.157354 28 H 11.173685 8.935399 6.515307 3.390400 2.160078 29 H 9.452308 7.683378 5.667155 1.084829 2.148433 30 H 7.189044 5.670569 4.154614 2.143982 3.403152 21 22 23 24 25 21 C 0.000000 22 C 1.389195 0.000000 23 H 2.143801 1.084052 0.000000 24 H 1.084839 2.140676 2.456944 0.000000 25 C 2.529077 3.811148 4.672055 2.730511 0.000000 26 H 3.387924 4.554615 5.490497 3.709893 1.091611 27 H 3.056465 4.302185 5.120762 3.165865 1.094646 28 H 2.693114 4.063079 4.751424 2.489742 1.091540 29 H 3.377700 3.851910 4.935941 4.280264 2.731198 30 H 3.851509 3.382040 4.282567 4.936300 4.672184 26 27 28 29 30 26 H 0.000000 27 H 1.761304 0.000000 28 H 1.767388 1.761548 0.000000 29 H 2.494053 3.160455 3.712878 0.000000 30 H 4.753487 5.117054 5.492167 2.456210 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2291879 0.2003683 0.1909660 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2421509066 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.68D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000210 -0.000139 -0.000232 Rot= 1.000000 -0.000129 -0.000023 -0.000102 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457833388 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0043 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 -0.001355888 -0.001123124 0.001906961 2 6 0.001367870 0.002393260 -0.002006687 3 6 0.000843815 -0.002656557 -0.001842674 4 6 -0.001048624 0.001497058 0.001785252 5 6 0.000054788 -0.000021790 0.000061810 6 6 0.000088710 0.000044860 -0.000031393 7 6 -0.000141758 -0.000038398 -0.000026632 8 6 0.000123772 -0.000072192 0.000173475 9 1 0.000001784 0.000011518 -0.000025693 10 1 0.000017255 -0.000002587 -0.000003308 11 6 -0.000051282 0.000034279 -0.000057614 12 8 0.000012712 -0.000026919 0.000031857 13 6 0.000009552 0.000001382 0.000006818 14 1 0.000007269 0.000000275 0.000000178 15 1 -0.000003772 0.000000375 0.000002741 16 1 -0.000000422 -0.000001420 0.000000177 17 1 -0.000012321 0.000005808 0.000002171 18 1 0.000026557 0.000006392 0.000020951 19 6 0.000158520 -0.000085221 0.000004052 20 6 -0.000018510 0.000197183 0.000084351 21 6 -0.000155023 -0.000093340 -0.000092480 22 6 0.000101579 -0.000073162 0.000012588 23 1 -0.000020403 -0.000002768 -0.000005752 24 1 0.000024645 0.000017927 -0.000002287 25 6 0.000015899 -0.000036342 -0.000039355 26 1 0.000000498 -0.000001336 0.000011994 27 1 -0.000009214 0.000006123 0.000008887 28 1 -0.000012032 0.000008643 0.000008313 29 1 -0.000014198 0.000001054 0.000004883 30 1 -0.000011779 0.000009017 0.000006414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656557 RMS 0.000635076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387219 RMS 0.000306432 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 11 out of 31 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= -6.26D-06 DEPred=-5.86D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 1.6695D+00 1.1086D-01 Trust test= 1.07D+00 RLast= 3.70D-02 DXMaxT set to 9.93D-01 ITU= 1 1 0 Eigenvalues --- 0.00006 0.00142 0.00423 0.01211 0.01635 Eigenvalues --- 0.01739 0.01792 0.01938 0.01984 0.02096 Eigenvalues --- 0.02145 0.02152 0.02185 0.02198 0.02216 Eigenvalues --- 0.02326 0.02372 0.02512 0.02529 0.02602 Eigenvalues --- 0.02689 0.03558 0.06772 0.06862 0.07059 Eigenvalues --- 0.07148 0.12594 0.13237 0.13633 0.14561 Eigenvalues --- 0.14913 0.15377 0.15873 0.15981 0.15998 Eigenvalues --- 0.16002 0.16011 0.16029 0.16110 0.16220 Eigenvalues --- 0.17881 0.19332 0.20275 0.21774 0.22249 Eigenvalues --- 0.22574 0.22908 0.23012 0.23334 0.24127 Eigenvalues --- 0.25668 0.27281 0.30877 0.31252 0.31899 Eigenvalues --- 0.32544 0.33162 0.34196 0.34213 0.34459 Eigenvalues --- 0.34500 0.34613 0.35087 0.35263 0.35394 Eigenvalues --- 0.35440 0.35587 0.35596 0.35693 0.35908 Eigenvalues --- 0.36123 0.36252 0.42092 0.42615 0.42905 Eigenvalues --- 0.43851 0.45334 0.45732 0.46010 0.46503 Eigenvalues --- 0.47949 0.50279 0.892381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.51D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41274 0.41202 0.40665 0.40625 0.40593 D61 A39 A38 A51 A49 1 0.40553 -0.00713 0.00708 -0.00513 0.00497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.11196927D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13815 -0.13815 Iteration 1 RMS(Cart)= 0.00097804 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64085 0.00015 0.00014 0.00031 0.00045 2.64130 R2 2.62585 -0.00008 -0.00006 -0.00024 -0.00030 2.62555 R3 2.04840 -0.00001 -0.00001 -0.00001 -0.00002 2.04838 R4 2.80530 0.00003 0.00001 -0.00001 -0.00001 2.80529 R5 2.64152 -0.00005 0.00004 -0.00022 -0.00018 2.64133 R6 2.64236 -0.00003 0.00004 -0.00017 -0.00013 2.64224 R7 2.64800 0.00012 0.00017 0.00022 0.00039 2.64839 R8 2.62392 0.00006 0.00002 0.00016 0.00019 2.62411 R9 2.04763 -0.00001 -0.00001 -0.00001 -0.00003 2.04761 R10 2.64162 -0.00003 -0.00003 -0.00011 -0.00014 2.64148 R11 2.04569 -0.00001 0.00004 -0.00004 -0.00001 2.04568 R12 2.64365 0.00006 0.00010 0.00014 0.00025 2.64390 R13 2.82855 -0.00003 -0.00021 0.00002 -0.00018 2.82837 R14 2.61670 -0.00009 -0.00011 -0.00017 -0.00028 2.61643 R15 2.04558 0.00000 0.00001 -0.00000 0.00001 2.04559 R16 2.04800 -0.00001 -0.00000 -0.00003 -0.00003 2.04798 R17 2.29857 0.00004 0.00007 0.00001 0.00008 2.29865 R18 2.86541 0.00001 -0.00002 0.00003 0.00001 2.86541 R19 2.06565 -0.00000 0.00001 -0.00002 -0.00001 2.06564 R20 2.05562 -0.00000 -0.00001 -0.00000 -0.00001 2.05561 R21 2.06566 -0.00000 0.00002 -0.00000 0.00001 2.06567 R22 2.63760 0.00011 0.00006 0.00029 0.00035 2.63795 R23 2.05003 0.00000 0.00001 -0.00001 -0.00000 2.05003 R24 2.63837 -0.00011 -0.00003 -0.00031 -0.00033 2.63803 R25 2.84885 0.00001 -0.00001 0.00002 0.00000 2.84885 R26 2.62520 0.00010 0.00002 0.00027 0.00029 2.62549 R27 2.05005 0.00000 0.00001 0.00000 0.00001 2.05006 R28 2.04856 -0.00001 0.00000 -0.00002 -0.00002 2.04854 R29 2.06285 -0.00001 -0.00004 0.00001 -0.00003 2.06282 R30 2.06858 0.00001 0.00003 -0.00001 0.00002 2.06860 R31 2.06271 0.00001 -0.00000 0.00003 0.00003 2.06274 A1 2.10902 -0.00001 0.00009 -0.00002 0.00007 2.10910 A2 2.08553 0.00000 0.00001 -0.00011 -0.00009 2.08544 A3 2.08851 0.00001 -0.00010 0.00012 0.00002 2.08853 A4 2.10910 -0.00001 0.00022 -0.00030 -0.00008 2.10902 A5 2.06019 -0.00001 -0.00014 -0.00009 -0.00022 2.05996 A6 2.11281 0.00006 -0.00008 0.00037 0.00029 2.11310 A7 2.10772 0.00007 0.00022 0.00012 0.00035 2.10806 A8 2.11001 -0.00002 -0.00007 -0.00007 -0.00014 2.10987 A9 2.06461 -0.00002 -0.00014 -0.00007 -0.00021 2.06440 A10 2.10894 -0.00000 0.00008 -0.00001 0.00007 2.10901 A11 2.08353 0.00003 0.00009 0.00011 0.00020 2.08373 A12 2.09065 -0.00003 -0.00018 -0.00009 -0.00027 2.09038 A13 2.10664 0.00001 0.00000 0.00007 0.00007 2.10671 A14 2.07521 -0.00002 -0.00001 -0.00014 -0.00014 2.07507 A15 2.10128 0.00000 0.00001 0.00006 0.00007 2.10136 A16 2.06906 -0.00000 -0.00002 -0.00006 -0.00008 2.06898 A17 2.14230 0.00001 -0.00007 0.00016 0.00009 2.14239 A18 2.07182 -0.00001 0.00009 -0.00010 -0.00001 2.07181 A19 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10685 A20 2.06586 -0.00002 -0.00001 -0.00018 -0.00019 2.06566 A21 2.11046 0.00001 0.00001 0.00019 0.00020 2.11066 A22 2.11015 0.00001 0.00007 0.00008 0.00015 2.11031 A23 2.08186 -0.00003 -0.00002 -0.00017 -0.00019 2.08167 A24 2.09104 0.00001 -0.00005 0.00010 0.00005 2.09109 A25 2.10638 -0.00001 0.00005 -0.00004 0.00001 2.10639 A26 2.07619 0.00003 0.00001 0.00012 0.00013 2.07632 A27 2.10062 -0.00002 -0.00006 -0.00007 -0.00014 2.10048 A28 1.93625 0.00001 0.00004 0.00008 0.00013 1.93638 A29 1.89715 -0.00001 -0.00007 0.00001 -0.00006 1.89709 A30 1.93659 -0.00000 0.00000 -0.00006 -0.00006 1.93653 A31 1.90949 -0.00000 0.00005 -0.00004 0.00001 1.90950 A32 1.87473 -0.00000 -0.00002 0.00001 -0.00001 1.87473 A33 1.90940 0.00000 -0.00001 0.00000 -0.00001 1.90939 A34 2.11619 0.00001 -0.00001 0.00006 0.00004 2.11623 A35 2.08145 0.00001 0.00002 0.00011 0.00013 2.08158 A36 2.08550 -0.00001 -0.00001 -0.00016 -0.00017 2.08533 A37 2.05564 0.00001 -0.00001 -0.00003 -0.00004 2.05559 A38 2.11386 -0.00004 -0.00006 -0.00011 -0.00017 2.11369 A39 2.11356 0.00003 0.00007 0.00014 0.00021 2.11377 A40 2.11577 -0.00000 0.00001 -0.00002 -0.00001 2.11576 A41 2.08497 0.00002 0.00007 0.00018 0.00024 2.08521 A42 2.08244 -0.00002 -0.00008 -0.00015 -0.00023 2.08221 A43 2.10938 0.00001 0.00007 0.00009 0.00017 2.10954 A44 2.08509 0.00001 0.00005 0.00011 0.00015 2.08525 A45 2.08861 -0.00003 -0.00011 -0.00021 -0.00032 2.08829 A46 1.94439 -0.00000 -0.00005 0.00003 -0.00002 1.94437 A47 1.93746 -0.00000 0.00008 -0.00007 0.00001 1.93747 A48 1.94460 0.00001 -0.00001 0.00005 0.00004 1.94464 A49 1.87346 0.00000 0.00003 0.00000 0.00003 1.87349 A50 1.88680 0.00001 0.00000 0.00005 0.00005 1.88685 A51 1.87392 -0.00001 -0.00005 -0.00006 -0.00011 1.87381 D1 -3.10740 -0.00047 0.00007 0.00042 0.00049 -3.10691 D2 -0.01537 0.00042 0.00021 0.00004 0.00026 -0.01512 D3 0.01767 -0.00054 -0.00002 0.00042 0.00040 0.01807 D4 3.10970 0.00036 0.00013 0.00004 0.00017 3.10987 D5 0.00049 -0.00019 0.00028 -0.00061 -0.00033 0.00016 D6 3.13129 -0.00012 -0.00003 0.00015 0.00011 3.13141 D7 -3.12456 -0.00013 0.00036 -0.00060 -0.00024 -3.12480 D8 0.00625 -0.00006 0.00005 0.00015 0.00020 0.00645 D9 2.09440 0.00239 0.00000 0.00000 0.00000 2.09440 D10 -1.00221 0.00146 -0.00056 0.00064 0.00008 -1.00213 D11 -0.99613 0.00146 -0.00015 0.00041 0.00026 -0.99587 D12 2.19045 0.00054 -0.00071 0.00104 0.00034 2.19079 D13 0.02034 -0.00042 -0.00063 0.00062 -0.00000 0.02034 D14 -3.13659 -0.00036 -0.00033 0.00020 -0.00013 -3.13672 D15 3.11226 0.00048 -0.00047 0.00022 -0.00025 3.11201 D16 -0.04467 0.00054 -0.00017 -0.00020 -0.00037 -0.04504 D17 -3.11337 -0.00048 -0.00004 0.00023 0.00020 -3.11318 D18 0.01555 -0.00053 -0.00055 0.00092 0.00037 0.01592 D19 -0.01562 0.00042 0.00051 -0.00039 0.00012 -0.01550 D20 3.11330 0.00037 -0.00001 0.00030 0.00029 3.11359 D21 3.11433 0.00047 0.00032 -0.00076 -0.00044 3.11389 D22 -0.04486 0.00055 0.00015 -0.00003 0.00011 -0.04474 D23 0.01664 -0.00043 -0.00023 -0.00014 -0.00038 0.01626 D24 3.14064 -0.00036 -0.00041 0.00058 0.00018 3.14082 D25 0.00623 -0.00017 -0.00052 0.00080 0.00027 0.00650 D26 3.13687 -0.00011 -0.00019 0.00041 0.00022 3.13710 D27 -3.12264 -0.00012 -0.00001 0.00010 0.00010 -3.12255 D28 0.00800 -0.00006 0.00033 -0.00029 0.00004 0.00805 D29 0.00253 -0.00008 0.00025 -0.00065 -0.00040 0.00213 D30 3.14106 0.00001 0.00023 -0.00029 -0.00006 3.14100 D31 -3.12795 -0.00014 -0.00009 -0.00026 -0.00035 -3.12829 D32 0.01058 -0.00005 -0.00011 0.00010 -0.00001 0.01057 D33 -0.00153 0.00007 0.00002 0.00012 0.00014 -0.00139 D34 -3.13934 0.00013 -0.00020 0.00013 -0.00007 -3.13941 D35 -3.14019 -0.00001 0.00004 -0.00022 -0.00018 -3.14037 D36 0.00519 0.00004 -0.00018 -0.00022 -0.00040 0.00479 D37 3.14158 -0.00005 0.00040 -0.00092 -0.00052 3.14106 D38 0.00027 -0.00005 0.00042 -0.00100 -0.00058 -0.00031 D39 -0.00308 0.00004 0.00037 -0.00056 -0.00018 -0.00326 D40 3.13880 0.00004 0.00039 -0.00064 -0.00024 3.13856 D41 -0.00824 0.00019 -0.00003 0.00028 0.00025 -0.00799 D42 -3.13215 0.00011 0.00015 -0.00045 -0.00031 -3.13246 D43 3.12947 0.00013 0.00020 0.00027 0.00047 3.12994 D44 0.00556 0.00006 0.00037 -0.00046 -0.00009 0.00548 D45 1.04227 0.00000 -0.00028 -0.00011 -0.00039 1.04188 D46 -3.14064 -0.00000 -0.00024 -0.00010 -0.00034 -3.14098 D47 -1.04028 -0.00000 -0.00029 -0.00014 -0.00043 -1.04071 D48 -2.09904 0.00000 -0.00026 -0.00019 -0.00045 -2.09949 D49 0.00123 -0.00000 -0.00022 -0.00018 -0.00040 0.00083 D50 2.10160 -0.00000 -0.00027 -0.00022 -0.00049 2.10111 D51 0.00959 -0.00006 -0.00035 0.00048 0.00014 0.00972 D52 -3.11519 0.00001 -0.00017 0.00039 0.00022 -3.11497 D53 -3.12120 -0.00013 -0.00004 -0.00027 -0.00031 -3.12150 D54 0.03721 -0.00006 0.00014 -0.00036 -0.00022 0.03699 D55 -0.00459 0.00007 -0.00007 0.00019 0.00012 -0.00447 D56 3.13715 0.00012 0.00013 -0.00046 -0.00033 3.13682 D57 3.12019 -0.00000 -0.00025 0.00028 0.00003 3.12022 D58 -0.02125 0.00004 -0.00005 -0.00037 -0.00042 -0.02167 D59 -0.53275 -0.00003 0.00171 0.00108 0.00279 -0.52997 D60 1.55413 -0.00003 0.00177 0.00105 0.00282 1.55695 D61 -2.64143 -0.00004 0.00175 0.00097 0.00271 -2.63872 D62 2.62621 0.00004 0.00189 0.00099 0.00288 2.62909 D63 -1.57009 0.00004 0.00195 0.00096 0.00291 -1.56718 D64 0.51753 0.00003 0.00193 0.00087 0.00280 0.52033 D65 -0.01057 0.00017 0.00056 -0.00075 -0.00019 -0.01076 D66 -3.13680 0.00012 0.00026 -0.00032 -0.00007 -3.13687 D67 3.13087 0.00013 0.00037 -0.00010 0.00026 3.13113 D68 0.00464 0.00007 0.00006 0.00032 0.00038 0.00503 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005590 0.001800 NO RMS Displacement 0.000978 0.001200 YES Predicted change in Energy=-3.056561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436465 -1.145930 0.635161 2 6 0 -0.013899 -0.070162 1.421146 3 6 0 1.270360 -0.128266 2.163464 4 6 0 2.283658 0.802394 1.914284 5 6 0 3.497974 0.728934 2.583838 6 6 0 3.738022 -0.283031 3.517743 7 6 0 2.729128 -1.221352 3.760925 8 6 0 1.518976 -1.147900 3.092250 9 1 0 0.744498 -1.877471 3.298180 10 1 0 2.917541 -2.002489 4.486246 11 6 0 5.029229 -0.405882 4.264619 12 8 0 5.197707 -1.301729 5.070030 13 6 0 6.128133 0.605552 4.002678 14 1 0 5.789017 1.619148 4.231728 15 1 0 6.983727 0.360677 4.628194 16 1 0 6.430356 0.591238 2.952278 17 1 0 4.262066 1.463402 2.363417 18 1 0 2.120277 1.582673 1.180426 19 6 0 -1.618227 -1.075851 -0.092099 20 6 0 -2.420010 0.066490 -0.062707 21 6 0 -1.989320 1.143806 0.713614 22 6 0 -0.805417 1.081737 1.438051 23 1 0 -0.497421 1.931850 2.036043 24 1 0 -2.588982 2.047002 0.752738 25 6 0 -3.718641 0.126380 -0.826035 26 1 0 -3.680221 -0.489484 -1.726488 27 1 0 -4.550046 -0.239916 -0.215407 28 1 0 -3.959058 1.148556 -1.124117 29 1 0 -1.917059 -1.922317 -0.701235 30 1 0 0.174403 -2.039741 0.581284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397717 0.000000 3 C 2.506910 1.484497 0.000000 4 C 3.582066 2.506653 1.398211 0.000000 5 C 4.774125 3.784661 2.423587 1.388619 0.000000 6 C 5.145893 4.303247 2.819110 2.421653 1.397810 7 C 4.449389 3.784706 2.423783 2.775622 2.404220 8 C 3.140229 2.510739 1.401465 2.403328 2.774422 9 H 3.003580 2.713814 2.150309 3.386128 3.858142 10 H 5.178214 4.660693 3.408993 3.858000 3.378865 11 C 6.602609 5.799240 4.315208 3.810796 2.541175 12 O 7.171905 6.480119 5.024857 4.783068 3.632331 13 C 7.582995 6.696675 5.245871 4.379512 2.990998 14 H 7.703089 6.665356 5.267774 4.280791 2.959206 15 H 8.559990 7.709575 6.241516 5.445279 4.057768 16 H 7.452517 6.656594 5.269296 4.279851 2.958644 17 H 5.645501 4.639350 3.394657 2.133717 1.082527 18 H 3.778825 2.710077 2.148496 1.083547 2.143941 19 C 1.389382 2.423879 3.785422 4.772640 6.049248 20 C 2.427228 2.830171 4.314232 5.155050 6.516561 21 C 2.767744 2.424172 3.787578 4.451575 5.812079 22 C 2.396510 1.397734 2.509817 3.138027 4.467267 23 H 3.382147 2.149405 2.717602 3.004146 4.208357 24 H 3.852528 3.400030 4.649350 5.161478 6.491630 25 C 3.811371 4.337461 5.821690 6.632793 8.004364 26 H 4.065743 4.850294 6.306382 7.105774 8.461084 27 H 4.297194 4.825324 6.288769 7.233360 8.575842 28 H 4.557235 4.850558 6.307557 6.951490 8.338605 29 H 2.140301 3.399558 4.645940 5.648984 6.866107 30 H 1.083956 2.149434 2.712591 3.782008 4.766750 6 7 8 9 10 6 C 0.000000 7 C 1.399089 0.000000 8 C 2.419340 1.384554 0.000000 9 H 3.398769 2.140883 1.083743 0.000000 10 H 2.137223 1.082481 2.151635 2.479767 0.000000 11 C 1.496707 2.491819 3.774508 4.632332 2.656595 12 O 2.361783 2.795370 4.179514 4.827214 2.455814 13 C 2.595645 3.866427 5.014758 5.970364 4.164567 14 H 2.886978 4.201550 5.214232 6.208465 4.628867 15 H 3.490282 4.621319 5.873536 6.760638 4.705164 16 H 2.886652 4.199819 5.212086 6.208313 4.628212 17 H 2.158036 3.392762 3.856765 4.940496 4.280952 18 H 3.400146 3.859045 3.387131 4.283719 4.941402 19 C 6.507605 5.810892 4.470717 4.209401 6.510998 20 C 7.131840 6.541584 5.190771 5.008858 7.311846 21 C 6.534635 6.094574 4.818503 4.825128 6.943286 22 C 5.179821 4.815908 3.620837 3.823511 5.715274 23 H 5.004009 4.829960 3.829659 4.200748 5.757124 24 H 7.287337 6.929186 5.705789 5.743941 7.788405 25 C 8.639320 8.026849 6.664036 6.398764 8.763066 26 H 9.087074 8.469185 7.119368 6.837539 9.187911 27 H 9.090123 8.352293 6.971230 6.561941 8.998725 28 H 9.101721 8.614634 7.284251 7.130006 9.417689 29 H 7.243409 6.479913 5.176542 4.804291 7.091526 30 H 4.940466 4.160108 2.984662 2.780803 4.772308 11 12 13 14 15 11 C 0.000000 12 O 1.216394 0.000000 13 C 1.516312 2.375427 0.000000 14 H 2.163124 3.095791 1.093088 0.000000 15 H 2.130695 2.479654 1.087784 1.779962 0.000000 16 H 2.163248 3.096388 1.093107 1.762074 1.779908 17 H 2.774406 3.980845 2.627792 2.417937 3.708457 18 H 4.682797 5.737539 4.998277 4.771941 6.085517 19 C 7.976122 8.553102 8.921907 8.990315 9.916572 20 C 8.627864 9.286906 9.480965 9.393671 10.512914 21 C 8.016932 8.752848 8.775005 8.550182 9.821039 22 C 6.651736 7.410106 7.407981 7.181922 8.447941 23 H 6.401203 7.217727 7.037378 6.666192 8.071890 24 H 8.739970 9.512388 9.414244 9.081701 10.464206 25 C 10.135250 10.784449 10.977479 10.872207 12.014333 26 H 10.571418 11.210263 11.411672 11.384777 12.442851 27 H 10.576421 11.139208 11.512192 11.407425 12.523941 28 H 10.594529 11.323324 11.328296 11.132452 12.387670 29 H 8.672381 9.182185 9.656192 9.811203 10.622564 30 H 6.309183 6.776952 7.358697 7.631324 8.276858 16 17 18 19 20 16 H 0.000000 17 H 2.410168 0.000000 18 H 4.764366 2.449684 0.000000 19 C 8.765108 6.859680 4.760618 0.000000 20 C 9.364533 7.244832 4.945543 1.395945 0.000000 21 C 8.729714 6.473317 4.159244 2.390347 1.395986 22 C 7.408771 5.165400 2.979428 2.767166 2.426914 23 H 7.115534 4.793676 2.776031 3.851163 3.403038 24 H 9.397110 7.061992 4.751383 3.377621 2.148472 25 C 10.839460 8.697811 6.343473 2.528984 1.507547 26 H 11.192970 9.144453 6.811003 2.695714 2.159955 27 H 11.458371 9.338359 7.054317 3.051156 2.157372 28 H 11.174414 8.935821 6.515957 3.390064 2.160122 29 H 9.452273 7.683539 5.667953 1.084828 2.148495 30 H 7.188923 5.670714 4.155392 2.143840 3.403221 21 22 23 24 25 21 C 0.000000 22 C 1.389348 0.000000 23 H 2.143734 1.084042 0.000000 24 H 1.084845 2.140676 2.456575 0.000000 25 C 2.529076 3.811255 4.671988 2.730832 0.000000 26 H 3.388345 4.554947 5.490876 3.710947 1.091596 27 H 3.055336 4.301504 5.119508 3.164344 1.094657 28 H 2.693908 4.063818 4.752167 2.491365 1.091557 29 H 3.377592 3.851835 4.935855 4.280305 2.731013 30 H 3.851517 3.381970 4.282663 4.936310 4.672089 26 27 28 29 30 26 H 0.000000 27 H 1.761320 0.000000 28 H 1.767421 1.761498 0.000000 29 H 2.492568 3.162138 3.711987 0.000000 30 H 4.752603 5.118056 5.491733 2.456187 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2291978 0.2003529 0.1909518 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2218294097 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.69D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000123 0.000413 0.000100 Rot= 1.000000 -0.000052 -0.000007 -0.000022 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) = -655.457833739 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0043 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 -0.001228182 -0.001034923 0.002010805 2 6 0.001323382 0.002287440 -0.002119709 3 6 0.000869486 -0.002754203 -0.001722389 4 6 -0.001010731 0.001529649 0.001803416 5 6 0.000018227 -0.000011968 0.000015770 6 6 -0.000003372 0.000014766 -0.000005991 7 6 -0.000008586 0.000002695 -0.000011018 8 6 0.000030732 -0.000030394 0.000034273 9 1 -0.000006779 0.000007838 -0.000009250 10 1 -0.000004974 -0.000000526 -0.000000497 11 6 0.000001838 -0.000002322 -0.000003575 12 8 -0.000003756 -0.000000190 -0.000000598 13 6 0.000002211 0.000002213 -0.000006795 14 1 0.000002945 0.000001276 0.000001926 15 1 -0.000000842 0.000001300 0.000002651 16 1 -0.000001657 0.000000340 0.000000753 17 1 -0.000002165 0.000001210 0.000001952 18 1 0.000006062 0.000003689 0.000005517 19 6 0.000011396 -0.000008669 0.000002577 20 6 0.000009138 0.000035846 0.000031394 21 6 -0.000036104 -0.000024778 -0.000028201 22 6 0.000023027 -0.000019520 0.000000559 23 1 0.000003424 -0.000002891 0.000000520 24 1 0.000006696 0.000002491 0.000000182 25 6 0.000008294 -0.000013818 -0.000027011 26 1 0.000000290 0.000000562 0.000007023 27 1 -0.000001337 0.000003393 0.000007991 28 1 -0.000006854 0.000004880 0.000006068 29 1 0.000000992 0.000000531 0.000000834 30 1 -0.000002801 0.000004083 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002754203 RMS 0.000632753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391084 RMS 0.000305506 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 11 out of 31 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= -3.51D-07 DEPred=-3.06D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.43D-03 DXMaxT set to 9.93D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00006 0.00142 0.00422 0.01200 0.01639 Eigenvalues --- 0.01752 0.01794 0.01939 0.01990 0.02085 Eigenvalues --- 0.02146 0.02152 0.02192 0.02197 0.02215 Eigenvalues --- 0.02340 0.02366 0.02528 0.02535 0.02601 Eigenvalues --- 0.02686 0.03558 0.06772 0.06861 0.07060 Eigenvalues --- 0.07149 0.12580 0.13140 0.13340 0.14461 Eigenvalues --- 0.14901 0.15043 0.15855 0.15973 0.15994 Eigenvalues --- 0.16000 0.16019 0.16024 0.16138 0.16215 Eigenvalues --- 0.17914 0.19780 0.20324 0.21620 0.21777 Eigenvalues --- 0.22321 0.22632 0.22981 0.23176 0.24068 Eigenvalues --- 0.25745 0.27260 0.30703 0.31252 0.31840 Eigenvalues --- 0.32279 0.32938 0.33492 0.34212 0.34375 Eigenvalues --- 0.34466 0.34518 0.34717 0.35092 0.35371 Eigenvalues --- 0.35402 0.35587 0.35593 0.35691 0.35904 Eigenvalues --- 0.36024 0.36238 0.42092 0.42616 0.42876 Eigenvalues --- 0.43589 0.45461 0.45698 0.46421 0.46681 Eigenvalues --- 0.47935 0.50318 0.893141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.55D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41272 0.41207 0.40663 0.40617 0.40598 D61 A39 A38 A51 A49 1 0.40553 -0.00722 0.00713 -0.00514 0.00499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.31646401D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97571 -0.00740 0.03168 Iteration 1 RMS(Cart)= 0.00030060 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64130 0.00002 -0.00004 0.00015 0.00011 2.64141 R2 2.62555 -0.00001 0.00002 -0.00009 -0.00007 2.62548 R3 2.04838 -0.00001 0.00000 -0.00002 -0.00002 2.04836 R4 2.80529 0.00001 -0.00000 0.00002 0.00002 2.80531 R5 2.64133 -0.00003 -0.00000 -0.00010 -0.00010 2.64123 R6 2.64224 -0.00003 -0.00001 -0.00007 -0.00008 2.64216 R7 2.64839 0.00001 -0.00005 0.00014 0.00009 2.64847 R8 2.62411 0.00002 -0.00001 0.00007 0.00006 2.62417 R9 2.04761 -0.00000 0.00000 -0.00001 -0.00001 2.04760 R10 2.64148 -0.00001 0.00001 -0.00008 -0.00007 2.64141 R11 2.04568 -0.00000 -0.00001 0.00001 -0.00000 2.04568 R12 2.64390 0.00001 -0.00003 0.00007 0.00004 2.64393 R13 2.82837 -0.00000 0.00005 -0.00007 -0.00002 2.82834 R14 2.61643 -0.00002 0.00003 -0.00010 -0.00007 2.61636 R15 2.04559 -0.00000 -0.00000 0.00000 -0.00000 2.04559 R16 2.04798 -0.00000 0.00000 -0.00001 -0.00001 2.04797 R17 2.29865 -0.00000 -0.00002 0.00002 0.00001 2.29866 R18 2.86541 0.00000 0.00000 0.00001 0.00002 2.86543 R19 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R20 2.05561 0.00000 0.00000 -0.00000 0.00000 2.05562 R21 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R22 2.63795 0.00002 -0.00002 0.00009 0.00007 2.63802 R23 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R24 2.63803 -0.00002 0.00001 -0.00014 -0.00012 2.63791 R25 2.84885 0.00000 0.00000 0.00001 0.00001 2.84886 R26 2.62549 0.00002 -0.00001 0.00010 0.00009 2.62558 R27 2.05006 -0.00000 -0.00000 -0.00000 -0.00001 2.05005 R28 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R29 2.06282 -0.00001 0.00001 -0.00002 -0.00002 2.06280 R30 2.06860 0.00000 -0.00001 0.00002 0.00001 2.06861 R31 2.06274 0.00000 -0.00000 0.00001 0.00001 2.06276 A1 2.10910 -0.00002 -0.00002 0.00000 -0.00002 2.10908 A2 2.08544 0.00001 -0.00000 -0.00000 -0.00001 2.08543 A3 2.08853 0.00001 0.00002 0.00000 0.00003 2.08856 A4 2.10902 -0.00001 -0.00005 -0.00004 -0.00009 2.10893 A5 2.05996 0.00004 0.00004 -0.00004 -0.00001 2.05996 A6 2.11310 0.00002 0.00001 0.00008 0.00009 2.11319 A7 2.10806 0.00001 -0.00006 0.00013 0.00007 2.10813 A8 2.10987 -0.00001 0.00002 -0.00008 -0.00006 2.10981 A9 2.06440 0.00003 0.00004 -0.00005 -0.00002 2.06439 A10 2.10901 -0.00002 -0.00002 0.00002 -0.00000 2.10901 A11 2.08373 0.00002 -0.00003 0.00011 0.00008 2.08381 A12 2.09038 0.00000 0.00005 -0.00013 -0.00008 2.09030 A13 2.10671 0.00000 -0.00000 0.00001 0.00001 2.10672 A14 2.07507 -0.00000 0.00001 -0.00002 -0.00002 2.07505 A15 2.10136 0.00000 -0.00000 0.00001 0.00001 2.10137 A16 2.06898 0.00001 0.00001 -0.00001 0.00000 2.06898 A17 2.14239 -0.00000 0.00001 -0.00001 -0.00000 2.14239 A18 2.07181 -0.00000 -0.00002 0.00002 -0.00000 2.07181 A19 2.10685 -0.00000 -0.00000 -0.00001 -0.00001 2.10685 A20 2.06566 0.00001 0.00001 0.00000 0.00001 2.06568 A21 2.11066 -0.00000 -0.00001 0.00000 -0.00001 2.11066 A22 2.11031 -0.00001 -0.00002 0.00003 0.00001 2.11032 A23 2.08167 -0.00000 0.00001 -0.00013 -0.00012 2.08155 A24 2.09109 0.00002 0.00001 0.00009 0.00010 2.09119 A25 2.10639 -0.00001 -0.00001 -0.00001 -0.00002 2.10637 A26 2.07632 0.00000 -0.00001 0.00002 0.00002 2.07633 A27 2.10048 0.00000 0.00002 -0.00001 0.00001 2.10049 A28 1.93638 0.00000 -0.00001 0.00003 0.00002 1.93640 A29 1.89709 -0.00000 0.00002 -0.00004 -0.00002 1.89707 A30 1.93653 -0.00000 0.00000 0.00001 0.00001 1.93654 A31 1.90950 -0.00000 -0.00001 -0.00003 -0.00004 1.90946 A32 1.87473 -0.00000 0.00000 0.00000 0.00000 1.87473 A33 1.90939 0.00000 0.00000 0.00003 0.00003 1.90942 A34 2.11623 -0.00000 0.00000 0.00000 0.00000 2.11624 A35 2.08158 -0.00000 -0.00001 0.00002 0.00002 2.08159 A36 2.08533 0.00000 0.00001 -0.00003 -0.00002 2.08531 A37 2.05559 0.00001 0.00000 0.00001 0.00002 2.05561 A38 2.11369 -0.00002 0.00002 -0.00010 -0.00008 2.11361 A39 2.11377 0.00000 -0.00002 0.00009 0.00007 2.11384 A40 2.11576 -0.00000 -0.00000 -0.00001 -0.00002 2.11575 A41 2.08521 0.00001 -0.00002 0.00010 0.00007 2.08528 A42 2.08221 -0.00000 0.00002 -0.00008 -0.00006 2.08216 A43 2.10954 -0.00002 -0.00002 0.00004 0.00002 2.10956 A44 2.08525 0.00001 -0.00001 0.00001 -0.00001 2.08524 A45 2.08829 0.00001 0.00003 -0.00004 -0.00001 2.08828 A46 1.94437 0.00000 0.00001 0.00001 0.00003 1.94439 A47 1.93747 -0.00001 -0.00002 -0.00006 -0.00008 1.93739 A48 1.94464 0.00000 0.00000 0.00002 0.00002 1.94467 A49 1.87349 0.00000 -0.00001 0.00003 0.00002 1.87351 A50 1.88685 0.00000 -0.00000 0.00007 0.00007 1.88692 A51 1.87381 -0.00000 0.00002 -0.00008 -0.00006 1.87375 D1 -3.10691 -0.00048 -0.00003 0.00001 -0.00002 -3.10693 D2 -0.01512 0.00041 -0.00005 -0.00010 -0.00016 -0.01528 D3 0.01807 -0.00054 -0.00001 0.00010 0.00009 0.01817 D4 3.10987 0.00036 -0.00003 -0.00001 -0.00004 3.10982 D5 0.00016 -0.00018 -0.00006 0.00014 0.00008 0.00024 D6 3.13141 -0.00012 0.00001 0.00008 0.00008 3.13149 D7 -3.12480 -0.00012 -0.00008 0.00004 -0.00003 -3.12483 D8 0.00645 -0.00006 -0.00002 -0.00001 -0.00003 0.00642 D9 2.09440 0.00239 -0.00000 0.00000 0.00000 2.09440 D10 -1.00213 0.00147 0.00013 0.00000 0.00013 -1.00200 D11 -0.99587 0.00146 0.00003 0.00012 0.00014 -0.99573 D12 2.19079 0.00054 0.00015 0.00012 0.00027 2.19106 D13 0.02034 -0.00042 0.00014 -0.00003 0.00011 0.02045 D14 -3.13672 -0.00036 0.00008 0.00003 0.00011 -3.13660 D15 3.11201 0.00049 0.00011 -0.00015 -0.00003 3.11197 D16 -0.04504 0.00054 0.00005 -0.00008 -0.00003 -0.04507 D17 -3.11318 -0.00048 0.00000 0.00010 0.00010 -3.11307 D18 0.01592 -0.00054 0.00012 0.00008 0.00020 0.01612 D19 -0.01550 0.00042 -0.00012 0.00010 -0.00002 -0.01553 D20 3.11359 0.00036 -0.00000 0.00008 0.00007 3.11366 D21 3.11389 0.00048 -0.00006 -0.00004 -0.00010 3.11379 D22 -0.04474 0.00054 -0.00004 -0.00008 -0.00011 -0.04486 D23 0.01626 -0.00042 0.00006 -0.00004 0.00002 0.01629 D24 3.14082 -0.00036 0.00009 -0.00008 0.00001 3.14083 D25 0.00650 -0.00018 0.00011 -0.00010 0.00001 0.00651 D26 3.13710 -0.00012 0.00004 0.00004 0.00008 3.13717 D27 -3.12255 -0.00012 -0.00000 -0.00009 -0.00009 -3.12263 D28 0.00805 -0.00006 -0.00008 0.00006 -0.00002 0.00803 D29 0.00213 -0.00007 -0.00005 0.00005 0.00001 0.00214 D30 3.14100 0.00001 -0.00005 -0.00002 -0.00007 3.14093 D31 -3.12829 -0.00013 0.00003 -0.00009 -0.00006 -3.12836 D32 0.01057 -0.00005 0.00003 -0.00016 -0.00014 0.01044 D33 -0.00139 0.00007 -0.00001 0.00000 -0.00001 -0.00139 D34 -3.13941 0.00013 0.00005 -0.00004 0.00000 -3.13941 D35 -3.14037 -0.00001 -0.00001 0.00007 0.00007 -3.14030 D36 0.00479 0.00005 0.00005 0.00002 0.00007 0.00487 D37 3.14106 -0.00004 -0.00008 -0.00007 -0.00015 3.14091 D38 -0.00031 -0.00004 -0.00008 -0.00008 -0.00016 -0.00047 D39 -0.00326 0.00004 -0.00008 -0.00014 -0.00022 -0.00348 D40 3.13856 0.00004 -0.00008 -0.00015 -0.00023 3.13832 D41 -0.00799 0.00018 0.00000 -0.00001 -0.00001 -0.00800 D42 -3.13246 0.00012 -0.00003 0.00004 0.00001 -3.13245 D43 3.12994 0.00012 -0.00006 0.00004 -0.00002 3.12992 D44 0.00548 0.00006 -0.00008 0.00008 0.00000 0.00548 D45 1.04188 0.00000 0.00007 0.00010 0.00017 1.04205 D46 -3.14098 -0.00000 0.00006 0.00006 0.00012 -3.14086 D47 -1.04071 -0.00000 0.00008 0.00007 0.00015 -1.04056 D48 -2.09949 0.00000 0.00007 0.00009 0.00016 -2.09933 D49 0.00083 -0.00000 0.00006 0.00005 0.00011 0.00094 D50 2.10111 -0.00000 0.00007 0.00006 0.00014 2.10125 D51 0.00972 -0.00007 0.00008 -0.00003 0.00005 0.00977 D52 -3.11497 0.00000 0.00003 -0.00001 0.00002 -3.11495 D53 -3.12150 -0.00013 0.00002 0.00003 0.00005 -3.12146 D54 0.03699 -0.00006 -0.00003 0.00004 0.00002 0.03700 D55 -0.00447 0.00007 0.00001 -0.00011 -0.00010 -0.00457 D56 3.13682 0.00012 -0.00002 -0.00013 -0.00015 3.13667 D57 3.12022 -0.00000 0.00006 -0.00013 -0.00007 3.12015 D58 -0.02167 0.00005 0.00002 -0.00015 -0.00013 -0.02180 D59 -0.52997 -0.00003 -0.00046 -0.00007 -0.00053 -0.53050 D60 1.55695 -0.00003 -0.00047 -0.00006 -0.00054 1.55642 D61 -2.63872 -0.00004 -0.00047 -0.00019 -0.00065 -2.63937 D62 2.62909 0.00004 -0.00050 -0.00006 -0.00056 2.62853 D63 -1.56718 0.00004 -0.00052 -0.00005 -0.00057 -1.56775 D64 0.52033 0.00003 -0.00051 -0.00017 -0.00068 0.51965 D65 -0.01076 0.00018 -0.00012 0.00014 0.00002 -0.01074 D66 -3.13687 0.00012 -0.00006 0.00007 0.00002 -3.13685 D67 3.13113 0.00012 -0.00009 0.00016 0.00007 3.13121 D68 0.00503 0.00006 -0.00002 0.00010 0.00007 0.00510 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001571 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-2.152337D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3977 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4845 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3977 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3982 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4015 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3886 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3991 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4967 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3846 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2164 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5163 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3959 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.396 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5075 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3893 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.084 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.8423 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.4868 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.6641 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8382 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.0272 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.0718 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7831 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.8865 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.2817 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8373 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3892 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.7697 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7054 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.8927 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3989 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.5438 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7501 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.7059 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7138 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3539 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.932 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.9116 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2708 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.8104 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6872 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9641 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3487 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9463 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6951 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9551 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4062 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.414 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3998 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2512 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2657 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4805 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7768 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1057 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1102 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2243 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4736 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.3021 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.8679 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.476 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.6502 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4041 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0091 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4199 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.343 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1084 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3615 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -178.0129 -DE/DX = -0.0005 ! ! D2 D(19,1,2,22) -0.8662 -DE/DX = 0.0004 ! ! D3 D(30,1,2,3) 1.0356 -DE/DX = -0.0005 ! ! D4 D(30,1,2,22) 178.1823 -DE/DX = 0.0004 ! ! D5 D(2,1,19,20) 0.0091 -DE/DX = -0.0002 ! ! D6 D(2,1,19,29) 179.4164 -DE/DX = -0.0001 ! ! D7 D(30,1,19,20) -179.0377 -DE/DX = -0.0001 ! ! D8 D(30,1,19,29) 0.3696 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 120.0001 -DE/DX = 0.0024 ! ! D10 D(1,2,3,8) -57.4176 -DE/DX = 0.0015 ! ! D11 D(22,2,3,4) -57.0593 -DE/DX = 0.0015 ! ! D12 D(22,2,3,8) 125.5231 -DE/DX = 0.0005 ! ! D13 D(1,2,22,21) 1.1651 -DE/DX = -0.0004 ! ! D14 D(1,2,22,23) -179.7205 -DE/DX = -0.0004 ! ! D15 D(3,2,22,21) 178.3049 -DE/DX = 0.0005 ! ! D16 D(3,2,22,23) -2.5808 -DE/DX = 0.0005 ! ! D17 D(2,3,4,5) -178.3718 -DE/DX = -0.0005 ! ! D18 D(2,3,4,18) 0.9121 -DE/DX = -0.0005 ! ! D19 D(8,3,4,5) -0.8883 -DE/DX = 0.0004 ! ! D20 D(8,3,4,18) 178.3956 -DE/DX = 0.0004 ! ! D21 D(2,3,8,7) 178.4126 -DE/DX = 0.0005 ! ! D22 D(2,3,8,9) -2.5636 -DE/DX = 0.0005 ! ! D23 D(4,3,8,7) 0.9318 -DE/DX = -0.0004 ! ! D24 D(4,3,8,9) 179.9557 -DE/DX = -0.0004 ! ! D25 D(3,4,5,6) 0.3725 -DE/DX = -0.0002 ! ! D26 D(3,4,5,17) 179.7423 -DE/DX = -0.0001 ! ! D27 D(18,4,5,6) -178.9087 -DE/DX = -0.0001 ! ! D28 D(18,4,5,17) 0.4611 -DE/DX = -0.0001 ! ! D29 D(4,5,6,7) 0.1222 -DE/DX = -0.0001 ! ! D30 D(4,5,6,11) 179.9661 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.2381 -DE/DX = -0.0001 ! ! D32 D(17,5,6,11) 0.6058 -DE/DX = -0.0001 ! ! D33 D(5,6,7,8) -0.0795 -DE/DX = 0.0001 ! ! D34 D(5,6,7,10) -179.8752 -DE/DX = 0.0001 ! ! D35 D(11,6,7,8) -179.9298 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.2745 -DE/DX = 0.0001 ! ! D37 D(5,6,11,12) 179.9696 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0175 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.1868 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.8261 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.458 -DE/DX = 0.0002 ! ! D42 D(6,7,8,9) -179.4766 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) 179.3323 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) 0.3138 -DE/DX = 0.0001 ! ! D45 D(6,11,13,14) 59.6955 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9651 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6281 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.2917 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0478 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3847 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.557 -DE/DX = -0.0001 ! ! D52 D(1,19,20,25) -178.4748 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -178.849 -DE/DX = -0.0001 ! ! D54 D(29,19,20,25) 2.1192 -DE/DX = -0.0001 ! ! D55 D(19,20,21,22) -0.2563 -DE/DX = 0.0001 ! ! D56 D(19,20,21,24) 179.7266 -DE/DX = 0.0001 ! ! D57 D(25,20,21,22) 178.7755 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.2416 -DE/DX = 0.0001 ! ! D59 D(19,20,25,26) -30.3648 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 89.2069 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -151.1875 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 150.6357 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.7926 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 29.8129 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.6164 -DE/DX = 0.0002 ! ! D66 D(20,21,22,23) -179.7292 -DE/DX = 0.0001 ! ! D67 D(24,21,22,2) 179.4007 -DE/DX = 0.0001 ! ! D68 D(24,21,22,23) 0.2879 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03776752 RMS(Int)= 0.01316678 Iteration 2 RMS(Cart)= 0.00205549 RMS(Int)= 0.01315172 Iteration 3 RMS(Cart)= 0.00001963 RMS(Int)= 0.01315172 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.01315172 Iteration 1 RMS(Cart)= 0.02354944 RMS(Int)= 0.00778064 Iteration 2 RMS(Cart)= 0.01398738 RMS(Int)= 0.00866943 Iteration 3 RMS(Cart)= 0.00829200 RMS(Int)= 0.00987822 Iteration 4 RMS(Cart)= 0.00491081 RMS(Int)= 0.01075460 Iteration 5 RMS(Cart)= 0.00290680 RMS(Int)= 0.01131565 Iteration 6 RMS(Cart)= 0.00172007 RMS(Int)= 0.01166013 Iteration 7 RMS(Cart)= 0.00101766 RMS(Int)= 0.01186789 Iteration 8 RMS(Cart)= 0.00060203 RMS(Int)= 0.01199209 Iteration 9 RMS(Cart)= 0.00035613 RMS(Int)= 0.01206601 Iteration 10 RMS(Cart)= 0.00021066 RMS(Int)= 0.01210988 Iteration 11 RMS(Cart)= 0.00012461 RMS(Int)= 0.01213588 Iteration 12 RMS(Cart)= 0.00007371 RMS(Int)= 0.01215128 Iteration 13 RMS(Cart)= 0.00004360 RMS(Int)= 0.01216040 Iteration 14 RMS(Cart)= 0.00002579 RMS(Int)= 0.01216579 Iteration 15 RMS(Cart)= 0.00001525 RMS(Int)= 0.01216898 Iteration 16 RMS(Cart)= 0.00000902 RMS(Int)= 0.01217087 Iteration 17 RMS(Cart)= 0.00000534 RMS(Int)= 0.01217199 Iteration 18 RMS(Cart)= 0.00000316 RMS(Int)= 0.01217265 Iteration 19 RMS(Cart)= 0.00000187 RMS(Int)= 0.01217304 Iteration 20 RMS(Cart)= 0.00000110 RMS(Int)= 0.01217327 Iteration 21 RMS(Cart)= 0.00000065 RMS(Int)= 0.01217341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472889 -1.185672 0.649731 2 6 0 0.035817 -0.075108 1.330357 3 6 0 1.321905 -0.157944 2.067199 4 6 0 2.305029 0.823093 1.903520 5 6 0 3.501795 0.755292 2.604688 6 6 0 3.746613 -0.290750 3.499104 7 6 0 2.757556 -1.264714 3.676020 8 6 0 1.564924 -1.196793 2.976011 9 1 0 0.801450 -1.948877 3.137869 10 1 0 2.945252 -2.066272 4.378955 11 6 0 5.019151 -0.408558 4.278202 12 8 0 5.190932 -1.332803 5.050248 13 6 0 6.094880 0.643976 4.091341 14 1 0 5.719685 1.637002 4.352532 15 1 0 6.939238 0.396986 4.731155 16 1 0 6.427147 0.682999 3.050525 17 1 0 4.246832 1.524212 2.443447 18 1 0 2.134349 1.636359 1.207988 19 6 0 -1.681074 -1.110656 -0.032346 20 6 0 -2.433179 0.065618 -0.045433 21 6 0 -1.929121 1.168708 0.646707 22 6 0 -0.718595 1.101480 1.325486 23 1 0 -0.357983 1.969143 1.866624 24 1 0 -2.494018 2.094898 0.659390 25 6 0 -3.760095 0.132978 -0.758021 26 1 0 -3.784491 -0.537828 -1.619275 27 1 0 -4.578481 -0.160553 -0.092329 28 1 0 -3.972741 1.144497 -1.109391 29 1 0 -2.042836 -1.982216 -0.568306 30 1 0 0.093254 -2.110180 0.638252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398351 0.000000 3 C 2.507335 1.484527 0.000000 4 C 3.650199 2.506912 1.398484 0.000000 5 C 4.836043 3.785035 2.423801 1.388698 0.000000 6 C 5.169527 4.303484 2.819077 2.421714 1.397898 7 C 4.427239 3.784860 2.423703 2.775874 2.404593 8 C 3.092634 2.510881 1.401501 2.403734 2.774885 9 H 2.897802 2.713726 2.150500 3.386471 3.858584 10 H 5.134808 4.660848 3.408986 3.858250 3.379199 11 C 6.628138 5.799534 4.315202 3.810845 2.541174 12 O 7.173915 6.480324 5.024763 4.783118 3.632366 13 C 7.637269 6.697191 5.246095 4.379682 2.991090 14 H 7.747658 6.661173 5.271152 4.280185 2.958278 15 H 8.608278 7.710093 6.241718 5.445455 4.057864 16 H 7.540971 6.662043 5.266651 4.281017 2.960014 17 H 5.730327 4.639983 3.395056 2.133937 1.082736 18 H 3.882422 2.710707 2.148914 1.083650 2.144052 19 C 1.389449 2.424259 3.785978 4.834872 6.107196 20 C 2.427286 2.829937 4.314377 5.179074 6.536261 21 C 2.768344 2.423930 3.787740 4.430244 5.787871 22 C 2.397516 1.397684 2.509966 3.090943 4.423562 23 H 3.383325 2.149796 2.717858 2.899384 4.112914 24 H 3.853207 3.399880 4.649569 5.118222 6.444261 25 C 3.811342 4.337461 5.821789 6.659264 8.026838 26 H 4.066300 4.848627 6.309491 7.165504 8.520797 27 H 4.296209 4.829397 6.283162 7.234202 8.567586 28 H 4.557759 4.848540 6.310337 6.970749 8.355511 29 H 2.140755 3.400409 4.647079 5.734424 6.950164 30 H 1.084142 2.150308 2.713429 3.885478 4.867848 6 7 8 9 10 6 C 0.000000 7 C 1.399335 0.000000 8 C 2.419567 1.384556 0.000000 9 H 3.399097 2.141036 1.083845 0.000000 10 H 2.137474 1.082517 2.151639 2.479911 0.000000 11 C 1.496739 2.492075 3.774745 4.632703 2.656920 12 O 2.361775 2.795435 4.179580 4.827452 2.455950 13 C 2.595923 3.866952 5.015266 5.970963 4.165132 14 H 2.887487 4.201409 5.214139 6.206688 4.627355 15 H 3.490528 4.621799 5.874003 6.761218 4.705700 16 H 2.886984 4.201277 5.213481 6.211511 4.631071 17 H 2.158406 3.393418 3.857476 4.941176 4.281574 18 H 3.400346 3.859506 3.387758 4.284271 4.941869 19 C 6.527110 5.785944 4.426526 4.112883 6.463410 20 C 7.133062 6.524011 5.167943 4.965323 7.283384 21 C 6.517679 6.087957 4.819710 4.835416 6.939329 22 C 5.157616 4.817418 3.636036 3.860046 5.725566 23 H 4.961836 4.841315 3.866712 4.279163 5.788587 24 H 7.259529 6.925755 5.716378 5.775387 7.793340 25 C 8.640215 8.005875 6.638307 6.349786 8.728511 26 H 9.109137 8.447892 7.082876 6.756651 9.143541 27 H 9.067664 8.320881 6.944777 6.525024 8.957159 28 H 9.104207 8.602404 7.268967 7.099372 9.396255 29 H 7.274792 6.447703 5.118105 4.671917 7.025915 30 H 4.984158 4.128117 2.909502 2.603007 4.704113 11 12 13 14 15 11 C 0.000000 12 O 1.216467 0.000000 13 C 1.516555 2.375769 0.000000 14 H 2.163467 3.096148 1.093203 0.000000 15 H 2.130916 2.480033 1.087799 1.779973 0.000000 16 H 2.163595 3.096866 1.093262 1.762341 1.780045 17 H 2.774600 3.981114 2.627861 2.413840 3.708544 18 H 4.682945 5.737733 4.998435 4.768940 6.085697 19 C 7.997923 8.550238 8.974909 9.030394 9.963619 20 C 8.628783 9.276239 9.496062 9.395773 10.524629 21 C 7.997125 8.737499 8.747882 8.512149 9.794185 22 C 6.627253 7.397439 7.367680 7.134511 8.410547 23 H 6.354742 7.199220 6.953048 6.574809 7.995415 24 H 8.706940 9.491429 9.362298 9.017421 10.413861 25 C 10.135678 10.770580 10.995361 10.874101 12.028154 26 H 10.597219 11.210385 11.472130 11.433360 12.498008 27 H 10.548819 11.102328 11.492214 11.359587 12.499388 28 H 10.596805 11.315966 11.342625 11.136350 12.399276 29 H 8.708427 9.182444 9.738152 9.877759 10.696847 30 H 6.356824 6.786482 7.451759 7.713233 8.360935 16 17 18 19 20 16 H 0.000000 17 H 2.414531 0.000000 18 H 4.767804 2.449799 0.000000 19 C 8.858022 6.943497 4.862302 0.000000 20 C 9.405929 7.276302 4.990051 1.396229 0.000000 21 C 8.708701 6.441821 4.128623 2.391264 1.396402 22 C 7.362916 5.107250 2.905029 2.768324 2.427391 23 H 7.006696 4.662082 2.599282 3.852508 3.403793 24 H 9.343349 6.996256 4.683268 3.378603 2.149059 25 C 10.889787 8.734747 6.392951 2.528945 1.507655 26 H 11.294911 9.233627 6.910367 2.696449 2.160363 27 H 11.476627 9.335670 7.069781 3.049797 2.157700 28 H 11.210512 8.962601 6.550476 3.390794 2.160148 29 H 9.588531 7.805486 5.805014 1.085238 2.149277 30 H 7.330696 5.806870 4.304326 2.144059 3.403584 21 22 23 24 25 21 C 0.000000 22 C 1.389472 0.000000 23 H 2.144147 1.084302 0.000000 24 H 1.084941 2.140722 2.456801 0.000000 25 C 2.529518 3.811787 4.672754 2.731508 0.000000 26 H 3.389592 4.556168 5.493391 3.713338 1.091941 27 H 3.054868 4.301354 5.117197 3.161824 1.095016 28 H 2.694596 4.064473 4.754280 2.493687 1.091719 29 H 3.378981 3.853472 4.937697 4.281783 2.731121 30 H 3.852425 3.383216 4.284085 4.937318 4.672220 26 27 28 29 30 26 H 0.000000 27 H 1.761908 0.000000 28 H 1.767947 1.761957 0.000000 29 H 2.494826 3.158244 3.713980 0.000000 30 H 4.754537 5.114675 5.493587 2.456631 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2312757 0.2011320 0.1901262 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.3316221890 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.25D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 8.51D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.013152 -0.003086 -0.028762 Rot= 1.000000 -0.000919 0.000069 -0.000057 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) = -655.458525706 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0043 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 -0.000732753 0.000278890 -0.000154654 2 6 0.000350550 -0.002354166 0.002641785 3 6 -0.002460534 0.002891941 0.001033738 4 6 0.000554755 -0.000102292 0.000421969 5 6 -0.000308412 0.000220143 -0.000222637 6 6 0.000230222 0.000003781 0.000157647 7 6 -0.000255588 0.000102164 -0.000212787 8 6 0.001299297 -0.001679129 -0.001539312 9 1 0.000215993 0.000068797 0.000084994 10 1 -0.000055914 0.000081932 0.000054622 11 6 -0.000146169 0.000023111 -0.000095661 12 8 0.000052986 0.000017525 -0.000000149 13 6 -0.000045017 -0.000005827 -0.000056906 14 1 0.000031702 -0.000067906 -0.000013619 15 1 -0.000010875 -0.000005945 -0.000002052 16 1 -0.000041973 -0.000005812 0.000094564 17 1 -0.000108029 -0.000087604 0.000090932 18 1 0.000317515 -0.000262363 -0.000171664 19 6 0.000273668 -0.000291226 0.000205872 20 6 -0.000006217 0.000101810 0.000096653 21 6 0.000152033 -0.000213040 0.000046777 22 6 0.000835174 0.000995534 -0.002149663 23 1 -0.000212634 -0.000175456 -0.000183151 24 1 -0.000027275 -0.000117304 0.000072321 25 6 -0.000087158 -0.000029710 -0.000059834 26 1 0.000014365 0.000162633 0.000193501 27 1 0.000154855 0.000060609 -0.000127290 28 1 -0.000009741 -0.000119341 0.000017456 29 1 0.000020815 0.000246935 0.000161079 30 1 0.000004359 0.000261317 -0.000384529 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891941 RMS 0.000699668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821325 RMS 0.000292929 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 12 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00006 0.00142 0.00422 0.01203 0.01639 Eigenvalues --- 0.01752 0.01794 0.01939 0.01991 0.02085 Eigenvalues --- 0.02146 0.02152 0.02192 0.02197 0.02215 Eigenvalues --- 0.02340 0.02366 0.02529 0.02536 0.02601 Eigenvalues --- 0.02687 0.03558 0.06773 0.06862 0.07061 Eigenvalues --- 0.07148 0.12580 0.13138 0.13347 0.14462 Eigenvalues --- 0.14901 0.15041 0.15856 0.15974 0.15994 Eigenvalues --- 0.16000 0.16019 0.16023 0.16138 0.16211 Eigenvalues --- 0.17950 0.19760 0.20321 0.21617 0.21780 Eigenvalues --- 0.22318 0.22636 0.22983 0.23177 0.24070 Eigenvalues --- 0.25745 0.27261 0.30705 0.31256 0.31842 Eigenvalues --- 0.32284 0.32939 0.33497 0.34212 0.34375 Eigenvalues --- 0.34466 0.34519 0.34717 0.35092 0.35371 Eigenvalues --- 0.35402 0.35587 0.35593 0.35691 0.35904 Eigenvalues --- 0.36024 0.36239 0.42093 0.42620 0.42877 Eigenvalues --- 0.43584 0.45461 0.45698 0.46422 0.46681 Eigenvalues --- 0.47935 0.50310 0.893141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.23210530D-04 EMin= 5.54748024D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05222813 RMS(Int)= 0.00074660 Iteration 2 RMS(Cart)= 0.00152008 RMS(Int)= 0.00012282 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00012282 Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000855 Iteration 4 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000931 Iteration 5 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000980 Iteration 6 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001009 Iteration 7 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64250 0.00004 0.00000 0.00089 0.00094 2.64344 R2 2.62568 -0.00041 0.00000 -0.00147 -0.00147 2.62421 R3 2.04873 -0.00022 0.00000 -0.00061 -0.00061 2.04812 R4 2.80535 -0.00089 0.00000 -0.00607 -0.00607 2.79928 R5 2.64124 0.00030 0.00000 0.00182 0.00187 2.64311 R6 2.64275 0.00029 0.00000 0.00137 0.00142 2.64417 R7 2.64845 0.00038 0.00000 0.00197 0.00202 2.65047 R8 2.62426 -0.00036 0.00000 -0.00129 -0.00129 2.62297 R9 2.04780 -0.00014 0.00000 -0.00041 -0.00041 2.04740 R10 2.64164 -0.00007 0.00000 0.00007 0.00002 2.64166 R11 2.04607 -0.00015 0.00000 -0.00037 -0.00037 2.04571 R12 2.64436 -0.00013 0.00000 -0.00000 -0.00006 2.64430 R13 2.82843 -0.00017 0.00000 -0.00127 -0.00127 2.82715 R14 2.61643 -0.00032 0.00000 -0.00130 -0.00130 2.61513 R15 2.04566 -0.00003 0.00000 -0.00007 -0.00007 2.04559 R16 2.04817 -0.00019 0.00000 -0.00041 -0.00041 2.04776 R17 2.29879 -0.00001 0.00000 0.00021 0.00021 2.29900 R18 2.86587 -0.00011 0.00000 -0.00032 -0.00032 2.86555 R19 2.06585 -0.00008 0.00000 -0.00020 -0.00020 2.06566 R20 2.05564 -0.00001 0.00000 -0.00003 -0.00003 2.05562 R21 2.06597 -0.00010 0.00000 -0.00028 -0.00028 2.06568 R22 2.63849 -0.00017 0.00000 -0.00008 -0.00013 2.63836 R23 2.05080 -0.00028 0.00000 -0.00081 -0.00081 2.05000 R24 2.63882 -0.00042 0.00000 -0.00066 -0.00071 2.63810 R25 2.84906 -0.00007 0.00000 -0.00064 -0.00064 2.84842 R26 2.62572 -0.00032 0.00000 -0.00127 -0.00127 2.62445 R27 2.05024 -0.00009 0.00000 -0.00022 -0.00022 2.05002 R28 2.04903 -0.00030 0.00000 -0.00073 -0.00073 2.04830 R29 2.06347 -0.00025 0.00000 -0.00072 -0.00072 2.06275 R30 2.06928 -0.00021 0.00000 -0.00056 -0.00056 2.06872 R31 2.06305 -0.00011 0.00000 -0.00033 -0.00033 2.06272 A1 2.10876 0.00027 0.00000 0.00169 0.00177 2.11053 A2 2.08568 -0.00003 0.00000 0.00029 0.00025 2.08593 A3 2.08854 -0.00024 0.00000 -0.00203 -0.00207 2.08647 A4 2.10881 0.00066 0.00000 0.00279 0.00213 2.11095 A5 2.06066 -0.00052 0.00000 -0.00302 -0.00346 2.05720 A6 2.11333 -0.00012 0.00000 0.00185 0.00120 2.11453 A7 2.10806 0.00052 0.00000 0.00292 0.00226 2.11032 A8 2.10999 -0.00006 0.00000 0.00169 0.00103 2.11102 A9 2.06460 -0.00044 0.00000 -0.00266 -0.00310 2.06150 A10 2.10887 0.00023 0.00000 0.00147 0.00155 2.11043 A11 2.08388 0.00004 0.00000 0.00079 0.00075 2.08462 A12 2.09030 -0.00027 0.00000 -0.00231 -0.00235 2.08795 A13 2.10658 0.00006 0.00000 0.00077 0.00074 2.10733 A14 2.07503 0.00000 0.00000 -0.00041 -0.00040 2.07463 A15 2.10155 -0.00007 0.00000 -0.00039 -0.00038 2.10117 A16 2.06910 -0.00010 0.00000 -0.00112 -0.00120 2.06790 A17 2.14224 0.00010 0.00000 0.00068 0.00071 2.14295 A18 2.07184 -0.00000 0.00000 0.00047 0.00050 2.07233 A19 2.10687 0.00014 0.00000 0.00064 0.00062 2.10749 A20 2.06567 -0.00006 0.00000 -0.00022 -0.00021 2.06546 A21 2.11061 -0.00008 0.00000 -0.00041 -0.00040 2.11022 A22 2.11014 0.00012 0.00000 0.00148 0.00155 2.11169 A23 2.08179 0.00009 0.00000 0.00061 0.00055 2.08234 A24 2.09119 -0.00022 0.00000 -0.00221 -0.00227 2.08893 A25 2.10624 0.00006 0.00000 0.00033 0.00033 2.10657 A26 2.07637 -0.00000 0.00000 -0.00005 -0.00005 2.07632 A27 2.10057 -0.00006 0.00000 -0.00027 -0.00027 2.10030 A28 1.93644 0.00001 0.00000 0.00002 0.00002 1.93646 A29 1.89708 -0.00001 0.00000 -0.00008 -0.00008 1.89700 A30 1.93655 -0.00001 0.00000 0.00004 0.00004 1.93659 A31 1.90935 0.00000 0.00000 0.00006 0.00006 1.90941 A32 1.87480 0.00000 0.00000 -0.00001 -0.00001 1.87479 A33 1.90938 0.00001 0.00000 -0.00003 -0.00003 1.90936 A34 2.11587 0.00006 0.00000 0.00061 0.00058 2.11645 A35 2.08167 0.00003 0.00000 -0.00010 -0.00009 2.08157 A36 2.08564 -0.00010 0.00000 -0.00053 -0.00053 2.08511 A37 2.05603 -0.00009 0.00000 -0.00085 -0.00093 2.05510 A38 2.11316 0.00011 0.00000 0.00058 0.00061 2.11377 A39 2.11376 -0.00002 0.00000 0.00038 0.00041 2.11417 A40 2.11577 0.00010 0.00000 0.00024 0.00022 2.11599 A41 2.08543 -0.00008 0.00000 -0.00023 -0.00022 2.08521 A42 2.08198 -0.00002 0.00000 -0.00001 0.00000 2.08198 A43 2.10910 0.00018 0.00000 0.00183 0.00190 2.11100 A44 2.08561 0.00004 0.00000 0.00027 0.00021 2.08582 A45 2.08843 -0.00023 0.00000 -0.00220 -0.00226 2.08617 A46 1.94444 -0.00002 0.00000 -0.00014 -0.00014 1.94430 A47 1.93742 -0.00000 0.00000 -0.00011 -0.00011 1.93731 A48 1.94437 0.00006 0.00000 0.00040 0.00040 1.94477 A49 1.87352 0.00001 0.00000 -0.00008 -0.00008 1.87344 A50 1.88703 -0.00002 0.00000 0.00006 0.00006 1.88709 A51 1.87387 -0.00002 0.00000 -0.00015 -0.00015 1.87372 D1 3.13393 0.00019 0.00000 0.03238 0.03234 -3.11692 D2 0.02137 -0.00049 0.00000 -0.03041 -0.03035 -0.00898 D3 -0.02935 0.00017 0.00000 0.02957 0.02953 0.00018 D4 3.14128 -0.00051 0.00000 -0.03321 -0.03315 3.10813 D5 -0.01552 0.00019 0.00000 0.01303 0.01304 -0.00248 D6 3.12083 0.00014 0.00000 0.00692 0.00693 3.12776 D7 -3.13540 0.00021 0.00000 0.01581 0.01582 -3.11957 D8 0.00095 0.00016 0.00000 0.00971 0.00971 0.01066 D9 2.30383 0.00032 0.00000 0.00000 -0.00000 2.30383 D10 -0.87369 0.00113 0.00000 0.06502 0.06508 -0.80860 D11 -0.86768 0.00101 0.00000 0.06461 0.06467 -0.80300 D12 2.23799 0.00182 0.00000 0.12963 0.12976 2.36775 D13 -0.01622 0.00051 0.00000 0.03041 0.03035 0.01413 D14 3.11507 0.00031 0.00000 0.01946 0.01939 3.13446 D15 -3.12870 -0.00019 0.00000 -0.03256 -0.03249 3.12200 D16 0.00259 -0.00039 0.00000 -0.04351 -0.04345 -0.04085 D17 3.12772 0.00028 0.00000 0.03291 0.03288 -3.12258 D18 -0.03136 0.00025 0.00000 0.02972 0.02968 -0.00168 D19 0.02114 -0.00052 0.00000 -0.03054 -0.03048 -0.00934 D20 -3.13794 -0.00055 0.00000 -0.03373 -0.03368 3.11157 D21 -3.12707 -0.00027 0.00000 -0.03260 -0.03253 3.12359 D22 0.00263 -0.00046 0.00000 -0.04405 -0.04399 -0.04136 D23 -0.02053 0.00053 0.00000 0.03095 0.03089 0.01036 D24 3.10917 0.00035 0.00000 0.01950 0.01942 3.12859 D25 -0.00901 0.00021 0.00000 0.01258 0.01259 0.00358 D26 3.12666 0.00015 0.00000 0.00729 0.00729 3.13395 D27 -3.13305 0.00023 0.00000 0.01575 0.01576 -3.11729 D28 0.00262 0.00018 0.00000 0.01046 0.01046 0.01308 D29 -0.00421 0.00010 0.00000 0.00564 0.00564 0.00143 D30 -3.14143 -0.00000 0.00000 -0.00059 -0.00059 3.14116 D31 -3.13979 0.00016 0.00000 0.01101 0.01102 -3.12877 D32 0.00618 0.00005 0.00000 0.00478 0.00479 0.01096 D33 0.00483 -0.00008 0.00000 -0.00526 -0.00526 -0.00043 D34 -3.12797 -0.00009 0.00000 -0.00770 -0.00770 -3.13567 D35 -3.14095 0.00001 0.00000 0.00072 0.00072 -3.14023 D36 0.00943 0.00001 0.00000 -0.00172 -0.00173 0.00770 D37 3.13732 0.00006 0.00000 0.00356 0.00357 3.14089 D38 -0.00406 0.00005 0.00000 0.00357 0.00357 -0.00049 D39 0.00011 -0.00004 0.00000 -0.00267 -0.00268 -0.00257 D40 -3.14127 -0.00005 0.00000 -0.00267 -0.00267 3.13924 D41 0.00774 -0.00023 0.00000 -0.01334 -0.01334 -0.00560 D42 -3.12190 -0.00005 0.00000 -0.00185 -0.00185 -3.12375 D43 3.14032 -0.00023 0.00000 -0.01083 -0.01083 3.12949 D44 0.01068 -0.00004 0.00000 0.00066 0.00066 0.01133 D45 1.04216 0.00001 0.00000 0.00030 0.00030 1.04245 D46 -3.14086 0.00001 0.00000 0.00033 0.00033 -3.14053 D47 -1.04058 0.00001 0.00000 0.00027 0.00027 -1.04031 D48 -2.09922 -0.00000 0.00000 0.00030 0.00030 -2.09892 D49 0.00094 -0.00000 0.00000 0.00034 0.00034 0.00128 D50 2.10123 -0.00000 0.00000 0.00027 0.00027 2.10150 D51 0.00379 0.00009 0.00000 0.00500 0.00501 0.00879 D52 -3.11484 0.00001 0.00000 -0.00005 -0.00005 -3.11488 D53 -3.13255 0.00014 0.00000 0.01112 0.01113 -3.12142 D54 0.03201 0.00006 0.00000 0.00607 0.00608 0.03809 D55 0.00140 -0.00007 0.00000 -0.00501 -0.00502 -0.00362 D56 -3.13541 -0.00007 0.00000 -0.00687 -0.00687 3.14091 D57 3.12002 0.00001 0.00000 0.00004 0.00004 3.12005 D58 -0.01679 0.00001 0.00000 -0.00182 -0.00182 -0.01861 D59 -0.53365 0.00004 0.00000 0.00347 0.00347 -0.53017 D60 1.55332 0.00003 0.00000 0.00321 0.00321 1.55653 D61 -2.64249 0.00004 0.00000 0.00321 0.00321 -2.63928 D62 2.63168 -0.00004 0.00000 -0.00173 -0.00173 2.62994 D63 -1.56454 -0.00005 0.00000 -0.00199 -0.00200 -1.56654 D64 0.52283 -0.00004 0.00000 -0.00199 -0.00200 0.52083 D65 0.00505 -0.00023 0.00000 -0.01303 -0.01304 -0.00798 D66 -3.12622 -0.00003 0.00000 -0.00209 -0.00209 -3.12831 D67 -3.14132 -0.00023 0.00000 -0.01118 -0.01118 3.13068 D68 0.01059 -0.00003 0.00000 -0.00023 -0.00024 0.01036 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.185914 0.001800 NO RMS Displacement 0.052447 0.001200 NO Predicted change in Energy=-3.261280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501702 -1.190164 0.722202 2 6 0 0.000387 -0.073198 1.398275 3 6 0 1.284672 -0.141350 2.133297 4 6 0 2.261738 0.846236 1.966334 5 6 0 3.474145 0.770739 2.637865 6 6 0 3.750589 -0.297956 3.495545 7 6 0 2.777920 -1.290377 3.660076 8 6 0 1.569790 -1.215158 2.989362 9 1 0 0.822249 -1.984602 3.142281 10 1 0 2.992130 -2.114000 4.329049 11 6 0 5.041338 -0.425233 4.241183 12 8 0 5.241696 -1.371620 4.978930 13 6 0 6.100240 0.645684 4.064322 14 1 0 5.719941 1.625019 4.366217 15 1 0 6.961922 0.388322 4.676323 16 1 0 6.407842 0.722403 3.018190 17 1 0 4.209162 1.549388 2.478639 18 1 0 2.075268 1.670616 1.288501 19 6 0 -1.691099 -1.117659 0.009120 20 6 0 -2.426206 0.067553 -0.055280 21 6 0 -1.919952 1.183548 0.613410 22 6 0 -0.727917 1.118525 1.323053 23 1 0 -0.366661 1.998684 1.842367 24 1 0 -2.468124 2.119135 0.581327 25 6 0 -3.733998 0.133277 -0.801850 26 1 0 -3.748277 -0.563112 -1.642291 27 1 0 -4.572498 -0.127184 -0.148020 28 1 0 -3.922257 1.136397 -1.188866 29 1 0 -2.049065 -1.996851 -0.515946 30 1 0 0.057033 -2.118748 0.736634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398850 0.000000 3 C 2.506458 1.481313 0.000000 4 C 3.651218 2.506344 1.399236 0.000000 5 C 4.829314 3.783624 2.424931 1.388015 0.000000 6 C 5.154556 4.302682 2.821523 2.421639 1.397907 7 C 4.404210 3.783114 2.425099 2.774945 2.403715 8 C 3.071110 2.509712 1.402569 2.403065 2.773789 9 H 2.870673 2.714863 2.151619 3.386536 3.857318 10 H 5.105848 4.658845 3.409998 3.857317 3.378485 11 C 6.610117 5.798038 4.316980 3.810216 2.541077 12 O 7.151174 6.479067 5.026851 4.782758 3.632427 13 C 7.624024 6.695730 5.247664 4.379026 2.991119 14 H 7.740346 6.663777 5.270447 4.280784 2.959830 15 H 8.592577 7.708538 6.243293 5.444763 4.057849 16 H 7.528032 6.656769 5.270292 4.279242 2.958641 17 H 5.725597 4.638293 3.395659 2.132918 1.082542 18 H 3.891726 2.712576 2.149871 1.083435 2.141827 19 C 1.388671 2.425237 3.784245 4.828301 6.095580 20 C 2.426942 2.832135 4.313250 5.164310 6.523929 21 C 2.767269 2.425516 3.786162 4.408028 5.776254 22 C 2.396297 1.398674 2.508843 3.070177 4.416674 23 H 3.382566 2.150497 2.718692 2.872626 4.110043 24 H 3.852028 3.401070 4.647783 5.090198 6.431025 25 C 3.810770 4.339218 5.820443 6.642290 8.012199 26 H 4.065005 4.851550 6.305832 7.150435 8.500722 27 H 4.296346 4.827548 6.285781 7.219752 8.562470 28 H 4.556892 4.852170 6.307259 6.948473 8.335727 29 H 2.139646 3.400726 4.644908 5.729563 6.936277 30 H 1.083818 2.150640 2.714381 3.894101 4.862147 6 7 8 9 10 6 C 0.000000 7 C 1.399306 0.000000 8 C 2.419373 1.383869 0.000000 9 H 3.397756 2.138857 1.083627 0.000000 10 H 2.137289 1.082481 2.150751 2.476600 0.000000 11 C 1.496065 2.491832 3.773948 4.630328 2.656860 12 O 2.361480 2.795742 4.179206 4.824992 2.456424 13 C 2.595154 3.866466 5.014305 5.968732 4.164887 14 H 2.886910 4.201626 5.214028 6.206028 4.628455 15 H 3.489681 4.621327 5.872995 6.758671 4.705471 16 H 2.886172 4.199956 5.211690 6.208230 4.629321 17 H 2.158024 3.392420 3.856143 4.939706 4.280841 18 H 3.398973 3.858182 3.387643 4.285695 4.940535 19 C 6.514525 5.773338 4.418681 4.109161 6.448807 20 C 7.134056 6.536878 5.184899 4.998820 7.303416 21 C 6.531201 6.121476 4.855639 4.894081 6.986297 22 C 5.175244 4.853387 3.674522 3.916887 5.772692 23 H 4.995928 4.900038 3.923546 4.355439 5.863380 24 H 7.280617 6.973123 5.763756 5.850274 7.859976 25 C 8.641332 8.021262 6.657457 6.387564 8.753124 26 H 9.093990 8.440098 7.082316 6.767752 9.137573 27 H 9.087271 8.359620 6.982446 6.586302 9.011947 28 H 9.103496 8.619387 7.290403 7.142115 9.424501 29 H 7.253571 6.421685 5.098464 4.650507 6.992950 30 H 4.956736 4.078718 2.860016 2.527982 4.638994 11 12 13 14 15 11 C 0.000000 12 O 1.216578 0.000000 13 C 1.516383 2.375525 0.000000 14 H 2.163255 3.095801 1.093100 0.000000 15 H 2.130695 2.479545 1.087785 1.779916 0.000000 16 H 2.163356 3.096664 1.093112 1.762129 1.779893 17 H 2.774565 3.981190 2.628165 2.418910 3.708851 18 H 4.680651 5.735917 4.995605 4.770541 6.082845 19 C 7.982200 8.533883 8.958739 9.023862 9.946131 20 C 8.629407 9.285000 9.487131 9.398673 10.517980 21 C 8.013019 8.767887 8.747661 8.523287 9.799353 22 C 6.647028 7.429841 7.373050 7.147885 8.420881 23 H 6.393445 7.256076 6.970545 6.599710 8.020766 24 H 8.732719 9.537590 9.365852 9.034044 10.425472 25 C 10.136600 10.781708 10.984281 10.877095 12.019906 26 H 10.577883 11.194368 11.446393 11.425290 12.471506 27 H 10.572596 11.142381 11.499934 11.374658 12.513308 28 H 10.595762 11.327396 11.326396 11.138657 12.386501 29 H 8.681825 9.150944 9.714578 9.864630 10.669892 30 H 6.324015 6.740624 7.432089 7.697935 8.335709 16 17 18 19 20 16 H 0.000000 17 H 2.410231 0.000000 18 H 4.760476 2.446350 0.000000 19 C 8.833638 6.929988 4.857654 0.000000 20 C 9.376324 7.255666 4.963751 1.396158 0.000000 21 C 8.680309 6.417083 4.081024 2.390208 1.396025 22 C 7.345029 5.088789 2.857244 2.766705 2.426630 23 H 6.993235 4.641644 2.525353 3.850522 3.401773 24 H 9.309776 6.964952 4.619921 3.377576 2.148491 25 C 10.853419 8.709809 6.362433 2.529022 1.507317 26 H 11.248083 9.206821 6.891499 2.695675 2.159678 27 H 11.459256 9.318143 7.034804 3.050933 2.157102 28 H 11.161615 8.929789 6.510994 3.390281 2.160003 29 H 9.560530 7.791583 5.806588 1.084811 2.148538 30 H 7.321913 5.807752 4.328638 2.141826 3.401987 21 22 23 24 25 21 C 0.000000 22 C 1.388801 0.000000 23 H 2.141843 1.083915 0.000000 24 H 1.084825 2.140024 2.453748 0.000000 25 C 2.529189 3.810834 4.670181 2.731162 0.000000 26 H 3.388478 4.554530 5.490079 3.711834 1.091559 27 H 3.055126 4.300773 5.115664 3.163271 1.094721 28 H 2.694374 4.063726 4.751229 2.492761 1.091546 29 H 3.377434 3.851353 4.935223 4.280299 2.730968 30 H 3.850819 3.382302 4.284321 4.935604 4.670167 26 27 28 29 30 26 H 0.000000 27 H 1.761311 0.000000 28 H 1.767539 1.761480 0.000000 29 H 2.492305 3.162078 3.711996 0.000000 30 H 4.749702 5.116785 5.489833 2.453459 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2310716 0.2015143 0.1897764 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.5144252348 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.19D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.16D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.013066 0.012531 0.015206 Rot= 0.999996 -0.002515 -0.001383 -0.000762 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458822935 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0043 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 -0.000796335 -0.000366496 0.001342124 2 6 0.000873331 0.001037060 -0.001459321 3 6 0.000619343 -0.001483106 -0.001180468 4 6 -0.000612402 0.000748078 0.001203917 5 6 -0.000022750 0.000032746 0.000014409 6 6 0.000043908 -0.000006515 -0.000002278 7 6 -0.000024146 0.000010806 -0.000025214 8 6 0.000001456 0.000108873 0.000099717 9 1 0.000065514 0.000007622 0.000031431 10 1 -0.000000392 -0.000004402 -0.000006096 11 6 -0.000005159 -0.000015150 0.000016818 12 8 0.000002036 0.000009525 -0.000002932 13 6 0.000007394 0.000003895 -0.000008299 14 1 0.000004315 -0.000001727 0.000001445 15 1 0.000002507 0.000002779 0.000001748 16 1 0.000002785 0.000000282 0.000005990 17 1 -0.000004188 -0.000009152 0.000006451 18 1 0.000075461 -0.000026641 0.000033498 19 6 -0.000008573 0.000011330 -0.000044993 20 6 -0.000021538 -0.000055078 -0.000021964 21 6 0.000042284 0.000013894 0.000073500 22 6 -0.000094319 -0.000049784 0.000015250 23 1 -0.000071131 -0.000011090 -0.000023935 24 1 0.000002305 0.000001871 -0.000020251 25 6 -0.000017574 0.000005364 0.000009314 26 1 -0.000004351 -0.000001192 -0.000006803 27 1 0.000009156 0.000002617 -0.000003856 28 1 -0.000000719 0.000004965 -0.000003957 29 1 -0.000009036 0.000000838 0.000011802 30 1 -0.000059181 0.000027788 -0.000057046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483106 RMS 0.000379751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001415296 RMS 0.000186064 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 12 out of 31 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=-3.26D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.6695D+00 6.3114D-01 Trust test= 9.11D-01 RLast= 2.10D-01 DXMaxT set to 9.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00142 0.00422 0.01329 0.01640 Eigenvalues --- 0.01752 0.01793 0.01930 0.01997 0.02088 Eigenvalues --- 0.02146 0.02153 0.02192 0.02197 0.02215 Eigenvalues --- 0.02344 0.02364 0.02527 0.02535 0.02600 Eigenvalues --- 0.02686 0.03558 0.06773 0.06860 0.07061 Eigenvalues --- 0.07148 0.12568 0.13136 0.13341 0.14461 Eigenvalues --- 0.14901 0.15042 0.15854 0.15973 0.15992 Eigenvalues --- 0.16000 0.16018 0.16023 0.16137 0.16213 Eigenvalues --- 0.17927 0.19704 0.20321 0.21615 0.21781 Eigenvalues --- 0.22312 0.22635 0.22982 0.23176 0.24070 Eigenvalues --- 0.25744 0.27261 0.30703 0.31261 0.31840 Eigenvalues --- 0.32309 0.32939 0.33514 0.34212 0.34374 Eigenvalues --- 0.34466 0.34517 0.34720 0.35093 0.35371 Eigenvalues --- 0.35400 0.35587 0.35593 0.35691 0.35902 Eigenvalues --- 0.36024 0.36229 0.42099 0.42613 0.42872 Eigenvalues --- 0.43548 0.45461 0.45697 0.46421 0.46683 Eigenvalues --- 0.47935 0.50327 0.893141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51613998D-06 EMin= 5.54736369D-05 Quartic linear search produced a step of -0.05022. Iteration 1 RMS(Cart)= 0.00415142 RMS(Int)= 0.00000734 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64344 0.00003 -0.00005 -0.00005 -0.00010 2.64334 R2 2.62421 0.00004 0.00007 0.00011 0.00018 2.62439 R3 2.04812 -0.00006 0.00003 -0.00014 -0.00011 2.04801 R4 2.79928 0.00026 0.00030 0.00032 0.00062 2.79990 R5 2.64311 0.00006 -0.00009 0.00024 0.00014 2.64325 R6 2.64417 0.00004 -0.00007 0.00005 -0.00002 2.64415 R7 2.65047 0.00003 -0.00010 0.00013 0.00003 2.65050 R8 2.62297 0.00001 0.00006 0.00000 0.00007 2.62303 R9 2.04740 -0.00005 0.00002 -0.00013 -0.00011 2.04729 R10 2.64166 -0.00003 -0.00000 -0.00009 -0.00009 2.64157 R11 2.04571 -0.00001 0.00002 -0.00005 -0.00003 2.04568 R12 2.64430 -0.00003 0.00000 -0.00005 -0.00004 2.64426 R13 2.82715 0.00002 0.00006 0.00004 0.00010 2.82725 R14 2.61513 -0.00001 0.00007 -0.00010 -0.00003 2.61510 R15 2.04559 -0.00000 0.00000 -0.00001 -0.00001 2.04559 R16 2.04776 -0.00005 0.00002 -0.00012 -0.00010 2.04766 R17 2.29900 -0.00001 -0.00001 -0.00002 -0.00003 2.29897 R18 2.86555 0.00002 0.00002 0.00002 0.00003 2.86558 R19 2.06566 -0.00000 0.00001 -0.00002 -0.00001 2.06565 R20 2.05562 0.00000 0.00000 0.00001 0.00001 2.05562 R21 2.06568 -0.00001 0.00001 -0.00003 -0.00002 2.06567 R22 2.63836 -0.00005 0.00001 -0.00021 -0.00020 2.63816 R23 2.05000 -0.00000 0.00004 -0.00006 -0.00002 2.04998 R24 2.63810 -0.00000 0.00004 0.00005 0.00009 2.63819 R25 2.84842 0.00001 0.00003 -0.00001 0.00002 2.84844 R26 2.62445 -0.00003 0.00006 -0.00021 -0.00015 2.62430 R27 2.05002 0.00000 0.00001 -0.00000 0.00001 2.05003 R28 2.04830 -0.00004 0.00004 -0.00013 -0.00009 2.04821 R29 2.06275 0.00001 0.00004 -0.00007 -0.00003 2.06272 R30 2.06872 -0.00001 0.00003 -0.00005 -0.00002 2.06870 R31 2.06272 0.00001 0.00002 0.00003 0.00005 2.06277 A1 2.11053 0.00008 -0.00009 0.00042 0.00033 2.11086 A2 2.08593 0.00002 -0.00001 0.00037 0.00036 2.08629 A3 2.08647 -0.00010 0.00010 -0.00081 -0.00070 2.08576 A4 2.11095 0.00012 -0.00011 0.00071 0.00064 2.11159 A5 2.05720 -0.00014 0.00017 -0.00071 -0.00052 2.05668 A6 2.11453 0.00003 -0.00006 0.00002 -0.00001 2.11452 A7 2.11032 0.00011 -0.00011 0.00061 0.00052 2.11084 A8 2.11102 0.00005 -0.00005 0.00011 0.00009 2.11110 A9 2.06150 -0.00015 0.00016 -0.00071 -0.00053 2.06096 A10 2.11043 0.00008 -0.00008 0.00041 0.00033 2.11076 A11 2.08462 0.00003 -0.00004 0.00038 0.00035 2.08497 A12 2.08795 -0.00010 0.00012 -0.00080 -0.00068 2.08727 A13 2.10733 0.00002 -0.00004 0.00011 0.00008 2.10740 A14 2.07463 -0.00001 0.00002 -0.00011 -0.00009 2.07454 A15 2.10117 -0.00002 0.00002 -0.00001 0.00001 2.10118 A16 2.06790 -0.00006 0.00006 -0.00036 -0.00029 2.06760 A17 2.14295 0.00004 -0.00004 0.00026 0.00022 2.14318 A18 2.07233 0.00002 -0.00003 0.00010 0.00007 2.07240 A19 2.10749 0.00004 -0.00003 0.00017 0.00014 2.10763 A20 2.06546 -0.00002 0.00001 0.00001 0.00002 2.06548 A21 2.11022 -0.00002 0.00002 -0.00018 -0.00016 2.11006 A22 2.11169 0.00007 -0.00008 0.00037 0.00029 2.11198 A23 2.08234 0.00002 -0.00003 0.00028 0.00026 2.08260 A24 2.08893 -0.00010 0.00011 -0.00066 -0.00054 2.08838 A25 2.10657 -0.00000 -0.00002 -0.00002 -0.00004 2.10653 A26 2.07632 0.00002 0.00000 0.00003 0.00004 2.07635 A27 2.10030 -0.00001 0.00001 -0.00001 -0.00000 2.10030 A28 1.93646 0.00000 -0.00000 0.00000 0.00000 1.93646 A29 1.89700 0.00000 0.00000 0.00002 0.00003 1.89703 A30 1.93659 0.00000 -0.00000 0.00002 0.00002 1.93661 A31 1.90941 -0.00000 -0.00000 -0.00006 -0.00006 1.90935 A32 1.87479 -0.00000 0.00000 0.00001 0.00001 1.87480 A33 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A34 2.11645 0.00001 -0.00003 0.00008 0.00005 2.11650 A35 2.08157 -0.00000 0.00000 -0.00009 -0.00009 2.08149 A36 2.08511 -0.00001 0.00003 0.00001 0.00004 2.08515 A37 2.05510 -0.00005 0.00005 -0.00031 -0.00026 2.05485 A38 2.11377 0.00004 -0.00003 0.00039 0.00035 2.11413 A39 2.11417 0.00000 -0.00002 -0.00008 -0.00010 2.11407 A40 2.11599 0.00003 -0.00001 0.00012 0.00011 2.11611 A41 2.08521 -0.00003 0.00001 -0.00004 -0.00003 2.08518 A42 2.08198 -0.00001 -0.00000 -0.00008 -0.00008 2.08190 A43 2.11100 0.00007 -0.00010 0.00039 0.00029 2.11129 A44 2.08582 0.00003 -0.00001 0.00026 0.00025 2.08607 A45 2.08617 -0.00010 0.00011 -0.00066 -0.00055 2.08563 A46 1.94430 0.00001 0.00001 0.00007 0.00007 1.94438 A47 1.93731 -0.00000 0.00001 -0.00008 -0.00008 1.93723 A48 1.94477 -0.00000 -0.00002 0.00002 -0.00000 1.94477 A49 1.87344 -0.00000 0.00000 0.00008 0.00009 1.87353 A50 1.88709 -0.00000 -0.00000 0.00002 0.00001 1.88711 A51 1.87372 0.00000 0.00001 -0.00010 -0.00009 1.87362 D1 -3.11692 -0.00032 -0.00162 -0.00096 -0.00259 -3.11951 D2 -0.00898 0.00027 0.00152 -0.00034 0.00118 -0.00780 D3 0.00018 -0.00037 -0.00148 -0.00180 -0.00328 -0.00310 D4 3.10813 0.00022 0.00166 -0.00117 0.00049 3.10861 D5 -0.00248 -0.00012 -0.00065 -0.00008 -0.00073 -0.00321 D6 3.12776 -0.00008 -0.00035 0.00021 -0.00014 3.12762 D7 -3.11957 -0.00007 -0.00079 0.00074 -0.00006 -3.11963 D8 0.01066 -0.00003 -0.00049 0.00102 0.00053 0.01120 D9 2.30383 0.00142 0.00000 0.00000 0.00000 2.30384 D10 -0.80860 0.00081 -0.00327 -0.00025 -0.00352 -0.81212 D11 -0.80300 0.00081 -0.00325 -0.00063 -0.00388 -0.80688 D12 2.36775 0.00021 -0.00652 -0.00088 -0.00740 2.36035 D13 0.01413 -0.00027 -0.00152 0.00052 -0.00100 0.01312 D14 3.13446 -0.00024 -0.00097 -0.00037 -0.00134 3.13312 D15 3.12200 0.00032 0.00163 0.00116 0.00278 3.12478 D16 -0.04085 0.00035 0.00218 0.00027 0.00245 -0.03841 D17 -3.12258 -0.00033 -0.00165 -0.00095 -0.00260 -3.12519 D18 -0.00168 -0.00036 -0.00149 -0.00125 -0.00274 -0.00442 D19 -0.00934 0.00026 0.00153 -0.00070 0.00083 -0.00851 D20 3.11157 0.00023 0.00169 -0.00099 0.00069 3.11226 D21 3.12359 0.00031 0.00163 0.00049 0.00211 3.12570 D22 -0.04136 0.00035 0.00221 0.00024 0.00244 -0.03892 D23 0.01036 -0.00028 -0.00155 0.00022 -0.00133 0.00903 D24 3.12859 -0.00024 -0.00098 -0.00003 -0.00100 3.12759 D25 0.00358 -0.00010 -0.00063 0.00070 0.00007 0.00365 D26 3.13395 -0.00007 -0.00037 0.00041 0.00005 3.13399 D27 -3.11729 -0.00007 -0.00079 0.00099 0.00019 -3.11709 D28 0.01308 -0.00004 -0.00053 0.00070 0.00017 0.01325 D29 0.00143 -0.00006 -0.00028 -0.00020 -0.00049 0.00094 D30 3.14116 0.00000 0.00003 -0.00016 -0.00013 3.14103 D31 -3.12877 -0.00008 -0.00055 0.00009 -0.00047 -3.12923 D32 0.01096 -0.00003 -0.00024 0.00013 -0.00011 0.01086 D33 -0.00043 0.00004 0.00026 -0.00027 -0.00001 -0.00044 D34 -3.13567 0.00008 0.00039 -0.00001 0.00038 -3.13530 D35 -3.14023 -0.00001 -0.00004 -0.00032 -0.00035 -3.14059 D36 0.00770 0.00003 0.00009 -0.00006 0.00003 0.00773 D37 3.14089 -0.00003 -0.00018 -0.00033 -0.00051 3.14038 D38 -0.00049 -0.00003 -0.00018 -0.00036 -0.00054 -0.00103 D39 -0.00257 0.00003 0.00013 -0.00028 -0.00015 -0.00272 D40 3.13924 0.00003 0.00013 -0.00031 -0.00018 3.13906 D41 -0.00560 0.00013 0.00067 0.00026 0.00093 -0.00467 D42 -3.12375 0.00008 0.00009 0.00050 0.00059 -3.12316 D43 3.12949 0.00008 0.00054 -0.00001 0.00054 3.13002 D44 0.01133 0.00004 -0.00003 0.00023 0.00020 0.01153 D45 1.04245 0.00000 -0.00001 0.00020 0.00019 1.04264 D46 -3.14053 -0.00000 -0.00002 0.00015 0.00013 -3.14040 D47 -1.04031 -0.00000 -0.00001 0.00017 0.00016 -1.04015 D48 -2.09892 0.00000 -0.00002 0.00017 0.00016 -2.09877 D49 0.00128 -0.00000 -0.00002 0.00012 0.00010 0.00138 D50 2.10150 -0.00000 -0.00001 0.00014 0.00013 2.10163 D51 0.00879 -0.00004 -0.00025 0.00032 0.00007 0.00887 D52 -3.11488 0.00001 0.00000 0.00021 0.00021 -3.11467 D53 -3.12142 -0.00009 -0.00056 0.00004 -0.00052 -3.12194 D54 0.03809 -0.00004 -0.00031 -0.00007 -0.00038 0.03771 D55 -0.00362 0.00004 0.00025 -0.00015 0.00010 -0.00351 D56 3.14091 0.00007 0.00035 -0.00038 -0.00004 3.14087 D57 3.12005 0.00000 -0.00000 -0.00003 -0.00003 3.12002 D58 -0.01861 0.00003 0.00009 -0.00026 -0.00017 -0.01878 D59 -0.53017 -0.00002 -0.00017 0.00650 0.00632 -0.52385 D60 1.55653 -0.00002 -0.00016 0.00659 0.00643 1.56296 D61 -2.63928 -0.00002 -0.00016 0.00642 0.00626 -2.63303 D62 2.62994 0.00002 0.00009 0.00638 0.00647 2.63641 D63 -1.56654 0.00002 0.00010 0.00647 0.00657 -1.55996 D64 0.52083 0.00002 0.00010 0.00630 0.00640 0.52724 D65 -0.00798 0.00011 0.00065 -0.00028 0.00037 -0.00761 D66 -3.12831 0.00009 0.00011 0.00060 0.00070 -3.12761 D67 3.13068 0.00008 0.00056 -0.00005 0.00051 3.13120 D68 0.01036 0.00006 0.00001 0.00083 0.00084 0.01119 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.017184 0.001800 NO RMS Displacement 0.004149 0.001200 NO Predicted change in Energy=-1.618723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500102 -1.189806 0.716447 2 6 0 0.002956 -0.073664 1.393048 3 6 0 1.287449 -0.142382 2.128314 4 6 0 2.265245 0.844599 1.962136 5 6 0 3.476315 0.769958 2.636242 6 6 0 3.751010 -0.297444 3.496012 7 6 0 2.777515 -1.289068 3.660268 8 6 0 1.570565 -1.214311 2.987416 9 1 0 0.822597 -1.983132 3.141022 10 1 0 2.989926 -2.111658 4.331080 11 6 0 5.040274 -0.424037 4.244437 12 8 0 5.238634 -1.369169 4.984304 13 6 0 6.100159 0.645946 4.067672 14 1 0 5.719899 1.626029 4.367169 15 1 0 6.960550 0.389180 4.681743 16 1 0 6.409766 0.720665 3.021997 17 1 0 4.211662 1.548331 2.477307 18 1 0 2.080970 1.668148 1.282786 19 6 0 -1.691111 -1.117195 0.005889 20 6 0 -2.427611 0.067225 -0.054754 21 6 0 -1.920901 1.182377 0.615093 22 6 0 -0.727300 1.117203 1.321930 23 1 0 -0.366635 1.996793 1.842517 24 1 0 -2.469992 2.117527 0.586014 25 6 0 -3.737182 0.133356 -0.798188 26 1 0 -3.755313 -0.565915 -1.636137 27 1 0 -4.574538 -0.122763 -0.141201 28 1 0 -3.924153 1.135583 -1.188200 29 1 0 -2.049413 -1.995954 -0.519655 30 1 0 0.059068 -2.118105 0.727540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398795 0.000000 3 C 2.507150 1.481642 0.000000 4 C 3.652080 2.506994 1.399225 0.000000 5 C 4.830960 3.784370 2.425178 1.388049 0.000000 6 C 5.156960 4.303539 2.822016 2.421680 1.397859 7 C 4.406666 3.783606 2.425298 2.774637 2.403444 8 C 3.073362 2.510076 1.402584 2.402684 2.773542 9 H 2.873579 2.715380 2.151749 3.386306 3.857010 10 H 5.108392 4.659125 3.410081 3.857008 3.378278 11 C 6.612781 5.798944 4.317522 3.810397 2.541237 12 O 7.154010 6.479797 5.027280 4.782814 3.632496 13 C 7.626541 6.696816 5.248309 4.379419 2.991476 14 H 7.742422 6.664668 5.271277 4.281291 2.960175 15 H 8.595236 7.709595 6.243927 5.445141 4.058197 16 H 7.530719 6.658202 5.270830 4.279687 2.959117 17 H 5.727018 4.638932 3.395781 2.132881 1.082525 18 H 3.892373 2.713707 2.150026 1.083377 2.141396 19 C 1.388766 2.425496 3.785072 4.829937 6.097737 20 C 2.426968 2.832602 4.314093 5.166726 6.526227 21 C 2.766983 2.425712 3.786600 4.410491 5.777982 22 C 2.395939 1.398749 2.509188 3.072377 4.417960 23 H 3.382345 2.150677 2.719144 2.875526 4.111373 24 H 3.851744 3.401190 4.648037 5.092792 6.432569 25 C 3.810980 4.339701 5.821286 6.644877 8.014681 26 H 4.064516 4.852098 6.307133 7.154316 8.504953 27 H 4.298276 4.828021 6.286015 7.220973 8.563141 28 H 4.556231 4.852557 6.308190 6.951110 8.338283 29 H 2.139671 3.400860 4.645656 5.730995 6.938561 30 H 1.083758 2.150764 2.715615 3.894748 4.864322 6 7 8 9 10 6 C 0.000000 7 C 1.399283 0.000000 8 C 2.419434 1.383852 0.000000 9 H 3.397523 2.138468 1.083575 0.000000 10 H 2.137279 1.082479 2.150640 2.475898 0.000000 11 C 1.496117 2.491909 3.774059 4.630021 2.656971 12 O 2.361489 2.795817 4.179267 4.824523 2.456558 13 C 2.595242 3.866552 5.014453 5.968534 4.165011 14 H 2.887072 4.201801 5.214233 6.205888 4.628645 15 H 3.489779 4.621441 5.873148 6.758413 4.705636 16 H 2.886212 4.199960 5.211832 6.208151 4.629369 17 H 2.157972 3.392199 3.855878 4.939383 4.280728 18 H 3.398669 3.857813 3.387454 4.285835 4.940165 19 C 6.516873 5.775175 4.420120 4.110673 6.450453 20 C 7.135565 6.537145 5.184838 4.998080 7.302930 21 C 6.531473 6.120151 4.854108 4.891579 6.983942 22 C 5.175241 4.851979 3.672872 3.914505 5.770468 23 H 4.995254 4.897630 3.921062 4.352032 5.859933 24 H 7.280181 6.970815 5.761421 5.846760 7.856350 25 C 8.642845 8.021371 6.657265 6.386586 8.752340 26 H 9.097028 8.441131 7.082558 6.766610 9.137573 27 H 9.087056 8.358476 6.981548 6.585061 9.009890 28 H 9.105138 8.619683 7.290384 7.141441 9.423986 29 H 7.256406 6.424226 5.100466 4.652866 6.995567 30 H 4.960815 4.083889 2.865048 2.534973 4.644940 11 12 13 14 15 11 C 0.000000 12 O 1.216562 0.000000 13 C 1.516400 2.375527 0.000000 14 H 2.163267 3.095752 1.093096 0.000000 15 H 2.130732 2.479582 1.087789 1.779878 0.000000 16 H 2.163379 3.096708 1.093103 1.762126 1.779888 17 H 2.774812 3.981395 2.628684 2.419172 3.709387 18 H 4.680395 5.735623 4.995435 4.770430 6.082678 19 C 7.984817 8.536362 8.961621 9.026025 9.949071 20 C 8.630973 9.285830 9.489583 9.400276 10.520249 21 C 8.013155 8.766945 8.749026 8.523892 9.800356 22 C 6.646908 7.428822 7.373966 7.148340 8.421484 23 H 6.392519 7.253934 6.971049 6.599790 8.020802 24 H 8.731993 9.535456 9.366696 9.033993 10.425800 25 C 10.138170 10.782396 10.986930 10.878666 12.022336 26 H 10.581287 11.196720 11.451304 11.429083 12.476279 27 H 10.572095 11.141036 11.500204 11.373615 12.513238 28 H 10.597496 11.328294 11.329200 11.140485 12.389113 29 H 8.685111 9.154346 9.717959 9.867220 10.673465 30 H 6.328573 6.746024 7.435808 7.701328 8.339823 16 17 18 19 20 16 H 0.000000 17 H 2.411095 0.000000 18 H 4.760363 2.445626 0.000000 19 C 8.837355 6.932220 4.859753 0.000000 20 C 9.380438 7.258440 4.967823 1.396052 0.000000 21 C 8.683685 6.419509 4.086166 2.389972 1.396071 22 C 7.347461 5.090591 2.862071 2.766484 2.426679 23 H 6.995662 4.643800 2.532207 3.850242 3.401542 24 H 9.313181 6.967459 4.625871 3.377370 2.148515 25 C 10.858145 8.712930 6.366862 2.529194 1.507330 26 H 11.255325 9.212120 6.897343 2.694640 2.159729 27 H 11.461768 9.319145 7.037818 3.053634 2.157050 28 H 11.166369 8.932961 6.515435 3.389297 2.160029 29 H 9.564572 7.793895 5.808141 1.084801 2.148459 30 H 7.324924 5.809344 4.328059 2.141431 3.401650 21 22 23 24 25 21 C 0.000000 22 C 1.388722 0.000000 23 H 2.141398 1.083867 0.000000 24 H 1.084828 2.139905 2.453057 0.000000 25 C 2.529167 3.810807 4.669723 2.731065 0.000000 26 H 3.389636 4.555427 5.491051 3.713605 1.091544 27 H 3.052403 4.298780 5.112153 3.158616 1.094711 28 H 2.695751 4.064598 4.752143 2.495322 1.091571 29 H 3.377271 3.851126 4.934939 4.280200 2.731319 30 H 3.850468 3.382143 4.284481 4.935256 4.669950 26 27 28 29 30 26 H 0.000000 27 H 1.761347 0.000000 28 H 1.767555 1.761431 0.000000 29 H 2.490308 3.166753 3.710542 0.000000 30 H 4.748238 5.119219 5.488405 2.452776 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2318057 0.2014234 0.1897343 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4416249013 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.19D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.23D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.001070 -0.000664 -0.001185 Rot= 1.000000 0.000110 0.000103 0.000012 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) = -655.458824516 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 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 -0.000712246 -0.000401714 0.001215160 2 6 0.000779036 0.000964984 -0.001275531 3 6 0.000530420 -0.001347066 -0.001046998 4 6 -0.000585019 0.000768287 0.001102119 5 6 -0.000004287 0.000004041 -0.000009327 6 6 0.000013535 -0.000012873 0.000008581 7 6 0.000007662 0.000013870 0.000007681 8 6 -0.000018086 0.000003764 -0.000001166 9 1 0.000006904 -0.000005824 -0.000003996 10 1 -0.000001064 -0.000005386 -0.000001549 11 6 -0.000010899 0.000000569 0.000001344 12 8 0.000001082 0.000000733 -0.000000969 13 6 -0.000001494 0.000000788 -0.000003870 14 1 -0.000000996 0.000001920 -0.000000686 15 1 -0.000000934 -0.000001243 0.000000782 16 1 0.000000265 0.000000622 -0.000000533 17 1 0.000004768 0.000002390 0.000000469 18 1 -0.000001753 0.000005175 0.000002838 19 6 -0.000003685 0.000002179 -0.000007917 20 6 -0.000004529 -0.000005551 -0.000009986 21 6 0.000008169 0.000002288 0.000005570 22 6 0.000000669 0.000008273 0.000014508 23 1 -0.000000568 0.000003350 -0.000007318 24 1 -0.000002858 0.000001274 -0.000003605 25 6 -0.000007405 -0.000000467 0.000013958 26 1 0.000000378 -0.000000237 -0.000004272 27 1 0.000001970 0.000000526 -0.000003100 28 1 0.000002531 0.000000350 -0.000003048 29 1 -0.000001457 -0.000001978 0.000003803 30 1 -0.000000107 -0.000003044 0.000007058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347066 RMS 0.000344033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001369887 RMS 0.000174905 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 12 out of 31 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= -1.58D-06 DEPred=-1.62D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 1.6695D+00 6.0272D-02 Trust test= 9.77D-01 RLast= 2.01D-02 DXMaxT set to 9.93D-01 ITU= 1 1 0 Eigenvalues --- 0.00006 0.00142 0.00422 0.01354 0.01638 Eigenvalues --- 0.01750 0.01793 0.01932 0.02014 0.02092 Eigenvalues --- 0.02146 0.02154 0.02192 0.02197 0.02216 Eigenvalues --- 0.02348 0.02373 0.02532 0.02542 0.02608 Eigenvalues --- 0.02692 0.03558 0.06773 0.06865 0.07061 Eigenvalues --- 0.07148 0.12559 0.13065 0.13343 0.14458 Eigenvalues --- 0.14901 0.15037 0.15864 0.15973 0.15992 Eigenvalues --- 0.16001 0.16017 0.16020 0.16137 0.16208 Eigenvalues --- 0.17939 0.19650 0.20319 0.21531 0.21783 Eigenvalues --- 0.22295 0.22639 0.22982 0.23177 0.24071 Eigenvalues --- 0.25743 0.27271 0.30707 0.31289 0.31820 Eigenvalues --- 0.32382 0.32931 0.33412 0.34211 0.34366 Eigenvalues --- 0.34465 0.34518 0.34704 0.35092 0.35371 Eigenvalues --- 0.35400 0.35587 0.35593 0.35690 0.35890 Eigenvalues --- 0.36022 0.36238 0.42099 0.42612 0.42871 Eigenvalues --- 0.43523 0.45461 0.45696 0.46421 0.46668 Eigenvalues --- 0.47935 0.50268 0.893131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.54D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41273 0.41206 0.40663 0.40619 0.40596 D61 A39 A38 A51 A49 1 0.40551 -0.00722 0.00715 -0.00514 0.00499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.42879630D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05017 -0.05017 Iteration 1 RMS(Cart)= 0.00032312 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64334 -0.00001 -0.00001 -0.00003 -0.00004 2.64330 R2 2.62439 0.00001 0.00001 0.00003 0.00004 2.62442 R3 2.04801 0.00000 -0.00001 0.00001 0.00001 2.04801 R4 2.79990 0.00000 0.00003 -0.00003 0.00000 2.79990 R5 2.64325 0.00001 0.00001 0.00003 0.00004 2.64329 R6 2.64415 0.00000 -0.00000 0.00002 0.00002 2.64417 R7 2.65050 -0.00000 0.00000 -0.00001 -0.00001 2.65049 R8 2.62303 -0.00000 0.00000 -0.00002 -0.00001 2.62302 R9 2.04729 0.00000 -0.00001 0.00001 0.00001 2.04729 R10 2.64157 0.00001 -0.00000 0.00003 0.00003 2.64160 R11 2.04568 0.00000 -0.00000 0.00001 0.00001 2.04569 R12 2.64426 -0.00000 -0.00000 -0.00001 -0.00002 2.64425 R13 2.82725 -0.00001 0.00000 -0.00005 -0.00004 2.82721 R14 2.61510 0.00001 -0.00000 0.00003 0.00003 2.61513 R15 2.04559 0.00000 -0.00000 0.00001 0.00001 2.04560 R16 2.04766 -0.00000 -0.00000 0.00000 -0.00000 2.04766 R17 2.29897 -0.00000 -0.00000 0.00001 0.00000 2.29897 R18 2.86558 -0.00000 0.00000 0.00000 0.00000 2.86558 R19 2.06565 0.00000 -0.00000 0.00000 0.00000 2.06565 R20 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R21 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R22 2.63816 0.00000 -0.00001 -0.00001 -0.00002 2.63814 R23 2.04998 0.00000 -0.00000 -0.00000 -0.00000 2.04998 R24 2.63819 0.00001 0.00000 0.00003 0.00003 2.63823 R25 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R26 2.62430 0.00000 -0.00001 -0.00001 -0.00002 2.62429 R27 2.05003 0.00000 0.00000 0.00001 0.00001 2.05004 R28 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R29 2.06272 0.00000 -0.00000 0.00000 0.00000 2.06272 R30 2.06870 -0.00000 -0.00000 -0.00001 -0.00001 2.06870 R31 2.06277 0.00000 0.00000 0.00001 0.00001 2.06278 A1 2.11086 -0.00000 0.00002 -0.00001 0.00001 2.11087 A2 2.08629 -0.00000 0.00002 -0.00003 -0.00001 2.08628 A3 2.08576 0.00001 -0.00004 0.00004 0.00001 2.08577 A4 2.11159 0.00001 0.00003 0.00001 0.00004 2.11163 A5 2.05668 0.00001 -0.00003 0.00003 0.00000 2.05669 A6 2.11452 -0.00001 -0.00000 -0.00005 -0.00005 2.11447 A7 2.11084 -0.00000 0.00003 -0.00005 -0.00002 2.11082 A8 2.11110 0.00000 0.00000 0.00001 0.00002 2.11112 A9 2.06096 0.00001 -0.00003 0.00003 0.00000 2.06097 A10 2.11076 -0.00000 0.00002 -0.00001 0.00000 2.11076 A11 2.08497 0.00000 0.00002 -0.00002 0.00000 2.08497 A12 2.08727 0.00000 -0.00003 0.00003 -0.00000 2.08727 A13 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A14 2.07454 0.00000 -0.00000 0.00002 0.00002 2.07456 A15 2.10118 -0.00000 0.00000 -0.00002 -0.00002 2.10117 A16 2.06760 0.00000 -0.00001 0.00000 -0.00001 2.06759 A17 2.14318 -0.00001 0.00001 -0.00004 -0.00002 2.14315 A18 2.07240 0.00001 0.00000 0.00003 0.00003 2.07244 A19 2.10763 0.00000 0.00001 0.00001 0.00001 2.10764 A20 2.06548 0.00000 0.00000 0.00003 0.00003 2.06551 A21 2.11006 -0.00000 -0.00001 -0.00004 -0.00004 2.11001 A22 2.11198 -0.00001 0.00001 -0.00003 -0.00001 2.11197 A23 2.08260 0.00001 0.00001 0.00002 0.00004 2.08263 A24 2.08838 -0.00000 -0.00003 0.00001 -0.00002 2.08836 A25 2.10653 0.00001 -0.00000 0.00002 0.00002 2.10655 A26 2.07635 -0.00001 0.00000 -0.00002 -0.00002 2.07633 A27 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A28 1.93646 -0.00000 0.00000 0.00002 0.00002 1.93648 A29 1.89703 -0.00000 0.00000 -0.00002 -0.00002 1.89701 A30 1.93661 0.00000 0.00000 -0.00000 -0.00000 1.93661 A31 1.90935 0.00000 -0.00000 0.00001 0.00001 1.90936 A32 1.87480 -0.00000 0.00000 -0.00000 -0.00000 1.87480 A33 1.90935 0.00000 -0.00000 -0.00000 -0.00000 1.90935 A34 2.11650 -0.00000 0.00000 -0.00001 -0.00000 2.11650 A35 2.08149 -0.00000 -0.00000 -0.00001 -0.00001 2.08147 A36 2.08515 0.00000 0.00000 0.00002 0.00002 2.08517 A37 2.05485 0.00000 -0.00001 0.00000 -0.00001 2.05484 A38 2.11413 0.00000 0.00002 0.00002 0.00004 2.11417 A39 2.11407 -0.00000 -0.00001 -0.00003 -0.00003 2.11403 A40 2.11611 0.00000 0.00001 0.00001 0.00002 2.11613 A41 2.08518 -0.00001 -0.00000 -0.00003 -0.00003 2.08514 A42 2.08190 0.00000 -0.00000 0.00002 0.00002 2.08191 A43 2.11129 -0.00001 0.00001 -0.00003 -0.00002 2.11127 A44 2.08607 0.00001 0.00001 0.00001 0.00003 2.08610 A45 2.08563 -0.00000 -0.00003 0.00002 -0.00001 2.08562 A46 1.94438 0.00000 0.00000 -0.00000 0.00000 1.94438 A47 1.93723 0.00000 -0.00000 0.00003 0.00002 1.93726 A48 1.94477 -0.00000 -0.00000 -0.00002 -0.00002 1.94475 A49 1.87353 -0.00000 0.00000 0.00002 0.00002 1.87355 A50 1.88711 -0.00000 0.00000 -0.00002 -0.00002 1.88708 A51 1.87362 0.00000 -0.00000 0.00000 -0.00000 1.87362 D1 -3.11951 -0.00028 -0.00013 0.00021 0.00008 -3.11943 D2 -0.00780 0.00024 0.00006 -0.00011 -0.00005 -0.00785 D3 -0.00310 -0.00031 -0.00016 0.00040 0.00024 -0.00286 D4 3.10861 0.00021 0.00002 0.00008 0.00010 3.10872 D5 -0.00321 -0.00010 -0.00004 0.00008 0.00004 -0.00317 D6 3.12762 -0.00007 -0.00001 0.00014 0.00013 3.12775 D7 -3.11963 -0.00007 -0.00000 -0.00011 -0.00011 -3.11975 D8 0.01120 -0.00004 0.00003 -0.00005 -0.00002 0.01117 D9 2.30384 0.00137 0.00000 0.00000 -0.00000 2.30384 D10 -0.81212 0.00084 -0.00018 0.00023 0.00005 -0.81207 D11 -0.80688 0.00084 -0.00019 0.00033 0.00014 -0.80674 D12 2.36035 0.00031 -0.00037 0.00056 0.00019 2.36053 D13 0.01312 -0.00024 -0.00005 0.00007 0.00002 0.01314 D14 3.13312 -0.00020 -0.00007 0.00022 0.00016 3.13328 D15 3.12478 0.00028 0.00014 -0.00025 -0.00011 3.12467 D16 -0.03841 0.00031 0.00012 -0.00010 0.00002 -0.03838 D17 -3.12519 -0.00028 -0.00013 0.00011 -0.00003 -3.12521 D18 -0.00442 -0.00031 -0.00014 0.00026 0.00012 -0.00430 D19 -0.00851 0.00024 0.00004 -0.00011 -0.00007 -0.00858 D20 3.11226 0.00021 0.00003 0.00004 0.00007 3.11233 D21 3.12570 0.00028 0.00011 -0.00005 0.00005 3.12576 D22 -0.03892 0.00031 0.00012 0.00006 0.00018 -0.03874 D23 0.00903 -0.00024 -0.00007 0.00017 0.00010 0.00913 D24 3.12759 -0.00020 -0.00005 0.00028 0.00023 3.12782 D25 0.00365 -0.00010 0.00000 -0.00001 -0.00000 0.00364 D26 3.13399 -0.00007 0.00000 0.00005 0.00005 3.13404 D27 -3.11709 -0.00007 0.00001 -0.00016 -0.00015 -3.11724 D28 0.01325 -0.00004 0.00001 -0.00011 -0.00010 0.01316 D29 0.00094 -0.00004 -0.00002 0.00008 0.00005 0.00100 D30 3.14103 0.00001 -0.00001 0.00012 0.00011 3.14114 D31 -3.12923 -0.00008 -0.00002 0.00002 0.00000 -3.12923 D32 0.01086 -0.00003 -0.00001 0.00006 0.00006 0.01091 D33 -0.00044 0.00004 -0.00000 -0.00002 -0.00002 -0.00046 D34 -3.13530 0.00007 0.00002 -0.00014 -0.00012 -3.13542 D35 -3.14059 -0.00001 -0.00002 -0.00006 -0.00008 -3.14067 D36 0.00773 0.00003 0.00000 -0.00018 -0.00017 0.00756 D37 3.14038 -0.00002 -0.00003 0.00009 0.00006 3.14044 D38 -0.00103 -0.00002 -0.00003 0.00008 0.00006 -0.00097 D39 -0.00272 0.00002 -0.00001 0.00012 0.00012 -0.00260 D40 3.13906 0.00002 -0.00001 0.00012 0.00011 3.13917 D41 -0.00467 0.00010 0.00005 -0.00010 -0.00006 -0.00472 D42 -3.12316 0.00006 0.00003 -0.00021 -0.00018 -3.12334 D43 3.13002 0.00007 0.00003 0.00002 0.00004 3.13007 D44 0.01153 0.00003 0.00001 -0.00010 -0.00009 0.01145 D45 1.04264 -0.00000 0.00001 -0.00016 -0.00015 1.04249 D46 -3.14040 -0.00000 0.00001 -0.00015 -0.00014 -3.14054 D47 -1.04015 -0.00000 0.00001 -0.00017 -0.00016 -1.04031 D48 -2.09877 -0.00000 0.00001 -0.00017 -0.00016 -2.09892 D49 0.00138 -0.00000 0.00000 -0.00015 -0.00015 0.00123 D50 2.10163 -0.00000 0.00001 -0.00017 -0.00016 2.10147 D51 0.00887 -0.00004 0.00000 -0.00000 0.00000 0.00887 D52 -3.11467 0.00000 0.00001 0.00006 0.00007 -3.11460 D53 -3.12194 -0.00007 -0.00003 -0.00006 -0.00009 -3.12203 D54 0.03771 -0.00003 -0.00002 -0.00000 -0.00002 0.03769 D55 -0.00351 0.00004 0.00001 -0.00004 -0.00003 -0.00355 D56 3.14087 0.00007 -0.00000 -0.00005 -0.00005 3.14082 D57 3.12002 -0.00000 -0.00000 -0.00010 -0.00010 3.11992 D58 -0.01878 0.00003 -0.00001 -0.00011 -0.00012 -0.01890 D59 -0.52385 -0.00002 0.00032 0.00051 0.00083 -0.52303 D60 1.56296 -0.00002 0.00032 0.00055 0.00087 1.56383 D61 -2.63303 -0.00002 0.00031 0.00056 0.00087 -2.63216 D62 2.63641 0.00002 0.00032 0.00057 0.00090 2.63731 D63 -1.55996 0.00002 0.00033 0.00061 0.00094 -1.55902 D64 0.52724 0.00002 0.00032 0.00062 0.00094 0.52817 D65 -0.00761 0.00010 0.00002 0.00000 0.00002 -0.00759 D66 -3.12761 0.00007 0.00004 -0.00015 -0.00011 -3.12773 D67 3.13120 0.00007 0.00003 0.00001 0.00004 3.13123 D68 0.01119 0.00003 0.00004 -0.00014 -0.00010 0.01110 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002142 0.001800 NO RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-9.384801D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500169 -1.189899 0.716463 2 6 0 0.002932 -0.073826 1.393106 3 6 0 1.287454 -0.142550 2.128323 4 6 0 2.265212 0.844479 1.962137 5 6 0 3.476300 0.769877 2.636201 6 6 0 3.751068 -0.297538 3.495956 7 6 0 2.777641 -1.289225 3.660167 8 6 0 1.570667 -1.214529 2.987321 9 1 0 0.822840 -1.983513 3.140786 10 1 0 2.990114 -2.111895 4.330867 11 6 0 5.040297 -0.423988 4.244418 12 8 0 5.238793 -1.369140 4.984226 13 6 0 6.100008 0.646188 4.067761 14 1 0 5.719537 1.626220 4.367161 15 1 0 6.960354 0.389585 4.681964 16 1 0 6.409754 0.720918 3.022127 17 1 0 4.211608 1.548303 2.477304 18 1 0 2.080832 1.668110 1.282910 19 6 0 -1.691177 -1.117205 0.005872 20 6 0 -2.427584 0.067262 -0.054783 21 6 0 -1.920786 1.182384 0.615084 22 6 0 -0.727230 1.117123 1.321971 23 1 0 -0.366466 1.996723 1.842467 24 1 0 -2.469805 2.117579 0.585940 25 6 0 -3.737187 0.133527 -0.798150 26 1 0 -3.755756 -0.566349 -1.635585 27 1 0 -4.574634 -0.121630 -0.140912 28 1 0 -3.923634 1.135565 -1.188911 29 1 0 -2.049563 -1.995970 -0.519602 30 1 0 0.058887 -2.118269 0.727659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398776 0.000000 3 C 2.507167 1.481643 0.000000 4 C 3.652086 2.506989 1.399234 0.000000 5 C 4.830986 3.784364 2.425182 1.388042 0.000000 6 C 5.157025 4.303551 2.822026 2.421687 1.397874 7 C 4.406733 3.783619 2.425297 2.774632 2.403442 8 C 3.073396 2.510083 1.402578 2.402688 2.773552 9 H 2.873590 2.715426 2.151765 3.386324 3.857021 10 H 5.108431 4.659122 3.410069 3.857008 3.378296 11 C 6.612855 5.798934 4.317510 3.810368 2.541212 12 O 7.154132 6.479832 5.027303 4.782814 3.632491 13 C 7.626582 6.696756 5.248257 4.379342 2.991406 14 H 7.742277 6.664438 5.271081 4.281076 2.960009 15 H 8.595311 7.709544 6.243880 5.445066 4.058128 16 H 7.530893 6.658281 5.270903 4.279728 2.959137 17 H 5.727054 4.638938 3.395798 2.132890 1.082530 18 H 3.892382 2.713697 2.150038 1.083381 2.141390 19 C 1.388785 2.425502 3.785102 4.829927 6.097748 20 C 2.426974 2.832613 4.314103 5.166660 6.526172 21 C 2.766976 2.425710 3.786575 4.410364 5.777855 22 C 2.395943 1.398769 2.509170 3.072272 4.417855 23 H 3.382355 2.150711 2.719128 2.875364 4.111206 24 H 3.851742 3.401206 4.648024 5.092651 6.432421 25 C 3.811009 4.339710 5.821295 6.644805 8.014618 26 H 4.064455 4.852142 6.307185 7.154447 8.505075 27 H 4.298552 4.828002 6.286012 7.220781 8.562983 28 H 4.556133 4.852562 6.308175 6.950947 8.338120 29 H 2.139680 3.400856 4.645682 5.731010 6.938600 30 H 1.083762 2.150743 2.715640 3.894828 4.864425 6 7 8 9 10 6 C 0.000000 7 C 1.399274 0.000000 8 C 2.419449 1.383867 0.000000 9 H 3.397525 2.138466 1.083574 0.000000 10 H 2.137293 1.082483 2.150631 2.475853 0.000000 11 C 1.496094 2.491906 3.774067 4.630017 2.657020 12 O 2.361483 2.795852 4.179316 4.824558 2.456649 13 C 2.595208 3.866534 5.014435 5.968510 4.165056 14 H 2.886990 4.201716 5.214110 6.205788 4.628669 15 H 3.489738 4.621425 5.873136 6.758395 4.705686 16 H 2.886240 4.200002 5.211903 6.208191 4.629425 17 H 2.157980 3.392195 3.855895 4.939400 4.280747 18 H 3.398681 3.857814 3.387461 4.285860 4.940170 19 C 6.516945 5.775274 4.420196 4.110773 6.450540 20 C 7.135585 6.537223 5.184920 4.998260 7.303020 21 C 6.531425 6.120179 4.854167 4.891785 6.984000 22 C 5.175193 4.851988 3.672917 3.914683 5.770499 23 H 4.995172 4.897642 3.921137 4.352282 5.859992 24 H 7.280126 6.970859 5.761509 5.847025 7.856440 25 C 8.642865 8.021458 6.657353 6.386777 8.752446 26 H 9.097108 8.441138 7.082526 6.766507 9.137506 27 H 9.087082 8.358673 6.981761 6.585505 9.010181 28 H 9.105098 8.619759 7.290487 7.141704 9.424110 29 H 7.256494 6.424318 5.100512 4.652881 6.995630 30 H 4.960920 4.083936 2.865012 2.534751 4.644915 11 12 13 14 15 11 C 0.000000 12 O 1.216564 0.000000 13 C 1.516401 2.375530 0.000000 14 H 2.163281 3.095814 1.093097 0.000000 15 H 2.130720 2.479566 1.087789 1.779886 0.000000 16 H 2.163381 3.096663 1.093105 1.762126 1.779888 17 H 2.774769 3.981360 2.628578 2.418983 3.709280 18 H 4.680367 5.735620 4.995348 4.770171 6.082593 19 C 7.984896 8.536507 8.961644 9.025846 9.949133 20 C 8.630973 9.285914 9.489487 9.399975 10.520174 21 C 8.013062 8.766940 8.748807 8.523474 9.800137 22 C 6.646810 7.428798 7.373759 7.147948 8.421271 23 H 6.392362 7.253868 6.970737 6.599301 8.020469 24 H 8.731875 9.535439 9.366417 9.033515 10.425511 25 C 10.138172 10.782490 10.986825 10.878336 12.022254 26 H 10.581363 11.196798 11.451397 11.428976 12.476388 27 H 10.572106 11.141214 11.500020 11.373110 12.513090 28 H 10.597421 11.328337 11.328968 11.140082 12.388901 29 H 8.685225 9.154517 9.718046 9.867098 10.673602 30 H 6.328714 6.746182 7.435970 7.701307 8.340031 16 17 18 19 20 16 H 0.000000 17 H 2.411067 0.000000 18 H 4.760422 2.445637 0.000000 19 C 8.837510 6.932228 4.859718 0.000000 20 C 9.380469 7.258362 4.967691 1.396043 0.000000 21 C 8.683588 6.419347 4.085935 2.389972 1.396089 22 C 7.347384 5.090464 2.861874 2.766501 2.426698 23 H 6.995458 4.643583 2.531868 3.850259 3.401557 24 H 9.313015 6.967253 4.625590 3.377361 2.148513 25 C 10.858175 8.712837 6.366717 2.529217 1.507330 26 H 11.255618 9.212302 6.897549 2.694496 2.159731 27 H 11.461740 9.318893 7.037447 3.054020 2.157062 28 H 11.166185 8.932729 6.515145 3.389151 2.160019 29 H 9.564799 7.793945 5.808158 1.084800 2.148460 30 H 7.325236 5.809483 4.328190 2.141455 3.401662 21 22 23 24 25 21 C 0.000000 22 C 1.388713 0.000000 23 H 2.141385 1.083866 0.000000 24 H 1.084833 2.139912 2.453060 0.000000 25 C 2.529158 3.810802 4.669702 2.731011 0.000000 26 H 3.389793 4.555567 5.491219 3.713801 1.091545 27 H 3.052030 4.298494 5.111740 3.157954 1.094707 28 H 2.695921 4.064710 4.752294 2.495610 1.091575 29 H 3.377281 3.851143 4.934956 4.280200 2.731377 30 H 3.850466 3.382151 4.284494 4.935259 4.669995 26 27 28 29 30 26 H 0.000000 27 H 1.761359 0.000000 28 H 1.767544 1.761431 0.000000 29 H 2.490046 3.167418 3.710340 0.000000 30 H 4.748145 5.119619 5.488274 2.452790 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2317928 0.2014245 0.1897337 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4415317536 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.19D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.22D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000014 0.000007 -0.000003 Rot= 1.000000 -0.000012 -0.000002 -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) = -655.458824527 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0043 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 -0.000723997 -0.000412547 0.001220071 2 6 0.000783730 0.000989266 -0.001278779 3 6 0.000530827 -0.001352276 -0.001051644 4 6 -0.000591792 0.000774142 0.001108830 5 6 -0.000000854 0.000001175 -0.000000688 6 6 0.000002535 -0.000000938 0.000000981 7 6 -0.000000739 0.000000730 0.000000815 8 6 -0.000002039 0.000002237 -0.000001181 9 1 0.000001952 -0.000000873 0.000000539 10 1 0.000000308 -0.000000110 0.000000237 11 6 -0.000001437 -0.000002401 0.000001755 12 8 -0.000000665 0.000002248 -0.000001379 13 6 0.000000475 0.000000993 -0.000000845 14 1 -0.000000008 0.000000118 -0.000000307 15 1 -0.000000046 -0.000000001 0.000000063 16 1 -0.000000018 -0.000000253 0.000000065 17 1 0.000000502 -0.000000258 -0.000000657 18 1 0.000000657 -0.000000272 0.000000396 19 6 0.000001646 -0.000000731 0.000000362 20 6 -0.000002386 -0.000001960 0.000000232 21 6 0.000001321 0.000001308 0.000000760 22 6 0.000002115 0.000000427 0.000002250 23 1 -0.000001768 0.000000655 -0.000002227 24 1 -0.000000576 -0.000000084 -0.000000929 25 6 -0.000001889 -0.000000009 0.000003971 26 1 -0.000000023 -0.000000245 -0.000001682 27 1 0.000001872 0.000000103 -0.000001111 28 1 0.000001052 0.000000112 -0.000001715 29 1 -0.000000625 -0.000000484 0.000000728 30 1 -0.000000132 -0.000000074 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352276 RMS 0.000346516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370961 RMS 0.000175010 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 12 out of 31 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= -1.03D-08 DEPred=-9.38D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.35D-03 DXMaxT set to 9.93D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00005 0.00142 0.00423 0.01356 0.01673 Eigenvalues --- 0.01728 0.01789 0.01933 0.01984 0.02078 Eigenvalues --- 0.02145 0.02157 0.02192 0.02203 0.02232 Eigenvalues --- 0.02331 0.02373 0.02491 0.02532 0.02590 Eigenvalues --- 0.02677 0.03558 0.06756 0.06822 0.07063 Eigenvalues --- 0.07147 0.12463 0.13068 0.13286 0.14480 Eigenvalues --- 0.14867 0.14948 0.15763 0.15974 0.15992 Eigenvalues --- 0.15998 0.16008 0.16018 0.16128 0.16202 Eigenvalues --- 0.17899 0.19611 0.20319 0.21161 0.21808 Eigenvalues --- 0.22254 0.22638 0.22983 0.23195 0.24074 Eigenvalues --- 0.25740 0.27286 0.30668 0.31278 0.31811 Eigenvalues --- 0.32466 0.32920 0.33262 0.34200 0.34296 Eigenvalues --- 0.34459 0.34529 0.34631 0.35092 0.35371 Eigenvalues --- 0.35400 0.35588 0.35595 0.35684 0.35860 Eigenvalues --- 0.36002 0.36338 0.42089 0.42619 0.42876 Eigenvalues --- 0.43546 0.45461 0.45690 0.46387 0.46662 Eigenvalues --- 0.47945 0.50269 0.892961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.50D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41265 0.41214 0.40646 0.40621 0.40594 D61 A39 A38 A51 A49 1 0.40569 -0.00727 0.00724 -0.00505 0.00503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.01404944D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.53616 -0.51615 -0.02002 Iteration 1 RMS(Cart)= 0.00018923 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64330 -0.00000 -0.00002 0.00001 -0.00001 2.64329 R2 2.62442 -0.00000 0.00002 -0.00002 0.00000 2.62443 R3 2.04801 -0.00000 0.00000 -0.00000 0.00000 2.04801 R4 2.79990 0.00000 0.00001 -0.00001 0.00001 2.79991 R5 2.64329 -0.00000 0.00002 -0.00001 0.00001 2.64330 R6 2.64417 -0.00000 0.00001 -0.00001 0.00000 2.64417 R7 2.65049 -0.00000 -0.00001 0.00000 -0.00000 2.65049 R8 2.62302 -0.00000 -0.00001 0.00000 -0.00000 2.62302 R9 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R10 2.64160 0.00000 0.00001 -0.00001 0.00000 2.64160 R11 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R12 2.64425 0.00000 -0.00001 0.00001 -0.00000 2.64424 R13 2.82721 -0.00000 -0.00002 0.00002 -0.00001 2.82720 R14 2.61513 0.00000 0.00001 -0.00001 0.00000 2.61513 R15 2.04560 0.00000 0.00000 -0.00000 0.00000 2.04560 R16 2.04766 -0.00000 -0.00000 0.00000 -0.00000 2.04766 R17 2.29897 -0.00000 0.00000 -0.00000 -0.00000 2.29897 R18 2.86558 0.00000 0.00000 0.00000 0.00000 2.86559 R19 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R20 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R21 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R22 2.63814 0.00000 -0.00001 0.00001 -0.00001 2.63813 R23 2.04998 0.00000 -0.00000 0.00000 -0.00000 2.04998 R24 2.63823 0.00000 0.00002 -0.00001 0.00001 2.63824 R25 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R26 2.62429 0.00000 -0.00001 0.00001 -0.00001 2.62428 R27 2.05004 0.00000 0.00000 -0.00000 0.00000 2.05004 R28 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R29 2.06272 0.00000 0.00000 0.00000 0.00000 2.06272 R30 2.06870 -0.00000 -0.00000 -0.00000 -0.00001 2.06869 R31 2.06278 0.00000 0.00001 0.00000 0.00001 2.06278 A1 2.11087 -0.00000 0.00001 -0.00000 0.00001 2.11088 A2 2.08628 0.00000 0.00000 -0.00001 -0.00001 2.08627 A3 2.08577 0.00000 -0.00001 0.00001 -0.00000 2.08576 A4 2.11163 0.00000 0.00004 -0.00003 0.00001 2.11164 A5 2.05669 0.00001 -0.00001 0.00000 -0.00001 2.05668 A6 2.11447 -0.00000 -0.00003 0.00002 -0.00000 2.11446 A7 2.11082 0.00000 0.00000 0.00000 0.00000 2.11083 A8 2.11112 0.00000 0.00001 -0.00001 0.00000 2.11112 A9 2.06097 0.00001 -0.00001 0.00000 -0.00001 2.06096 A10 2.11076 -0.00000 0.00001 -0.00000 0.00000 2.11077 A11 2.08497 0.00000 0.00001 -0.00000 0.00000 2.08497 A12 2.08727 0.00000 -0.00002 0.00001 -0.00001 2.08726 A13 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A14 2.07456 -0.00000 0.00001 -0.00001 -0.00000 2.07456 A15 2.10117 0.00000 -0.00001 0.00001 0.00000 2.10117 A16 2.06759 0.00000 -0.00001 0.00001 -0.00000 2.06759 A17 2.14315 -0.00000 -0.00001 0.00001 0.00000 2.14316 A18 2.07244 -0.00000 0.00002 -0.00002 0.00000 2.07244 A19 2.10764 0.00000 0.00001 -0.00001 0.00000 2.10765 A20 2.06551 -0.00000 0.00002 -0.00002 -0.00000 2.06551 A21 2.11001 0.00000 -0.00003 0.00002 -0.00000 2.11001 A22 2.11197 -0.00000 -0.00000 0.00000 0.00000 2.11197 A23 2.08263 0.00001 0.00002 -0.00001 0.00002 2.08265 A24 2.08836 -0.00000 -0.00002 0.00001 -0.00002 2.08834 A25 2.10655 0.00000 0.00001 -0.00001 0.00000 2.10655 A26 2.07633 -0.00000 -0.00001 0.00001 -0.00000 2.07633 A27 2.10030 0.00000 0.00000 0.00000 0.00000 2.10031 A28 1.93648 -0.00000 0.00001 -0.00001 0.00000 1.93648 A29 1.89701 -0.00000 -0.00001 0.00001 -0.00000 1.89701 A30 1.93661 -0.00000 0.00000 -0.00000 -0.00000 1.93661 A31 1.90936 0.00000 0.00000 -0.00000 0.00000 1.90936 A32 1.87480 0.00000 -0.00000 0.00000 0.00000 1.87480 A33 1.90935 0.00000 -0.00000 0.00000 0.00000 1.90935 A34 2.11650 -0.00000 -0.00000 -0.00000 -0.00000 2.11649 A35 2.08147 0.00000 -0.00001 0.00001 0.00000 2.08148 A36 2.08517 0.00000 0.00001 -0.00001 0.00000 2.08517 A37 2.05484 0.00000 -0.00001 0.00001 -0.00000 2.05483 A38 2.11417 -0.00000 0.00003 -0.00001 0.00002 2.11419 A39 2.11403 -0.00000 -0.00002 0.00000 -0.00002 2.11402 A40 2.11613 -0.00000 0.00001 -0.00001 0.00000 2.11613 A41 2.08514 -0.00000 -0.00002 0.00001 -0.00001 2.08513 A42 2.08191 0.00000 0.00001 -0.00000 0.00000 2.08192 A43 2.11127 -0.00001 -0.00000 0.00000 -0.00000 2.11127 A44 2.08610 0.00001 0.00002 0.00000 0.00002 2.08612 A45 2.08562 -0.00000 -0.00001 -0.00000 -0.00002 2.08560 A46 1.94438 0.00000 0.00000 -0.00000 0.00000 1.94438 A47 1.93726 -0.00000 0.00001 -0.00001 0.00000 1.93726 A48 1.94475 -0.00000 -0.00001 0.00000 -0.00001 1.94474 A49 1.87355 0.00000 0.00001 0.00000 0.00001 1.87356 A50 1.88708 -0.00000 -0.00001 -0.00000 -0.00002 1.88707 A51 1.87362 0.00000 -0.00000 0.00001 0.00000 1.87363 D1 -3.11943 -0.00028 -0.00001 0.00001 0.00000 -3.11942 D2 -0.00785 0.00024 -0.00000 -0.00000 -0.00001 -0.00786 D3 -0.00286 -0.00031 0.00006 -0.00004 0.00002 -0.00283 D4 3.10872 0.00021 0.00007 -0.00006 0.00001 3.10873 D5 -0.00317 -0.00010 0.00001 0.00000 0.00001 -0.00316 D6 3.12775 -0.00007 0.00007 -0.00006 0.00001 3.12776 D7 -3.11975 -0.00007 -0.00006 0.00006 -0.00000 -3.11975 D8 0.01117 -0.00004 -0.00000 -0.00000 -0.00001 0.01117 D9 2.30384 0.00137 0.00000 0.00000 -0.00000 2.30384 D10 -0.81207 0.00084 -0.00004 0.00007 0.00003 -0.81205 D11 -0.80674 0.00084 -0.00000 0.00001 0.00001 -0.80673 D12 2.36053 0.00031 -0.00005 0.00009 0.00004 2.36058 D13 0.01314 -0.00024 -0.00001 0.00001 -0.00000 0.01314 D14 3.13328 -0.00021 0.00006 -0.00003 0.00002 3.13330 D15 3.12467 0.00028 -0.00001 -0.00001 -0.00001 3.12465 D16 -0.03838 0.00031 0.00006 -0.00005 0.00001 -0.03837 D17 -3.12521 -0.00028 -0.00007 0.00007 0.00001 -3.12521 D18 -0.00430 -0.00031 0.00001 0.00001 0.00002 -0.00428 D19 -0.00858 0.00024 -0.00002 0.00000 -0.00002 -0.00861 D20 3.11233 0.00021 0.00005 -0.00006 -0.00001 3.11232 D21 3.12576 0.00028 0.00007 -0.00008 -0.00000 3.12575 D22 -0.03874 0.00031 0.00015 -0.00013 0.00002 -0.03871 D23 0.00913 -0.00024 0.00003 -0.00001 0.00002 0.00915 D24 3.12782 -0.00021 0.00010 -0.00005 0.00005 3.12787 D25 0.00364 -0.00010 -0.00000 0.00001 0.00000 0.00365 D26 3.13404 -0.00007 0.00003 -0.00003 -0.00000 3.13404 D27 -3.11724 -0.00007 -0.00008 0.00007 -0.00001 -3.11725 D28 0.01316 -0.00004 -0.00005 0.00003 -0.00002 0.01314 D29 0.00100 -0.00004 0.00002 -0.00001 0.00001 0.00101 D30 3.14114 0.00001 0.00006 -0.00004 0.00002 3.14116 D31 -3.12923 -0.00007 -0.00001 0.00003 0.00002 -3.12921 D32 0.01091 -0.00003 0.00003 -0.00000 0.00003 0.01094 D33 -0.00046 0.00004 -0.00001 0.00000 -0.00001 -0.00047 D34 -3.13542 0.00007 -0.00006 0.00003 -0.00002 -3.13544 D35 -3.14067 -0.00000 -0.00005 0.00003 -0.00001 -3.14068 D36 0.00756 0.00003 -0.00009 0.00006 -0.00003 0.00753 D37 3.14044 -0.00002 0.00002 -0.00003 -0.00001 3.14043 D38 -0.00097 -0.00002 0.00002 -0.00003 -0.00001 -0.00098 D39 -0.00260 0.00002 0.00006 -0.00007 -0.00001 -0.00261 D40 3.13917 0.00002 0.00006 -0.00006 -0.00001 3.13917 D41 -0.00472 0.00010 -0.00001 0.00000 -0.00001 -0.00473 D42 -3.12334 0.00007 -0.00009 0.00005 -0.00003 -3.12338 D43 3.13007 0.00007 0.00003 -0.00003 0.00001 3.13007 D44 0.01145 0.00003 -0.00004 0.00002 -0.00002 0.01143 D45 1.04249 -0.00000 -0.00008 0.00006 -0.00001 1.04247 D46 -3.14054 -0.00000 -0.00007 0.00006 -0.00001 -3.14055 D47 -1.04031 -0.00000 -0.00008 0.00007 -0.00001 -1.04032 D48 -2.09892 0.00000 -0.00008 0.00007 -0.00001 -2.09894 D49 0.00123 -0.00000 -0.00008 0.00006 -0.00001 0.00122 D50 2.10147 -0.00000 -0.00009 0.00007 -0.00001 2.10145 D51 0.00887 -0.00004 0.00000 -0.00001 -0.00001 0.00886 D52 -3.11460 -0.00000 0.00004 -0.00008 -0.00004 -3.11464 D53 -3.12203 -0.00007 -0.00006 0.00005 -0.00001 -3.12203 D54 0.03769 -0.00003 -0.00002 -0.00002 -0.00004 0.03765 D55 -0.00355 0.00004 -0.00002 0.00001 -0.00000 -0.00355 D56 3.14082 0.00007 -0.00003 0.00001 -0.00001 3.14081 D57 3.11992 -0.00000 -0.00005 0.00009 0.00003 3.11995 D58 -0.01890 0.00003 -0.00007 0.00009 0.00002 -0.01887 D59 -0.52303 -0.00002 0.00057 0.00012 0.00069 -0.52233 D60 1.56383 -0.00002 0.00059 0.00012 0.00071 1.56454 D61 -2.63216 -0.00002 0.00059 0.00012 0.00072 -2.63144 D62 2.63731 0.00002 0.00061 0.00005 0.00066 2.63796 D63 -1.55902 0.00002 0.00063 0.00004 0.00068 -1.55835 D64 0.52817 0.00002 0.00063 0.00005 0.00068 0.52885 D65 -0.00759 0.00010 0.00002 -0.00001 0.00001 -0.00758 D66 -3.12773 0.00007 -0.00005 0.00003 -0.00002 -3.12775 D67 3.13123 0.00007 0.00003 -0.00001 0.00002 3.13125 D68 0.01110 0.00004 -0.00004 0.00003 -0.00001 0.01109 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-3.631264D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3888 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4816 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3988 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3992 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4026 -DE/DX = 0.0 ! ! R8 R(4,5) 1.388 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0834 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3979 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3993 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4961 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3839 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0836 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2166 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.396 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3961 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5073 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3887 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0839 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0915 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.9439 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.535 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.5057 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9875 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.8395 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.1501 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9413 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.9583 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.0847 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9378 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.46 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.5916 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7453 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.8636 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.388 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.4643 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7936 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.742 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7591 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3449 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.8949 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.0068 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.3262 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.6542 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6964 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9651 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3385 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.952 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6907 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9596 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3982 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.418 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3978 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2663 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2597 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4712 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7334 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.133 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1252 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2451 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4698 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2849 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.967 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.5246 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.4971 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4046 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9966 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4261 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3465 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1218 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3507 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -178.7299 -DE/DX = -0.0003 ! ! D2 D(19,1,2,22) -0.4499 -DE/DX = 0.0002 ! ! D3 D(30,1,2,3) -0.1636 -DE/DX = -0.0003 ! ! D4 D(30,1,2,22) 178.1165 -DE/DX = 0.0002 ! ! D5 D(2,1,19,20) -0.1815 -DE/DX = -0.0001 ! ! D6 D(2,1,19,29) 179.207 -DE/DX = -0.0001 ! ! D7 D(30,1,19,20) -178.7483 -DE/DX = -0.0001 ! ! D8 D(30,1,19,29) 0.6402 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 132.0001 -DE/DX = 0.0014 ! ! D10 D(1,2,3,8) -46.5285 -DE/DX = 0.0008 ! ! D11 D(22,2,3,4) -46.2228 -DE/DX = 0.0008 ! ! D12 D(22,2,3,8) 135.2487 -DE/DX = 0.0003 ! ! D13 D(1,2,22,21) 0.7531 -DE/DX = -0.0002 ! ! D14 D(1,2,22,23) 179.5236 -DE/DX = -0.0002 ! ! D15 D(3,2,22,21) 179.0302 -DE/DX = 0.0003 ! ! D16 D(3,2,22,23) -2.1993 -DE/DX = 0.0003 ! ! D17 D(2,3,4,5) -179.0616 -DE/DX = -0.0003 ! ! D18 D(2,3,4,18) -0.2464 -DE/DX = -0.0003 ! ! D19 D(8,3,4,5) -0.4918 -DE/DX = 0.0002 ! ! D20 D(8,3,4,18) 178.3234 -DE/DX = 0.0002 ! ! D21 D(2,3,8,7) 179.0926 -DE/DX = 0.0003 ! ! D22 D(2,3,8,9) -2.2194 -DE/DX = 0.0003 ! ! D23 D(4,3,8,7) 0.5231 -DE/DX = -0.0002 ! ! D24 D(4,3,8,9) 179.2111 -DE/DX = -0.0002 ! ! D25 D(3,4,5,6) 0.2088 -DE/DX = -0.0001 ! ! D26 D(3,4,5,17) 179.5674 -DE/DX = -0.0001 ! ! D27 D(18,4,5,6) -178.6049 -DE/DX = -0.0001 ! ! D28 D(18,4,5,17) 0.7538 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0572 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9743 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.2917 -DE/DX = -0.0001 ! ! D32 D(17,5,6,11) 0.6254 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0263 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.6463 -DE/DX = 0.0001 ! ! D35 D(11,6,7,8) -179.9469 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.4332 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) 179.9339 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0556 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.1492 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.8613 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.2706 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) -178.9543 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) 179.3396 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) 0.6558 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.7301 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9397 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6052 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.2595 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0707 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.4052 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.5082 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.4534 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -178.879 -DE/DX = -0.0001 ! ! D54 D(29,19,20,25) 2.1594 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.2033 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.9557 -DE/DX = 0.0001 ! ! D57 D(25,20,21,22) 178.7584 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.0826 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -29.9672 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 89.6008 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -150.8116 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 151.1065 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.3255 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 30.2621 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.4347 -DE/DX = 0.0001 ! ! D66 D(20,21,22,23) -179.2055 -DE/DX = 0.0001 ! ! D67 D(24,21,22,2) 179.4065 -DE/DX = 0.0001 ! ! D68 D(24,21,22,23) 0.6357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03827388 RMS(Int)= 0.01316048 Iteration 2 RMS(Cart)= 0.00204529 RMS(Int)= 0.01314520 Iteration 3 RMS(Cart)= 0.00001908 RMS(Int)= 0.01314520 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.01314520 Iteration 1 RMS(Cart)= 0.02380530 RMS(Int)= 0.00776853 Iteration 2 RMS(Cart)= 0.01411206 RMS(Int)= 0.00865620 Iteration 3 RMS(Cart)= 0.00835213 RMS(Int)= 0.00986205 Iteration 4 RMS(Cart)= 0.00493904 RMS(Int)= 0.01073511 Iteration 5 RMS(Cart)= 0.00291947 RMS(Int)= 0.01129331 Iteration 6 RMS(Cart)= 0.00172529 RMS(Int)= 0.01163560 Iteration 7 RMS(Cart)= 0.00101944 RMS(Int)= 0.01184177 Iteration 8 RMS(Cart)= 0.00060232 RMS(Int)= 0.01196487 Iteration 9 RMS(Cart)= 0.00035585 RMS(Int)= 0.01203803 Iteration 10 RMS(Cart)= 0.00021023 RMS(Int)= 0.01208141 Iteration 11 RMS(Cart)= 0.00012420 RMS(Int)= 0.01210708 Iteration 12 RMS(Cart)= 0.00007337 RMS(Int)= 0.01212227 Iteration 13 RMS(Cart)= 0.00004335 RMS(Int)= 0.01213125 Iteration 14 RMS(Cart)= 0.00002561 RMS(Int)= 0.01213655 Iteration 15 RMS(Cart)= 0.00001513 RMS(Int)= 0.01213969 Iteration 16 RMS(Cart)= 0.00000894 RMS(Int)= 0.01214154 Iteration 17 RMS(Cart)= 0.00000528 RMS(Int)= 0.01214264 Iteration 18 RMS(Cart)= 0.00000312 RMS(Int)= 0.01214328 Iteration 19 RMS(Cart)= 0.00000184 RMS(Int)= 0.01214366 Iteration 20 RMS(Cart)= 0.00000109 RMS(Int)= 0.01214389 Iteration 21 RMS(Cart)= 0.00000064 RMS(Int)= 0.01214402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533063 -1.221202 0.733553 2 6 0 0.054699 -0.083314 1.297817 3 6 0 1.341532 -0.171520 2.026922 4 6 0 2.284869 0.859597 1.949000 5 6 0 3.477407 0.791531 2.656125 6 6 0 3.760125 -0.304436 3.476423 7 6 0 2.810370 -1.327589 3.572971 8 6 0 1.621907 -1.259117 2.867224 9 1 0 0.887713 -2.048695 2.976255 10 1 0 3.023979 -2.167499 4.221634 11 6 0 5.029690 -0.424826 4.258816 12 8 0 5.234190 -1.394009 4.965245 13 6 0 6.061775 0.681986 4.159010 14 1 0 5.643302 1.637430 4.486306 15 1 0 6.910720 0.424853 4.788688 16 1 0 6.400327 0.809148 3.127298 17 1 0 4.190288 1.600506 2.557688 18 1 0 2.090735 1.711737 1.308611 19 6 0 -1.751061 -1.142266 0.070753 20 6 0 -2.440427 0.067084 -0.036014 21 6 0 -1.862226 1.198259 0.543775 22 6 0 -0.641594 1.126241 1.202274 23 1 0 -0.229816 2.017622 1.661860 24 1 0 -2.378440 2.150750 0.485949 25 6 0 -3.778581 0.142689 -0.725946 26 1 0 -3.862530 -0.606292 -1.516037 27 1 0 -4.595338 -0.035821 -0.018699 28 1 0 -3.942350 1.125936 -1.171239 29 1 0 -2.170714 -2.037644 -0.376347 30 1 0 -0.017182 -2.172824 0.790330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399517 0.000000 3 C 2.507737 1.481659 0.000000 4 C 3.707800 2.507345 1.399700 0.000000 5 C 4.881726 3.784875 2.425969 1.388094 0.000000 6 C 5.176414 4.304114 2.822820 2.421647 1.397842 7 C 4.387728 3.783948 2.425747 2.774385 2.403375 8 C 3.032801 2.510316 1.402706 2.402416 2.773554 9 H 2.780838 2.715471 2.151969 3.386069 3.856926 10 H 5.070969 4.659308 3.410472 3.856741 3.378205 11 C 6.633696 5.799541 4.318336 3.810385 2.541206 12 O 7.155298 6.480360 5.028022 4.782778 3.632480 13 C 7.671231 6.697542 5.249283 4.379578 2.991592 14 H 7.771900 6.660323 5.275045 4.280423 2.959090 15 H 8.635017 7.710346 6.244907 5.445303 4.058315 16 H 7.610797 6.664119 5.269150 4.281112 2.960705 17 H 5.796512 4.639571 3.396645 2.133088 1.082742 18 H 3.977077 2.714363 2.150333 1.083480 2.141362 19 C 1.388903 2.426487 3.785905 4.880984 6.144965 20 C 2.426921 2.833263 4.314608 5.186211 6.541650 21 C 2.767034 2.426027 3.786830 4.391782 5.756659 22 C 2.396240 1.398919 2.509385 3.031977 4.380854 23 H 3.382853 2.151141 2.719328 2.783363 4.029313 24 H 3.851854 3.401520 4.648196 5.055102 6.391251 25 C 3.811000 4.340591 5.821732 6.665937 8.031734 26 H 4.064986 4.851388 6.310613 7.207345 8.557775 27 H 4.298033 4.833044 6.280876 7.211856 8.544496 28 H 4.556371 4.851281 6.311183 6.970300 8.355437 29 H 2.140176 3.402160 4.646933 5.801160 7.007237 30 H 1.083948 2.151456 2.716704 3.979640 4.947802 6 7 8 9 10 6 C 0.000000 7 C 1.399356 0.000000 8 C 2.419611 1.383912 0.000000 9 H 3.397552 2.138381 1.083680 0.000000 10 H 2.137347 1.082516 2.150672 2.475624 0.000000 11 C 1.496138 2.492137 3.774329 4.630107 2.657286 12 O 2.361489 2.796022 4.179531 4.824578 2.456884 13 C 2.595486 3.866972 5.014881 5.968790 4.165537 14 H 2.887398 4.201312 5.213735 6.203499 4.626920 15 H 3.490007 4.621892 5.873613 6.758696 4.706230 16 H 2.886628 4.201435 5.213315 6.211199 4.632248 17 H 2.158221 3.392449 3.856143 4.939521 4.280987 18 H 3.398709 3.857810 3.387484 4.285924 4.940153 19 C 6.532512 5.753827 4.383014 4.028235 6.409517 20 C 7.135971 6.522327 5.166251 4.962539 7.278780 21 C 6.516850 6.114661 4.855542 4.901207 6.980685 22 C 5.156910 4.853611 3.685841 3.945377 5.779418 23 H 4.960264 4.907699 3.952062 4.417175 5.886837 24 H 7.256229 6.967948 5.770653 5.874071 7.860581 25 C 8.642448 8.003541 6.636354 6.346869 8.722977 26 H 9.117052 8.422936 7.051113 6.695223 9.098473 27 H 9.061004 8.331462 6.962696 6.563936 8.976550 28 H 9.109053 8.609677 7.277266 7.114034 9.405292 29 H 7.281668 6.396286 5.050824 4.538064 6.938524 30 H 4.997401 4.056176 2.799100 2.369074 4.585033 11 12 13 14 15 11 C 0.000000 12 O 1.216625 0.000000 13 C 1.516640 2.375852 0.000000 14 H 2.163602 3.096188 1.093213 0.000000 15 H 2.130960 2.479957 1.087805 1.779923 0.000000 16 H 2.163717 3.097067 1.093259 1.762396 1.780000 17 H 2.774960 3.981606 2.628759 2.414991 3.709484 18 H 4.680392 5.735673 4.995430 4.766970 6.082702 19 C 8.002073 8.533063 9.004563 9.049886 9.987053 20 C 8.630769 9.276159 9.500724 9.394894 10.528518 21 C 7.995901 8.753763 8.725036 8.489368 9.776606 22 C 6.626592 7.418655 7.339946 7.109578 8.389979 23 H 6.353907 7.239263 6.899551 6.528059 7.956206 24 H 8.703362 9.517434 9.321260 8.978570 10.381752 25 C 10.136842 10.769453 10.999374 10.870773 12.031290 26 H 10.604406 11.197223 11.504679 11.463998 12.525004 27 H 10.539906 11.104233 11.469201 11.310376 12.478484 28 H 10.601314 11.323225 11.344213 11.142449 12.401668 29 H 8.713881 9.153112 9.784668 9.910116 10.733774 30 H 6.368423 6.753767 7.513433 7.760113 8.410150 16 17 18 19 20 16 H 0.000000 17 H 2.415569 0.000000 18 H 4.763913 2.445545 0.000000 19 C 8.921637 7.000519 4.943382 0.000000 20 C 9.418923 7.283203 5.004430 1.396121 0.000000 21 C 8.665782 6.391445 4.058883 2.390432 1.396434 22 C 7.307182 5.040750 2.796379 2.767197 2.427132 23 H 6.896862 4.529217 2.367130 3.851065 3.402084 24 H 9.265170 6.909635 4.565417 3.377862 2.148942 25 C 10.904211 8.741301 6.407043 2.529165 1.507441 26 H 11.352984 9.290482 6.985216 2.695082 2.160157 27 H 11.468039 9.300675 7.036994 3.053217 2.157437 28 H 11.204853 8.959347 6.549117 3.389547 2.160018 29 H 9.687233 7.893480 5.920885 1.085222 2.149058 30 H 7.452382 5.921518 4.449915 2.141536 3.401786 21 22 23 24 25 21 C 0.000000 22 C 1.388794 0.000000 23 H 2.141549 1.084132 0.000000 24 H 1.084924 2.139948 2.452973 0.000000 25 C 2.529592 3.811311 4.670195 2.731554 0.000000 26 H 3.391230 4.556897 5.493684 3.716416 1.091909 27 H 3.051104 4.298053 5.108688 3.154425 1.095060 28 H 2.696928 4.065532 4.754415 2.498465 1.091732 29 H 3.378291 3.852326 4.936249 4.281278 2.731540 30 H 3.850867 3.382812 4.285396 4.935735 4.669991 26 27 28 29 30 26 H 0.000000 27 H 1.761949 0.000000 28 H 1.768013 1.761937 0.000000 29 H 2.491968 3.164492 3.711978 0.000000 30 H 4.749742 5.116720 5.489673 2.452979 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2307253 0.2021251 0.1890806 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.5863493715 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.12D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.77D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.014091 -0.003871 -0.029936 Rot= 1.000000 -0.000788 0.000065 -0.000096 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) = -655.458891625 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0043 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 0.000044986 0.000625816 -0.001403412 2 6 -0.000873540 -0.002469475 0.003430691 3 6 -0.002423147 0.003377814 0.002429982 4 6 0.001139814 -0.000836918 -0.000739727 5 6 -0.000381316 0.000310818 -0.000337423 6 6 0.000287263 -0.000039746 0.000221627 7 6 -0.000297776 0.000054661 -0.000184451 8 6 0.001202172 -0.001344365 -0.001472140 9 1 0.000421879 0.000100612 0.000215842 10 1 -0.000060942 0.000057976 0.000044510 11 6 -0.000150425 0.000036033 -0.000097751 12 8 0.000050879 0.000008077 0.000007042 13 6 -0.000049693 -0.000005103 -0.000054271 14 1 0.000034952 -0.000064370 -0.000023204 15 1 -0.000012240 -0.000007146 -0.000002890 16 1 -0.000040315 -0.000010896 0.000090825 17 1 -0.000121015 -0.000081545 0.000102128 18 1 0.000515628 -0.000262912 -0.000110078 19 6 0.000381799 -0.000389471 0.000253274 20 6 -0.000105837 0.000164705 0.000050911 21 6 0.000175570 -0.000148154 0.000086001 22 6 0.000752436 0.000667567 -0.001964441 23 1 -0.000451683 -0.000210638 -0.000268340 24 1 -0.000015740 -0.000092454 0.000072211 25 6 -0.000079710 -0.000027384 -0.000045424 26 1 0.000030207 0.000175980 0.000179729 27 1 0.000157780 0.000034741 -0.000141043 28 1 -0.000016970 -0.000115161 0.000030532 29 1 0.000038827 0.000246815 0.000175630 30 1 -0.000153842 0.000244125 -0.000546342 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430691 RMS 0.000814581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001221717 RMS 0.000318232 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00005 0.00142 0.00423 0.01361 0.01673 Eigenvalues --- 0.01729 0.01790 0.01933 0.01984 0.02079 Eigenvalues --- 0.02145 0.02158 0.02192 0.02204 0.02232 Eigenvalues --- 0.02331 0.02374 0.02491 0.02535 0.02591 Eigenvalues --- 0.02678 0.03558 0.06756 0.06823 0.07063 Eigenvalues --- 0.07146 0.12465 0.13064 0.13291 0.14480 Eigenvalues --- 0.14864 0.14947 0.15763 0.15974 0.15992 Eigenvalues --- 0.15998 0.16007 0.16018 0.16129 0.16199 Eigenvalues --- 0.17911 0.19597 0.20315 0.21150 0.21799 Eigenvalues --- 0.22250 0.22632 0.22980 0.23194 0.24069 Eigenvalues --- 0.25739 0.27286 0.30668 0.31281 0.31815 Eigenvalues --- 0.32471 0.32920 0.33267 0.34200 0.34296 Eigenvalues --- 0.34459 0.34529 0.34631 0.35092 0.35371 Eigenvalues --- 0.35400 0.35588 0.35595 0.35684 0.35860 Eigenvalues --- 0.36002 0.36339 0.42090 0.42619 0.42874 Eigenvalues --- 0.43547 0.45461 0.45689 0.46387 0.46660 Eigenvalues --- 0.47945 0.50263 0.892961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.34229698D-04 EMin= 5.49678648D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03810925 RMS(Int)= 0.00042834 Iteration 2 RMS(Cart)= 0.00082941 RMS(Int)= 0.00007278 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007278 Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000884 Iteration 4 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000962 Iteration 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.00001012 Iteration 6 RMS(Cart)= 0.00000154 RMS(Int)= 0.00001043 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64470 0.00011 0.00000 0.00069 0.00072 2.64542 R2 2.62465 -0.00049 0.00000 -0.00147 -0.00147 2.62318 R3 2.04836 -0.00032 0.00000 -0.00093 -0.00093 2.04743 R4 2.79993 0.00007 0.00000 -0.00213 -0.00213 2.79780 R5 2.64357 0.00042 0.00000 0.00179 0.00182 2.64539 R6 2.64505 0.00036 0.00000 0.00127 0.00130 2.64635 R7 2.65073 0.00050 0.00000 0.00180 0.00183 2.65256 R8 2.62312 -0.00043 0.00000 -0.00126 -0.00126 2.62185 R9 2.04748 -0.00023 0.00000 -0.00076 -0.00076 2.04672 R10 2.64154 -0.00003 0.00000 0.00009 0.00005 2.64159 R11 2.04609 -0.00015 0.00000 -0.00038 -0.00038 2.04571 R12 2.64440 -0.00015 0.00000 -0.00014 -0.00017 2.64423 R13 2.82729 -0.00018 0.00000 -0.00124 -0.00124 2.82605 R14 2.61521 -0.00033 0.00000 -0.00114 -0.00114 2.61408 R15 2.04566 -0.00003 0.00000 -0.00005 -0.00005 2.04561 R16 2.04786 -0.00034 0.00000 -0.00092 -0.00092 2.04694 R17 2.29909 0.00001 0.00000 0.00009 0.00009 2.29918 R18 2.86603 -0.00011 0.00000 -0.00029 -0.00029 2.86575 R19 2.06587 -0.00008 0.00000 -0.00021 -0.00021 2.06566 R20 2.05565 -0.00001 0.00000 -0.00001 -0.00001 2.05564 R21 2.06596 -0.00010 0.00000 -0.00030 -0.00030 2.06566 R22 2.63829 -0.00012 0.00000 -0.00009 -0.00012 2.63817 R23 2.05077 -0.00029 0.00000 -0.00081 -0.00081 2.04996 R24 2.63888 -0.00043 0.00000 -0.00068 -0.00070 2.63817 R25 2.84865 -0.00009 0.00000 -0.00072 -0.00072 2.84793 R26 2.62444 -0.00033 0.00000 -0.00114 -0.00114 2.62330 R27 2.05021 -0.00008 0.00000 -0.00018 -0.00018 2.05003 R28 2.04871 -0.00046 0.00000 -0.00127 -0.00127 2.04744 R29 2.06341 -0.00025 0.00000 -0.00062 -0.00062 2.06279 R30 2.06936 -0.00021 0.00000 -0.00072 -0.00072 2.06865 R31 2.06307 -0.00011 0.00000 -0.00029 -0.00029 2.06278 A1 2.11121 0.00036 0.00000 0.00239 0.00243 2.11364 A2 2.08611 0.00011 0.00000 0.00175 0.00173 2.08784 A3 2.08548 -0.00047 0.00000 -0.00424 -0.00426 2.08122 A4 2.11151 0.00069 0.00000 0.00373 0.00337 2.11488 A5 2.05604 -0.00069 0.00000 -0.00386 -0.00412 2.05192 A6 2.11457 0.00005 0.00000 0.00217 0.00181 2.11638 A7 2.11074 0.00054 0.00000 0.00357 0.00317 2.11391 A8 2.11127 0.00012 0.00000 0.00227 0.00188 2.11315 A9 2.05988 -0.00061 0.00000 -0.00348 -0.00377 2.05612 A10 2.11125 0.00032 0.00000 0.00211 0.00215 2.11340 A11 2.08464 0.00017 0.00000 0.00235 0.00233 2.08696 A12 2.08701 -0.00049 0.00000 -0.00454 -0.00456 2.08245 A13 2.10732 0.00009 0.00000 0.00089 0.00086 2.10818 A14 2.07453 -0.00002 0.00000 -0.00066 -0.00065 2.07387 A15 2.10132 -0.00008 0.00000 -0.00025 -0.00024 2.10108 A16 2.06744 -0.00015 0.00000 -0.00171 -0.00176 2.06568 A17 2.14313 0.00013 0.00000 0.00106 0.00108 2.14421 A18 2.07260 0.00002 0.00000 0.00068 0.00070 2.07330 A19 2.10772 0.00016 0.00000 0.00094 0.00092 2.10864 A20 2.06543 -0.00006 0.00000 -0.00004 -0.00003 2.06540 A21 2.10997 -0.00010 0.00000 -0.00088 -0.00088 2.10909 A22 2.11240 0.00021 0.00000 0.00192 0.00195 2.11435 A23 2.08264 0.00025 0.00000 0.00252 0.00248 2.08512 A24 2.08801 -0.00046 0.00000 -0.00459 -0.00462 2.08339 A25 2.10642 0.00006 0.00000 0.00030 0.00030 2.10672 A26 2.07638 -0.00001 0.00000 -0.00014 -0.00014 2.07623 A27 2.10039 -0.00005 0.00000 -0.00015 -0.00015 2.10023 A28 1.93651 0.00001 0.00000 0.00006 0.00006 1.93657 A29 1.89704 -0.00002 0.00000 -0.00007 -0.00007 1.89697 A30 1.93662 -0.00001 0.00000 -0.00002 -0.00002 1.93660 A31 1.90925 0.00000 0.00000 0.00003 0.00003 1.90928 A32 1.87488 -0.00000 0.00000 -0.00002 -0.00002 1.87486 A33 1.90931 0.00001 0.00000 0.00002 0.00002 1.90933 A34 2.11617 0.00011 0.00000 0.00074 0.00071 2.11688 A35 2.08154 -0.00001 0.00000 -0.00045 -0.00044 2.08110 A36 2.08546 -0.00010 0.00000 -0.00031 -0.00030 2.08516 A37 2.05497 -0.00015 0.00000 -0.00150 -0.00155 2.05342 A38 2.11387 0.00013 0.00000 0.00110 0.00112 2.11499 A39 2.11409 0.00002 0.00000 0.00050 0.00052 2.11461 A40 2.11622 0.00012 0.00000 0.00059 0.00058 2.11679 A41 2.08521 -0.00007 0.00000 -0.00020 -0.00019 2.08502 A42 2.08173 -0.00004 0.00000 -0.00038 -0.00038 2.08135 A43 2.11144 0.00028 0.00000 0.00222 0.00225 2.11369 A44 2.08622 0.00020 0.00000 0.00235 0.00232 2.08854 A45 2.08541 -0.00048 0.00000 -0.00471 -0.00475 2.08066 A46 1.94445 -0.00003 0.00000 -0.00003 -0.00003 1.94442 A47 1.93727 -0.00000 0.00000 -0.00017 -0.00017 1.93710 A48 1.94444 0.00006 0.00000 0.00027 0.00027 1.94471 A49 1.87357 0.00000 0.00000 -0.00005 -0.00005 1.87352 A50 1.88715 -0.00002 0.00000 -0.00015 -0.00015 1.88701 A51 1.87377 -0.00002 0.00000 0.00013 0.00013 1.87390 D1 3.12140 0.00040 0.00000 0.02125 0.02121 -3.14057 D2 0.02871 -0.00070 0.00000 -0.02557 -0.02552 0.00320 D3 -0.05036 0.00040 0.00000 0.01764 0.01760 -0.03276 D4 3.14013 -0.00070 0.00000 -0.02917 -0.02912 3.11101 D5 -0.01893 0.00029 0.00000 0.01135 0.01137 -0.00757 D6 3.11710 0.00021 0.00000 0.00708 0.00709 3.12418 D7 -3.13036 0.00029 0.00000 0.01485 0.01486 -3.11550 D8 0.00567 0.00021 0.00000 0.01058 0.01058 0.01624 D9 2.51327 -0.00115 0.00000 0.00000 -0.00000 2.51327 D10 -0.68394 0.00010 0.00000 0.05068 0.05075 -0.63320 D11 -0.67887 -0.00002 0.00000 0.04823 0.04829 -0.63058 D12 2.40710 0.00122 0.00000 0.09891 0.09904 2.50614 D13 -0.02344 0.00070 0.00000 0.02475 0.02469 0.00125 D14 3.10186 0.00047 0.00000 0.01480 0.01472 3.11657 D15 -3.11604 -0.00042 0.00000 -0.02220 -0.02213 -3.13816 D16 0.00926 -0.00065 0.00000 -0.03215 -0.03210 -0.02284 D17 3.11556 0.00050 0.00000 0.02321 0.02317 3.13872 D18 -0.05177 0.00049 0.00000 0.01954 0.01949 -0.03227 D19 0.02799 -0.00073 0.00000 -0.02619 -0.02614 0.00185 D20 -3.13933 -0.00074 0.00000 -0.02986 -0.02981 3.11404 D21 -3.11513 -0.00051 0.00000 -0.02371 -0.02364 -3.13878 D22 0.00874 -0.00073 0.00000 -0.03352 -0.03347 -0.02474 D23 -0.02759 0.00073 0.00000 0.02574 0.02568 -0.00190 D24 3.09629 0.00051 0.00000 0.01593 0.01585 3.11214 D25 -0.01189 0.00030 0.00000 0.01121 0.01122 -0.00067 D26 3.12351 0.00022 0.00000 0.00727 0.00728 3.13080 D27 -3.12772 0.00030 0.00000 0.01478 0.01478 -3.11293 D28 0.00769 0.00022 0.00000 0.01084 0.01084 0.01853 D29 -0.00536 0.00013 0.00000 0.00485 0.00485 -0.00052 D30 -3.14121 -0.00001 0.00000 -0.00008 -0.00008 -3.14129 D31 -3.14067 0.00021 0.00000 0.00884 0.00885 -3.13182 D32 0.00667 0.00007 0.00000 0.00392 0.00392 0.01059 D33 0.00579 -0.00013 0.00000 -0.00532 -0.00532 0.00047 D34 -3.12398 -0.00016 0.00000 -0.00689 -0.00690 -3.13087 D35 -3.14132 0.00001 0.00000 -0.00059 -0.00059 3.14128 D36 0.01211 -0.00003 0.00000 -0.00216 -0.00217 0.00994 D37 3.13682 0.00008 0.00000 0.00249 0.00249 3.13931 D38 -0.00459 0.00007 0.00000 0.00242 0.00242 -0.00217 D39 0.00099 -0.00006 0.00000 -0.00245 -0.00245 -0.00146 D40 -3.14042 -0.00007 0.00000 -0.00252 -0.00252 3.14025 D41 0.01102 -0.00031 0.00000 -0.01025 -0.01025 0.00077 D42 -3.11280 -0.00009 0.00000 -0.00048 -0.00050 -3.11330 D43 3.14048 -0.00027 0.00000 -0.00863 -0.00863 3.13185 D44 0.01666 -0.00006 0.00000 0.00114 0.00112 0.01778 D45 1.04257 0.00001 0.00000 -0.00003 -0.00003 1.04255 D46 -3.14055 0.00001 0.00000 0.00000 0.00000 -3.14055 D47 -1.04035 0.00001 0.00000 -0.00002 -0.00002 -1.04037 D48 -2.09884 -0.00000 0.00000 -0.00010 -0.00010 -2.09894 D49 0.00122 -0.00000 0.00000 -0.00007 -0.00007 0.00115 D50 2.10142 -0.00000 0.00000 -0.00009 -0.00009 2.10133 D51 0.00286 0.00012 0.00000 0.00428 0.00428 0.00714 D52 -3.11453 0.00000 0.00000 -0.00061 -0.00061 -3.11514 D53 -3.13316 0.00019 0.00000 0.00856 0.00857 -3.12458 D54 0.03264 0.00008 0.00000 0.00368 0.00368 0.03632 D55 0.00244 -0.00012 0.00000 -0.00512 -0.00512 -0.00268 D56 -3.13124 -0.00014 0.00000 -0.00635 -0.00636 -3.13760 D57 3.11983 -0.00000 0.00000 -0.00022 -0.00022 3.11960 D58 -0.01385 -0.00002 0.00000 -0.00145 -0.00146 -0.01531 D59 -0.52551 0.00006 0.00000 0.00121 0.00121 -0.52430 D60 1.56143 0.00005 0.00000 0.00101 0.00101 1.56244 D61 -2.63457 0.00006 0.00000 0.00123 0.00124 -2.63333 D62 2.64111 -0.00006 0.00000 -0.00382 -0.00382 2.63729 D63 -1.55513 -0.00007 0.00000 -0.00402 -0.00402 -1.55916 D64 0.53205 -0.00005 0.00000 -0.00379 -0.00380 0.52825 D65 0.00822 -0.00029 0.00000 -0.00969 -0.00969 -0.00147 D66 -3.11708 -0.00007 0.00000 0.00019 0.00017 -3.11691 D67 -3.14127 -0.00027 0.00000 -0.00846 -0.00846 3.13346 D68 0.01661 -0.00005 0.00000 0.00142 0.00141 0.01802 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.126827 0.001800 NO RMS Displacement 0.038118 0.001200 NO Predicted change in Energy=-2.229469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557658 -1.220739 0.785576 2 6 0 0.028207 -0.080141 1.347276 3 6 0 1.314494 -0.159157 2.076104 4 6 0 2.255862 0.874598 1.996948 5 6 0 3.459636 0.801433 2.682896 6 6 0 3.765748 -0.309255 3.474547 7 6 0 2.827994 -1.344417 3.558256 8 6 0 1.628014 -1.270596 2.874044 9 1 0 0.907830 -2.073187 2.976482 10 1 0 3.060959 -2.199811 4.179398 11 6 0 5.048155 -0.436025 4.233378 12 8 0 5.273295 -1.419794 4.912942 13 6 0 6.067929 0.682815 4.143971 14 1 0 5.645864 1.625937 4.500699 15 1 0 6.929217 0.418953 4.753776 16 1 0 6.388627 0.837902 3.110543 17 1 0 4.165088 1.616994 2.587540 18 1 0 2.054601 1.733947 1.369196 19 6 0 -1.763129 -1.144751 0.101500 20 6 0 -2.439155 0.068043 -0.043745 21 6 0 -1.855833 1.206088 0.516235 22 6 0 -0.647908 1.136363 1.196772 23 1 0 -0.236860 2.036468 1.638059 24 1 0 -2.357868 2.163331 0.424044 25 6 0 -3.764332 0.142027 -0.757655 26 1 0 -3.843170 -0.623595 -1.531707 27 1 0 -4.594302 -0.011880 -0.060669 28 1 0 -3.910091 1.116324 -1.227805 29 1 0 -2.181854 -2.044867 -0.335800 30 1 0 -0.049052 -2.174692 0.857443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399896 0.000000 3 C 2.509457 1.480530 0.000000 4 C 3.711301 2.509193 1.400389 0.000000 5 C 4.881358 3.786259 2.427460 1.387425 0.000000 6 C 5.172350 4.306621 2.826096 2.421685 1.397871 7 C 4.377864 3.784922 2.427406 2.772912 2.402061 8 C 3.023466 2.511491 1.403674 2.401114 2.772126 9 H 2.770269 2.720345 2.153965 3.386164 3.855041 10 H 5.056778 4.659560 3.411489 3.855289 3.377266 11 C 6.627840 5.801390 4.320962 3.810020 2.541395 12 O 7.146663 6.482252 5.030801 4.782484 3.632673 13 C 7.668164 6.699392 5.251680 4.379308 2.991990 14 H 7.771061 6.664296 5.275034 4.280816 2.960373 15 H 8.630672 7.712151 6.247340 5.444993 4.058673 16 H 7.608834 6.663847 5.273615 4.280325 2.960270 17 H 5.796907 4.640292 3.397376 2.131923 1.082541 18 H 3.986813 2.719865 2.152050 1.083079 2.137642 19 C 1.388126 2.427805 3.787112 4.880859 6.142354 20 C 2.426677 2.836331 4.316858 5.182485 6.539738 21 C 2.765373 2.427884 3.787883 4.382743 5.754336 22 C 2.394401 1.399880 2.510501 3.023356 4.380943 23 H 3.382165 2.152870 2.723849 2.773519 4.034982 24 H 3.850115 3.402775 4.648602 5.041961 6.387530 25 C 3.810702 4.343207 5.823691 6.660874 8.028569 26 H 4.064600 4.855043 6.311379 7.203762 8.551290 27 H 4.297902 4.832655 6.285011 7.207245 8.547195 28 H 4.555697 4.855179 6.311811 6.962503 8.348989 29 H 2.138851 3.402538 4.647325 5.801579 7.002882 30 H 1.083453 2.152451 2.721539 3.988642 4.949797 6 7 8 9 10 6 C 0.000000 7 C 1.399267 0.000000 8 C 2.419646 1.383311 0.000000 9 H 3.395175 2.134619 1.083194 0.000000 10 H 2.137228 1.082492 2.149586 2.469616 0.000000 11 C 1.495482 2.492003 3.773813 4.626270 2.657593 12 O 2.361139 2.796489 4.179406 4.820174 2.457833 13 C 2.594681 3.866511 5.014118 5.965333 4.165652 14 H 2.886657 4.201379 5.213351 6.201267 4.628316 15 H 3.489162 4.621555 5.872880 6.754749 4.706512 16 H 2.885821 4.200127 5.212018 6.207378 4.630715 17 H 2.157936 3.391174 3.854479 4.937452 4.280317 18 H 3.396351 3.855703 3.387303 4.288673 4.938060 19 C 6.530236 5.750430 4.382087 4.032559 6.404235 20 C 7.142937 6.535466 5.181439 4.990886 7.295845 21 C 6.530700 6.139805 4.881641 4.944117 7.013826 22 C 5.172854 4.879833 3.713019 3.986088 5.812211 23 H 4.989586 4.950846 3.992755 4.471125 5.939703 24 H 7.274471 7.001482 5.803587 5.926872 7.905908 25 C 8.649699 8.018439 6.652980 6.378091 8.743186 26 H 9.113563 8.422099 7.054298 6.707987 9.097702 27 H 9.081664 8.364374 6.993863 6.614131 9.020434 28 H 9.113885 8.623423 7.293364 7.145724 9.424974 29 H 7.273587 6.383798 5.041596 4.529698 6.920846 30 H 4.988165 4.032511 2.774278 2.327284 4.550625 11 12 13 14 15 11 C 0.000000 12 O 1.216674 0.000000 13 C 1.516488 2.375653 0.000000 14 H 2.163424 3.096002 1.093103 0.000000 15 H 2.130773 2.479598 1.087797 1.779847 0.000000 16 H 2.163449 3.096741 1.093103 1.762166 1.779879 17 H 2.775514 3.982173 2.629824 2.419288 3.710564 18 H 4.676931 5.732731 4.991098 4.766041 6.078361 19 C 7.998019 8.528592 9.000391 9.051123 9.982270 20 C 8.637574 9.287857 9.501863 9.404602 10.531180 21 C 8.011164 8.777856 8.730424 8.504569 9.785369 22 C 6.643682 7.443420 7.348071 7.125108 8.401177 23 H 6.385945 7.282336 6.918261 6.555126 7.979769 24 H 8.724498 9.551107 9.328658 8.998202 10.394200 25 C 10.144185 10.783026 10.999625 10.881363 12.033476 26 H 10.598446 11.192738 11.495648 11.467000 12.515532 27 H 10.563888 11.139501 11.482368 11.329144 12.496239 28 H 10.605871 11.334692 11.340406 11.153104 12.399848 29 H 8.702804 9.138887 9.775864 9.906548 10.723144 30 H 6.356212 6.733819 7.508933 7.755653 8.402657 16 17 18 19 20 16 H 0.000000 17 H 2.413429 0.000000 18 H 4.755940 2.439713 0.000000 19 C 8.912709 6.996527 4.946616 0.000000 20 C 9.405953 7.275915 4.996547 1.396058 0.000000 21 C 8.650845 6.380489 4.037038 2.388942 1.396061 22 C 7.298247 5.032909 2.773155 2.765289 2.426676 23 H 6.892158 4.522678 2.326929 3.848463 3.399010 24 H 9.245281 6.894067 4.532943 3.376560 2.148409 25 C 10.887138 8.731641 6.396693 2.529577 1.507062 26 H 11.330319 9.280121 6.982617 2.695467 2.159549 27 H 11.463134 9.294792 7.021420 3.053725 2.156695 28 H 11.178657 8.945169 6.534785 3.389537 2.159755 29 H 9.676817 7.889158 5.927394 1.084791 2.148463 30 H 7.456265 5.926980 4.468187 2.137823 3.399205 21 22 23 24 25 21 C 0.000000 22 C 1.388192 0.000000 23 H 2.137545 1.083460 0.000000 24 H 1.084829 2.139098 2.447163 0.000000 25 C 2.529306 3.810589 4.665985 2.731341 0.000000 26 H 3.389884 4.555409 5.488973 3.714571 1.091581 27 H 3.052126 4.298098 5.105753 3.157234 1.094681 28 H 2.696239 4.064581 4.748944 2.496842 1.091578 29 H 3.376531 3.849935 4.933196 4.279869 2.732161 30 H 3.848447 3.381842 4.287015 4.933245 4.666801 26 27 28 29 30 26 H 0.000000 27 H 1.761348 0.000000 28 H 1.767527 1.761589 0.000000 29 H 2.492024 3.166803 3.711551 0.000000 30 H 4.744394 5.116637 5.485131 2.447351 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2343895 0.2021001 0.1886066 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4747867082 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.40D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.009513 0.009386 0.011194 Rot= 0.999998 -0.001824 -0.001043 -0.000588 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.459108373 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0043 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 0.000246054 0.000081740 -0.000253747 2 6 -0.000278976 -0.000146170 0.000276675 3 6 -0.000033693 0.000261240 0.000280177 4 6 0.000117737 -0.000205270 -0.000286142 5 6 0.000001590 -0.000001743 -0.000007454 6 6 0.000001398 -0.000012461 0.000009537 7 6 0.000010266 0.000039149 0.000021620 8 6 -0.000011074 0.000021715 -0.000013129 9 1 0.000035350 0.000015907 0.000018346 10 1 -0.000002798 -0.000001025 -0.000007770 11 6 0.000000921 0.000058491 -0.000041692 12 8 0.000015217 -0.000049579 0.000033593 13 6 -0.000004094 -0.000010686 0.000014642 14 1 0.000001624 0.000001791 -0.000002362 15 1 0.000000161 0.000002015 -0.000003326 16 1 0.000003438 0.000002008 -0.000002840 17 1 -0.000000656 0.000001980 0.000016583 18 1 0.000035910 -0.000006153 0.000038119 19 6 -0.000039757 0.000013709 -0.000031750 20 6 0.000020904 0.000024087 -0.000038761 21 6 -0.000002896 -0.000038271 0.000008072 22 6 -0.000013445 -0.000044845 0.000006302 23 1 -0.000011947 -0.000010982 -0.000014076 24 1 0.000014394 0.000001094 -0.000005737 25 6 0.000017402 -0.000018075 -0.000041211 26 1 0.000004587 0.000004705 0.000026845 27 1 -0.000036920 0.000003243 0.000008769 28 1 -0.000013972 -0.000005218 0.000020459 29 1 -0.000005277 0.000002270 0.000007623 30 1 -0.000071449 0.000015334 -0.000037364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286142 RMS 0.000083826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319925 RMS 0.000048616 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 13 out of 31 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= -2.17D-04 DEPred=-2.23D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.6695D+00 4.8785D-01 Trust test= 9.72D-01 RLast= 1.63D-01 DXMaxT set to 9.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00142 0.00423 0.01400 0.01677 Eigenvalues --- 0.01729 0.01788 0.01932 0.01990 0.02081 Eigenvalues --- 0.02145 0.02157 0.02191 0.02203 0.02231 Eigenvalues --- 0.02330 0.02376 0.02494 0.02533 0.02590 Eigenvalues --- 0.02675 0.03558 0.06756 0.06822 0.07063 Eigenvalues --- 0.07146 0.12419 0.13067 0.13288 0.14478 Eigenvalues --- 0.14866 0.14947 0.15761 0.15974 0.15990 Eigenvalues --- 0.15998 0.16007 0.16017 0.16129 0.16197 Eigenvalues --- 0.17913 0.19562 0.20315 0.21160 0.21810 Eigenvalues --- 0.22251 0.22642 0.22982 0.23194 0.24075 Eigenvalues --- 0.25739 0.27287 0.30668 0.31282 0.31806 Eigenvalues --- 0.32472 0.32921 0.33265 0.34200 0.34297 Eigenvalues --- 0.34459 0.34528 0.34629 0.35092 0.35371 Eigenvalues --- 0.35399 0.35588 0.35595 0.35684 0.35855 Eigenvalues --- 0.36003 0.36318 0.42100 0.42610 0.42865 Eigenvalues --- 0.43486 0.45462 0.45691 0.46390 0.46660 Eigenvalues --- 0.47945 0.50282 0.892981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.21958608D-07 EMin= 5.49666423D-05 Quartic linear search produced a step of -0.00300. Iteration 1 RMS(Cart)= 0.00444354 RMS(Int)= 0.00003194 Iteration 2 RMS(Cart)= 0.00003308 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64542 0.00002 -0.00000 0.00012 0.00012 2.64554 R2 2.62318 0.00005 0.00000 -0.00002 -0.00002 2.62316 R3 2.04743 -0.00005 0.00000 -0.00012 -0.00012 2.04731 R4 2.79780 0.00018 0.00001 0.00046 0.00047 2.79827 R5 2.64539 -0.00002 -0.00001 -0.00020 -0.00020 2.64519 R6 2.64635 -0.00000 -0.00000 -0.00004 -0.00005 2.64630 R7 2.65256 0.00000 -0.00001 -0.00003 -0.00003 2.65253 R8 2.62185 0.00002 0.00000 0.00003 0.00003 2.62189 R9 2.04672 -0.00003 0.00000 -0.00008 -0.00008 2.04664 R10 2.64159 -0.00003 -0.00000 -0.00003 -0.00003 2.64156 R11 2.04571 -0.00000 0.00000 -0.00001 -0.00001 2.04570 R12 2.64423 -0.00003 0.00000 -0.00008 -0.00008 2.64415 R13 2.82605 0.00001 0.00000 0.00000 0.00000 2.82605 R14 2.61408 0.00002 0.00000 0.00005 0.00005 2.61413 R15 2.04561 -0.00000 0.00000 -0.00001 -0.00001 2.04560 R16 2.04694 -0.00003 0.00000 -0.00009 -0.00008 2.04686 R17 2.29918 0.00006 -0.00000 0.00008 0.00008 2.29926 R18 2.86575 -0.00000 0.00000 -0.00001 -0.00001 2.86574 R19 2.06566 0.00000 0.00000 -0.00001 -0.00001 2.06566 R20 2.05564 -0.00000 0.00000 -0.00001 -0.00001 2.05563 R21 2.06566 0.00000 0.00000 0.00002 0.00002 2.06568 R22 2.63817 -0.00004 0.00000 0.00008 0.00008 2.63825 R23 2.04996 -0.00000 0.00000 0.00000 0.00001 2.04996 R24 2.63817 -0.00003 0.00000 -0.00023 -0.00023 2.63794 R25 2.84793 0.00002 0.00000 0.00004 0.00004 2.84798 R26 2.62330 0.00000 0.00000 0.00015 0.00015 2.62346 R27 2.05003 -0.00001 0.00000 -0.00004 -0.00003 2.04999 R28 2.04744 -0.00002 0.00000 -0.00005 -0.00005 2.04739 R29 2.06279 -0.00002 0.00000 0.00000 0.00000 2.06279 R30 2.06865 0.00003 0.00000 0.00011 0.00011 2.06876 R31 2.06278 -0.00001 0.00000 -0.00012 -0.00012 2.06267 A1 2.11364 0.00002 -0.00001 0.00012 0.00011 2.11375 A2 2.08784 0.00006 -0.00001 0.00044 0.00044 2.08828 A3 2.08122 -0.00008 0.00001 -0.00056 -0.00055 2.08067 A4 2.11488 0.00009 -0.00001 0.00038 0.00037 2.11526 A5 2.05192 -0.00007 0.00001 -0.00028 -0.00027 2.05165 A6 2.11638 -0.00001 -0.00001 -0.00010 -0.00010 2.11628 A7 2.11391 0.00003 -0.00001 0.00009 0.00009 2.11399 A8 2.11315 0.00004 -0.00001 0.00018 0.00018 2.11333 A9 2.05612 -0.00007 0.00001 -0.00028 -0.00027 2.05585 A10 2.11340 0.00004 -0.00001 0.00017 0.00017 2.11356 A11 2.08696 0.00002 -0.00001 0.00026 0.00026 2.08722 A12 2.08245 -0.00006 0.00001 -0.00043 -0.00041 2.08204 A13 2.10818 0.00001 -0.00000 0.00006 0.00006 2.10824 A14 2.07387 0.00000 0.00000 -0.00000 0.00000 2.07388 A15 2.10108 -0.00002 0.00000 -0.00006 -0.00006 2.10102 A16 2.06568 -0.00003 0.00001 -0.00019 -0.00019 2.06549 A17 2.14421 0.00001 -0.00000 0.00006 0.00005 2.14426 A18 2.07330 0.00002 -0.00000 0.00014 0.00013 2.07343 A19 2.10864 0.00002 -0.00000 0.00010 0.00010 2.10874 A20 2.06540 -0.00001 0.00000 0.00006 0.00006 2.06546 A21 2.10909 -0.00002 0.00000 -0.00015 -0.00015 2.10894 A22 2.11435 0.00003 -0.00001 0.00014 0.00013 2.11448 A23 2.08512 0.00001 -0.00001 0.00017 0.00016 2.08528 A24 2.08339 -0.00004 0.00001 -0.00031 -0.00030 2.08309 A25 2.10672 -0.00000 -0.00000 -0.00001 -0.00001 2.10671 A26 2.07623 0.00001 0.00000 0.00007 0.00007 2.07631 A27 2.10023 -0.00001 0.00000 -0.00006 -0.00006 2.10017 A28 1.93657 0.00000 -0.00000 0.00006 0.00006 1.93663 A29 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A30 1.93660 0.00000 0.00000 -0.00001 -0.00001 1.93659 A31 1.90928 -0.00000 -0.00000 0.00004 0.00004 1.90932 A32 1.87486 -0.00000 0.00000 -0.00002 -0.00002 1.87484 A33 1.90933 -0.00000 -0.00000 -0.00007 -0.00007 1.90926 A34 2.11688 0.00002 -0.00000 0.00009 0.00009 2.11697 A35 2.08110 -0.00001 0.00000 -0.00008 -0.00008 2.08102 A36 2.08516 -0.00001 0.00000 -0.00001 -0.00001 2.08515 A37 2.05342 -0.00004 0.00000 -0.00020 -0.00019 2.05323 A38 2.11499 -0.00001 -0.00000 -0.00031 -0.00031 2.11468 A39 2.11461 0.00004 -0.00000 0.00049 0.00049 2.11510 A40 2.11679 0.00002 -0.00000 0.00009 0.00009 2.11688 A41 2.08502 -0.00000 0.00000 0.00005 0.00006 2.08507 A42 2.08135 -0.00002 0.00000 -0.00014 -0.00014 2.08121 A43 2.11369 0.00005 -0.00001 0.00019 0.00018 2.11387 A44 2.08854 -0.00002 -0.00001 0.00005 0.00005 2.08858 A45 2.08066 -0.00003 0.00001 -0.00024 -0.00022 2.08044 A46 1.94442 -0.00001 0.00000 -0.00005 -0.00005 1.94436 A47 1.93710 0.00002 0.00000 0.00005 0.00005 1.93715 A48 1.94471 0.00001 -0.00000 0.00008 0.00008 1.94479 A49 1.87352 -0.00001 0.00000 -0.00026 -0.00026 1.87326 A50 1.88701 0.00001 0.00000 0.00019 0.00019 1.88720 A51 1.87390 -0.00002 -0.00000 -0.00002 -0.00002 1.87388 D1 -3.14057 0.00006 -0.00006 0.00001 -0.00006 -3.14063 D2 0.00320 -0.00006 0.00008 -0.00017 -0.00010 0.00310 D3 -0.03276 0.00007 -0.00005 0.00008 0.00002 -0.03274 D4 3.11101 -0.00005 0.00009 -0.00010 -0.00001 3.11099 D5 -0.00757 0.00002 -0.00003 0.00009 0.00006 -0.00751 D6 3.12418 0.00002 -0.00002 0.00037 0.00035 3.12454 D7 -3.11550 0.00001 -0.00004 0.00000 -0.00004 -3.11554 D8 0.01624 0.00001 -0.00003 0.00029 0.00025 0.01650 D9 2.51327 -0.00032 0.00000 0.00000 0.00000 2.51327 D10 -0.63320 -0.00021 -0.00015 -0.00059 -0.00074 -0.63394 D11 -0.63058 -0.00019 -0.00014 0.00018 0.00004 -0.63054 D12 2.50614 -0.00008 -0.00030 -0.00041 -0.00070 2.50543 D13 0.00125 0.00006 -0.00007 0.00011 0.00004 0.00129 D14 3.11657 0.00005 -0.00004 0.00012 0.00008 3.11666 D15 -3.13816 -0.00007 0.00007 -0.00007 -0.00000 -3.13816 D16 -0.02284 -0.00007 0.00010 -0.00005 0.00004 -0.02280 D17 3.13872 0.00005 -0.00007 -0.00068 -0.00075 3.13797 D18 -0.03227 0.00007 -0.00006 -0.00023 -0.00029 -0.03256 D19 0.00185 -0.00005 0.00008 -0.00011 -0.00003 0.00182 D20 3.11404 -0.00004 0.00009 0.00034 0.00043 3.11447 D21 -3.13878 -0.00005 0.00007 0.00062 0.00069 -3.13809 D22 -0.02474 -0.00007 0.00010 0.00029 0.00039 -0.02435 D23 -0.00190 0.00005 -0.00008 0.00005 -0.00003 -0.00193 D24 3.11214 0.00004 -0.00005 -0.00028 -0.00033 3.11180 D25 -0.00067 0.00003 -0.00003 0.00020 0.00016 -0.00051 D26 3.13080 0.00002 -0.00002 0.00042 0.00040 3.13119 D27 -3.11293 0.00001 -0.00004 -0.00027 -0.00031 -3.11324 D28 0.01853 0.00000 -0.00003 -0.00004 -0.00007 0.01846 D29 -0.00052 0.00000 -0.00001 -0.00022 -0.00023 -0.00075 D30 -3.14129 -0.00001 0.00000 -0.00022 -0.00022 -3.14152 D31 -3.13182 0.00001 -0.00003 -0.00044 -0.00047 -3.13229 D32 0.01059 -0.00000 -0.00001 -0.00045 -0.00046 0.01012 D33 0.00047 -0.00000 0.00002 0.00016 0.00017 0.00064 D34 -3.13087 -0.00002 0.00002 -0.00002 0.00000 -3.13087 D35 3.14128 0.00001 0.00000 0.00017 0.00017 3.14144 D36 0.00994 -0.00001 0.00001 -0.00001 -0.00000 0.00994 D37 3.13931 0.00001 -0.00001 0.00082 0.00081 3.14012 D38 -0.00217 0.00001 -0.00001 0.00081 0.00080 -0.00136 D39 -0.00146 -0.00000 0.00001 0.00081 0.00082 -0.00064 D40 3.14025 -0.00000 0.00001 0.00080 0.00081 3.14106 D41 0.00077 -0.00003 0.00003 -0.00008 -0.00004 0.00072 D42 -3.11330 -0.00001 0.00000 0.00025 0.00025 -3.11305 D43 3.13185 -0.00001 0.00003 0.00010 0.00013 3.13198 D44 0.01778 -0.00000 -0.00000 0.00043 0.00043 0.01821 D45 1.04255 -0.00000 0.00000 -0.00052 -0.00052 1.04202 D46 -3.14055 0.00000 -0.00000 -0.00044 -0.00044 -3.14099 D47 -1.04037 -0.00000 0.00000 -0.00053 -0.00053 -1.04090 D48 -2.09894 -0.00000 0.00000 -0.00053 -0.00053 -2.09947 D49 0.00115 0.00000 0.00000 -0.00044 -0.00044 0.00071 D50 2.10133 -0.00000 0.00000 -0.00054 -0.00054 2.10080 D51 0.00714 0.00001 -0.00001 0.00005 0.00004 0.00718 D52 -3.11514 0.00001 0.00000 0.00067 0.00068 -3.11446 D53 -3.12458 0.00001 -0.00003 -0.00023 -0.00026 -3.12484 D54 0.03632 0.00001 -0.00001 0.00039 0.00038 0.03670 D55 -0.00268 -0.00001 0.00002 -0.00011 -0.00009 -0.00277 D56 -3.13760 -0.00002 0.00002 -0.00022 -0.00020 -3.13779 D57 3.11960 -0.00001 0.00000 -0.00074 -0.00074 3.11886 D58 -0.01531 -0.00002 0.00000 -0.00085 -0.00085 -0.01616 D59 -0.52430 0.00000 -0.00000 -0.01653 -0.01654 -0.54083 D60 1.56244 -0.00000 -0.00000 -0.01686 -0.01686 1.54558 D61 -2.63333 -0.00001 -0.00000 -0.01679 -0.01680 -2.65013 D62 2.63729 0.00001 0.00001 -0.01588 -0.01587 2.62142 D63 -1.55916 0.00000 0.00001 -0.01621 -0.01619 -1.57535 D64 0.52825 -0.00001 0.00001 -0.01614 -0.01613 0.51213 D65 -0.00147 -0.00002 0.00003 0.00003 0.00006 -0.00141 D66 -3.11691 -0.00002 -0.00000 0.00001 0.00001 -3.11690 D67 3.13346 -0.00001 0.00003 0.00014 0.00016 3.13362 D68 0.01802 -0.00001 -0.00000 0.00012 0.00011 0.01813 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.029483 0.001800 NO RMS Displacement 0.004443 0.001200 NO Predicted change in Energy=-3.120641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558474 -1.221068 0.785494 2 6 0 0.028418 -0.080606 1.346553 3 6 0 1.315002 -0.159738 2.075350 4 6 0 2.256878 0.873461 1.995444 5 6 0 3.460398 0.800699 2.681916 6 6 0 3.765999 -0.309186 3.474855 7 6 0 2.827743 -1.343767 3.559422 8 6 0 1.627990 -1.270280 2.874719 9 1 0 0.907575 -2.072460 2.978269 10 1 0 3.060079 -2.198644 4.181499 11 6 0 5.048221 -0.435614 4.234062 12 8 0 5.273210 -1.419138 4.914104 13 6 0 6.068057 0.683151 4.144519 14 1 0 5.645816 1.626563 4.500257 15 1 0 6.928970 0.419696 4.755024 16 1 0 6.389450 0.837467 3.111182 17 1 0 4.166004 1.616074 2.586138 18 1 0 2.056356 1.732479 1.367076 19 6 0 -1.764058 -1.144637 0.101685 20 6 0 -2.439403 0.068520 -0.044123 21 6 0 -1.855080 1.206302 0.515042 22 6 0 -0.646991 1.136086 1.195406 23 1 0 -0.235390 2.036253 1.635985 24 1 0 -2.356258 2.163928 0.422381 25 6 0 -3.765124 0.142287 -0.757095 26 1 0 -3.838237 -0.613418 -1.541389 27 1 0 -4.593984 -0.027482 -0.062383 28 1 0 -3.918296 1.121727 -1.213867 29 1 0 -2.183580 -2.044806 -0.334749 30 1 0 -0.050982 -2.175533 0.857474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399958 0.000000 3 C 2.509992 1.480778 0.000000 4 C 3.711770 2.509449 1.400363 0.000000 5 C 4.882140 3.786605 2.427568 1.387443 0.000000 6 C 5.173515 4.307137 2.826365 2.421727 1.397852 7 C 4.379064 3.785312 2.427505 2.772727 2.401876 8 C 3.024551 2.511821 1.403658 2.400885 2.771975 9 H 2.771720 2.720826 2.154011 3.386002 3.854838 10 H 5.057908 4.659825 3.411495 3.855100 3.377138 11 C 6.629071 5.801910 4.321235 3.810077 2.541419 12 O 7.147950 6.482818 5.031106 4.782557 3.632716 13 C 7.669420 6.699938 5.251995 4.379478 2.992141 14 H 7.771852 6.664490 5.275130 4.280906 2.960484 15 H 8.631981 7.712690 6.247642 5.445147 4.058809 16 H 7.610521 6.664795 5.274219 4.280691 2.960568 17 H 5.797619 4.640572 3.397444 2.131937 1.082538 18 H 3.987356 2.720336 2.152148 1.083036 2.137370 19 C 1.388117 2.427926 3.787610 4.881287 6.143034 20 C 2.426766 2.836611 4.317386 5.182935 6.540262 21 C 2.765222 2.427985 3.788145 4.382987 5.754491 22 C 2.394167 1.399773 2.510553 3.023489 4.380964 23 H 3.381990 2.152780 2.723808 2.773570 4.034775 24 H 3.849945 3.402750 4.648642 5.041909 6.387282 25 C 3.810632 4.343498 5.824228 6.661500 8.029226 26 H 4.066998 4.855422 6.312091 7.202112 8.550211 27 H 4.292888 4.832652 6.285182 7.209762 8.549277 28 H 4.557909 4.855709 6.312567 6.963769 8.350168 29 H 2.138798 3.402615 4.647809 5.802046 7.003688 30 H 1.083390 2.152724 2.722602 3.989681 4.951398 6 7 8 9 10 6 C 0.000000 7 C 1.399226 0.000000 8 C 2.419700 1.383339 0.000000 9 H 3.395043 2.134426 1.083149 0.000000 10 H 2.137222 1.082485 2.149515 2.469202 0.000000 11 C 1.495483 2.492068 3.773919 4.626146 2.657770 12 O 2.361168 2.796632 4.179579 4.820068 2.458106 13 C 2.594735 3.866571 5.014228 5.965241 4.165817 14 H 2.886570 4.201139 5.213156 6.200818 4.628158 15 H 3.489195 4.621615 5.872985 6.754620 4.706692 16 H 2.886099 4.200531 5.212486 6.207760 4.631226 17 H 2.157881 3.391000 3.854326 4.937247 4.280224 18 H 3.396176 3.855478 3.387188 4.288729 4.937830 19 C 6.531293 5.751542 4.383091 4.034007 6.405319 20 C 7.143731 6.536277 5.182249 4.992084 7.296589 21 C 6.530982 6.140027 4.881936 4.944696 7.013940 22 C 5.172928 4.879756 3.712980 3.986231 5.812017 23 H 4.989353 4.950447 3.992468 4.470975 5.939201 24 H 7.274333 7.001344 5.803617 5.927238 7.905676 25 C 8.650494 8.019137 6.653652 6.379040 8.743744 26 H 9.114805 8.425377 7.057840 6.714078 9.102261 27 H 9.081891 8.362542 6.991715 6.610193 9.017160 28 H 9.114824 8.623919 7.293799 7.146038 9.425102 29 H 7.274816 6.385090 5.042681 4.531235 6.922147 30 H 4.990319 4.034775 2.776276 2.329641 4.552843 11 12 13 14 15 11 C 0.000000 12 O 1.216716 0.000000 13 C 1.516482 2.375640 0.000000 14 H 2.163459 3.096192 1.093098 0.000000 15 H 2.130768 2.479549 1.087794 1.779865 0.000000 16 H 2.163444 3.096577 1.093112 1.762156 1.779840 17 H 2.775498 3.982191 2.629963 2.419464 3.710710 18 H 4.676697 5.732560 4.990894 4.765739 6.078154 19 C 7.999149 8.529822 9.001518 9.051697 9.983458 20 C 8.638375 9.288786 9.502598 9.404767 10.531930 21 C 8.011402 8.778223 8.730572 8.504234 9.785486 22 C 6.643727 7.443565 7.348080 7.124747 8.401147 23 H 6.385661 7.282201 6.917880 6.554424 7.979330 24 H 8.724267 9.551058 9.328241 8.997278 10.393728 25 C 10.144982 10.783877 11.000445 10.881572 12.034286 26 H 10.599839 11.195581 11.495447 11.465874 12.515786 27 H 10.564002 11.138386 11.483995 11.331684 12.497434 28 H 10.606774 11.335422 11.341600 11.152502 12.400954 29 H 8.704164 9.140329 9.777274 9.907354 10.724650 30 H 6.358501 6.736126 7.511283 7.757532 8.405108 16 17 18 19 20 16 H 0.000000 17 H 2.413630 0.000000 18 H 4.755907 2.439319 0.000000 19 C 8.914342 6.997118 4.947178 0.000000 20 C 9.407224 7.276303 4.997208 1.396102 0.000000 21 C 8.651488 6.380502 4.037593 2.388736 1.395939 22 C 7.298690 5.032837 2.773669 2.765097 2.426699 23 H 6.892154 4.522345 2.327378 3.848242 3.398884 24 H 9.245353 6.893611 4.533183 3.376410 2.148319 25 C 10.888627 8.732241 6.397690 2.529415 1.507085 26 H 11.329478 9.277661 6.979157 2.698908 2.159533 27 H 11.465403 9.298028 7.026225 3.046873 2.156796 28 H 11.181970 8.946525 6.536876 3.392318 2.159785 29 H 9.678779 7.889919 5.927996 1.084794 2.148501 30 H 7.458990 5.928535 4.469130 2.137427 3.399001 21 22 23 24 25 21 C 0.000000 22 C 1.388274 0.000000 23 H 2.137459 1.083433 0.000000 24 H 1.084810 2.139070 2.446879 0.000000 25 C 2.529571 3.810859 4.666151 2.731868 0.000000 26 H 3.387211 4.553555 5.486071 3.710297 1.091582 27 H 3.058960 4.302869 5.112808 3.169337 1.094740 28 H 2.693165 4.062787 4.745715 2.490673 1.091516 29 H 3.376353 3.849747 4.932979 4.279779 2.731855 30 H 3.848225 3.381752 4.287100 4.933004 4.666259 26 27 28 29 30 26 H 0.000000 27 H 1.761230 0.000000 28 H 1.767600 1.761576 0.000000 29 H 2.498548 3.154969 3.716049 0.000000 30 H 4.747426 5.108731 5.488032 2.446724 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2346130 0.2020634 0.1885763 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4384879474 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.40D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000286 -0.001084 -0.000281 Rot= 1.000000 0.000210 0.000014 0.000109 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.459108675 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0043 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 0.000196428 0.000055802 -0.000285959 2 6 -0.000188246 -0.000161436 0.000294582 3 6 -0.000126018 0.000259811 0.000271343 4 6 0.000147997 -0.000153906 -0.000278891 5 6 0.000003326 -0.000001966 -0.000000487 6 6 -0.000007798 0.000003441 0.000000024 7 6 0.000004626 -0.000002310 0.000001794 8 6 -0.000013879 0.000005375 0.000000652 9 1 -0.000001046 -0.000005650 -0.000005629 10 1 0.000000601 -0.000001199 0.000001227 11 6 0.000012957 0.000005273 0.000001106 12 8 -0.000005393 -0.000003026 -0.000000740 13 6 -0.000005481 -0.000006817 -0.000000672 14 1 -0.000000738 0.000002247 -0.000000620 15 1 -0.000001091 0.000000672 -0.000000275 16 1 -0.000000835 0.000000907 -0.000001619 17 1 0.000001416 0.000002941 0.000000266 18 1 0.000000878 0.000000980 0.000001353 19 6 -0.000006757 0.000004726 -0.000003417 20 6 -0.000011990 -0.000001766 0.000003900 21 6 0.000004492 0.000001845 0.000000805 22 6 -0.000013397 0.000000066 0.000001181 23 1 0.000003703 0.000001187 -0.000002702 24 1 0.000000387 0.000002766 0.000000314 25 6 0.000008107 0.000006153 0.000004795 26 1 0.000000182 -0.000004198 -0.000002276 27 1 0.000002367 -0.000002186 -0.000001155 28 1 -0.000001220 -0.000001013 -0.000001941 29 1 0.000000685 -0.000003652 0.000000389 30 1 -0.000004264 -0.000005067 0.000002652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294582 RMS 0.000078428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318692 RMS 0.000040872 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 13 out of 31 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= -3.03D-07 DEPred=-3.12D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 4.03D-02 DXMaxT set to 9.93D-01 ITU= 0 1 0 Eigenvalues --- 0.00005 0.00142 0.00424 0.01398 0.01676 Eigenvalues --- 0.01737 0.01793 0.01938 0.01996 0.02106 Eigenvalues --- 0.02146 0.02161 0.02199 0.02204 0.02261 Eigenvalues --- 0.02329 0.02388 0.02473 0.02540 0.02592 Eigenvalues --- 0.02671 0.03558 0.06753 0.06817 0.07071 Eigenvalues --- 0.07145 0.12257 0.13119 0.13248 0.14487 Eigenvalues --- 0.14840 0.14937 0.15683 0.15963 0.15978 Eigenvalues --- 0.15995 0.16008 0.16021 0.16131 0.16186 Eigenvalues --- 0.17914 0.19727 0.20367 0.21241 0.21971 Eigenvalues --- 0.22247 0.22889 0.23001 0.23210 0.24098 Eigenvalues --- 0.25760 0.27286 0.30653 0.31351 0.31898 Eigenvalues --- 0.32501 0.32995 0.33603 0.34204 0.34310 Eigenvalues --- 0.34468 0.34553 0.34651 0.35093 0.35375 Eigenvalues --- 0.35405 0.35587 0.35612 0.35681 0.35869 Eigenvalues --- 0.35968 0.36560 0.42094 0.42555 0.42871 Eigenvalues --- 0.43698 0.45457 0.45727 0.46441 0.46663 Eigenvalues --- 0.47942 0.50294 0.892491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.18D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41261 0.41230 0.40621 0.40618 0.40591 D61 A39 A38 A49 A51 1 0.40588 -0.00746 0.00729 0.00514 -0.00495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.11042263D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21225 -0.21225 Iteration 1 RMS(Cart)= 0.00097715 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64554 -0.00001 0.00002 -0.00001 0.00001 2.64555 R2 2.62316 0.00001 -0.00000 -0.00001 -0.00001 2.62315 R3 2.04731 0.00000 -0.00003 0.00003 0.00000 2.04731 R4 2.79827 -0.00000 0.00010 -0.00008 0.00002 2.79828 R5 2.64519 0.00000 -0.00004 0.00002 -0.00002 2.64516 R6 2.64630 0.00000 -0.00001 0.00001 -0.00000 2.64630 R7 2.65253 -0.00001 -0.00001 0.00000 -0.00000 2.65252 R8 2.62189 0.00000 0.00001 0.00000 0.00001 2.62190 R9 2.04664 -0.00000 -0.00002 0.00001 -0.00000 2.04664 R10 2.64156 0.00000 -0.00001 -0.00000 -0.00001 2.64155 R11 2.04570 0.00000 -0.00000 0.00001 0.00001 2.04571 R12 2.64415 0.00000 -0.00002 0.00003 0.00001 2.64416 R13 2.82605 -0.00000 0.00000 0.00001 0.00001 2.82606 R14 2.61413 0.00000 0.00001 -0.00001 -0.00000 2.61413 R15 2.04560 0.00000 -0.00000 0.00001 0.00000 2.04560 R16 2.04686 0.00000 -0.00002 0.00003 0.00001 2.04686 R17 2.29926 0.00000 0.00002 -0.00002 0.00000 2.29926 R18 2.86574 -0.00001 -0.00000 -0.00003 -0.00003 2.86571 R19 2.06566 0.00000 -0.00000 0.00001 0.00000 2.06566 R20 2.05563 -0.00000 -0.00000 -0.00000 -0.00000 2.05563 R21 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06569 R22 2.63825 0.00000 0.00002 0.00002 0.00003 2.63828 R23 2.04996 0.00000 0.00000 0.00001 0.00001 2.04997 R24 2.63794 0.00000 -0.00005 0.00003 -0.00002 2.63792 R25 2.84798 -0.00001 0.00001 -0.00003 -0.00002 2.84796 R26 2.62346 -0.00000 0.00003 -0.00001 0.00003 2.62348 R27 2.04999 0.00000 -0.00001 0.00001 0.00000 2.05000 R28 2.04739 0.00000 -0.00001 0.00001 0.00000 2.04739 R29 2.06279 0.00000 0.00000 0.00003 0.00003 2.06282 R30 2.06876 -0.00000 0.00002 -0.00003 -0.00000 2.06875 R31 2.06267 0.00000 -0.00002 0.00000 -0.00002 2.06265 A1 2.11375 -0.00001 0.00002 -0.00004 -0.00002 2.11373 A2 2.08828 0.00001 0.00009 -0.00005 0.00005 2.08833 A3 2.08067 -0.00000 -0.00012 0.00009 -0.00002 2.08065 A4 2.11526 -0.00002 0.00008 -0.00016 -0.00008 2.11517 A5 2.05165 0.00001 -0.00006 0.00007 0.00002 2.05167 A6 2.11628 0.00001 -0.00002 0.00009 0.00006 2.11634 A7 2.11399 0.00002 0.00002 0.00006 0.00008 2.11407 A8 2.11333 -0.00002 0.00004 -0.00014 -0.00010 2.11323 A9 2.05585 0.00001 -0.00006 0.00008 0.00003 2.05588 A10 2.11356 -0.00001 0.00004 -0.00005 -0.00002 2.11355 A11 2.08722 0.00000 0.00005 -0.00003 0.00003 2.08725 A12 2.08204 0.00000 -0.00009 0.00008 -0.00001 2.08203 A13 2.10824 -0.00000 0.00001 -0.00002 -0.00001 2.10824 A14 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07387 A15 2.10102 0.00000 -0.00001 0.00002 0.00001 2.10103 A16 2.06549 0.00001 -0.00004 0.00006 0.00002 2.06551 A17 2.14426 -0.00000 0.00001 -0.00002 -0.00000 2.14426 A18 2.07343 -0.00000 0.00003 -0.00004 -0.00002 2.07342 A19 2.10874 -0.00000 0.00002 -0.00003 -0.00001 2.10872 A20 2.06546 0.00000 0.00001 -0.00002 -0.00001 2.06545 A21 2.10894 0.00000 -0.00003 0.00006 0.00002 2.10897 A22 2.11448 -0.00000 0.00003 -0.00004 -0.00001 2.11448 A23 2.08528 -0.00000 0.00003 -0.00003 0.00000 2.08528 A24 2.08309 0.00000 -0.00006 0.00007 0.00001 2.08310 A25 2.10671 -0.00000 -0.00000 -0.00001 -0.00001 2.10670 A26 2.07631 -0.00001 0.00002 -0.00004 -0.00002 2.07629 A27 2.10017 0.00001 -0.00001 0.00005 0.00003 2.10020 A28 1.93663 0.00000 0.00001 -0.00002 -0.00000 1.93662 A29 1.89697 0.00000 0.00000 0.00001 0.00001 1.89699 A30 1.93659 -0.00000 -0.00000 -0.00001 -0.00001 1.93658 A31 1.90932 0.00000 0.00001 -0.00001 0.00000 1.90932 A32 1.87484 -0.00000 -0.00000 -0.00001 -0.00001 1.87482 A33 1.90926 0.00000 -0.00002 0.00003 0.00001 1.90927 A34 2.11697 0.00000 0.00002 -0.00001 0.00001 2.11698 A35 2.08102 -0.00000 -0.00002 -0.00000 -0.00002 2.08100 A36 2.08515 0.00000 -0.00000 0.00001 0.00001 2.08516 A37 2.05323 0.00000 -0.00004 0.00004 -0.00000 2.05323 A38 2.11468 -0.00000 -0.00007 -0.00001 -0.00008 2.11461 A39 2.11510 0.00000 0.00010 -0.00003 0.00008 2.11517 A40 2.11688 -0.00000 0.00002 -0.00003 -0.00001 2.11687 A41 2.08507 0.00000 0.00001 0.00000 0.00002 2.08509 A42 2.08121 -0.00000 -0.00003 0.00002 -0.00001 2.08121 A43 2.11387 -0.00000 0.00004 -0.00003 0.00000 2.11387 A44 2.08858 -0.00000 0.00001 -0.00000 0.00000 2.08859 A45 2.08044 0.00000 -0.00005 0.00004 -0.00001 2.08043 A46 1.94436 -0.00000 -0.00001 -0.00001 -0.00002 1.94434 A47 1.93715 -0.00000 0.00001 -0.00002 -0.00001 1.93714 A48 1.94479 0.00000 0.00002 0.00001 0.00003 1.94482 A49 1.87326 -0.00000 -0.00005 -0.00001 -0.00006 1.87320 A50 1.88720 -0.00000 0.00004 -0.00004 0.00000 1.88720 A51 1.87388 0.00000 -0.00000 0.00006 0.00006 1.87394 D1 -3.14063 0.00006 -0.00001 -0.00011 -0.00013 -3.14076 D2 0.00310 -0.00006 -0.00002 0.00001 -0.00001 0.00309 D3 -0.03274 0.00007 0.00000 -0.00001 -0.00000 -0.03274 D4 3.11099 -0.00004 -0.00000 0.00011 0.00011 3.11111 D5 -0.00751 0.00002 0.00001 -0.00001 0.00000 -0.00750 D6 3.12454 0.00002 0.00007 -0.00006 0.00002 3.12456 D7 -3.11554 0.00001 -0.00001 -0.00011 -0.00012 -3.11566 D8 0.01650 0.00001 0.00005 -0.00016 -0.00010 0.01639 D9 2.51327 -0.00032 0.00000 0.00000 0.00000 2.51327 D10 -0.63394 -0.00019 -0.00016 0.00030 0.00015 -0.63379 D11 -0.63054 -0.00020 0.00001 -0.00013 -0.00012 -0.63066 D12 2.50543 -0.00007 -0.00015 0.00017 0.00003 2.50546 D13 0.00129 0.00006 0.00001 -0.00001 -0.00001 0.00128 D14 3.11666 0.00005 0.00002 0.00006 0.00008 3.11673 D15 -3.13816 -0.00006 -0.00000 0.00011 0.00011 -3.13806 D16 -0.02280 -0.00007 0.00001 0.00018 0.00019 -0.02260 D17 3.13797 0.00007 -0.00016 0.00029 0.00013 3.13810 D18 -0.03256 0.00008 -0.00006 0.00021 0.00014 -0.03241 D19 0.00182 -0.00006 -0.00001 -0.00000 -0.00001 0.00181 D20 3.11447 -0.00005 0.00009 -0.00009 0.00000 3.11448 D21 -3.13809 -0.00007 0.00015 -0.00029 -0.00015 -3.13823 D22 -0.02435 -0.00007 0.00008 -0.00004 0.00004 -0.02431 D23 -0.00193 0.00006 -0.00001 -0.00000 -0.00001 -0.00194 D24 3.11180 0.00005 -0.00007 0.00025 0.00018 3.11199 D25 -0.00051 0.00002 0.00003 -0.00002 0.00001 -0.00049 D26 3.13119 0.00002 0.00008 -0.00007 0.00001 3.13121 D27 -3.11324 0.00002 -0.00007 0.00006 -0.00000 -3.11325 D28 0.01846 0.00001 -0.00002 0.00001 -0.00000 0.01846 D29 -0.00075 0.00001 -0.00005 0.00005 0.00000 -0.00074 D30 -3.14152 -0.00000 -0.00005 -0.00007 -0.00012 3.14155 D31 -3.13229 0.00002 -0.00010 0.00010 0.00000 -3.13229 D32 0.01012 0.00000 -0.00010 -0.00002 -0.00012 0.01001 D33 0.00064 -0.00001 0.00004 -0.00006 -0.00002 0.00062 D34 -3.13087 -0.00002 0.00000 -0.00008 -0.00008 -3.13094 D35 3.14144 0.00000 0.00004 0.00006 0.00009 3.14153 D36 0.00994 -0.00001 -0.00000 0.00004 0.00004 0.00997 D37 3.14012 0.00001 0.00017 -0.00015 0.00002 3.14014 D38 -0.00136 0.00001 0.00017 -0.00017 -0.00000 -0.00136 D39 -0.00064 -0.00001 0.00017 -0.00027 -0.00010 -0.00074 D40 3.14106 -0.00001 0.00017 -0.00029 -0.00012 3.14094 D41 0.00072 -0.00002 -0.00001 0.00003 0.00002 0.00075 D42 -3.11305 -0.00002 0.00005 -0.00022 -0.00016 -3.11321 D43 3.13198 -0.00001 0.00003 0.00005 0.00008 3.13206 D44 0.01821 -0.00001 0.00009 -0.00020 -0.00011 0.01810 D45 1.04202 -0.00000 -0.00011 0.00012 0.00001 1.04203 D46 -3.14099 0.00000 -0.00009 0.00011 0.00002 -3.14097 D47 -1.04090 0.00000 -0.00011 0.00014 0.00003 -1.04087 D48 -2.09947 -0.00000 -0.00011 0.00010 -0.00001 -2.09948 D49 0.00071 -0.00000 -0.00009 0.00009 -0.00000 0.00071 D50 2.10080 0.00000 -0.00011 0.00013 0.00001 2.10081 D51 0.00718 0.00001 0.00001 0.00001 0.00002 0.00720 D52 -3.11446 -0.00000 0.00014 -0.00020 -0.00006 -3.11452 D53 -3.12484 0.00002 -0.00005 0.00006 0.00000 -3.12484 D54 0.03670 0.00001 0.00008 -0.00016 -0.00007 0.03663 D55 -0.00277 -0.00001 -0.00002 -0.00002 -0.00004 -0.00281 D56 -3.13779 -0.00002 -0.00004 0.00001 -0.00003 -3.13782 D57 3.11886 0.00000 -0.00016 0.00020 0.00004 3.11890 D58 -0.01616 -0.00001 -0.00018 0.00023 0.00005 -0.01611 D59 -0.54083 0.00001 -0.00351 0.00004 -0.00347 -0.54431 D60 1.54558 0.00000 -0.00358 0.00001 -0.00357 1.54201 D61 -2.65013 0.00001 -0.00357 0.00009 -0.00348 -2.65361 D62 2.62142 -0.00000 -0.00337 -0.00019 -0.00355 2.61787 D63 -1.57535 -0.00001 -0.00344 -0.00022 -0.00365 -1.57900 D64 0.51213 -0.00001 -0.00342 -0.00014 -0.00356 0.50857 D65 -0.00141 -0.00002 0.00001 0.00002 0.00003 -0.00138 D66 -3.11690 -0.00002 0.00000 -0.00005 -0.00005 -3.11695 D67 3.13362 -0.00002 0.00003 -0.00001 0.00002 3.13365 D68 0.01813 -0.00001 0.00002 -0.00008 -0.00006 0.01808 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007221 0.001800 NO RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-1.065114D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558436 -1.220901 0.785732 2 6 0 0.028429 -0.080297 1.346547 3 6 0 1.314964 -0.159378 2.075452 4 6 0 2.256995 0.873670 1.995452 5 6 0 3.460499 0.800773 2.681950 6 6 0 3.765904 -0.309099 3.474975 7 6 0 2.827494 -1.343540 3.559619 8 6 0 1.627753 -1.269907 2.874911 9 1 0 0.907269 -2.072040 2.978385 10 1 0 3.059740 -2.198429 4.181717 11 6 0 5.048159 -0.435737 4.234100 12 8 0 5.272974 -1.419256 4.914209 13 6 0 6.068210 0.682794 4.144344 14 1 0 5.646196 1.626334 4.500020 15 1 0 6.929133 0.419232 4.754786 16 1 0 6.389517 0.836939 3.110952 17 1 0 4.166236 1.616033 2.586117 18 1 0 2.056627 1.732674 1.367020 19 6 0 -1.764033 -1.144626 0.101943 20 6 0 -2.439424 0.068499 -0.044097 21 6 0 -1.855110 1.206403 0.514799 22 6 0 -0.647001 1.136341 1.195169 23 1 0 -0.235376 2.036620 1.635499 24 1 0 -2.356288 2.164010 0.421938 25 6 0 -3.765113 0.141984 -0.757132 26 1 0 -3.836728 -0.611630 -1.543595 27 1 0 -4.593810 -0.031303 -0.063098 28 1 0 -3.919926 1.122436 -1.211149 29 1 0 -2.183545 -2.044906 -0.334287 30 1 0 -0.050999 -2.175377 0.857970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399965 0.000000 3 C 2.509948 1.480787 0.000000 4 C 3.711779 2.509509 1.400361 0.000000 5 C 4.882074 3.786646 2.427560 1.387449 0.000000 6 C 5.173329 4.307120 2.826339 2.421722 1.397847 7 C 4.378815 3.785266 2.427497 2.772744 2.401890 8 C 3.024318 2.511754 1.403655 2.400899 2.771986 9 H 2.771364 2.720716 2.154015 3.386019 3.854855 10 H 5.057616 4.659776 3.411498 3.855119 3.377146 11 C 6.628849 5.801896 4.321213 3.810078 2.541416 12 O 7.147658 6.482768 5.031071 4.782550 3.632709 13 C 7.669210 6.699921 5.251944 4.379445 2.992102 14 H 7.771753 6.664555 5.275118 4.280894 2.960440 15 H 8.631751 7.712674 6.247601 5.445119 4.058774 16 H 7.610218 6.664675 5.274088 4.280588 2.960490 17 H 5.797595 4.640638 3.397442 2.131945 1.082542 18 H 3.987488 2.720455 2.152162 1.083034 2.137367 19 C 1.388110 2.427911 3.787568 4.881348 6.143024 20 C 2.426784 2.836605 4.317388 5.183088 6.540385 21 C 2.765243 2.427987 3.788188 4.383201 5.754718 22 C 2.394174 1.399760 2.510595 3.023679 4.381173 23 H 3.381999 2.152772 2.723880 2.773794 4.035080 24 H 3.849966 3.402748 4.648691 5.042152 6.387572 25 C 3.810598 4.343482 5.824220 6.661671 8.029368 26 H 4.067453 4.855376 6.312049 7.201696 8.549832 27 H 4.291841 4.832659 6.285174 7.210418 8.549826 28 H 4.558330 4.855706 6.312596 6.964088 8.350470 29 H 2.138785 3.402604 4.647754 5.802082 7.003627 30 H 1.083391 2.152760 2.722567 3.989660 4.951261 6 7 8 9 10 6 C 0.000000 7 C 1.399231 0.000000 8 C 2.419694 1.383338 0.000000 9 H 3.395049 2.134434 1.083153 0.000000 10 H 2.137222 1.082487 2.149530 2.469233 0.000000 11 C 1.495489 2.492064 3.773912 4.626152 2.657750 12 O 2.361165 2.796608 4.179554 4.820054 2.458060 13 C 2.594710 3.866546 5.014196 5.965223 4.165781 14 H 2.886540 4.201141 5.213163 6.200868 4.628161 15 H 3.489183 4.621605 5.872968 6.754620 4.706672 16 H 2.886046 4.200453 5.212381 6.207639 4.631135 17 H 2.157885 3.391019 3.854341 4.937269 4.280232 18 H 3.396166 3.855493 3.387206 4.288750 4.937846 19 C 6.531130 5.751279 4.382837 4.033593 6.404986 20 C 7.143707 6.536134 5.182072 4.991759 7.296387 21 C 6.531094 6.140026 4.881863 4.944510 7.013909 22 C 5.173059 4.879810 3.712960 3.986141 5.812063 23 H 4.989621 4.950646 3.992558 4.471025 5.939415 24 H 7.274513 7.001396 5.803572 5.927086 7.905705 25 C 8.650458 8.018952 6.653434 6.378648 8.743477 26 H 9.114691 8.425577 7.058122 6.714656 9.102659 27 H 9.081848 8.361926 6.990987 6.608865 9.016192 28 H 9.114880 8.623743 7.293555 7.145536 9.424801 29 H 7.274575 6.384741 5.042377 4.530746 6.921697 30 H 4.990036 4.034425 2.775993 2.329188 4.552419 11 12 13 14 15 11 C 0.000000 12 O 1.216716 0.000000 13 C 1.516467 2.375649 0.000000 14 H 2.163446 3.096202 1.093101 0.000000 15 H 2.130763 2.479580 1.087793 1.779867 0.000000 16 H 2.163425 3.096582 1.093113 1.762152 1.779847 17 H 2.775500 3.982193 2.629926 2.419383 3.710668 18 H 4.676690 5.732548 4.990850 4.765712 6.078109 19 C 7.998950 8.529525 9.001361 9.051673 9.983273 20 C 8.638352 9.288665 9.502643 9.404950 10.531959 21 C 8.011551 8.778296 8.730795 8.504583 9.785707 22 C 6.643898 7.443684 7.348292 7.125058 8.401364 23 H 6.386002 7.282509 6.918262 6.554899 7.979730 24 H 8.724511 9.551227 9.328584 8.997755 10.394078 25 C 10.144946 10.783719 11.000509 10.881805 12.034327 26 H 10.599713 11.195631 11.495042 11.465584 12.515433 27 H 10.563950 11.137927 11.484389 11.332587 12.497728 28 H 10.606846 11.335326 11.341845 11.152670 12.401168 29 H 8.703857 9.139902 9.777011 9.907238 10.724343 30 H 6.358145 6.735687 7.510933 7.757291 8.404726 16 17 18 19 20 16 H 0.000000 17 H 2.413590 0.000000 18 H 4.755795 2.439314 0.000000 19 C 8.914097 6.997174 4.947395 0.000000 20 C 9.407180 7.276512 4.997519 1.396120 0.000000 21 C 8.651613 6.380812 4.037936 2.388740 1.395927 22 C 7.298798 5.033099 2.773941 2.765088 2.426695 23 H 6.892417 4.522694 2.327604 3.848235 3.398878 24 H 9.245595 6.894002 4.533547 3.376423 2.148318 25 C 10.888598 8.732493 6.398044 2.529367 1.507074 26 H 11.328692 9.277092 6.978472 2.699619 2.159521 27 H 11.465685 9.298950 7.027458 3.045384 2.156781 28 H 11.182428 8.947004 6.537471 3.392883 2.159787 29 H 9.678434 7.889927 5.928205 1.084800 2.148526 30 H 7.458567 5.928436 4.469237 2.137408 3.399011 21 22 23 24 25 21 C 0.000000 22 C 1.388287 0.000000 23 H 2.137468 1.083434 0.000000 24 H 1.084811 2.139078 2.446880 0.000000 25 C 2.529606 3.810886 4.666195 2.731957 0.000000 26 H 3.386597 4.553086 5.485399 3.709340 1.091598 27 H 3.060450 4.303944 5.114439 3.171934 1.094738 28 H 2.692473 4.062339 4.745002 2.489341 1.091505 29 H 3.376363 3.849744 4.932978 4.279801 2.731784 30 H 3.848249 3.381774 4.287128 4.933028 4.666194 26 27 28 29 30 26 H 0.000000 27 H 1.761200 0.000000 28 H 1.767605 1.761605 0.000000 29 H 2.499945 3.152383 3.716983 0.000000 30 H 4.748112 5.107108 5.488663 2.446681 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2346059 0.2020651 0.1885776 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4398910007 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.40D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000022 -0.000074 0.000025 Rot= 1.000000 0.000038 0.000002 0.000025 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) = -655.459108687 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0043 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 0.000173911 0.000055569 -0.000291056 2 6 -0.000182730 -0.000158895 0.000305561 3 6 -0.000131778 0.000254674 0.000259913 4 6 0.000145826 -0.000153099 -0.000271640 5 6 -0.000001947 0.000001715 -0.000001732 6 6 -0.000002571 -0.000004104 0.000000980 7 6 0.000005657 0.000002293 0.000001491 8 6 -0.000002227 -0.000000503 0.000000031 9 1 -0.000000387 0.000000742 0.000000154 10 1 -0.000001183 0.000000068 0.000000983 11 6 0.000002445 0.000002102 0.000000200 12 8 -0.000001597 0.000000128 -0.000000348 13 6 -0.000001300 -0.000002712 -0.000000036 14 1 0.000000052 0.000000850 -0.000000267 15 1 0.000000084 0.000000825 -0.000000032 16 1 0.000000086 0.000000359 -0.000000119 17 1 -0.000000401 -0.000000144 -0.000000117 18 1 -0.000001921 0.000000947 -0.000000975 19 6 -0.000002897 0.000001439 -0.000002009 20 6 -0.000001679 0.000000370 0.000001154 21 6 0.000001940 -0.000000575 0.000000734 22 6 -0.000002432 0.000000217 -0.000002752 23 1 0.000003034 0.000000374 0.000000347 24 1 0.000000006 0.000000195 -0.000000238 25 6 0.000002281 0.000000329 0.000002222 26 1 -0.000000001 -0.000001044 -0.000000969 27 1 0.000000261 -0.000000424 -0.000000731 28 1 -0.000000254 -0.000000589 -0.000001171 29 1 0.000000456 -0.000000937 0.000000639 30 1 -0.000000734 -0.000000171 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305561 RMS 0.000077352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318677 RMS 0.000040653 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 13 out of 31 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= -1.14D-08 DEPred=-1.07D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.72D-03 DXMaxT set to 9.93D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00005 0.00142 0.00424 0.01405 0.01683 Eigenvalues --- 0.01719 0.01789 0.01925 0.01999 0.02090 Eigenvalues --- 0.02149 0.02168 0.02198 0.02211 0.02254 Eigenvalues --- 0.02350 0.02417 0.02487 0.02540 0.02618 Eigenvalues --- 0.02676 0.03558 0.06758 0.06821 0.07038 Eigenvalues --- 0.07146 0.12424 0.13155 0.13408 0.14484 Eigenvalues --- 0.14747 0.14922 0.15597 0.15946 0.15981 Eigenvalues --- 0.15995 0.16008 0.16025 0.16131 0.16209 Eigenvalues --- 0.17912 0.19620 0.20331 0.21004 0.22054 Eigenvalues --- 0.22268 0.22978 0.23180 0.23906 0.24416 Eigenvalues --- 0.25776 0.27386 0.30655 0.31238 0.31875 Eigenvalues --- 0.32617 0.32822 0.33306 0.34201 0.34302 Eigenvalues --- 0.34461 0.34514 0.34634 0.35087 0.35372 Eigenvalues --- 0.35396 0.35588 0.35676 0.35706 0.35868 Eigenvalues --- 0.35988 0.36449 0.42083 0.42521 0.42900 Eigenvalues --- 0.43625 0.45463 0.45941 0.46447 0.46766 Eigenvalues --- 0.47945 0.50309 0.892641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.72D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41334 0.41203 0.40663 0.40651 0.40533 D61 A39 A38 A49 A51 1 0.40521 -0.00770 0.00756 0.00531 -0.00505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.55305771D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.18514 -0.16099 -0.02415 Iteration 1 RMS(Cart)= 0.00028333 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64555 -0.00000 0.00001 -0.00000 0.00000 2.64555 R2 2.62315 0.00000 -0.00000 0.00000 -0.00000 2.62315 R3 2.04731 -0.00000 -0.00000 0.00000 -0.00000 2.04731 R4 2.79828 -0.00000 0.00001 -0.00002 -0.00001 2.79827 R5 2.64516 -0.00000 -0.00001 0.00000 -0.00001 2.64516 R6 2.64630 -0.00000 -0.00000 0.00000 -0.00000 2.64630 R7 2.65252 -0.00000 -0.00000 -0.00000 -0.00000 2.65252 R8 2.62190 -0.00000 0.00000 -0.00001 -0.00001 2.62189 R9 2.04664 0.00000 -0.00000 0.00001 0.00000 2.04664 R10 2.64155 0.00000 -0.00000 0.00001 0.00001 2.64156 R11 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R12 2.64416 -0.00000 -0.00000 -0.00001 -0.00001 2.64415 R13 2.82606 -0.00000 0.00000 -0.00000 0.00000 2.82606 R14 2.61413 0.00000 0.00000 0.00001 0.00001 2.61414 R15 2.04560 0.00000 0.00000 0.00000 0.00000 2.04560 R16 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 R17 2.29926 -0.00000 0.00000 -0.00000 -0.00000 2.29926 R18 2.86571 -0.00000 -0.00001 -0.00000 -0.00001 2.86570 R19 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R20 2.05563 -0.00000 -0.00000 0.00000 -0.00000 2.05563 R21 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R22 2.63828 -0.00000 0.00001 -0.00000 0.00001 2.63829 R23 2.04997 0.00000 0.00000 0.00000 0.00000 2.04998 R24 2.63792 0.00000 -0.00001 0.00000 -0.00001 2.63791 R25 2.84796 -0.00000 -0.00000 -0.00000 -0.00001 2.84795 R26 2.62348 -0.00000 0.00001 -0.00001 0.00000 2.62349 R27 2.05000 0.00000 -0.00000 0.00000 -0.00000 2.04999 R28 2.04739 0.00000 -0.00000 0.00001 0.00000 2.04740 R29 2.06282 0.00000 0.00001 0.00000 0.00001 2.06283 R30 2.06875 -0.00000 0.00000 -0.00000 -0.00000 2.06875 R31 2.06265 0.00000 -0.00001 0.00000 -0.00001 2.06264 A1 2.11373 -0.00000 -0.00000 -0.00001 -0.00001 2.11372 A2 2.08833 0.00000 0.00002 -0.00001 0.00001 2.08834 A3 2.08065 -0.00000 -0.00002 0.00001 -0.00000 2.08065 A4 2.11517 0.00000 -0.00001 0.00001 0.00000 2.11518 A5 2.05167 0.00000 -0.00000 0.00001 0.00001 2.05167 A6 2.11634 -0.00000 0.00001 -0.00002 -0.00001 2.11633 A7 2.11407 -0.00000 0.00002 -0.00003 -0.00002 2.11405 A8 2.11323 0.00000 -0.00001 0.00002 0.00001 2.11323 A9 2.05588 0.00000 -0.00000 0.00001 0.00001 2.05588 A10 2.11355 -0.00000 0.00000 -0.00001 -0.00001 2.11354 A11 2.08725 -0.00000 0.00001 -0.00002 -0.00001 2.08724 A12 2.08203 0.00000 -0.00001 0.00003 0.00001 2.08204 A13 2.10824 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A14 2.07387 -0.00000 -0.00000 0.00000 0.00000 2.07388 A15 2.10103 0.00000 -0.00000 -0.00000 -0.00000 2.10103 A16 2.06551 0.00000 -0.00000 0.00001 0.00001 2.06552 A17 2.14426 -0.00000 0.00000 -0.00000 -0.00000 2.14426 A18 2.07342 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A19 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A20 2.06545 0.00000 -0.00000 0.00001 0.00001 2.06546 A21 2.10897 -0.00000 0.00000 -0.00001 -0.00000 2.10896 A22 2.11448 -0.00000 0.00000 -0.00001 -0.00000 2.11447 A23 2.08528 -0.00000 0.00000 -0.00001 -0.00000 2.08528 A24 2.08310 0.00000 -0.00001 0.00001 0.00001 2.08311 A25 2.10670 -0.00000 -0.00000 -0.00001 -0.00001 2.10669 A26 2.07629 0.00000 -0.00000 0.00000 0.00000 2.07629 A27 2.10020 0.00000 0.00000 0.00000 0.00001 2.10021 A28 1.93662 0.00000 0.00000 -0.00000 -0.00000 1.93662 A29 1.89699 0.00000 0.00000 0.00000 0.00001 1.89699 A30 1.93658 0.00000 -0.00000 0.00000 0.00000 1.93658 A31 1.90932 -0.00000 0.00000 -0.00000 -0.00000 1.90932 A32 1.87482 -0.00000 -0.00000 -0.00000 -0.00000 1.87482 A33 1.90927 -0.00000 0.00000 -0.00000 -0.00000 1.90927 A34 2.11698 0.00000 0.00000 -0.00000 0.00000 2.11698 A35 2.08100 -0.00000 -0.00001 -0.00000 -0.00001 2.08100 A36 2.08516 0.00000 0.00000 0.00000 0.00001 2.08517 A37 2.05323 0.00000 -0.00000 0.00001 0.00000 2.05323 A38 2.11461 -0.00000 -0.00002 -0.00001 -0.00003 2.11458 A39 2.11517 0.00000 0.00003 0.00000 0.00003 2.11520 A40 2.11687 -0.00000 0.00000 -0.00000 -0.00000 2.11687 A41 2.08509 0.00000 0.00000 -0.00000 0.00000 2.08509 A42 2.08121 0.00000 -0.00000 0.00001 0.00000 2.08121 A43 2.11387 -0.00000 0.00000 -0.00001 -0.00000 2.11387 A44 2.08859 -0.00000 0.00000 -0.00002 -0.00002 2.08857 A45 2.08043 0.00000 -0.00001 0.00002 0.00002 2.08045 A46 1.94434 -0.00000 -0.00001 -0.00000 -0.00001 1.94433 A47 1.93714 0.00000 0.00000 0.00001 0.00001 1.93715 A48 1.94482 0.00000 0.00001 0.00000 0.00001 1.94483 A49 1.87320 -0.00000 -0.00002 0.00000 -0.00002 1.87318 A50 1.88720 -0.00000 0.00000 -0.00001 -0.00001 1.88719 A51 1.87394 -0.00000 0.00001 0.00000 0.00002 1.87396 D1 -3.14076 0.00007 -0.00002 0.00005 0.00003 -3.14073 D2 0.00309 -0.00006 -0.00000 0.00000 -0.00000 0.00309 D3 -0.03274 0.00007 -0.00000 0.00002 0.00002 -0.03273 D4 3.11111 -0.00005 0.00002 -0.00003 -0.00001 3.11109 D5 -0.00750 0.00002 0.00000 -0.00001 -0.00001 -0.00751 D6 3.12456 0.00002 0.00001 -0.00002 -0.00001 3.12454 D7 -3.11566 0.00002 -0.00002 0.00003 0.00000 -3.11566 D8 0.01639 0.00001 -0.00001 0.00001 0.00000 0.01639 D9 2.51327 -0.00032 0.00000 0.00000 0.00000 2.51327 D10 -0.63379 -0.00019 0.00001 -0.00002 -0.00001 -0.63380 D11 -0.63066 -0.00019 -0.00002 0.00005 0.00003 -0.63063 D12 2.50546 -0.00007 -0.00001 0.00004 0.00002 2.50548 D13 0.00128 0.00006 -0.00000 0.00001 0.00001 0.00129 D14 3.11673 0.00005 0.00002 0.00001 0.00003 3.11676 D15 -3.13806 -0.00006 0.00002 -0.00004 -0.00002 -3.13807 D16 -0.02260 -0.00007 0.00004 -0.00004 -0.00000 -0.02261 D17 3.13810 0.00006 0.00001 -0.00001 -0.00000 3.13810 D18 -0.03241 0.00007 0.00002 0.00000 0.00002 -0.03239 D19 0.00181 -0.00006 -0.00000 0.00001 0.00001 0.00182 D20 3.11448 -0.00005 0.00001 0.00002 0.00003 3.11451 D21 -3.13823 -0.00006 -0.00001 0.00000 -0.00001 -3.13824 D22 -0.02431 -0.00007 0.00002 -0.00002 0.00000 -0.02431 D23 -0.00194 0.00006 -0.00000 -0.00001 -0.00001 -0.00195 D24 3.11199 0.00005 0.00003 -0.00003 -0.00001 3.11198 D25 -0.00049 0.00002 0.00001 0.00000 0.00001 -0.00048 D26 3.13121 0.00002 0.00001 -0.00000 0.00001 3.13122 D27 -3.11325 0.00002 -0.00001 -0.00000 -0.00001 -3.11326 D28 0.01846 0.00001 -0.00000 -0.00001 -0.00001 0.01844 D29 -0.00074 0.00001 -0.00001 -0.00001 -0.00002 -0.00076 D30 3.14155 -0.00000 -0.00003 0.00001 -0.00002 3.14154 D31 -3.13229 0.00002 -0.00001 -0.00000 -0.00002 -3.13231 D32 0.01001 0.00001 -0.00003 0.00002 -0.00002 0.00999 D33 0.00062 -0.00001 0.00000 0.00001 0.00001 0.00063 D34 -3.13094 -0.00002 -0.00001 0.00003 0.00002 -3.13092 D35 3.14153 0.00000 0.00002 -0.00001 0.00001 3.14154 D36 0.00997 -0.00001 0.00001 0.00001 0.00002 0.00999 D37 3.14014 0.00001 0.00002 -0.00001 0.00001 3.14015 D38 -0.00136 0.00001 0.00002 -0.00001 0.00001 -0.00136 D39 -0.00074 -0.00001 0.00000 0.00001 0.00001 -0.00073 D40 3.14094 -0.00001 -0.00000 0.00001 0.00001 3.14095 D41 0.00075 -0.00002 0.00000 0.00000 0.00001 0.00075 D42 -3.11321 -0.00002 -0.00002 0.00002 -0.00000 -3.11321 D43 3.13206 -0.00002 0.00002 -0.00002 -0.00001 3.13205 D44 0.01810 -0.00001 -0.00001 -0.00000 -0.00001 0.01809 D45 1.04203 -0.00000 -0.00001 0.00000 -0.00001 1.04202 D46 -3.14097 -0.00000 -0.00001 0.00000 -0.00001 -3.14098 D47 -1.04087 0.00000 -0.00001 0.00001 -0.00000 -1.04087 D48 -2.09948 -0.00000 -0.00001 0.00001 -0.00001 -2.09948 D49 0.00071 -0.00000 -0.00001 0.00000 -0.00001 0.00070 D50 2.10081 0.00000 -0.00001 0.00001 -0.00000 2.10080 D51 0.00720 0.00001 0.00000 0.00000 0.00001 0.00721 D52 -3.11452 -0.00000 0.00001 -0.00003 -0.00003 -3.11455 D53 -3.12484 0.00002 -0.00001 0.00002 0.00001 -3.12483 D54 0.03663 0.00001 -0.00000 -0.00002 -0.00003 0.03660 D55 -0.00281 -0.00001 -0.00001 0.00001 0.00000 -0.00281 D56 -3.13782 -0.00002 -0.00001 0.00000 -0.00001 -3.13783 D57 3.11890 0.00000 -0.00001 0.00005 0.00004 3.11894 D58 -0.01611 -0.00001 -0.00001 0.00004 0.00003 -0.01609 D59 -0.54431 0.00001 -0.00104 0.00001 -0.00103 -0.54534 D60 1.54201 0.00000 -0.00107 0.00001 -0.00106 1.54095 D61 -2.65361 0.00001 -0.00105 0.00002 -0.00103 -2.65464 D62 2.61787 -0.00001 -0.00104 -0.00003 -0.00107 2.61680 D63 -1.57900 -0.00001 -0.00107 -0.00003 -0.00109 -1.58010 D64 0.50857 -0.00000 -0.00105 -0.00002 -0.00106 0.50750 D65 -0.00138 -0.00002 0.00001 -0.00002 -0.00001 -0.00140 D66 -3.11695 -0.00002 -0.00001 -0.00002 -0.00003 -3.11698 D67 3.13365 -0.00002 0.00001 -0.00001 -0.00000 3.13364 D68 0.01808 -0.00001 -0.00001 -0.00001 -0.00002 0.01806 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001915 0.001800 NO RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-3.996055D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3881 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4808 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3998 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4004 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4037 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3874 -DE/DX = 0.0 ! ! R9 R(4,18) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3992 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4955 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3833 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0832 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2167 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3961 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3959 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5071 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3883 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0834 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.1076 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.6523 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.2126 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1906 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.5518 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.2575 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1273 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.0789 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.7931 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0974 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.5906 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.2916 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.793 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.8243 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3803 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.345 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.8569 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.7981 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.821 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3417 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.8348 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.1505 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.4778 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.353 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7049 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9625 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3327 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9603 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6893 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9579 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.396 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4195 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3931 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2941 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2328 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4709 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.6414 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.158 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1906 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2877 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4668 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2444 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.1159 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.6673 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.2001 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4026 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9902 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4299 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3264 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1284 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3689 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.9522 -DE/DX = 0.0001 ! ! D2 D(19,1,2,22) 0.177 -DE/DX = -0.0001 ! ! D3 D(30,1,2,3) -1.876 -DE/DX = 0.0001 ! ! D4 D(30,1,2,22) 178.2532 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) -0.4299 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) 179.0238 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) -178.5144 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) 0.9393 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 144.0 -DE/DX = -0.0003 ! ! D10 D(1,2,3,8) -36.3137 -DE/DX = -0.0002 ! ! D11 D(22,2,3,4) -36.1341 -DE/DX = -0.0002 ! ! D12 D(22,2,3,8) 143.5522 -DE/DX = -0.0001 ! ! D13 D(1,2,22,21) 0.0734 -DE/DX = 0.0001 ! ! D14 D(1,2,22,23) 178.5755 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) -179.7973 -DE/DX = -0.0001 ! ! D16 D(3,2,22,23) -1.2952 -DE/DX = -0.0001 ! ! D17 D(2,3,4,5) 179.8001 -DE/DX = 0.0001 ! ! D18 D(2,3,4,18) -1.8572 -DE/DX = 0.0001 ! ! D19 D(8,3,4,5) 0.1038 -DE/DX = -0.0001 ! ! D20 D(8,3,4,18) 178.4465 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.8075 -DE/DX = -0.0001 ! ! D22 D(2,3,8,9) -1.3928 -DE/DX = -0.0001 ! ! D23 D(4,3,8,7) -0.1111 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 178.3036 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0282 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) 179.405 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) -178.3758 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) 1.0574 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0427 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9978 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.4671 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) 0.5734 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.0355 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.3899 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) 179.9967 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.5713 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) 179.9169 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0782 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.0425 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.9625 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.0427 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -178.3739 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.4537 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 1.0371 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.7039 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9644 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6376 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.2911 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0406 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3673 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.4125 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.4489 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.04 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 2.0987 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.161 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) -179.7841 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.6999 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -0.9231 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -31.1865 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 88.3506 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.0405 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.9927 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -90.4702 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 29.1386 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.0793 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -178.5883 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) 179.5447 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 1.0356 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03866316 RMS(Int)= 0.01315123 Iteration 2 RMS(Cart)= 0.00203061 RMS(Int)= 0.01313574 Iteration 3 RMS(Cart)= 0.00001825 RMS(Int)= 0.01313574 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.01313574 Iteration 1 RMS(Cart)= 0.02397852 RMS(Int)= 0.00775051 Iteration 2 RMS(Cart)= 0.01418095 RMS(Int)= 0.00863651 Iteration 3 RMS(Cart)= 0.00837452 RMS(Int)= 0.00983791 Iteration 4 RMS(Cart)= 0.00494237 RMS(Int)= 0.01070605 Iteration 5 RMS(Cart)= 0.00291578 RMS(Int)= 0.01126002 Iteration 6 RMS(Cart)= 0.00171982 RMS(Int)= 0.01159907 Iteration 7 RMS(Cart)= 0.00101429 RMS(Int)= 0.01180289 Iteration 8 RMS(Cart)= 0.00059815 RMS(Int)= 0.01192436 Iteration 9 RMS(Cart)= 0.00035273 RMS(Int)= 0.01199642 Iteration 10 RMS(Cart)= 0.00020800 RMS(Int)= 0.01203906 Iteration 11 RMS(Cart)= 0.00012265 RMS(Int)= 0.01206425 Iteration 12 RMS(Cart)= 0.00007232 RMS(Int)= 0.01207912 Iteration 13 RMS(Cart)= 0.00004265 RMS(Int)= 0.01208790 Iteration 14 RMS(Cart)= 0.00002515 RMS(Int)= 0.01209308 Iteration 15 RMS(Cart)= 0.00001483 RMS(Int)= 0.01209613 Iteration 16 RMS(Cart)= 0.00000874 RMS(Int)= 0.01209793 Iteration 17 RMS(Cart)= 0.00000516 RMS(Int)= 0.01209899 Iteration 18 RMS(Cart)= 0.00000304 RMS(Int)= 0.01209962 Iteration 19 RMS(Cart)= 0.00000179 RMS(Int)= 0.01209999 Iteration 20 RMS(Cart)= 0.00000106 RMS(Int)= 0.01210021 Iteration 21 RMS(Cart)= 0.00000062 RMS(Int)= 0.01210033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586682 -1.243720 0.805424 2 6 0 0.081432 -0.094590 1.247958 3 6 0 1.370820 -0.187684 1.970144 4 6 0 2.274149 0.883232 1.980080 5 6 0 3.458104 0.817680 2.700574 6 6 0 3.774891 -0.315514 3.454726 7 6 0 2.864138 -1.377435 3.471338 8 6 0 1.683940 -1.310531 2.752711 9 1 0 0.979738 -2.131521 2.812101 10 1 0 3.099424 -2.246717 4.072027 11 6 0 5.036522 -0.435310 4.248814 12 8 0 5.270162 -1.438807 4.896072 13 6 0 6.024369 0.715510 4.236308 14 1 0 5.562993 1.631107 4.615709 15 1 0 6.873782 0.452652 4.862992 16 1 0 6.372545 0.920986 3.220543 17 1 0 4.137712 1.659861 2.665622 18 1 0 2.061397 1.766755 1.390761 19 6 0 -1.818924 -1.159595 0.171639 20 6 0 -2.451012 0.069597 -0.023858 21 6 0 -1.799054 1.213687 0.439712 22 6 0 -0.564245 1.134897 1.069505 23 1 0 -0.104372 2.041382 1.445300 24 1 0 -2.269797 2.183267 0.315981 25 6 0 -3.804634 0.154367 -0.681237 26 1 0 -3.941496 -0.641845 -1.415891 27 1 0 -4.606576 0.057256 0.058151 28 1 0 -3.942408 1.111465 -1.187886 29 1 0 -2.296414 -2.067897 -0.181509 30 1 0 -0.120198 -2.214219 0.926436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400968 0.000000 3 C 2.510696 1.480790 0.000000 4 C 3.753411 2.510009 1.401058 0.000000 5 C 4.919478 3.787380 2.429206 1.387501 0.000000 6 C 5.186876 4.308163 2.828406 2.421528 1.397579 7 C 4.362698 3.785837 2.428804 2.771741 2.401125 8 C 2.992008 2.512135 1.404009 2.399563 2.771221 9 H 2.696036 2.720769 2.154145 3.384745 3.853898 10 H 5.026338 4.659967 3.412565 3.854076 3.376399 11 C 6.643108 5.802942 4.323312 3.810041 2.541345 12 O 7.146613 6.483716 5.033014 4.782360 3.632561 13 C 7.701659 6.701119 5.254216 4.379823 2.992429 14 H 7.784690 6.660877 5.280277 4.280461 2.959723 15 H 8.660257 7.713881 6.249895 5.445475 4.059082 16 H 7.677864 6.670876 5.273509 4.282175 2.962263 17 H 5.849018 4.641258 3.398942 2.132132 1.082754 18 H 4.051900 2.721260 2.152304 1.083131 2.137088 19 C 1.388230 2.429826 3.788628 4.919030 6.176744 20 C 2.426569 2.838617 4.318407 5.196626 6.549795 21 C 2.764496 2.429214 3.788689 4.367256 5.736378 22 C 2.393336 1.400136 2.510945 2.991482 4.352046 23 H 3.381413 2.153100 2.724039 2.699011 3.970440 24 H 3.849243 3.403747 4.648845 5.010665 6.352950 25 C 3.810514 4.345720 5.825130 6.675736 8.038905 26 H 4.068325 4.855876 6.316027 7.245186 8.592414 27 H 4.290746 4.839020 6.280523 7.191691 8.520546 28 H 4.558626 4.855841 6.315959 6.980951 8.365047 29 H 2.139273 3.404625 4.649023 5.854202 7.053187 30 H 1.083568 2.153337 2.723840 4.054291 5.014402 6 7 8 9 10 6 C 0.000000 7 C 1.399079 0.000000 8 C 2.419703 1.383391 0.000000 9 H 3.394662 2.134058 1.083260 0.000000 10 H 2.137022 1.082515 2.149566 2.468553 0.000000 11 C 1.495540 2.492252 3.774142 4.625881 2.657969 12 O 2.361166 2.796888 4.179885 4.819806 2.458429 13 C 2.595002 3.866867 5.014503 5.965087 4.166184 14 H 2.886958 4.200562 5.212586 6.198113 4.626261 15 H 3.489473 4.622030 5.873378 6.754544 4.707229 16 H 2.886448 4.201732 5.213594 6.210233 4.633864 17 H 2.157876 3.390624 3.853805 4.936480 4.279880 18 H 3.395858 3.854753 3.386306 4.287977 4.937068 19 C 6.540787 5.732935 4.353707 3.968525 6.370636 20 C 7.142179 6.523888 5.168357 4.965645 7.276601 21 C 6.519020 6.135962 4.883942 4.953820 7.011647 22 C 5.159560 4.882051 3.723927 4.011235 5.820044 23 H 4.964013 4.960361 4.017798 4.522892 5.962532 24 H 7.254921 6.999441 5.811739 5.950419 7.909562 25 C 8.647321 8.003925 6.637948 6.349716 8.719216 26 H 9.130828 8.410871 7.033484 6.656845 9.070138 27 H 9.051224 8.337850 6.978687 6.601657 8.988989 28 H 9.118487 8.615803 7.283553 7.123508 9.409116 29 H 7.290665 6.360136 5.002646 4.438346 6.873108 30 H 5.016876 4.010361 2.721552 2.184589 4.501307 11 12 13 14 15 11 C 0.000000 12 O 1.216773 0.000000 13 C 1.516702 2.375963 0.000000 14 H 2.163761 3.096567 1.093220 0.000000 15 H 2.131013 2.479982 1.087809 1.779908 0.000000 16 H 2.163756 3.096978 1.093264 1.762423 1.779948 17 H 2.775626 3.982348 2.630272 2.415593 3.711046 18 H 4.676422 5.732277 4.990732 4.762338 6.078018 19 C 8.009063 8.523695 9.030770 9.057068 10.008560 20 C 8.635613 9.278875 9.507803 9.390856 10.534696 21 C 7.997096 8.767479 8.710240 8.474251 9.765381 22 C 6.628887 7.436858 7.322183 7.096818 8.377365 23 H 6.357867 7.273593 6.863609 6.506830 7.930908 24 H 8.700944 9.536647 9.290666 8.952382 10.357383 25 C 10.139978 10.770166 11.004837 10.862358 12.035614 26 H 10.617737 11.195118 11.537254 11.483981 12.553586 27 H 10.525854 11.099262 11.441472 11.254709 12.451564 28 H 10.609967 11.330925 11.354088 11.149188 12.411169 29 H 8.721528 9.134038 9.823436 9.923014 10.765345 30 H 6.387055 6.739084 7.569298 7.790759 8.457212 16 17 18 19 20 16 H 0.000000 17 H 2.418336 0.000000 18 H 4.759141 2.438808 0.000000 19 C 8.984698 7.046333 5.010656 0.000000 20 C 9.439606 7.292018 5.024274 1.395947 0.000000 21 C 8.636766 6.356017 4.014158 2.388456 1.396025 22 C 7.265795 4.993153 2.719640 2.764974 2.426973 23 H 6.808614 4.430578 2.183792 3.848137 3.398982 24 H 9.204342 6.844775 4.481951 3.376218 2.148472 25 C 10.926415 8.749219 6.426763 2.529216 1.507191 26 H 11.415709 9.339711 7.050771 2.700671 2.159964 27 H 11.458091 9.264439 7.011426 3.043782 2.157159 28 H 11.219126 8.968757 6.566925 3.393406 2.159794 29 H 9.780503 7.962432 6.013909 1.085229 2.148868 30 H 7.566251 6.013574 4.563234 2.137199 3.398760 21 22 23 24 25 21 C 0.000000 22 C 1.388381 0.000000 23 H 2.137343 1.083706 0.000000 24 H 1.084894 2.139109 2.446337 0.000000 25 C 2.530026 3.811385 4.666361 2.732508 0.000000 26 H 3.387671 4.554100 5.487225 3.711497 1.091971 27 H 3.060245 4.304020 5.111827 3.169690 1.095097 28 H 2.693230 4.063047 4.746466 2.491586 1.091655 29 H 3.376695 3.850108 4.933328 4.280256 2.731832 30 H 3.847856 3.381453 4.287145 4.932678 4.665820 26 27 28 29 30 26 H 0.000000 27 H 1.761781 0.000000 28 H 1.768073 1.762125 0.000000 29 H 2.502722 3.148104 3.718928 0.000000 30 H 4.749860 5.103048 5.489974 2.446399 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2275096 0.2026960 0.1881787 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.6086147440 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.52D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 9.66D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.014845 -0.004635 -0.030798 Rot= 1.000000 -0.000664 0.000066 -0.000115 Ang= -0.08 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) = -655.458249806 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0043 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 0.001306707 0.000629568 -0.003210583 2 6 -0.002870868 -0.002330520 0.004819480 3 6 -0.002440774 0.003967929 0.004706149 4 6 0.001903898 -0.001505590 -0.002570371 5 6 -0.000389308 0.000387451 -0.000452083 6 6 0.000347755 -0.000090604 0.000280926 7 6 -0.000342219 -0.000019866 -0.000125639 8 6 0.001048410 -0.001159641 -0.001563700 9 1 0.000710309 0.000104929 0.000309508 10 1 -0.000071012 0.000026623 0.000022771 11 6 -0.000121758 0.000040646 -0.000071712 12 8 0.000038522 0.000008902 -0.000004637 13 6 -0.000056348 -0.000004765 -0.000054681 14 1 0.000033529 -0.000064222 -0.000028186 15 1 -0.000013841 -0.000007646 -0.000002573 16 1 -0.000042465 -0.000016765 0.000084091 17 1 -0.000152048 -0.000062931 0.000101842 18 1 0.000742725 -0.000264390 0.000034163 19 6 0.000434741 -0.000493597 0.000296918 20 6 -0.000194817 0.000210306 -0.000042389 21 6 0.000177555 -0.000061334 0.000162716 22 6 0.000858223 0.000453001 -0.001861637 23 1 -0.000696241 -0.000226477 -0.000445265 24 1 0.000010841 -0.000061787 0.000067007 25 6 -0.000077827 -0.000030236 -0.000034575 26 1 0.000045663 0.000184545 0.000167067 27 1 0.000157210 0.000020989 -0.000149591 28 1 -0.000019613 -0.000110757 0.000041165 29 1 0.000066409 0.000239301 0.000201700 30 1 -0.000393358 0.000236937 -0.000677881 ------------------------------------------------------------------- Cartesian Forces: Max 0.004819480 RMS 0.001152018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003036128 RMS 0.000514469 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 14 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00005 0.00142 0.00424 0.01414 0.01684 Eigenvalues --- 0.01720 0.01791 0.01925 0.02000 0.02091 Eigenvalues --- 0.02149 0.02169 0.02198 0.02211 0.02255 Eigenvalues --- 0.02350 0.02420 0.02488 0.02543 0.02621 Eigenvalues --- 0.02682 0.03558 0.06758 0.06822 0.07038 Eigenvalues --- 0.07145 0.12425 0.13157 0.13405 0.14483 Eigenvalues --- 0.14745 0.14922 0.15594 0.15945 0.15981 Eigenvalues --- 0.15995 0.16007 0.16025 0.16131 0.16204 Eigenvalues --- 0.17887 0.19584 0.20324 0.20998 0.22044 Eigenvalues --- 0.22259 0.22968 0.23179 0.23884 0.24373 Eigenvalues --- 0.25765 0.27382 0.30654 0.31239 0.31875 Eigenvalues --- 0.32619 0.32811 0.33313 0.34201 0.34301 Eigenvalues --- 0.34461 0.34514 0.34634 0.35087 0.35372 Eigenvalues --- 0.35396 0.35588 0.35676 0.35706 0.35868 Eigenvalues --- 0.35987 0.36450 0.42084 0.42514 0.42892 Eigenvalues --- 0.43621 0.45463 0.45940 0.46445 0.46762 Eigenvalues --- 0.47945 0.50301 0.892641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.60897217D-04 EMin= 4.71682373D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03766685 RMS(Int)= 0.00042909 Iteration 2 RMS(Cart)= 0.00081719 RMS(Int)= 0.00007103 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007103 Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000869 RMS(Int)= 0.00001023 Iteration 4 RMS(Cart)= 0.00000512 RMS(Int)= 0.00001113 Iteration 5 RMS(Cart)= 0.00000301 RMS(Int)= 0.00001170 Iteration 6 RMS(Cart)= 0.00000178 RMS(Int)= 0.00001205 Iteration 7 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001226 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64745 0.00011 0.00000 0.00042 0.00044 2.64789 R2 2.62337 -0.00052 0.00000 -0.00124 -0.00125 2.62213 R3 2.04765 -0.00046 0.00000 -0.00143 -0.00143 2.04621 R4 2.79829 0.00128 0.00000 0.00214 0.00214 2.80043 R5 2.64587 0.00052 0.00000 0.00159 0.00162 2.64749 R6 2.64762 0.00039 0.00000 0.00098 0.00100 2.64862 R7 2.65319 0.00060 0.00000 0.00171 0.00174 2.65494 R8 2.62200 -0.00046 0.00000 -0.00115 -0.00115 2.62084 R9 2.04682 -0.00038 0.00000 -0.00120 -0.00120 2.04562 R10 2.64104 0.00005 0.00000 0.00023 0.00020 2.64124 R11 2.04611 -0.00015 0.00000 -0.00036 -0.00036 2.04575 R12 2.64388 -0.00014 0.00000 -0.00021 -0.00024 2.64363 R13 2.82616 -0.00017 0.00000 -0.00128 -0.00128 2.82488 R14 2.61423 -0.00033 0.00000 -0.00092 -0.00092 2.61331 R15 2.04566 -0.00002 0.00000 -0.00003 -0.00003 2.04563 R16 2.04706 -0.00052 0.00000 -0.00152 -0.00152 2.04555 R17 2.29937 -0.00000 0.00000 0.00017 0.00017 2.29954 R18 2.86615 -0.00012 0.00000 -0.00042 -0.00042 2.86574 R19 2.06589 -0.00008 0.00000 -0.00020 -0.00020 2.06569 R20 2.05566 -0.00001 0.00000 -0.00002 -0.00002 2.05564 R21 2.06597 -0.00009 0.00000 -0.00027 -0.00027 2.06570 R22 2.63796 -0.00004 0.00000 0.00000 -0.00002 2.63793 R23 2.05079 -0.00030 0.00000 -0.00084 -0.00084 2.04994 R24 2.63811 -0.00039 0.00000 -0.00067 -0.00070 2.63741 R25 2.84818 -0.00010 0.00000 -0.00077 -0.00077 2.84741 R26 2.62366 -0.00034 0.00000 -0.00098 -0.00098 2.62268 R27 2.05015 -0.00007 0.00000 -0.00015 -0.00015 2.05000 R28 2.04791 -0.00064 0.00000 -0.00179 -0.00179 2.04612 R29 2.06353 -0.00025 0.00000 -0.00068 -0.00068 2.06284 R30 2.06943 -0.00022 0.00000 -0.00061 -0.00061 2.06882 R31 2.06293 -0.00011 0.00000 -0.00035 -0.00035 2.06258 A1 2.11509 0.00040 0.00000 0.00260 0.00263 2.11772 A2 2.08756 0.00033 0.00000 0.00403 0.00402 2.09157 A3 2.07990 -0.00072 0.00000 -0.00670 -0.00672 2.07318 A4 2.11500 0.00066 0.00000 0.00422 0.00388 2.11889 A5 2.04889 -0.00075 0.00000 -0.00405 -0.00431 2.04458 A6 2.11637 0.00022 0.00000 0.00315 0.00280 2.11918 A7 2.11392 0.00061 0.00000 0.00419 0.00381 2.11773 A8 2.11333 0.00022 0.00000 0.00315 0.00277 2.11610 A9 2.05279 -0.00068 0.00000 -0.00373 -0.00401 2.04879 A10 2.11500 0.00036 0.00000 0.00236 0.00240 2.11739 A11 2.08633 0.00038 0.00000 0.00435 0.00433 2.09066 A12 2.08137 -0.00074 0.00000 -0.00679 -0.00681 2.07456 A13 2.10823 0.00013 0.00000 0.00114 0.00111 2.10934 A14 2.07382 -0.00007 0.00000 -0.00106 -0.00105 2.07277 A15 2.10113 -0.00006 0.00000 -0.00009 -0.00008 2.10105 A16 2.06495 -0.00019 0.00000 -0.00218 -0.00223 2.06271 A17 2.14443 0.00015 0.00000 0.00119 0.00122 2.14564 A18 2.07379 0.00005 0.00000 0.00102 0.00104 2.07483 A19 2.10886 0.00016 0.00000 0.00112 0.00110 2.10996 A20 2.06531 -0.00003 0.00000 0.00033 0.00034 2.06565 A21 2.10891 -0.00013 0.00000 -0.00142 -0.00141 2.10750 A22 2.11587 0.00027 0.00000 0.00220 0.00223 2.11810 A23 2.08483 0.00045 0.00000 0.00448 0.00445 2.08928 A24 2.08227 -0.00072 0.00000 -0.00684 -0.00687 2.07540 A25 2.10656 0.00005 0.00000 0.00029 0.00029 2.10685 A26 2.07635 -0.00002 0.00000 -0.00021 -0.00021 2.07613 A27 2.10028 -0.00003 0.00000 -0.00008 -0.00008 2.10020 A28 1.93665 0.00001 0.00000 -0.00000 -0.00000 1.93665 A29 1.89703 -0.00001 0.00000 -0.00003 -0.00003 1.89700 A30 1.93659 -0.00001 0.00000 -0.00000 -0.00000 1.93659 A31 1.90921 0.00001 0.00000 0.00007 0.00007 1.90928 A32 1.87491 -0.00000 0.00000 -0.00009 -0.00009 1.87482 A33 1.90921 0.00001 0.00000 0.00005 0.00005 1.90926 A34 2.11673 0.00014 0.00000 0.00103 0.00101 2.11774 A35 2.08105 -0.00006 0.00000 -0.00105 -0.00104 2.08001 A36 2.08539 -0.00008 0.00000 0.00000 0.00001 2.08541 A37 2.05293 -0.00021 0.00000 -0.00206 -0.00211 2.05082 A38 2.11446 0.00016 0.00000 0.00130 0.00132 2.11578 A39 2.11550 0.00005 0.00000 0.00085 0.00087 2.11637 A40 2.11703 0.00013 0.00000 0.00086 0.00084 2.11788 A41 2.08508 -0.00005 0.00000 0.00012 0.00013 2.08522 A42 2.08101 -0.00008 0.00000 -0.00097 -0.00096 2.08005 A43 2.11506 0.00032 0.00000 0.00248 0.00250 2.11757 A44 2.08821 0.00042 0.00000 0.00428 0.00425 2.09246 A45 2.07973 -0.00074 0.00000 -0.00690 -0.00692 2.07281 A46 1.94442 -0.00003 0.00000 -0.00005 -0.00005 1.94438 A47 1.93715 -0.00000 0.00000 -0.00024 -0.00024 1.93691 A48 1.94452 0.00006 0.00000 0.00038 0.00038 1.94490 A49 1.87319 0.00001 0.00000 -0.00015 -0.00015 1.87304 A50 1.88727 -0.00002 0.00000 0.00011 0.00011 1.88738 A51 1.87411 -0.00002 0.00000 -0.00007 -0.00007 1.87404 D1 3.10007 0.00077 0.00000 0.01950 0.01945 3.11952 D2 0.03952 -0.00106 0.00000 -0.02671 -0.02665 0.01287 D3 -0.08024 0.00084 0.00000 0.01721 0.01716 -0.06308 D4 -3.14079 -0.00100 0.00000 -0.02900 -0.02894 3.11346 D5 -0.02331 0.00047 0.00000 0.01259 0.01261 -0.01070 D6 3.11386 0.00035 0.00000 0.00899 0.00901 3.12287 D7 -3.12635 0.00038 0.00000 0.01463 0.01464 -3.11171 D8 0.01083 0.00026 0.00000 0.01104 0.01104 0.02187 D9 2.72271 -0.00304 0.00000 0.00000 0.00000 2.72271 D10 -0.50600 -0.00104 0.00000 0.04965 0.04973 -0.45627 D11 -0.50306 -0.00117 0.00000 0.04767 0.04775 -0.45532 D12 2.55141 0.00082 0.00000 0.09732 0.09747 2.64888 D13 -0.03514 0.00104 0.00000 0.02495 0.02488 -0.01026 D14 3.08544 0.00080 0.00000 0.01697 0.01687 3.10231 D15 -3.09562 -0.00082 0.00000 -0.02135 -0.02128 -3.11690 D16 0.02495 -0.00106 0.00000 -0.02934 -0.02929 -0.00433 D17 3.09568 0.00090 0.00000 0.02243 0.02238 3.11806 D18 -0.07985 0.00094 0.00000 0.01945 0.01939 -0.06045 D19 0.03828 -0.00106 0.00000 -0.02587 -0.02581 0.01247 D20 -3.13725 -0.00103 0.00000 -0.02885 -0.02880 3.11714 D21 -3.09598 -0.00092 0.00000 -0.02300 -0.02292 -3.11890 D22 0.02308 -0.00115 0.00000 -0.03122 -0.03117 -0.00809 D23 -0.03855 0.00107 0.00000 0.02534 0.02527 -0.01327 D24 3.08051 0.00084 0.00000 0.01711 0.01702 3.09754 D25 -0.01604 0.00044 0.00000 0.01099 0.01100 -0.00503 D26 3.12068 0.00034 0.00000 0.00847 0.00848 3.12917 D27 -3.12380 0.00038 0.00000 0.01376 0.01375 -3.11004 D28 0.01293 0.00028 0.00000 0.01124 0.01123 0.02416 D29 -0.00717 0.00020 0.00000 0.00511 0.00511 -0.00206 D30 -3.14084 -0.00001 0.00000 0.00018 0.00018 -3.14066 D31 3.13937 0.00030 0.00000 0.00767 0.00768 -3.13614 D32 0.00570 0.00009 0.00000 0.00274 0.00275 0.00845 D33 0.00693 -0.00019 0.00000 -0.00566 -0.00566 0.00127 D34 -3.11941 -0.00029 0.00000 -0.00792 -0.00793 -3.12733 D35 3.14092 0.00001 0.00000 -0.00093 -0.00093 3.13999 D36 0.01458 -0.00009 0.00000 -0.00319 -0.00320 0.01139 D37 3.13652 0.00012 0.00000 0.00363 0.00364 3.14016 D38 -0.00499 0.00010 0.00000 0.00359 0.00359 -0.00139 D39 0.00289 -0.00009 0.00000 -0.00131 -0.00131 0.00158 D40 -3.13861 -0.00010 0.00000 -0.00135 -0.00136 -3.13997 D41 0.01651 -0.00045 0.00000 -0.00988 -0.00988 0.00663 D42 -3.10258 -0.00023 0.00000 -0.00181 -0.00184 -3.10441 D43 -3.14072 -0.00035 0.00000 -0.00755 -0.00754 3.13492 D44 0.02337 -0.00013 0.00000 0.00052 0.00050 0.02387 D45 1.04212 0.00001 0.00000 -0.00035 -0.00035 1.04177 D46 -3.14098 0.00001 0.00000 -0.00028 -0.00028 -3.14125 D47 -1.04091 0.00001 0.00000 -0.00024 -0.00024 -1.04115 D48 -2.09939 -0.00001 0.00000 -0.00039 -0.00039 -2.09978 D49 0.00070 -0.00000 0.00000 -0.00032 -0.00032 0.00038 D50 2.10077 -0.00000 0.00000 -0.00028 -0.00028 2.10049 D51 0.00117 0.00016 0.00000 0.00402 0.00402 0.00519 D52 -3.11445 -0.00001 0.00000 0.00011 0.00011 -3.11434 D53 -3.13599 0.00028 0.00000 0.00763 0.00764 -3.12836 D54 0.03157 0.00011 0.00000 0.00372 0.00372 0.03529 D55 0.00323 -0.00018 0.00000 -0.00579 -0.00580 -0.00257 D56 -3.12665 -0.00026 0.00000 -0.00779 -0.00780 -3.13445 D57 3.11883 -0.00001 0.00000 -0.00188 -0.00188 3.11695 D58 -0.01105 -0.00009 0.00000 -0.00388 -0.00388 -0.01493 D59 -0.54854 0.00009 0.00000 -0.00000 0.00000 -0.54854 D60 1.53782 0.00008 0.00000 -0.00038 -0.00037 1.53744 D61 -2.65778 0.00009 0.00000 -0.00038 -0.00037 -2.65815 D62 2.61996 -0.00008 0.00000 -0.00401 -0.00401 2.61594 D63 -1.57687 -0.00010 0.00000 -0.00439 -0.00439 -1.58126 D64 0.51072 -0.00008 0.00000 -0.00438 -0.00439 0.50633 D65 0.01441 -0.00043 0.00000 -0.00903 -0.00903 0.00538 D66 -3.10627 -0.00020 0.00000 -0.00121 -0.00124 -3.10750 D67 -3.13887 -0.00035 0.00000 -0.00702 -0.00702 3.13729 D68 0.02364 -0.00012 0.00000 0.00079 0.00077 0.02441 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.122291 0.001800 NO RMS Displacement 0.037597 0.001200 NO Predicted change in Energy=-2.359604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613170 -1.239713 0.854703 2 6 0 0.054548 -0.089563 1.295919 3 6 0 1.345173 -0.175545 2.019104 4 6 0 2.248076 0.896427 2.028882 5 6 0 3.443426 0.825767 2.728603 6 6 0 3.782986 -0.319871 3.453683 7 6 0 2.883334 -1.391172 3.456001 8 6 0 1.691370 -1.318864 2.758563 9 1 0 1.003151 -2.152744 2.810647 10 1 0 3.137424 -2.274626 4.027623 11 6 0 5.057435 -0.445690 4.224763 12 8 0 5.311650 -1.462120 4.843629 13 6 0 6.032925 0.715404 4.225160 14 1 0 5.568098 1.616539 4.633565 15 1 0 6.894583 0.446555 4.832260 16 1 0 6.363115 0.949021 3.209625 17 1 0 4.115643 1.673797 2.698303 18 1 0 2.030958 1.787634 1.454074 19 6 0 -1.834201 -1.159033 0.200541 20 6 0 -2.452748 0.070351 -0.033223 21 6 0 -1.793895 1.217995 0.410264 22 6 0 -0.571059 1.142014 1.062233 23 1 0 -0.112038 2.056268 1.416930 24 1 0 -2.248988 2.189812 0.251267 25 6 0 -3.795033 0.152716 -0.712840 26 1 0 -3.928395 -0.658488 -1.431013 27 1 0 -4.608550 0.079615 0.016117 28 1 0 -3.916366 1.099127 -1.242830 29 1 0 -2.312084 -2.070795 -0.141620 30 1 0 -0.157059 -2.212502 0.989313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401201 0.000000 3 C 2.514635 1.481925 0.000000 4 C 3.758793 2.514155 1.401590 0.000000 5 C 4.922772 3.791425 2.430778 1.386890 0.000000 6 C 5.189122 4.313958 2.832274 2.421856 1.397686 7 C 4.360645 3.789745 2.430712 2.770077 2.399506 8 C 2.990293 2.515888 1.404931 2.397889 2.769484 9 H 2.696634 2.729645 2.157044 3.385032 3.851390 10 H 5.020501 4.662707 3.413570 3.852465 3.375430 11 C 6.644060 5.808083 4.326523 3.809943 2.541677 12 O 7.145943 6.489013 5.036484 4.782367 3.632909 13 C 7.704093 6.705924 5.256947 4.379668 2.992887 14 H 7.787557 6.667075 5.280158 4.280827 2.961154 15 H 8.662033 7.718757 6.252744 5.445304 4.059515 16 H 7.681457 6.673751 5.278422 4.281410 2.961615 17 H 5.852271 4.644202 3.399541 2.130783 1.082566 18 H 4.063926 2.730399 2.154908 1.082494 2.131825 19 C 1.387571 2.431253 3.792471 4.922675 6.179310 20 C 2.426671 2.842310 4.323970 5.199272 6.554632 21 C 2.762602 2.431221 3.792633 4.365874 5.740911 22 C 2.391123 1.400991 2.514658 2.990359 4.358083 23 H 3.380936 2.155687 2.732593 2.699973 3.984462 24 H 3.847295 3.404868 4.651683 5.005632 6.356209 25 C 3.810552 4.348918 5.830350 6.677523 8.043122 26 H 4.068543 4.860419 6.320369 7.248271 8.593554 27 H 4.290328 4.838492 6.286802 7.192477 8.529281 28 H 4.558610 4.860698 6.320505 6.981800 8.367409 29 H 2.137677 3.404812 4.651476 5.857520 7.053662 30 H 1.082809 2.155378 2.732465 4.065812 5.021922 6 7 8 9 10 6 C 0.000000 7 C 1.398951 0.000000 8 C 2.419925 1.382905 0.000000 9 H 3.391225 2.128747 1.082458 0.000000 10 H 2.137107 1.082500 2.148271 2.459880 0.000000 11 C 1.494863 2.492318 3.773933 4.620712 2.659006 12 O 2.360827 2.797726 4.180246 4.813850 2.460344 13 C 2.594070 3.866418 5.013806 5.960348 4.166920 14 H 2.885902 4.200112 5.211645 6.194293 4.627797 15 H 3.488541 4.621845 5.872848 6.749241 4.708344 16 H 2.885606 4.200724 5.212674 6.205591 4.633153 17 H 2.157770 3.389207 3.851850 4.933827 4.279492 18 H 3.392582 3.852150 3.386346 4.292233 4.934509 19 C 6.545220 5.736466 4.358746 3.981291 6.372453 20 C 7.155079 6.540986 5.186300 4.997298 7.296535 21 C 6.536744 6.161228 4.908893 4.994716 7.042840 22 C 5.178209 4.907136 3.748605 4.048521 5.849771 23 H 4.996559 5.001490 4.055092 4.571857 6.010938 24 H 7.275897 7.030967 5.841555 5.998719 7.950190 25 C 8.660809 8.022681 6.657087 6.383782 8.742022 26 H 9.134567 8.415425 7.040625 6.674176 9.073832 27 H 9.077132 8.374028 7.011829 6.654623 9.035195 28 H 9.129666 8.632294 7.300995 7.155905 9.429520 29 H 7.289843 6.355873 5.000410 4.439974 6.864494 30 H 5.017881 4.000390 2.710263 2.160304 4.482054 11 12 13 14 15 11 C 0.000000 12 O 1.216862 0.000000 13 C 1.516483 2.375784 0.000000 14 H 2.163489 3.096455 1.093117 0.000000 15 H 2.130790 2.479686 1.087798 1.779861 0.000000 16 H 2.163452 3.096635 1.093121 1.762169 1.779852 17 H 2.776558 3.983320 2.631688 2.420360 3.712466 18 H 4.671618 5.728257 4.984409 4.759180 6.071695 19 C 8.012357 8.527211 9.033424 9.063638 10.011114 20 C 8.648676 9.296131 9.516122 9.407634 10.544527 21 C 8.016169 8.793550 8.721533 8.496707 9.779510 22 C 6.648484 7.462355 7.334761 7.118204 8.392412 23 H 6.392743 7.316947 6.888007 6.542480 7.959170 24 H 8.724584 9.570249 9.303537 8.979978 10.374456 25 C 10.154024 10.789520 11.013139 10.880948 12.045844 26 H 10.619709 11.198009 11.537234 11.495139 12.553349 27 H 10.555563 11.139668 11.461294 11.280387 12.476055 28 H 10.621211 11.347302 11.359337 11.169368 12.418099 29 H 8.718720 9.129322 9.821957 9.924519 10.762864 30 H 6.385978 6.732430 7.573589 7.792275 8.459579 16 17 18 19 20 16 H 0.000000 17 H 2.416171 0.000000 18 H 4.748981 2.430427 0.000000 19 C 8.983010 7.047296 5.019328 0.000000 20 C 9.434383 7.292190 5.026404 1.395934 0.000000 21 C 8.628185 6.353386 4.005437 2.386603 1.395656 22 C 7.261633 4.992464 2.709402 2.762763 2.426775 23 H 6.809358 4.434127 2.160087 3.844946 3.394957 24 H 9.190200 6.838332 4.463904 3.374816 2.148154 25 C 10.918233 8.748050 6.427336 2.529785 1.506782 26 H 11.403280 9.337952 7.058409 2.701512 2.159295 27 H 11.460009 9.265370 7.004864 3.043891 2.156387 28 H 11.203331 8.965263 6.566429 3.393821 2.159561 29 H 9.777996 7.962588 6.024594 1.084784 2.148498 30 H 7.578766 6.023284 4.583068 2.131845 3.395172 21 22 23 24 25 21 C 0.000000 22 C 1.387863 0.000000 23 H 2.131835 1.082761 0.000000 24 H 1.084812 2.137988 2.437860 0.000000 25 C 2.529968 3.810984 4.660889 2.733041 0.000000 26 H 3.386382 4.552998 5.481356 3.709890 1.091609 27 H 3.061625 4.303996 5.107647 3.174234 1.094774 28 H 2.692904 4.062786 4.739552 2.490395 1.091469 29 H 3.374795 3.847411 4.929699 4.279149 2.733026 30 H 3.844846 3.380753 4.290371 4.929630 4.661163 26 27 28 29 30 26 H 0.000000 27 H 1.761133 0.000000 28 H 1.767701 1.761667 0.000000 29 H 2.503919 3.150064 3.719515 0.000000 30 H 4.742986 5.100655 5.484682 2.437872 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2349577 0.2023451 0.1875105 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2131191239 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.45D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.56D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.009043 0.009585 0.010868 Rot= 0.999998 -0.001808 -0.001052 -0.000619 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458487178 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0043 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 0.001257560 0.000149564 -0.001991807 2 6 -0.001393378 -0.000587900 0.001970198 3 6 -0.000786383 0.001284897 0.001981435 4 6 0.000941434 -0.000875481 -0.002012731 5 6 0.000028503 -0.000015282 0.000033489 6 6 -0.000013881 0.000014677 -0.000017452 7 6 -0.000001390 0.000025469 0.000046168 8 6 -0.000093166 0.000070532 -0.000086789 9 1 0.000046193 -0.000024652 -0.000030208 10 1 0.000004789 0.000001384 -0.000012259 11 6 0.000039012 -0.000014243 0.000011384 12 8 -0.000017457 0.000007344 -0.000015605 13 6 0.000001023 0.000007563 0.000012397 14 1 0.000001076 -0.000003249 -0.000002229 15 1 0.000001322 0.000003284 -0.000002667 16 1 0.000001647 -0.000002650 -0.000000128 17 1 -0.000007401 -0.000002245 0.000004209 18 1 0.000005719 0.000012454 0.000082984 19 6 -0.000001429 0.000022669 -0.000036899 20 6 -0.000020310 0.000006320 0.000028601 21 6 -0.000019911 -0.000018329 -0.000000393 22 6 0.000100616 -0.000051628 0.000068310 23 1 -0.000002704 -0.000000570 -0.000060565 24 1 0.000003755 -0.000003874 -0.000002434 25 6 0.000003605 -0.000024040 0.000002191 26 1 0.000005160 0.000002718 -0.000004217 27 1 -0.000000645 0.000005433 -0.000005507 28 1 -0.000000727 0.000006242 -0.000005352 29 1 -0.000014556 -0.000001348 0.000006443 30 1 -0.000068076 0.000004940 0.000039434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012731 RMS 0.000513291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002070777 RMS 0.000264716 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 14 out of 31 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= -2.37D-04 DEPred=-2.36D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.6695D+00 4.8154D-01 Trust test= 1.01D+00 RLast= 1.61D-01 DXMaxT set to 9.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00142 0.00424 0.01393 0.01679 Eigenvalues --- 0.01719 0.01789 0.01956 0.01987 0.02086 Eigenvalues --- 0.02149 0.02167 0.02197 0.02210 0.02254 Eigenvalues --- 0.02346 0.02427 0.02489 0.02540 0.02615 Eigenvalues --- 0.02677 0.03558 0.06757 0.06821 0.07040 Eigenvalues --- 0.07146 0.12380 0.13155 0.13405 0.14484 Eigenvalues --- 0.14746 0.14922 0.15594 0.15945 0.15980 Eigenvalues --- 0.15994 0.16006 0.16025 0.16131 0.16202 Eigenvalues --- 0.17912 0.19629 0.20333 0.21003 0.22053 Eigenvalues --- 0.22264 0.22974 0.23179 0.23903 0.24408 Eigenvalues --- 0.25775 0.27386 0.30655 0.31239 0.31876 Eigenvalues --- 0.32606 0.32818 0.33283 0.34201 0.34301 Eigenvalues --- 0.34461 0.34512 0.34635 0.35088 0.35372 Eigenvalues --- 0.35397 0.35588 0.35676 0.35706 0.35865 Eigenvalues --- 0.35987 0.36419 0.42099 0.42505 0.42886 Eigenvalues --- 0.43645 0.45472 0.45941 0.46463 0.46771 Eigenvalues --- 0.47944 0.50312 0.892631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12818818D-06 EMin= 4.71696612D-05 Quartic linear search produced a step of 0.03448. Iteration 1 RMS(Cart)= 0.00264226 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64789 -0.00006 0.00002 -0.00016 -0.00014 2.64774 R2 2.62213 0.00003 -0.00004 0.00011 0.00006 2.62219 R3 2.04621 -0.00003 -0.00005 -0.00005 -0.00010 2.04611 R4 2.80043 0.00010 0.00007 0.00035 0.00043 2.80086 R5 2.64749 -0.00008 0.00006 -0.00027 -0.00021 2.64728 R6 2.64862 -0.00004 0.00003 -0.00018 -0.00014 2.64848 R7 2.65494 -0.00010 0.00006 -0.00027 -0.00020 2.65473 R8 2.62084 0.00003 -0.00004 0.00016 0.00012 2.62096 R9 2.04562 -0.00003 -0.00004 -0.00007 -0.00011 2.04551 R10 2.64124 -0.00003 0.00001 -0.00009 -0.00008 2.64116 R11 2.04575 -0.00001 -0.00001 -0.00000 -0.00001 2.04574 R12 2.64363 -0.00000 -0.00001 0.00000 -0.00001 2.64363 R13 2.82488 0.00002 -0.00004 0.00012 0.00008 2.82496 R14 2.61331 0.00003 -0.00003 0.00009 0.00006 2.61337 R15 2.04563 -0.00001 -0.00000 -0.00001 -0.00001 2.04562 R16 2.04555 -0.00001 -0.00005 -0.00001 -0.00006 2.04549 R17 2.29954 -0.00002 0.00001 -0.00003 -0.00002 2.29951 R18 2.86574 0.00001 -0.00001 0.00002 0.00000 2.86574 R19 2.06569 -0.00000 -0.00001 -0.00001 -0.00002 2.06567 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.06570 0.00000 -0.00001 0.00002 0.00001 2.06571 R22 2.63793 -0.00002 -0.00000 -0.00002 -0.00002 2.63791 R23 2.04994 0.00001 -0.00003 0.00005 0.00003 2.04997 R24 2.63741 -0.00001 -0.00002 -0.00003 -0.00005 2.63736 R25 2.84741 -0.00000 -0.00003 -0.00000 -0.00003 2.84737 R26 2.62268 0.00002 -0.00003 0.00012 0.00009 2.62277 R27 2.05000 -0.00000 -0.00001 -0.00001 -0.00001 2.04999 R28 2.04612 -0.00002 -0.00006 -0.00001 -0.00007 2.04605 R29 2.06284 -0.00000 -0.00002 0.00006 0.00004 2.06288 R30 2.06882 -0.00000 -0.00002 0.00001 -0.00001 2.06881 R31 2.06258 0.00001 -0.00001 0.00000 -0.00001 2.06257 A1 2.11772 -0.00002 0.00009 -0.00011 -0.00002 2.11770 A2 2.09157 0.00005 0.00014 0.00026 0.00040 2.09198 A3 2.07318 -0.00003 -0.00023 -0.00010 -0.00033 2.07285 A4 2.11889 0.00001 0.00013 -0.00005 0.00007 2.11896 A5 2.04458 0.00005 -0.00015 0.00022 0.00006 2.04464 A6 2.11918 -0.00003 0.00010 -0.00015 -0.00007 2.11911 A7 2.11773 0.00001 0.00013 -0.00007 0.00004 2.11777 A8 2.11610 -0.00003 0.00010 -0.00011 -0.00003 2.11607 A9 2.04879 0.00004 -0.00014 0.00020 0.00005 2.04884 A10 2.11739 -0.00001 0.00008 -0.00008 0.00000 2.11739 A11 2.09066 0.00005 0.00015 0.00023 0.00038 2.09103 A12 2.07456 -0.00003 -0.00023 -0.00008 -0.00032 2.07424 A13 2.10934 -0.00000 0.00004 -0.00002 0.00002 2.10936 A14 2.07277 0.00000 -0.00004 -0.00001 -0.00005 2.07273 A15 2.10105 0.00000 -0.00000 0.00003 0.00003 2.10108 A16 2.06271 -0.00001 -0.00008 -0.00002 -0.00010 2.06261 A17 2.14564 0.00002 0.00004 0.00008 0.00012 2.14576 A18 2.07483 -0.00001 0.00004 -0.00005 -0.00002 2.07481 A19 2.10996 0.00001 0.00004 0.00004 0.00008 2.11004 A20 2.06565 -0.00001 0.00001 -0.00005 -0.00004 2.06561 A21 2.10750 -0.00001 -0.00005 0.00002 -0.00003 2.10747 A22 2.11810 -0.00002 0.00008 -0.00011 -0.00003 2.11807 A23 2.08928 0.00003 0.00015 0.00016 0.00031 2.08959 A24 2.07540 -0.00001 -0.00024 -0.00002 -0.00025 2.07515 A25 2.10685 -0.00003 0.00001 -0.00011 -0.00010 2.10674 A26 2.07613 0.00002 -0.00001 0.00005 0.00005 2.07618 A27 2.10020 0.00001 -0.00000 0.00006 0.00006 2.10026 A28 1.93665 0.00000 -0.00000 0.00004 0.00004 1.93669 A29 1.89700 0.00001 -0.00000 0.00007 0.00007 1.89707 A30 1.93659 -0.00000 -0.00000 -0.00008 -0.00008 1.93651 A31 1.90928 -0.00000 0.00000 0.00003 0.00003 1.90931 A32 1.87482 0.00000 -0.00000 -0.00001 -0.00001 1.87481 A33 1.90926 -0.00000 0.00000 -0.00006 -0.00006 1.90920 A34 2.11774 0.00000 0.00003 0.00001 0.00004 2.11779 A35 2.08001 0.00001 -0.00004 0.00003 -0.00001 2.08000 A36 2.08541 -0.00001 0.00000 -0.00004 -0.00003 2.08537 A37 2.05082 -0.00002 -0.00007 -0.00004 -0.00011 2.05071 A38 2.11578 -0.00001 0.00005 -0.00015 -0.00010 2.11568 A39 2.11637 0.00002 0.00003 0.00019 0.00022 2.11660 A40 2.11788 0.00001 0.00003 0.00003 0.00006 2.11794 A41 2.08522 -0.00000 0.00000 -0.00003 -0.00003 2.08519 A42 2.08005 -0.00000 -0.00003 0.00000 -0.00003 2.08002 A43 2.11757 -0.00002 0.00009 -0.00012 -0.00003 2.11754 A44 2.09246 0.00003 0.00015 0.00016 0.00031 2.09276 A45 2.07281 -0.00001 -0.00024 -0.00001 -0.00025 2.07256 A46 1.94438 -0.00000 -0.00000 -0.00004 -0.00005 1.94433 A47 1.93691 0.00001 -0.00001 0.00009 0.00009 1.93700 A48 1.94490 -0.00000 0.00001 -0.00002 -0.00000 1.94490 A49 1.87304 0.00000 -0.00001 -0.00003 -0.00004 1.87300 A50 1.88738 -0.00000 0.00000 -0.00006 -0.00006 1.88732 A51 1.87404 -0.00000 -0.00000 0.00006 0.00006 1.87410 D1 3.11952 0.00043 0.00067 0.00078 0.00145 3.12097 D2 0.01287 -0.00037 -0.00092 0.00011 -0.00080 0.01207 D3 -0.06308 0.00052 0.00059 0.00237 0.00296 -0.06012 D4 3.11346 -0.00029 -0.00100 0.00170 0.00071 3.11417 D5 -0.01070 0.00016 0.00043 -0.00010 0.00034 -0.01037 D6 3.12287 0.00012 0.00031 0.00026 0.00057 3.12344 D7 -3.11171 0.00008 0.00050 -0.00168 -0.00117 -3.11288 D8 0.02187 0.00004 0.00038 -0.00132 -0.00094 0.02093 D9 2.72271 -0.00207 0.00000 0.00000 -0.00000 2.72271 D10 -0.45627 -0.00123 0.00171 0.00049 0.00220 -0.45407 D11 -0.45532 -0.00123 0.00165 0.00070 0.00235 -0.45297 D12 2.64888 -0.00038 0.00336 0.00119 0.00455 2.65344 D13 -0.01026 0.00037 0.00086 -0.00007 0.00078 -0.00947 D14 3.10231 0.00035 0.00058 0.00132 0.00190 3.10421 D15 -3.11690 -0.00044 -0.00073 -0.00074 -0.00147 -3.11837 D16 -0.00433 -0.00046 -0.00101 0.00065 -0.00036 -0.00469 D17 3.11806 0.00043 0.00077 0.00026 0.00103 3.11908 D18 -0.06045 0.00052 0.00067 0.00220 0.00287 -0.05759 D19 0.01247 -0.00038 -0.00089 -0.00020 -0.00109 0.01138 D20 3.11714 -0.00029 -0.00099 0.00174 0.00075 3.11789 D21 -3.11890 -0.00043 -0.00079 -0.00027 -0.00105 -3.11995 D22 -0.00809 -0.00046 -0.00107 0.00090 -0.00017 -0.00826 D23 -0.01327 0.00038 0.00087 0.00019 0.00106 -0.01221 D24 3.09754 0.00035 0.00059 0.00136 0.00195 3.09948 D25 -0.00503 0.00017 0.00038 0.00027 0.00065 -0.00438 D26 3.12917 0.00012 0.00029 0.00027 0.00056 3.12973 D27 -3.11004 0.00008 0.00047 -0.00166 -0.00118 -3.11122 D28 0.02416 0.00003 0.00039 -0.00166 -0.00127 0.02288 D29 -0.00206 0.00006 0.00018 -0.00032 -0.00014 -0.00220 D30 -3.14066 -0.00002 0.00001 -0.00046 -0.00046 -3.14112 D31 -3.13614 0.00011 0.00026 -0.00031 -0.00005 -3.13619 D32 0.00845 0.00003 0.00009 -0.00046 -0.00037 0.00808 D33 0.00127 -0.00006 -0.00020 0.00031 0.00011 0.00138 D34 -3.12733 -0.00013 -0.00027 -0.00042 -0.00069 -3.12803 D35 3.13999 0.00001 -0.00003 0.00045 0.00042 3.14041 D36 0.01139 -0.00006 -0.00011 -0.00028 -0.00039 0.01100 D37 3.14016 0.00004 0.00013 0.00031 0.00044 3.14059 D38 -0.00139 0.00004 0.00012 0.00028 0.00040 -0.00099 D39 0.00158 -0.00004 -0.00005 0.00016 0.00012 0.00170 D40 -3.13997 -0.00004 -0.00005 0.00013 0.00008 -3.13989 D41 0.00663 -0.00017 -0.00034 -0.00026 -0.00060 0.00604 D42 -3.10441 -0.00014 -0.00006 -0.00142 -0.00148 -3.10590 D43 3.13492 -0.00009 -0.00026 0.00049 0.00023 3.13515 D44 0.02387 -0.00007 0.00002 -0.00067 -0.00066 0.02322 D45 1.04177 -0.00000 -0.00001 -0.00055 -0.00056 1.04121 D46 -3.14125 0.00000 -0.00001 -0.00045 -0.00045 3.14148 D47 -1.04115 -0.00000 -0.00001 -0.00052 -0.00053 -1.04168 D48 -2.09978 -0.00000 -0.00001 -0.00059 -0.00060 -2.10038 D49 0.00038 0.00000 -0.00001 -0.00048 -0.00049 -0.00011 D50 2.10049 -0.00000 -0.00001 -0.00055 -0.00056 2.09992 D51 0.00519 0.00006 0.00014 0.00003 0.00017 0.00536 D52 -3.11434 -0.00001 0.00000 -0.00044 -0.00043 -3.11477 D53 -3.12836 0.00010 0.00026 -0.00033 -0.00006 -3.12842 D54 0.03529 0.00003 0.00013 -0.00080 -0.00067 0.03463 D55 -0.00257 -0.00006 -0.00020 0.00001 -0.00019 -0.00276 D56 -3.13445 -0.00013 -0.00027 -0.00048 -0.00075 -3.13520 D57 3.11695 0.00001 -0.00006 0.00048 0.00041 3.11736 D58 -0.01493 -0.00005 -0.00013 -0.00001 -0.00015 -0.01508 D59 -0.54854 0.00003 0.00000 -0.00507 -0.00507 -0.55360 D60 1.53744 0.00004 -0.00001 -0.00507 -0.00508 1.53236 D61 -2.65815 0.00004 -0.00001 -0.00494 -0.00496 -2.66311 D62 2.61594 -0.00004 -0.00014 -0.00555 -0.00569 2.61026 D63 -1.58126 -0.00003 -0.00015 -0.00556 -0.00571 -1.58697 D64 0.50633 -0.00003 -0.00015 -0.00543 -0.00558 0.50075 D65 0.00538 -0.00016 -0.00031 0.00001 -0.00030 0.00508 D66 -3.10750 -0.00014 -0.00004 -0.00137 -0.00141 -3.10891 D67 3.13729 -0.00010 -0.00024 0.00050 0.00025 3.13755 D68 0.02441 -0.00007 0.00003 -0.00088 -0.00085 0.02355 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010798 0.001800 NO RMS Displacement 0.002642 0.001200 NO Predicted change in Energy=-8.024527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614809 -1.239547 0.857938 2 6 0 0.052846 -0.089303 1.298762 3 6 0 1.343757 -0.174917 2.021940 4 6 0 2.246509 0.897086 2.031341 5 6 0 3.442536 0.826274 2.730012 6 6 0 3.783220 -0.319860 3.453696 7 6 0 2.883887 -1.391426 3.455826 8 6 0 1.691261 -1.318948 2.759476 9 1 0 1.004197 -2.153808 2.810496 10 1 0 3.139109 -2.275582 4.025845 11 6 0 5.058633 -0.446221 4.223173 12 8 0 5.313792 -1.463385 4.840422 13 6 0 6.033797 0.715149 4.223913 14 1 0 5.569043 1.615804 4.633435 15 1 0 6.896039 0.446034 4.830062 16 1 0 6.363131 0.949722 3.208315 17 1 0 4.114362 1.674609 2.699852 18 1 0 2.028334 1.789292 1.458593 19 6 0 -1.835133 -1.158977 0.202372 20 6 0 -2.452775 0.070430 -0.033585 21 6 0 -1.793582 1.218185 0.409022 22 6 0 -0.571448 1.142306 1.062414 23 1 0 -0.111790 2.056996 1.415040 24 1 0 -2.247587 2.190127 0.247739 25 6 0 -3.794031 0.152529 -0.715225 26 1 0 -3.924552 -0.656511 -1.436384 27 1 0 -4.608715 0.075372 0.011997 28 1 0 -3.916226 1.100456 -1.242289 29 1 0 -2.313277 -2.070922 -0.138977 30 1 0 -0.160222 -2.212644 0.995027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401125 0.000000 3 C 2.514820 1.482150 0.000000 4 C 3.758885 2.514317 1.401514 0.000000 5 C 4.922837 3.791669 2.430765 1.386952 0.000000 6 C 5.189070 4.314231 2.832298 2.421887 1.397644 7 C 4.360387 3.789888 2.430622 2.769963 2.399393 8 C 2.990003 2.515973 1.404823 2.397768 2.769442 9 H 2.696208 2.729943 2.157111 3.385022 3.851345 10 H 5.020051 4.662813 3.413462 3.852351 3.375317 11 C 6.643954 5.808398 4.326585 3.810072 2.541760 12 O 7.145530 6.489146 5.036384 4.782362 3.632901 13 C 7.704193 6.706372 5.257126 4.379957 2.993113 14 H 7.787646 6.667523 5.280116 4.280967 2.961150 15 H 8.662090 7.719194 6.252917 5.445587 4.059739 16 H 7.681720 6.674254 5.278865 4.281894 2.962076 17 H 5.852351 4.644389 3.399494 2.130804 1.082558 18 H 4.064586 2.730791 2.155023 1.082437 2.131637 19 C 1.387605 2.431201 3.792696 4.922633 6.179318 20 C 2.426719 2.842322 4.324237 5.199091 6.554651 21 C 2.762513 2.431143 3.792774 4.365473 5.740863 22 C 2.391007 1.400879 2.514712 2.989955 4.358076 23 H 3.380915 2.155742 2.732834 2.699405 3.984603 24 H 3.847203 3.404767 4.651771 5.005006 6.356042 25 C 3.810533 4.348918 5.830622 6.677283 8.043102 26 H 4.069182 4.860293 6.320365 7.247122 8.592525 27 H 4.289045 4.838701 6.287641 7.193542 8.530773 28 H 4.559158 4.860658 6.320537 6.981211 8.366942 29 H 2.137713 3.404768 4.651698 5.857559 7.053667 30 H 1.082756 2.155512 2.732917 4.066537 5.022455 6 7 8 9 10 6 C 0.000000 7 C 1.398948 0.000000 8 C 2.420002 1.382936 0.000000 9 H 3.391170 2.128594 1.082428 0.000000 10 H 2.137073 1.082494 2.148279 2.459624 0.000000 11 C 1.494905 2.492339 3.774024 4.620601 2.658961 12 O 2.360786 2.797627 4.180182 4.813511 2.460171 13 C 2.594142 3.866464 5.013955 5.960329 4.166883 14 H 2.885783 4.200030 5.211687 6.194424 4.627810 15 H 3.488641 4.621920 5.873006 6.749194 4.708341 16 H 2.885826 4.200877 5.212935 6.205507 4.633061 17 H 2.157740 3.389120 3.851799 4.933775 4.279414 18 H 3.392430 3.851996 3.386307 4.292381 4.934350 19 C 6.545312 5.736562 4.358879 3.981683 6.372507 20 C 7.155493 6.541634 5.186964 4.998668 7.297391 21 C 6.537304 6.162126 4.909767 4.996497 7.044094 22 C 5.178735 4.907908 3.749353 4.050039 5.850822 23 H 4.997666 5.003049 4.056538 4.574231 6.012976 24 H 7.276595 7.032167 5.842684 6.000966 7.951927 25 C 8.661281 8.023469 6.657869 6.385365 8.743106 26 H 9.134329 8.415977 7.041408 6.676111 9.074836 27 H 9.078881 8.375592 7.013021 6.656247 9.036965 28 H 9.129679 8.632688 7.301476 7.157225 9.430198 29 H 7.289774 6.355694 5.000283 4.439809 6.864121 30 H 5.017810 3.999567 2.709237 2.157606 4.480559 11 12 13 14 15 11 C 0.000000 12 O 1.216850 0.000000 13 C 1.516484 2.375816 0.000000 14 H 2.163511 3.096676 1.093108 0.000000 15 H 2.130843 2.479818 1.087796 1.779872 0.000000 16 H 2.163402 3.096445 1.093127 1.762160 1.779819 17 H 2.776703 3.983426 2.632025 2.420392 3.712805 18 H 4.671524 5.728080 4.984426 4.758816 6.071713 19 C 8.012420 8.527092 9.033559 9.063969 10.011240 20 C 8.649171 9.296671 9.516504 9.408443 10.544973 21 C 8.016910 8.794480 8.722058 8.497764 9.780149 22 C 6.649183 7.463178 7.335312 7.119130 8.393053 23 H 6.394137 7.318693 6.889017 6.544049 7.960354 24 H 8.725552 9.571590 9.304130 8.981307 10.375232 25 C 10.154602 10.790219 11.013529 10.881934 12.046325 26 H 10.619437 11.198051 11.536426 11.494975 12.552655 27 H 10.557636 11.141705 11.463533 11.283500 12.478401 28 H 10.621280 11.347506 11.359172 11.169603 12.418003 29 H 8.718548 9.128839 9.821947 9.924658 10.762803 30 H 6.385736 6.731514 7.573872 7.792272 8.459721 16 17 18 19 20 16 H 0.000000 17 H 2.416808 0.000000 18 H 4.749407 2.430100 0.000000 19 C 8.982975 7.047205 5.019637 0.000000 20 C 9.434154 7.291937 5.026074 1.395922 0.000000 21 C 8.627866 6.352954 4.004348 2.386489 1.395628 22 C 7.261568 4.992130 2.708213 2.762693 2.426833 23 H 6.809295 4.433658 2.157243 3.844860 3.394874 24 H 9.189564 6.837617 4.462100 3.374711 2.148107 25 C 10.917766 8.747694 6.426851 2.529686 1.506765 26 H 11.401300 9.336311 7.056891 2.702530 2.159263 27 H 11.461341 9.266833 7.005754 3.041812 2.156428 28 H 11.202490 8.964400 6.565597 3.394559 2.159539 29 H 9.777971 7.962568 6.025203 1.084797 2.148477 30 H 7.579798 6.024054 4.584775 2.131629 3.395035 21 22 23 24 25 21 C 0.000000 22 C 1.387908 0.000000 23 H 2.131689 1.082723 0.000000 24 H 1.084806 2.138005 2.437610 0.000000 25 C 2.530089 3.811128 4.660893 2.733239 0.000000 26 H 3.385417 4.552257 5.480045 3.708347 1.091628 27 H 3.064086 4.305954 5.110547 3.178473 1.094767 28 H 2.691896 4.062136 4.738153 2.488358 1.091464 29 H 3.374701 3.847355 4.929626 4.279066 2.732842 30 H 3.844718 3.380730 4.290522 4.929495 4.660855 26 27 28 29 30 26 H 0.000000 27 H 1.761119 0.000000 28 H 1.767675 1.761695 0.000000 29 H 2.505998 3.146173 3.720803 0.000000 30 H 4.743785 5.098083 5.485415 2.437560 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2353480 0.2023362 0.1874855 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2049215324 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.45D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.52D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000658 0.000335 0.000721 Rot= 1.000000 -0.000051 -0.000068 -0.000008 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) = -655.458488009 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0043 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 0.001077682 0.000103559 -0.001907451 2 6 -0.001152738 -0.000535639 0.001930643 3 6 -0.000878184 0.001204303 0.001765581 4 6 0.000958476 -0.000783307 -0.001807522 5 6 0.000001405 -0.000005227 -0.000003433 6 6 -0.000015090 0.000002947 -0.000004663 7 6 0.000008621 -0.000005100 0.000006936 8 6 -0.000005596 0.000031154 -0.000005768 9 1 0.000006393 -0.000003855 0.000001723 10 1 -0.000001983 0.000001325 -0.000000725 11 6 0.000009757 -0.000009454 0.000005303 12 8 -0.000001011 0.000003489 -0.000003322 13 6 -0.000002290 0.000004813 -0.000000055 14 1 -0.000001502 -0.000000648 -0.000000084 15 1 -0.000001161 -0.000001533 0.000000121 16 1 -0.000000253 -0.000001117 -0.000000251 17 1 -0.000000794 0.000002346 0.000001371 18 1 0.000008684 -0.000001858 0.000013907 19 6 0.000013019 -0.000002593 0.000000100 20 6 0.000011186 0.000010745 0.000005233 21 6 -0.000017053 0.000001757 -0.000006286 22 6 0.000008268 -0.000016416 0.000006451 23 1 -0.000008822 -0.000001307 -0.000005463 24 1 -0.000001404 -0.000001064 0.000005495 25 6 -0.000004126 -0.000010526 -0.000001666 26 1 0.000003357 0.000002042 0.000000852 27 1 -0.000001515 0.000003796 -0.000002250 28 1 0.000000309 0.000004418 -0.000000451 29 1 -0.000002057 0.000001117 0.000001927 30 1 -0.000011577 0.000001831 0.000003744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930643 RMS 0.000474875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030873 RMS 0.000258698 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 14 out of 31 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= -8.31D-07 DEPred=-8.02D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.60D-02 DXMaxT set to 9.93D-01 ITU= 0 1 0 Eigenvalues --- 0.00005 0.00142 0.00424 0.01377 0.01687 Eigenvalues --- 0.01717 0.01789 0.01904 0.02035 0.02073 Eigenvalues --- 0.02149 0.02167 0.02199 0.02217 0.02263 Eigenvalues --- 0.02323 0.02427 0.02476 0.02539 0.02616 Eigenvalues --- 0.02677 0.03558 0.06757 0.06820 0.07039 Eigenvalues --- 0.07145 0.12206 0.13155 0.13397 0.14484 Eigenvalues --- 0.14747 0.14922 0.15597 0.15942 0.15980 Eigenvalues --- 0.15994 0.16006 0.16025 0.16130 0.16161 Eigenvalues --- 0.17934 0.19655 0.20327 0.20990 0.22059 Eigenvalues --- 0.22313 0.22974 0.23197 0.23901 0.24418 Eigenvalues --- 0.25761 0.27429 0.30658 0.31240 0.31883 Eigenvalues --- 0.32537 0.32818 0.33084 0.34202 0.34298 Eigenvalues --- 0.34461 0.34504 0.34632 0.35088 0.35371 Eigenvalues --- 0.35398 0.35587 0.35677 0.35701 0.35852 Eigenvalues --- 0.35956 0.36324 0.42102 0.42505 0.42877 Eigenvalues --- 0.43767 0.45446 0.45891 0.46432 0.46808 Eigenvalues --- 0.47945 0.50311 0.892571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.75D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41324 0.41211 0.40654 0.40644 0.40541 D61 A39 A38 A49 A51 1 0.40531 -0.00767 0.00756 0.00531 -0.00504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.13040665D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77599 0.22401 Iteration 1 RMS(Cart)= 0.00070271 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64774 -0.00000 0.00003 -0.00005 -0.00002 2.64772 R2 2.62219 -0.00001 -0.00001 0.00002 0.00000 2.62219 R3 2.04611 -0.00001 0.00002 -0.00004 -0.00002 2.04610 R4 2.80086 0.00003 -0.00010 0.00020 0.00010 2.80096 R5 2.64728 -0.00001 0.00005 -0.00005 -0.00001 2.64727 R6 2.64848 0.00001 0.00003 -0.00002 0.00001 2.64849 R7 2.65473 -0.00002 0.00005 -0.00009 -0.00004 2.65469 R8 2.62096 -0.00000 -0.00003 0.00002 -0.00000 2.62095 R9 2.04551 -0.00001 0.00002 -0.00005 -0.00003 2.04548 R10 2.64116 -0.00000 0.00002 -0.00003 -0.00001 2.64115 R11 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R12 2.64363 -0.00001 0.00000 -0.00002 -0.00002 2.64361 R13 2.82496 0.00000 -0.00002 0.00003 0.00002 2.82498 R14 2.61337 0.00000 -0.00001 0.00002 0.00001 2.61338 R15 2.04562 -0.00000 0.00000 -0.00001 -0.00001 2.04561 R16 2.04549 -0.00000 0.00001 -0.00002 -0.00000 2.04549 R17 2.29951 -0.00000 0.00000 -0.00001 -0.00001 2.29951 R18 2.86574 -0.00000 -0.00000 -0.00001 -0.00001 2.86573 R19 2.06567 -0.00000 0.00000 -0.00001 -0.00000 2.06567 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06571 0.00000 -0.00000 0.00001 0.00000 2.06571 R22 2.63791 0.00001 0.00001 -0.00002 -0.00001 2.63790 R23 2.04997 -0.00000 -0.00001 0.00000 -0.00001 2.04996 R24 2.63736 -0.00001 0.00001 -0.00003 -0.00002 2.63734 R25 2.84737 0.00000 0.00001 0.00000 0.00001 2.84738 R26 2.62277 0.00001 -0.00002 0.00002 -0.00000 2.62277 R27 2.04999 -0.00000 0.00000 -0.00000 0.00000 2.04999 R28 2.04605 -0.00001 0.00002 -0.00003 -0.00002 2.04603 R29 2.06288 -0.00000 -0.00001 -0.00002 -0.00002 2.06285 R30 2.06881 -0.00000 0.00000 -0.00000 0.00000 2.06881 R31 2.06257 0.00000 0.00000 0.00002 0.00002 2.06259 A1 2.11770 -0.00001 0.00001 -0.00001 -0.00001 2.11769 A2 2.09198 0.00002 -0.00009 0.00015 0.00006 2.09203 A3 2.07285 -0.00000 0.00007 -0.00012 -0.00004 2.07281 A4 2.11896 -0.00000 -0.00002 -0.00001 -0.00003 2.11893 A5 2.04464 0.00001 -0.00001 -0.00000 -0.00002 2.04462 A6 2.11911 0.00001 0.00002 0.00003 0.00005 2.11915 A7 2.11777 0.00001 -0.00001 0.00003 0.00002 2.11779 A8 2.11607 0.00000 0.00001 0.00001 0.00001 2.11608 A9 2.04884 0.00001 -0.00001 -0.00002 -0.00003 2.04881 A10 2.11739 -0.00001 -0.00000 0.00000 0.00000 2.11740 A11 2.09103 0.00002 -0.00008 0.00016 0.00008 2.09111 A12 2.07424 -0.00001 0.00007 -0.00015 -0.00008 2.07416 A13 2.10936 0.00000 -0.00000 0.00001 0.00001 2.10937 A14 2.07273 -0.00000 0.00001 -0.00002 -0.00001 2.07271 A15 2.10108 -0.00000 -0.00001 0.00001 0.00001 2.10108 A16 2.06261 0.00001 0.00002 -0.00002 0.00000 2.06261 A17 2.14576 -0.00000 -0.00003 0.00002 -0.00001 2.14576 A18 2.07481 -0.00000 0.00000 0.00000 0.00000 2.07481 A19 2.11004 -0.00000 -0.00002 -0.00000 -0.00002 2.11002 A20 2.06561 0.00001 0.00001 0.00001 0.00002 2.06563 A21 2.10747 0.00000 0.00001 -0.00001 0.00000 2.10747 A22 2.11807 0.00000 0.00001 0.00003 0.00004 2.11811 A23 2.08959 0.00000 -0.00007 0.00011 0.00004 2.08963 A24 2.07515 -0.00001 0.00006 -0.00014 -0.00008 2.07507 A25 2.10674 0.00000 0.00002 -0.00001 0.00001 2.10676 A26 2.07618 -0.00001 -0.00001 -0.00002 -0.00003 2.07615 A27 2.10026 0.00000 -0.00001 0.00003 0.00002 2.10028 A28 1.93669 -0.00000 -0.00001 0.00002 0.00001 1.93670 A29 1.89707 -0.00000 -0.00002 0.00001 -0.00001 1.89706 A30 1.93651 -0.00000 0.00002 -0.00004 -0.00002 1.93649 A31 1.90931 0.00000 -0.00001 0.00003 0.00002 1.90934 A32 1.87481 0.00000 0.00000 0.00001 0.00001 1.87482 A33 1.90920 0.00000 0.00001 -0.00002 -0.00000 1.90920 A34 2.11779 0.00000 -0.00001 0.00003 0.00002 2.11780 A35 2.08000 0.00000 0.00000 0.00000 0.00000 2.08000 A36 2.08537 -0.00000 0.00001 -0.00003 -0.00002 2.08535 A37 2.05071 0.00000 0.00002 -0.00003 -0.00000 2.05070 A38 2.11568 -0.00000 0.00002 0.00002 0.00004 2.11572 A39 2.11660 -0.00000 -0.00005 0.00001 -0.00004 2.11656 A40 2.11794 -0.00001 -0.00001 -0.00001 -0.00002 2.11792 A41 2.08519 0.00000 0.00001 0.00002 0.00003 2.08522 A42 2.08002 0.00000 0.00001 -0.00001 -0.00000 2.08002 A43 2.11754 -0.00000 0.00001 0.00003 0.00003 2.11757 A44 2.09276 0.00001 -0.00007 0.00012 0.00005 2.09281 A45 2.07256 -0.00001 0.00006 -0.00014 -0.00008 2.07247 A46 1.94433 -0.00000 0.00001 -0.00002 -0.00001 1.94432 A47 1.93700 0.00001 -0.00002 0.00005 0.00003 1.93703 A48 1.94490 -0.00000 0.00000 -0.00003 -0.00003 1.94487 A49 1.87300 0.00000 0.00001 0.00005 0.00006 1.87306 A50 1.88732 0.00000 0.00001 -0.00001 0.00001 1.88733 A51 1.87410 -0.00000 -0.00001 -0.00005 -0.00006 1.87403 D1 3.12097 0.00041 -0.00032 0.00034 0.00001 3.12099 D2 0.01207 -0.00035 0.00018 -0.00006 0.00012 0.01219 D3 -0.06012 0.00046 -0.00066 0.00084 0.00017 -0.05994 D4 3.11417 -0.00030 -0.00016 0.00044 0.00028 3.11444 D5 -0.01037 0.00015 -0.00008 0.00000 -0.00008 -0.01044 D6 3.12344 0.00010 -0.00013 0.00016 0.00003 3.12348 D7 -3.11288 0.00010 0.00026 -0.00050 -0.00023 -3.11312 D8 0.02093 0.00005 0.00021 -0.00034 -0.00013 0.02080 D9 2.72271 -0.00203 0.00000 0.00000 0.00000 2.72271 D10 -0.45407 -0.00124 -0.00049 0.00053 0.00003 -0.45404 D11 -0.45297 -0.00124 -0.00053 0.00041 -0.00011 -0.45308 D12 2.65344 -0.00044 -0.00102 0.00094 -0.00008 2.65336 D13 -0.00947 0.00035 -0.00018 0.00014 -0.00003 -0.00950 D14 3.10421 0.00030 -0.00042 0.00037 -0.00006 3.10415 D15 -3.11837 -0.00041 0.00033 -0.00026 0.00007 -3.11830 D16 -0.00469 -0.00046 0.00008 -0.00003 0.00005 -0.00464 D17 3.11908 0.00041 -0.00023 0.00037 0.00014 3.11922 D18 -0.05759 0.00046 -0.00064 0.00087 0.00022 -0.05736 D19 0.01138 -0.00035 0.00024 -0.00014 0.00010 0.01148 D20 3.11789 -0.00030 -0.00017 0.00036 0.00019 3.11808 D21 -3.11995 -0.00041 0.00024 -0.00035 -0.00011 -3.12007 D22 -0.00826 -0.00046 0.00004 -0.00004 0.00000 -0.00826 D23 -0.01221 0.00035 -0.00024 0.00016 -0.00008 -0.01229 D24 3.09948 0.00031 -0.00044 0.00047 0.00004 3.09952 D25 -0.00438 0.00015 -0.00015 0.00010 -0.00005 -0.00443 D26 3.12973 0.00010 -0.00013 0.00013 0.00001 3.12973 D27 -3.11122 0.00010 0.00027 -0.00040 -0.00014 -3.11136 D28 0.02288 0.00005 0.00029 -0.00037 -0.00008 0.02280 D29 -0.00220 0.00006 0.00003 -0.00006 -0.00003 -0.00223 D30 -3.14112 -0.00001 0.00010 -0.00018 -0.00008 -3.14119 D31 -3.13619 0.00011 0.00001 -0.00010 -0.00009 -3.13627 D32 0.00808 0.00004 0.00008 -0.00022 -0.00014 0.00795 D33 0.00138 -0.00006 -0.00003 0.00008 0.00005 0.00143 D34 -3.12803 -0.00011 0.00016 -0.00014 0.00002 -3.12801 D35 3.14041 0.00001 -0.00009 0.00019 0.00010 3.14050 D36 0.01100 -0.00004 0.00009 -0.00002 0.00006 0.01106 D37 3.14059 0.00004 -0.00010 0.00025 0.00015 3.14075 D38 -0.00099 0.00004 -0.00009 0.00023 0.00014 -0.00085 D39 0.00170 -0.00004 -0.00003 0.00013 0.00010 0.00180 D40 -3.13989 -0.00003 -0.00002 0.00011 0.00009 -3.13980 D41 0.00604 -0.00015 0.00013 -0.00013 0.00001 0.00604 D42 -3.10590 -0.00011 0.00033 -0.00045 -0.00011 -3.10601 D43 3.13515 -0.00010 -0.00005 0.00009 0.00004 3.13519 D44 0.02322 -0.00005 0.00015 -0.00023 -0.00008 0.02314 D45 1.04121 -0.00000 0.00013 -0.00032 -0.00019 1.04101 D46 3.14148 -0.00000 0.00010 -0.00027 -0.00017 3.14131 D47 -1.04168 -0.00000 0.00012 -0.00031 -0.00019 -1.04187 D48 -2.10038 -0.00000 0.00013 -0.00034 -0.00020 -2.10058 D49 -0.00011 0.00000 0.00011 -0.00029 -0.00018 -0.00029 D50 2.09992 -0.00000 0.00013 -0.00033 -0.00020 2.09972 D51 0.00536 0.00006 -0.00004 -0.00002 -0.00006 0.00531 D52 -3.11477 -0.00000 0.00010 -0.00012 -0.00003 -3.11480 D53 -3.12842 0.00010 0.00001 -0.00018 -0.00017 -3.12859 D54 0.03463 0.00005 0.00015 -0.00028 -0.00013 0.03449 D55 -0.00276 -0.00006 0.00004 0.00010 0.00015 -0.00262 D56 -3.13520 -0.00011 0.00017 -0.00003 0.00014 -3.13506 D57 3.11736 0.00000 -0.00009 0.00021 0.00011 3.11748 D58 -0.01508 -0.00005 0.00003 0.00008 0.00011 -0.01496 D59 -0.55360 0.00003 0.00113 0.00146 0.00259 -0.55101 D60 1.53236 0.00003 0.00114 0.00154 0.00268 1.53504 D61 -2.66311 0.00003 0.00111 0.00150 0.00261 -2.66050 D62 2.61026 -0.00003 0.00127 0.00135 0.00263 2.61288 D63 -1.58697 -0.00003 0.00128 0.00144 0.00271 -1.58425 D64 0.50075 -0.00003 0.00125 0.00139 0.00264 0.50339 D65 0.00508 -0.00016 0.00007 -0.00017 -0.00010 0.00498 D66 -3.10891 -0.00011 0.00032 -0.00039 -0.00008 -3.10899 D67 3.13755 -0.00011 -0.00006 -0.00004 -0.00010 3.13745 D68 0.02355 -0.00006 0.00019 -0.00027 -0.00008 0.02348 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004698 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-1.571067D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614724 -1.239495 0.857847 2 6 0 0.052810 -0.089233 1.298774 3 6 0 1.343739 -0.174835 2.022036 4 6 0 2.246451 0.897209 2.031580 5 6 0 3.442512 0.826326 2.730180 6 6 0 3.783261 -0.319885 3.453698 7 6 0 2.883945 -1.391449 3.455771 8 6 0 1.691297 -1.318895 2.759463 9 1 0 1.004329 -2.153837 2.810388 10 1 0 3.139191 -2.275673 4.025671 11 6 0 5.058771 -0.446343 4.223015 12 8 0 5.314075 -1.463625 4.840001 13 6 0 6.033828 0.715111 4.223883 14 1 0 5.568991 1.615694 4.633467 15 1 0 6.896084 0.446001 4.830013 16 1 0 6.363156 0.949782 3.208303 17 1 0 4.114290 1.674706 2.700129 18 1 0 2.028251 1.789559 1.459095 19 6 0 -1.835013 -1.158972 0.202210 20 6 0 -2.452785 0.070382 -0.033645 21 6 0 -1.793797 1.218152 0.409202 22 6 0 -0.571651 1.142316 1.062575 23 1 0 -0.112172 2.057045 1.415303 24 1 0 -2.247947 2.190063 0.248137 25 6 0 -3.793992 0.152466 -0.715393 26 1 0 -3.925415 -0.657984 -1.434785 27 1 0 -4.608745 0.077858 0.012019 28 1 0 -3.915156 1.099396 -1.244510 29 1 0 -2.313088 -2.070928 -0.139196 30 1 0 -0.160189 -2.212595 0.995016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401114 0.000000 3 C 2.514838 1.482205 0.000000 4 C 3.758919 2.514385 1.401520 0.000000 5 C 4.922846 3.791735 2.430770 1.386950 0.000000 6 C 5.189065 4.314297 2.832307 2.421884 1.397636 7 C 4.360388 3.789952 2.430634 2.769959 2.399376 8 C 2.990013 2.516012 1.404802 2.397733 2.769402 9 H 2.696251 2.730010 2.157115 3.385009 3.851304 10 H 5.020025 4.662857 3.413462 3.852345 3.375307 11 C 6.643944 5.808473 4.326602 3.810074 2.541758 12 O 7.145519 6.489233 5.036415 4.782372 3.632901 13 C 7.704150 6.706400 5.257097 4.379906 2.993064 14 H 7.787537 6.667474 5.279993 4.280807 2.960999 15 H 8.662057 7.719231 6.252896 5.445540 4.059692 16 H 7.681691 6.674302 5.278877 4.281904 2.962094 17 H 5.852362 4.644448 3.399495 2.130794 1.082560 18 H 4.064724 2.730921 2.155065 1.082423 2.131575 19 C 1.387606 2.431187 3.792724 4.922684 6.179346 20 C 2.426727 2.842327 4.324297 5.199193 6.554747 21 C 2.762521 2.431162 3.792858 4.365629 5.741027 22 C 2.390981 1.400876 2.514790 2.990108 4.358241 23 H 3.380901 2.155762 2.732964 2.699652 3.984890 24 H 3.847211 3.404778 4.651846 5.005173 6.356229 25 C 3.810563 4.348928 5.830688 6.677384 8.043200 26 H 4.068783 4.860257 6.320366 7.247499 8.592815 27 H 4.289877 4.838776 6.287772 7.193307 8.530612 28 H 4.558856 4.860647 6.320598 6.981336 8.367079 29 H 2.137713 3.404754 4.651717 5.857602 7.053675 30 H 1.082748 2.155529 2.732953 4.066603 5.022478 6 7 8 9 10 6 C 0.000000 7 C 1.398936 0.000000 8 C 2.419979 1.382939 0.000000 9 H 3.391119 2.128547 1.082426 0.000000 10 H 2.137074 1.082491 2.148280 2.459551 0.000000 11 C 1.494913 2.492339 3.774019 4.620557 2.658981 12 O 2.360798 2.797647 4.180205 4.813484 2.460218 13 C 2.594119 3.866439 5.013909 5.960259 4.166893 14 H 2.885680 4.199922 5.211547 6.194281 4.627751 15 H 3.488623 4.621906 5.872976 6.749134 4.708367 16 H 2.885850 4.200894 5.212928 6.205465 4.633097 17 H 2.157739 3.389108 3.851761 4.933736 4.279412 18 H 3.392382 3.851979 3.386293 4.292410 4.934330 19 C 6.545322 5.736573 4.358896 3.981735 6.372486 20 C 7.155567 6.541687 5.186998 4.998731 7.297411 21 C 6.537437 6.162213 4.909807 4.996550 7.044148 22 C 5.178876 4.908003 3.749389 4.050085 5.850891 23 H 4.997924 5.003233 4.056629 4.574316 6.013138 24 H 7.276739 7.032245 5.842704 6.000992 7.951970 25 C 8.661363 8.023537 6.657922 6.385457 8.743145 26 H 9.134291 8.415634 7.041020 6.675437 9.074258 27 H 9.079048 8.376079 7.013550 6.657172 9.037645 28 H 9.129794 8.632771 7.301523 7.157308 9.430255 29 H 7.289754 6.355678 5.000287 4.439840 6.864065 30 H 5.017795 3.999543 2.709237 2.157575 4.480486 11 12 13 14 15 11 C 0.000000 12 O 1.216846 0.000000 13 C 1.516480 2.375824 0.000000 14 H 2.163513 3.096747 1.093106 0.000000 15 H 2.130832 2.479823 1.087796 1.779884 0.000000 16 H 2.163383 3.096375 1.093128 1.762166 1.779818 17 H 2.776702 3.983423 2.631971 2.420213 3.712748 18 H 4.671463 5.728034 4.984289 4.758541 6.071576 19 C 8.012426 8.527097 9.033532 9.063889 10.011221 20 C 8.649256 9.296758 9.516555 9.408443 10.545027 21 C 8.017069 8.794643 8.722187 8.497829 9.780276 22 C 6.649350 7.463353 7.335443 7.119188 8.393182 23 H 6.394439 7.319005 6.889283 6.544233 7.960613 24 H 8.725733 9.571773 9.304292 8.981400 10.375387 25 C 10.154697 10.790322 11.013586 10.881948 12.046386 26 H 10.619373 11.197775 11.536570 11.495088 12.552742 27 H 10.557847 11.142169 11.463431 11.283130 12.478368 28 H 10.621417 11.347645 11.359282 11.169880 12.418118 29 H 8.718513 9.128791 9.821888 9.924549 10.762751 30 H 6.385700 6.731450 7.573829 7.792151 8.459688 16 17 18 19 20 16 H 0.000000 17 H 2.416847 0.000000 18 H 4.749353 2.430004 0.000000 19 C 8.982951 7.047236 5.019801 0.000000 20 C 9.434213 7.292040 5.026283 1.395915 0.000000 21 C 8.628027 6.353131 4.004601 2.386475 1.395620 22 C 7.261732 4.992301 2.708439 2.762650 2.426810 23 H 6.809607 4.433954 2.157516 3.844807 3.394812 24 H 9.189776 6.837831 4.462364 3.374708 2.148117 25 C 10.917818 8.747796 6.427051 2.529716 1.506770 26 H 11.401661 9.336799 7.057701 2.701948 2.159248 27 H 11.461199 9.266456 7.005259 3.042944 2.156457 28 H 11.202393 8.964551 6.565812 3.394145 2.159536 29 H 9.777916 7.962583 6.025373 1.084794 2.148457 30 H 7.579794 6.024092 4.584962 2.131596 3.395015 21 22 23 24 25 21 C 0.000000 22 C 1.387908 0.000000 23 H 2.131629 1.082713 0.000000 24 H 1.084806 2.138002 2.437521 0.000000 25 C 2.530057 3.811097 4.660804 2.733212 0.000000 26 H 3.385849 4.552540 5.480439 3.709109 1.091616 27 H 3.062998 4.305214 5.109359 3.176558 1.094768 28 H 2.692403 4.062451 4.738606 2.489404 1.091477 29 H 3.374679 3.847310 4.929571 4.279055 2.732867 30 H 3.844721 3.380724 4.290545 4.929499 4.660852 26 27 28 29 30 26 H 0.000000 27 H 1.761149 0.000000 28 H 1.767680 1.761667 0.000000 29 H 2.504907 3.148045 3.720121 0.000000 30 H 4.743172 5.099227 5.484938 2.437516 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2353854 0.2023324 0.1874824 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2019278074 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.45D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.52D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000015 0.000204 0.000006 Rot= 1.000000 -0.000042 -0.000005 -0.000020 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) = -655.458488026 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0043 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 0.001072883 0.000104608 -0.001902229 2 6 -0.001132273 -0.000547763 0.001952646 3 6 -0.000896233 0.001224739 0.001746837 4 6 0.000956225 -0.000785350 -0.001800099 5 6 -0.000000608 0.000000759 0.000000284 6 6 -0.000003877 -0.000001174 -0.000000037 7 6 0.000005324 -0.000000904 0.000002144 8 6 -0.000003588 0.000006559 -0.000003101 9 1 -0.000000650 -0.000001164 0.000000495 10 1 -0.000001256 0.000000072 -0.000000268 11 6 0.000002947 -0.000002905 0.000001166 12 8 -0.000000939 0.000001714 -0.000001656 13 6 0.000000716 0.000001902 0.000001264 14 1 -0.000000303 -0.000000657 0.000000256 15 1 0.000000109 0.000000127 0.000000315 16 1 -0.000000094 -0.000000488 0.000000716 17 1 -0.000000876 0.000000062 0.000000301 18 1 -0.000000059 0.000000774 0.000000831 19 6 0.000000884 -0.000000310 -0.000001298 20 6 0.000001579 0.000000532 0.000003773 21 6 -0.000001664 0.000001337 -0.000003986 22 6 0.000002123 -0.000002198 0.000003697 23 1 0.000001913 0.000001011 0.000000595 24 1 0.000000025 -0.000000385 0.000002007 25 6 -0.000001943 -0.000003336 -0.000001398 26 1 0.000000866 0.000000562 -0.000000378 27 1 -0.000000001 0.000000965 -0.000001122 28 1 0.000000425 0.000000881 -0.000000327 29 1 -0.000000412 -0.000000089 -0.000000806 30 1 -0.000001244 0.000000118 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952646 RMS 0.000474948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030911 RMS 0.000258653 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 14 out of 31 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= -1.75D-08 DEPred=-1.57D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.55D-03 DXMaxT set to 9.93D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00004 0.00140 0.00423 0.01373 0.01630 Eigenvalues --- 0.01714 0.01790 0.01830 0.02004 0.02067 Eigenvalues --- 0.02148 0.02166 0.02198 0.02216 0.02250 Eigenvalues --- 0.02384 0.02447 0.02497 0.02545 0.02618 Eigenvalues --- 0.02676 0.03557 0.06757 0.06814 0.07020 Eigenvalues --- 0.07141 0.12130 0.13222 0.13450 0.14493 Eigenvalues --- 0.14738 0.14922 0.15596 0.15954 0.15959 Eigenvalues --- 0.15983 0.16001 0.16019 0.16055 0.16144 Eigenvalues --- 0.18118 0.19683 0.20281 0.20996 0.22077 Eigenvalues --- 0.22216 0.22974 0.23135 0.23899 0.24694 Eigenvalues --- 0.25839 0.27675 0.30629 0.31218 0.31944 Eigenvalues --- 0.32509 0.32819 0.33289 0.34200 0.34280 Eigenvalues --- 0.34466 0.34473 0.34620 0.35087 0.35365 Eigenvalues --- 0.35405 0.35587 0.35670 0.35737 0.35871 Eigenvalues --- 0.36111 0.36328 0.42119 0.42507 0.42864 Eigenvalues --- 0.44527 0.45434 0.45987 0.46525 0.46813 Eigenvalues --- 0.47955 0.50342 0.892151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.50D-05 Eigenvector: D63 D60 D64 D62 D61 1 0.41321 0.41250 0.40624 0.40617 0.40552 D59 A39 A38 A49 A51 1 0.40545 -0.00759 0.00746 0.00549 -0.00522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.09887701D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.08004 -1.11498 0.03493 Iteration 1 RMS(Cart)= 0.00083296 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64772 -0.00000 -0.00002 -0.00001 -0.00002 2.64770 R2 2.62219 -0.00000 -0.00000 0.00003 0.00003 2.62222 R3 2.04610 -0.00000 -0.00001 0.00001 -0.00000 2.04609 R4 2.80096 -0.00000 0.00010 -0.00009 0.00001 2.80097 R5 2.64727 -0.00001 0.00000 0.00002 0.00002 2.64729 R6 2.64849 -0.00000 0.00002 -0.00001 0.00001 2.64850 R7 2.65469 -0.00001 -0.00004 0.00002 -0.00002 2.65467 R8 2.62095 0.00000 -0.00001 0.00001 -0.00000 2.62095 R9 2.04548 0.00000 -0.00003 0.00002 -0.00000 2.04548 R10 2.64115 0.00001 -0.00001 0.00002 0.00000 2.64115 R11 2.04574 -0.00000 0.00000 -0.00001 -0.00000 2.04574 R12 2.64361 0.00000 -0.00002 0.00002 -0.00001 2.64360 R13 2.82498 0.00000 0.00001 -0.00000 0.00001 2.82499 R14 2.61338 0.00000 0.00000 0.00001 0.00001 2.61339 R15 2.04561 -0.00000 -0.00001 0.00000 -0.00000 2.04561 R16 2.04549 0.00000 -0.00000 0.00001 0.00000 2.04549 R17 2.29951 -0.00000 -0.00001 0.00000 -0.00001 2.29950 R18 2.86573 0.00000 -0.00001 0.00001 0.00001 2.86574 R19 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.06571 -0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.63790 0.00001 -0.00001 -0.00001 -0.00003 2.63787 R23 2.04996 0.00000 -0.00001 0.00000 -0.00000 2.04996 R24 2.63734 0.00001 -0.00001 0.00004 0.00003 2.63737 R25 2.84738 0.00000 0.00001 -0.00000 0.00001 2.84739 R26 2.62277 0.00000 -0.00000 -0.00002 -0.00002 2.62274 R27 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R28 2.04603 0.00000 -0.00002 0.00002 0.00000 2.04604 R29 2.06285 -0.00000 -0.00003 0.00001 -0.00002 2.06283 R30 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 R31 2.06259 0.00000 0.00003 -0.00001 0.00002 2.06261 A1 2.11769 -0.00001 -0.00001 -0.00000 -0.00001 2.11768 A2 2.09203 0.00001 0.00005 -0.00003 0.00002 2.09205 A3 2.07281 0.00000 -0.00004 0.00003 -0.00001 2.07280 A4 2.11893 0.00001 -0.00003 0.00006 0.00003 2.11896 A5 2.04462 0.00002 -0.00002 0.00003 0.00001 2.04463 A6 2.11915 -0.00001 0.00005 -0.00009 -0.00004 2.11912 A7 2.11779 -0.00000 0.00002 -0.00002 -0.00001 2.11778 A8 2.11608 0.00000 0.00001 -0.00001 0.00000 2.11608 A9 2.04881 0.00002 -0.00003 0.00004 0.00000 2.04881 A10 2.11740 -0.00001 0.00000 -0.00001 -0.00001 2.11739 A11 2.09111 0.00001 0.00007 -0.00006 0.00001 2.09112 A12 2.07416 0.00000 -0.00007 0.00007 -0.00001 2.07415 A13 2.10937 -0.00000 0.00001 -0.00000 0.00000 2.10937 A14 2.07271 0.00000 -0.00001 0.00001 -0.00001 2.07271 A15 2.10108 0.00000 0.00001 -0.00000 0.00000 2.10108 A16 2.06261 0.00000 0.00000 -0.00000 0.00000 2.06261 A17 2.14576 -0.00000 -0.00001 0.00001 0.00000 2.14576 A18 2.07481 -0.00000 0.00001 -0.00001 -0.00000 2.07481 A19 2.11002 -0.00000 -0.00003 0.00002 -0.00001 2.11001 A20 2.06563 0.00000 0.00002 -0.00001 0.00001 2.06564 A21 2.10747 -0.00000 0.00000 -0.00001 -0.00001 2.10746 A22 2.11811 -0.00001 0.00005 -0.00004 0.00001 2.11811 A23 2.08963 0.00000 0.00003 -0.00003 0.00000 2.08964 A24 2.07507 0.00001 -0.00008 0.00007 -0.00001 2.07506 A25 2.10676 -0.00000 0.00002 -0.00002 -0.00000 2.10675 A26 2.07615 0.00000 -0.00004 0.00004 0.00000 2.07615 A27 2.10028 -0.00000 0.00002 -0.00002 0.00000 2.10028 A28 1.93670 -0.00000 0.00001 -0.00000 0.00001 1.93670 A29 1.89706 0.00000 -0.00001 0.00002 0.00000 1.89706 A30 1.93649 -0.00000 -0.00002 0.00001 -0.00002 1.93647 A31 1.90934 0.00000 0.00002 -0.00001 0.00001 1.90935 A32 1.87482 0.00000 0.00001 -0.00000 0.00001 1.87483 A33 1.90920 -0.00000 -0.00000 -0.00001 -0.00001 1.90919 A34 2.11780 -0.00000 0.00002 -0.00001 0.00000 2.11781 A35 2.08000 0.00000 0.00000 0.00000 0.00001 2.08001 A36 2.08535 -0.00000 -0.00002 0.00001 -0.00001 2.08535 A37 2.05070 0.00000 0.00000 0.00000 0.00001 2.05071 A38 2.11572 -0.00000 0.00005 -0.00000 0.00005 2.11577 A39 2.11656 -0.00000 -0.00005 -0.00000 -0.00005 2.11650 A40 2.11792 -0.00000 -0.00003 0.00002 -0.00001 2.11791 A41 2.08522 0.00000 0.00003 -0.00002 0.00001 2.08523 A42 2.08002 -0.00000 -0.00000 0.00000 -0.00000 2.08002 A43 2.11757 -0.00001 0.00004 -0.00004 0.00000 2.11757 A44 2.09281 0.00000 0.00004 -0.00005 -0.00001 2.09281 A45 2.07247 0.00001 -0.00008 0.00009 0.00001 2.07248 A46 1.94432 -0.00000 -0.00001 0.00001 -0.00000 1.94431 A47 1.93703 0.00000 0.00003 -0.00002 0.00001 1.93705 A48 1.94487 -0.00000 -0.00003 0.00001 -0.00001 1.94486 A49 1.87306 0.00000 0.00007 -0.00001 0.00005 1.87311 A50 1.88733 0.00000 0.00001 -0.00001 -0.00000 1.88733 A51 1.87403 -0.00000 -0.00007 0.00002 -0.00005 1.87399 D1 3.12099 0.00041 -0.00004 0.00008 0.00004 3.12103 D2 0.01219 -0.00035 0.00016 -0.00011 0.00005 0.01223 D3 -0.05994 0.00046 0.00008 -0.00005 0.00003 -0.05991 D4 3.11444 -0.00030 0.00028 -0.00024 0.00004 3.11448 D5 -0.01044 0.00015 -0.00009 0.00007 -0.00002 -0.01046 D6 3.12348 0.00010 0.00002 -0.00004 -0.00002 3.12345 D7 -3.11312 0.00010 -0.00021 0.00019 -0.00002 -3.11314 D8 0.02080 0.00005 -0.00010 0.00009 -0.00002 0.02078 D9 2.72271 -0.00203 0.00000 0.00000 0.00000 2.72271 D10 -0.45404 -0.00124 -0.00004 0.00001 -0.00003 -0.45406 D11 -0.45308 -0.00123 -0.00020 0.00019 -0.00001 -0.45308 D12 2.65336 -0.00044 -0.00024 0.00021 -0.00003 2.65333 D13 -0.00950 0.00035 -0.00006 0.00002 -0.00004 -0.00954 D14 3.10415 0.00030 -0.00013 0.00013 -0.00000 3.10415 D15 -3.11830 -0.00041 0.00013 -0.00016 -0.00003 -3.11833 D16 -0.00464 -0.00046 0.00007 -0.00006 0.00000 -0.00464 D17 3.11922 0.00041 0.00011 -0.00010 0.00001 3.11923 D18 -0.05736 0.00046 0.00014 -0.00012 0.00002 -0.05734 D19 0.01148 -0.00035 0.00015 -0.00012 0.00003 0.01151 D20 3.11808 -0.00030 0.00018 -0.00014 0.00004 3.11813 D21 -3.12007 -0.00041 -0.00009 0.00006 -0.00003 -3.12009 D22 -0.00826 -0.00046 0.00001 -0.00001 0.00000 -0.00825 D23 -0.01229 0.00035 -0.00012 0.00007 -0.00005 -0.01234 D24 3.09952 0.00030 -0.00003 0.00000 -0.00002 3.09950 D25 -0.00443 0.00015 -0.00008 0.00009 0.00001 -0.00442 D26 3.12973 0.00010 -0.00001 0.00000 -0.00001 3.12972 D27 -3.11136 0.00010 -0.00011 0.00011 -0.00000 -3.11137 D28 0.02280 0.00005 -0.00005 0.00002 -0.00002 0.02278 D29 -0.00223 0.00006 -0.00003 -0.00001 -0.00003 -0.00226 D30 -3.14119 -0.00001 -0.00007 0.00001 -0.00006 -3.14125 D31 -3.13627 0.00011 -0.00009 0.00008 -0.00001 -3.13628 D32 0.00795 0.00004 -0.00013 0.00009 -0.00004 0.00791 D33 0.00143 -0.00006 0.00005 -0.00004 0.00001 0.00144 D34 -3.12801 -0.00011 0.00004 -0.00002 0.00002 -3.12799 D35 3.14050 0.00001 0.00009 -0.00005 0.00004 3.14054 D36 0.01106 -0.00004 0.00008 -0.00003 0.00005 0.01111 D37 3.14075 0.00004 0.00015 -0.00004 0.00011 3.14086 D38 -0.00085 0.00004 0.00014 -0.00003 0.00011 -0.00074 D39 0.00180 -0.00004 0.00011 -0.00003 0.00008 0.00188 D40 -3.13980 -0.00004 0.00010 -0.00002 0.00008 -3.13972 D41 0.00604 -0.00015 0.00003 0.00000 0.00003 0.00607 D42 -3.10601 -0.00010 -0.00007 0.00007 0.00000 -3.10601 D43 3.13519 -0.00010 0.00004 -0.00002 0.00002 3.13521 D44 0.02314 -0.00005 -0.00006 0.00005 -0.00001 0.02313 D45 1.04101 -0.00000 -0.00019 0.00006 -0.00013 1.04088 D46 3.14131 -0.00000 -0.00016 0.00005 -0.00011 3.14120 D47 -1.04187 -0.00000 -0.00019 0.00006 -0.00013 -1.04200 D48 -2.10058 -0.00000 -0.00020 0.00006 -0.00013 -2.10072 D49 -0.00029 0.00000 -0.00018 0.00006 -0.00012 -0.00040 D50 2.09972 -0.00000 -0.00020 0.00006 -0.00014 2.09958 D51 0.00531 0.00006 -0.00007 0.00006 -0.00001 0.00530 D52 -3.11480 -0.00000 -0.00001 -0.00004 -0.00006 -3.11485 D53 -3.12859 0.00011 -0.00018 0.00017 -0.00001 -3.12860 D54 0.03449 0.00005 -0.00012 0.00007 -0.00005 0.03444 D55 -0.00262 -0.00006 0.00016 -0.00015 0.00002 -0.00260 D56 -3.13506 -0.00011 0.00018 -0.00014 0.00004 -3.13502 D57 3.11748 0.00000 0.00011 -0.00004 0.00006 3.11754 D58 -0.01496 -0.00005 0.00012 -0.00004 0.00008 -0.01488 D59 -0.55101 0.00003 0.00298 0.00015 0.00313 -0.54789 D60 1.53504 0.00003 0.00307 0.00013 0.00320 1.53824 D61 -2.66050 0.00003 0.00299 0.00014 0.00314 -2.65736 D62 2.61288 -0.00003 0.00303 0.00004 0.00308 2.61596 D63 -1.58425 -0.00003 0.00313 0.00002 0.00315 -1.58110 D64 0.50339 -0.00003 0.00305 0.00004 0.00309 0.50648 D65 0.00498 -0.00015 -0.00010 0.00011 0.00001 0.00499 D66 -3.10899 -0.00011 -0.00004 0.00001 -0.00003 -3.10902 D67 3.13745 -0.00010 -0.00012 0.00010 -0.00001 3.13743 D68 0.02348 -0.00006 -0.00005 0.00000 -0.00005 0.02343 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005960 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-1.299917D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614670 -1.239546 0.857724 2 6 0 0.052785 -0.089313 1.298806 3 6 0 1.343729 -0.174889 2.022050 4 6 0 2.246340 0.897245 2.031721 5 6 0 3.442416 0.826380 2.730298 6 6 0 3.783289 -0.319900 3.453652 7 6 0 2.884065 -1.391538 3.455618 8 6 0 1.691388 -1.318990 2.759348 9 1 0 1.004493 -2.153999 2.810194 10 1 0 3.139385 -2.275813 4.025404 11 6 0 5.058860 -0.446372 4.222879 12 8 0 5.314317 -1.463760 4.839622 13 6 0 6.033781 0.715202 4.223953 14 1 0 5.568823 1.615675 4.633634 15 1 0 6.896047 0.446106 4.830075 16 1 0 6.363123 0.950035 3.208415 17 1 0 4.114116 1.674824 2.700341 18 1 0 2.028050 1.789659 1.459370 19 6 0 -1.834959 -1.158993 0.202061 20 6 0 -2.452792 0.070346 -0.033624 21 6 0 -1.793889 1.218106 0.409422 22 6 0 -0.571759 1.142242 1.062800 23 1 0 -0.112326 2.056944 1.415664 24 1 0 -2.248107 2.190013 0.248522 25 6 0 -3.793958 0.152529 -0.715454 26 1 0 -3.926576 -0.659589 -1.432725 27 1 0 -4.608748 0.081012 0.012226 28 1 0 -3.913843 1.098263 -1.247018 29 1 0 -2.312978 -2.070921 -0.139496 30 1 0 -0.160096 -2.212644 0.994770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401101 0.000000 3 C 2.514851 1.482209 0.000000 4 C 3.758926 2.514388 1.401524 0.000000 5 C 4.922858 3.791736 2.430770 1.386950 0.000000 6 C 5.189088 4.314301 2.832307 2.421888 1.397639 7 C 4.360425 3.789958 2.430636 2.769964 2.399376 8 C 2.990048 2.516011 1.404793 2.397730 2.769397 9 H 2.696304 2.730013 2.157112 3.385010 3.851300 10 H 5.020057 4.662855 3.413457 3.852349 3.375311 11 C 6.643970 5.808484 4.326609 3.810085 2.541768 12 O 7.145535 6.489237 5.036414 4.782377 3.632905 13 C 7.704182 6.706418 5.257111 4.379923 2.993081 14 H 7.787513 6.667438 5.279953 4.280769 2.960959 15 H 8.662094 7.719247 6.252910 5.445557 4.059709 16 H 7.681772 6.674371 5.278943 4.281974 2.962164 17 H 5.852367 4.644447 3.399494 2.130790 1.082560 18 H 4.064730 2.730932 2.155075 1.082422 2.131571 19 C 1.387620 2.431181 3.792740 4.922680 6.179351 20 C 2.426728 2.842318 4.324292 5.199159 6.554718 21 C 2.762532 2.431162 3.792842 4.365576 5.740976 22 C 2.390985 1.400886 2.514774 2.990070 4.358202 23 H 3.380901 2.155768 2.732925 2.699580 3.984814 24 H 3.847222 3.404780 4.651822 5.005108 6.356159 25 C 3.810594 4.348926 5.830691 6.677333 8.043158 26 H 4.068320 4.860225 6.320326 7.247828 8.593073 27 H 4.290851 4.838821 6.287835 7.192832 8.530225 28 H 4.558489 4.860626 6.320584 6.981289 8.367049 29 H 2.137728 3.404749 4.651744 5.857608 7.053696 30 H 1.082746 2.155526 2.732991 4.066646 5.022531 6 7 8 9 10 6 C 0.000000 7 C 1.398933 0.000000 8 C 2.419977 1.382945 0.000000 9 H 3.391116 2.128547 1.082428 0.000000 10 H 2.137079 1.082490 2.148279 2.459540 0.000000 11 C 1.494920 2.492340 3.774024 4.620559 2.658991 12 O 2.360799 2.797643 4.180205 4.813480 2.460226 13 C 2.594130 3.866445 5.013919 5.960265 4.166907 14 H 2.885644 4.199878 5.211498 6.194230 4.627720 15 H 3.488635 4.621912 5.872986 6.749140 4.708381 16 H 2.885901 4.200943 5.212989 6.205525 4.633147 17 H 2.157742 3.389107 3.851755 4.933732 4.279419 18 H 3.392383 3.851984 3.386293 4.292416 4.934334 19 C 6.545352 5.736628 4.358949 3.981819 6.372545 20 C 7.155563 6.541709 5.187019 4.998783 7.297438 21 C 6.537408 6.162208 4.909802 4.996573 7.044145 22 C 5.178849 4.907988 3.749370 4.050082 5.850873 23 H 4.997859 5.003179 4.056575 4.574280 6.013081 24 H 7.276693 7.032223 5.842685 6.001001 7.951949 25 C 8.661368 8.023589 6.657975 6.385561 8.743215 26 H 9.134226 8.415253 7.040582 6.674658 9.073651 27 H 9.079121 8.376611 7.014157 6.658256 9.038461 28 H 9.129804 8.632812 7.301554 7.157388 9.430315 29 H 7.289805 6.355759 5.000364 4.439953 6.864156 30 H 5.017854 3.999613 2.709307 2.157654 4.480547 11 12 13 14 15 11 C 0.000000 12 O 1.216844 0.000000 13 C 1.516484 2.375826 0.000000 14 H 2.163520 3.096792 1.093104 0.000000 15 H 2.130836 2.479829 1.087796 1.779889 0.000000 16 H 2.163375 3.096326 1.093129 1.762168 1.779813 17 H 2.776713 3.983430 2.631992 2.420184 3.712770 18 H 4.671469 5.728034 4.984300 4.758496 6.071588 19 C 8.012462 8.527133 9.033564 9.063863 10.011260 20 C 8.649262 9.296772 9.516549 9.408381 10.545025 21 C 8.017051 8.794638 8.722154 8.497738 9.780243 22 C 6.649336 7.463345 7.335422 7.119111 8.393158 23 H 6.394389 7.318968 6.889222 6.544119 7.960546 24 H 8.725698 9.571755 9.304234 8.981284 10.375326 25 C 10.154713 10.790362 11.013572 10.881874 12.046381 26 H 10.619292 11.197460 11.536756 11.495222 12.552864 27 H 10.557954 11.142589 11.463170 11.282533 12.478192 28 H 10.621444 11.347690 11.359290 11.170082 12.418136 29 H 8.718571 9.128849 9.821942 9.924542 10.762816 30 H 6.385758 6.731486 7.573903 7.792167 8.459768 16 17 18 19 20 16 H 0.000000 17 H 2.416918 0.000000 18 H 4.749419 2.429993 0.000000 19 C 8.983024 7.047228 5.019783 0.000000 20 C 9.434248 7.291995 5.026232 1.395901 0.000000 21 C 8.628040 6.353064 4.004533 2.386480 1.395634 22 C 7.261764 4.992255 2.708399 2.762649 2.426806 23 H 6.809600 4.433872 2.157443 3.844808 3.394818 24 H 9.189766 6.837742 4.462281 3.374714 2.148136 25 C 10.917832 8.747723 6.426961 2.529743 1.506775 26 H 11.402148 9.337261 7.058371 2.701257 2.159243 27 H 11.460925 9.265773 7.004341 3.044266 2.156470 28 H 11.202182 8.964496 6.565718 3.393640 2.159539 29 H 9.778007 7.962589 6.025361 1.084793 2.148437 30 H 7.579918 6.024140 4.585004 2.131604 3.395010 21 22 23 24 25 21 C 0.000000 22 C 1.387897 0.000000 23 H 2.131625 1.082715 0.000000 24 H 1.084807 2.137993 2.437517 0.000000 25 C 2.530035 3.811073 4.660780 2.733175 0.000000 26 H 3.386384 4.552915 5.481001 3.709998 1.091605 27 H 3.061729 4.304322 5.108009 3.174327 1.094767 28 H 2.693021 4.062845 4.739249 2.490630 1.091488 29 H 3.374680 3.847307 4.929570 4.279057 2.732903 30 H 3.844731 3.380733 4.290550 4.929510 4.660886 26 27 28 29 30 26 H 0.000000 27 H 1.761174 0.000000 28 H 1.767680 1.761643 0.000000 29 H 2.503597 3.150301 3.719287 0.000000 30 H 4.742476 5.100663 5.484371 2.437529 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2353888 0.2023322 0.1874821 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2014493467 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.45D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.52D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000026 0.000177 0.000009 Rot= 1.000000 -0.000044 -0.000005 -0.000024 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) = -655.458488028 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0043 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 0.001073543 0.000106710 -0.001901857 2 6 -0.001129617 -0.000546624 0.001956226 3 6 -0.000899157 0.001228618 0.001746280 4 6 0.000956694 -0.000787672 -0.001798221 5 6 -0.000000185 -0.000000323 -0.000000593 6 6 0.000000042 -0.000000261 0.000000380 7 6 0.000000251 0.000000059 0.000000251 8 6 0.000000420 -0.000000623 -0.000001055 9 1 -0.000000663 0.000000077 -0.000000199 10 1 0.000000017 -0.000000132 -0.000000247 11 6 -0.000000020 0.000001061 -0.000000234 12 8 -0.000000005 -0.000000643 0.000000239 13 6 -0.000000299 -0.000000531 0.000000560 14 1 -0.000000318 0.000000029 0.000000410 15 1 -0.000000262 0.000000072 0.000000344 16 1 -0.000000207 0.000000227 0.000000343 17 1 -0.000000238 0.000000294 0.000000806 18 1 -0.000000133 -0.000000021 -0.000000241 19 6 -0.000000456 0.000000384 -0.000000368 20 6 0.000000189 0.000000457 -0.000001074 21 6 0.000000518 -0.000000358 0.000000204 22 6 -0.000001730 0.000000351 -0.000000914 23 1 0.000000208 -0.000000314 0.000000643 24 1 0.000000093 0.000000042 0.000000220 25 6 0.000000242 -0.000000188 -0.000000443 26 1 0.000000243 -0.000000024 -0.000000162 27 1 -0.000000196 -0.000000117 -0.000000262 28 1 0.000000161 -0.000000165 0.000000155 29 1 0.000000313 -0.000000041 -0.000000518 30 1 0.000000551 -0.000000344 -0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956226 RMS 0.000475153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002031432 RMS 0.000258717 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 14 out of 31 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= -2.16D-09 DEPred=-1.30D-09 R= 1.66D+00 Trust test= 1.66D+00 RLast= 7.68D-03 DXMaxT set to 9.93D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00004 0.00140 0.00422 0.01374 0.01679 Eigenvalues --- 0.01724 0.01791 0.01898 0.01982 0.02069 Eigenvalues --- 0.02147 0.02164 0.02196 0.02220 0.02264 Eigenvalues --- 0.02369 0.02449 0.02493 0.02547 0.02618 Eigenvalues --- 0.02678 0.03559 0.06757 0.06818 0.07027 Eigenvalues --- 0.07138 0.12312 0.13247 0.13444 0.14483 Eigenvalues --- 0.14657 0.14918 0.15590 0.15932 0.15976 Eigenvalues --- 0.15995 0.16010 0.16015 0.16059 0.16170 Eigenvalues --- 0.18197 0.19712 0.20361 0.20955 0.22070 Eigenvalues --- 0.22340 0.22974 0.23205 0.24012 0.24987 Eigenvalues --- 0.25937 0.27769 0.30566 0.31254 0.31951 Eigenvalues --- 0.32535 0.33126 0.33440 0.34203 0.34288 Eigenvalues --- 0.34471 0.34495 0.34640 0.35090 0.35367 Eigenvalues --- 0.35405 0.35587 0.35665 0.35765 0.35888 Eigenvalues --- 0.36112 0.36417 0.42121 0.42504 0.42865 Eigenvalues --- 0.44643 0.45429 0.45955 0.46542 0.46841 Eigenvalues --- 0.47958 0.50334 0.892831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.52D-05 Eigenvector: D63 D60 D64 D62 D61 1 0.41323 0.41274 0.40606 0.40593 0.40557 D59 A39 A38 A49 A51 1 0.40545 -0.00730 0.00715 0.00560 -0.00544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.01128583D-08. 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: 1.36391 -0.36391 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030461 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64770 -0.00000 -0.00001 0.00000 -0.00001 2.64769 R2 2.62222 0.00000 0.00001 -0.00000 0.00001 2.62223 R3 2.04609 0.00000 -0.00000 0.00000 0.00000 2.04610 R4 2.80097 -0.00000 0.00000 -0.00001 -0.00001 2.80096 R5 2.64729 -0.00000 0.00001 0.00000 0.00001 2.64730 R6 2.64850 -0.00000 0.00000 -0.00000 0.00000 2.64850 R7 2.65467 -0.00000 -0.00001 0.00000 -0.00000 2.65467 R8 2.62095 -0.00000 -0.00000 -0.00000 -0.00000 2.62095 R9 2.04548 0.00000 -0.00000 0.00000 0.00000 2.04548 R10 2.64115 0.00000 0.00000 -0.00000 0.00000 2.64115 R11 2.04574 0.00000 -0.00000 0.00000 -0.00000 2.04574 R12 2.64360 0.00000 -0.00000 0.00000 -0.00000 2.64360 R13 2.82499 -0.00000 0.00000 -0.00001 -0.00000 2.82499 R14 2.61339 0.00000 0.00000 -0.00000 0.00000 2.61339 R15 2.04561 -0.00000 -0.00000 0.00000 -0.00000 2.04561 R16 2.04549 0.00000 0.00000 -0.00000 0.00000 2.04549 R17 2.29950 0.00000 -0.00000 0.00000 0.00000 2.29950 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.06567 0.00000 -0.00000 0.00000 -0.00000 2.06567 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.63787 0.00000 -0.00001 -0.00000 -0.00001 2.63786 R23 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R24 2.63737 0.00001 0.00001 -0.00000 0.00001 2.63738 R25 2.84739 -0.00000 0.00000 -0.00000 0.00000 2.84739 R26 2.62274 -0.00000 -0.00001 -0.00000 -0.00001 2.62274 R27 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R28 2.04604 0.00000 0.00000 -0.00000 0.00000 2.04604 R29 2.06283 -0.00000 -0.00001 0.00000 -0.00001 2.06283 R30 2.06881 0.00000 -0.00000 0.00000 0.00000 2.06881 R31 2.06261 -0.00000 0.00001 -0.00000 0.00001 2.06262 A1 2.11768 -0.00001 -0.00000 0.00000 -0.00000 2.11768 A2 2.09205 0.00001 0.00001 -0.00000 0.00000 2.09205 A3 2.07280 0.00000 -0.00000 0.00000 -0.00000 2.07280 A4 2.11896 -0.00000 0.00001 -0.00002 -0.00001 2.11895 A5 2.04463 0.00002 0.00000 -0.00000 -0.00000 2.04463 A6 2.11912 0.00000 -0.00001 0.00002 0.00001 2.11912 A7 2.11778 0.00000 -0.00000 0.00001 0.00001 2.11779 A8 2.11608 -0.00000 0.00000 -0.00001 -0.00001 2.11608 A9 2.04881 0.00002 0.00000 -0.00000 -0.00000 2.04881 A10 2.11739 -0.00001 -0.00000 0.00000 -0.00000 2.11739 A11 2.09112 0.00001 0.00000 -0.00000 -0.00000 2.09112 A12 2.07415 0.00000 -0.00000 0.00000 0.00000 2.07415 A13 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A14 2.07271 0.00000 -0.00000 0.00000 -0.00000 2.07271 A15 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A16 2.06261 0.00000 0.00000 -0.00000 0.00000 2.06261 A17 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A18 2.07481 -0.00000 -0.00000 0.00000 0.00000 2.07481 A19 2.11001 -0.00000 -0.00000 0.00000 -0.00000 2.11001 A20 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06565 A21 2.10746 -0.00000 -0.00000 0.00000 -0.00000 2.10746 A22 2.11811 -0.00001 0.00000 -0.00000 0.00000 2.11812 A23 2.08964 0.00000 0.00000 -0.00001 -0.00000 2.08963 A24 2.07506 0.00001 -0.00000 0.00001 0.00000 2.07506 A25 2.10675 -0.00000 -0.00000 0.00000 -0.00000 2.10675 A26 2.07615 -0.00000 0.00000 -0.00000 0.00000 2.07615 A27 2.10028 0.00000 0.00000 -0.00000 0.00000 2.10029 A28 1.93670 -0.00000 0.00000 -0.00000 0.00000 1.93670 A29 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A30 1.93647 -0.00000 -0.00001 0.00000 -0.00000 1.93647 A31 1.90935 0.00000 0.00000 -0.00000 0.00000 1.90935 A32 1.87483 -0.00000 0.00000 -0.00000 -0.00000 1.87483 A33 1.90919 0.00000 -0.00000 0.00000 -0.00000 1.90919 A34 2.11781 -0.00000 0.00000 0.00000 0.00000 2.11781 A35 2.08001 0.00000 0.00000 -0.00000 0.00000 2.08001 A36 2.08535 -0.00000 -0.00000 0.00000 -0.00000 2.08534 A37 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A38 2.11577 -0.00000 0.00002 -0.00000 0.00002 2.11579 A39 2.11650 -0.00000 -0.00002 0.00000 -0.00002 2.11649 A40 2.11791 -0.00000 -0.00000 0.00000 -0.00000 2.11791 A41 2.08523 0.00000 0.00000 -0.00000 0.00000 2.08523 A42 2.08002 -0.00000 -0.00000 -0.00000 -0.00000 2.08001 A43 2.11757 -0.00001 0.00000 0.00000 0.00000 2.11758 A44 2.09281 0.00000 -0.00000 -0.00000 -0.00001 2.09280 A45 2.07248 0.00001 0.00000 0.00000 0.00000 2.07248 A46 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A47 1.93705 0.00000 0.00000 -0.00000 0.00000 1.93705 A48 1.94486 -0.00000 -0.00000 0.00000 -0.00000 1.94486 A49 1.87311 -0.00000 0.00002 -0.00000 0.00001 1.87313 A50 1.88733 0.00000 -0.00000 0.00000 0.00000 1.88733 A51 1.87399 -0.00000 -0.00002 0.00000 -0.00002 1.87397 D1 3.12103 0.00041 0.00001 -0.00001 0.00001 3.12103 D2 0.01223 -0.00035 0.00002 -0.00001 0.00001 0.01224 D3 -0.05991 0.00046 0.00001 -0.00002 -0.00000 -0.05991 D4 3.11448 -0.00030 0.00001 -0.00002 -0.00001 3.11448 D5 -0.01046 0.00015 -0.00001 0.00001 -0.00000 -0.01046 D6 3.12345 0.00010 -0.00001 0.00000 -0.00000 3.12345 D7 -3.11314 0.00010 -0.00001 0.00002 0.00001 -3.11312 D8 0.02078 0.00005 -0.00001 0.00001 0.00001 0.02079 D9 2.72271 -0.00203 0.00000 0.00000 0.00000 2.72271 D10 -0.45406 -0.00124 -0.00001 0.00001 0.00000 -0.45406 D11 -0.45308 -0.00123 -0.00000 0.00000 0.00000 -0.45308 D12 2.65333 -0.00044 -0.00001 0.00002 0.00000 2.65333 D13 -0.00954 0.00035 -0.00001 0.00001 -0.00001 -0.00955 D14 3.10415 0.00030 -0.00000 -0.00001 -0.00001 3.10414 D15 -3.11833 -0.00041 -0.00001 0.00000 -0.00001 -3.11834 D16 -0.00464 -0.00046 0.00000 -0.00001 -0.00001 -0.00465 D17 3.11923 0.00041 0.00000 0.00000 0.00001 3.11923 D18 -0.05734 0.00046 0.00001 -0.00001 -0.00000 -0.05735 D19 0.01151 -0.00035 0.00001 -0.00001 0.00000 0.01151 D20 3.11813 -0.00030 0.00002 -0.00002 -0.00001 3.11812 D21 -3.12009 -0.00041 -0.00001 0.00001 -0.00000 -3.12009 D22 -0.00825 -0.00046 0.00000 -0.00002 -0.00002 -0.00827 D23 -0.01234 0.00035 -0.00002 0.00002 0.00000 -0.01234 D24 3.09950 0.00030 -0.00001 -0.00001 -0.00001 3.09948 D25 -0.00442 0.00015 0.00000 -0.00001 -0.00000 -0.00442 D26 3.12972 0.00010 -0.00000 0.00001 0.00001 3.12973 D27 -3.11137 0.00010 -0.00000 0.00001 0.00001 -3.11136 D28 0.02278 0.00005 -0.00001 0.00003 0.00002 0.02279 D29 -0.00226 0.00006 -0.00001 0.00001 0.00000 -0.00226 D30 -3.14125 -0.00001 -0.00002 0.00002 -0.00000 -3.14125 D31 -3.13628 0.00011 -0.00000 -0.00001 -0.00001 -3.13629 D32 0.00791 0.00004 -0.00001 0.00000 -0.00001 0.00790 D33 0.00144 -0.00006 0.00001 -0.00000 0.00000 0.00145 D34 -3.12799 -0.00011 0.00001 -0.00001 0.00000 -3.12799 D35 3.14054 0.00001 0.00001 -0.00001 0.00000 3.14055 D36 0.01111 -0.00004 0.00002 -0.00001 0.00000 0.01112 D37 3.14086 0.00004 0.00004 -0.00003 0.00001 3.14087 D38 -0.00074 0.00004 0.00004 -0.00003 0.00001 -0.00073 D39 0.00188 -0.00004 0.00003 -0.00002 0.00001 0.00189 D40 -3.13972 -0.00004 0.00003 -0.00002 0.00001 -3.13971 D41 0.00607 -0.00015 0.00001 -0.00001 -0.00000 0.00607 D42 -3.10601 -0.00010 0.00000 0.00001 0.00001 -3.10600 D43 3.13521 -0.00010 0.00001 -0.00001 -0.00000 3.13521 D44 0.02313 -0.00005 -0.00000 0.00001 0.00001 0.02314 D45 1.04088 -0.00000 -0.00005 0.00003 -0.00002 1.04086 D46 3.14120 0.00000 -0.00004 0.00002 -0.00002 3.14118 D47 -1.04200 0.00000 -0.00005 0.00003 -0.00002 -1.04202 D48 -2.10072 -0.00000 -0.00005 0.00003 -0.00002 -2.10074 D49 -0.00040 -0.00000 -0.00004 0.00002 -0.00002 -0.00042 D50 2.09958 0.00000 -0.00005 0.00003 -0.00002 2.09956 D51 0.00530 0.00006 -0.00000 -0.00000 -0.00001 0.00529 D52 -3.11485 -0.00000 -0.00002 0.00002 0.00000 -3.11485 D53 -3.12860 0.00011 -0.00000 0.00000 -0.00000 -3.12860 D54 0.03444 0.00005 -0.00002 0.00003 0.00001 0.03445 D55 -0.00260 -0.00006 0.00001 -0.00000 0.00000 -0.00259 D56 -3.13502 -0.00011 0.00001 -0.00001 0.00001 -3.13501 D57 3.11754 0.00000 0.00002 -0.00003 -0.00000 3.11754 D58 -0.01488 -0.00005 0.00003 -0.00003 -0.00000 -0.01488 D59 -0.54789 0.00003 0.00114 -0.00000 0.00114 -0.54675 D60 1.53824 0.00003 0.00116 -0.00001 0.00116 1.53939 D61 -2.65736 0.00003 0.00114 -0.00001 0.00113 -2.65623 D62 2.61596 -0.00003 0.00112 0.00003 0.00115 2.61710 D63 -1.58110 -0.00003 0.00115 0.00002 0.00117 -1.57994 D64 0.50648 -0.00003 0.00112 0.00002 0.00114 0.50763 D65 0.00499 -0.00015 0.00000 -0.00000 0.00000 0.00499 D66 -3.10902 -0.00010 -0.00001 0.00001 0.00000 -3.10902 D67 3.13743 -0.00010 -0.00000 0.00000 -0.00000 3.13743 D68 0.02343 -0.00005 -0.00002 0.00002 -0.00000 0.02343 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.002115 0.001800 NO RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.793469D-11 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4011 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3876 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4822 -DE/DX = 0.0 ! ! R5 R(2,22) 1.4009 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4015 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4048 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3869 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0824 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3976 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3989 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4949 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3829 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0824 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2168 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3959 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3956 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5068 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3879 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0827 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.3341 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.8656 -DE/DX = 0.0 ! ! A3 A(19,1,30) 118.7629 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4075 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.1487 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.4164 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3401 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.2427 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.388 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.3175 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.8126 -DE/DX = 0.0 ! ! A12 A(5,4,18) 118.8402 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8581 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.7573 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3832 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.1789 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.943 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.8779 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.8948 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3527 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.7488 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.359 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.7274 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.8921 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.708 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9545 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3375 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9649 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6937 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9518 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3974 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4196 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3887 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.3413 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.1758 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4815 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.4971 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.2246 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.2666 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.3471 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4747 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.1762 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.328 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.9089 -DE/DX = 0.0 ! ! A45 A(21,22,23) 118.7442 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.401 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9846 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4321 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3215 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1359 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3714 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 178.8217 -DE/DX = 0.0004 ! ! D2 D(19,1,2,22) 0.701 -DE/DX = -0.0004 ! ! D3 D(30,1,2,3) -3.4326 -DE/DX = 0.0005 ! ! D4 D(30,1,2,22) 178.4468 -DE/DX = -0.0003 ! ! D5 D(2,1,19,20) -0.5995 -DE/DX = 0.0002 ! ! D6 D(2,1,19,29) 178.9607 -DE/DX = 0.0001 ! ! D7 D(30,1,19,20) -178.3696 -DE/DX = 0.0001 ! ! D8 D(30,1,19,29) 1.1907 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 155.9999 -DE/DX = -0.002 ! ! D10 D(1,2,3,8) -26.0159 -DE/DX = -0.0012 ! ! D11 D(22,2,3,4) -25.9597 -DE/DX = -0.0012 ! ! D12 D(22,2,3,8) 152.0245 -DE/DX = -0.0004 ! ! D13 D(1,2,22,21) -0.5466 -DE/DX = 0.0004 ! ! D14 D(1,2,22,23) 177.8546 -DE/DX = 0.0003 ! ! D15 D(3,2,22,21) -178.6671 -DE/DX = -0.0004 ! ! D16 D(3,2,22,23) -0.2659 -DE/DX = -0.0005 ! ! D17 D(2,3,4,5) 178.7186 -DE/DX = 0.0004 ! ! D18 D(2,3,4,18) -3.2856 -DE/DX = 0.0005 ! ! D19 D(8,3,4,5) 0.6596 -DE/DX = -0.0004 ! ! D20 D(8,3,4,18) 178.6554 -DE/DX = -0.0003 ! ! D21 D(2,3,8,7) -178.768 -DE/DX = -0.0004 ! ! D22 D(2,3,8,9) -0.4729 -DE/DX = -0.0005 ! ! D23 D(4,3,8,7) -0.7071 -DE/DX = 0.0004 ! ! D24 D(4,3,8,9) 177.588 -DE/DX = 0.0003 ! ! D25 D(3,4,5,6) -0.2533 -DE/DX = 0.0002 ! ! D26 D(3,4,5,17) 179.3198 -DE/DX = 0.0001 ! ! D27 D(18,4,5,6) -178.2682 -DE/DX = 0.0001 ! ! D28 D(18,4,5,17) 1.305 -DE/DX = 0.0001 ! ! D29 D(4,5,6,7) -0.1295 -DE/DX = 0.0001 ! ! D30 D(4,5,6,11) -179.9806 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.6958 -DE/DX = 0.0001 ! ! D32 D(17,5,6,11) 0.4532 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.0827 -DE/DX = -0.0001 ! ! D34 D(5,6,7,10) -179.2206 -DE/DX = -0.0001 ! ! D35 D(11,6,7,8) 179.9399 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.6367 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) 179.958 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0425 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.1079 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.8926 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.3478 -DE/DX = -0.0002 ! ! D42 D(6,7,8,9) -177.9612 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) 179.6343 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) 1.3253 -DE/DX = -0.0001 ! ! D45 D(6,11,13,14) 59.6382 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9773 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.7024 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3622 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0231 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.2971 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3035 -DE/DX = 0.0001 ! ! D52 D(1,19,20,25) -178.468 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.2555 -DE/DX = 0.0001 ! ! D54 D(29,19,20,25) 1.9731 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.1489 -DE/DX = -0.0001 ! ! D56 D(19,20,21,24) -179.6235 -DE/DX = -0.0001 ! ! D57 D(25,20,21,22) 178.622 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -0.8526 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -31.3916 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 88.1346 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.2557 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.8834 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -90.5905 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 29.0193 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.2856 -DE/DX = -0.0002 ! ! D66 D(20,21,22,23) -178.1338 -DE/DX = -0.0001 ! ! D67 D(24,21,22,2) 179.7618 -DE/DX = -0.0001 ! ! D68 D(24,21,22,23) 1.3424 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03892985 RMS(Int)= 0.01313857 Iteration 2 RMS(Cart)= 0.00201401 RMS(Int)= 0.01312288 Iteration 3 RMS(Cart)= 0.00001742 RMS(Int)= 0.01312288 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.01312288 Iteration 1 RMS(Cart)= 0.02406625 RMS(Int)= 0.00772681 Iteration 2 RMS(Cart)= 0.01419257 RMS(Int)= 0.00861060 Iteration 3 RMS(Cart)= 0.00836026 RMS(Int)= 0.00980627 Iteration 4 RMS(Cart)= 0.00492195 RMS(Int)= 0.01066808 Iteration 5 RMS(Cart)= 0.00289681 RMS(Int)= 0.01121669 Iteration 6 RMS(Cart)= 0.00170461 RMS(Int)= 0.01155163 Iteration 7 RMS(Cart)= 0.00100297 RMS(Int)= 0.01175251 Iteration 8 RMS(Cart)= 0.00059010 RMS(Int)= 0.01187195 Iteration 9 RMS(Cart)= 0.00034717 RMS(Int)= 0.01194263 Iteration 10 RMS(Cart)= 0.00020425 RMS(Int)= 0.01198436 Iteration 11 RMS(Cart)= 0.00012016 RMS(Int)= 0.01200895 Iteration 12 RMS(Cart)= 0.00007069 RMS(Int)= 0.01202344 Iteration 13 RMS(Cart)= 0.00004159 RMS(Int)= 0.01203197 Iteration 14 RMS(Cart)= 0.00002447 RMS(Int)= 0.01203698 Iteration 15 RMS(Cart)= 0.00001439 RMS(Int)= 0.01203994 Iteration 16 RMS(Cart)= 0.00000847 RMS(Int)= 0.01204168 Iteration 17 RMS(Cart)= 0.00000498 RMS(Int)= 0.01204270 Iteration 18 RMS(Cart)= 0.00000293 RMS(Int)= 0.01204330 Iteration 19 RMS(Cart)= 0.00000172 RMS(Int)= 0.01204365 Iteration 20 RMS(Cart)= 0.00000101 RMS(Int)= 0.01204386 Iteration 21 RMS(Cart)= 0.00000060 RMS(Int)= 0.01204398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637310 -1.253643 0.879684 2 6 0 0.106271 -0.108133 1.198169 3 6 0 1.400746 -0.202236 1.914006 4 6 0 2.260289 0.901347 2.014610 5 6 0 3.436080 0.838449 2.747647 6 6 0 3.792104 -0.325990 3.432735 7 6 0 2.924630 -1.421042 3.366755 8 6 0 1.752246 -1.355539 2.636065 9 1 0 1.084504 -2.207563 2.643416 10 1 0 3.185330 -2.316955 3.915586 11 6 0 5.046377 -0.445024 4.237455 12 8 0 5.313879 -1.478347 4.821856 13 6 0 5.984334 0.744330 4.315690 14 1 0 5.478992 1.613455 4.745104 15 1 0 6.835198 0.477023 4.938518 16 1 0 6.337918 1.029451 3.321238 17 1 0 4.077820 1.710003 2.778618 18 1 0 2.026512 1.814222 1.481839 19 6 0 -1.883465 -1.163672 0.275662 20 6 0 -2.462778 0.072828 -0.012117 21 6 0 -1.741431 1.216926 0.331628 22 6 0 -0.493453 1.130489 0.932963 23 1 0 0.010363 2.045664 1.218413 24 1 0 -2.168312 2.195304 0.137917 25 6 0 -3.830782 0.168266 -0.636782 26 1 0 -4.028775 -0.680731 -1.294357 27 1 0 -4.612448 0.175909 0.130186 28 1 0 -3.938883 1.083631 -1.221685 29 1 0 -2.414959 -2.074893 0.020908 30 1 0 -0.220689 -2.235215 1.068522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402333 0.000000 3 C 2.515741 1.482210 0.000000 4 C 3.785251 2.515039 1.402437 0.000000 5 C 4.945568 3.792694 2.433221 1.387005 0.000000 6 C 5.195991 4.315798 2.835567 2.421547 1.397146 7 C 4.347524 3.790732 2.432733 2.768237 2.397952 8 C 2.967362 2.516506 1.405358 2.395381 2.767911 9 H 2.642982 2.730071 2.157171 3.382779 3.849541 10 H 4.995989 4.663030 3.415127 3.850568 3.373949 11 C 6.650774 5.809941 4.329895 3.809992 2.541631 12 O 7.141979 6.490592 5.039510 4.782048 3.632632 13 C 7.722966 6.708000 5.260547 4.380426 2.993530 14 H 7.782729 6.664139 5.286203 4.280507 2.960399 15 H 8.678002 7.720822 6.256383 5.446015 4.060117 16 H 7.734825 6.680939 5.279491 4.283777 2.964145 17 H 5.884012 4.645066 3.401608 2.130974 1.082773 18 H 4.107352 2.731894 2.155100 1.082514 2.131029 19 C 1.387746 2.433974 3.794018 4.945599 6.198125 20 C 2.426349 2.845620 4.325787 5.205904 6.557362 21 C 2.761007 2.433244 3.793576 4.352675 5.725994 22 C 2.389062 1.401494 2.515271 2.967417 4.338155 23 H 3.379297 2.156027 2.733143 2.646802 3.940997 24 H 3.845702 3.406418 4.651974 4.980844 6.329372 25 C 3.810479 4.352450 5.832039 6.683445 8.044301 26 H 4.068994 4.862011 6.324733 7.280423 8.623790 27 H 4.290348 4.846398 6.283591 7.163227 8.489338 28 H 4.558397 4.862023 6.324370 6.995468 8.378889 29 H 2.138220 3.407446 4.652985 5.889890 7.082183 30 H 1.082921 2.155966 2.734392 4.109544 5.063479 6 7 8 9 10 6 C 0.000000 7 C 1.398572 0.000000 8 C 2.419850 1.382998 0.000000 9 H 3.390346 2.127887 1.082534 0.000000 10 H 2.136647 1.082515 2.148306 2.458425 0.000000 11 C 1.494974 2.492497 3.774227 4.619951 2.659177 12 O 2.360802 2.798055 4.180669 4.813001 2.460755 13 C 2.594430 3.866666 5.014096 5.959741 4.167251 14 H 2.886062 4.199141 5.210721 6.191026 4.625701 15 H 3.488931 4.622297 5.873328 6.748703 4.708954 16 H 2.886316 4.202085 5.214022 6.207743 4.635784 17 H 2.157492 3.388097 3.850476 4.932094 4.278508 18 H 3.391727 3.850514 3.384501 4.290851 4.932809 19 C 6.548351 5.721790 4.338976 3.937614 6.346006 20 C 7.151896 6.532427 5.178758 4.983498 7.282790 21 C 6.528205 6.159789 4.912615 5.005736 7.043155 22 C 5.170704 4.910901 3.758198 4.069175 5.857845 23 H 4.982924 5.012623 4.075792 4.612414 6.032214 24 H 7.262183 7.031459 5.849787 6.020264 7.955673 25 C 8.655266 8.011854 6.648587 6.369010 8.725032 26 H 9.145347 8.403801 7.023090 6.631960 9.047874 27 H 9.044071 8.356625 7.009572 6.667272 9.019366 28 H 9.133390 8.627572 7.295255 7.141805 9.418596 29 H 7.295674 6.335095 4.972134 4.375087 6.825712 30 H 5.033602 3.979671 2.668987 2.045625 4.439979 11 12 13 14 15 11 C 0.000000 12 O 1.216897 0.000000 13 C 1.516723 2.376133 0.000000 14 H 2.163839 3.097159 1.093227 0.000000 15 H 2.131089 2.480220 1.087813 1.779939 0.000000 16 H 2.163702 3.096701 1.093274 1.762444 1.779904 17 H 2.776770 3.983496 2.632473 2.416541 3.713293 18 H 4.670888 5.727434 4.983948 4.754873 6.071259 19 C 8.014673 8.518725 9.047904 9.049537 10.022435 20 C 8.643752 9.287079 9.514964 9.384903 10.541562 21 C 8.005742 8.786583 8.705374 8.471748 9.763680 22 C 6.640153 7.460202 7.318038 7.101815 8.377387 23 H 6.378055 7.316471 6.853826 6.521523 7.929577 24 H 8.708001 9.561285 9.274953 8.946841 10.347050 25 C 10.145850 10.776497 11.008875 10.850122 12.039204 26 H 10.630846 11.195063 11.565716 11.495043 12.578356 27 H 10.514187 11.103166 11.407600 11.189333 12.420118 28 H 10.624213 11.344679 11.368724 11.161526 12.425655 29 H 8.723949 9.118109 9.845877 9.911428 10.782420 30 H 6.402258 6.729919 7.610788 7.798453 8.492270 16 17 18 19 20 16 H 0.000000 17 H 2.421907 0.000000 18 H 4.752629 2.429066 0.000000 19 C 9.037503 7.075289 5.060696 0.000000 20 C 9.459315 7.297120 5.041635 1.395476 0.000000 21 C 8.616774 6.332026 3.984613 2.385488 1.395515 22 C 7.237520 4.963750 2.668142 2.761766 2.426945 23 H 6.744814 4.369338 2.046415 3.843853 3.394512 24 H 9.156893 6.798748 4.421300 3.373845 2.148051 25 C 10.945776 8.751451 6.442485 2.529556 1.506900 26 H 11.475921 9.381983 7.113266 2.701952 2.159707 27 H 11.437739 9.213489 6.970425 3.043515 2.156839 28 H 11.236269 8.981219 6.590049 3.393694 2.159551 29 H 9.856064 8.005410 6.081628 1.085223 2.148508 30 H 7.664731 6.079996 4.649590 2.131117 3.394380 21 22 23 24 25 21 C 0.000000 22 C 1.387993 0.000000 23 H 2.131191 1.082986 0.000000 24 H 1.084885 2.138009 2.436490 0.000000 25 C 2.530394 3.811526 4.660554 2.733651 0.000000 26 H 3.387754 4.554116 5.482871 3.712723 1.091972 27 H 3.060561 4.303695 5.103979 3.170460 1.095125 28 H 2.694318 4.063951 4.740900 2.493845 1.091646 29 H 3.374353 3.846882 4.929016 4.278915 2.732923 30 H 3.843559 3.379458 4.289730 4.928363 4.660210 26 27 28 29 30 26 H 0.000000 27 H 1.761769 0.000000 28 H 1.768144 1.762159 0.000000 29 H 2.505596 3.147540 3.720572 0.000000 30 H 4.743537 5.097210 5.484958 2.436806 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2217535 0.2028760 0.1873641 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.3650415275 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.22D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 7.83D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.015415 -0.004958 -0.031326 Rot= 1.000000 -0.000614 0.000056 -0.000165 Ang= -0.07 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) = -655.456814933 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0043 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 0.002502114 0.000042686 -0.004798503 2 6 -0.004712469 -0.001325545 0.006220527 3 6 -0.002643691 0.003832428 0.007118490 4 6 0.002560885 -0.001719348 -0.004441493 5 6 -0.000309930 0.000417688 -0.000518888 6 6 0.000370747 -0.000095846 0.000290253 7 6 -0.000370149 -0.000098131 -0.000054495 8 6 0.000916567 -0.001046722 -0.001793665 9 1 0.000986091 0.000048957 0.000214036 10 1 -0.000077184 -0.000001978 -0.000000057 11 6 -0.000076245 0.000027091 -0.000024247 12 8 0.000024003 0.000028889 -0.000025043 13 6 -0.000059760 -0.000002157 -0.000054472 14 1 0.000037113 -0.000062063 -0.000033437 15 1 -0.000014828 -0.000008910 -0.000002707 16 1 -0.000047476 -0.000022731 0.000077290 17 1 -0.000189141 -0.000049420 0.000100328 18 1 0.000831204 -0.000226226 0.000257982 19 6 0.000438317 -0.000529720 0.000267775 20 6 -0.000278634 0.000207845 -0.000101463 21 6 0.000193039 0.000065590 0.000211905 22 6 0.001074849 0.000264579 -0.001855400 23 1 -0.000777755 -0.000241405 -0.000710571 24 1 0.000036284 -0.000038751 0.000059625 25 6 -0.000081013 -0.000028626 -0.000030788 26 1 0.000059928 0.000194081 0.000150627 27 1 0.000154312 -0.000000442 -0.000156238 28 1 -0.000017335 -0.000104567 0.000054124 29 1 0.000102351 0.000233771 0.000220917 30 1 -0.000632193 0.000238984 -0.000642415 ------------------------------------------------------------------- Cartesian Forces: Max 0.007118490 RMS 0.001524789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004483242 RMS 0.000704801 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 15 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00004 0.00140 0.00422 0.01384 0.01679 Eigenvalues --- 0.01724 0.01794 0.01898 0.01983 0.02069 Eigenvalues --- 0.02147 0.02165 0.02197 0.02220 0.02265 Eigenvalues --- 0.02369 0.02453 0.02493 0.02554 0.02620 Eigenvalues --- 0.02687 0.03559 0.06757 0.06818 0.07027 Eigenvalues --- 0.07138 0.12311 0.13248 0.13440 0.14482 Eigenvalues --- 0.14657 0.14918 0.15585 0.15932 0.15974 Eigenvalues --- 0.15995 0.16008 0.16015 0.16058 0.16167 Eigenvalues --- 0.18136 0.19668 0.20353 0.20950 0.22059 Eigenvalues --- 0.22325 0.22957 0.23203 0.23988 0.24936 Eigenvalues --- 0.25897 0.27752 0.30561 0.31255 0.31950 Eigenvalues --- 0.32526 0.33105 0.33442 0.34203 0.34288 Eigenvalues --- 0.34471 0.34495 0.34640 0.35090 0.35367 Eigenvalues --- 0.35405 0.35587 0.35665 0.35764 0.35888 Eigenvalues --- 0.36110 0.36416 0.42122 0.42492 0.42852 Eigenvalues --- 0.44634 0.45428 0.45951 0.46536 0.46839 Eigenvalues --- 0.47958 0.50325 0.892831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.23873867D-04 EMin= 3.51761919D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05259665 RMS(Int)= 0.00077089 Iteration 2 RMS(Cart)= 0.00152699 RMS(Int)= 0.00011370 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00011370 Iteration 1 RMS(Cart)= 0.00003585 RMS(Int)= 0.00001148 Iteration 2 RMS(Cart)= 0.00002107 RMS(Int)= 0.00001279 Iteration 3 RMS(Cart)= 0.00001238 RMS(Int)= 0.00001457 Iteration 4 RMS(Cart)= 0.00000727 RMS(Int)= 0.00001584 Iteration 5 RMS(Cart)= 0.00000427 RMS(Int)= 0.00001665 Iteration 6 RMS(Cart)= 0.00000251 RMS(Int)= 0.00001715 Iteration 7 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001744 Iteration 8 RMS(Cart)= 0.00000087 RMS(Int)= 0.00001762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65003 0.00003 0.00000 -0.00024 -0.00019 2.64983 R2 2.62246 -0.00049 0.00000 -0.00096 -0.00096 2.62150 R3 2.04642 -0.00057 0.00000 -0.00213 -0.00213 2.04429 R4 2.80097 0.00216 0.00000 0.00685 0.00685 2.80782 R5 2.64844 0.00052 0.00000 0.00102 0.00107 2.64951 R6 2.65022 0.00032 0.00000 0.00050 0.00055 2.65077 R7 2.65574 0.00059 0.00000 0.00102 0.00107 2.65681 R8 2.62106 -0.00043 0.00000 -0.00084 -0.00084 2.62022 R9 2.04566 -0.00050 0.00000 -0.00196 -0.00196 2.04370 R10 2.64022 0.00012 0.00000 0.00015 0.00010 2.64032 R11 2.04614 -0.00015 0.00000 -0.00033 -0.00033 2.04581 R12 2.64292 -0.00007 0.00000 -0.00027 -0.00032 2.64260 R13 2.82509 -0.00015 0.00000 -0.00100 -0.00100 2.82409 R14 2.61349 -0.00031 0.00000 -0.00066 -0.00066 2.61282 R15 2.04566 -0.00002 0.00000 -0.00004 -0.00004 2.04562 R16 2.04569 -0.00065 0.00000 -0.00205 -0.00205 2.04365 R17 2.29960 -0.00003 0.00000 0.00003 0.00003 2.29964 R18 2.86619 -0.00013 0.00000 -0.00050 -0.00050 2.86569 R19 2.06590 -0.00008 0.00000 -0.00021 -0.00021 2.06569 R20 2.05567 -0.00001 0.00000 -0.00002 -0.00002 2.05565 R21 2.06599 -0.00009 0.00000 -0.00025 -0.00025 2.06574 R22 2.63707 0.00006 0.00000 0.00008 0.00003 2.63710 R23 2.05077 -0.00030 0.00000 -0.00084 -0.00084 2.04993 R24 2.63714 -0.00029 0.00000 -0.00064 -0.00069 2.63645 R25 2.84763 -0.00011 0.00000 -0.00083 -0.00083 2.84679 R26 2.62293 -0.00035 0.00000 -0.00077 -0.00077 2.62216 R27 2.05014 -0.00006 0.00000 -0.00013 -0.00013 2.05000 R28 2.04655 -0.00075 0.00000 -0.00236 -0.00236 2.04418 R29 2.06353 -0.00025 0.00000 -0.00070 -0.00070 2.06283 R30 2.06949 -0.00022 0.00000 -0.00068 -0.00068 2.06880 R31 2.06291 -0.00011 0.00000 -0.00020 -0.00020 2.06271 A1 2.12003 0.00031 0.00000 0.00228 0.00234 2.12238 A2 2.09072 0.00054 0.00000 0.00674 0.00671 2.09743 A3 2.07160 -0.00084 0.00000 -0.00884 -0.00887 2.06273 A4 2.11871 0.00059 0.00000 0.00470 0.00413 2.12284 A5 2.03986 -0.00059 0.00000 -0.00347 -0.00388 2.03598 A6 2.11907 0.00026 0.00000 0.00463 0.00405 2.12313 A7 2.11759 0.00053 0.00000 0.00455 0.00393 2.12152 A8 2.11609 0.00031 0.00000 0.00497 0.00435 2.12045 A9 2.04387 -0.00057 0.00000 -0.00341 -0.00384 2.04002 A10 2.11974 0.00031 0.00000 0.00226 0.00234 2.12208 A11 2.08970 0.00056 0.00000 0.00708 0.00704 2.09674 A12 2.07307 -0.00087 0.00000 -0.00921 -0.00925 2.06382 A13 2.10943 0.00014 0.00000 0.00138 0.00136 2.11079 A14 2.07264 -0.00011 0.00000 -0.00161 -0.00159 2.07105 A15 2.10111 -0.00003 0.00000 0.00022 0.00023 2.10134 A16 2.06165 -0.00020 0.00000 -0.00246 -0.00255 2.05910 A17 2.14612 0.00014 0.00000 0.00138 0.00141 2.14752 A18 2.07538 0.00006 0.00000 0.00114 0.00118 2.07655 A19 2.11022 0.00014 0.00000 0.00113 0.00110 2.11132 A20 2.06544 0.00000 0.00000 0.00061 0.00062 2.06606 A21 2.10740 -0.00014 0.00000 -0.00166 -0.00165 2.10574 A22 2.12040 0.00024 0.00000 0.00241 0.00249 2.12289 A23 2.08876 0.00062 0.00000 0.00689 0.00685 2.09561 A24 2.07377 -0.00086 0.00000 -0.00932 -0.00936 2.06441 A25 2.10662 0.00004 0.00000 0.00031 0.00031 2.10693 A26 2.07621 -0.00003 0.00000 -0.00053 -0.00053 2.07568 A27 2.10036 -0.00001 0.00000 0.00022 0.00022 2.10058 A28 1.93672 0.00001 0.00000 -0.00008 -0.00008 1.93665 A29 1.89711 -0.00001 0.00000 -0.00000 -0.00000 1.89711 A30 1.93648 -0.00001 0.00000 -0.00013 -0.00013 1.93635 A31 1.90924 0.00001 0.00000 0.00017 0.00017 1.90942 A32 1.87492 -0.00000 0.00000 -0.00005 -0.00005 1.87486 A33 1.90913 0.00002 0.00000 0.00009 0.00009 1.90922 A34 2.11763 0.00017 0.00000 0.00143 0.00140 2.11903 A35 2.08005 -0.00012 0.00000 -0.00156 -0.00155 2.07850 A36 2.08550 -0.00005 0.00000 0.00013 0.00015 2.08565 A37 2.04998 -0.00022 0.00000 -0.00240 -0.00248 2.04751 A38 2.11587 0.00017 0.00000 0.00163 0.00167 2.11753 A39 2.11700 0.00005 0.00000 0.00090 0.00093 2.11793 A40 2.11814 0.00010 0.00000 0.00085 0.00082 2.11896 A41 2.08516 -0.00001 0.00000 0.00037 0.00037 2.08553 A42 2.07980 -0.00009 0.00000 -0.00115 -0.00114 2.07865 A43 2.11972 0.00029 0.00000 0.00259 0.00266 2.12238 A44 2.09197 0.00059 0.00000 0.00681 0.00677 2.09874 A45 2.07128 -0.00088 0.00000 -0.00943 -0.00946 2.06182 A46 1.94442 -0.00003 0.00000 -0.00015 -0.00015 1.94427 A47 1.93703 0.00000 0.00000 0.00005 0.00005 1.93708 A48 1.94455 0.00005 0.00000 0.00018 0.00018 1.94473 A49 1.87313 0.00001 0.00000 0.00010 0.00010 1.87323 A50 1.88739 -0.00001 0.00000 -0.00001 -0.00001 1.88738 A51 1.87414 -0.00002 0.00000 -0.00017 -0.00017 1.87396 D1 3.07867 0.00118 0.00000 0.02807 0.02799 3.10665 D2 0.04848 -0.00141 0.00000 -0.03089 -0.03081 0.01767 D3 -0.10737 0.00135 0.00000 0.03297 0.03291 -0.07445 D4 -3.13756 -0.00123 0.00000 -0.02599 -0.02588 3.11974 D5 -0.02628 0.00063 0.00000 0.01448 0.01448 -0.01180 D6 3.11276 0.00049 0.00000 0.01215 0.01215 3.12491 D7 -3.12391 0.00042 0.00000 0.00925 0.00927 -3.11464 D8 0.01513 0.00028 0.00000 0.00692 0.00694 0.02207 D9 2.93215 -0.00448 0.00000 0.00000 -0.00000 2.93215 D10 -0.32664 -0.00171 0.00000 0.06295 0.06306 -0.26358 D11 -0.32590 -0.00183 0.00000 0.06113 0.06123 -0.26467 D12 2.69849 0.00094 0.00000 0.12407 0.12429 2.82278 D13 -0.04577 0.00138 0.00000 0.02942 0.02934 -0.01643 D14 3.07299 0.00122 0.00000 0.02769 0.02760 3.10059 D15 -3.07594 -0.00123 0.00000 -0.02956 -0.02947 -3.10541 D16 0.04282 -0.00139 0.00000 -0.03129 -0.03121 0.01161 D17 3.07682 0.00132 0.00000 0.03130 0.03121 3.10803 D18 -0.10473 0.00146 0.00000 0.03515 0.03508 -0.06966 D19 0.04778 -0.00140 0.00000 -0.02966 -0.02958 0.01820 D20 -3.13378 -0.00126 0.00000 -0.02582 -0.02572 3.12369 D21 -3.07788 -0.00133 0.00000 -0.03149 -0.03141 -3.10929 D22 0.03903 -0.00148 0.00000 -0.03238 -0.03230 0.00673 D23 -0.04873 0.00141 0.00000 0.02939 0.02931 -0.01942 D24 3.06818 0.00125 0.00000 0.02850 0.02842 3.09660 D25 -0.01999 0.00058 0.00000 0.01247 0.01246 -0.00753 D26 3.11918 0.00047 0.00000 0.01074 0.01074 3.12992 D27 -3.12199 0.00041 0.00000 0.00829 0.00831 -3.11368 D28 0.01719 0.00030 0.00000 0.00657 0.00658 0.02377 D29 -0.00873 0.00026 0.00000 0.00600 0.00601 -0.00273 D30 -3.14046 -0.00001 0.00000 -0.00045 -0.00045 -3.14091 D31 3.13531 0.00038 0.00000 0.00776 0.00776 -3.14011 D32 0.00359 0.00010 0.00000 0.00131 0.00131 0.00490 D33 0.00781 -0.00026 0.00000 -0.00629 -0.00628 0.00152 D34 -3.11640 -0.00044 0.00000 -0.01173 -0.01173 -3.12814 D35 3.13994 0.00001 0.00000 -0.00010 -0.00010 3.13985 D36 0.01574 -0.00018 0.00000 -0.00555 -0.00555 0.01019 D37 3.13721 0.00016 0.00000 0.00465 0.00465 -3.14133 D38 -0.00440 0.00014 0.00000 0.00461 0.00461 0.00022 D39 0.00555 -0.00012 0.00000 -0.00183 -0.00184 0.00371 D40 -3.13605 -0.00014 0.00000 -0.00187 -0.00188 -3.13793 D41 0.02184 -0.00059 0.00000 -0.01188 -0.01188 0.00997 D42 -3.09528 -0.00045 0.00000 -0.01122 -0.01122 -3.10649 D43 -3.13755 -0.00040 0.00000 -0.00628 -0.00628 3.13935 D44 0.02851 -0.00027 0.00000 -0.00562 -0.00562 0.02290 D45 1.04095 0.00001 0.00000 -0.00070 -0.00070 1.04025 D46 3.14118 0.00001 0.00000 -0.00053 -0.00053 3.14065 D47 -1.04207 0.00001 0.00000 -0.00050 -0.00050 -1.04257 D48 -2.10065 -0.00001 0.00000 -0.00074 -0.00074 -2.10139 D49 -0.00042 -0.00000 0.00000 -0.00057 -0.00057 -0.00099 D50 2.09951 0.00000 0.00000 -0.00054 -0.00054 2.09898 D51 -0.00079 0.00022 0.00000 0.00447 0.00447 0.00368 D52 -3.11477 -0.00002 0.00000 -0.00111 -0.00111 -3.11588 D53 -3.13983 0.00036 0.00000 0.00681 0.00682 -3.13301 D54 0.02938 0.00012 0.00000 0.00123 0.00123 0.03062 D55 0.00349 -0.00025 0.00000 -0.00594 -0.00594 -0.00245 D56 -3.12377 -0.00041 0.00000 -0.01095 -0.01095 -3.13472 D57 3.11745 -0.00001 0.00000 -0.00034 -0.00034 3.11711 D58 -0.00981 -0.00018 0.00000 -0.00535 -0.00536 -0.01517 D59 -0.54999 0.00012 0.00000 0.00326 0.00327 -0.54672 D60 1.53622 0.00011 0.00000 0.00332 0.00332 1.53954 D61 -2.65940 0.00012 0.00000 0.00325 0.00326 -2.65615 D62 2.62029 -0.00012 0.00000 -0.00248 -0.00249 2.61780 D63 -1.57669 -0.00013 0.00000 -0.00243 -0.00243 -1.57912 D64 0.51087 -0.00012 0.00000 -0.00250 -0.00250 0.50837 D65 0.02081 -0.00056 0.00000 -0.01152 -0.01152 0.00929 D66 -3.09821 -0.00042 0.00000 -0.01002 -0.01002 -3.10824 D67 -3.13507 -0.00040 0.00000 -0.00651 -0.00651 -3.14159 D68 0.02909 -0.00026 0.00000 -0.00501 -0.00501 0.02408 Item Value Threshold Converged? Maximum Force 0.002164 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.185965 0.001800 NO RMS Displacement 0.052435 0.001200 NO Predicted change in Energy=-3.757349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674726 -1.244447 0.945671 2 6 0 0.068297 -0.098763 1.264384 3 6 0 1.365914 -0.186492 1.982855 4 6 0 2.224934 0.917790 2.084292 5 6 0 3.417660 0.847872 2.787904 6 6 0 3.803645 -0.330338 3.432109 7 6 0 2.949240 -1.434173 3.348044 8 6 0 1.759740 -1.361429 2.646966 9 1 0 1.116397 -2.230660 2.637774 10 1 0 3.235896 -2.346447 3.855374 11 6 0 5.077278 -0.457693 4.203478 12 8 0 5.371973 -1.505185 4.748267 13 6 0 6.000673 0.741500 4.297929 14 1 0 5.493721 1.589541 4.765617 15 1 0 6.869122 0.466885 4.892653 16 1 0 6.327304 1.062317 3.305283 17 1 0 4.050034 1.725729 2.826445 18 1 0 1.981481 1.843137 1.580248 19 6 0 -1.905475 -1.159515 0.311268 20 6 0 -2.466289 0.072986 -0.026117 21 6 0 -1.737081 1.217876 0.296265 22 6 0 -0.505127 1.136070 0.929506 23 1 0 0.000286 2.058256 1.183051 24 1 0 -2.142829 2.194803 0.055844 25 6 0 -3.817718 0.164358 -0.685441 26 1 0 -4.010557 -0.702449 -1.320308 27 1 0 -4.616631 0.205333 0.061932 28 1 0 -3.901116 1.061808 -1.301138 29 1 0 -2.438470 -2.072937 0.069778 30 1 0 -0.277268 -2.227416 1.160315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402231 0.000000 3 C 2.521751 1.485835 0.000000 4 C 3.792065 2.521252 1.402728 0.000000 5 C 4.951691 3.799403 2.434682 1.386562 0.000000 6 C 5.203246 4.324983 2.839641 2.422140 1.397198 7 C 4.352071 3.797999 2.434619 2.766481 2.396018 8 C 2.972324 2.523259 1.405923 2.393292 2.765786 9 H 2.654044 2.744029 2.160971 3.383479 3.846519 10 H 4.997373 4.668939 3.415928 3.848898 3.372862 11 C 6.657164 5.818676 4.333467 3.810349 2.542179 12 O 7.147747 6.499572 5.043309 4.782407 3.633075 13 C 7.729332 6.715767 5.263243 4.380351 2.993901 14 H 7.789301 6.674146 5.285532 4.280855 2.961663 15 H 8.684294 7.728875 6.259323 5.445979 4.060506 16 H 7.740630 6.684949 5.284291 4.282656 2.963055 17 H 5.889195 4.650058 3.401873 2.129447 1.082597 18 H 4.122050 2.744270 2.158799 1.081479 2.124052 19 C 1.387236 2.435036 3.800390 4.951676 6.204764 20 C 2.426870 2.849389 4.334637 5.212974 6.568106 21 C 2.759232 2.435197 3.800712 4.357139 5.737293 22 C 2.386606 1.402060 2.521807 2.972274 4.350283 23 H 3.379325 2.159623 2.746547 2.657435 3.964723 24 H 3.843900 3.407359 4.657813 4.982241 6.340144 25 C 3.810992 4.355704 5.840628 6.689748 8.054937 26 H 4.068930 4.866428 6.331156 7.286826 8.628981 27 H 4.292025 4.846330 6.295579 7.169697 8.508444 28 H 4.558131 4.866731 6.331230 7.000741 8.386330 29 H 2.136441 3.407099 4.657454 5.894918 7.086155 30 H 1.081791 2.159029 2.746268 4.123963 5.075326 6 7 8 9 10 6 C 0.000000 7 C 1.398401 0.000000 8 C 2.420154 1.382647 0.000000 9 H 3.385778 2.120894 1.081451 0.000000 10 H 2.136864 1.082496 2.146985 2.447086 0.000000 11 C 1.494446 2.492755 3.774324 4.613396 2.660687 12 O 2.360549 2.799160 4.181430 4.805249 2.463291 13 C 2.593340 3.866145 5.013332 5.953654 4.168364 14 H 2.884534 4.198422 5.209560 6.187295 4.627993 15 H 3.487966 4.622263 5.872957 6.742038 4.710745 16 H 2.885208 4.200668 5.212539 6.200227 4.634552 17 H 2.157533 3.386561 3.848143 4.928979 4.278333 18 H 3.387280 3.847392 3.384716 4.296807 4.929743 19 C 6.559057 5.732862 4.350868 3.961273 6.356350 20 C 7.171755 6.556252 5.202138 5.023817 7.309893 21 C 6.552109 6.189372 4.940280 5.051475 7.078287 22 C 5.194120 4.938434 3.783754 4.108818 5.889302 23 H 5.022866 5.057725 4.114969 4.664410 6.083739 24 H 7.289448 7.066627 5.881390 6.072367 7.999379 25 C 8.676642 8.038409 6.673904 6.412905 8.756518 26 H 9.153452 8.412355 7.033480 6.654885 9.055467 27 H 9.085488 8.410049 7.056575 6.740670 9.086471 28 H 9.149046 8.647092 7.314704 7.178496 9.441544 29 H 7.301090 6.338965 4.977259 4.388230 6.826710 30 H 5.041211 3.978159 2.666358 2.031058 4.429428 11 12 13 14 15 11 C 0.000000 12 O 1.216915 0.000000 13 C 1.516457 2.376060 0.000000 14 H 2.163468 3.097169 1.093118 0.000000 15 H 2.130848 2.480195 1.087802 1.779950 0.000000 16 H 2.163272 3.096276 1.093141 1.762215 1.779845 17 H 2.778269 3.984938 2.634192 2.421398 3.714991 18 H 4.664666 5.722154 4.975269 4.748338 6.062601 19 C 8.025004 8.530398 9.056186 9.063478 10.031342 20 C 8.664669 9.312556 9.530673 9.413947 10.559325 21 C 8.031770 8.818958 8.724282 8.508686 9.785576 22 C 6.664999 7.489957 7.336715 7.134953 8.398445 23 H 6.420967 7.366403 6.887740 6.575127 7.967090 24 H 8.738910 9.601093 9.296451 8.992508 10.372834 25 C 10.169042 10.805691 11.025782 10.883385 12.058822 26 H 10.637709 11.202850 11.570407 11.516206 12.583149 27 H 10.562380 11.165116 11.443701 11.236543 12.463017 28 H 10.640547 11.365515 11.379701 11.195847 12.438449 29 H 8.728285 9.122150 9.849744 9.918886 10.786199 30 H 6.408114 6.731191 7.620474 7.802031 8.500618 16 17 18 19 20 16 H 0.000000 17 H 2.419785 0.000000 18 H 4.740423 2.417789 0.000000 19 C 9.037661 7.079466 5.072934 0.000000 20 C 9.455384 7.302817 5.049406 1.395493 0.000000 21 C 8.608873 6.336437 3.983374 2.383395 1.395151 22 C 7.234077 4.969463 2.665826 2.759150 2.426834 23 H 6.747364 4.383124 2.032037 3.840049 3.389303 24 H 9.142458 6.800575 4.411056 3.372393 2.147895 25 C 10.938632 8.756297 6.448438 2.530364 1.506458 26 H 11.462193 9.384282 7.127254 2.702281 2.158934 27 H 11.446548 9.223081 6.965829 3.045546 2.156210 28 H 11.217830 8.983236 6.596803 3.393629 2.159208 29 H 9.855816 8.008106 6.095336 1.084776 2.148244 30 H 7.683984 6.093348 4.674152 2.124229 3.389879 21 22 23 24 25 21 C 0.000000 22 C 1.387587 0.000000 23 H 2.123928 1.081736 0.000000 24 H 1.084814 2.136883 2.425321 0.000000 25 C 2.530354 3.811238 4.653521 2.734495 0.000000 26 H 3.386687 4.553006 5.474957 3.711640 1.091603 27 H 3.061366 4.303885 5.099622 3.174543 1.094764 28 H 2.694272 4.063746 4.731283 2.493322 1.091538 29 H 3.372342 3.843784 4.924800 4.277990 2.734624 30 H 3.840269 3.379087 4.294710 4.925058 4.654265 26 27 28 29 30 26 H 0.000000 27 H 1.761244 0.000000 28 H 1.767752 1.761667 0.000000 29 H 2.506398 3.151977 3.720936 0.000000 30 H 4.734602 5.094584 5.478140 2.425681 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2359558 0.2021748 0.1864215 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.6811247719 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.07D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 6.85D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.012881 0.013650 0.015728 Rot= 0.999995 -0.002486 -0.001478 -0.000936 Ang= -0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457213185 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0043 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 0.001759061 -0.000249004 -0.002859828 2 6 -0.001711437 -0.000173445 0.003163915 3 6 -0.001520598 0.001420434 0.002878828 4 6 0.001406369 -0.000918362 -0.002938982 5 6 0.000060411 -0.000007091 0.000026203 6 6 0.000015873 -0.000009661 -0.000001283 7 6 0.000005807 0.000057193 0.000061608 8 6 -0.000077566 -0.000158592 -0.000235274 9 1 -0.000085834 -0.000043360 -0.000153890 10 1 -0.000007458 -0.000003890 -0.000009637 11 6 -0.000004896 0.000044216 -0.000018608 12 8 -0.000011414 -0.000009352 -0.000005461 13 6 0.000022359 -0.000010405 0.000019973 14 1 0.000007578 -0.000002264 -0.000002373 15 1 0.000004806 0.000010835 -0.000001078 16 1 -0.000000631 0.000000641 0.000005873 17 1 -0.000015298 -0.000006367 0.000014119 18 1 -0.000172134 0.000080797 0.000025025 19 6 -0.000094545 0.000048617 -0.000042825 20 6 -0.000018579 -0.000036245 -0.000001731 21 6 0.000016256 -0.000040062 -0.000001454 22 6 0.000156727 0.000070732 -0.000019303 23 1 0.000204810 0.000013859 -0.000043015 24 1 0.000026793 -0.000001820 -0.000010733 25 6 0.000003144 0.000004899 -0.000035251 26 1 -0.000010480 -0.000002457 0.000009412 27 1 -0.000008102 -0.000007009 0.000011026 28 1 0.000004054 -0.000022800 0.000022189 29 1 0.000002503 -0.000008783 -0.000012607 30 1 0.000042421 -0.000041253 0.000155164 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163915 RMS 0.000735416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002852951 RMS 0.000373612 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 15 out of 31 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= -3.98D-04 DEPred=-3.76D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.6695D+00 6.0374D-01 Trust test= 1.06D+00 RLast= 2.01D-01 DXMaxT set to 9.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00140 0.00422 0.01241 0.01678 Eigenvalues --- 0.01721 0.01790 0.01885 0.01971 0.02067 Eigenvalues --- 0.02146 0.02163 0.02194 0.02217 0.02256 Eigenvalues --- 0.02372 0.02450 0.02500 0.02549 0.02614 Eigenvalues --- 0.02679 0.03559 0.06757 0.06818 0.07027 Eigenvalues --- 0.07139 0.12494 0.13262 0.13447 0.14488 Eigenvalues --- 0.14668 0.14920 0.15589 0.15932 0.15976 Eigenvalues --- 0.15996 0.16012 0.16016 0.16061 0.16174 Eigenvalues --- 0.18191 0.19751 0.20364 0.20955 0.22068 Eigenvalues --- 0.22337 0.22969 0.23205 0.24009 0.24980 Eigenvalues --- 0.25933 0.27765 0.30566 0.31255 0.31955 Eigenvalues --- 0.32539 0.33136 0.33628 0.34203 0.34291 Eigenvalues --- 0.34470 0.34502 0.34639 0.35090 0.35367 Eigenvalues --- 0.35407 0.35588 0.35666 0.35767 0.35889 Eigenvalues --- 0.36134 0.36533 0.42141 0.42484 0.42845 Eigenvalues --- 0.45036 0.45450 0.45955 0.46554 0.47029 Eigenvalues --- 0.47958 0.50337 0.892831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20576786D-05 EMin= 3.51742283D-05 Quartic linear search produced a step of 0.12439. Iteration 1 RMS(Cart)= 0.01088956 RMS(Int)= 0.00003843 Iteration 2 RMS(Cart)= 0.00006345 RMS(Int)= 0.00001750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001750 Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000171 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64983 -0.00014 -0.00002 -0.00023 -0.00025 2.64958 R2 2.62150 0.00007 -0.00012 0.00028 0.00016 2.62166 R3 2.04429 0.00008 -0.00027 0.00030 0.00004 2.04432 R4 2.80782 -0.00051 0.00085 -0.00155 -0.00069 2.80713 R5 2.64951 -0.00018 0.00013 -0.00034 -0.00020 2.64931 R6 2.65077 -0.00017 0.00007 -0.00031 -0.00023 2.65054 R7 2.65681 -0.00016 0.00013 -0.00037 -0.00023 2.65658 R8 2.62022 0.00006 -0.00010 0.00021 0.00011 2.62033 R9 2.04370 0.00010 -0.00024 0.00028 0.00004 2.04374 R10 2.64032 0.00007 0.00001 0.00004 0.00005 2.64037 R11 2.04581 -0.00001 -0.00004 -0.00000 -0.00004 2.04577 R12 2.64260 0.00011 -0.00004 0.00021 0.00016 2.64276 R13 2.82409 0.00001 -0.00012 0.00011 -0.00002 2.82408 R14 2.61282 0.00005 -0.00008 0.00011 0.00003 2.61286 R15 2.04562 -0.00000 -0.00000 -0.00002 -0.00002 2.04560 R16 2.04365 0.00009 -0.00025 0.00035 0.00010 2.04375 R17 2.29964 0.00000 0.00000 0.00003 0.00004 2.29967 R18 2.86569 0.00002 -0.00006 0.00012 0.00006 2.86574 R19 2.06569 -0.00001 -0.00003 -0.00000 -0.00003 2.06567 R20 2.05565 0.00000 -0.00000 -0.00000 -0.00001 2.05564 R21 2.06574 -0.00001 -0.00003 0.00002 -0.00001 2.06573 R22 2.63710 0.00003 0.00000 -0.00006 -0.00007 2.63703 R23 2.04993 0.00001 -0.00011 0.00010 -0.00000 2.04993 R24 2.63645 0.00013 -0.00009 0.00030 0.00021 2.63666 R25 2.84679 0.00001 -0.00010 0.00011 0.00001 2.84680 R26 2.62216 0.00002 -0.00010 0.00007 -0.00003 2.62213 R27 2.05000 -0.00001 -0.00002 -0.00001 -0.00003 2.04997 R28 2.04418 0.00010 -0.00029 0.00038 0.00009 2.04427 R29 2.06283 -0.00000 -0.00009 0.00004 -0.00005 2.06278 R30 2.06880 0.00001 -0.00009 0.00010 0.00002 2.06882 R31 2.06271 -0.00003 -0.00003 -0.00001 -0.00004 2.06267 A1 2.12238 -0.00014 0.00029 -0.00066 -0.00035 2.12202 A2 2.09743 -0.00000 0.00083 -0.00075 0.00008 2.09750 A3 2.06273 0.00015 -0.00110 0.00151 0.00040 2.06313 A4 2.12284 -0.00010 0.00051 -0.00069 -0.00027 2.12257 A5 2.03598 0.00032 -0.00048 0.00125 0.00071 2.03669 A6 2.12313 -0.00016 0.00050 -0.00038 0.00003 2.12316 A7 2.12152 -0.00009 0.00049 -0.00039 0.00000 2.12152 A8 2.12045 -0.00019 0.00054 -0.00078 -0.00034 2.12011 A9 2.04002 0.00034 -0.00048 0.00130 0.00076 2.04078 A10 2.12208 -0.00014 0.00029 -0.00068 -0.00038 2.12170 A11 2.09674 -0.00003 0.00088 -0.00087 -0.00000 2.09673 A12 2.06382 0.00017 -0.00115 0.00167 0.00051 2.06433 A13 2.11079 -0.00004 0.00017 -0.00019 -0.00003 2.11076 A14 2.07105 0.00002 -0.00020 0.00027 0.00008 2.07112 A15 2.10134 0.00002 0.00003 -0.00008 -0.00005 2.10130 A16 2.05910 0.00004 -0.00032 0.00045 0.00012 2.05922 A17 2.14752 -0.00001 0.00018 -0.00022 -0.00004 2.14749 A18 2.07655 -0.00003 0.00015 -0.00023 -0.00008 2.07647 A19 2.11132 -0.00001 0.00014 -0.00011 0.00003 2.11135 A20 2.06606 0.00002 0.00008 -0.00016 -0.00008 2.06598 A21 2.10574 -0.00001 -0.00021 0.00027 0.00007 2.10581 A22 2.12289 -0.00018 0.00031 -0.00075 -0.00043 2.12247 A23 2.09561 -0.00004 0.00085 -0.00105 -0.00021 2.09541 A24 2.06441 0.00022 -0.00116 0.00183 0.00066 2.06506 A25 2.10693 -0.00005 0.00004 -0.00016 -0.00012 2.10680 A26 2.07568 0.00007 -0.00007 0.00031 0.00024 2.07592 A27 2.10058 -0.00002 0.00003 -0.00015 -0.00012 2.10046 A28 1.93665 0.00000 -0.00001 0.00005 0.00004 1.93669 A29 1.89711 0.00002 -0.00000 0.00005 0.00005 1.89716 A30 1.93635 -0.00000 -0.00002 0.00001 -0.00001 1.93634 A31 1.90942 -0.00001 0.00002 -0.00001 0.00001 1.90943 A32 1.87486 -0.00000 -0.00001 -0.00002 -0.00003 1.87484 A33 1.90922 -0.00001 0.00001 -0.00008 -0.00007 1.90915 A34 2.11903 -0.00004 0.00017 -0.00020 -0.00003 2.11900 A35 2.07850 0.00002 -0.00019 0.00028 0.00009 2.07859 A36 2.08565 0.00002 0.00002 -0.00008 -0.00006 2.08559 A37 2.04751 0.00004 -0.00031 0.00044 0.00012 2.04762 A38 2.11753 -0.00005 0.00021 -0.00031 -0.00009 2.11744 A39 2.11793 0.00002 0.00012 -0.00013 -0.00001 2.11792 A40 2.11896 0.00000 0.00010 -0.00006 0.00004 2.11900 A41 2.08553 0.00002 0.00005 -0.00006 -0.00002 2.08551 A42 2.07865 -0.00002 -0.00014 0.00013 -0.00001 2.07864 A43 2.12238 -0.00017 0.00033 -0.00077 -0.00042 2.12196 A44 2.09874 -0.00005 0.00084 -0.00104 -0.00020 2.09853 A45 2.06182 0.00022 -0.00118 0.00186 0.00068 2.06249 A46 1.94427 0.00001 -0.00002 0.00005 0.00003 1.94430 A47 1.93708 -0.00001 0.00001 0.00000 0.00001 1.93709 A48 1.94473 -0.00000 0.00002 -0.00002 0.00000 1.94473 A49 1.87323 -0.00001 0.00001 -0.00002 -0.00000 1.87323 A50 1.88738 0.00000 -0.00000 0.00004 0.00004 1.88742 A51 1.87396 0.00000 -0.00002 -0.00006 -0.00008 1.87388 D1 3.10665 0.00065 0.00348 0.00354 0.00701 3.11367 D2 0.01767 -0.00057 -0.00383 -0.00038 -0.00421 0.01346 D3 -0.07445 0.00079 0.00409 0.00680 0.01089 -0.06356 D4 3.11974 -0.00042 -0.00322 0.00288 -0.00033 3.11942 D5 -0.01180 0.00026 0.00180 0.00023 0.00204 -0.00977 D6 3.12491 0.00018 0.00151 0.00005 0.00156 3.12647 D7 -3.11464 0.00012 0.00115 -0.00292 -0.00176 -3.11640 D8 0.02207 0.00004 0.00086 -0.00310 -0.00223 0.01984 D9 2.93215 -0.00285 -0.00000 0.00000 0.00000 2.93215 D10 -0.26358 -0.00158 0.00784 0.00275 0.01060 -0.25298 D11 -0.26467 -0.00157 0.00762 0.00417 0.01179 -0.25288 D12 2.82278 -0.00030 0.01546 0.00691 0.02240 2.84518 D13 -0.01643 0.00055 0.00365 0.00033 0.00397 -0.01246 D14 3.10059 0.00055 0.00343 0.00310 0.00653 3.10712 D15 -3.10541 -0.00066 -0.00367 -0.00358 -0.00724 -3.11265 D16 0.01161 -0.00066 -0.00388 -0.00081 -0.00468 0.00693 D17 3.10803 0.00063 0.00388 0.00175 0.00563 3.11366 D18 -0.06966 0.00078 0.00436 0.00570 0.01006 -0.05960 D19 0.01820 -0.00057 -0.00368 -0.00081 -0.00448 0.01371 D20 3.12369 -0.00041 -0.00320 0.00314 -0.00005 3.12364 D21 -3.10929 -0.00063 -0.00391 -0.00145 -0.00535 -3.11464 D22 0.00673 -0.00067 -0.00402 -0.00030 -0.00431 0.00242 D23 -0.01942 0.00057 0.00365 0.00112 0.00476 -0.01466 D24 3.09660 0.00053 0.00354 0.00228 0.00580 3.10240 D25 -0.00753 0.00025 0.00155 0.00040 0.00195 -0.00558 D26 3.12992 0.00019 0.00134 0.00073 0.00206 3.13198 D27 -3.11368 0.00010 0.00103 -0.00343 -0.00239 -3.11607 D28 0.02377 0.00004 0.00082 -0.00310 -0.00228 0.02148 D29 -0.00273 0.00010 0.00075 -0.00023 0.00051 -0.00221 D30 -3.14091 -0.00001 -0.00006 -0.00011 -0.00016 -3.14107 D31 -3.14011 0.00016 0.00097 -0.00056 0.00040 -3.13970 D32 0.00490 0.00005 0.00016 -0.00044 -0.00027 0.00463 D33 0.00152 -0.00010 -0.00078 0.00054 -0.00024 0.00128 D34 -3.12814 -0.00019 -0.00146 -0.00037 -0.00183 -3.12997 D35 3.13985 0.00001 -0.00001 0.00042 0.00041 3.14025 D36 0.01019 -0.00009 -0.00069 -0.00049 -0.00118 0.00900 D37 -3.14133 0.00006 0.00058 0.00020 0.00078 -3.14055 D38 0.00022 0.00006 0.00057 0.00024 0.00081 0.00103 D39 0.00371 -0.00005 -0.00023 0.00032 0.00010 0.00381 D40 -3.13793 -0.00005 -0.00023 0.00036 0.00013 -3.13780 D41 0.00997 -0.00025 -0.00148 -0.00103 -0.00250 0.00746 D42 -3.10649 -0.00021 -0.00140 -0.00212 -0.00352 -3.11001 D43 3.13935 -0.00015 -0.00078 -0.00010 -0.00088 3.13848 D44 0.02290 -0.00011 -0.00070 -0.00119 -0.00189 0.02100 D45 1.04025 -0.00000 -0.00009 -0.00035 -0.00044 1.03981 D46 3.14065 0.00000 -0.00007 -0.00030 -0.00037 3.14028 D47 -1.04257 0.00000 -0.00006 -0.00036 -0.00043 -1.04299 D48 -2.10139 -0.00000 -0.00009 -0.00031 -0.00040 -2.10179 D49 -0.00099 0.00000 -0.00007 -0.00026 -0.00033 -0.00132 D50 2.09898 0.00000 -0.00007 -0.00032 -0.00039 2.09859 D51 0.00368 0.00010 0.00056 0.00001 0.00057 0.00425 D52 -3.11588 0.00000 -0.00014 0.00015 0.00001 -3.11587 D53 -3.13301 0.00017 0.00085 0.00019 0.00104 -3.13197 D54 0.03062 0.00008 0.00015 0.00033 0.00048 0.03110 D55 -0.00245 -0.00011 -0.00074 -0.00006 -0.00080 -0.00325 D56 -3.13472 -0.00020 -0.00136 -0.00083 -0.00219 -3.13692 D57 3.11711 -0.00002 -0.00004 -0.00021 -0.00025 3.11686 D58 -0.01517 -0.00011 -0.00067 -0.00097 -0.00164 -0.01681 D59 -0.54672 0.00006 0.00041 0.00579 0.00620 -0.54052 D60 1.53954 0.00005 0.00041 0.00581 0.00622 1.54577 D61 -2.65615 0.00005 0.00040 0.00572 0.00613 -2.65002 D62 2.61780 -0.00004 -0.00031 0.00593 0.00562 2.62342 D63 -1.57912 -0.00005 -0.00030 0.00595 0.00564 -1.57348 D64 0.50837 -0.00005 -0.00031 0.00586 0.00555 0.51392 D65 0.00929 -0.00023 -0.00143 -0.00012 -0.00155 0.00773 D66 -3.10824 -0.00022 -0.00125 -0.00280 -0.00405 -3.11228 D67 -3.14159 -0.00014 -0.00081 0.00064 -0.00017 3.14143 D68 0.02408 -0.00013 -0.00062 -0.00204 -0.00266 0.02141 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.042294 0.001800 NO RMS Displacement 0.010896 0.001200 NO Predicted change in Energy=-1.055826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680557 -1.242787 0.959385 2 6 0 0.061178 -0.096432 1.278098 3 6 0 1.358871 -0.183226 1.995786 4 6 0 2.216809 0.921731 2.097338 5 6 0 3.412990 0.850196 2.795010 6 6 0 3.804320 -0.330949 3.430613 7 6 0 2.952085 -1.436349 3.343700 8 6 0 1.759290 -1.362252 2.648353 9 1 0 1.119013 -2.233733 2.633642 10 1 0 3.243919 -2.351375 3.843033 11 6 0 5.081880 -0.460184 4.195126 12 8 0 5.381486 -1.510501 4.731784 13 6 0 6.003130 0.740411 4.293107 14 1 0 5.496433 1.584430 4.768255 15 1 0 6.874775 0.463999 4.882289 16 1 0 6.324771 1.068126 3.301092 17 1 0 4.043762 1.729076 2.835797 18 1 0 1.967614 1.849984 1.601465 19 6 0 -1.907945 -1.159025 0.318166 20 6 0 -2.464900 0.072670 -0.028284 21 6 0 -1.735162 1.218096 0.291461 22 6 0 -0.506763 1.137642 0.931710 23 1 0 0.001386 2.059932 1.179533 24 1 0 -2.137162 2.194323 0.042131 25 6 0 -3.812770 0.162850 -0.695028 26 1 0 -4.006387 -0.709784 -1.321575 27 1 0 -4.615056 0.215231 0.048019 28 1 0 -3.889350 1.054076 -1.320536 29 1 0 -2.441077 -2.072735 0.078081 30 1 0 -0.286276 -2.225125 1.182696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402099 0.000000 3 C 2.521124 1.485468 0.000000 4 C 3.791413 2.520824 1.402605 0.000000 5 C 4.950478 3.798917 2.434364 1.386619 0.000000 6 C 5.201206 4.324283 2.839150 2.422193 1.397223 7 C 4.349542 3.797293 2.434239 2.766693 2.396202 8 C 2.969805 2.522595 1.405803 2.393642 2.766073 9 H 2.650201 2.743096 2.160780 3.383745 3.846946 10 H 4.994588 4.668351 3.415640 3.849107 3.372980 11 C 6.654936 5.817974 4.332967 3.810386 2.542167 12 O 7.145001 6.498709 5.042695 4.782388 3.633037 13 C 7.727772 6.715458 5.263072 4.380697 2.994189 14 H 7.788188 6.674466 5.284943 4.281227 2.962014 15 H 8.682473 7.728478 6.259073 5.446294 4.060768 16 H 7.739415 6.684407 5.284872 4.283200 2.963457 17 H 5.888301 4.649718 3.401640 2.129527 1.082574 18 H 4.121931 2.743647 2.158704 1.081500 2.124439 19 C 1.387320 2.434753 3.799826 4.950616 6.203554 20 C 2.426890 2.848912 4.334001 5.211293 6.566973 21 C 2.759394 2.434805 3.800193 4.355124 5.736426 22 C 2.386925 1.401955 2.521416 2.970379 4.349595 23 H 3.379566 2.159443 2.746050 2.654424 3.963871 24 H 3.844057 3.407033 4.657441 4.980003 6.339496 25 C 3.810991 4.355219 5.840044 6.687977 8.053845 26 H 4.067925 4.866168 6.329940 7.285532 8.627107 27 H 4.293796 4.845348 6.296060 7.167513 8.508741 28 H 4.557408 4.866543 6.330302 6.998897 8.384716 29 H 2.136572 3.406919 4.656978 5.894076 7.084867 30 H 1.081810 2.158972 2.745355 4.123676 5.073631 6 7 8 9 10 6 C 0.000000 7 C 1.398487 0.000000 8 C 2.420261 1.382663 0.000000 9 H 3.386240 2.121357 1.081503 0.000000 10 H 2.136881 1.082484 2.147032 2.447792 0.000000 11 C 1.494438 2.492760 3.774366 4.613894 2.660578 12 O 2.360475 2.798975 4.181263 4.805615 2.462954 13 C 2.593545 3.866333 5.013640 5.954322 4.168327 14 H 2.884651 4.198592 5.209910 6.188437 4.628220 15 H 3.488123 4.622345 5.873146 6.742623 4.710573 16 H 2.885631 4.201098 5.213101 6.200619 4.634473 17 H 2.157508 3.386686 3.848410 4.929389 4.278359 18 H 3.387586 3.847668 3.384943 4.296773 4.930010 19 C 6.557667 5.731549 4.349677 3.959660 6.355162 20 C 7.171471 6.556763 5.202612 5.024916 7.311203 21 C 6.552837 6.191327 4.942098 5.054429 7.081386 22 C 5.194873 4.940319 3.785674 4.111677 5.892083 23 H 5.024538 5.061050 4.118131 4.668949 6.088340 24 H 7.291091 7.069836 5.884213 6.076701 8.004140 25 C 8.676682 8.039405 6.674728 6.414526 8.758549 26 H 9.150625 8.409104 7.030582 6.651007 9.051791 27 H 9.089893 8.417296 7.062753 6.749995 9.096872 28 H 9.147910 8.646534 7.314223 7.178364 9.441560 29 H 7.299197 6.336834 4.975357 4.385324 6.824345 30 H 5.037262 3.972290 2.660271 2.019940 4.422172 11 12 13 14 15 11 C 0.000000 12 O 1.216935 0.000000 13 C 1.516486 2.376023 0.000000 14 H 2.163511 3.097280 1.093104 0.000000 15 H 2.130910 2.480164 1.087798 1.779943 0.000000 16 H 2.163287 3.096125 1.093135 1.762181 1.779792 17 H 2.778188 3.984863 2.634451 2.421894 3.715264 18 H 4.665041 5.722437 4.976090 4.748857 6.063414 19 C 8.023519 8.528737 9.055005 9.063921 10.030035 20 C 8.664584 9.312918 9.530363 9.416742 10.559185 21 C 8.032888 8.820906 8.724822 8.513041 9.786490 22 C 6.666023 7.491642 7.337267 7.138421 8.399284 23 H 6.423100 7.369665 6.888861 6.580317 7.968744 24 H 8.741187 9.604615 9.297796 8.998889 10.374785 25 C 10.169395 10.806699 11.025741 10.887131 12.059054 26 H 10.634514 11.198949 11.567979 11.517510 12.580357 27 H 10.568125 11.173481 11.447378 11.242667 12.467890 28 H 10.639478 11.364683 11.378599 11.200338 12.437428 29 H 8.726126 9.119515 9.848090 9.918502 10.784273 30 H 6.403659 6.725343 7.617459 7.797991 8.497001 16 17 18 19 20 16 H 0.000000 17 H 2.419991 0.000000 18 H 4.741819 2.418384 0.000000 19 C 9.035246 7.078305 5.071583 0.000000 20 C 9.451666 7.301323 5.046000 1.395456 0.000000 21 C 8.604818 6.334880 3.978184 2.383541 1.395261 22 C 7.231090 4.968160 2.660553 2.759425 2.426944 23 H 6.743137 4.381036 2.021920 3.840467 3.389779 24 H 9.137476 6.798886 4.404462 3.372488 2.147972 25 C 10.934269 8.754706 6.444621 2.530272 1.506464 26 H 11.457000 9.382786 7.126378 2.700746 2.158939 27 H 11.445075 9.221636 6.958245 3.047952 2.156228 28 H 11.211062 8.981369 6.593602 3.392510 2.159197 29 H 9.853574 8.006991 6.094669 1.084775 2.148172 30 H 7.683687 6.092428 4.675671 2.124568 3.390094 21 22 23 24 25 21 C 0.000000 22 C 1.387572 0.000000 23 H 2.124373 1.081781 0.000000 24 H 1.084799 2.136850 2.425929 0.000000 25 C 2.530446 3.811323 4.654104 2.734583 0.000000 26 H 3.387782 4.553861 5.476232 3.713156 1.091576 27 H 3.059214 4.302305 5.098508 3.171246 1.094772 28 H 2.695544 4.064664 4.732855 2.495433 1.091516 29 H 3.372449 3.844057 4.925217 4.278018 2.734425 30 H 3.840487 3.379320 4.294703 4.925260 4.654507 26 27 28 29 30 26 H 0.000000 27 H 1.761226 0.000000 28 H 1.767739 1.761605 0.000000 29 H 2.503371 3.156244 3.718947 0.000000 30 H 4.733588 5.097173 5.477360 2.426225 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2374061 0.2022174 0.1864008 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.7295377411 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 6.75D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.002904 0.003290 0.002882 Rot= 1.000000 -0.000579 -0.000303 -0.000224 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457223869 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0043 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 0.001369128 -0.000187255 -0.002457163 2 6 -0.001346523 -0.000119748 0.002495773 3 6 -0.001215496 0.001071838 0.002272320 4 6 0.001256945 -0.000783367 -0.002384358 5 6 0.000015382 -0.000006281 0.000012310 6 6 -0.000005421 0.000003503 -0.000004118 7 6 0.000009384 0.000015795 0.000001583 8 6 -0.000008451 -0.000027582 0.000058483 9 1 0.000021172 0.000011790 -0.000003362 10 1 -0.000001499 -0.000009247 -0.000004810 11 6 0.000004500 0.000007194 0.000002730 12 8 -0.000006580 -0.000000455 -0.000001723 13 6 -0.000000237 -0.000008284 -0.000003703 14 1 0.000001199 0.000003935 0.000002041 15 1 0.000000565 0.000001789 0.000001590 16 1 -0.000001030 0.000002648 -0.000002007 17 1 0.000005191 0.000002532 -0.000000400 18 1 -0.000009581 0.000008775 0.000020846 19 6 -0.000040925 0.000022097 -0.000021138 20 6 -0.000010001 -0.000024549 0.000011341 21 6 0.000023896 -0.000006663 0.000006200 22 6 -0.000057928 0.000020610 0.000025437 23 1 0.000015949 -0.000002621 -0.000012374 24 1 0.000007544 0.000006462 -0.000011442 25 6 0.000011307 0.000005923 -0.000021837 26 1 -0.000005176 -0.000006833 0.000002273 27 1 -0.000000216 -0.000000629 0.000012647 28 1 -0.000002070 -0.000000494 0.000007098 29 1 0.000004175 -0.000009387 -0.000007325 30 1 -0.000035203 0.000008502 0.000003089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002495773 RMS 0.000593392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002588903 RMS 0.000329459 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 15 out of 31 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= -1.07D-05 DEPred=-1.06D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 1.6695D+00 1.2154D-01 Trust test= 1.01D+00 RLast= 4.05D-02 DXMaxT set to 9.93D-01 ITU= 1 1 0 Eigenvalues --- 0.00004 0.00140 0.00422 0.01195 0.01679 Eigenvalues --- 0.01722 0.01791 0.01866 0.01961 0.02076 Eigenvalues --- 0.02146 0.02163 0.02193 0.02216 0.02257 Eigenvalues --- 0.02369 0.02457 0.02499 0.02549 0.02609 Eigenvalues --- 0.02679 0.03559 0.06757 0.06818 0.07027 Eigenvalues --- 0.07139 0.12561 0.13246 0.13446 0.14489 Eigenvalues --- 0.14664 0.14920 0.15590 0.15932 0.15979 Eigenvalues --- 0.15996 0.16012 0.16016 0.16059 0.16175 Eigenvalues --- 0.18188 0.19891 0.20376 0.20949 0.22065 Eigenvalues --- 0.22339 0.22970 0.23211 0.24011 0.24994 Eigenvalues --- 0.25953 0.27760 0.30564 0.31257 0.31958 Eigenvalues --- 0.32566 0.33130 0.33703 0.34203 0.34290 Eigenvalues --- 0.34469 0.34500 0.34638 0.35090 0.35367 Eigenvalues --- 0.35407 0.35588 0.35668 0.35777 0.35889 Eigenvalues --- 0.36129 0.36561 0.42142 0.42494 0.42849 Eigenvalues --- 0.45317 0.45485 0.45955 0.46546 0.47114 Eigenvalues --- 0.47958 0.50356 0.892831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.52D-05 Eigenvector: D63 D60 D64 D62 D61 1 0.41323 0.41274 0.40606 0.40593 0.40557 D59 A39 A38 A49 A51 1 0.40545 -0.00730 0.00714 0.00560 -0.00544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.97192631D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02604 -0.02604 Iteration 1 RMS(Cart)= 0.00056765 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64958 0.00002 -0.00001 0.00000 -0.00000 2.64958 R2 2.62166 0.00003 0.00000 0.00011 0.00012 2.62177 R3 2.04432 -0.00002 0.00000 -0.00005 -0.00005 2.04428 R4 2.80713 0.00002 -0.00002 0.00006 0.00004 2.80717 R5 2.64931 0.00001 -0.00001 0.00011 0.00010 2.64941 R6 2.65054 -0.00001 -0.00001 0.00001 -0.00000 2.65054 R7 2.65658 0.00003 -0.00001 0.00010 0.00009 2.65667 R8 2.62033 0.00002 0.00000 0.00002 0.00003 2.62036 R9 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R10 2.64037 -0.00001 0.00000 -0.00003 -0.00003 2.64034 R11 2.04577 0.00001 -0.00000 0.00002 0.00001 2.04578 R12 2.64276 0.00000 0.00000 -0.00002 -0.00001 2.64274 R13 2.82408 -0.00000 -0.00000 -0.00001 -0.00001 2.82407 R14 2.61286 0.00000 0.00000 0.00001 0.00001 2.61286 R15 2.04560 0.00001 -0.00000 0.00002 0.00002 2.04562 R16 2.04375 -0.00002 0.00000 -0.00006 -0.00005 2.04369 R17 2.29967 -0.00000 0.00000 -0.00000 -0.00000 2.29967 R18 2.86574 0.00000 0.00000 -0.00001 -0.00001 2.86574 R19 2.06567 0.00000 -0.00000 0.00002 0.00002 2.06568 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.06573 0.00000 -0.00000 -0.00000 -0.00000 2.06572 R22 2.63703 -0.00002 -0.00000 -0.00010 -0.00010 2.63693 R23 2.04993 0.00001 -0.00000 0.00002 0.00002 2.04995 R24 2.63666 0.00002 0.00001 0.00006 0.00007 2.63673 R25 2.84680 -0.00000 0.00000 -0.00002 -0.00002 2.84678 R26 2.62213 -0.00001 -0.00000 -0.00008 -0.00008 2.62205 R27 2.04997 0.00001 -0.00000 0.00002 0.00002 2.04999 R28 2.04427 0.00000 0.00000 0.00000 0.00001 2.04428 R29 2.06278 0.00001 -0.00000 0.00001 0.00001 2.06279 R30 2.06882 0.00001 0.00000 0.00002 0.00002 2.06884 R31 2.06267 -0.00000 -0.00000 -0.00001 -0.00001 2.06266 A1 2.12202 -0.00001 -0.00001 0.00007 0.00006 2.12208 A2 2.09750 0.00003 0.00000 0.00018 0.00018 2.09769 A3 2.06313 -0.00002 0.00001 -0.00024 -0.00023 2.06290 A4 2.12257 0.00007 -0.00001 0.00029 0.00029 2.12285 A5 2.03669 0.00000 0.00002 -0.00015 -0.00013 2.03656 A6 2.12316 -0.00004 0.00000 -0.00015 -0.00015 2.12301 A7 2.12152 -0.00002 0.00000 -0.00006 -0.00006 2.12146 A8 2.12011 0.00005 -0.00001 0.00017 0.00016 2.12027 A9 2.04078 0.00001 0.00002 -0.00013 -0.00011 2.04068 A10 2.12170 0.00000 -0.00001 0.00009 0.00008 2.12178 A11 2.09673 0.00001 -0.00000 0.00002 0.00002 2.09675 A12 2.06433 -0.00001 0.00001 -0.00010 -0.00008 2.06425 A13 2.11076 -0.00000 -0.00000 -0.00001 -0.00001 2.11075 A14 2.07112 0.00000 0.00000 0.00001 0.00001 2.07113 A15 2.10130 -0.00000 -0.00000 -0.00000 -0.00000 2.10130 A16 2.05922 0.00001 0.00000 -0.00002 -0.00002 2.05920 A17 2.14749 -0.00001 -0.00000 0.00000 0.00000 2.14749 A18 2.07647 -0.00000 -0.00000 0.00002 0.00002 2.07649 A19 2.11135 0.00001 0.00000 0.00003 0.00003 2.11138 A20 2.06598 0.00001 -0.00000 0.00005 0.00005 2.06602 A21 2.10581 -0.00001 0.00000 -0.00008 -0.00007 2.10574 A22 2.12247 -0.00001 -0.00001 0.00004 0.00003 2.12249 A23 2.09541 0.00001 -0.00001 0.00006 0.00005 2.09546 A24 2.06506 0.00000 0.00002 -0.00008 -0.00007 2.06499 A25 2.10680 -0.00001 -0.00000 -0.00003 -0.00004 2.10676 A26 2.07592 0.00000 0.00001 -0.00000 0.00001 2.07593 A27 2.10046 0.00001 -0.00000 0.00003 0.00003 2.10049 A28 1.93669 0.00000 0.00000 -0.00003 -0.00003 1.93666 A29 1.89716 0.00000 0.00000 0.00001 0.00001 1.89717 A30 1.93634 0.00000 -0.00000 0.00005 0.00005 1.93639 A31 1.90943 -0.00000 0.00000 -0.00005 -0.00005 1.90937 A32 1.87484 -0.00000 -0.00000 -0.00002 -0.00002 1.87482 A33 1.90915 0.00000 -0.00000 0.00005 0.00004 1.90919 A34 2.11900 0.00000 -0.00000 0.00001 0.00001 2.11901 A35 2.07859 -0.00000 0.00000 -0.00008 -0.00008 2.07851 A36 2.08559 0.00000 -0.00000 0.00007 0.00007 2.08565 A37 2.04762 0.00000 0.00000 -0.00005 -0.00004 2.04758 A38 2.11744 -0.00000 -0.00000 0.00006 0.00006 2.11750 A39 2.11792 0.00000 -0.00000 -0.00002 -0.00002 2.11790 A40 2.11900 0.00001 0.00000 0.00003 0.00003 2.11903 A41 2.08551 0.00000 -0.00000 0.00001 0.00001 2.08552 A42 2.07864 -0.00001 -0.00000 -0.00003 -0.00003 2.07861 A43 2.12196 -0.00000 -0.00001 0.00008 0.00007 2.12203 A44 2.09853 -0.00001 -0.00001 -0.00007 -0.00008 2.09845 A45 2.06249 0.00001 0.00002 0.00000 0.00002 2.06251 A46 1.94430 0.00001 0.00000 0.00006 0.00006 1.94437 A47 1.93709 -0.00002 0.00000 -0.00017 -0.00017 1.93692 A48 1.94473 0.00000 0.00000 0.00004 0.00004 1.94478 A49 1.87323 0.00000 -0.00000 -0.00001 -0.00001 1.87322 A50 1.88742 0.00000 0.00000 0.00009 0.00009 1.88751 A51 1.87388 0.00000 -0.00000 -0.00002 -0.00002 1.87386 D1 3.11367 0.00053 0.00018 -0.00005 0.00013 3.11380 D2 0.01346 -0.00045 -0.00011 -0.00001 -0.00012 0.01334 D3 -0.06356 0.00060 0.00028 0.00032 0.00060 -0.06296 D4 3.11942 -0.00038 -0.00001 0.00036 0.00035 3.11976 D5 -0.00977 0.00020 0.00005 0.00002 0.00008 -0.00969 D6 3.12647 0.00013 0.00004 -0.00005 -0.00001 3.12646 D7 -3.11640 0.00013 -0.00005 -0.00035 -0.00039 -3.11679 D8 0.01984 0.00006 -0.00006 -0.00042 -0.00048 0.01936 D9 2.93215 -0.00259 0.00000 0.00000 0.00000 2.93215 D10 -0.25298 -0.00158 0.00028 -0.00045 -0.00017 -0.25315 D11 -0.25288 -0.00156 0.00031 -0.00004 0.00027 -0.25261 D12 2.84518 -0.00056 0.00058 -0.00049 0.00010 2.84528 D13 -0.01246 0.00044 0.00010 -0.00015 -0.00005 -0.01251 D14 3.10712 0.00040 0.00017 0.00040 0.00057 3.10769 D15 -3.11265 -0.00053 -0.00019 -0.00013 -0.00031 -3.11297 D16 0.00693 -0.00058 -0.00012 0.00043 0.00030 0.00723 D17 3.11366 0.00052 0.00015 -0.00015 -0.00000 3.11366 D18 -0.05960 0.00059 0.00026 0.00024 0.00050 -0.05910 D19 0.01371 -0.00044 -0.00012 0.00027 0.00016 0.01387 D20 3.12364 -0.00037 -0.00000 0.00066 0.00066 3.12430 D21 -3.11464 -0.00052 -0.00014 0.00008 -0.00006 -3.11470 D22 0.00242 -0.00057 -0.00011 0.00047 0.00036 0.00278 D23 -0.01466 0.00044 0.00012 -0.00035 -0.00022 -0.01488 D24 3.10240 0.00039 0.00015 0.00004 0.00019 3.10259 D25 -0.00558 0.00019 0.00005 -0.00009 -0.00003 -0.00561 D26 3.13198 0.00013 0.00005 -0.00003 0.00002 3.13200 D27 -3.11607 0.00012 -0.00006 -0.00046 -0.00053 -3.11660 D28 0.02148 0.00006 -0.00006 -0.00041 -0.00047 0.02101 D29 -0.00221 0.00008 0.00001 -0.00005 -0.00003 -0.00225 D30 -3.14107 -0.00001 -0.00000 -0.00001 -0.00001 -3.14108 D31 -3.13970 0.00014 0.00001 -0.00010 -0.00009 -3.13979 D32 0.00463 0.00005 -0.00001 -0.00006 -0.00006 0.00456 D33 0.00128 -0.00008 -0.00001 -0.00002 -0.00003 0.00125 D34 -3.12997 -0.00015 -0.00005 -0.00007 -0.00011 -3.13008 D35 3.14025 0.00001 0.00001 -0.00006 -0.00005 3.14020 D36 0.00900 -0.00006 -0.00003 -0.00010 -0.00014 0.00887 D37 -3.14055 0.00004 0.00002 -0.00046 -0.00044 -3.14099 D38 0.00103 0.00004 0.00002 -0.00047 -0.00045 0.00058 D39 0.00381 -0.00005 0.00000 -0.00042 -0.00042 0.00339 D40 -3.13780 -0.00005 0.00000 -0.00043 -0.00043 -3.13823 D41 0.00746 -0.00019 -0.00007 0.00023 0.00016 0.00763 D42 -3.11001 -0.00014 -0.00009 -0.00016 -0.00025 -3.11026 D43 3.13848 -0.00012 -0.00002 0.00027 0.00025 3.13872 D44 0.02100 -0.00007 -0.00005 -0.00011 -0.00016 0.02084 D45 1.03981 0.00000 -0.00001 0.00063 0.00062 1.04043 D46 3.14028 0.00000 -0.00001 0.00055 0.00054 3.14082 D47 -1.04299 0.00000 -0.00001 0.00065 0.00063 -1.04236 D48 -2.10179 0.00000 -0.00001 0.00062 0.00061 -2.10118 D49 -0.00132 -0.00000 -0.00001 0.00054 0.00053 -0.00079 D50 2.09859 0.00000 -0.00001 0.00064 0.00063 2.09921 D51 0.00425 0.00008 0.00001 0.00012 0.00014 0.00438 D52 -3.11587 0.00000 0.00000 0.00010 0.00010 -3.11577 D53 -3.13197 0.00014 0.00003 0.00020 0.00022 -3.13175 D54 0.03110 0.00007 0.00001 0.00017 0.00018 0.03128 D55 -0.00325 -0.00008 -0.00002 -0.00029 -0.00031 -0.00356 D56 -3.13692 -0.00015 -0.00006 -0.00039 -0.00045 -3.13736 D57 3.11686 -0.00001 -0.00001 -0.00026 -0.00027 3.11659 D58 -0.01681 -0.00007 -0.00004 -0.00036 -0.00041 -0.01722 D59 -0.54052 0.00005 0.00016 0.00110 0.00127 -0.53925 D60 1.54577 0.00004 0.00016 0.00102 0.00119 1.54695 D61 -2.65002 0.00003 0.00016 0.00092 0.00108 -2.64894 D62 2.62342 -0.00003 0.00015 0.00108 0.00122 2.62465 D63 -1.57348 -0.00004 0.00015 0.00100 0.00114 -1.57234 D64 0.51392 -0.00005 0.00014 0.00089 0.00103 0.51496 D65 0.00773 -0.00019 -0.00004 0.00031 0.00027 0.00800 D66 -3.11228 -0.00014 -0.00011 -0.00023 -0.00033 -3.11262 D67 3.14143 -0.00012 -0.00000 0.00042 0.00041 -3.14134 D68 0.02141 -0.00008 -0.00007 -0.00012 -0.00019 0.02122 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003064 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-8.939330D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680797 -1.243049 0.959218 2 6 0 0.061049 -0.096875 1.278319 3 6 0 1.358778 -0.183615 1.995993 4 6 0 2.216501 0.921494 2.097712 5 6 0 3.412743 0.850182 2.795331 6 6 0 3.804377 -0.330921 3.430786 7 6 0 2.952369 -1.436482 3.343813 8 6 0 1.759485 -1.362585 2.648588 9 1 0 1.119583 -2.234302 2.633692 10 1 0 3.244434 -2.351562 3.842930 11 6 0 5.082003 -0.459936 4.195219 12 8 0 5.381625 -1.510119 4.732124 13 6 0 6.003261 0.740682 4.292782 14 1 0 5.496775 1.584624 4.768314 15 1 0 6.875226 0.464281 4.881498 16 1 0 6.324332 1.068552 3.300634 17 1 0 4.043287 1.729229 2.836225 18 1 0 1.966899 1.849932 1.602388 19 6 0 -1.908158 -1.159042 0.317844 20 6 0 -2.464930 0.072716 -0.028460 21 6 0 -1.734973 1.218005 0.291430 22 6 0 -0.506787 1.137317 0.931964 23 1 0 0.001667 2.059495 1.179592 24 1 0 -2.136610 2.194327 0.041845 25 6 0 -3.812753 0.163235 -0.695228 26 1 0 -4.007103 -0.709852 -1.320926 27 1 0 -4.614859 0.216852 0.047943 28 1 0 -3.888815 1.053984 -1.321471 29 1 0 -2.441269 -2.072710 0.077510 30 1 0 -0.287034 -2.225543 1.182636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402098 0.000000 3 C 2.521343 1.485490 0.000000 4 C 3.791537 2.520804 1.402605 0.000000 5 C 4.950757 3.798959 2.434430 1.386633 0.000000 6 C 5.201674 4.324396 2.839240 2.422185 1.397207 7 C 4.350127 3.797439 2.434302 2.766644 2.396165 8 C 2.970394 2.522766 1.405851 2.393605 2.766068 9 H 2.651002 2.743378 2.160831 3.383718 3.846914 10 H 4.995201 4.668488 3.415680 3.849068 3.372975 11 C 6.655436 5.818083 4.333053 3.810378 2.542150 12 O 7.145565 6.498812 5.042749 4.782351 3.633000 13 C 7.728161 6.715532 5.263154 4.380705 2.994184 14 H 7.788925 6.674925 5.285400 4.281595 2.962307 15 H 8.682900 7.728571 6.259162 5.446304 4.060765 16 H 7.739352 6.684063 5.284576 4.282865 2.963169 17 H 5.888511 4.649725 3.401698 2.129551 1.082582 18 H 4.121953 2.743600 2.158715 1.081501 2.124400 19 C 1.387383 2.434848 3.800067 4.950693 6.203781 20 C 2.426907 2.849035 4.334150 5.211221 6.566984 21 C 2.759351 2.434862 3.800180 4.354850 5.736182 22 C 2.386874 1.402009 2.521379 2.970159 4.349401 23 H 3.379515 2.159445 2.745870 2.653955 3.963393 24 H 3.844024 3.407078 4.657364 4.979585 6.339063 25 C 3.811034 4.355329 5.840181 6.687853 8.053800 26 H 4.067882 4.866382 6.330210 7.285713 8.627362 27 H 4.294016 4.845242 6.296000 7.166977 8.508327 28 H 4.557333 4.866704 6.330439 6.998803 8.384649 29 H 2.136588 3.406973 4.657211 5.894174 7.085146 30 H 1.081786 2.159062 2.745854 4.124184 5.074368 6 7 8 9 10 6 C 0.000000 7 C 1.398480 0.000000 8 C 2.420278 1.382668 0.000000 9 H 3.386198 2.121296 1.081475 0.000000 10 H 2.136911 1.082493 2.146998 2.447652 0.000000 11 C 1.494433 2.492764 3.774382 4.613839 2.660642 12 O 2.360444 2.798948 4.181241 4.805503 2.462981 13 C 2.593542 3.866332 5.013655 5.954278 4.168389 14 H 2.884876 4.198843 5.210241 6.188750 4.628492 15 H 3.488127 4.622357 5.873170 6.742582 4.710653 16 H 2.885418 4.200856 5.212813 6.200248 4.634333 17 H 2.157499 3.386661 3.848412 4.929366 4.278373 18 H 3.387549 3.847626 3.384940 4.296801 4.929977 19 C 6.558143 5.732206 4.350334 3.960625 6.355906 20 C 7.171716 6.557212 5.203111 5.025745 7.311745 21 C 6.552795 6.191488 4.942356 5.055008 7.081628 22 C 5.194802 4.940366 3.785802 4.112028 5.892169 23 H 5.024198 5.060865 4.118071 4.669136 6.088212 24 H 7.290894 7.069900 5.884411 6.077271 8.004311 25 C 8.676916 8.039890 6.675259 6.415437 8.759165 26 H 9.151043 8.409640 7.031120 6.651756 9.052371 27 H 9.089952 8.417792 7.063303 6.751154 9.097646 28 H 9.148066 8.646913 7.314676 7.179150 9.442035 29 H 7.299752 6.337575 4.976048 4.386325 6.825201 30 H 5.038195 3.973290 2.661194 2.020943 4.423156 11 12 13 14 15 11 C 0.000000 12 O 1.216933 0.000000 13 C 1.516483 2.376039 0.000000 14 H 2.163493 3.097096 1.093113 0.000000 15 H 2.130917 2.480205 1.087800 1.779917 0.000000 16 H 2.163317 3.096353 1.093134 1.762176 1.779820 17 H 2.778171 3.984841 2.634441 2.422087 3.715254 18 H 4.664990 5.722372 4.976030 4.749053 6.063354 19 C 8.024034 8.529364 9.055365 9.064625 10.030451 20 C 8.664835 9.313267 9.530455 9.417200 10.559334 21 C 8.032820 8.820906 8.724615 8.513230 9.786335 22 C 6.665929 7.491563 7.337107 7.138657 8.399161 23 H 6.422721 7.369299 6.888421 6.580322 7.968352 24 H 8.740938 9.604452 9.297368 8.998879 10.374416 25 C 10.169636 10.807074 11.025780 10.887514 12.059163 26 H 10.634950 11.199467 11.568282 11.518124 12.580689 27 H 10.568210 11.173794 11.447163 11.242680 12.467820 28 H 10.639614 11.364933 11.378540 11.200731 12.437410 29 H 8.726751 9.120285 9.848542 9.919288 10.784791 30 H 6.404652 6.726394 7.618353 7.799161 8.497923 16 17 18 19 20 16 H 0.000000 17 H 2.419781 0.000000 18 H 4.741500 2.418328 0.000000 19 C 9.035104 7.078421 5.071493 0.000000 20 C 9.451227 7.301188 5.045718 1.395403 0.000000 21 C 8.604071 6.334478 3.977662 2.383494 1.395297 22 C 7.230457 4.967871 2.660152 2.759393 2.426956 23 H 6.742172 4.380434 2.021091 3.840446 3.389806 24 H 9.136445 6.798236 4.403714 3.372455 2.148015 25 C 10.933756 8.754477 6.444251 2.530260 1.506454 26 H 11.456880 9.382953 7.126497 2.700539 2.158977 27 H 11.444270 9.220916 6.957212 3.048305 2.156110 28 H 11.210372 8.981127 6.593320 3.392321 2.159216 29 H 9.853518 8.007167 6.094614 1.084785 2.148172 30 H 7.684214 6.093132 4.676099 2.124461 3.389983 21 22 23 24 25 21 C 0.000000 22 C 1.387528 0.000000 23 H 2.124348 1.081784 0.000000 24 H 1.084809 2.136798 2.425877 0.000000 25 C 2.530456 3.811300 4.654091 2.734606 0.000000 26 H 3.388053 4.554093 5.476506 3.713508 1.091581 27 H 3.058650 4.301745 5.097870 3.170515 1.094784 28 H 2.695810 4.064853 4.733099 2.495844 1.091513 29 H 3.372451 3.844033 4.925205 4.278048 2.734510 30 H 3.840417 3.379343 4.294754 4.925200 4.654389 26 27 28 29 30 26 H 0.000000 27 H 1.761235 0.000000 28 H 1.767798 1.761598 0.000000 29 H 2.502967 3.157129 3.718703 0.000000 30 H 4.733293 5.097342 5.477105 2.425983 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2374429 0.2022072 0.1863921 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.7183429733 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 6.75D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000032 -0.000111 0.000076 Rot= 1.000000 0.000000 0.000006 -0.000009 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) = -655.457223954 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0043 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 0.001337335 -0.000187094 -0.002425884 2 6 -0.001370138 -0.000095022 0.002470508 3 6 -0.001211007 0.001046673 0.002313821 4 6 0.001251535 -0.000757667 -0.002362157 5 6 0.000005581 -0.000002880 0.000004725 6 6 -0.000001960 0.000003426 -0.000006334 7 6 -0.000002442 0.000003049 0.000001746 8 6 -0.000000990 -0.000007138 0.000004337 9 1 -0.000007011 -0.000000838 -0.000005581 10 1 -0.000001604 0.000000290 -0.000000418 11 6 0.000000186 0.000001514 -0.000000872 12 8 0.000001765 -0.000000279 0.000001688 13 6 0.000000236 -0.000003180 0.000000160 14 1 0.000000433 0.000000612 0.000000066 15 1 0.000000225 0.000000851 0.000000152 16 1 0.000000003 0.000000290 -0.000000190 17 1 -0.000000958 -0.000000199 -0.000000354 18 1 0.000003179 -0.000002491 0.000003485 19 6 -0.000001140 0.000002768 -0.000000635 20 6 0.000005078 0.000002431 -0.000005682 21 6 -0.000003987 -0.000003356 0.000001459 22 6 -0.000006309 0.000004270 0.000001179 23 1 -0.000003005 -0.000002698 -0.000003135 24 1 0.000001194 0.000000948 0.000000103 25 6 0.000001502 -0.000001749 -0.000003073 26 1 -0.000000279 0.000000622 0.000002161 27 1 -0.000002515 0.000000845 0.000002274 28 1 -0.000000653 -0.000000430 0.000001669 29 1 0.000001537 -0.000000654 -0.000000535 30 1 0.000004208 -0.000002913 0.000005317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470508 RMS 0.000590054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002584774 RMS 0.000328731 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 15 out of 31 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= -8.45D-08 DEPred=-8.94D-08 R= 9.45D-01 Trust test= 9.45D-01 RLast= 3.95D-03 DXMaxT set to 9.93D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00003 0.00139 0.00422 0.01194 0.01679 Eigenvalues --- 0.01697 0.01778 0.01846 0.01900 0.02058 Eigenvalues --- 0.02145 0.02162 0.02189 0.02217 0.02256 Eigenvalues --- 0.02341 0.02406 0.02467 0.02547 0.02619 Eigenvalues --- 0.02677 0.03560 0.06747 0.06795 0.07028 Eigenvalues --- 0.07138 0.12558 0.13135 0.13668 0.14492 Eigenvalues --- 0.14636 0.14921 0.15627 0.15922 0.15948 Eigenvalues --- 0.15993 0.16005 0.16017 0.16044 0.16182 Eigenvalues --- 0.18173 0.19932 0.20384 0.20981 0.22070 Eigenvalues --- 0.22360 0.22970 0.23226 0.24005 0.25458 Eigenvalues --- 0.26992 0.28926 0.31016 0.31244 0.31981 Eigenvalues --- 0.32516 0.33517 0.34188 0.34243 0.34412 Eigenvalues --- 0.34484 0.34544 0.34692 0.35090 0.35363 Eigenvalues --- 0.35408 0.35588 0.35673 0.35886 0.36033 Eigenvalues --- 0.36445 0.37913 0.42148 0.42579 0.43007 Eigenvalues --- 0.45359 0.45702 0.46162 0.47061 0.47245 Eigenvalues --- 0.47970 0.50550 0.892871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.49D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41322 0.41275 0.40605 0.40595 0.40557 D61 A39 A38 A49 A51 1 0.40547 -0.00729 0.00718 0.00557 -0.00546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.81395915D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45460 -0.44697 -0.00763 Iteration 1 RMS(Cart)= 0.00050437 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64958 -0.00001 -0.00000 -0.00001 -0.00001 2.64957 R2 2.62177 0.00000 0.00005 -0.00004 0.00002 2.62179 R3 2.04428 0.00001 -0.00002 0.00003 0.00001 2.04428 R4 2.80717 -0.00001 0.00001 -0.00002 -0.00001 2.80716 R5 2.64941 -0.00000 0.00004 -0.00003 0.00002 2.64943 R6 2.65054 -0.00001 -0.00000 -0.00001 -0.00001 2.65052 R7 2.65667 -0.00001 0.00004 -0.00002 0.00002 2.65669 R8 2.62036 0.00000 0.00001 0.00001 0.00002 2.62038 R9 2.04374 -0.00000 0.00000 -0.00001 -0.00001 2.04373 R10 2.64034 0.00000 -0.00001 -0.00000 -0.00002 2.64032 R11 2.04578 -0.00000 0.00001 -0.00001 -0.00000 2.04578 R12 2.64274 0.00001 -0.00001 0.00002 0.00001 2.64275 R13 2.82407 0.00000 -0.00000 0.00002 0.00001 2.82408 R14 2.61286 -0.00000 0.00000 -0.00002 -0.00001 2.61285 R15 2.04562 -0.00000 0.00001 -0.00001 -0.00000 2.04561 R16 2.04369 0.00000 -0.00002 0.00003 0.00001 2.04370 R17 2.29967 0.00000 -0.00000 0.00000 0.00000 2.29967 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.06568 0.00000 0.00001 -0.00001 0.00000 2.06569 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.06572 0.00000 -0.00000 -0.00000 -0.00000 2.06572 R22 2.63693 0.00001 -0.00005 0.00003 -0.00002 2.63691 R23 2.04995 -0.00000 0.00001 -0.00001 -0.00000 2.04995 R24 2.63673 0.00001 0.00003 -0.00002 0.00001 2.63674 R25 2.84678 0.00000 -0.00001 0.00001 0.00000 2.84679 R26 2.62205 0.00000 -0.00004 0.00003 -0.00001 2.62204 R27 2.04999 0.00000 0.00001 -0.00001 0.00000 2.04999 R28 2.04428 -0.00000 0.00000 -0.00001 -0.00001 2.04427 R29 2.06279 -0.00000 0.00000 -0.00002 -0.00001 2.06278 R30 2.06884 0.00000 0.00001 -0.00000 0.00001 2.06885 R31 2.06266 -0.00000 -0.00000 0.00001 0.00001 2.06267 A1 2.12208 -0.00002 0.00003 -0.00003 -0.00000 2.12208 A2 2.09769 0.00001 0.00008 -0.00009 -0.00001 2.09768 A3 2.06290 0.00001 -0.00010 0.00011 0.00001 2.06291 A4 2.12285 -0.00003 0.00013 -0.00021 -0.00008 2.12277 A5 2.03656 0.00004 -0.00005 0.00005 -0.00000 2.03656 A6 2.12301 0.00003 -0.00007 0.00015 0.00008 2.12310 A7 2.12146 0.00003 -0.00003 0.00012 0.00010 2.12156 A8 2.12027 -0.00003 0.00007 -0.00017 -0.00011 2.12016 A9 2.04068 0.00004 -0.00004 0.00005 0.00000 2.04068 A10 2.12178 -0.00002 0.00003 -0.00004 -0.00001 2.12177 A11 2.09675 0.00002 0.00001 0.00002 0.00003 2.09678 A12 2.06425 0.00000 -0.00003 0.00002 -0.00002 2.06423 A13 2.11075 -0.00000 -0.00000 0.00001 0.00000 2.11076 A14 2.07113 0.00000 0.00000 -0.00001 -0.00001 2.07112 A15 2.10130 0.00000 -0.00000 0.00001 0.00001 2.10130 A16 2.05920 0.00001 -0.00001 0.00001 0.00000 2.05920 A17 2.14749 -0.00000 0.00000 0.00000 0.00000 2.14749 A18 2.07649 -0.00000 0.00001 -0.00001 -0.00000 2.07649 A19 2.11138 -0.00000 0.00001 -0.00001 -0.00000 2.11138 A20 2.06602 0.00000 0.00002 -0.00002 0.00000 2.06603 A21 2.10574 -0.00000 -0.00003 0.00003 -0.00000 2.10574 A22 2.12249 -0.00002 0.00001 -0.00001 -0.00000 2.12249 A23 2.09546 -0.00000 0.00002 -0.00006 -0.00004 2.09541 A24 2.06499 0.00002 -0.00003 0.00007 0.00004 2.06504 A25 2.10676 0.00000 -0.00002 0.00002 0.00000 2.10676 A26 2.07593 0.00000 0.00000 0.00001 0.00001 2.07594 A27 2.10049 -0.00000 0.00001 -0.00002 -0.00001 2.10048 A28 1.93666 0.00000 -0.00001 0.00001 -0.00000 1.93665 A29 1.89717 0.00000 0.00001 0.00000 0.00001 1.89718 A30 1.93639 0.00000 0.00002 -0.00002 0.00000 1.93639 A31 1.90937 -0.00000 -0.00002 0.00001 -0.00001 1.90936 A32 1.87482 -0.00000 -0.00001 0.00000 -0.00000 1.87482 A33 1.90919 -0.00000 0.00002 -0.00002 0.00000 1.90920 A34 2.11901 -0.00000 0.00001 -0.00000 0.00000 2.11901 A35 2.07851 -0.00000 -0.00004 0.00003 -0.00001 2.07851 A36 2.08565 0.00000 0.00003 -0.00003 0.00000 2.08566 A37 2.04758 0.00001 -0.00002 0.00002 -0.00000 2.04758 A38 2.11750 -0.00000 0.00003 -0.00000 0.00002 2.11752 A39 2.11790 -0.00000 -0.00001 -0.00002 -0.00002 2.11788 A40 2.11903 -0.00000 0.00001 -0.00001 0.00000 2.11903 A41 2.08552 0.00000 0.00000 0.00001 0.00002 2.08554 A42 2.07861 -0.00000 -0.00002 -0.00000 -0.00002 2.07859 A43 2.12203 -0.00002 0.00003 -0.00003 -0.00000 2.12203 A44 2.09845 0.00001 -0.00004 0.00004 0.00001 2.09846 A45 2.06251 0.00001 0.00001 -0.00002 -0.00000 2.06251 A46 1.94437 0.00000 0.00003 -0.00002 0.00001 1.94437 A47 1.93692 -0.00000 -0.00007 0.00006 -0.00002 1.93691 A48 1.94478 0.00000 0.00002 -0.00002 0.00000 1.94478 A49 1.87322 -0.00000 -0.00000 0.00002 0.00002 1.87324 A50 1.88751 0.00000 0.00004 -0.00003 0.00002 1.88753 A51 1.87386 -0.00000 -0.00001 -0.00002 -0.00003 1.87383 D1 3.11380 0.00052 0.00011 -0.00008 0.00003 3.11383 D2 0.01334 -0.00044 -0.00009 0.00014 0.00005 0.01339 D3 -0.06296 0.00059 0.00036 -0.00030 0.00005 -0.06291 D4 3.11976 -0.00038 0.00016 -0.00008 0.00007 3.11984 D5 -0.00969 0.00019 0.00005 -0.00010 -0.00005 -0.00974 D6 3.12646 0.00013 0.00001 -0.00005 -0.00004 3.12642 D7 -3.11679 0.00013 -0.00019 0.00012 -0.00007 -3.11686 D8 0.01936 0.00007 -0.00023 0.00017 -0.00006 0.01930 D9 2.93215 -0.00258 0.00000 0.00000 0.00000 2.93215 D10 -0.25315 -0.00157 0.00000 -0.00006 -0.00005 -0.25320 D11 -0.25261 -0.00157 0.00021 -0.00024 -0.00002 -0.25263 D12 2.84528 -0.00055 0.00021 -0.00029 -0.00007 2.84520 D13 -0.01251 0.00045 0.00001 -0.00003 -0.00002 -0.01253 D14 3.10769 0.00038 0.00031 -0.00026 0.00005 3.10774 D15 -3.11297 -0.00052 -0.00020 0.00020 -0.00000 -3.11297 D16 0.00723 -0.00058 0.00010 -0.00003 0.00007 0.00731 D17 3.11366 0.00052 0.00004 -0.00004 -0.00000 3.11366 D18 -0.05910 0.00058 0.00030 -0.00025 0.00005 -0.05905 D19 0.01387 -0.00045 0.00004 0.00001 0.00005 0.01392 D20 3.12430 -0.00039 0.00030 -0.00019 0.00010 3.12440 D21 -3.11470 -0.00052 -0.00007 0.00008 0.00002 -3.11468 D22 0.00278 -0.00058 0.00013 -0.00008 0.00005 0.00282 D23 -0.01488 0.00045 -0.00006 0.00003 -0.00003 -0.01491 D24 3.10259 0.00039 0.00013 -0.00013 -0.00000 3.10259 D25 -0.00561 0.00019 -0.00000 -0.00001 -0.00001 -0.00563 D26 3.13200 0.00013 0.00002 -0.00002 0.00000 3.13200 D27 -3.11660 0.00013 -0.00026 0.00019 -0.00007 -3.11667 D28 0.02101 0.00007 -0.00023 0.00018 -0.00005 0.02096 D29 -0.00225 0.00008 -0.00001 -0.00003 -0.00004 -0.00229 D30 -3.14108 -0.00001 -0.00001 -0.00000 -0.00001 -3.14109 D31 -3.13979 0.00014 -0.00004 -0.00002 -0.00006 -3.13985 D32 0.00456 0.00005 -0.00003 0.00001 -0.00003 0.00454 D33 0.00125 -0.00008 -0.00002 0.00008 0.00006 0.00131 D34 -3.13008 -0.00014 -0.00007 0.00009 0.00003 -3.13005 D35 3.14020 0.00001 -0.00002 0.00005 0.00003 3.14023 D36 0.00887 -0.00006 -0.00007 0.00007 -0.00000 0.00886 D37 -3.14099 0.00004 -0.00019 0.00014 -0.00005 -3.14104 D38 0.00058 0.00005 -0.00020 0.00015 -0.00005 0.00053 D39 0.00339 -0.00005 -0.00019 0.00017 -0.00002 0.00337 D40 -3.13823 -0.00005 -0.00019 0.00017 -0.00002 -3.13824 D41 0.00763 -0.00020 0.00006 -0.00008 -0.00002 0.00760 D42 -3.11026 -0.00014 -0.00014 0.00009 -0.00005 -3.11031 D43 3.13872 -0.00013 0.00011 -0.00010 0.00001 3.13873 D44 0.02084 -0.00007 -0.00009 0.00007 -0.00002 0.02082 D45 1.04043 -0.00000 0.00028 -0.00024 0.00004 1.04048 D46 3.14082 -0.00000 0.00024 -0.00021 0.00003 3.14086 D47 -1.04236 0.00000 0.00028 -0.00024 0.00005 -1.04231 D48 -2.10118 0.00000 0.00028 -0.00023 0.00004 -2.10114 D49 -0.00079 -0.00000 0.00024 -0.00020 0.00004 -0.00075 D50 2.09921 0.00000 0.00028 -0.00023 0.00005 2.09926 D51 0.00438 0.00008 0.00007 -0.00005 0.00002 0.00440 D52 -3.11577 0.00000 0.00004 0.00006 0.00010 -3.11567 D53 -3.13175 0.00014 0.00011 -0.00010 0.00001 -3.13174 D54 0.03128 0.00006 0.00009 0.00001 0.00009 0.03138 D55 -0.00356 -0.00007 -0.00015 0.00016 0.00001 -0.00355 D56 -3.13736 -0.00014 -0.00022 0.00021 -0.00001 -3.13737 D57 3.11659 -0.00000 -0.00012 0.00005 -0.00007 3.11652 D58 -0.01722 -0.00006 -0.00020 0.00011 -0.00009 -0.01731 D59 -0.53925 0.00004 0.00062 0.00114 0.00176 -0.53749 D60 1.54695 0.00004 0.00059 0.00119 0.00178 1.54873 D61 -2.64894 0.00004 0.00054 0.00120 0.00173 -2.64721 D62 2.62465 -0.00004 0.00060 0.00125 0.00184 2.62649 D63 -1.57234 -0.00004 0.00056 0.00130 0.00186 -1.57047 D64 0.51496 -0.00004 0.00051 0.00130 0.00182 0.51677 D65 0.00800 -0.00020 0.00011 -0.00012 -0.00001 0.00800 D66 -3.11262 -0.00013 -0.00018 0.00010 -0.00008 -3.11270 D67 -3.14134 -0.00013 0.00019 -0.00018 0.00001 -3.14133 D68 0.02122 -0.00007 -0.00011 0.00004 -0.00006 0.02116 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002805 0.001800 NO RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-8.105311D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680607 -1.242926 0.959122 2 6 0 0.061080 -0.096666 1.278261 3 6 0 1.358815 -0.183377 1.995918 4 6 0 2.216549 0.921699 2.097794 5 6 0 3.412782 0.850270 2.795437 6 6 0 3.804370 -0.330910 3.430761 7 6 0 2.952307 -1.436427 3.343686 8 6 0 1.759456 -1.362426 2.648427 9 1 0 1.119501 -2.234106 2.633382 10 1 0 3.244321 -2.351565 3.842725 11 6 0 5.081984 -0.460055 4.195202 12 8 0 5.381539 -1.510293 4.732039 13 6 0 6.003323 0.740492 4.292867 14 1 0 5.496900 1.584419 4.768495 15 1 0 6.875282 0.463986 4.881544 16 1 0 6.324395 1.068445 3.300748 17 1 0 4.043335 1.729304 2.836457 18 1 0 1.966973 1.850226 1.602634 19 6 0 -1.907976 -1.159062 0.317727 20 6 0 -2.464932 0.072625 -0.028499 21 6 0 -1.735146 1.218008 0.291466 22 6 0 -0.506948 1.137469 0.931985 23 1 0 0.001395 2.059706 1.179602 24 1 0 -2.136914 2.194294 0.041943 25 6 0 -3.812812 0.163023 -0.695172 26 1 0 -4.007863 -0.710882 -1.319495 27 1 0 -4.614743 0.218336 0.048071 28 1 0 -3.888402 1.052878 -1.322747 29 1 0 -2.440940 -2.072798 0.077327 30 1 0 -0.286716 -2.225373 1.182540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402092 0.000000 3 C 2.521276 1.485485 0.000000 4 C 3.791529 2.520863 1.402597 0.000000 5 C 4.950693 3.799002 2.434428 1.386644 0.000000 6 C 5.201518 4.324389 2.839239 2.422190 1.397198 7 C 4.349903 3.797385 2.434303 2.766649 2.396164 8 C 2.970175 2.522694 1.405859 2.393608 2.766067 9 H 2.650655 2.743220 2.160815 3.383707 3.846918 10 H 4.994928 4.668412 3.415680 3.849072 3.372972 11 C 6.655265 5.818082 4.333058 3.810391 2.542151 12 O 7.145348 6.498784 5.042754 4.782362 3.633000 13 C 7.728048 6.715574 5.263171 4.380735 2.994203 14 H 7.788889 6.675022 5.285455 4.281652 2.962343 15 H 8.682765 7.728605 6.259180 5.446335 4.060784 16 H 7.739231 6.684089 5.284564 4.282876 2.963179 17 H 5.888477 4.649785 3.401691 2.129553 1.082580 18 H 4.122060 2.743727 2.158719 1.081496 2.124395 19 C 1.387392 2.434850 3.800028 4.950749 6.203784 20 C 2.426909 2.849038 4.334148 5.211364 6.567105 21 C 2.759351 2.434864 3.800214 4.355056 5.736398 22 C 2.386875 1.402017 2.521439 2.970370 4.349623 23 H 3.379515 2.159453 2.745975 2.654250 3.963738 24 H 3.844025 3.407075 4.657409 4.979825 6.339342 25 C 3.811049 4.355332 5.840179 6.688008 8.053936 26 H 4.067653 4.866405 6.330202 7.286048 8.627621 27 H 4.294500 4.845195 6.295942 7.166773 8.508145 28 H 4.557148 4.866735 6.330494 6.999124 8.384974 29 H 2.136592 3.406970 4.657150 5.894193 7.085091 30 H 1.081789 2.159054 2.745743 4.124086 5.074180 6 7 8 9 10 6 C 0.000000 7 C 1.398485 0.000000 8 C 2.420277 1.382662 0.000000 9 H 3.386220 2.121320 1.081478 0.000000 10 H 2.136917 1.082492 2.146990 2.447686 0.000000 11 C 1.494439 2.492771 3.774384 4.613871 2.660649 12 O 2.360452 2.798954 4.181241 4.805541 2.462989 13 C 2.593555 3.866345 5.013667 5.954313 4.168397 14 H 2.884905 4.198874 5.210285 6.188817 4.628512 15 H 3.488142 4.622371 5.873182 6.742622 4.710664 16 H 2.885416 4.200857 5.212803 6.200253 4.634335 17 H 2.157494 3.386662 3.848409 4.929367 4.278375 18 H 3.387540 3.847627 3.384949 4.296791 4.929977 19 C 6.558026 5.731990 4.350124 3.960252 6.355615 20 C 7.171712 6.557084 5.202957 5.025414 7.311542 21 C 6.552904 6.191469 4.942282 5.054767 7.081552 22 C 5.194946 4.940414 3.785794 4.111886 5.892179 23 H 5.024478 5.061037 4.118157 4.669096 6.088358 24 H 7.291062 7.069924 5.884363 6.077049 8.004278 25 C 8.676909 8.039743 6.675091 6.415078 8.758927 26 H 9.150972 8.409260 7.030711 6.650963 9.051770 27 H 9.089869 8.417813 7.063362 6.751286 9.097730 28 H 9.148194 8.646823 7.314522 7.178741 9.441826 29 H 7.299561 6.337286 4.975793 4.385908 6.824818 30 H 5.037903 3.972941 2.660888 2.020511 4.422752 11 12 13 14 15 11 C 0.000000 12 O 1.216933 0.000000 13 C 1.516482 2.376030 0.000000 14 H 2.163491 3.097075 1.093114 0.000000 15 H 2.130924 2.480202 1.087800 1.779912 0.000000 16 H 2.163318 3.096362 1.093134 1.762174 1.779822 17 H 2.778178 3.984847 2.634470 2.422109 3.715284 18 H 4.664987 5.722370 4.976041 4.749075 6.063366 19 C 8.023900 8.529158 9.055313 9.064668 10.030371 20 C 8.664833 9.313187 9.530561 9.417401 10.559417 21 C 8.032952 8.820970 8.724857 8.513550 9.786564 22 C 6.666095 7.491683 7.337353 7.138960 8.399399 23 H 6.423039 7.369576 6.888823 6.580777 7.968753 24 H 8.741145 9.604587 9.297707 8.999298 10.374748 25 C 10.169631 10.806974 11.025902 10.887735 12.059258 26 H 10.634854 11.199151 11.568446 11.518357 12.580781 27 H 10.568133 11.173780 11.447020 11.242505 12.467698 28 H 10.639763 11.364950 11.378881 11.201324 12.437722 29 H 8.726525 9.119974 9.848399 9.919254 10.784609 30 H 6.404328 6.726023 7.618076 7.798961 8.497618 16 17 18 19 20 16 H 0.000000 17 H 2.419821 0.000000 18 H 4.741508 2.418310 0.000000 19 C 9.035050 7.078472 5.071689 0.000000 20 C 9.451339 7.301376 5.046012 1.395395 0.000000 21 C 8.604321 6.334765 3.978008 2.383490 1.395302 22 C 7.230701 4.968134 2.660465 2.759393 2.426958 23 H 6.742565 4.380823 2.021468 3.840442 3.389803 24 H 9.136799 6.798603 4.404092 3.372457 2.148031 25 C 10.933898 8.754696 6.444570 2.530272 1.506455 26 H 11.457234 9.383402 7.127186 2.700164 2.158979 27 H 11.444096 9.220653 6.956919 3.049021 2.156104 28 H 11.210628 8.981592 6.593864 3.392039 2.159223 29 H 9.853373 8.007160 6.094783 1.084784 2.148166 30 H 7.683933 6.092968 4.676120 2.124477 3.389990 21 22 23 24 25 21 C 0.000000 22 C 1.387524 0.000000 23 H 2.124339 1.081780 0.000000 24 H 1.084810 2.136784 2.425850 0.000000 25 C 2.530444 3.811289 4.654070 2.734599 0.000000 26 H 3.388371 4.554336 5.476842 3.714029 1.091574 27 H 3.057886 4.301174 5.097033 3.169240 1.094789 28 H 2.696195 4.065121 4.733495 2.496582 1.091516 29 H 3.372449 3.844032 4.925201 4.278056 2.734536 30 H 3.840421 3.379346 4.294755 4.925205 4.654417 26 27 28 29 30 26 H 0.000000 27 H 1.761246 0.000000 28 H 1.767804 1.761583 0.000000 29 H 2.502234 3.158413 3.718226 0.000000 30 H 4.732948 5.098093 5.476818 2.425996 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2374548 0.2022069 0.1863921 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.7180688753 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 6.75D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000003 0.000157 -0.000033 Rot= 1.000000 -0.000023 0.000002 -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) = -655.457223962 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0043 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 0.001331863 -0.000185098 -0.002431239 2 6 -0.001373727 -0.000098067 0.002469650 3 6 -0.001214589 0.001037953 0.002323178 4 6 0.001251591 -0.000755973 -0.002358413 5 6 0.000000102 -0.000000349 -0.000000149 6 6 -0.000000800 -0.000000076 -0.000000661 7 6 0.000000000 0.000000596 -0.000000827 8 6 0.000002720 -0.000002605 0.000001657 9 1 0.000000328 0.000000825 0.000000872 10 1 -0.000000674 0.000000001 0.000000438 11 6 0.000000078 0.000000799 0.000000176 12 8 0.000000014 -0.000000772 0.000000525 13 6 -0.000000954 -0.000000635 -0.000000601 14 1 0.000000078 0.000000556 -0.000000233 15 1 -0.000000353 -0.000000170 -0.000000322 16 1 0.000000215 0.000000373 -0.000000477 17 1 0.000000272 0.000000041 -0.000000487 18 1 -0.000001235 0.000000579 -0.000002151 19 6 0.000000402 -0.000000099 0.000000959 20 6 0.000000799 0.000000851 -0.000002086 21 6 0.000000111 -0.000000163 0.000002046 22 6 0.000001325 0.000000530 -0.000003689 23 1 0.000001362 0.000000433 0.000000950 24 1 -0.000000346 0.000000070 0.000000068 25 6 0.000001102 -0.000001194 -0.000000333 26 1 0.000000210 0.000000446 0.000000907 27 1 -0.000000319 0.000000608 0.000000437 28 1 -0.000000560 0.000000152 0.000000083 29 1 0.000000439 0.000000211 0.000000636 30 1 0.000000547 0.000000178 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002469650 RMS 0.000590337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002585817 RMS 0.000328822 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 15 out of 31 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= -7.67D-09 DEPred=-8.11D-09 R= 9.46D-01 Trust test= 9.46D-01 RLast= 4.43D-03 DXMaxT set to 9.93D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00003 0.00138 0.00422 0.01201 0.01602 Eigenvalues --- 0.01683 0.01779 0.01862 0.01939 0.02070 Eigenvalues --- 0.02146 0.02162 0.02192 0.02217 0.02263 Eigenvalues --- 0.02364 0.02451 0.02475 0.02554 0.02627 Eigenvalues --- 0.02690 0.03560 0.06730 0.06783 0.07028 Eigenvalues --- 0.07138 0.12625 0.13065 0.13773 0.14490 Eigenvalues --- 0.14594 0.14919 0.15613 0.15906 0.15945 Eigenvalues --- 0.15993 0.16011 0.16025 0.16044 0.16171 Eigenvalues --- 0.18188 0.20030 0.20398 0.20981 0.22064 Eigenvalues --- 0.22453 0.22970 0.23224 0.24008 0.25453 Eigenvalues --- 0.27275 0.29097 0.31129 0.31458 0.32058 Eigenvalues --- 0.32394 0.33624 0.34159 0.34219 0.34468 Eigenvalues --- 0.34480 0.34605 0.35054 0.35106 0.35360 Eigenvalues --- 0.35410 0.35587 0.35673 0.35879 0.36042 Eigenvalues --- 0.36544 0.41084 0.42213 0.42622 0.43685 Eigenvalues --- 0.45381 0.45711 0.46330 0.47048 0.47918 Eigenvalues --- 0.48595 0.50528 0.892751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.46D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41348 0.41251 0.40636 0.40613 0.40539 D61 A39 A38 A49 A51 1 0.40515 -0.00731 0.00716 0.00556 -0.00551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.69985713D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.30131 -1.41828 0.11919 -0.00222 Iteration 1 RMS(Cart)= 0.00060057 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64957 -0.00001 -0.00001 -0.00001 -0.00002 2.64955 R2 2.62179 -0.00000 0.00001 0.00001 0.00002 2.62181 R3 2.04428 -0.00000 0.00001 -0.00001 0.00000 2.04428 R4 2.80716 -0.00000 -0.00002 0.00001 -0.00000 2.80716 R5 2.64943 -0.00001 0.00001 0.00001 0.00002 2.64945 R6 2.65052 -0.00001 -0.00002 0.00002 -0.00000 2.65052 R7 2.65669 -0.00001 0.00001 -0.00001 0.00000 2.65669 R8 2.62038 -0.00000 0.00002 -0.00003 -0.00000 2.62037 R9 2.04373 0.00000 -0.00001 0.00001 0.00000 2.04373 R10 2.64032 0.00001 -0.00002 0.00002 0.00000 2.64032 R11 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R12 2.64275 0.00001 0.00002 -0.00002 -0.00000 2.64275 R13 2.82408 -0.00000 0.00002 -0.00002 -0.00000 2.82408 R14 2.61285 -0.00000 -0.00002 0.00001 -0.00000 2.61285 R15 2.04561 0.00000 -0.00000 0.00000 -0.00000 2.04561 R16 2.04370 -0.00000 0.00001 -0.00002 -0.00000 2.04370 R17 2.29967 0.00000 0.00000 -0.00000 0.00000 2.29967 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86573 R19 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R22 2.63691 0.00001 -0.00001 -0.00001 -0.00002 2.63689 R23 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R24 2.63674 0.00001 0.00000 0.00001 0.00002 2.63676 R25 2.84679 -0.00000 0.00001 -0.00001 -0.00000 2.84679 R26 2.62204 -0.00000 -0.00000 -0.00002 -0.00002 2.62202 R27 2.04999 0.00000 0.00000 0.00000 0.00000 2.05000 R28 2.04427 0.00000 -0.00001 0.00001 0.00000 2.04427 R29 2.06278 -0.00000 -0.00002 0.00000 -0.00002 2.06276 R30 2.06885 0.00000 0.00001 -0.00001 0.00000 2.06885 R31 2.06267 0.00000 0.00001 0.00000 0.00001 2.06268 A1 2.12208 -0.00002 -0.00001 0.00000 -0.00001 2.12207 A2 2.09768 0.00001 -0.00003 0.00003 0.00000 2.09768 A3 2.06291 0.00001 0.00004 -0.00003 0.00001 2.06291 A4 2.12277 0.00001 -0.00014 0.00015 0.00001 2.12279 A5 2.03656 0.00003 0.00002 -0.00001 0.00001 2.03657 A6 2.12310 -0.00001 0.00012 -0.00015 -0.00002 2.12307 A7 2.12156 -0.00001 0.00014 -0.00016 -0.00002 2.12154 A8 2.12016 0.00001 -0.00016 0.00017 0.00002 2.12018 A9 2.04068 0.00004 0.00002 -0.00001 0.00001 2.04069 A10 2.12177 -0.00002 -0.00002 0.00002 -0.00000 2.12177 A11 2.09678 0.00001 0.00003 -0.00004 -0.00001 2.09677 A12 2.06423 0.00001 -0.00001 0.00002 0.00001 2.06424 A13 2.11076 -0.00000 0.00001 -0.00001 -0.00000 2.11075 A14 2.07112 0.00000 -0.00001 0.00002 0.00000 2.07112 A15 2.10130 0.00000 0.00001 -0.00001 -0.00000 2.10130 A16 2.05920 0.00001 0.00000 0.00000 0.00000 2.05921 A17 2.14749 -0.00000 0.00000 -0.00001 -0.00001 2.14748 A18 2.07649 -0.00000 -0.00001 0.00001 0.00000 2.07649 A19 2.11138 -0.00000 -0.00000 0.00000 -0.00000 2.11138 A20 2.06603 0.00000 -0.00000 0.00001 0.00001 2.06603 A21 2.10574 -0.00000 0.00001 -0.00001 -0.00000 2.10573 A22 2.12249 -0.00002 -0.00001 0.00000 -0.00000 2.12249 A23 2.09541 0.00001 -0.00006 0.00006 0.00000 2.09541 A24 2.06504 0.00001 0.00007 -0.00006 0.00000 2.06504 A25 2.10676 0.00000 0.00001 -0.00000 0.00000 2.10677 A26 2.07594 -0.00000 0.00001 -0.00002 -0.00001 2.07593 A27 2.10048 0.00000 -0.00002 0.00002 0.00000 2.10048 A28 1.93665 0.00000 0.00000 -0.00000 0.00000 1.93665 A29 1.89718 -0.00000 0.00001 -0.00002 -0.00001 1.89718 A30 1.93639 0.00000 -0.00000 0.00001 0.00000 1.93640 A31 1.90936 0.00000 -0.00001 0.00001 0.00000 1.90936 A32 1.87482 -0.00000 -0.00000 0.00000 -0.00000 1.87482 A33 1.90920 0.00000 -0.00000 0.00000 0.00000 1.90920 A34 2.11901 -0.00000 0.00000 -0.00000 0.00000 2.11901 A35 2.07851 0.00000 0.00000 -0.00000 -0.00000 2.07850 A36 2.08566 -0.00000 -0.00000 0.00000 -0.00000 2.08566 A37 2.04758 0.00001 0.00000 0.00000 0.00000 2.04758 A38 2.11752 -0.00000 0.00002 0.00001 0.00004 2.11756 A39 2.11788 -0.00000 -0.00003 -0.00001 -0.00004 2.11784 A40 2.11903 -0.00000 0.00000 -0.00001 -0.00001 2.11903 A41 2.08554 0.00000 0.00002 -0.00002 0.00000 2.08554 A42 2.07859 0.00000 -0.00002 0.00002 0.00000 2.07859 A43 2.12203 -0.00002 -0.00001 0.00001 -0.00000 2.12203 A44 2.09846 0.00000 0.00002 -0.00003 -0.00001 2.09845 A45 2.06251 0.00001 -0.00000 0.00001 0.00001 2.06252 A46 1.94437 -0.00000 0.00001 -0.00000 0.00000 1.94438 A47 1.93691 -0.00000 -0.00000 -0.00000 -0.00000 1.93690 A48 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A49 1.87324 0.00000 0.00002 0.00001 0.00003 1.87327 A50 1.88753 0.00000 0.00001 -0.00001 0.00000 1.88753 A51 1.87383 -0.00000 -0.00004 0.00000 -0.00003 1.87380 D1 3.11383 0.00052 0.00004 -0.00006 -0.00002 3.11381 D2 0.01339 -0.00045 0.00007 -0.00008 -0.00000 0.01339 D3 -0.06291 0.00058 0.00002 -0.00006 -0.00004 -0.06294 D4 3.11984 -0.00039 0.00005 -0.00007 -0.00002 3.11982 D5 -0.00974 0.00019 -0.00007 0.00006 -0.00001 -0.00975 D6 3.12642 0.00013 -0.00005 0.00005 -0.00000 3.12642 D7 -3.11686 0.00013 -0.00005 0.00006 0.00001 -3.11686 D8 0.01930 0.00007 -0.00003 0.00004 0.00002 0.01931 D9 2.93215 -0.00259 0.00000 0.00000 0.00000 2.93215 D10 -0.25320 -0.00157 -0.00002 0.00002 0.00000 -0.25320 D11 -0.25263 -0.00157 -0.00003 0.00001 -0.00002 -0.25265 D12 2.84520 -0.00055 -0.00006 0.00004 -0.00002 2.84518 D13 -0.01253 0.00045 -0.00002 0.00004 0.00002 -0.01251 D14 3.10774 0.00038 0.00001 -0.00004 -0.00002 3.10772 D15 -3.11297 -0.00052 0.00002 0.00002 0.00004 -3.11293 D16 0.00731 -0.00059 0.00005 -0.00006 -0.00000 0.00730 D17 3.11366 0.00053 0.00001 0.00001 0.00002 3.11367 D18 -0.05905 0.00058 0.00003 -0.00004 -0.00001 -0.05906 D19 0.01392 -0.00045 0.00004 -0.00002 0.00002 0.01394 D20 3.12440 -0.00039 0.00006 -0.00007 -0.00001 3.12439 D21 -3.11468 -0.00052 0.00001 -0.00003 -0.00001 -3.11469 D22 0.00282 -0.00058 0.00001 -0.00003 -0.00002 0.00280 D23 -0.01491 0.00045 -0.00001 -0.00000 -0.00001 -0.01492 D24 3.10259 0.00039 -0.00001 -0.00000 -0.00002 3.10258 D25 -0.00563 0.00019 -0.00001 -0.00000 -0.00001 -0.00564 D26 3.13200 0.00013 0.00001 -0.00002 -0.00001 3.13199 D27 -3.11667 0.00013 -0.00003 0.00005 0.00002 -3.11665 D28 0.02096 0.00007 -0.00002 0.00003 0.00001 0.02097 D29 -0.00229 0.00008 -0.00005 0.00005 0.00000 -0.00228 D30 -3.14109 -0.00001 -0.00001 0.00002 0.00001 -3.14108 D31 -3.13985 0.00014 -0.00007 0.00007 0.00001 -3.13984 D32 0.00454 0.00005 -0.00003 0.00004 0.00001 0.00455 D33 0.00131 -0.00008 0.00008 -0.00008 0.00000 0.00131 D34 -3.13005 -0.00014 0.00005 -0.00004 0.00001 -3.13004 D35 3.14023 0.00001 0.00005 -0.00005 -0.00000 3.14023 D36 0.00886 -0.00006 0.00001 -0.00000 0.00000 0.00887 D37 -3.14104 0.00005 -0.00002 0.00001 -0.00000 -3.14104 D38 0.00053 0.00005 -0.00001 0.00001 -0.00000 0.00053 D39 0.00337 -0.00005 0.00002 -0.00002 0.00000 0.00337 D40 -3.13824 -0.00005 0.00003 -0.00002 0.00000 -3.13824 D41 0.00760 -0.00019 -0.00006 0.00006 -0.00000 0.00760 D42 -3.11031 -0.00013 -0.00005 0.00006 0.00001 -3.11030 D43 3.13873 -0.00013 -0.00002 0.00001 -0.00001 3.13873 D44 0.02082 -0.00007 -0.00001 0.00001 0.00000 0.02082 D45 1.04048 0.00000 -0.00002 0.00003 0.00001 1.04049 D46 3.14086 0.00000 -0.00002 0.00003 0.00001 3.14087 D47 -1.04231 0.00000 -0.00001 0.00002 0.00001 -1.04231 D48 -2.10114 0.00000 -0.00002 0.00003 0.00001 -2.10113 D49 -0.00075 -0.00000 -0.00002 0.00002 0.00001 -0.00075 D50 2.09926 0.00000 -0.00001 0.00002 0.00001 2.09927 D51 0.00440 0.00008 0.00001 -0.00001 -0.00000 0.00440 D52 -3.11567 -0.00000 0.00012 -0.00008 0.00003 -3.11563 D53 -3.13174 0.00014 -0.00001 0.00000 -0.00001 -3.13175 D54 0.03138 0.00006 0.00010 -0.00007 0.00003 0.03140 D55 -0.00355 -0.00008 0.00005 -0.00002 0.00002 -0.00352 D56 -3.13737 -0.00014 0.00004 -0.00001 0.00002 -3.13735 D57 3.11652 0.00000 -0.00006 0.00005 -0.00001 3.11651 D58 -0.01731 -0.00006 -0.00007 0.00006 -0.00001 -0.01732 D59 -0.53749 0.00004 0.00216 0.00008 0.00224 -0.53525 D60 1.54873 0.00004 0.00219 0.00009 0.00228 1.55101 D61 -2.64721 0.00004 0.00214 0.00009 0.00223 -2.64498 D62 2.62649 -0.00004 0.00227 0.00001 0.00228 2.62877 D63 -1.57047 -0.00004 0.00230 0.00001 0.00231 -1.56816 D64 0.51677 -0.00004 0.00225 0.00002 0.00227 0.51904 D65 0.00800 -0.00020 -0.00004 0.00001 -0.00003 0.00796 D66 -3.11270 -0.00013 -0.00008 0.00008 0.00001 -3.11269 D67 -3.14133 -0.00013 -0.00003 -0.00000 -0.00003 -3.14137 D68 0.02116 -0.00007 -0.00007 0.00007 0.00001 0.02117 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004331 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-3.930135D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680528 -1.242978 0.958966 2 6 0 0.061100 -0.096729 1.278230 3 6 0 1.358825 -0.183437 1.995899 4 6 0 2.216477 0.921691 2.097875 5 6 0 3.412716 0.850281 2.795507 6 6 0 3.804379 -0.330928 3.430730 7 6 0 2.952393 -1.436496 3.343564 8 6 0 1.759539 -1.362517 2.648310 9 1 0 1.119637 -2.234234 2.633195 10 1 0 3.244461 -2.351655 3.842532 11 6 0 5.081999 -0.460046 4.195163 12 8 0 5.381630 -1.510305 4.731916 13 6 0 6.003247 0.740563 4.292926 14 1 0 5.496763 1.584410 4.768629 15 1 0 6.875227 0.464069 4.881576 16 1 0 6.324291 1.068627 3.300834 17 1 0 4.043214 1.729351 2.836599 18 1 0 1.966838 1.850236 1.602778 19 6 0 -1.907908 -1.159088 0.317575 20 6 0 -2.464913 0.072607 -0.028503 21 6 0 -1.735179 1.217996 0.291604 22 6 0 -0.506978 1.137432 0.932089 23 1 0 0.001327 2.059658 1.179833 24 1 0 -2.137003 2.194295 0.042215 25 6 0 -3.812811 0.163085 -0.695130 26 1 0 -4.008827 -0.711792 -1.317772 27 1 0 -4.614562 0.220628 0.048140 28 1 0 -3.887626 1.051842 -1.324364 29 1 0 -2.440833 -2.072817 0.077070 30 1 0 -0.286588 -2.225432 1.182263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402080 0.000000 3 C 2.521273 1.485483 0.000000 4 C 3.791509 2.520843 1.402596 0.000000 5 C 4.950683 3.798985 2.434423 1.386642 0.000000 6 C 5.201523 4.324378 2.839230 2.422187 1.397199 7 C 4.349928 3.797388 2.434300 2.766652 2.396166 8 C 2.970202 2.522704 1.405860 2.393612 2.766069 9 H 2.650703 2.743239 2.160815 3.383710 3.846919 10 H 4.994963 4.668418 3.415676 3.849075 3.372976 11 C 6.655274 5.818069 4.333048 3.810385 2.542145 12 O 7.145374 6.498784 5.042750 4.782361 3.632998 13 C 7.728038 6.715546 5.263151 4.380717 2.994187 14 H 7.788875 6.674994 5.285437 4.281635 2.962332 15 H 8.682760 7.728579 6.259160 5.446317 4.060767 16 H 7.739209 6.684052 5.284541 4.282854 2.963158 17 H 5.888462 4.649765 3.401688 2.129553 1.082580 18 H 4.122015 2.743691 2.158715 1.081497 2.124400 19 C 1.387401 2.434842 3.800028 4.950723 6.203769 20 C 2.426909 2.849029 4.334136 5.211319 6.567064 21 C 2.759357 2.434862 3.800197 4.354997 5.736337 22 C 2.386880 1.402027 2.521430 2.970321 4.349573 23 H 3.379513 2.159458 2.745950 2.654178 3.963656 24 H 3.844034 3.407078 4.657393 4.979764 6.339272 25 C 3.811069 4.355323 5.840165 6.687950 8.053882 26 H 4.067342 4.866398 6.330187 7.286242 8.627771 27 H 4.295157 4.845168 6.295903 7.166310 8.507742 28 H 4.556893 4.866739 6.330507 6.999195 8.385044 29 H 2.136597 3.406960 4.657152 5.894173 7.085085 30 H 1.081789 2.159044 2.745747 4.124083 5.074191 6 7 8 9 10 6 C 0.000000 7 C 1.398484 0.000000 8 C 2.420274 1.382661 0.000000 9 H 3.386218 2.121321 1.081477 0.000000 10 H 2.136920 1.082492 2.146987 2.447685 0.000000 11 C 1.494437 2.492769 3.774381 4.613871 2.660654 12 O 2.360453 2.798957 4.181244 4.805548 2.462999 13 C 2.593549 3.866340 5.013658 5.954307 4.168401 14 H 2.884902 4.198869 5.210276 6.188809 4.628513 15 H 3.488135 4.622365 5.873173 6.742616 4.710666 16 H 2.885409 4.200853 5.212793 6.200247 4.634342 17 H 2.157495 3.386664 3.848412 4.929369 4.278378 18 H 3.387543 3.847631 3.384951 4.296790 4.929981 19 C 6.558033 5.732023 4.350158 3.960311 6.355662 20 C 7.171691 6.557090 5.202971 5.025450 7.311560 21 C 6.552861 6.191456 4.942284 5.054791 7.081547 22 C 5.194910 4.940402 3.785798 4.111906 5.892173 23 H 5.024405 5.060990 4.118133 4.669088 6.088314 24 H 7.291009 7.069901 5.884359 6.077067 8.004263 25 C 8.676886 8.039757 6.675113 6.415133 8.758960 26 H 9.150930 8.409033 7.030455 6.650497 9.051413 27 H 9.089813 8.418117 7.063739 6.752029 9.098258 28 H 9.148219 8.646805 7.314489 7.178666 9.441783 29 H 7.299581 6.337332 4.975834 4.385975 6.824883 30 H 5.037931 3.972989 2.660930 2.020581 4.422812 11 12 13 14 15 11 C 0.000000 12 O 1.216933 0.000000 13 C 1.516482 2.376032 0.000000 14 H 2.163491 3.097074 1.093114 0.000000 15 H 2.130919 2.480198 1.087799 1.779912 0.000000 16 H 2.163321 3.096369 1.093134 1.762174 1.779822 17 H 2.778170 3.984841 2.634448 2.422097 3.715261 18 H 4.664986 5.722373 4.976030 4.749068 6.063354 19 C 8.023911 8.529192 9.055300 9.064646 10.030364 20 C 8.664812 9.313186 9.530511 9.417341 10.559372 21 C 8.032903 8.820940 8.724778 8.513460 9.786488 22 C 6.666053 7.491656 7.337286 7.138889 8.399335 23 H 6.422955 7.369504 6.888716 6.580664 7.968646 24 H 8.741081 9.604541 9.297610 8.999185 10.374652 25 C 10.169607 10.806980 11.025841 10.887653 12.059204 26 H 10.634799 11.198975 11.568530 11.518379 12.580827 27 H 10.568085 11.173977 11.446677 11.241967 12.467423 28 H 10.639792 11.364957 11.378937 11.201560 12.437773 29 H 8.726553 9.120030 9.848403 9.919247 10.784621 30 H 6.404364 6.726079 7.618095 7.798978 8.497642 16 17 18 19 20 16 H 0.000000 17 H 2.419790 0.000000 18 H 4.741488 2.418319 0.000000 19 C 9.035024 7.078447 5.071630 0.000000 20 C 9.451278 7.301324 5.045935 1.395385 0.000000 21 C 8.604234 6.334691 3.977918 2.383493 1.395312 22 C 7.230624 4.968076 2.660390 2.759391 2.426953 23 H 6.742453 4.380734 2.021379 3.840441 3.389806 24 H 9.136697 6.798518 4.404003 3.372460 2.148042 25 C 10.933827 8.754623 6.444470 2.530290 1.506455 26 H 11.457519 9.383674 7.127564 2.699684 2.158974 27 H 11.443672 9.220024 6.956101 3.049949 2.156102 28 H 11.210531 8.981696 6.593963 3.391675 2.159229 29 H 9.853361 8.007144 6.094727 1.084782 2.148155 30 H 7.683937 6.092973 4.676091 2.124489 3.389991 21 22 23 24 25 21 C 0.000000 22 C 1.387512 0.000000 23 H 2.124335 1.081781 0.000000 24 H 1.084812 2.136777 2.425852 0.000000 25 C 2.530421 3.811263 4.654043 2.734560 0.000000 26 H 3.388753 4.554608 5.477253 3.714650 1.091566 27 H 3.056937 4.300482 5.095998 3.167601 1.094790 28 H 2.696662 4.065426 4.733989 2.497482 1.091522 29 H 3.372450 3.844028 4.925198 4.278057 2.734570 30 H 3.840428 3.379351 4.294752 4.925214 4.654446 26 27 28 29 30 26 H 0.000000 27 H 1.761260 0.000000 28 H 1.767806 1.761567 0.000000 29 H 2.501315 3.160035 3.717623 0.000000 30 H 4.732478 5.099099 5.476421 2.426009 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2374445 0.2022079 0.1863930 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.7192421808 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 6.75D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000010 0.000103 -0.000013 Rot= 1.000000 -0.000027 -0.000000 -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) = -655.457223963 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0043 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 0.001333340 -0.000184203 -0.002432324 2 6 -0.001373305 -0.000097432 0.002471341 3 6 -0.001214463 0.001038649 0.002321943 4 6 0.001253641 -0.000756575 -0.002360057 5 6 0.000000571 -0.000000171 0.000000522 6 6 0.000000261 0.000000675 -0.000000069 7 6 -0.000001182 -0.000000011 -0.000000642 8 6 0.000001276 -0.000001238 0.000000772 9 1 -0.000000204 0.000000216 0.000000210 10 1 -0.000000022 0.000000115 0.000000458 11 6 0.000000184 0.000000891 -0.000000111 12 8 -0.000000123 -0.000000270 0.000000309 13 6 -0.000000277 -0.000000723 -0.000000146 14 1 0.000000210 0.000000225 -0.000000260 15 1 0.000000140 0.000000183 -0.000000142 16 1 0.000000102 0.000000058 -0.000000216 17 1 0.000000087 -0.000000062 -0.000000292 18 1 0.000000126 -0.000000074 -0.000000651 19 6 -0.000000342 -0.000000073 0.000000106 20 6 -0.000001195 0.000000446 -0.000000078 21 6 0.000001178 -0.000000165 0.000000230 22 6 -0.000000648 0.000000607 -0.000000678 23 1 0.000000129 -0.000000091 -0.000000239 24 1 0.000000094 -0.000000022 -0.000000399 25 6 0.000000879 -0.000001130 -0.000000088 26 1 -0.000000178 -0.000000017 0.000000181 27 1 0.000000002 0.000000374 0.000000195 28 1 -0.000000341 0.000000043 0.000000013 29 1 -0.000000080 -0.000000035 0.000000204 30 1 0.000000139 -0.000000189 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471341 RMS 0.000590574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002586214 RMS 0.000328870 Search for a local minimum. Step number 6 out of a maximum of 160 on scan point 15 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.73D-09 DEPred=-3.93D-10 R= 4.41D+00 Trust test= 4.41D+00 RLast= 5.56D-03 DXMaxT set to 9.93D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00003 0.00138 0.00422 0.01188 0.01602 Eigenvalues --- 0.01683 0.01780 0.01887 0.01931 0.02072 Eigenvalues --- 0.02146 0.02162 0.02192 0.02218 0.02272 Eigenvalues --- 0.02357 0.02448 0.02471 0.02555 0.02632 Eigenvalues --- 0.02688 0.03560 0.06708 0.06779 0.07024 Eigenvalues --- 0.07139 0.12615 0.13033 0.13805 0.14491 Eigenvalues --- 0.14592 0.14919 0.15612 0.15865 0.15941 Eigenvalues --- 0.15993 0.16013 0.16026 0.16050 0.16176 Eigenvalues --- 0.18180 0.20061 0.20404 0.20987 0.22058 Eigenvalues --- 0.22550 0.22971 0.23222 0.24010 0.25448 Eigenvalues --- 0.27393 0.29083 0.31123 0.31434 0.31995 Eigenvalues --- 0.32151 0.33849 0.34138 0.34217 0.34462 Eigenvalues --- 0.34483 0.34605 0.35029 0.35105 0.35360 Eigenvalues --- 0.35410 0.35587 0.35675 0.35864 0.36041 Eigenvalues --- 0.36570 0.40997 0.42185 0.42624 0.43726 Eigenvalues --- 0.45375 0.45718 0.46183 0.47127 0.47918 Eigenvalues --- 0.48685 0.50464 0.892491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.31D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41352 0.41280 0.40638 0.40572 0.40566 D61 A39 A38 A51 A49 1 0.40499 -0.00699 0.00697 -0.00583 0.00561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.62577329D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.14339 -0.14339 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008745 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64955 -0.00001 -0.00000 -0.00000 -0.00000 2.64954 R2 2.62181 0.00000 0.00000 0.00000 0.00000 2.62181 R3 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R4 2.80716 0.00000 -0.00000 0.00000 0.00000 2.80716 R5 2.64945 -0.00001 0.00000 0.00000 0.00000 2.64945 R6 2.65052 -0.00001 -0.00000 -0.00000 -0.00000 2.65052 R7 2.65669 -0.00001 0.00000 0.00000 0.00000 2.65669 R8 2.62037 0.00000 -0.00000 0.00000 0.00000 2.62038 R9 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R10 2.64032 0.00001 0.00000 -0.00000 -0.00000 2.64032 R11 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R12 2.64275 0.00001 -0.00000 0.00000 0.00000 2.64275 R13 2.82408 -0.00000 -0.00000 0.00000 -0.00000 2.82408 R14 2.61285 -0.00000 -0.00000 -0.00000 -0.00000 2.61285 R15 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R16 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R17 2.29967 0.00000 0.00000 0.00000 0.00000 2.29967 R18 2.86573 -0.00000 -0.00000 -0.00000 -0.00000 2.86573 R19 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R22 2.63689 0.00001 -0.00000 -0.00000 -0.00000 2.63689 R23 2.04994 -0.00000 -0.00000 0.00000 -0.00000 2.04994 R24 2.63676 0.00001 0.00000 0.00000 0.00000 2.63676 R25 2.84679 -0.00000 -0.00000 -0.00000 -0.00000 2.84679 R26 2.62202 -0.00000 -0.00000 -0.00000 -0.00000 2.62201 R27 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R28 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R29 2.06276 -0.00000 -0.00000 0.00000 -0.00000 2.06276 R30 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R31 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 A1 2.12207 -0.00002 -0.00000 0.00000 0.00000 2.12207 A2 2.09768 0.00001 0.00000 -0.00000 -0.00000 2.09768 A3 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 A4 2.12279 0.00000 0.00000 -0.00000 -0.00000 2.12279 A5 2.03657 0.00003 0.00000 -0.00000 -0.00000 2.03657 A6 2.12307 0.00000 -0.00000 0.00000 0.00000 2.12308 A7 2.12154 0.00000 -0.00000 0.00000 -0.00000 2.12154 A8 2.12018 0.00000 0.00000 -0.00000 0.00000 2.12018 A9 2.04069 0.00003 0.00000 -0.00000 0.00000 2.04069 A10 2.12177 -0.00002 -0.00000 0.00000 0.00000 2.12177 A11 2.09677 0.00001 -0.00000 0.00000 -0.00000 2.09677 A12 2.06424 0.00001 0.00000 -0.00000 -0.00000 2.06424 A13 2.11075 -0.00000 -0.00000 -0.00000 -0.00000 2.11075 A14 2.07112 0.00000 0.00000 -0.00000 -0.00000 2.07112 A15 2.10130 0.00000 -0.00000 0.00000 0.00000 2.10130 A16 2.05921 0.00001 0.00000 -0.00000 0.00000 2.05921 A17 2.14748 -0.00000 -0.00000 0.00000 0.00000 2.14749 A18 2.07649 -0.00000 0.00000 -0.00000 -0.00000 2.07649 A19 2.11138 -0.00000 -0.00000 0.00000 0.00000 2.11138 A20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 A21 2.10573 -0.00000 -0.00000 0.00000 0.00000 2.10573 A22 2.12249 -0.00002 -0.00000 -0.00000 -0.00000 2.12248 A23 2.09541 0.00000 0.00000 -0.00000 -0.00000 2.09541 A24 2.06504 0.00001 0.00000 0.00000 0.00000 2.06504 A25 2.10677 -0.00000 0.00000 -0.00000 -0.00000 2.10677 A26 2.07593 0.00000 -0.00000 0.00000 0.00000 2.07593 A27 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A28 1.93665 0.00000 0.00000 -0.00000 -0.00000 1.93665 A29 1.89718 0.00000 -0.00000 0.00000 0.00000 1.89718 A30 1.93640 0.00000 0.00000 0.00000 0.00000 1.93640 A31 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A32 1.87482 -0.00000 -0.00000 -0.00000 -0.00000 1.87481 A33 1.90920 -0.00000 0.00000 0.00000 0.00000 1.90920 A34 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A35 2.07850 0.00000 -0.00000 -0.00000 -0.00000 2.07850 A36 2.08566 -0.00000 -0.00000 0.00000 0.00000 2.08566 A37 2.04758 0.00001 0.00000 -0.00000 -0.00000 2.04758 A38 2.11756 -0.00000 0.00001 -0.00000 0.00000 2.11757 A39 2.11784 -0.00000 -0.00001 0.00000 -0.00000 2.11783 A40 2.11903 -0.00000 -0.00000 0.00000 0.00000 2.11903 A41 2.08554 0.00000 0.00000 -0.00000 -0.00000 2.08554 A42 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A43 2.12203 -0.00002 -0.00000 -0.00000 -0.00000 2.12203 A44 2.09845 0.00001 -0.00000 0.00000 -0.00000 2.09845 A45 2.06252 0.00001 0.00000 -0.00000 0.00000 2.06252 A46 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A47 1.93690 -0.00000 -0.00000 -0.00000 -0.00000 1.93690 A48 1.94478 0.00000 0.00000 0.00000 0.00000 1.94479 A49 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A50 1.88753 -0.00000 0.00000 0.00000 0.00000 1.88753 A51 1.87380 -0.00000 -0.00000 -0.00000 -0.00001 1.87379 D1 3.11381 0.00052 -0.00000 -0.00001 -0.00001 3.11380 D2 0.01339 -0.00045 -0.00000 -0.00001 -0.00001 0.01338 D3 -0.06294 0.00059 -0.00001 -0.00001 -0.00002 -0.06296 D4 3.11982 -0.00038 -0.00000 -0.00001 -0.00001 3.11980 D5 -0.00975 0.00020 -0.00000 0.00000 0.00000 -0.00975 D6 3.12642 0.00013 -0.00000 0.00000 0.00000 3.12642 D7 -3.11686 0.00013 0.00000 0.00001 0.00001 -3.11685 D8 0.01931 0.00007 0.00000 0.00000 0.00001 0.01932 D9 2.93215 -0.00259 0.00000 0.00000 -0.00000 2.93215 D10 -0.25320 -0.00157 0.00000 -0.00000 -0.00000 -0.25320 D11 -0.25265 -0.00157 -0.00000 0.00000 -0.00000 -0.25265 D12 2.84518 -0.00055 -0.00000 0.00000 -0.00000 2.84518 D13 -0.01251 0.00045 0.00000 0.00000 0.00001 -0.01250 D14 3.10772 0.00038 -0.00000 0.00001 0.00000 3.10772 D15 -3.11293 -0.00052 0.00001 0.00000 0.00001 -3.11292 D16 0.00730 -0.00059 -0.00000 0.00001 0.00001 0.00731 D17 3.11367 0.00052 0.00000 -0.00001 -0.00001 3.11367 D18 -0.05906 0.00059 -0.00000 -0.00001 -0.00001 -0.05907 D19 0.01394 -0.00045 0.00000 -0.00001 -0.00001 0.01393 D20 3.12439 -0.00039 -0.00000 -0.00001 -0.00001 3.12438 D21 -3.11469 -0.00052 -0.00000 0.00001 0.00001 -3.11469 D22 0.00280 -0.00058 -0.00000 0.00000 0.00000 0.00281 D23 -0.01492 0.00045 -0.00000 0.00001 0.00001 -0.01491 D24 3.10258 0.00039 -0.00000 0.00000 0.00000 3.10258 D25 -0.00564 0.00019 -0.00000 0.00000 0.00000 -0.00564 D26 3.13199 0.00013 -0.00000 0.00000 0.00000 3.13199 D27 -3.11665 0.00013 0.00000 0.00000 0.00001 -3.11665 D28 0.02097 0.00007 0.00000 0.00000 0.00000 0.02098 D29 -0.00228 0.00008 0.00000 0.00000 0.00000 -0.00228 D30 -3.14108 -0.00001 0.00000 0.00000 0.00000 -3.14108 D31 -3.13984 0.00014 0.00000 0.00000 0.00000 -3.13984 D32 0.00455 0.00005 0.00000 0.00000 0.00000 0.00455 D33 0.00131 -0.00008 0.00000 -0.00000 -0.00000 0.00131 D34 -3.13004 -0.00014 0.00000 -0.00000 0.00000 -3.13004 D35 3.14023 0.00001 -0.00000 -0.00000 -0.00000 3.14022 D36 0.00887 -0.00006 0.00000 -0.00000 0.00000 0.00887 D37 -3.14104 0.00005 -0.00000 -0.00001 -0.00001 -3.14106 D38 0.00053 0.00005 -0.00000 -0.00001 -0.00001 0.00051 D39 0.00337 -0.00005 0.00000 -0.00001 -0.00001 0.00336 D40 -3.13824 -0.00005 0.00000 -0.00001 -0.00001 -3.13825 D41 0.00760 -0.00019 -0.00000 -0.00000 -0.00000 0.00760 D42 -3.11030 -0.00013 0.00000 0.00000 0.00000 -3.11030 D43 3.13873 -0.00013 -0.00000 -0.00001 -0.00001 3.13872 D44 0.02082 -0.00007 0.00000 -0.00000 -0.00000 0.02082 D45 1.04049 0.00000 0.00000 0.00002 0.00002 1.04051 D46 3.14087 0.00000 0.00000 0.00002 0.00002 3.14089 D47 -1.04231 0.00000 0.00000 0.00002 0.00002 -1.04228 D48 -2.10113 -0.00000 0.00000 0.00002 0.00002 -2.10111 D49 -0.00075 0.00000 0.00000 0.00002 0.00002 -0.00073 D50 2.09927 0.00000 0.00000 0.00002 0.00002 2.09929 D51 0.00440 0.00008 -0.00000 0.00001 0.00001 0.00441 D52 -3.11563 -0.00000 0.00000 0.00000 0.00001 -3.11563 D53 -3.13175 0.00014 -0.00000 0.00001 0.00001 -3.13174 D54 0.03140 0.00006 0.00000 0.00000 0.00001 0.03141 D55 -0.00352 -0.00008 0.00000 -0.00001 -0.00001 -0.00353 D56 -3.13735 -0.00014 0.00000 -0.00001 -0.00001 -3.13736 D57 3.11651 0.00000 -0.00000 -0.00001 -0.00001 3.11650 D58 -0.01732 -0.00006 -0.00000 -0.00001 -0.00001 -0.01732 D59 -0.53525 0.00004 0.00032 0.00000 0.00033 -0.53493 D60 1.55101 0.00004 0.00033 0.00000 0.00033 1.55134 D61 -2.64498 0.00004 0.00032 0.00000 0.00032 -2.64466 D62 2.62877 -0.00004 0.00033 -0.00000 0.00032 2.62909 D63 -1.56816 -0.00004 0.00033 -0.00000 0.00033 -1.56783 D64 0.51904 -0.00004 0.00033 -0.00001 0.00032 0.51936 D65 0.00796 -0.00020 -0.00000 0.00001 0.00000 0.00797 D66 -3.11269 -0.00013 0.00000 0.00000 0.00001 -3.11268 D67 -3.14137 -0.00013 -0.00000 0.00001 0.00000 -3.14137 D68 0.02117 -0.00007 0.00000 0.00000 0.00000 0.02117 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.724912D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4021 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3874 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0818 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4855 -DE/DX = 0.0 ! ! R5 R(2,22) 1.402 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4026 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4059 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0815 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3985 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4944 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3827 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2169 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3954 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3953 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5065 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3875 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0818 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.5859 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.1883 -DE/DX = 0.0 ! ! A3 A(19,1,30) 118.1962 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6267 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.6867 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.6432 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5553 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4772 -DE/DX = 0.0 ! ! A9 A(4,3,8) 116.9227 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5682 -DE/DX = 0.0 ! ! A11 A(3,4,18) 120.1361 -DE/DX = 0.0 ! ! A12 A(5,4,18) 118.2725 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9373 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.6665 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3957 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.984 -DE/DX = 0.0 ! ! A17 A(5,6,11) 123.0418 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.9741 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.9729 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3749 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.6496 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.6095 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.0584 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.3182 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7089 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9422 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3488 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9621 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.7002 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9473 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3985 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4191 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3889 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.4105 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.0895 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4993 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.3177 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.3274 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.3431 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.4113 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4925 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.0947 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.5832 -DE/DX = 0.0 ! ! A44 A(2,22,23) 120.2324 -DE/DX = 0.0 ! ! A45 A(21,22,23) 118.1735 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4045 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9763 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4278 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3304 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1475 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3606 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 178.4083 -DE/DX = 0.0005 ! ! D2 D(19,1,2,22) 0.7671 -DE/DX = -0.0004 ! ! D3 D(30,1,2,3) -3.6064 -DE/DX = 0.0006 ! ! D4 D(30,1,2,22) 178.7524 -DE/DX = -0.0004 ! ! D5 D(2,1,19,20) -0.5586 -DE/DX = 0.0002 ! ! D6 D(2,1,19,29) 179.1307 -DE/DX = 0.0001 ! ! D7 D(30,1,19,20) -178.5827 -DE/DX = 0.0001 ! ! D8 D(30,1,19,29) 1.1066 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 167.9999 -DE/DX = -0.0026 ! ! D10 D(1,2,3,8) -14.5073 -DE/DX = -0.0016 ! ! D11 D(22,2,3,4) -14.4758 -DE/DX = -0.0016 ! ! D12 D(22,2,3,8) 163.0171 -DE/DX = -0.0006 ! ! D13 D(1,2,22,21) -0.7168 -DE/DX = 0.0004 ! ! D14 D(1,2,22,23) 178.0591 -DE/DX = 0.0004 ! ! D15 D(3,2,22,21) -178.3575 -DE/DX = -0.0005 ! ! D16 D(3,2,22,23) 0.4183 -DE/DX = -0.0006 ! ! D17 D(2,3,4,5) 178.4004 -DE/DX = 0.0005 ! ! D18 D(2,3,4,18) -3.3838 -DE/DX = 0.0006 ! ! D19 D(8,3,4,5) 0.7984 -DE/DX = -0.0004 ! ! D20 D(8,3,4,18) 179.0143 -DE/DX = -0.0004 ! ! D21 D(2,3,8,7) -178.4588 -DE/DX = -0.0005 ! ! D22 D(2,3,8,9) 0.1607 -DE/DX = -0.0006 ! ! D23 D(4,3,8,7) -0.8549 -DE/DX = 0.0004 ! ! D24 D(4,3,8,9) 177.7646 -DE/DX = 0.0004 ! ! D25 D(3,4,5,6) -0.3231 -DE/DX = 0.0002 ! ! D26 D(3,4,5,17) 179.4498 -DE/DX = 0.0001 ! ! D27 D(18,4,5,6) -178.5711 -DE/DX = 0.0001 ! ! D28 D(18,4,5,17) 1.2018 -DE/DX = 0.0001 ! ! D29 D(4,5,6,7) -0.1309 -DE/DX = 0.0001 ! ! D30 D(4,5,6,11) -179.9706 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.8998 -DE/DX = 0.0001 ! ! D32 D(17,5,6,11) 0.2604 -DE/DX = 0.0001 ! ! D33 D(5,6,7,8) 0.0753 -DE/DX = -0.0001 ! ! D34 D(5,6,7,10) -179.3383 -DE/DX = -0.0001 ! ! D35 D(11,6,7,8) 179.9217 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.5081 -DE/DX = -0.0001 ! ! D37 D(5,6,11,12) -179.9686 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0303 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.1932 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.808 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.4355 -DE/DX = -0.0002 ! ! D42 D(6,7,8,9) -178.2072 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) 179.8358 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) 1.1931 -DE/DX = -0.0001 ! ! D45 D(6,11,13,14) 59.6154 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9584 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.7197 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3857 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0428 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.2791 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.2521 -DE/DX = 0.0001 ! ! D52 D(1,19,20,25) -178.5127 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.436 -DE/DX = 0.0001 ! ! D54 D(29,19,20,25) 1.7992 -DE/DX = 0.0001 ! ! D55 D(19,20,21,22) -0.2018 -DE/DX = -0.0001 ! ! D56 D(19,20,21,24) -179.7568 -DE/DX = -0.0001 ! ! D57 D(25,20,21,22) 178.5628 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -0.9922 -DE/DX = -0.0001 ! ! D59 D(19,20,25,26) -30.6677 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 88.8663 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -151.546 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 150.6172 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.8488 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 29.7389 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.4562 -DE/DX = -0.0002 ! ! D66 D(20,21,22,23) -178.344 -DE/DX = -0.0001 ! ! D67 D(24,21,22,2) -179.987 -DE/DX = -0.0001 ! ! D68 D(24,21,22,23) 1.2128 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03907040 RMS(Int)= 0.01312459 Iteration 2 RMS(Cart)= 0.00199956 RMS(Int)= 0.01310875 Iteration 3 RMS(Cart)= 0.00001703 RMS(Int)= 0.01310874 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.01310874 Iteration 1 RMS(Cart)= 0.02407389 RMS(Int)= 0.00770167 Iteration 2 RMS(Cart)= 0.01415689 RMS(Int)= 0.00858332 Iteration 3 RMS(Cart)= 0.00831788 RMS(Int)= 0.00977302 Iteration 4 RMS(Cart)= 0.00488514 RMS(Int)= 0.01062834 Iteration 5 RMS(Cart)= 0.00286842 RMS(Int)= 0.01117148 Iteration 6 RMS(Cart)= 0.00168404 RMS(Int)= 0.01150231 Iteration 7 RMS(Cart)= 0.00098863 RMS(Int)= 0.01170026 Iteration 8 RMS(Cart)= 0.00058035 RMS(Int)= 0.01181768 Iteration 9 RMS(Cart)= 0.00034068 RMS(Int)= 0.01188702 Iteration 10 RMS(Cart)= 0.00019998 RMS(Int)= 0.01192786 Iteration 11 RMS(Cart)= 0.00011739 RMS(Int)= 0.01195187 Iteration 12 RMS(Cart)= 0.00006891 RMS(Int)= 0.01196599 Iteration 13 RMS(Cart)= 0.00004045 RMS(Int)= 0.01197428 Iteration 14 RMS(Cart)= 0.00002374 RMS(Int)= 0.01197915 Iteration 15 RMS(Cart)= 0.00001394 RMS(Int)= 0.01198201 Iteration 16 RMS(Cart)= 0.00000818 RMS(Int)= 0.01198368 Iteration 17 RMS(Cart)= 0.00000480 RMS(Int)= 0.01198467 Iteration 18 RMS(Cart)= 0.00000282 RMS(Int)= 0.01198525 Iteration 19 RMS(Cart)= 0.00000165 RMS(Int)= 0.01198559 Iteration 20 RMS(Cart)= 0.00000097 RMS(Int)= 0.01198579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697231 -1.247347 0.983129 2 6 0 0.114427 -0.119029 1.176944 3 6 0 1.416416 -0.209089 1.886437 4 6 0 2.227043 0.920338 2.079468 5 6 0 3.402881 0.857203 2.811829 6 6 0 3.813389 -0.336475 3.409516 7 6 0 2.996779 -1.460691 3.254990 8 6 0 1.824279 -1.393953 2.525134 9 1 0 1.206360 -2.279755 2.467265 10 1 0 3.297012 -2.384091 3.733560 11 6 0 5.069768 -0.457765 4.209706 12 8 0 5.384747 -1.519271 4.714723 13 6 0 5.949914 0.765082 4.384140 14 1 0 5.402740 1.573922 4.875627 15 1 0 6.811134 0.491474 4.989767 16 1 0 6.291776 1.141867 3.416457 17 1 0 4.000135 1.754615 2.913717 18 1 0 1.958298 1.864056 1.624486 19 6 0 -1.949940 -1.152803 0.394067 20 6 0 -2.473882 0.076378 -0.006340 21 6 0 -1.687502 1.207969 0.211617 22 6 0 -0.434017 1.115624 0.799607 23 1 0 0.114187 2.031398 0.977552 24 1 0 -2.065958 2.184143 -0.072688 25 6 0 -3.847823 0.181420 -0.615465 26 1 0 -4.107026 -0.721305 -1.172444 27 1 0 -4.610455 0.317377 0.158643 28 1 0 -3.918275 1.032548 -1.295464 29 1 0 -2.531527 -2.056471 0.242969 30 1 0 -0.337342 -2.229052 1.261299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403373 0.000000 3 C 2.522191 1.485486 0.000000 4 C 3.801605 2.521504 1.403561 0.000000 5 C 4.958245 3.799975 2.437083 1.386699 0.000000 6 C 5.202185 4.325966 2.842794 2.421797 1.396644 7 C 4.341955 3.798195 2.436594 2.764714 2.394565 8 C 2.959271 2.523221 1.406481 2.390979 2.764395 9 H 2.625296 2.743353 2.160820 3.381239 3.844988 10 H 4.981067 4.668580 3.417475 3.847091 3.371466 11 C 6.655262 5.819605 4.336635 3.810271 2.541990 12 O 7.140671 6.500218 5.046130 4.781983 3.632689 13 C 7.733129 6.717192 5.266890 4.381254 2.994666 14 H 7.766643 6.671776 5.291991 4.281440 2.961821 15 H 8.686322 7.730215 6.262941 5.446802 4.061202 16 H 7.776608 6.690659 5.285373 4.284701 2.965185 17 H 5.899508 4.650339 3.403974 2.129752 1.082793 18 H 4.140531 2.744591 2.158745 1.081589 2.123760 19 C 1.387521 2.437867 3.801331 4.958395 6.207930 20 C 2.426476 2.852663 4.335725 5.211675 6.564153 21 C 2.757616 2.437155 3.800971 4.346868 5.726792 22 C 2.384658 1.402691 2.521937 2.959295 4.340232 23 H 3.377662 2.159651 2.746207 2.629226 3.944466 24 H 3.842303 3.408850 4.657538 4.965767 6.323718 25 C 3.810920 4.359176 5.841594 6.686752 8.048337 26 H 4.068159 4.868575 6.334629 7.306870 8.646665 27 H 4.294353 4.853029 6.291710 7.127728 8.458390 28 H 4.556867 4.868430 6.334436 7.011967 8.396423 29 H 2.137092 3.409849 4.658333 5.905770 7.092655 30 H 1.081962 2.159493 2.747129 4.142962 5.091010 6 7 8 9 10 6 C 0.000000 7 C 1.398067 0.000000 8 C 2.420113 1.382715 0.000000 9 H 3.385376 2.120608 1.081581 0.000000 10 H 2.136442 1.082515 2.147000 2.446470 0.000000 11 C 1.494491 2.492915 3.774577 4.613206 2.660848 12 O 2.360453 2.799401 4.181738 4.805031 2.463581 13 C 2.593850 3.866529 5.013801 5.953717 4.168745 14 H 2.885331 4.198093 5.209461 6.185518 4.626475 15 H 3.488434 4.622737 5.873497 6.742123 4.711262 16 H 2.885817 4.201949 5.213767 6.202412 4.636975 17 H 2.157162 3.385466 3.846924 4.927539 4.277314 18 H 3.386743 3.845897 3.382861 4.294980 4.928194 19 C 6.555554 5.722736 4.341006 3.940863 6.340251 20 C 7.167168 6.551869 5.200425 5.021381 7.303696 21 C 6.547646 6.190828 4.945196 5.062272 7.081833 22 C 5.192367 4.943346 3.791481 4.123169 5.897175 23 H 5.020494 5.068603 4.129461 4.690215 6.101024 24 H 7.283267 7.070330 5.889431 6.089812 8.007355 25 C 8.669651 8.032778 6.672174 6.411347 8.748973 26 H 9.158353 8.403149 7.021746 6.626335 9.036233 27 H 9.053002 8.403505 7.066451 6.775704 9.088784 28 H 9.153670 8.645278 7.311758 7.168777 9.435299 29 H 7.296806 6.323717 4.961881 4.355359 6.801723 30 H 5.042346 3.959994 2.639560 1.959577 4.398255 11 12 13 14 15 11 C 0.000000 12 O 1.216984 0.000000 13 C 1.516719 2.376335 0.000000 14 H 2.163810 3.097428 1.093243 0.000000 15 H 2.131175 2.480590 1.087817 1.779970 0.000000 16 H 2.163646 3.096748 1.093273 1.762450 1.779901 17 H 2.778188 3.984860 2.634950 2.418479 3.715808 18 H 4.664275 5.721627 4.975584 4.745343 6.062930 19 C 8.019880 8.520564 9.055753 9.032237 10.028984 20 C 8.658349 9.305514 9.524231 9.387088 10.552010 21 C 8.026212 8.816604 8.714140 8.494613 9.776037 22 C 6.663031 7.491918 7.329826 7.133843 8.392808 23 H 6.418764 7.372415 6.874890 6.585823 7.957282 24 H 8.731390 9.599354 9.280693 8.979958 10.358395 25 C 10.159442 10.795536 11.015097 10.847307 12.046913 26 H 10.641924 11.197734 11.585638 11.501430 12.595630 27 H 10.522294 11.137110 11.383175 11.139700 12.402531 28 H 10.644850 11.365753 11.389056 11.191817 12.446570 29 H 8.721844 9.107830 9.851158 9.878962 10.784686 30 H 6.408386 6.721029 7.631944 7.776537 8.509022 16 17 18 19 20 16 H 0.000000 17 H 2.424835 0.000000 18 H 4.744654 2.417269 0.000000 19 C 9.073380 7.085556 5.088191 0.000000 20 C 9.470351 7.297678 5.049713 1.394893 0.000000 21 C 8.599084 6.320552 3.964657 2.382310 1.395133 22 C 7.216986 4.953734 2.638891 2.758304 2.427062 23 H 6.700904 4.350394 1.961446 3.839298 3.389432 24 H 9.116589 6.774998 4.379211 3.371429 2.147901 25 C 10.954009 8.747600 6.446680 2.530072 1.506579 26 H 11.518007 9.410258 7.162057 2.700586 2.159457 27 H 11.408408 9.154143 6.905753 3.048802 2.156443 28 H 11.245411 8.996655 6.614501 3.391845 2.159253 29 H 9.907122 8.019968 6.118632 1.085215 2.148144 30 H 7.742932 6.116682 4.706952 2.123882 3.389206 21 22 23 24 25 21 C 0.000000 22 C 1.387618 0.000000 23 H 2.123859 1.082051 0.000000 24 H 1.084885 2.136788 2.424741 0.000000 25 C 2.530781 3.811723 4.653778 2.735059 0.000000 26 H 3.389958 4.555687 5.478914 3.717130 1.091936 27 H 3.056078 4.300077 5.092222 3.164300 1.095142 28 H 2.697853 4.066481 4.735510 2.500486 1.091687 29 H 3.371933 3.843382 4.924438 4.277757 2.734538 30 H 3.838994 3.377775 4.293696 4.923812 4.653610 26 27 28 29 30 26 H 0.000000 27 H 1.761844 0.000000 28 H 1.768265 1.762103 0.000000 29 H 2.503649 3.156614 3.719124 0.000000 30 H 4.733595 5.095061 5.477056 2.425125 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2211362 0.2025780 0.1865048 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8167721987 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.40D-06 NBF= 516 NBsUse= 511 1.00D-06 EigRej= 8.58D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.015881 -0.005036 -0.031426 Rot= 1.000000 -0.000547 0.000034 -0.000213 Ang= -0.07 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) = -655.455458807 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0043 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 0.002958643 -0.000804588 -0.005032413 2 6 -0.005273915 0.000382744 0.006624270 3 6 -0.002810232 0.002585977 0.008258584 4 6 0.002547803 -0.001212549 -0.005165350 5 6 -0.000154324 0.000360154 -0.000456017 6 6 0.000282617 -0.000081902 0.000225668 7 6 -0.000334696 -0.000136906 0.000023486 8 6 0.000851450 -0.000896447 -0.002118282 9 1 0.000995491 -0.000085349 -0.000248759 10 1 -0.000071660 -0.000012842 -0.000007937 11 6 -0.000014671 -0.000002011 0.000022250 12 8 0.000006205 0.000068105 -0.000044540 13 6 -0.000057899 -0.000001727 -0.000049639 14 1 0.000040186 -0.000061848 -0.000043954 15 1 -0.000015344 -0.000008370 -0.000003389 16 1 -0.000051602 -0.000029320 0.000072718 17 1 -0.000204783 -0.000048054 0.000092240 18 1 0.000518397 -0.000105134 0.000451650 19 6 0.000335084 -0.000447862 0.000162699 20 6 -0.000240562 0.000179377 -0.000092589 21 6 0.000146455 0.000122271 0.000229205 22 6 0.001307704 0.000003816 -0.001938483 23 1 -0.000407261 -0.000259073 -0.000972362 24 1 0.000042858 -0.000028544 0.000046626 25 6 -0.000093595 -0.000027478 -0.000034921 26 1 0.000075094 0.000206342 0.000125523 27 1 0.000144932 -0.000021623 -0.000161805 28 1 -0.000020599 -0.000100303 0.000070796 29 1 0.000128365 0.000237749 0.000222912 30 1 -0.000630140 0.000225397 -0.000258186 ------------------------------------------------------------------- Cartesian Forces: Max 0.008258584 RMS 0.001633775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004209049 RMS 0.000692621 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 16 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00003 0.00138 0.00422 0.01196 0.01603 Eigenvalues --- 0.01684 0.01782 0.01887 0.01930 0.02072 Eigenvalues --- 0.02147 0.02164 0.02193 0.02219 0.02274 Eigenvalues --- 0.02357 0.02452 0.02471 0.02565 0.02633 Eigenvalues --- 0.02696 0.03560 0.06709 0.06779 0.07025 Eigenvalues --- 0.07139 0.12614 0.13031 0.13803 0.14489 Eigenvalues --- 0.14591 0.14919 0.15606 0.15863 0.15940 Eigenvalues --- 0.15993 0.16011 0.16026 0.16050 0.16173 Eigenvalues --- 0.18106 0.20037 0.20386 0.20981 0.22051 Eigenvalues --- 0.22541 0.22952 0.23221 0.23983 0.25446 Eigenvalues --- 0.27391 0.29067 0.31122 0.31435 0.31990 Eigenvalues --- 0.32150 0.33856 0.34138 0.34217 0.34462 Eigenvalues --- 0.34483 0.34605 0.35016 0.35104 0.35360 Eigenvalues --- 0.35410 0.35587 0.35675 0.35864 0.36041 Eigenvalues --- 0.36572 0.40949 0.42185 0.42609 0.43690 Eigenvalues --- 0.45371 0.45713 0.46180 0.47129 0.47916 Eigenvalues --- 0.48638 0.50455 0.892491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44568657D-03 EMin= 3.30528514D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08722173 RMS(Int)= 0.00197756 Iteration 2 RMS(Cart)= 0.00412565 RMS(Int)= 0.00026508 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00026507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026507 Iteration 1 RMS(Cart)= 0.00004840 RMS(Int)= 0.00001547 Iteration 2 RMS(Cart)= 0.00002839 RMS(Int)= 0.00001725 Iteration 3 RMS(Cart)= 0.00001665 RMS(Int)= 0.00001963 Iteration 4 RMS(Cart)= 0.00000977 RMS(Int)= 0.00002135 Iteration 5 RMS(Cart)= 0.00000573 RMS(Int)= 0.00002243 Iteration 6 RMS(Cart)= 0.00000336 RMS(Int)= 0.00002310 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00002349 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00002372 Iteration 9 RMS(Cart)= 0.00000068 RMS(Int)= 0.00002386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65199 -0.00024 0.00000 -0.00075 -0.00062 2.65137 R2 2.62203 -0.00038 0.00000 -0.00027 -0.00027 2.62176 R3 2.04461 -0.00048 0.00000 -0.00242 -0.00242 2.04219 R4 2.80716 0.00180 0.00000 0.00682 0.00682 2.81398 R5 2.65070 0.00025 0.00000 0.00034 0.00046 2.65117 R6 2.65235 0.00004 0.00000 0.00015 0.00028 2.65262 R7 2.65786 0.00032 0.00000 0.00008 0.00020 2.65807 R8 2.62048 -0.00032 0.00000 -0.00060 -0.00059 2.61989 R9 2.04391 -0.00041 0.00000 -0.00216 -0.00216 2.04175 R10 2.63927 0.00021 0.00000 0.00038 0.00025 2.63953 R11 2.04618 -0.00014 0.00000 -0.00033 -0.00033 2.04585 R12 2.64196 0.00006 0.00000 -0.00021 -0.00033 2.64163 R13 2.82418 -0.00010 0.00000 -0.00074 -0.00074 2.82344 R14 2.61295 -0.00026 0.00000 -0.00019 -0.00019 2.61276 R15 2.04566 -0.00001 0.00000 -0.00006 -0.00006 2.04560 R16 2.04389 -0.00049 0.00000 -0.00187 -0.00187 2.04202 R17 2.29977 -0.00008 0.00000 -0.00005 -0.00005 2.29972 R18 2.86618 -0.00013 0.00000 -0.00038 -0.00038 2.86581 R19 2.06593 -0.00009 0.00000 -0.00026 -0.00026 2.06567 R20 2.05568 -0.00001 0.00000 -0.00003 -0.00003 2.05565 R21 2.06599 -0.00009 0.00000 -0.00029 -0.00029 2.06570 R22 2.63596 0.00017 0.00000 -0.00014 -0.00027 2.63570 R23 2.05076 -0.00030 0.00000 -0.00079 -0.00079 2.04997 R24 2.63642 -0.00016 0.00000 -0.00022 -0.00035 2.63607 R25 2.84702 -0.00009 0.00000 -0.00060 -0.00060 2.84642 R26 2.62222 -0.00033 0.00000 -0.00083 -0.00083 2.62139 R27 2.05014 -0.00005 0.00000 -0.00016 -0.00016 2.04998 R28 2.04478 -0.00059 0.00000 -0.00209 -0.00209 2.04269 R29 2.06346 -0.00025 0.00000 -0.00064 -0.00064 2.06282 R30 2.06952 -0.00022 0.00000 -0.00070 -0.00070 2.06882 R31 2.06299 -0.00012 0.00000 -0.00037 -0.00037 2.06262 A1 2.12471 0.00004 0.00000 0.00105 0.00123 2.12593 A2 2.09627 0.00054 0.00000 0.00799 0.00781 2.10408 A3 2.06154 -0.00057 0.00000 -0.00835 -0.00852 2.05302 A4 2.12250 0.00029 0.00000 0.00510 0.00364 2.12614 A5 2.03130 -0.00009 0.00000 -0.00138 -0.00229 2.02901 A6 2.12298 0.00011 0.00000 0.00617 0.00471 2.12769 A7 2.12129 0.00021 0.00000 0.00503 0.00363 2.12492 A8 2.12014 0.00018 0.00000 0.00608 0.00467 2.12482 A9 2.03528 -0.00008 0.00000 -0.00136 -0.00223 2.03304 A10 2.12436 0.00006 0.00000 0.00110 0.00127 2.12564 A11 2.09527 0.00055 0.00000 0.00776 0.00759 2.10285 A12 2.06301 -0.00061 0.00000 -0.00826 -0.00843 2.05458 A13 2.11082 0.00009 0.00000 0.00151 0.00149 2.11231 A14 2.07108 -0.00011 0.00000 -0.00160 -0.00159 2.06949 A15 2.10129 0.00002 0.00000 0.00009 0.00010 2.10139 A16 2.05814 -0.00009 0.00000 -0.00199 -0.00216 2.05599 A17 2.14789 0.00007 0.00000 0.00103 0.00109 2.14898 A18 2.07711 0.00003 0.00000 0.00104 0.00111 2.07821 A19 2.11160 0.00005 0.00000 0.00086 0.00081 2.11241 A20 2.06583 0.00005 0.00000 0.00079 0.00079 2.06663 A21 2.10564 -0.00010 0.00000 -0.00150 -0.00150 2.10414 A22 2.12499 0.00005 0.00000 0.00174 0.00194 2.12693 A23 2.09436 0.00054 0.00000 0.00686 0.00673 2.10109 A24 2.06368 -0.00059 0.00000 -0.00842 -0.00855 2.05513 A25 2.10663 0.00004 0.00000 0.00021 0.00021 2.10685 A26 2.07600 -0.00004 0.00000 -0.00033 -0.00033 2.07566 A27 2.10055 0.00000 0.00000 0.00012 0.00012 2.10068 A28 1.93667 0.00000 0.00000 -0.00011 -0.00011 1.93656 A29 1.89722 -0.00001 0.00000 0.00008 0.00008 1.89730 A30 1.93641 -0.00002 0.00000 -0.00038 -0.00038 1.93603 A31 1.90927 0.00001 0.00000 0.00023 0.00023 1.90950 A32 1.87491 -0.00000 0.00000 0.00002 0.00002 1.87492 A33 1.90912 0.00002 0.00000 0.00018 0.00018 1.90930 A34 2.11885 0.00014 0.00000 0.00153 0.00150 2.12035 A35 2.07855 -0.00013 0.00000 -0.00172 -0.00171 2.07684 A36 2.08578 -0.00001 0.00000 0.00020 0.00021 2.08599 A37 2.04674 -0.00013 0.00000 -0.00194 -0.00211 2.04463 A38 2.11770 0.00013 0.00000 0.00160 0.00167 2.11937 A39 2.11841 0.00001 0.00000 0.00053 0.00060 2.11901 A40 2.11928 0.00002 0.00000 0.00069 0.00064 2.11993 A41 2.08547 0.00004 0.00000 0.00047 0.00046 2.08594 A42 2.07836 -0.00005 0.00000 -0.00103 -0.00104 2.07732 A43 2.12441 0.00010 0.00000 0.00185 0.00207 2.12648 A44 2.09741 0.00052 0.00000 0.00641 0.00628 2.10369 A45 2.06125 -0.00062 0.00000 -0.00810 -0.00824 2.05301 A46 1.94451 -0.00003 0.00000 -0.00030 -0.00030 1.94421 A47 1.93685 0.00001 0.00000 0.00026 0.00026 1.93711 A48 1.94448 0.00004 0.00000 -0.00009 -0.00009 1.94440 A49 1.87327 0.00001 0.00000 -0.00010 -0.00010 1.87318 A50 1.88757 -0.00001 0.00000 0.00008 0.00008 1.88765 A51 1.87398 -0.00002 0.00000 0.00016 0.00016 1.87415 D1 3.07143 0.00132 0.00000 0.05086 0.05073 3.12216 D2 0.04943 -0.00152 0.00000 -0.04137 -0.04126 0.00816 D3 -0.11035 0.00169 0.00000 0.07124 0.07118 -0.03917 D4 -3.13236 -0.00114 0.00000 -0.02100 -0.02081 3.13002 D5 -0.02557 0.00069 0.00000 0.01978 0.01974 -0.00583 D6 3.11573 0.00058 0.00000 0.01706 0.01702 3.13275 D7 -3.12774 0.00030 0.00000 -0.00057 -0.00049 -3.12823 D8 0.01356 0.00018 0.00000 -0.00328 -0.00322 0.01034 D9 3.14159 -0.00421 0.00000 0.00000 0.00000 3.14159 D10 -0.12618 -0.00111 0.00000 0.09447 0.09461 -0.03157 D11 -0.12586 -0.00124 0.00000 0.09656 0.09671 -0.02915 D12 2.88955 0.00186 0.00000 0.19103 0.19132 3.08087 D13 -0.04854 0.00147 0.00000 0.03960 0.03953 -0.00901 D14 3.07669 0.00152 0.00000 0.05162 0.05158 3.12827 D15 -3.07051 -0.00138 0.00000 -0.05258 -0.05247 -3.12299 D16 0.05472 -0.00132 0.00000 -0.04057 -0.04042 0.01430 D17 3.07126 0.00146 0.00000 0.05091 0.05078 3.12204 D18 -0.10639 0.00180 0.00000 0.07059 0.07054 -0.03586 D19 0.05001 -0.00151 0.00000 -0.03968 -0.03957 0.01044 D20 -3.12764 -0.00117 0.00000 -0.01999 -0.01981 3.13573 D21 -3.07246 -0.00147 0.00000 -0.05045 -0.05035 -3.12281 D22 0.05006 -0.00141 0.00000 -0.03994 -0.03980 0.01026 D23 -0.05112 0.00150 0.00000 0.03999 0.03991 -0.01121 D24 3.07140 0.00156 0.00000 0.05050 0.05046 3.12186 D25 -0.02121 0.00064 0.00000 0.01679 0.01675 -0.00445 D26 3.12144 0.00055 0.00000 0.01598 0.01594 3.13739 D27 -3.12738 0.00029 0.00000 -0.00286 -0.00280 -3.13018 D28 0.01527 0.00020 0.00000 -0.00367 -0.00361 0.01166 D29 -0.00882 0.00029 0.00000 0.00752 0.00752 -0.00130 D30 -3.14030 -0.00002 0.00000 -0.00154 -0.00154 3.14135 D31 3.13170 0.00038 0.00000 0.00834 0.00834 3.14004 D32 0.00022 0.00007 0.00000 -0.00073 -0.00071 -0.00050 D33 0.00773 -0.00029 0.00000 -0.00721 -0.00719 0.00054 D34 -3.11839 -0.00054 0.00000 -0.01854 -0.01852 -3.13691 D35 3.13964 0.00001 0.00000 0.00148 0.00148 3.14113 D36 0.01352 -0.00025 0.00000 -0.00985 -0.00984 0.00367 D37 3.13843 0.00017 0.00000 0.00534 0.00535 -3.13941 D38 -0.00318 0.00016 0.00000 0.00523 0.00523 0.00205 D39 0.00705 -0.00014 0.00000 -0.00380 -0.00380 0.00325 D40 -3.13456 -0.00015 0.00000 -0.00391 -0.00392 -3.13848 D41 0.02338 -0.00063 0.00000 -0.01739 -0.01739 0.00599 D42 -3.09947 -0.00070 0.00000 -0.02788 -0.02783 -3.12729 D43 -3.13403 -0.00038 0.00000 -0.00578 -0.00579 -3.13983 D44 0.02630 -0.00044 0.00000 -0.01627 -0.01623 0.01007 D45 1.04058 0.00001 0.00000 -0.00122 -0.00122 1.03937 D46 3.14089 0.00001 0.00000 -0.00096 -0.00096 3.13993 D47 -1.04234 0.00002 0.00000 -0.00092 -0.00092 -1.04326 D48 -2.10103 -0.00001 0.00000 -0.00133 -0.00133 -2.10236 D49 -0.00073 -0.00001 0.00000 -0.00107 -0.00107 -0.00180 D50 2.09923 0.00000 0.00000 -0.00103 -0.00103 2.09820 D51 -0.00173 0.00024 0.00000 0.00544 0.00544 0.00371 D52 -3.11557 -0.00003 0.00000 -0.00238 -0.00238 -3.11794 D53 3.14016 0.00035 0.00000 0.00817 0.00818 -3.13485 D54 0.02632 0.00009 0.00000 0.00035 0.00036 0.02668 D55 0.00261 -0.00028 0.00000 -0.00718 -0.00716 -0.00455 D56 -3.12605 -0.00052 0.00000 -0.01811 -0.01808 3.13905 D57 3.11643 -0.00002 0.00000 0.00067 0.00067 3.11710 D58 -0.01222 -0.00025 0.00000 -0.01026 -0.01025 -0.02247 D59 -0.53820 0.00013 0.00000 0.00501 0.00501 -0.53319 D60 1.54812 0.00013 0.00000 0.00486 0.00486 1.55299 D61 -2.64786 0.00014 0.00000 0.00518 0.00518 -2.64268 D62 2.63229 -0.00014 0.00000 -0.00310 -0.00310 2.62919 D63 -1.56457 -0.00014 0.00000 -0.00325 -0.00325 -1.56782 D64 0.52263 -0.00013 0.00000 -0.00293 -0.00293 0.51970 D65 0.02379 -0.00061 0.00000 -0.01624 -0.01624 0.00755 D66 -3.10177 -0.00067 0.00000 -0.02815 -0.02808 -3.12985 D67 -3.13069 -0.00037 0.00000 -0.00535 -0.00536 -3.13604 D68 0.02694 -0.00044 0.00000 -0.01725 -0.01720 0.00974 Item Value Threshold Converged? Maximum Force 0.002746 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.335709 0.001800 NO RMS Displacement 0.087033 0.001200 NO Predicted change in Energy=-7.935539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757978 -1.225987 1.091313 2 6 0 0.052772 -0.098019 1.288551 3 6 0 1.357959 -0.184026 2.000232 4 6 0 2.167941 0.945445 2.196748 5 6 0 3.372448 0.870618 2.879117 6 6 0 3.827366 -0.340331 3.406034 7 6 0 3.027480 -1.472157 3.223691 8 6 0 1.826319 -1.394002 2.543455 9 1 0 1.243977 -2.298923 2.445127 10 1 0 3.368473 -2.414969 3.631856 11 6 0 5.116923 -0.474628 4.148560 12 8 0 5.472068 -1.552689 4.587472 13 6 0 5.980140 0.756189 4.348005 14 1 0 5.437841 1.528940 4.899047 15 1 0 6.869853 0.471745 4.905512 16 1 0 6.275675 1.185668 3.387213 17 1 0 3.957695 1.773738 2.997099 18 1 0 1.872788 1.906970 1.802136 19 6 0 -1.984397 -1.141570 0.448209 20 6 0 -2.474817 0.073953 -0.028575 21 6 0 -1.677169 1.201923 0.164625 22 6 0 -0.451064 1.120043 0.808231 23 1 0 0.110980 2.034734 0.934290 24 1 0 -2.020342 2.166810 -0.193169 25 6 0 -3.819879 0.169275 -0.699801 26 1 0 -4.070429 -0.755617 -1.222666 27 1 0 -4.611707 0.354144 0.033248 28 1 0 -3.847364 0.986704 -1.422577 29 1 0 -2.570433 -2.044371 0.312917 30 1 0 -0.432812 -2.201295 1.424350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403043 0.000000 3 C 2.527649 1.489094 0.000000 4 C 3.807638 2.527366 1.403707 0.000000 5 C 4.965120 3.806364 2.437801 1.386384 0.000000 6 C 5.212265 4.334745 2.845818 2.422660 1.396778 7 C 4.351705 3.805511 2.437916 2.763733 2.392974 8 C 2.969097 2.529788 1.406589 2.389544 2.762550 9 H 2.644207 2.756922 2.164188 3.382503 3.842489 10 H 4.989553 4.674742 3.417816 3.846192 3.370714 11 C 6.665265 5.828131 4.339305 3.810862 2.542512 12 O 7.151457 6.509048 5.049053 4.782623 3.633084 13 C 7.741918 6.724851 5.268833 4.381390 2.995127 14 H 7.776673 6.684433 5.289879 4.281954 2.962998 15 H 8.695644 7.738193 6.265115 5.446996 4.061677 16 H 7.781999 6.691544 5.289963 4.283502 2.964143 17 H 5.904909 4.655216 3.403706 2.128344 1.082618 18 H 4.152303 2.756122 2.162535 1.080446 2.117284 19 C 1.387376 2.438285 3.807495 4.965374 6.217235 20 C 2.427247 2.855364 4.344282 5.221759 6.578742 21 C 2.756521 2.438392 3.808191 4.356625 5.742549 22 C 2.382895 1.402937 2.528641 2.969453 4.355459 23 H 3.378171 2.162758 2.759363 2.647913 3.971737 24 H 3.841163 3.409215 4.663728 4.974450 6.340444 25 C 3.811835 4.361470 5.850215 6.696748 8.064125 26 H 4.067932 4.872312 6.338863 7.314592 8.652495 27 H 4.297388 4.851557 6.308373 7.141009 8.491905 28 H 4.556309 4.872156 6.338898 7.020336 8.404982 29 H 2.135567 3.409010 4.662637 5.911007 7.099322 30 H 1.080682 2.162869 2.758237 4.154815 5.102254 6 7 8 9 10 6 C 0.000000 7 C 1.397890 0.000000 8 C 2.420424 1.382613 0.000000 9 H 3.381320 2.114376 1.080589 0.000000 10 H 2.136750 1.082483 2.145980 2.436242 0.000000 11 C 1.494101 2.493234 3.774875 4.607542 2.662514 12 O 2.360223 2.800427 4.182663 4.798255 2.466138 13 C 2.593087 3.866239 5.013377 5.948604 4.170122 14 H 2.883902 4.198004 5.209174 6.185690 4.630602 15 H 3.487783 4.622889 5.873462 6.736511 4.713277 16 H 2.885003 4.200183 5.211851 6.192567 4.634248 17 H 2.157198 3.384151 3.844884 4.924988 4.277308 18 H 3.382783 3.843518 3.383508 4.300974 4.925861 19 C 6.570184 5.738598 4.356069 3.968570 6.356916 20 C 7.189276 6.575939 5.222069 5.057586 7.330589 21 C 6.571544 6.216295 4.967101 5.098010 7.110704 22 C 5.214042 4.965301 3.810236 4.152339 5.920982 23 H 5.055886 5.103491 4.157888 4.727250 6.139054 24 H 7.309973 7.099122 5.913146 6.128553 8.041321 25 C 8.694708 8.060672 6.696425 6.451761 8.781457 26 H 9.163650 8.406178 7.025869 6.639082 9.036431 27 H 9.114601 8.477706 7.127787 6.866219 9.181571 28 H 9.163951 8.654322 7.320373 7.188619 9.443886 29 H 7.307733 6.335351 4.972898 4.377310 6.813465 30 H 5.053650 3.967731 2.647223 1.965487 4.400966 11 12 13 14 15 11 C 0.000000 12 O 1.216958 0.000000 13 C 1.516520 2.376216 0.000000 14 H 2.163447 3.097529 1.093105 0.000000 15 H 2.131047 2.480582 1.087802 1.779989 0.000000 16 H 2.163085 3.095966 1.093121 1.762226 1.779878 17 H 2.779356 3.985942 2.636406 2.422429 3.717243 18 H 4.658554 5.716830 4.967503 4.737443 6.054872 19 C 8.035307 8.538231 9.068834 9.057109 10.043311 20 C 8.682391 9.333104 9.544956 9.434437 10.574796 21 C 8.052469 8.846528 8.736918 8.552489 9.801060 22 C 6.686049 7.517290 7.350018 7.182004 8.414501 23 H 6.456616 7.413272 6.909064 6.659623 7.993492 24 H 8.761755 9.634594 9.306977 9.053289 10.387751 25 C 10.187623 10.828698 11.039257 10.904182 12.073997 26 H 10.645959 11.200547 11.590162 11.536974 12.599633 27 H 10.595702 11.227622 11.444038 11.227180 12.473132 28 H 10.655116 11.376336 11.398798 11.245977 12.456671 29 H 8.733366 9.121151 9.860901 9.896140 10.795451 30 H 6.418898 6.730054 7.643325 7.775136 8.520126 16 17 18 19 20 16 H 0.000000 17 H 2.423024 0.000000 18 H 4.734782 2.406766 0.000000 19 C 9.070975 7.092555 5.099471 0.000000 20 C 9.459103 7.308980 5.060941 1.394752 0.000000 21 C 8.580972 6.332581 3.972497 2.380497 1.394949 22 C 7.204476 4.965442 2.647148 2.756016 2.426958 23 H 6.688887 4.372702 1.968108 3.836116 3.384983 24 H 9.088766 6.787433 4.382376 3.370169 2.147950 25 C 10.938782 8.759683 6.456450 2.530857 1.506262 26 H 11.491798 9.415669 7.180572 2.700427 2.158707 27 H 11.422592 9.177926 6.898472 3.051575 2.156068 28 H 11.209353 9.003994 6.630672 3.391170 2.158759 29 H 9.906466 8.024914 6.129689 1.084799 2.147803 30 H 7.767119 6.127885 4.726135 2.117377 3.384898 21 22 23 24 25 21 C 0.000000 22 C 1.387180 0.000000 23 H 2.117412 1.080945 0.000000 24 H 1.084801 2.135687 2.414775 0.000000 25 C 2.530771 3.811435 4.647778 2.735902 0.000000 26 H 3.388838 4.554387 5.470163 3.715279 1.091598 27 H 3.057368 4.300948 5.093136 3.170521 1.094774 28 H 2.697271 4.065604 4.724582 2.498421 1.091490 29 H 3.370212 3.840648 4.920891 4.277005 2.736228 30 H 3.836303 3.378050 4.298814 4.921074 4.647994 26 27 28 29 30 26 H 0.000000 27 H 1.761212 0.000000 28 H 1.767881 1.761755 0.000000 29 H 2.503775 3.161944 3.718858 0.000000 30 H 4.725350 5.092014 5.470603 2.414401 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2427429 0.2016853 0.1855058 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.0588063108 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 511 1.00D-06 EigRej= 6.56D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.022952 0.023644 0.026209 Rot= 0.999988 -0.004023 -0.002455 -0.001626 Ang= -0.57 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456315342 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0043 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 0.001009692 -0.000324873 -0.001514903 2 6 -0.001087368 0.000164962 0.001722312 3 6 -0.000809132 0.000621861 0.001826173 4 6 0.000553350 -0.000373740 -0.001819004 5 6 0.000171040 -0.000004688 0.000121568 6 6 -0.000065653 0.000044295 -0.000086380 7 6 -0.000028235 0.000045166 0.000016225 8 6 -0.000109885 -0.000312744 -0.000289392 9 1 -0.000304811 -0.000122869 -0.000465842 10 1 -0.000014896 -0.000004105 0.000018400 11 6 0.000051835 0.000028709 0.000044080 12 8 -0.000023537 -0.000008013 -0.000008584 13 6 -0.000024034 -0.000041951 -0.000008297 14 1 0.000005700 0.000008771 -0.000002451 15 1 -0.000001092 0.000004230 -0.000004109 16 1 0.000007859 0.000020235 0.000001064 17 1 -0.000003384 -0.000001944 -0.000019581 18 1 -0.000598801 0.000242918 0.000020094 19 6 -0.000001957 -0.000053904 -0.000057293 20 6 -0.000013325 0.000119471 0.000003686 21 6 -0.000131096 -0.000064162 0.000007736 22 6 0.000547354 0.000149403 -0.000066493 23 1 0.000531392 0.000025538 -0.000021833 24 1 0.000010185 0.000002850 -0.000000540 25 6 0.000048959 -0.000114397 0.000005618 26 1 -0.000005767 0.000018667 -0.000001131 27 1 0.000003523 0.000034214 0.000007944 28 1 -0.000030681 0.000024987 0.000000925 29 1 0.000005333 0.000002994 0.000002484 30 1 0.000307432 -0.000131881 0.000567524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826173 RMS 0.000445212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001368290 RMS 0.000289972 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 16 out of 31 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= -8.57D-04 DEPred=-7.94D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 1.6695D+00 9.3506D-01 Trust test= 1.08D+00 RLast= 3.12D-01 DXMaxT set to 9.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00138 0.00422 0.01003 0.01600 Eigenvalues --- 0.01683 0.01778 0.01850 0.01962 0.02073 Eigenvalues --- 0.02145 0.02162 0.02191 0.02218 0.02268 Eigenvalues --- 0.02366 0.02442 0.02471 0.02552 0.02630 Eigenvalues --- 0.02685 0.03560 0.06711 0.06779 0.07024 Eigenvalues --- 0.07142 0.12866 0.13074 0.13808 0.14497 Eigenvalues --- 0.14607 0.14921 0.15619 0.15870 0.15944 Eigenvalues --- 0.15997 0.16015 0.16027 0.16050 0.16181 Eigenvalues --- 0.18185 0.20074 0.20417 0.20989 0.22058 Eigenvalues --- 0.22554 0.22969 0.23221 0.24012 0.25448 Eigenvalues --- 0.27394 0.29083 0.31124 0.31435 0.32000 Eigenvalues --- 0.32151 0.34025 0.34138 0.34217 0.34462 Eigenvalues --- 0.34489 0.34604 0.35029 0.35105 0.35360 Eigenvalues --- 0.35411 0.35588 0.35675 0.35863 0.36053 Eigenvalues --- 0.36795 0.40993 0.42204 0.42604 0.43715 Eigenvalues --- 0.45393 0.45923 0.46284 0.47712 0.47960 Eigenvalues --- 0.48741 0.50456 0.892491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.41384681D-05 EMin= 3.30536922D-05 Quartic linear search produced a step of 0.24613. Iteration 1 RMS(Cart)= 0.03001391 RMS(Int)= 0.00025544 Iteration 2 RMS(Cart)= 0.00048143 RMS(Int)= 0.00009155 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009155 Iteration 1 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000138 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65137 -0.00051 -0.00015 -0.00086 -0.00096 2.65040 R2 2.62176 0.00001 -0.00007 0.00025 0.00019 2.62195 R3 2.04219 0.00039 -0.00060 0.00113 0.00053 2.04272 R4 2.81398 -0.00137 0.00168 -0.00348 -0.00180 2.81218 R5 2.65117 -0.00044 0.00011 -0.00060 -0.00044 2.65073 R6 2.65262 -0.00056 0.00007 -0.00119 -0.00107 2.65155 R7 2.65807 -0.00038 0.00005 -0.00029 -0.00020 2.65787 R8 2.61989 0.00011 -0.00015 0.00054 0.00040 2.62028 R9 2.04175 0.00037 -0.00053 0.00103 0.00050 2.04225 R10 2.63953 0.00020 0.00006 0.00002 0.00004 2.63956 R11 2.04585 -0.00001 -0.00008 0.00006 -0.00002 2.04583 R12 2.64163 0.00029 -0.00008 0.00071 0.00058 2.64221 R13 2.82344 0.00002 -0.00018 0.00021 0.00003 2.82347 R14 2.61276 -0.00002 -0.00005 -0.00027 -0.00032 2.61244 R15 2.04560 0.00001 -0.00001 0.00004 0.00003 2.04562 R16 2.04202 0.00031 -0.00046 0.00086 0.00040 2.04242 R17 2.29972 -0.00000 -0.00001 0.00009 0.00008 2.29979 R18 2.86581 -0.00002 -0.00009 -0.00003 -0.00012 2.86568 R19 2.06567 0.00000 -0.00006 0.00011 0.00005 2.06572 R20 2.05565 -0.00000 -0.00001 -0.00002 -0.00003 2.05562 R21 2.06570 0.00001 -0.00007 0.00007 0.00000 2.06570 R22 2.63570 0.00029 -0.00007 0.00038 0.00027 2.63597 R23 2.04997 -0.00001 -0.00019 0.00013 -0.00007 2.04991 R24 2.63607 0.00023 -0.00009 0.00051 0.00038 2.63645 R25 2.84642 -0.00002 -0.00015 0.00007 -0.00008 2.84634 R26 2.62139 0.00010 -0.00020 0.00019 -0.00002 2.62137 R27 2.04998 -0.00000 -0.00004 0.00006 0.00003 2.05000 R28 2.04269 0.00030 -0.00051 0.00088 0.00036 2.04305 R29 2.06282 -0.00001 -0.00016 0.00003 -0.00013 2.06269 R30 2.06882 0.00001 -0.00017 0.00019 0.00002 2.06884 R31 2.06262 0.00002 -0.00009 0.00019 0.00010 2.06271 A1 2.12593 -0.00038 0.00030 -0.00174 -0.00138 2.12455 A2 2.10408 -0.00022 0.00192 -0.00300 -0.00116 2.10291 A3 2.05302 0.00061 -0.00210 0.00488 0.00269 2.05571 A4 2.12614 -0.00036 0.00090 -0.00144 -0.00106 2.12509 A5 2.02901 0.00092 -0.00056 0.00345 0.00259 2.03160 A6 2.12769 -0.00054 0.00116 -0.00184 -0.00119 2.12649 A7 2.12492 -0.00047 0.00089 -0.00171 -0.00130 2.12362 A8 2.12482 -0.00043 0.00115 -0.00167 -0.00101 2.12381 A9 2.03304 0.00092 -0.00055 0.00354 0.00271 2.03575 A10 2.12564 -0.00038 0.00031 -0.00169 -0.00133 2.12431 A11 2.10285 -0.00021 0.00187 -0.00297 -0.00119 2.10166 A12 2.05458 0.00059 -0.00207 0.00479 0.00263 2.05721 A13 2.11231 -0.00017 0.00037 -0.00089 -0.00052 2.11178 A14 2.06949 0.00008 -0.00039 0.00084 0.00045 2.06994 A15 2.10139 0.00010 0.00002 0.00005 0.00008 2.10146 A16 2.05599 0.00020 -0.00053 0.00164 0.00106 2.05704 A17 2.14898 -0.00009 0.00027 -0.00082 -0.00053 2.14845 A18 2.07821 -0.00010 0.00027 -0.00082 -0.00053 2.07769 A19 2.11241 -0.00009 0.00020 -0.00043 -0.00025 2.11216 A20 2.06663 0.00006 0.00019 -0.00049 -0.00030 2.06633 A21 2.10414 0.00004 -0.00037 0.00093 0.00056 2.10470 A22 2.12693 -0.00046 0.00048 -0.00216 -0.00161 2.12533 A23 2.10109 -0.00016 0.00166 -0.00291 -0.00131 2.09979 A24 2.05513 0.00063 -0.00210 0.00510 0.00294 2.05807 A25 2.10685 -0.00004 0.00005 -0.00007 -0.00002 2.10683 A26 2.07566 0.00001 -0.00008 0.00017 0.00009 2.07575 A27 2.10068 0.00002 0.00003 -0.00010 -0.00007 2.10060 A28 1.93656 0.00001 -0.00003 -0.00007 -0.00010 1.93646 A29 1.89730 -0.00000 0.00002 -0.00010 -0.00008 1.89723 A30 1.93603 0.00002 -0.00009 0.00056 0.00047 1.93650 A31 1.90950 -0.00001 0.00006 -0.00026 -0.00020 1.90929 A32 1.87492 -0.00002 0.00000 -0.00018 -0.00018 1.87474 A33 1.90930 -0.00001 0.00004 0.00005 0.00009 1.90939 A34 2.12035 -0.00013 0.00037 -0.00066 -0.00030 2.12006 A35 2.07684 0.00006 -0.00042 0.00077 0.00035 2.07719 A36 2.08599 0.00007 0.00005 -0.00010 -0.00005 2.08593 A37 2.04463 0.00016 -0.00052 0.00142 0.00084 2.04546 A38 2.11937 -0.00012 0.00041 -0.00092 -0.00048 2.11889 A39 2.11901 -0.00004 0.00015 -0.00051 -0.00034 2.11867 A40 2.11993 -0.00010 0.00016 -0.00041 -0.00027 2.11965 A41 2.08594 0.00006 0.00011 -0.00024 -0.00013 2.08581 A42 2.07732 0.00004 -0.00026 0.00066 0.00040 2.07772 A43 2.12648 -0.00045 0.00051 -0.00204 -0.00146 2.12502 A44 2.10369 -0.00014 0.00154 -0.00264 -0.00115 2.10254 A45 2.05301 0.00060 -0.00203 0.00469 0.00261 2.05562 A46 1.94421 0.00003 -0.00007 0.00039 0.00031 1.94452 A47 1.93711 -0.00003 0.00006 -0.00047 -0.00040 1.93671 A48 1.94440 0.00003 -0.00002 0.00032 0.00030 1.94470 A49 1.87318 0.00001 -0.00002 0.00026 0.00024 1.87342 A50 1.88765 -0.00001 0.00002 0.00008 0.00010 1.88775 A51 1.87415 -0.00003 0.00004 -0.00061 -0.00057 1.87357 D1 3.12216 0.00035 0.01249 0.00613 0.01861 3.14077 D2 0.00816 -0.00033 -0.01016 -0.00100 -0.01115 -0.00299 D3 -0.03917 0.00058 0.01752 0.01505 0.03257 -0.00660 D4 3.13002 -0.00010 -0.00512 0.00791 0.00281 3.13282 D5 -0.00583 0.00014 0.00486 -0.00041 0.00444 -0.00139 D6 3.13275 0.00014 0.00419 0.00074 0.00492 3.13767 D7 -3.12823 -0.00007 -0.00012 -0.00900 -0.00912 -3.13735 D8 0.01034 -0.00007 -0.00079 -0.00785 -0.00863 0.00171 D9 3.14159 -0.00107 0.00000 0.00000 -0.00000 3.14159 D10 -0.03157 -0.00033 0.02329 0.00623 0.02953 -0.00204 D11 -0.02915 -0.00034 0.02380 0.00762 0.03144 0.00228 D12 3.08087 0.00041 0.04709 0.01386 0.06097 -3.14135 D13 -0.00901 0.00033 0.00973 0.00208 0.01181 0.00280 D14 3.12827 0.00040 0.01270 0.00544 0.01814 -3.13678 D15 -3.12299 -0.00035 -0.01292 -0.00507 -0.01798 -3.14097 D16 0.01430 -0.00028 -0.00995 -0.00171 -0.01165 0.00265 D17 3.12204 0.00036 0.01250 0.00502 0.01750 3.13954 D18 -0.03586 0.00059 0.01736 0.01424 0.03159 -0.00427 D19 0.01044 -0.00033 -0.00974 -0.00081 -0.01055 -0.00011 D20 3.13573 -0.00010 -0.00488 0.00840 0.00354 3.13927 D21 -3.12281 -0.00036 -0.01239 -0.00444 -0.01683 -3.13965 D22 0.01026 -0.00028 -0.00980 -0.00020 -0.00999 0.00027 D23 -0.01121 0.00033 0.00982 0.00140 0.01122 0.00001 D24 3.12186 0.00041 0.01242 0.00564 0.01806 3.13992 D25 -0.00445 0.00016 0.00412 0.00037 0.00449 0.00004 D26 3.13739 0.00014 0.00392 0.00028 0.00420 3.14158 D27 -3.13018 -0.00006 -0.00069 -0.00853 -0.00921 -3.13939 D28 0.01166 -0.00008 -0.00089 -0.00862 -0.00951 0.00215 D29 -0.00130 0.00005 0.00185 -0.00041 0.00144 0.00014 D30 3.14135 -0.00000 -0.00038 0.00056 0.00018 3.14153 D31 3.14004 0.00007 0.00205 -0.00032 0.00174 -3.14141 D32 -0.00050 0.00001 -0.00018 0.00066 0.00048 -0.00002 D33 0.00054 -0.00006 -0.00177 0.00099 -0.00078 -0.00024 D34 -3.13691 -0.00012 -0.00456 -0.00003 -0.00458 -3.14150 D35 3.14113 -0.00000 0.00037 0.00005 0.00042 3.14155 D36 0.00367 -0.00007 -0.00242 -0.00096 -0.00338 0.00029 D37 -3.13941 0.00003 0.00132 -0.00362 -0.00231 3.14147 D38 0.00205 0.00003 0.00129 -0.00350 -0.00221 -0.00017 D39 0.00325 -0.00003 -0.00094 -0.00264 -0.00357 -0.00033 D40 -3.13848 -0.00003 -0.00096 -0.00252 -0.00348 3.14122 D41 0.00599 -0.00015 -0.00428 -0.00154 -0.00582 0.00017 D42 -3.12729 -0.00022 -0.00685 -0.00564 -0.01249 -3.13978 D43 -3.13983 -0.00008 -0.00143 -0.00051 -0.00194 3.14142 D44 0.01007 -0.00015 -0.00400 -0.00461 -0.00861 0.00147 D45 1.03937 0.00000 -0.00030 0.00309 0.00279 1.04215 D46 3.13993 0.00000 -0.00024 0.00266 0.00243 -3.14083 D47 -1.04326 0.00000 -0.00023 0.00300 0.00277 -1.04048 D48 -2.10236 0.00000 -0.00033 0.00321 0.00288 -2.09948 D49 -0.00180 -0.00000 -0.00026 0.00278 0.00252 0.00072 D50 2.09820 0.00000 -0.00025 0.00312 0.00287 2.10107 D51 0.00371 0.00007 0.00134 0.00082 0.00215 0.00587 D52 -3.11794 0.00002 -0.00058 0.00177 0.00119 -3.11676 D53 -3.13485 0.00006 0.00201 -0.00034 0.00167 -3.13318 D54 0.02668 0.00001 0.00009 0.00061 0.00070 0.02739 D55 -0.00455 -0.00006 -0.00176 0.00026 -0.00150 -0.00606 D56 3.13905 -0.00013 -0.00445 -0.00112 -0.00556 3.13349 D57 3.11710 -0.00002 0.00017 -0.00071 -0.00054 3.11657 D58 -0.02247 -0.00009 -0.00252 -0.00208 -0.00460 -0.02707 D59 -0.53319 0.00003 0.00123 0.00960 0.01083 -0.52236 D60 1.55299 0.00004 0.00120 0.00988 0.01107 1.56406 D61 -2.64268 0.00001 0.00128 0.00900 0.01028 -2.63240 D62 2.62919 -0.00002 -0.00076 0.01057 0.00981 2.63901 D63 -1.56782 -0.00001 -0.00080 0.01085 0.01005 -1.55777 D64 0.51970 -0.00004 -0.00072 0.00998 0.00926 0.52896 D65 0.00755 -0.00014 -0.00400 -0.00178 -0.00578 0.00178 D66 -3.12985 -0.00021 -0.00691 -0.00503 -0.01193 3.14140 D67 -3.13604 -0.00007 -0.00132 -0.00042 -0.00173 -3.13778 D68 0.00974 -0.00014 -0.00423 -0.00366 -0.00789 0.00185 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.122327 0.001800 NO RMS Displacement 0.030066 0.001200 NO Predicted change in Energy=-6.982839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774494 -1.219782 1.127481 2 6 0 0.033542 -0.090769 1.326240 3 6 0 1.337673 -0.176398 2.037909 4 6 0 2.144674 0.954266 2.235776 5 6 0 3.358823 0.875846 2.900859 6 6 0 3.827074 -0.340865 3.402253 7 6 0 3.032429 -1.475379 3.211537 8 6 0 1.822270 -1.394187 2.548155 9 1 0 1.247825 -2.302082 2.430373 10 1 0 3.387019 -2.422851 3.596718 11 6 0 5.127139 -0.479130 4.125511 12 8 0 5.493168 -1.561443 4.544684 13 6 0 5.987228 0.752879 4.330529 14 1 0 5.449729 1.514138 4.901941 15 1 0 6.886781 0.464476 4.869891 16 1 0 6.265767 1.199047 3.372269 17 1 0 3.940909 1.780135 3.025247 18 1 0 1.832238 1.920821 1.866869 19 6 0 -1.990753 -1.139045 0.464697 20 6 0 -2.468818 0.072399 -0.034888 21 6 0 -1.668954 1.199882 0.153368 22 6 0 -0.452692 1.121935 0.815840 23 1 0 0.119111 2.032573 0.928248 24 1 0 -2.001021 2.160101 -0.226806 25 6 0 -3.803829 0.164126 -0.726282 26 1 0 -4.056079 -0.770094 -1.231298 27 1 0 -4.603336 0.373011 -0.008157 28 1 0 -3.814684 0.965269 -1.467575 29 1 0 -2.578661 -2.041008 0.332251 30 1 0 -0.459771 -2.189555 1.486607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402533 0.000000 3 C 2.525624 1.488141 0.000000 4 C 3.804779 2.525120 1.403141 0.000000 5 C 4.961939 3.804112 2.436586 1.386594 0.000000 6 C 5.207832 4.331659 2.843519 2.422499 1.396797 7 C 4.347561 3.803264 2.436587 2.764669 2.394016 8 C 2.965116 2.528146 1.406483 2.390974 2.763774 9 H 2.637930 2.753815 2.163476 3.383195 3.844073 10 H 4.986251 4.673274 3.417054 3.847142 3.371412 11 C 6.660783 5.825073 4.337025 3.810619 2.542179 12 O 7.146860 6.506058 5.046822 4.782495 3.632901 13 C 7.737687 6.721896 5.266691 4.381070 2.994593 14 H 7.775720 6.685540 5.288629 4.283139 2.963719 15 H 8.691231 7.735157 6.262862 5.446654 4.061133 16 H 7.775287 6.685095 5.287578 4.281932 2.962602 17 H 5.902207 4.653432 3.402896 2.128799 1.082606 18 H 4.147907 2.752105 2.161522 1.080712 2.119333 19 C 1.387475 2.436988 3.805273 4.961898 6.213907 20 C 2.427255 2.853261 4.341401 5.217079 6.574614 21 C 2.757486 2.437190 3.805975 4.352069 5.738663 22 C 2.384180 1.402705 2.526762 2.964901 4.351495 23 H 3.378763 2.162013 2.756047 2.641076 3.965469 24 H 3.842144 3.408491 4.662085 4.970426 6.337155 25 C 3.811628 4.359269 5.847371 6.691995 8.060166 26 H 4.066308 4.871086 6.335041 7.310497 8.646654 27 H 4.299616 4.847303 6.307442 7.135036 8.491832 28 H 4.555384 4.871289 6.335504 7.016330 8.399430 29 H 2.135842 3.408086 4.660870 5.908043 7.096443 30 H 1.080963 2.161939 2.754548 4.150662 5.096906 6 7 8 9 10 6 C 0.000000 7 C 1.398197 0.000000 8 C 2.420374 1.382445 0.000000 9 H 3.382816 2.116239 1.080802 0.000000 10 H 2.136851 1.082498 2.146177 2.439487 0.000000 11 C 1.494118 2.493124 3.774592 4.609309 2.661897 12 O 2.360260 2.799986 4.182057 4.800187 2.465062 13 C 2.593114 3.866279 5.013345 5.950237 4.169512 14 H 2.884980 4.199764 5.211249 6.190976 4.632307 15 H 3.487742 4.622684 5.873190 6.738169 4.712320 16 H 2.884346 4.199151 5.210441 6.190704 4.632032 17 H 2.157252 3.385028 3.846111 4.926568 4.277671 18 H 3.384081 3.844837 3.384306 4.300231 4.927191 19 C 6.566082 5.735034 4.352590 3.962943 6.354380 20 C 7.184914 6.572566 5.218853 5.052634 7.328415 21 C 6.567760 6.213890 4.965163 5.094713 7.109410 22 C 5.210154 4.963010 3.808836 4.149983 5.919642 23 H 5.050039 5.099663 4.155422 4.724363 6.136021 24 H 7.306955 7.097502 5.911930 6.125902 8.040756 25 C 8.690828 8.057842 6.693524 6.447159 8.780038 26 H 9.154132 8.395425 7.016320 6.624667 9.024470 27 H 9.122080 8.490459 7.137656 6.880308 9.200964 28 H 9.155200 8.644872 7.312207 7.176251 9.433501 29 H 7.304029 6.332027 4.969588 4.371758 6.811159 30 H 5.046226 3.959911 2.639546 1.954287 4.393721 11 12 13 14 15 11 C 0.000000 12 O 1.216999 0.000000 13 C 1.516454 2.376141 0.000000 14 H 2.163336 3.096566 1.093129 0.000000 15 H 2.130923 2.480376 1.087788 1.779870 0.000000 16 H 2.163360 3.097059 1.093121 1.762129 1.779923 17 H 2.778849 3.985517 2.635610 2.422658 3.716427 18 H 4.660215 5.718328 4.969674 4.739546 6.057020 19 C 8.031278 8.534271 9.064889 9.060314 10.039304 20 C 8.678230 9.329263 9.540684 9.442154 10.570611 21 C 8.048843 8.843334 8.733018 8.562905 9.797296 22 C 6.682203 7.513857 7.345870 7.189479 8.410436 23 H 6.450696 7.407837 6.902748 6.668920 7.987292 24 H 8.758931 9.632231 9.303854 9.068350 10.384820 25 C 10.184098 10.825656 11.035523 10.914566 12.070481 26 H 10.635392 11.188223 11.581079 11.541002 12.589474 27 H 10.606390 11.243215 11.451138 11.246126 12.483049 28 H 10.645426 11.365195 11.390374 11.256169 12.447314 29 H 8.729699 9.117511 9.857307 9.898292 10.791767 30 H 6.411157 6.721893 7.636073 7.765567 8.512480 16 17 18 19 20 16 H 0.000000 17 H 2.421374 0.000000 18 H 4.737444 2.410006 0.000000 19 C 9.060396 7.089616 5.093538 0.000000 20 C 9.443042 7.305162 5.052962 1.394894 0.000000 21 C 8.562775 6.328898 3.964111 2.381399 1.395149 22 C 7.188808 4.961697 2.638898 2.756985 2.426939 23 H 6.667037 4.366608 1.956604 3.837392 3.386340 24 H 9.067345 6.784302 4.374311 3.370853 2.148061 25 C 10.920895 8.755936 6.447918 2.530599 1.506218 26 H 11.472178 9.411359 7.177182 2.697795 2.158840 27 H 11.412582 9.175275 6.879538 3.055405 2.155748 28 H 11.184554 8.999927 6.627165 3.389475 2.158973 29 H 9.897655 8.022354 6.124310 1.084765 2.147870 30 H 7.763454 6.123058 4.721556 2.119381 3.386392 21 22 23 24 25 21 C 0.000000 22 C 1.387169 0.000000 23 H 2.119196 1.081137 0.000000 24 H 1.084814 2.135936 2.417721 0.000000 25 C 2.530665 3.811254 4.649519 2.735600 0.000000 26 H 3.390645 4.555760 5.472733 3.717299 1.091531 27 H 3.052934 4.297407 5.092398 3.164418 1.094782 28 H 2.699381 4.067127 4.727986 2.501301 1.091541 29 H 3.370895 3.841590 4.922119 4.277328 2.735717 30 H 3.837699 3.378749 4.298050 4.922473 4.649668 26 27 28 29 30 26 H 0.000000 27 H 1.761321 0.000000 28 H 1.767932 1.761432 0.000000 29 H 2.498534 3.169018 3.715485 0.000000 30 H 4.726025 5.096096 5.471339 2.417499 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2434576 0.2018925 0.1856518 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.2880908281 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.86D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.007906 0.008143 0.007898 Rot= 0.999999 -0.001355 -0.000733 -0.000563 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456384110 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0043 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 -0.000034212 0.000014060 -0.000188469 2 6 0.000024029 -0.000066191 0.000064907 3 6 -0.000055469 0.000044416 -0.000013434 4 6 0.000135978 -0.000059569 -0.000122555 5 6 -0.000000646 0.000023818 -0.000003947 6 6 -0.000020413 -0.000020925 -0.000020401 7 6 0.000055979 0.000025760 0.000028258 8 6 -0.000103119 0.000027932 0.000055911 9 1 -0.000046536 -0.000017618 -0.000077578 10 1 -0.000005666 0.000002837 -0.000001603 11 6 0.000030491 -0.000035736 0.000025421 12 8 -0.000016613 0.000025454 -0.000014339 13 6 0.000002781 0.000009227 0.000000467 14 1 -0.000000368 -0.000003216 0.000002087 15 1 0.000007459 0.000004323 0.000002363 16 1 0.000004780 -0.000003832 0.000001741 17 1 0.000000787 -0.000005302 -0.000009661 18 1 -0.000129702 0.000045569 0.000038603 19 6 0.000032452 -0.000036846 0.000005474 20 6 0.000019151 0.000024242 -0.000002095 21 6 -0.000055505 -0.000021986 -0.000029358 22 6 0.000030108 0.000049509 0.000147288 23 1 0.000089694 -0.000000843 -0.000010153 24 1 0.000004277 -0.000002674 0.000000515 25 6 0.000003226 -0.000031576 0.000013654 26 1 -0.000000685 0.000000866 -0.000008114 27 1 -0.000010265 0.000011713 0.000003393 28 1 -0.000000998 0.000013314 -0.000009770 29 1 -0.000012021 -0.000005593 -0.000017062 30 1 0.000051026 -0.000011136 0.000138457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188469 RMS 0.000048051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178587 RMS 0.000035705 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 16 out of 31 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= -6.88D-05 DEPred=-6.98D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.6695D+00 3.3022D-01 Trust test= 9.85D-01 RLast= 1.10D-01 DXMaxT set to 9.93D-01 ITU= 1 1 0 Eigenvalues --- 0.00003 0.00138 0.00422 0.00928 0.01600 Eigenvalues --- 0.01684 0.01777 0.01847 0.01981 0.02081 Eigenvalues --- 0.02145 0.02162 0.02191 0.02218 0.02270 Eigenvalues --- 0.02368 0.02449 0.02472 0.02550 0.02628 Eigenvalues --- 0.02688 0.03560 0.06708 0.06779 0.07026 Eigenvalues --- 0.07140 0.12787 0.13063 0.13808 0.14496 Eigenvalues --- 0.14604 0.14920 0.15620 0.15870 0.15944 Eigenvalues --- 0.15998 0.16016 0.16028 0.16051 0.16182 Eigenvalues --- 0.18165 0.20065 0.20394 0.20977 0.22057 Eigenvalues --- 0.22553 0.22971 0.23222 0.24013 0.25448 Eigenvalues --- 0.27393 0.29090 0.31124 0.31436 0.32010 Eigenvalues --- 0.32155 0.33980 0.34138 0.34217 0.34462 Eigenvalues --- 0.34489 0.34605 0.35027 0.35106 0.35360 Eigenvalues --- 0.35411 0.35588 0.35675 0.35863 0.36048 Eigenvalues --- 0.36740 0.40976 0.42198 0.42609 0.43712 Eigenvalues --- 0.45385 0.45868 0.46249 0.47487 0.47936 Eigenvalues --- 0.48691 0.50463 0.892491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.31D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41353 0.41279 0.40639 0.40573 0.40565 D61 A39 A38 A51 A49 1 0.40499 -0.00699 0.00697 -0.00583 0.00561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.12881255D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08785 -0.08785 Iteration 1 RMS(Cart)= 0.00311629 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65040 -0.00003 -0.00008 0.00005 -0.00003 2.65037 R2 2.62195 -0.00002 0.00002 -0.00009 -0.00007 2.62188 R3 2.04272 0.00007 0.00005 0.00012 0.00016 2.04289 R4 2.81218 -0.00018 -0.00016 -0.00013 -0.00029 2.81189 R5 2.65073 -0.00007 -0.00004 -0.00003 -0.00007 2.65066 R6 2.65155 -0.00004 -0.00009 0.00008 -0.00001 2.65154 R7 2.65787 -0.00008 -0.00002 -0.00012 -0.00014 2.65773 R8 2.62028 0.00000 0.00003 -0.00007 -0.00003 2.62025 R9 2.04225 0.00007 0.00004 0.00009 0.00014 2.04239 R10 2.63956 0.00004 0.00000 0.00007 0.00007 2.63964 R11 2.04583 -0.00001 -0.00000 -0.00001 -0.00001 2.04581 R12 2.64221 0.00002 0.00005 -0.00005 -0.00001 2.64220 R13 2.82347 0.00003 0.00000 0.00015 0.00016 2.82363 R14 2.61244 0.00005 -0.00003 0.00014 0.00011 2.61255 R15 2.04562 -0.00000 0.00000 -0.00002 -0.00001 2.04561 R16 2.04242 0.00005 0.00004 0.00006 0.00009 2.04251 R17 2.29979 -0.00003 0.00001 -0.00006 -0.00005 2.29974 R18 2.86568 0.00001 -0.00001 0.00005 0.00003 2.86572 R19 2.06572 -0.00000 0.00000 -0.00001 -0.00001 2.06571 R20 2.05562 0.00001 -0.00000 0.00002 0.00002 2.05564 R21 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R22 2.63597 0.00004 0.00002 0.00005 0.00007 2.63604 R23 2.04991 0.00001 -0.00001 0.00003 0.00003 2.04994 R24 2.63645 0.00003 0.00003 -0.00000 0.00003 2.63648 R25 2.84634 0.00001 -0.00001 0.00005 0.00004 2.84638 R26 2.62137 0.00006 -0.00000 0.00010 0.00010 2.62147 R27 2.05000 -0.00000 0.00000 -0.00001 -0.00001 2.04999 R28 2.04305 0.00005 0.00003 0.00004 0.00007 2.04313 R29 2.06269 0.00000 -0.00001 -0.00000 -0.00002 2.06268 R30 2.06884 0.00001 0.00000 0.00003 0.00003 2.06887 R31 2.06271 0.00002 0.00001 0.00006 0.00006 2.06278 A1 2.12455 -0.00001 -0.00012 0.00011 -0.00001 2.12455 A2 2.10291 -0.00009 -0.00010 -0.00048 -0.00058 2.10233 A3 2.05571 0.00009 0.00024 0.00037 0.00060 2.05630 A4 2.12509 0.00002 -0.00009 0.00019 0.00008 2.12517 A5 2.03160 0.00009 0.00023 0.00001 0.00023 2.03184 A6 2.12649 -0.00011 -0.00010 -0.00020 -0.00032 2.12618 A7 2.12362 -0.00002 -0.00011 0.00010 -0.00002 2.12360 A8 2.12381 -0.00006 -0.00009 -0.00006 -0.00016 2.12365 A9 2.03575 0.00008 0.00024 -0.00004 0.00019 2.03594 A10 2.12431 -0.00001 -0.00012 0.00009 -0.00002 2.12429 A11 2.10166 -0.00007 -0.00010 -0.00039 -0.00050 2.10116 A12 2.05721 0.00008 0.00023 0.00030 0.00052 2.05773 A13 2.11178 -0.00003 -0.00005 -0.00007 -0.00011 2.11167 A14 2.06994 0.00001 0.00004 0.00006 0.00010 2.07004 A15 2.10146 0.00002 0.00001 0.00000 0.00001 2.10148 A16 2.05704 0.00001 0.00009 0.00001 0.00010 2.05714 A17 2.14845 0.00001 -0.00005 0.00007 0.00002 2.14848 A18 2.07769 -0.00002 -0.00005 -0.00007 -0.00012 2.07757 A19 2.11216 -0.00000 -0.00002 0.00002 -0.00000 2.11216 A20 2.06633 0.00000 -0.00003 0.00001 -0.00002 2.06631 A21 2.10470 -0.00000 0.00005 -0.00002 0.00002 2.10472 A22 2.12533 -0.00005 -0.00014 -0.00001 -0.00015 2.12518 A23 2.09979 -0.00004 -0.00011 -0.00021 -0.00032 2.09946 A24 2.05807 0.00009 0.00026 0.00021 0.00047 2.05854 A25 2.10683 -0.00002 -0.00000 -0.00007 -0.00007 2.10676 A26 2.07575 0.00002 0.00001 0.00004 0.00005 2.07580 A27 2.10060 0.00000 -0.00001 0.00002 0.00002 2.10062 A28 1.93646 -0.00000 -0.00001 0.00001 -0.00000 1.93645 A29 1.89723 0.00001 -0.00001 0.00006 0.00005 1.89728 A30 1.93650 0.00000 0.00004 -0.00006 -0.00002 1.93648 A31 1.90929 -0.00000 -0.00002 -0.00001 -0.00002 1.90927 A32 1.87474 0.00000 -0.00002 0.00005 0.00003 1.87478 A33 1.90939 -0.00001 0.00001 -0.00005 -0.00004 1.90935 A34 2.12006 -0.00004 -0.00003 -0.00013 -0.00015 2.11990 A35 2.07719 0.00003 0.00003 0.00021 0.00024 2.07743 A36 2.08593 0.00001 -0.00000 -0.00008 -0.00009 2.08585 A37 2.04546 0.00002 0.00007 0.00007 0.00014 2.04561 A38 2.11889 -0.00001 -0.00004 -0.00004 -0.00009 2.11880 A39 2.11867 -0.00001 -0.00003 -0.00003 -0.00006 2.11861 A40 2.11965 -0.00000 -0.00002 0.00002 -0.00001 2.11965 A41 2.08581 0.00000 -0.00001 -0.00000 -0.00001 2.08579 A42 2.07772 -0.00000 0.00004 -0.00002 0.00002 2.07774 A43 2.12502 -0.00006 -0.00013 -0.00008 -0.00021 2.12481 A44 2.10254 -0.00003 -0.00010 -0.00018 -0.00028 2.10226 A45 2.05562 0.00009 0.00023 0.00026 0.00049 2.05611 A46 1.94452 0.00001 0.00003 0.00004 0.00007 1.94459 A47 1.93671 0.00001 -0.00004 0.00006 0.00003 1.93673 A48 1.94470 -0.00000 0.00003 -0.00008 -0.00005 1.94465 A49 1.87342 0.00000 0.00002 0.00010 0.00012 1.87353 A50 1.88775 -0.00000 0.00001 -0.00003 -0.00003 1.88772 A51 1.87357 -0.00001 -0.00005 -0.00009 -0.00014 1.87343 D1 3.14077 0.00004 0.00163 0.00072 0.00236 -3.14005 D2 -0.00299 0.00001 -0.00098 0.00144 0.00046 -0.00253 D3 -0.00660 0.00007 0.00286 0.00146 0.00432 -0.00228 D4 3.13282 0.00004 0.00025 0.00218 0.00242 3.13525 D5 -0.00139 -0.00000 0.00039 -0.00057 -0.00018 -0.00156 D6 3.13767 -0.00000 0.00043 -0.00056 -0.00013 3.13754 D7 -3.13735 -0.00003 -0.00080 -0.00128 -0.00209 -3.13944 D8 0.00171 -0.00003 -0.00076 -0.00128 -0.00204 -0.00033 D9 3.14159 -0.00004 -0.00000 0.00000 0.00000 -3.14159 D10 -0.00204 -0.00002 0.00259 -0.00093 0.00167 -0.00037 D11 0.00228 -0.00002 0.00276 -0.00076 0.00200 0.00429 D12 -3.14135 0.00001 0.00536 -0.00168 0.00367 -3.13768 D13 0.00280 -0.00001 0.00104 -0.00135 -0.00031 0.00249 D14 -3.13678 0.00003 0.00159 0.00013 0.00172 -3.13505 D15 -3.14097 -0.00004 -0.00158 -0.00063 -0.00221 3.14001 D16 0.00265 0.00000 -0.00102 0.00085 -0.00018 0.00247 D17 3.13954 0.00002 0.00154 0.00007 0.00161 3.14115 D18 -0.00427 0.00006 0.00278 0.00132 0.00409 -0.00017 D19 -0.00011 0.00000 -0.00093 0.00095 0.00003 -0.00008 D20 3.13927 0.00004 0.00031 0.00220 0.00251 -3.14141 D21 -3.13965 -0.00002 -0.00148 0.00001 -0.00147 -3.14112 D22 0.00027 0.00001 -0.00088 0.00100 0.00012 0.00039 D23 0.00001 -0.00000 0.00099 -0.00087 0.00012 0.00012 D24 3.13992 0.00003 0.00159 0.00011 0.00170 -3.14156 D25 0.00004 0.00000 0.00039 -0.00039 0.00001 0.00004 D26 3.14158 0.00001 0.00037 -0.00019 0.00018 -3.14143 D27 -3.13939 -0.00004 -0.00081 -0.00160 -0.00241 3.14138 D28 0.00215 -0.00004 -0.00084 -0.00141 -0.00224 -0.00009 D29 0.00014 -0.00000 0.00013 -0.00030 -0.00017 -0.00004 D30 3.14153 0.00000 0.00002 0.00005 0.00007 -3.14159 D31 -3.14141 -0.00001 0.00015 -0.00050 -0.00035 3.14143 D32 -0.00002 -0.00000 0.00004 -0.00015 -0.00010 -0.00012 D33 -0.00024 0.00000 -0.00007 0.00038 0.00031 0.00008 D34 -3.14150 -0.00000 -0.00040 0.00031 -0.00010 -3.14159 D35 3.14155 -0.00000 0.00004 0.00004 0.00008 -3.14156 D36 0.00029 -0.00001 -0.00030 -0.00003 -0.00033 -0.00004 D37 3.14147 -0.00000 -0.00020 -0.00022 -0.00043 3.14104 D38 -0.00017 -0.00000 -0.00019 -0.00023 -0.00042 -0.00059 D39 -0.00033 0.00000 -0.00031 0.00013 -0.00018 -0.00051 D40 3.14122 0.00000 -0.00031 0.00013 -0.00017 3.14105 D41 0.00017 0.00000 -0.00051 0.00022 -0.00029 -0.00012 D42 -3.13978 -0.00003 -0.00110 -0.00074 -0.00184 3.14156 D43 3.14142 0.00001 -0.00017 0.00030 0.00013 3.14155 D44 0.00147 -0.00002 -0.00076 -0.00067 -0.00142 0.00004 D45 1.04215 -0.00000 0.00024 -0.00041 -0.00016 1.04199 D46 -3.14083 -0.00000 0.00021 -0.00037 -0.00016 -3.14099 D47 -1.04048 -0.00000 0.00024 -0.00043 -0.00019 -1.04067 D48 -2.09948 0.00000 0.00025 -0.00041 -0.00016 -2.09964 D49 0.00072 0.00000 0.00022 -0.00038 -0.00015 0.00057 D50 2.10107 -0.00000 0.00025 -0.00043 -0.00018 2.10088 D51 0.00587 -0.00000 0.00019 -0.00046 -0.00027 0.00560 D52 -3.11676 -0.00000 0.00010 -0.00022 -0.00012 -3.11688 D53 -3.13318 -0.00001 0.00015 -0.00047 -0.00032 -3.13350 D54 0.02739 -0.00001 0.00006 -0.00023 -0.00017 0.02721 D55 -0.00606 0.00000 -0.00013 0.00055 0.00042 -0.00563 D56 3.13349 -0.00001 -0.00049 0.00031 -0.00018 3.13331 D57 3.11657 0.00000 -0.00005 0.00032 0.00027 3.11684 D58 -0.02707 -0.00001 -0.00040 0.00007 -0.00033 -0.02740 D59 -0.52236 -0.00000 0.00095 0.00129 0.00225 -0.52011 D60 1.56406 0.00001 0.00097 0.00148 0.00246 1.56651 D61 -2.63240 -0.00000 0.00090 0.00136 0.00227 -2.63013 D62 2.63901 -0.00000 0.00086 0.00154 0.00240 2.64140 D63 -1.55777 0.00001 0.00088 0.00173 0.00261 -1.55516 D64 0.52896 -0.00000 0.00081 0.00161 0.00242 0.53138 D65 0.00178 0.00000 -0.00051 0.00037 -0.00013 0.00164 D66 3.14140 -0.00003 -0.00105 -0.00106 -0.00211 3.13929 D67 -3.13778 0.00001 -0.00015 0.00062 0.00047 -3.13731 D68 0.00185 -0.00002 -0.00069 -0.00082 -0.00151 0.00033 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.013397 0.001800 NO RMS Displacement 0.003117 0.001200 NO Predicted change in Energy=-1.065549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776160 -1.219309 1.130763 2 6 0 0.031667 -0.090225 1.329863 3 6 0 1.335783 -0.175747 2.041255 4 6 0 2.142479 0.955080 2.239399 5 6 0 3.357606 0.876417 2.902632 6 6 0 3.827068 -0.340810 3.401747 7 6 0 3.032605 -1.475424 3.210886 8 6 0 1.821486 -1.393986 2.549167 9 1 0 1.247655 -2.302069 2.429405 10 1 0 3.388264 -2.423220 3.594259 11 6 0 5.128234 -0.479542 4.123103 12 8 0 5.494988 -1.562211 4.540644 13 6 0 5.988415 0.752412 4.328208 14 1 0 5.451521 1.513054 4.901002 15 1 0 6.888706 0.463679 4.866180 16 1 0 6.265706 1.199487 3.370009 17 1 0 3.939415 1.780802 3.027544 18 1 0 1.827470 1.922199 1.873958 19 6 0 -1.991193 -1.139045 0.465754 20 6 0 -2.468132 0.072150 -0.035609 21 6 0 -1.668679 1.199807 0.153464 22 6 0 -0.453482 1.122273 0.818049 23 1 0 0.119384 2.032408 0.929500 24 1 0 -1.999936 2.159701 -0.228220 25 6 0 -3.801835 0.163463 -0.729625 26 1 0 -4.054286 -0.771817 -1.232558 27 1 0 -4.602384 0.375399 -0.013529 28 1 0 -3.810436 0.962616 -1.473142 29 1 0 -2.579127 -2.040949 0.332902 30 1 0 -0.462496 -2.188276 1.493238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402518 0.000000 3 C 2.525534 1.487989 0.000000 4 C 3.804668 2.524965 1.403136 0.000000 5 C 4.961815 3.803928 2.436552 1.386578 0.000000 6 C 5.207575 4.331347 2.843358 2.422442 1.396836 7 C 4.347321 3.802980 2.436473 2.764681 2.394118 8 C 2.964819 2.527835 1.406410 2.391047 2.763934 9 H 2.637171 2.753157 2.163255 3.383169 3.844295 10 H 4.986045 4.673018 3.416963 3.847147 3.371482 11 C 6.660573 5.824839 4.336942 3.810671 2.542302 12 O 7.146479 6.505669 5.046604 4.782447 3.632959 13 C 7.737624 6.721827 5.266747 4.381258 2.994796 14 H 7.775894 6.685683 5.288620 4.283133 2.963658 15 H 8.691143 7.735072 6.262908 5.446846 4.061347 16 H 7.775132 6.684968 5.287816 4.282408 2.963083 17 H 5.902127 4.653317 3.402903 2.128842 1.082598 18 H 4.147325 2.751509 2.161278 1.080785 2.119704 19 C 1.387438 2.436939 3.805117 4.961696 6.213704 20 C 2.427150 2.853046 4.341035 5.216604 6.574140 21 C 2.757504 2.437062 3.805613 4.351544 5.738122 22 C 2.384307 1.402668 2.526373 2.964321 4.350899 23 H 3.378783 2.161841 2.755281 2.639959 3.964297 24 H 3.842157 3.408401 4.661743 4.969894 6.336584 25 C 3.811536 4.359080 5.847047 6.691534 8.059726 26 H 4.065912 4.870891 6.334508 7.310031 8.645959 27 H 4.300289 4.847261 6.307751 7.134766 8.492141 28 H 4.554992 4.871044 6.334858 7.015712 8.398551 29 H 2.135969 3.408152 4.660898 5.908002 7.096431 30 H 1.081050 2.161644 2.753979 4.150101 5.096264 6 7 8 9 10 6 C 0.000000 7 C 1.398194 0.000000 8 C 2.420419 1.382503 0.000000 9 H 3.383098 2.116625 1.080851 0.000000 10 H 2.136829 1.082490 2.146237 2.440034 0.000000 11 C 1.494201 2.493107 3.774661 4.609676 2.661777 12 O 2.360268 2.799842 4.181972 4.800474 2.464805 13 C 2.593239 3.866325 5.013513 5.950639 4.169425 14 H 2.885035 4.199839 5.211445 6.191643 4.632371 15 H 3.487893 4.622730 5.873345 6.738597 4.712225 16 H 2.884524 4.199215 5.210659 6.190837 4.631842 17 H 2.157288 3.385104 3.846264 4.926782 4.277702 18 H 3.384337 3.844941 3.384232 4.299901 4.927289 19 C 6.565774 5.734758 4.352256 3.962158 6.354149 20 C 7.184392 6.572124 5.218376 5.051761 7.328041 21 C 6.567196 6.213434 4.964716 5.093923 7.109013 22 C 5.209531 4.962510 3.808387 4.149272 5.919196 23 H 5.048870 5.098673 4.154594 4.723389 6.135074 24 H 7.306379 7.097045 5.911500 6.125129 8.040348 25 C 8.690378 8.057490 6.693121 6.446369 8.779773 26 H 9.153048 8.394241 7.015215 6.622857 9.023128 27 H 9.123197 8.492082 7.138925 6.881840 9.203198 28 H 9.153957 8.643574 7.311026 7.174422 9.432058 29 H 7.303945 6.331994 4.969486 4.371244 6.811192 30 H 5.045383 3.959066 2.638647 1.952940 4.392931 11 12 13 14 15 11 C 0.000000 12 O 1.216972 0.000000 13 C 1.516472 2.376148 0.000000 14 H 2.163349 3.096612 1.093126 0.000000 15 H 2.130983 2.480455 1.087798 1.779860 0.000000 16 H 2.163360 3.096993 1.093120 1.762147 1.779907 17 H 2.778974 3.985601 2.635852 2.422396 3.716681 18 H 4.660693 5.718655 4.970434 4.739635 6.057787 19 C 8.031027 8.533856 9.064784 9.060853 10.039178 20 C 8.677789 9.328692 9.540379 9.442840 10.570300 21 C 8.048370 8.842749 8.732682 8.563555 9.796959 22 C 6.681672 7.513219 7.345478 7.189734 8.410044 23 H 6.449618 7.406670 6.901821 6.668901 7.986369 24 H 8.758448 9.631644 9.303507 9.069249 10.384476 25 C 10.183740 10.825183 11.035286 10.915583 12.070245 26 H 10.634247 11.186742 11.580209 11.541298 12.588492 27 H 10.607902 11.245076 11.452417 11.248461 12.484571 28 H 10.644135 11.363595 11.389352 11.256844 12.446188 29 H 8.729664 9.117325 9.857389 9.898979 10.791832 30 H 6.410322 6.720882 7.635375 7.764554 8.511743 16 17 18 19 20 16 H 0.000000 17 H 2.422156 0.000000 18 H 4.739032 2.410615 0.000000 19 C 9.059791 7.089456 5.092783 0.000000 20 C 9.441877 7.304728 5.051863 1.394930 0.000000 21 C 8.561578 6.328397 3.962954 2.381548 1.395164 22 C 7.187903 4.961156 2.637720 2.757214 2.426995 23 H 6.665367 4.365516 1.954918 3.837670 3.386633 24 H 9.065875 6.783763 4.373167 3.370964 2.148063 25 C 10.919511 8.755516 6.446772 2.530589 1.506241 26 H 11.470479 9.410823 7.176574 2.697308 2.158901 27 H 11.412398 9.175272 6.877370 3.056398 2.155801 28 H 11.182167 8.999211 6.626452 3.389092 2.158984 29 H 9.897248 8.022361 6.123683 1.084780 2.147862 30 H 7.763241 6.122459 4.720688 2.119794 3.386661 21 22 23 24 25 21 C 0.000000 22 C 1.387223 0.000000 23 H 2.119581 1.081176 0.000000 24 H 1.084809 2.135990 2.418271 0.000000 25 C 2.530654 3.811309 4.649904 2.735546 0.000000 26 H 3.391088 4.556134 5.473362 3.717909 1.091523 27 H 3.051911 4.296828 5.092158 3.162683 1.094800 28 H 2.699858 4.067455 4.728702 2.502150 1.091576 29 H 3.370996 3.841837 4.922411 4.277357 2.735582 30 H 3.837835 3.378713 4.297739 4.922605 4.650051 26 27 28 29 30 26 H 0.000000 27 H 1.761405 0.000000 28 H 1.767937 1.761384 0.000000 29 H 2.497490 3.170540 3.714744 0.000000 30 H 4.726233 5.097200 5.471401 2.418308 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2434327 0.2019127 0.1856678 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3085053730 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000860 0.000835 0.000832 Rot= 1.000000 -0.000144 -0.000075 -0.000065 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) = -655.456385259 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0043 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 -0.000029382 0.000003020 0.000004841 2 6 0.000025573 -0.000027216 -0.000024420 3 6 0.000009477 0.000008266 -0.000046962 4 6 0.000001990 0.000000519 0.000024525 5 6 -0.000007264 0.000006247 -0.000003002 6 6 0.000000757 -0.000007665 0.000003422 7 6 0.000011044 0.000007281 0.000000407 8 6 -0.000018466 0.000003385 0.000010697 9 1 -0.000000143 -0.000002756 -0.000003670 10 1 -0.000003013 -0.000001220 -0.000000179 11 6 -0.000001223 -0.000009244 -0.000000797 12 8 -0.000000038 0.000002083 -0.000000927 13 6 -0.000001510 0.000004072 -0.000001358 14 1 -0.000001101 -0.000000830 0.000000530 15 1 0.000000479 -0.000000151 -0.000000288 16 1 0.000000858 -0.000000887 -0.000000086 17 1 0.000000378 0.000000709 -0.000004821 18 1 -0.000008470 0.000003510 0.000008314 19 6 0.000010964 -0.000010601 -0.000000077 20 6 -0.000000658 0.000006271 0.000009862 21 6 -0.000009013 -0.000005651 -0.000011251 22 6 0.000012127 0.000007383 0.000018248 23 1 0.000000212 0.000002517 -0.000001229 24 1 -0.000001986 0.000001860 0.000002845 25 6 0.000004160 0.000005369 0.000004531 26 1 0.000000566 -0.000000377 -0.000002073 27 1 -0.000001021 0.000000082 -0.000000913 28 1 0.000000137 0.000000530 -0.000003109 29 1 0.000000914 0.000000135 0.000000327 30 1 0.000003654 0.000003362 0.000016613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046962 RMS 0.000009746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027325 RMS 0.000005435 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 16 out of 31 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-06 DEPred=-1.07D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.6695D+00 3.7959D-02 Trust test= 1.08D+00 RLast= 1.27D-02 DXMaxT set to 9.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00003 0.00138 0.00422 0.00916 0.01605 Eigenvalues --- 0.01681 0.01774 0.01846 0.01895 0.02071 Eigenvalues --- 0.02145 0.02161 0.02191 0.02220 0.02268 Eigenvalues --- 0.02347 0.02445 0.02465 0.02550 0.02628 Eigenvalues --- 0.02688 0.03560 0.06705 0.06779 0.07026 Eigenvalues --- 0.07140 0.12726 0.13094 0.13810 0.14497 Eigenvalues --- 0.14621 0.14918 0.15594 0.15870 0.15946 Eigenvalues --- 0.15998 0.16015 0.16027 0.16051 0.16178 Eigenvalues --- 0.18062 0.20105 0.20408 0.20932 0.22053 Eigenvalues --- 0.22532 0.22971 0.23222 0.23999 0.25450 Eigenvalues --- 0.27400 0.29106 0.31127 0.31435 0.31912 Eigenvalues --- 0.32154 0.33887 0.34137 0.34217 0.34462 Eigenvalues --- 0.34489 0.34604 0.35028 0.35106 0.35360 Eigenvalues --- 0.35412 0.35588 0.35674 0.35866 0.36048 Eigenvalues --- 0.36677 0.40981 0.42198 0.42604 0.43714 Eigenvalues --- 0.45387 0.45835 0.46274 0.47427 0.47935 Eigenvalues --- 0.48707 0.50461 0.892471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.31D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41351 0.41279 0.40638 0.40572 0.40567 D61 A39 A38 A51 A49 1 0.40501 -0.00699 0.00699 -0.00582 0.00560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.15775073D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18994 -0.20350 0.01355 Iteration 1 RMS(Cart)= 0.00028683 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65037 0.00000 0.00001 -0.00001 0.00000 2.65038 R2 2.62188 -0.00001 -0.00002 -0.00001 -0.00002 2.62185 R3 2.04289 0.00000 0.00002 -0.00001 0.00001 2.04290 R4 2.81189 -0.00002 -0.00003 -0.00003 -0.00006 2.81183 R5 2.65066 -0.00000 -0.00001 0.00001 0.00000 2.65066 R6 2.65154 -0.00000 0.00001 -0.00001 0.00000 2.65155 R7 2.65773 -0.00001 -0.00002 0.00001 -0.00001 2.65772 R8 2.62025 -0.00001 -0.00001 -0.00001 -0.00002 2.62023 R9 2.04239 0.00000 0.00002 -0.00001 0.00001 2.04240 R10 2.63964 0.00001 0.00001 0.00001 0.00002 2.63966 R11 2.04581 0.00000 -0.00000 0.00000 0.00000 2.04581 R12 2.64220 -0.00000 -0.00001 -0.00001 -0.00001 2.64219 R13 2.82363 -0.00000 0.00003 -0.00004 -0.00001 2.82362 R14 2.61255 0.00000 0.00002 -0.00001 0.00001 2.61256 R15 2.04561 -0.00000 -0.00000 0.00000 0.00000 2.04561 R16 2.04251 0.00000 0.00001 -0.00001 0.00001 2.04252 R17 2.29974 -0.00000 -0.00001 0.00001 -0.00000 2.29974 R18 2.86572 0.00000 0.00001 -0.00000 0.00001 2.86572 R19 2.06571 0.00000 -0.00000 0.00000 -0.00000 2.06571 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R22 2.63604 0.00001 0.00001 0.00001 0.00002 2.63606 R23 2.04994 -0.00000 0.00001 -0.00001 -0.00000 2.04993 R24 2.63648 -0.00000 0.00000 -0.00001 -0.00001 2.63647 R25 2.84638 -0.00000 0.00001 -0.00001 -0.00001 2.84638 R26 2.62147 0.00001 0.00002 -0.00001 0.00001 2.62149 R27 2.04999 0.00000 -0.00000 0.00001 0.00000 2.05000 R28 2.04313 0.00000 0.00001 -0.00001 0.00000 2.04313 R29 2.06268 0.00000 -0.00000 0.00000 -0.00000 2.06268 R30 2.06887 0.00000 0.00001 -0.00001 -0.00000 2.06887 R31 2.06278 0.00000 0.00001 0.00000 0.00001 2.06279 A1 2.12455 0.00000 0.00002 -0.00001 0.00001 2.12455 A2 2.10233 -0.00001 -0.00010 0.00001 -0.00009 2.10224 A3 2.05630 0.00001 0.00008 0.00000 0.00008 2.05638 A4 2.12517 0.00000 0.00003 0.00000 0.00003 2.12520 A5 2.03184 0.00001 0.00001 0.00002 0.00003 2.03186 A6 2.12618 -0.00001 -0.00004 -0.00002 -0.00006 2.12612 A7 2.12360 0.00001 0.00001 0.00003 0.00004 2.12364 A8 2.12365 -0.00001 -0.00002 -0.00003 -0.00005 2.12360 A9 2.03594 0.00000 -0.00000 0.00000 0.00000 2.03594 A10 2.12429 0.00000 0.00001 -0.00001 0.00000 2.12429 A11 2.10116 -0.00000 -0.00008 0.00005 -0.00002 2.10114 A12 2.05773 0.00000 0.00006 -0.00004 0.00002 2.05776 A13 2.11167 -0.00000 -0.00001 0.00001 -0.00001 2.11166 A14 2.07004 -0.00000 0.00001 -0.00003 -0.00001 2.07003 A15 2.10148 0.00000 0.00000 0.00002 0.00002 2.10149 A16 2.05714 0.00000 0.00000 -0.00000 0.00000 2.05714 A17 2.14848 0.00000 0.00001 -0.00001 0.00000 2.14848 A18 2.07757 -0.00000 -0.00002 0.00001 -0.00000 2.07757 A19 2.11216 0.00000 0.00000 -0.00000 0.00000 2.11216 A20 2.06631 0.00000 0.00000 0.00002 0.00002 2.06632 A21 2.10472 -0.00000 -0.00000 -0.00002 -0.00002 2.10470 A22 2.12518 -0.00000 -0.00001 0.00000 -0.00001 2.12517 A23 2.09946 0.00000 -0.00004 0.00005 0.00000 2.09947 A24 2.05854 0.00000 0.00005 -0.00005 0.00000 2.05854 A25 2.10676 0.00000 -0.00001 0.00003 0.00002 2.10678 A26 2.07580 -0.00001 0.00001 -0.00004 -0.00003 2.07577 A27 2.10062 0.00000 0.00000 0.00001 0.00001 2.10063 A28 1.93645 -0.00000 0.00000 -0.00001 -0.00001 1.93644 A29 1.89728 0.00000 0.00001 -0.00001 -0.00000 1.89728 A30 1.93648 0.00000 -0.00001 0.00001 -0.00000 1.93648 A31 1.90927 0.00000 -0.00000 0.00001 0.00001 1.90928 A32 1.87478 0.00000 0.00001 0.00000 0.00001 1.87479 A33 1.90935 -0.00000 -0.00001 -0.00000 -0.00001 1.90934 A34 2.11990 -0.00001 -0.00003 -0.00000 -0.00003 2.11987 A35 2.07743 0.00000 0.00004 -0.00002 0.00002 2.07745 A36 2.08585 0.00000 -0.00002 0.00002 0.00001 2.08586 A37 2.04561 0.00001 0.00002 0.00001 0.00003 2.04564 A38 2.11880 0.00000 -0.00001 0.00004 0.00003 2.11883 A39 2.11861 -0.00001 -0.00001 -0.00004 -0.00005 2.11856 A40 2.11965 -0.00000 0.00000 -0.00000 0.00000 2.11965 A41 2.08579 0.00000 -0.00000 -0.00000 -0.00000 2.08579 A42 2.07774 0.00000 -0.00000 0.00000 0.00000 2.07774 A43 2.12481 -0.00001 -0.00002 -0.00001 -0.00003 2.12478 A44 2.10226 0.00001 -0.00004 0.00007 0.00003 2.10229 A45 2.05611 0.00000 0.00006 -0.00006 0.00000 2.05611 A46 1.94459 -0.00000 0.00001 -0.00002 -0.00002 1.94457 A47 1.93673 0.00000 0.00001 0.00002 0.00004 1.93677 A48 1.94465 0.00000 -0.00001 0.00001 -0.00001 1.94464 A49 1.87353 -0.00000 0.00002 0.00000 0.00002 1.87355 A50 1.88772 -0.00000 -0.00001 -0.00002 -0.00003 1.88769 A51 1.87343 -0.00000 -0.00002 0.00001 -0.00000 1.87343 D1 -3.14005 -0.00000 0.00020 -0.00005 0.00015 -3.13990 D2 -0.00253 0.00001 0.00024 -0.00007 0.00017 -0.00236 D3 -0.00228 -0.00000 0.00038 0.00001 0.00039 -0.00189 D4 3.13525 0.00001 0.00042 -0.00001 0.00041 3.13566 D5 -0.00156 -0.00000 -0.00009 -0.00002 -0.00012 -0.00168 D6 3.13754 -0.00000 -0.00009 0.00006 -0.00003 3.13751 D7 -3.13944 -0.00001 -0.00027 -0.00008 -0.00035 -3.13979 D8 -0.00033 -0.00001 -0.00027 0.00000 -0.00027 -0.00059 D9 -3.14159 0.00003 0.00000 0.00000 -0.00000 -3.14159 D10 -0.00037 0.00001 -0.00008 0.00003 -0.00005 -0.00042 D11 0.00429 0.00001 -0.00005 0.00002 -0.00002 0.00426 D12 -3.13768 0.00000 -0.00013 0.00005 -0.00008 -3.13775 D13 0.00249 -0.00001 -0.00022 0.00009 -0.00013 0.00236 D14 -3.13505 -0.00001 0.00008 -0.00011 -0.00002 -3.13508 D15 3.14001 0.00000 -0.00018 0.00007 -0.00011 3.13990 D16 0.00247 0.00001 0.00012 -0.00013 -0.00000 0.00247 D17 3.14115 -0.00000 0.00007 0.00007 0.00014 3.14129 D18 -0.00017 -0.00000 0.00035 -0.00003 0.00032 0.00015 D19 -0.00008 0.00001 0.00015 0.00004 0.00018 0.00010 D20 -3.14141 0.00001 0.00043 -0.00006 0.00037 -3.14104 D21 -3.14112 0.00000 -0.00005 -0.00008 -0.00013 -3.14125 D22 0.00039 0.00001 0.00016 -0.00009 0.00007 0.00045 D23 0.00012 -0.00001 -0.00013 -0.00005 -0.00018 -0.00006 D24 -3.14156 -0.00000 0.00008 -0.00006 0.00002 -3.14154 D25 0.00004 -0.00000 -0.00006 -0.00001 -0.00007 -0.00003 D26 -3.14143 -0.00000 -0.00002 -0.00010 -0.00012 -3.14155 D27 3.14138 -0.00001 -0.00033 0.00008 -0.00025 3.14113 D28 -0.00009 -0.00001 -0.00030 -0.00000 -0.00030 -0.00039 D29 -0.00004 -0.00000 -0.00005 -0.00000 -0.00006 -0.00009 D30 -3.14159 -0.00000 0.00001 -0.00006 -0.00005 3.14154 D31 3.14143 -0.00000 -0.00009 0.00009 -0.00000 3.14143 D32 -0.00012 -0.00000 -0.00003 0.00002 -0.00000 -0.00012 D33 0.00008 0.00000 0.00007 -0.00001 0.00006 0.00014 D34 -3.14159 0.00000 0.00004 0.00002 0.00006 -3.14153 D35 -3.14156 0.00000 0.00001 0.00005 0.00006 -3.14150 D36 -0.00004 0.00000 -0.00002 0.00008 0.00006 0.00002 D37 3.14104 -0.00000 -0.00005 0.00018 0.00013 3.14118 D38 -0.00059 0.00000 -0.00005 0.00020 0.00015 -0.00044 D39 -0.00051 0.00000 0.00001 0.00012 0.00014 -0.00037 D40 3.14105 0.00000 0.00001 0.00014 0.00015 3.14120 D41 -0.00012 0.00000 0.00002 0.00003 0.00006 -0.00006 D42 3.14156 -0.00000 -0.00018 0.00005 -0.00014 3.14142 D43 3.14155 0.00000 0.00005 0.00001 0.00006 -3.14158 D44 0.00004 -0.00000 -0.00015 0.00002 -0.00014 -0.00009 D45 1.04199 -0.00000 -0.00007 -0.00004 -0.00011 1.04189 D46 -3.14099 -0.00000 -0.00006 -0.00004 -0.00010 -3.14109 D47 -1.04067 -0.00000 -0.00007 -0.00004 -0.00011 -1.04078 D48 -2.09964 0.00000 -0.00007 -0.00002 -0.00009 -2.09973 D49 0.00057 0.00000 -0.00006 -0.00002 -0.00008 0.00048 D50 2.10088 -0.00000 -0.00007 -0.00002 -0.00010 2.10079 D51 0.00560 -0.00000 -0.00008 0.00009 0.00001 0.00561 D52 -3.11688 -0.00000 -0.00004 -0.00005 -0.00009 -3.11697 D53 -3.13350 -0.00000 -0.00008 0.00001 -0.00007 -3.13357 D54 0.02721 -0.00000 -0.00004 -0.00014 -0.00018 0.02704 D55 -0.00563 0.00000 0.00010 -0.00007 0.00003 -0.00560 D56 3.13331 0.00000 0.00004 0.00005 0.00009 3.13340 D57 3.11684 0.00000 0.00006 0.00008 0.00014 3.11698 D58 -0.02740 0.00000 -0.00000 0.00020 0.00020 -0.02720 D59 -0.52011 -0.00000 0.00028 0.00038 0.00066 -0.51945 D60 1.56651 0.00000 0.00032 0.00038 0.00070 1.56721 D61 -2.63013 0.00000 0.00029 0.00042 0.00071 -2.62942 D62 2.64140 -0.00000 0.00032 0.00023 0.00055 2.64195 D63 -1.55516 -0.00000 0.00036 0.00023 0.00059 -1.55457 D64 0.53138 0.00000 0.00033 0.00027 0.00060 0.53198 D65 0.00164 0.00000 0.00005 -0.00002 0.00003 0.00167 D66 3.13929 0.00000 -0.00024 0.00017 -0.00007 3.13922 D67 -3.13731 0.00000 0.00011 -0.00015 -0.00003 -3.13734 D68 0.00033 -0.00000 -0.00018 0.00005 -0.00013 0.00020 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.579168D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4025 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3874 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = 0.0 ! ! R5 R(2,22) 1.4027 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4031 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4064 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0808 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3982 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4942 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3825 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0809 -DE/DX = 0.0 ! ! R17 R(11,12) 1.217 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3949 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3952 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5062 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3872 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0812 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0915 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.7275 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.4546 -DE/DX = 0.0 ! ! A3 A(19,1,30) 117.8176 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7631 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.4156 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.8209 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6731 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.6761 -DE/DX = 0.0 ! ! A9 A(4,3,8) 116.6508 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.7126 -DE/DX = 0.0 ! ! A11 A(3,4,18) 120.3879 -DE/DX = 0.0 ! ! A12 A(5,4,18) 117.8995 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9896 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.6047 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4057 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.8655 -DE/DX = 0.0 ! ! A17 A(5,6,11) 123.0986 -DE/DX = 0.0 ! ! A18 A(7,6,11) 119.0359 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.0177 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3906 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.5917 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.7638 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.2904 -DE/DX = 0.0 ! ! A24 A(7,8,9) 117.9458 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7085 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9348 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3567 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9507 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.7059 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.952 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.393 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4167 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3977 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.4615 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.0281 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.5103 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.2048 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.3985 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.3874 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.4469 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.5071 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.0458 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.7427 -DE/DX = 0.0 ! ! A44 A(2,22,23) 120.4506 -DE/DX = 0.0 ! ! A45 A(21,22,23) 117.8063 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4166 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9667 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4201 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3455 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1585 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3399 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.9117 -DE/DX = 0.0 ! ! D2 D(19,1,2,22) -0.1448 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -0.1305 -DE/DX = 0.0 ! ! D4 D(30,1,2,22) 179.6364 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) -0.0896 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) 179.7681 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) -179.8764 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -0.0187 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -0.0213 -DE/DX = 0.0 ! ! D11 D(22,2,3,4) 0.2457 -DE/DX = 0.0 ! ! D12 D(22,2,3,8) -179.7756 -DE/DX = 0.0 ! ! D13 D(1,2,22,21) 0.1426 -DE/DX = 0.0 ! ! D14 D(1,2,22,23) -179.6253 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) 179.9093 -DE/DX = 0.0 ! ! D16 D(3,2,22,23) 0.1415 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.9749 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) -0.0099 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.0047 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) -179.9896 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.9727 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.0221 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.0069 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -179.9983 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0025 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) -179.9904 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) 179.9877 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) -0.0052 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0022 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 180.0003 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.9907 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) -0.0069 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.0043 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.9999 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) -179.998 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.0023 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) 179.9685 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0336 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.029 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.9689 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.007 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 179.9981 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -180.0026 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.0025 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.7018 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9654 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.626 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3004 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0324 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3718 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3206 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.5838 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.5364 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 1.5592 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.3229 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.5253 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.5817 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.5701 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -29.8001 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 89.7546 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -150.6955 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 151.3413 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.104 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 30.4459 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.0942 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.868 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.7546 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03908249 RMS(Int)= 0.01311698 Iteration 2 RMS(Cart)= 0.00199135 RMS(Int)= 0.01310114 Iteration 3 RMS(Cart)= 0.00001776 RMS(Int)= 0.01310114 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.01310114 Iteration 1 RMS(Cart)= 0.02402834 RMS(Int)= 0.00768988 Iteration 2 RMS(Cart)= 0.01410836 RMS(Int)= 0.00857087 Iteration 3 RMS(Cart)= 0.00827879 RMS(Int)= 0.00975803 Iteration 4 RMS(Cart)= 0.00485728 RMS(Int)= 0.01061064 Iteration 5 RMS(Cart)= 0.00284965 RMS(Int)= 0.01115161 Iteration 6 RMS(Cart)= 0.00167177 RMS(Int)= 0.01148087 Iteration 7 RMS(Cart)= 0.00098075 RMS(Int)= 0.01167775 Iteration 8 RMS(Cart)= 0.00057535 RMS(Int)= 0.01179446 Iteration 9 RMS(Cart)= 0.00033752 RMS(Int)= 0.01186333 Iteration 10 RMS(Cart)= 0.00019801 RMS(Int)= 0.01190387 Iteration 11 RMS(Cart)= 0.00011616 RMS(Int)= 0.01192770 Iteration 12 RMS(Cart)= 0.00006814 RMS(Int)= 0.01194169 Iteration 13 RMS(Cart)= 0.00003998 RMS(Int)= 0.01194991 Iteration 14 RMS(Cart)= 0.00002345 RMS(Int)= 0.01195473 Iteration 15 RMS(Cart)= 0.00001376 RMS(Int)= 0.01195756 Iteration 16 RMS(Cart)= 0.00000807 RMS(Int)= 0.01195922 Iteration 17 RMS(Cart)= 0.00000473 RMS(Int)= 0.01196019 Iteration 18 RMS(Cart)= 0.00000278 RMS(Int)= 0.01196076 Iteration 19 RMS(Cart)= 0.00000163 RMS(Int)= 0.01196110 Iteration 20 RMS(Cart)= 0.00000096 RMS(Int)= 0.01196129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786771 -1.211501 1.156375 2 6 0 0.084565 -0.113686 1.229178 3 6 0 1.393552 -0.198089 1.931641 4 6 0 2.150094 0.948523 2.220683 5 6 0 3.345914 0.877731 2.919055 6 6 0 3.837531 -0.345180 3.380917 7 6 0 3.080968 -1.492256 3.123111 8 6 0 1.889003 -1.418102 2.426548 9 1 0 1.339794 -2.334899 2.264306 10 1 0 3.448161 -2.443470 3.486697 11 6 0 5.118910 -0.476065 4.138354 12 8 0 5.504247 -1.564048 4.524292 13 6 0 5.935353 0.770666 4.420310 14 1 0 5.358230 1.491927 5.005062 15 1 0 6.826398 0.486043 4.975620 16 1 0 6.229504 1.264012 3.490104 17 1 0 3.892620 1.793678 3.105148 18 1 0 1.811779 1.922390 1.895981 19 6 0 -2.028008 -1.120356 0.542955 20 6 0 -2.478204 0.076499 -0.014088 21 6 0 -1.627915 1.179469 0.071896 22 6 0 -0.386468 1.090534 0.684777 23 1 0 0.220969 1.984352 0.725241 24 1 0 -1.941662 2.130035 -0.346383 25 6 0 -3.838771 0.182236 -0.651896 26 1 0 -4.152055 -0.770540 -1.083524 27 1 0 -4.595536 0.471430 0.084989 28 1 0 -3.850522 0.934444 -1.443094 29 1 0 -2.660296 -2.001296 0.500025 30 1 0 -0.501077 -2.166163 1.575969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403469 0.000000 3 C 2.526233 1.487960 0.000000 4 C 3.797846 2.525427 1.403788 0.000000 5 C 4.954898 3.804601 2.438051 1.386622 0.000000 6 C 5.204159 4.332242 2.845183 2.422241 1.396608 7 C 4.348135 3.803403 2.437589 2.763748 2.393465 8 C 2.969140 2.528081 1.406711 2.389867 2.763331 9 H 2.647983 2.753339 2.163218 3.382210 3.843722 10 H 4.988266 4.673122 3.417799 3.846217 3.370912 11 C 6.656586 5.825741 4.338795 3.810614 2.542237 12 O 7.144513 6.506480 5.048316 4.782256 3.632832 13 C 7.731055 6.722881 5.268768 4.381572 2.995067 14 H 7.738343 6.681829 5.293462 4.282545 2.962782 15 H 8.684966 7.736137 6.264955 5.447145 4.061607 16 H 7.797600 6.691047 5.287057 4.283988 2.964861 17 H 5.892837 4.653879 3.404350 2.129076 1.082810 18 H 4.137723 2.751999 2.161623 1.080881 2.119330 19 C 1.387538 2.438699 3.806061 4.954954 6.206226 20 C 2.426906 2.854762 4.341861 5.213039 6.570057 21 C 2.756874 2.438059 3.805992 4.352467 5.739018 22 C 2.383697 1.402992 2.526596 2.968724 4.355222 23 H 3.378594 2.162018 2.755612 2.651568 3.975262 24 H 3.841603 3.409145 4.661889 4.972752 6.339543 25 C 3.811437 4.361029 5.847779 6.686211 8.053267 26 H 4.066538 4.871241 6.338192 7.320522 8.657769 27 H 4.299630 4.853337 6.302980 7.091709 8.441780 28 H 4.555095 4.870782 6.338121 7.030708 8.415477 29 H 2.136508 3.410132 4.662056 5.899318 7.086258 30 H 1.081231 2.162384 2.754893 4.140728 5.086109 6 7 8 9 10 6 C 0.000000 7 C 1.398082 0.000000 8 C 2.420484 1.382562 0.000000 9 H 3.382970 2.116431 1.080957 0.000000 10 H 2.136730 1.082512 2.146222 2.439516 0.000000 11 C 1.494247 2.493305 3.774919 4.609667 2.662093 12 O 2.360273 2.800132 4.182322 4.800460 2.465253 13 C 2.593513 3.866659 5.013855 5.950802 4.169943 14 H 2.885366 4.199168 5.210810 6.189036 4.630458 15 H 3.488171 4.623170 5.873790 6.738825 4.712900 16 H 2.884953 4.200592 5.211989 6.193868 4.634792 17 H 2.157267 3.384740 3.845844 4.926366 4.277446 18 H 3.383870 3.844020 3.383245 4.299179 4.926342 19 C 6.561972 5.735604 4.356553 3.972437 6.356467 20 C 7.182784 6.573234 5.221402 5.057967 7.329907 21 C 6.568505 6.214628 4.965931 5.095560 7.110069 22 C 5.212735 4.963807 3.808515 4.148310 5.919824 23 H 5.055576 5.100605 4.153730 4.719790 6.135634 24 H 7.308798 7.098253 5.912057 6.125298 8.041122 25 C 8.687195 8.058374 6.696663 6.454281 8.781894 26 H 9.162185 8.398409 7.016717 6.619334 9.024904 27 H 9.091018 8.486163 7.148600 6.917590 9.207026 28 H 9.165952 8.647812 7.311002 7.167482 9.433128 29 H 7.298220 6.332599 4.974709 4.384598 6.813881 30 H 5.039576 3.959652 2.644912 1.972583 4.395937 11 12 13 14 15 11 C 0.000000 12 O 1.217021 0.000000 13 C 1.516713 2.376459 0.000000 14 H 2.163666 3.097006 1.093262 0.000000 15 H 2.131240 2.480858 1.087815 1.779940 0.000000 16 H 2.163681 3.097332 1.093251 1.762430 1.779965 17 H 2.779035 3.985679 2.636088 2.418417 3.716938 18 H 4.660251 5.718180 4.970167 4.735926 6.057530 19 C 8.026235 8.531282 9.056763 9.016149 10.031428 20 C 8.675497 9.327798 9.535916 9.413023 10.566009 21 C 8.049628 8.844119 8.733775 8.558036 9.798099 22 C 6.685103 7.515929 7.349962 7.199134 8.414403 23 H 6.456997 7.411947 6.912362 6.704536 7.996396 24 H 8.761067 9.633861 9.306804 9.073785 10.387748 25 C 10.179386 10.822865 11.027558 10.876640 12.062631 26 H 10.644506 11.194705 11.594106 11.516734 12.602327 27 H 10.568727 11.218565 11.392286 11.150157 12.424938 28 H 10.657993 11.373823 11.409193 11.255693 12.465857 29 H 8.722374 9.112940 9.845689 9.838431 10.780314 30 H 6.403631 6.717072 7.625147 7.711795 8.501983 16 17 18 19 20 16 H 0.000000 17 H 2.426883 0.000000 18 H 4.742466 2.410094 0.000000 19 C 9.086110 7.078861 5.082612 0.000000 20 C 9.461169 7.298338 5.045754 1.394789 0.000000 21 C 8.569149 6.328837 3.963674 2.381421 1.395323 22 C 7.188257 4.966206 2.644105 2.757318 2.427352 23 H 6.653258 4.379650 1.976145 3.838012 3.387041 24 H 9.068439 6.787124 4.377172 3.370967 2.148326 25 C 10.940593 8.745658 6.438053 2.530470 1.506361 26 H 11.525373 9.425337 7.190037 2.698032 2.159385 27 H 11.375610 9.105960 6.814593 3.055440 2.156127 28 H 11.227287 9.021144 6.647339 3.389417 2.159024 29 H 9.931332 8.008071 6.110930 1.085213 2.148186 30 H 7.792992 6.109280 4.708288 2.119517 3.386274 21 22 23 24 25 21 C 0.000000 22 C 1.387344 0.000000 23 H 2.119686 1.081447 0.000000 24 H 1.084883 2.135997 2.417969 0.000000 25 C 2.531054 3.811837 4.650336 2.736107 0.000000 26 H 3.392464 4.557425 5.475801 3.720557 1.091893 27 H 3.050946 4.296428 5.088967 3.159130 1.095137 28 H 2.700966 4.068399 4.730859 2.505186 1.091764 29 H 3.371405 3.842374 4.923190 4.277936 2.735606 30 H 3.837349 3.378377 4.297891 4.922199 4.649577 26 27 28 29 30 26 H 0.000000 27 H 1.761983 0.000000 28 H 1.768384 1.761949 0.000000 29 H 2.499547 3.167299 3.716305 0.000000 30 H 4.727611 5.093576 5.472412 2.418070 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2351672 0.2019027 0.1858418 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.2214942681 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.30D-06 NBF= 516 NBsUse= 511 1.00D-06 EigRej= 7.80D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.016402 -0.004280 -0.031079 Rot= 1.000000 -0.000522 -0.000003 -0.000313 Ang= -0.07 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) = -655.456129592 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0043 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 0.001793960 -0.000826392 -0.002296506 2 6 -0.003103073 0.001390697 0.004319595 3 6 -0.002270439 0.000625700 0.005746335 4 6 0.000985582 -0.000163414 -0.002876146 5 6 0.000096487 0.000114799 -0.000208891 6 6 0.000023753 -0.000050606 0.000016406 7 6 -0.000093780 -0.000032776 0.000148570 8 6 0.000820681 -0.000529557 -0.002255181 9 1 0.000257039 -0.000166605 -0.000905835 10 1 -0.000034119 0.000006530 0.000007320 11 6 0.000054162 -0.000042559 0.000089331 12 8 -0.000011208 0.000117769 -0.000059098 13 6 -0.000062458 -0.000004782 -0.000045908 14 1 0.000045442 -0.000058618 -0.000050120 15 1 -0.000014938 -0.000009450 -0.000001800 16 1 -0.000042225 -0.000035541 0.000067037 17 1 -0.000188058 -0.000086519 0.000097165 18 1 -0.000353347 0.000053647 0.000152151 19 6 0.000052787 -0.000106017 -0.000015090 20 6 0.000027031 0.000127447 0.000002531 21 6 -0.000123036 -0.000027282 0.000167339 22 6 0.001328683 -0.000410163 -0.001897827 23 1 0.000541447 -0.000281928 -0.000725050 24 1 -0.000002773 -0.000042415 0.000032768 25 6 -0.000130834 -0.000011189 -0.000047749 26 1 0.000084181 0.000216403 0.000092517 27 1 0.000137435 -0.000049157 -0.000157512 28 1 -0.000030320 -0.000098071 0.000091848 29 1 0.000129503 0.000265996 0.000180468 30 1 0.000082434 0.000114054 0.000331331 ------------------------------------------------------------------- Cartesian Forces: Max 0.005746335 RMS 0.001061733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002881689 RMS 0.000481709 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 17 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00003 0.00138 0.00422 0.00917 0.01606 Eigenvalues --- 0.01681 0.01775 0.01846 0.01894 0.02071 Eigenvalues --- 0.02145 0.02162 0.02191 0.02220 0.02269 Eigenvalues --- 0.02347 0.02447 0.02465 0.02555 0.02629 Eigenvalues --- 0.02692 0.03560 0.06706 0.06779 0.07026 Eigenvalues --- 0.07140 0.12726 0.13095 0.13810 0.14496 Eigenvalues --- 0.14620 0.14918 0.15590 0.15870 0.15945 Eigenvalues --- 0.15998 0.16014 0.16027 0.16051 0.16177 Eigenvalues --- 0.18040 0.20094 0.20392 0.20929 0.22049 Eigenvalues --- 0.22526 0.22962 0.23221 0.23987 0.25450 Eigenvalues --- 0.27400 0.29104 0.31127 0.31437 0.31910 Eigenvalues --- 0.32154 0.33897 0.34137 0.34217 0.34462 Eigenvalues --- 0.34489 0.34604 0.35026 0.35106 0.35360 Eigenvalues --- 0.35412 0.35588 0.35674 0.35866 0.36048 Eigenvalues --- 0.36680 0.40985 0.42198 0.42599 0.43711 Eigenvalues --- 0.45384 0.45831 0.46274 0.47435 0.47935 Eigenvalues --- 0.48713 0.50454 0.892471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.02284152D-03 EMin= 3.30935430D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10701847 RMS(Int)= 0.00381108 Iteration 2 RMS(Cart)= 0.01044194 RMS(Int)= 0.00042576 Iteration 3 RMS(Cart)= 0.00005428 RMS(Int)= 0.00042498 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00042498 Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000908 Iteration 4 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000988 Iteration 5 RMS(Cart)= 0.00000265 RMS(Int)= 0.00001038 Iteration 6 RMS(Cart)= 0.00000156 RMS(Int)= 0.00001069 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65217 -0.00088 0.00000 -0.00207 -0.00184 2.65034 R2 2.62207 -0.00012 0.00000 -0.00048 -0.00046 2.62160 R3 2.04323 0.00005 0.00000 -0.00052 -0.00052 2.04271 R4 2.81184 -0.00072 0.00000 -0.00082 -0.00082 2.81102 R5 2.65127 -0.00041 0.00000 -0.00087 -0.00065 2.65062 R6 2.65277 -0.00061 0.00000 -0.00137 -0.00115 2.65162 R7 2.65830 -0.00035 0.00000 -0.00107 -0.00086 2.65744 R8 2.62034 -0.00007 0.00000 -0.00034 -0.00032 2.62001 R9 2.04257 0.00011 0.00000 -0.00038 -0.00038 2.04219 R10 2.63921 0.00032 0.00000 0.00084 0.00063 2.63984 R11 2.04621 -0.00015 0.00000 -0.00043 -0.00043 2.04579 R12 2.64199 0.00019 0.00000 0.00009 -0.00014 2.64186 R13 2.82372 -0.00002 0.00000 -0.00017 -0.00017 2.82355 R14 2.61266 -0.00009 0.00000 -0.00004 -0.00005 2.61261 R15 2.04565 -0.00001 0.00000 -0.00005 -0.00005 2.04561 R16 2.04271 0.00015 0.00000 -0.00002 -0.00002 2.04269 R17 2.29984 -0.00013 0.00000 -0.00018 -0.00018 2.29966 R18 2.86617 -0.00013 0.00000 -0.00039 -0.00039 2.86578 R19 2.06597 -0.00009 0.00000 -0.00025 -0.00025 2.06572 R20 2.05567 -0.00001 0.00000 -0.00001 -0.00001 2.05567 R21 2.06595 -0.00008 0.00000 -0.00028 -0.00028 2.06567 R22 2.63577 0.00024 0.00000 0.00059 0.00038 2.63615 R23 2.05075 -0.00030 0.00000 -0.00087 -0.00087 2.04988 R24 2.63678 -0.00007 0.00000 -0.00033 -0.00057 2.63621 R25 2.84661 -0.00004 0.00000 -0.00045 -0.00045 2.84616 R26 2.62170 -0.00015 0.00000 -0.00019 -0.00020 2.62150 R27 2.05013 -0.00005 0.00000 -0.00010 -0.00010 2.05003 R28 2.04364 0.00004 0.00000 -0.00036 -0.00036 2.04328 R29 2.06338 -0.00025 0.00000 -0.00066 -0.00066 2.06272 R30 2.06951 -0.00021 0.00000 -0.00068 -0.00068 2.06883 R31 2.06313 -0.00013 0.00000 -0.00019 -0.00019 2.06295 A1 2.12578 -0.00044 0.00000 -0.00186 -0.00161 2.12417 A2 2.10189 0.00001 0.00000 0.00020 -0.00027 2.10161 A3 2.05548 0.00044 0.00000 0.00196 0.00148 2.05697 A4 2.12503 -0.00038 0.00000 0.00201 -0.00037 2.12466 A5 2.02954 0.00083 0.00000 0.00419 0.00286 2.03240 A6 2.12613 -0.00033 0.00000 0.00158 -0.00079 2.12534 A7 2.12349 -0.00049 0.00000 0.00163 -0.00063 2.12286 A8 2.12366 -0.00027 0.00000 0.00219 -0.00008 2.12359 A9 2.03324 0.00090 0.00000 0.00422 0.00296 2.03620 A10 2.12560 -0.00043 0.00000 -0.00189 -0.00165 2.12395 A11 2.10063 0.00001 0.00000 0.00091 0.00046 2.10109 A12 2.05695 0.00042 0.00000 0.00113 0.00068 2.05763 A13 2.11161 -0.00006 0.00000 0.00020 0.00022 2.11183 A14 2.07008 -0.00001 0.00000 -0.00034 -0.00035 2.06973 A15 2.10149 0.00007 0.00000 0.00014 0.00013 2.10162 A16 2.05664 0.00014 0.00000 0.00072 0.00048 2.05711 A17 2.14861 -0.00005 0.00000 -0.00014 -0.00004 2.14857 A18 2.07791 -0.00009 0.00000 -0.00052 -0.00042 2.07750 A19 2.11232 -0.00015 0.00000 -0.00010 -0.00016 2.11216 A20 2.06628 0.00010 0.00000 0.00014 0.00012 2.06640 A21 2.10458 0.00005 0.00000 0.00003 0.00001 2.10458 A22 2.12636 -0.00037 0.00000 -0.00161 -0.00128 2.12508 A23 2.09881 -0.00000 0.00000 0.00102 0.00073 2.09954 A24 2.05801 0.00037 0.00000 0.00049 0.00020 2.05821 A25 2.10664 0.00003 0.00000 0.00042 0.00042 2.10707 A26 2.07584 -0.00002 0.00000 -0.00051 -0.00051 2.07533 A27 2.10070 -0.00001 0.00000 0.00009 0.00009 2.10079 A28 1.93646 0.00000 0.00000 -0.00030 -0.00030 1.93615 A29 1.89732 -0.00001 0.00000 0.00006 0.00006 1.89738 A30 1.93649 -0.00001 0.00000 0.00007 0.00007 1.93656 A31 1.90920 0.00001 0.00000 0.00010 0.00010 1.90930 A32 1.87488 -0.00000 0.00000 0.00009 0.00009 1.87497 A33 1.90925 0.00002 0.00000 -0.00002 -0.00002 1.90923 A34 2.11960 0.00002 0.00000 0.00018 0.00020 2.11980 A35 2.07758 -0.00005 0.00000 0.00004 0.00003 2.07761 A36 2.08600 0.00003 0.00000 -0.00022 -0.00023 2.08577 A37 2.04541 0.00007 0.00000 0.00080 0.00054 2.04595 A38 2.11866 0.00003 0.00000 0.00036 0.00047 2.11913 A39 2.11883 -0.00010 0.00000 -0.00095 -0.00084 2.11799 A40 2.11982 -0.00016 0.00000 -0.00021 -0.00026 2.11955 A41 2.08589 0.00007 0.00000 -0.00033 -0.00034 2.08555 A42 2.07748 0.00009 0.00000 0.00056 0.00055 2.07803 A43 2.12571 -0.00029 0.00000 -0.00168 -0.00132 2.12439 A44 2.10169 -0.00004 0.00000 0.00105 0.00075 2.10245 A45 2.05575 0.00034 0.00000 0.00045 0.00015 2.05590 A46 1.94472 -0.00003 0.00000 -0.00016 -0.00016 1.94456 A47 1.93668 0.00002 0.00000 0.00061 0.00061 1.93729 A48 1.94435 0.00004 0.00000 0.00016 0.00016 1.94451 A49 1.87355 0.00000 0.00000 0.00019 0.00019 1.87374 A50 1.88771 -0.00002 0.00000 -0.00055 -0.00055 1.88716 A51 1.87365 -0.00003 0.00000 -0.00027 -0.00027 1.87338 D1 3.10083 0.00075 0.00000 0.06897 0.06903 -3.11332 D2 0.03367 -0.00103 0.00000 -0.04735 -0.04740 -0.01372 D3 -0.04931 0.00119 0.00000 0.10976 0.10978 0.06047 D4 -3.11647 -0.00059 0.00000 -0.00656 -0.00665 -3.12312 D5 -0.01748 0.00050 0.00000 0.02150 0.02147 0.00399 D6 3.12684 0.00047 0.00000 0.02101 0.02099 -3.13535 D7 3.13245 0.00007 0.00000 -0.01824 -0.01827 3.11418 D8 -0.00642 0.00004 0.00000 -0.01873 -0.01875 -0.02516 D9 -2.93216 -0.00111 0.00000 0.00000 0.00001 -2.93215 D10 0.12642 0.00096 0.00000 0.11962 0.11956 0.24598 D11 0.13089 0.00081 0.00000 0.12286 0.12279 0.25368 D12 -3.09372 0.00288 0.00000 0.24248 0.24234 -2.85138 D13 -0.03367 0.00098 0.00000 0.04704 0.04710 0.01343 D14 3.11703 0.00120 0.00000 0.07085 0.07092 -3.09523 D15 -3.10078 -0.00080 0.00000 -0.06937 -0.06940 3.11301 D16 0.04993 -0.00058 0.00000 -0.04556 -0.04558 0.00435 D17 3.09882 0.00089 0.00000 0.06778 0.06781 -3.11655 D18 -0.04720 0.00130 0.00000 0.10752 0.10753 0.06033 D19 0.03617 -0.00103 0.00000 -0.04587 -0.04592 -0.00975 D20 -3.10986 -0.00062 0.00000 -0.00613 -0.00620 -3.11606 D21 -3.09890 -0.00090 0.00000 -0.06685 -0.06691 3.11738 D22 0.04777 -0.00067 0.00000 -0.04262 -0.04267 0.00510 D23 -0.03625 0.00101 0.00000 0.04678 0.04684 0.01059 D24 3.11042 0.00124 0.00000 0.07101 0.07109 -3.10168 D25 -0.01558 0.00046 0.00000 0.01977 0.01974 0.00416 D26 3.13111 0.00045 0.00000 0.01846 0.01843 -3.13365 D27 3.13034 0.00007 0.00000 -0.01901 -0.01903 3.11131 D28 -0.00616 0.00006 0.00000 -0.02033 -0.02034 -0.02650 D29 -0.00665 0.00020 0.00000 0.00774 0.00773 0.00108 D30 -3.14088 -0.00002 0.00000 -0.00175 -0.00174 3.14057 D31 3.12976 0.00021 0.00000 0.00908 0.00906 3.13882 D32 -0.00446 -0.00000 0.00000 -0.00041 -0.00042 -0.00488 D33 0.00659 -0.00021 0.00000 -0.00686 -0.00684 -0.00025 D34 -3.12985 -0.00042 0.00000 -0.02205 -0.02202 3.13131 D35 3.14112 -0.00001 0.00000 0.00224 0.00224 -3.13983 D36 0.00468 -0.00021 0.00000 -0.01296 -0.01295 -0.00827 D37 3.13747 0.00013 0.00000 0.00516 0.00515 -3.14056 D38 -0.00414 0.00011 0.00000 0.00536 0.00535 0.00121 D39 0.00333 -0.00009 0.00000 -0.00444 -0.00443 -0.00110 D40 -3.13828 -0.00010 0.00000 -0.00424 -0.00423 3.14067 D41 0.01569 -0.00043 0.00000 -0.02155 -0.02152 -0.00583 D42 -3.13086 -0.00065 0.00000 -0.04524 -0.04521 3.10711 D43 -3.13117 -0.00022 0.00000 -0.00603 -0.00601 -3.13718 D44 0.00546 -0.00044 0.00000 -0.02971 -0.02970 -0.02424 D45 1.04195 0.00001 0.00000 -0.00058 -0.00058 1.04137 D46 -3.14109 0.00001 0.00000 -0.00060 -0.00060 3.14149 D47 -1.04086 0.00002 0.00000 -0.00055 -0.00055 -1.04140 D48 -2.09966 -0.00001 0.00000 -0.00038 -0.00038 -2.10005 D49 0.00048 -0.00001 0.00000 -0.00040 -0.00040 0.00008 D50 2.10071 0.00000 0.00000 -0.00035 -0.00035 2.10037 D51 -0.00056 0.00015 0.00000 0.00706 0.00705 0.00650 D52 -3.11692 -0.00002 0.00000 -0.00249 -0.00249 -3.11941 D53 3.13830 0.00019 0.00000 0.00755 0.00753 -3.13736 D54 0.02193 0.00001 0.00000 -0.00200 -0.00201 0.01992 D55 0.00056 -0.00020 0.00000 -0.00736 -0.00735 -0.00679 D56 -3.13846 -0.00039 0.00000 -0.02175 -0.02172 3.12301 D57 3.11692 -0.00002 0.00000 0.00221 0.00221 3.11913 D58 -0.02210 -0.00021 0.00000 -0.01218 -0.01216 -0.03426 D59 -0.52273 0.00009 0.00000 0.00415 0.00413 -0.51859 D60 1.56397 0.00009 0.00000 0.00469 0.00468 1.56865 D61 -2.63263 0.00010 0.00000 0.00485 0.00484 -2.62779 D62 2.64516 -0.00010 0.00000 -0.00583 -0.00582 2.63933 D63 -1.55133 -0.00010 0.00000 -0.00529 -0.00528 -1.55661 D64 0.53526 -0.00009 0.00000 -0.00513 -0.00512 0.53014 D65 0.01748 -0.00040 0.00000 -0.02091 -0.02087 -0.00339 D66 -3.13300 -0.00062 0.00000 -0.04411 -0.04408 3.10611 D67 -3.12668 -0.00021 0.00000 -0.00659 -0.00656 -3.13324 D68 0.00603 -0.00043 0.00000 -0.02979 -0.02977 -0.02373 Item Value Threshold Converged? Maximum Force 0.003115 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.465837 0.001800 NO RMS Displacement 0.114508 0.001200 NO Predicted change in Energy=-1.177580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863805 -1.174940 1.296081 2 6 0 0.008030 -0.079208 1.375284 3 6 0 1.315102 -0.168680 2.079765 4 6 0 2.071769 0.975518 2.375023 5 6 0 3.303743 0.891398 3.005429 6 6 0 3.843369 -0.344997 3.368174 7 6 0 3.102021 -1.493139 3.073886 8 6 0 1.874210 -1.406445 2.444309 9 1 0 1.358573 -2.327480 2.211373 10 1 0 3.516464 -2.456408 3.342456 11 6 0 5.166162 -0.490348 4.047582 12 8 0 5.595682 -1.589831 4.343488 13 6 0 5.968535 0.756896 4.364400 14 1 0 5.407443 1.425588 5.022399 15 1 0 6.894087 0.461503 4.853716 16 1 0 6.201507 1.313863 3.453144 17 1 0 3.841531 1.807083 3.215891 18 1 0 1.688944 1.959006 2.142491 19 6 0 -2.067722 -1.100725 0.610764 20 6 0 -2.465741 0.068898 -0.036967 21 6 0 -1.598726 1.159958 0.025972 22 6 0 -0.394432 1.088668 0.710821 23 1 0 0.247697 1.958429 0.693486 24 1 0 -1.863674 2.082533 -0.479509 25 6 0 -3.785722 0.157413 -0.756840 26 1 0 -4.091982 -0.814290 -1.148596 27 1 0 -4.577263 0.502437 -0.083814 28 1 0 -3.738520 0.860277 -1.590798 29 1 0 -2.711893 -1.973022 0.582071 30 1 0 -0.625081 -2.101641 1.798771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402497 0.000000 3 C 2.524749 1.487526 0.000000 4 C 3.795548 2.524073 1.403179 0.000000 5 C 4.955813 3.802785 2.436250 1.386451 0.000000 6 C 5.209594 4.330367 2.843101 2.422535 1.396943 7 C 4.357708 3.802266 2.436298 2.764796 2.394033 8 C 2.978045 2.527251 1.406256 2.391146 2.763784 9 H 2.665535 2.752769 2.163245 3.383080 3.843876 10 H 5.001657 4.672253 3.416736 3.847231 3.371444 11 C 6.663328 5.823791 4.336639 3.810707 2.542422 12 O 7.154286 6.504926 5.046531 4.782659 3.633164 13 C 7.734821 6.720231 5.265994 4.380662 2.994330 14 H 7.744465 6.687265 5.286590 4.282275 2.962951 15 H 8.690202 7.733669 6.262349 5.446364 4.060978 16 H 7.795236 6.679619 5.287822 4.281537 2.962425 17 H 5.892226 4.652060 3.402538 2.128524 1.082585 18 H 4.129716 2.751072 2.161189 1.080683 2.119440 19 C 1.387293 2.436541 3.803968 4.955682 6.209317 20 C 2.427004 2.852355 4.339558 5.218108 6.574164 21 C 2.757723 2.436769 3.804436 4.361719 5.743126 22 C 2.384694 1.402649 2.525359 2.977335 4.356678 23 H 3.378840 2.162003 2.754218 2.668506 3.977821 24 H 3.842342 3.408322 4.660736 4.986136 6.345533 25 C 3.811462 4.358268 5.845603 6.692389 8.059400 26 H 4.065420 4.870361 6.330536 7.321963 8.652286 27 H 4.302031 4.846874 6.312799 7.104880 8.473781 28 H 4.554137 4.870001 6.330156 7.035658 8.409503 29 H 2.135925 3.407888 4.659981 5.898474 7.089813 30 H 1.080954 2.161112 2.753109 4.132067 5.084286 6 7 8 9 10 6 C 0.000000 7 C 1.398010 0.000000 8 C 2.420286 1.382534 0.000000 9 H 3.382697 2.116521 1.080947 0.000000 10 H 2.136723 1.082488 2.146179 2.439767 0.000000 11 C 1.494157 2.492860 3.774475 4.609170 2.661597 12 O 2.360392 2.799926 4.182088 4.800326 2.464989 13 C 2.592868 3.865875 5.013012 5.949845 4.169214 14 H 2.884052 4.198885 5.210632 6.195218 4.633346 15 H 3.487715 4.622574 5.873128 6.738124 4.712372 16 H 2.884415 4.198799 5.209925 6.185094 4.629973 17 H 2.157462 3.385042 3.846096 4.926332 4.277738 18 H 3.384121 3.844683 3.384033 4.299750 4.927030 19 C 6.566235 5.739965 4.358232 3.975724 6.362637 20 C 7.181306 6.566379 5.212345 5.042126 7.320139 21 C 6.561372 6.198849 4.949350 5.067921 7.088183 22 C 5.203449 4.947220 3.791742 4.122469 5.898150 23 H 5.038709 5.072159 4.127142 4.680496 6.098579 24 H 7.298486 7.076028 5.890115 6.088673 8.009699 25 C 8.687416 8.052316 6.687888 6.438071 8.772583 26 H 9.142825 8.369222 6.989640 6.579339 8.986354 27 H 9.140099 8.539601 7.187263 6.964946 9.273753 28 H 9.139427 8.607604 7.274810 7.113274 9.379349 29 H 7.306456 6.343582 4.982097 4.398746 6.829774 30 H 5.051324 3.985911 2.673289 2.038659 4.434097 11 12 13 14 15 11 C 0.000000 12 O 1.216926 0.000000 13 C 1.516508 2.376254 0.000000 14 H 2.163168 3.096627 1.093131 0.000000 15 H 2.131103 2.480758 1.087811 1.779894 0.000000 16 H 2.163441 3.096962 1.093104 1.762266 1.779828 17 H 2.779307 3.985918 2.635548 2.420969 3.716336 18 H 4.660446 5.718499 4.969593 4.733460 6.056961 19 C 8.032021 8.538162 9.062118 9.040070 10.037790 20 C 8.674229 9.323428 9.538469 9.456469 10.567843 21 C 8.041180 8.829597 8.732002 8.609369 9.794020 22 C 6.674390 7.500140 7.344799 7.236365 8.407106 23 H 6.437218 7.383333 6.902702 6.756211 7.982657 24 H 8.748306 9.611948 9.303992 9.141756 10.381204 25 C 10.180290 10.820210 11.033224 10.932619 12.067690 26 H 10.621603 11.163122 11.579109 11.547177 12.583685 27 H 10.629600 11.290146 11.448372 11.252554 12.488905 28 H 10.625859 11.328994 11.388678 11.300557 12.439579 29 H 8.733375 9.127480 9.854355 9.858533 10.791141 30 H 6.418093 6.740581 7.630824 7.695743 8.511186 16 17 18 19 20 16 H 0.000000 17 H 2.422611 0.000000 18 H 4.743127 2.410166 0.000000 19 C 9.071357 7.082465 5.081405 0.000000 20 C 9.426134 7.306439 5.058058 1.394988 0.000000 21 C 8.521316 6.339618 3.990852 2.381728 1.395023 22 C 7.146850 4.973417 2.673504 2.757418 2.426817 23 H 6.593864 4.393299 2.043724 3.837503 3.386242 24 H 9.005762 6.803030 4.417152 3.370974 2.147802 25 C 10.899821 8.756655 6.451653 2.530766 1.506122 26 H 11.474362 9.426610 7.207047 2.697225 2.158796 27 H 11.373231 9.135987 6.807597 3.057836 2.156079 28 H 11.155771 9.025402 6.678474 3.388800 2.158851 29 H 9.924484 8.010841 6.104353 1.084750 2.147845 30 H 7.810566 6.102211 4.686333 2.120002 3.386621 21 22 23 24 25 21 C 0.000000 22 C 1.387236 0.000000 23 H 2.119530 1.081255 0.000000 24 H 1.084829 2.136194 2.418512 0.000000 25 C 2.529989 3.810789 4.649255 2.734460 0.000000 26 H 3.390220 4.555278 5.469374 3.715457 1.091546 27 H 3.052224 4.297812 5.099445 3.164940 1.094779 28 H 2.698606 4.066022 4.723750 2.498784 1.091665 29 H 3.371046 3.842025 4.922184 4.277144 2.735789 30 H 3.837816 3.378596 4.297391 4.922600 4.650175 26 27 28 29 30 26 H 0.000000 27 H 1.761541 0.000000 28 H 1.767668 1.761403 0.000000 29 H 2.498503 3.170316 3.715226 0.000000 30 H 4.729022 5.093632 5.473174 2.419026 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2413396 0.2017773 0.1860199 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3051553454 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.01D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 6.91D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.032902 0.032323 0.032118 Rot= 0.999979 -0.005136 -0.003206 -0.002221 Ang= -0.74 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457195929 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0043 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 -0.001068686 0.000812602 0.002554318 2 6 0.001103380 -0.001038449 -0.001898093 3 6 0.001075110 0.000263824 -0.002103577 4 6 -0.001514041 0.000244293 0.002401135 5 6 0.000265054 0.000001127 0.000081320 6 6 -0.000158499 0.000037724 -0.000069233 7 6 0.000148692 0.000000784 0.000137659 8 6 -0.000142771 -0.000365365 -0.000690750 9 1 -0.000910502 -0.000051162 -0.000246430 10 1 0.000009235 -0.000007925 -0.000006997 11 6 0.000119693 0.000088334 0.000052067 12 8 -0.000040425 0.000013726 -0.000013431 13 6 0.000033761 -0.000046203 0.000018168 14 1 0.000012377 0.000010491 -0.000006708 15 1 -0.000007014 -0.000004268 0.000002970 16 1 -0.000010633 0.000011414 -0.000002293 17 1 0.000004938 -0.000005139 0.000064602 18 1 -0.000764340 0.000322974 -0.000722068 19 6 -0.000240008 0.000073862 -0.000047064 20 6 0.000083957 -0.000017479 -0.000083820 21 6 -0.000188770 -0.000024246 0.000018409 22 6 0.000608559 0.000106045 -0.000275269 23 1 0.000764492 0.000117220 0.000563297 24 1 0.000054651 -0.000011427 -0.000013566 25 6 -0.000105661 -0.000062920 -0.000106923 26 1 -0.000023905 -0.000002302 0.000026910 27 1 0.000006208 -0.000002216 0.000014426 28 1 0.000010031 -0.000000657 0.000059604 29 1 -0.000013046 -0.000023359 -0.000004573 30 1 0.000888162 -0.000441303 0.000295910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554318 RMS 0.000610169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002339171 RMS 0.000487609 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 17 out of 31 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= -1.07D-03 DEPred=-1.18D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 1.6695D+00 1.2185D+00 Trust test= 9.06D-01 RLast= 4.06D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00138 0.00422 0.01111 0.01606 Eigenvalues --- 0.01675 0.01772 0.01841 0.01866 0.02067 Eigenvalues --- 0.02146 0.02161 0.02191 0.02219 0.02268 Eigenvalues --- 0.02345 0.02442 0.02467 0.02551 0.02633 Eigenvalues --- 0.02687 0.03560 0.06707 0.06779 0.07022 Eigenvalues --- 0.07140 0.12778 0.13118 0.13810 0.14497 Eigenvalues --- 0.14629 0.14919 0.15591 0.15870 0.15951 Eigenvalues --- 0.15993 0.16016 0.16027 0.16051 0.16180 Eigenvalues --- 0.18042 0.20029 0.20375 0.20932 0.22053 Eigenvalues --- 0.22536 0.22969 0.23218 0.23996 0.25451 Eigenvalues --- 0.27399 0.29098 0.31125 0.31428 0.31910 Eigenvalues --- 0.32155 0.33881 0.34135 0.34216 0.34461 Eigenvalues --- 0.34492 0.34601 0.35022 0.35105 0.35360 Eigenvalues --- 0.35411 0.35588 0.35674 0.35867 0.36051 Eigenvalues --- 0.36744 0.40946 0.42195 0.42604 0.43695 Eigenvalues --- 0.45373 0.45863 0.46327 0.47370 0.47941 Eigenvalues --- 0.48683 0.50439 0.892461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.00590245D-05 EMin= 3.30931334D-05 Quartic linear search produced a step of 0.00907. Iteration 1 RMS(Cart)= 0.00625766 RMS(Int)= 0.00002087 Iteration 2 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000727 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000136 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65034 -0.00063 -0.00002 -0.00079 -0.00080 2.64953 R2 2.62160 0.00021 -0.00000 0.00001 0.00001 2.62161 R3 2.04271 0.00071 -0.00000 0.00151 0.00151 2.04422 R4 2.81102 -0.00220 -0.00001 -0.00372 -0.00373 2.80729 R5 2.65062 -0.00073 -0.00001 -0.00106 -0.00107 2.64955 R6 2.65162 -0.00069 -0.00001 -0.00105 -0.00105 2.65057 R7 2.65744 -0.00067 -0.00001 -0.00075 -0.00075 2.65668 R8 2.62001 0.00022 -0.00000 0.00030 0.00030 2.62031 R9 2.04219 0.00072 -0.00000 0.00150 0.00149 2.04369 R10 2.63984 0.00036 0.00001 0.00059 0.00060 2.64044 R11 2.04579 0.00001 -0.00000 -0.00003 -0.00004 2.04575 R12 2.64186 0.00051 -0.00000 0.00091 0.00091 2.64277 R13 2.82355 0.00011 -0.00000 0.00050 0.00050 2.82405 R14 2.61261 0.00023 -0.00000 0.00026 0.00026 2.61287 R15 2.04561 0.00001 -0.00000 0.00003 0.00003 2.04563 R16 2.04269 0.00053 -0.00000 0.00098 0.00098 2.04368 R17 2.29966 -0.00003 -0.00000 0.00001 0.00000 2.29966 R18 2.86578 -0.00001 -0.00000 0.00001 0.00001 2.86579 R19 2.06572 -0.00000 -0.00000 -0.00004 -0.00004 2.06567 R20 2.05567 -0.00000 -0.00000 -0.00001 -0.00001 2.05566 R21 2.06567 0.00001 -0.00000 0.00000 -0.00000 2.06567 R22 2.63615 0.00038 0.00000 0.00089 0.00089 2.63704 R23 2.04988 0.00003 -0.00001 0.00000 -0.00001 2.04987 R24 2.63621 0.00051 -0.00001 0.00053 0.00052 2.63673 R25 2.84616 0.00010 -0.00000 0.00043 0.00042 2.84658 R26 2.62150 0.00022 -0.00000 0.00056 0.00055 2.62205 R27 2.05003 -0.00002 -0.00000 -0.00005 -0.00005 2.04997 R28 2.04328 0.00054 -0.00000 0.00093 0.00093 2.04421 R29 2.06272 -0.00000 -0.00001 0.00007 0.00006 2.06278 R30 2.06883 0.00000 -0.00001 -0.00007 -0.00008 2.06876 R31 2.06295 -0.00005 -0.00000 -0.00015 -0.00016 2.06279 A1 2.12417 -0.00057 -0.00001 -0.00222 -0.00224 2.12194 A2 2.10161 -0.00040 -0.00000 -0.00393 -0.00395 2.09767 A3 2.05697 0.00098 0.00001 0.00630 0.00631 2.06327 A4 2.12466 -0.00051 -0.00000 -0.00138 -0.00141 2.12325 A5 2.03240 0.00134 0.00003 0.00436 0.00437 2.03678 A6 2.12534 -0.00081 -0.00001 -0.00314 -0.00318 2.12216 A7 2.12286 -0.00064 -0.00001 -0.00181 -0.00184 2.12101 A8 2.12359 -0.00074 -0.00000 -0.00290 -0.00293 2.12066 A9 2.03620 0.00141 0.00003 0.00456 0.00457 2.04077 A10 2.12395 -0.00057 -0.00001 -0.00217 -0.00219 2.12176 A11 2.10109 -0.00050 0.00000 -0.00424 -0.00424 2.09685 A12 2.05763 0.00108 0.00001 0.00656 0.00656 2.06419 A13 2.11183 -0.00027 0.00000 -0.00107 -0.00107 2.11076 A14 2.06973 0.00017 -0.00000 0.00123 0.00123 2.07096 A15 2.10162 0.00010 0.00000 -0.00016 -0.00016 2.10146 A16 2.05711 0.00031 0.00000 0.00201 0.00201 2.05912 A17 2.14857 -0.00017 -0.00000 -0.00100 -0.00100 2.14757 A18 2.07750 -0.00014 -0.00000 -0.00101 -0.00101 2.07649 A19 2.11216 -0.00019 -0.00000 -0.00063 -0.00064 2.11152 A20 2.06640 0.00009 0.00000 -0.00045 -0.00044 2.06596 A21 2.10458 0.00009 0.00000 0.00108 0.00108 2.10566 A22 2.12508 -0.00069 -0.00001 -0.00273 -0.00274 2.12234 A23 2.09954 -0.00043 0.00001 -0.00374 -0.00374 2.09580 A24 2.05821 0.00112 0.00000 0.00659 0.00659 2.06479 A25 2.10707 -0.00010 0.00000 -0.00015 -0.00015 2.10692 A26 2.07533 0.00012 -0.00000 0.00052 0.00051 2.07584 A27 2.10079 -0.00002 0.00000 -0.00036 -0.00036 2.10043 A28 1.93615 0.00002 -0.00000 0.00017 0.00017 1.93632 A29 1.89738 -0.00001 0.00000 -0.00018 -0.00017 1.89721 A30 1.93656 -0.00000 0.00000 0.00011 0.00011 1.93667 A31 1.90930 -0.00001 0.00000 -0.00001 -0.00000 1.90929 A32 1.87497 -0.00002 0.00000 -0.00007 -0.00007 1.87491 A33 1.90923 0.00001 -0.00000 -0.00003 -0.00003 1.90919 A34 2.11980 -0.00020 0.00000 -0.00080 -0.00080 2.11900 A35 2.07761 0.00010 0.00000 0.00098 0.00098 2.07859 A36 2.08577 0.00010 -0.00000 -0.00017 -0.00018 2.08560 A37 2.04595 0.00022 0.00000 0.00173 0.00173 2.04769 A38 2.11913 -0.00020 0.00000 -0.00141 -0.00141 2.11772 A39 2.11799 -0.00002 -0.00001 -0.00032 -0.00033 2.11766 A40 2.11955 -0.00015 -0.00000 -0.00058 -0.00059 2.11896 A41 2.08555 0.00012 -0.00000 -0.00015 -0.00015 2.08540 A42 2.07803 0.00003 0.00000 0.00073 0.00074 2.07876 A43 2.12439 -0.00063 -0.00001 -0.00253 -0.00254 2.12185 A44 2.10245 -0.00047 0.00001 -0.00373 -0.00373 2.09871 A45 2.05590 0.00111 0.00000 0.00640 0.00639 2.06229 A46 1.94456 0.00003 -0.00000 0.00015 0.00015 1.94471 A47 1.93729 -0.00003 0.00001 -0.00009 -0.00008 1.93721 A48 1.94451 -0.00003 0.00000 0.00003 0.00003 1.94454 A49 1.87374 -0.00001 0.00000 -0.00032 -0.00032 1.87342 A50 1.88716 0.00003 -0.00001 0.00006 0.00006 1.88722 A51 1.87338 0.00001 -0.00000 0.00016 0.00016 1.87353 D1 -3.11332 -0.00046 0.00063 0.00092 0.00156 -3.11176 D2 -0.01372 0.00034 -0.00043 -0.00342 -0.00386 -0.01758 D3 0.06047 -0.00065 0.00100 -0.00454 -0.00353 0.05694 D4 -3.12312 0.00015 -0.00006 -0.00888 -0.00894 -3.13206 D5 0.00399 -0.00015 0.00019 0.00186 0.00205 0.00604 D6 -3.13535 -0.00014 0.00019 0.00033 0.00051 -3.13484 D7 3.11418 0.00001 -0.00017 0.00701 0.00686 3.12104 D8 -0.02516 0.00003 -0.00017 0.00548 0.00532 -0.01984 D9 -2.93215 0.00234 0.00000 0.00000 -0.00000 -2.93215 D10 0.24598 0.00145 0.00108 0.00519 0.00626 0.25224 D11 0.25368 0.00144 0.00111 0.00439 0.00549 0.25917 D12 -2.85138 0.00056 0.00220 0.00957 0.01175 -2.83963 D13 0.01343 -0.00035 0.00043 0.00322 0.00366 0.01709 D14 -3.09523 -0.00040 0.00064 -0.00190 -0.00124 -3.09647 D15 3.11301 0.00046 -0.00063 -0.00107 -0.00170 3.11130 D16 0.00435 0.00041 -0.00041 -0.00620 -0.00660 -0.00226 D17 -3.11655 -0.00047 0.00061 0.00093 0.00156 -3.11500 D18 0.06033 -0.00065 0.00098 -0.00450 -0.00350 0.05683 D19 -0.00975 0.00034 -0.00042 -0.00415 -0.00457 -0.01433 D20 -3.11606 0.00016 -0.00006 -0.00958 -0.00963 -3.12569 D21 3.11738 0.00048 -0.00061 -0.00084 -0.00146 3.11592 D22 0.00510 0.00039 -0.00039 -0.00602 -0.00640 -0.00130 D23 0.01059 -0.00032 0.00042 0.00422 0.00465 0.01524 D24 -3.10168 -0.00041 0.00064 -0.00096 -0.00029 -3.10198 D25 0.00416 -0.00016 0.00018 0.00144 0.00161 0.00577 D26 -3.13365 -0.00010 0.00017 0.00078 0.00094 -3.13271 D27 3.11131 -0.00002 -0.00017 0.00653 0.00637 3.11768 D28 -0.02650 0.00004 -0.00018 0.00587 0.00570 -0.02080 D29 0.00108 -0.00005 0.00007 0.00134 0.00141 0.00249 D30 3.14057 0.00002 -0.00002 0.00051 0.00049 3.14106 D31 3.13882 -0.00011 0.00008 0.00201 0.00210 3.14091 D32 -0.00488 -0.00004 -0.00000 0.00118 0.00118 -0.00370 D33 -0.00025 0.00006 -0.00006 -0.00127 -0.00133 -0.00159 D34 3.13131 0.00013 -0.00020 -0.00111 -0.00130 3.13001 D35 -3.13983 -0.00000 0.00002 -0.00047 -0.00045 -3.14028 D36 -0.00827 0.00006 -0.00012 -0.00031 -0.00042 -0.00869 D37 -3.14056 -0.00004 0.00005 0.00019 0.00023 -3.14033 D38 0.00121 -0.00005 0.00005 0.00024 0.00029 0.00150 D39 -0.00110 0.00003 -0.00004 -0.00065 -0.00069 -0.00179 D40 3.14067 0.00003 -0.00004 -0.00060 -0.00063 3.14004 D41 -0.00583 0.00014 -0.00020 -0.00157 -0.00176 -0.00759 D42 3.10711 0.00020 -0.00041 0.00333 0.00293 3.11004 D43 -3.13718 0.00007 -0.00005 -0.00173 -0.00179 -3.13896 D44 -0.02424 0.00013 -0.00027 0.00317 0.00291 -0.02133 D45 1.04137 0.00000 -0.00001 0.00013 0.00013 1.04150 D46 3.14149 0.00000 -0.00001 0.00012 0.00012 -3.14158 D47 -1.04140 0.00001 -0.00000 0.00003 0.00003 -1.04137 D48 -2.10005 -0.00000 -0.00000 0.00019 0.00019 -2.09986 D49 0.00008 -0.00000 -0.00000 0.00018 0.00018 0.00025 D50 2.10037 0.00000 -0.00000 0.00009 0.00009 2.10046 D51 0.00650 -0.00007 0.00006 0.00003 0.00010 0.00659 D52 -3.11941 0.00001 -0.00002 0.00024 0.00022 -3.11919 D53 -3.13736 -0.00009 0.00007 0.00157 0.00164 -3.13572 D54 0.01992 -0.00001 -0.00002 0.00178 0.00176 0.02168 D55 -0.00679 0.00007 -0.00007 -0.00023 -0.00029 -0.00708 D56 3.12301 0.00012 -0.00020 -0.00052 -0.00072 3.12229 D57 3.11913 -0.00001 0.00002 -0.00044 -0.00042 3.11871 D58 -0.03426 0.00004 -0.00011 -0.00074 -0.00085 -0.03511 D59 -0.51859 -0.00002 0.00004 -0.01425 -0.01421 -0.53280 D60 1.56865 -0.00004 0.00004 -0.01461 -0.01457 1.55408 D61 -2.62779 -0.00007 0.00004 -0.01445 -0.01440 -2.64219 D62 2.63933 0.00006 -0.00005 -0.01405 -0.01410 2.62523 D63 -1.55661 0.00004 -0.00005 -0.01441 -0.01446 -1.57107 D64 0.53014 0.00002 -0.00005 -0.01425 -0.01430 0.51585 D65 -0.00339 0.00015 -0.00019 -0.00146 -0.00165 -0.00504 D66 3.10611 0.00018 -0.00040 0.00335 0.00297 3.10908 D67 -3.13324 0.00010 -0.00006 -0.00116 -0.00122 -3.13446 D68 -0.02373 0.00013 -0.00027 0.00365 0.00340 -0.02034 Item Value Threshold Converged? Maximum Force 0.002205 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.020627 0.001800 NO RMS Displacement 0.006264 0.001200 NO Predicted change in Energy=-4.519379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864176 -1.174800 1.303992 2 6 0 0.006459 -0.078492 1.380881 3 6 0 1.311891 -0.167528 2.084292 4 6 0 2.066845 0.977762 2.377040 5 6 0 3.299844 0.893294 3.005739 6 6 0 3.839411 -0.344333 3.365573 7 6 0 3.099632 -1.493634 3.069578 8 6 0 1.870822 -1.407015 2.441646 9 1 0 1.349268 -2.324782 2.206578 10 1 0 3.516631 -2.456493 3.335717 11 6 0 5.163129 -0.490138 4.043667 12 8 0 5.593425 -1.589972 4.337138 13 6 0 5.965555 0.756587 4.362409 14 1 0 5.405109 1.423849 5.022368 15 1 0 6.891572 0.460147 4.850201 16 1 0 6.197690 1.315596 3.452190 17 1 0 3.838787 1.808159 3.216712 18 1 0 1.679950 1.958955 2.137970 19 6 0 -2.067114 -1.100389 0.616970 20 6 0 -2.461118 0.068774 -0.035051 21 6 0 -1.592530 1.159123 0.024483 22 6 0 -0.388968 1.088153 0.711243 23 1 0 0.258399 1.954705 0.697738 24 1 0 -1.855647 2.079812 -0.485313 25 6 0 -3.780555 0.156848 -0.756442 26 1 0 -4.081312 -0.812895 -1.157301 27 1 0 -4.574944 0.491522 -0.081614 28 1 0 -3.735701 0.867334 -1.583939 29 1 0 -2.713093 -1.971356 0.588619 30 1 0 -0.618956 -2.100476 1.807162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402073 0.000000 3 C 2.521653 1.485553 0.000000 4 C 3.791548 2.520554 1.402621 0.000000 5 C 4.950961 3.798804 2.434412 1.386609 0.000000 6 C 5.202261 4.324487 2.839242 2.422214 1.397259 7 C 4.350945 3.797637 2.434207 2.766597 2.396161 8 C 2.971261 2.523102 1.405857 2.393692 2.766175 9 H 2.652632 2.744217 2.161040 3.383899 3.847001 10 H 4.996209 4.668787 3.415596 3.849032 3.372973 11 C 6.656048 5.818171 4.333042 3.810426 2.542245 12 O 7.146535 6.499093 5.042836 4.782469 3.633145 13 C 7.728480 6.715481 5.263116 4.380702 2.994204 14 H 7.738426 6.683029 5.283863 4.282611 2.963178 15 H 8.683334 7.728589 6.259159 5.446324 4.060809 16 H 7.790172 6.675712 5.286003 4.281817 2.962291 17 H 5.888497 4.649350 3.401605 2.129410 1.082565 18 H 4.121713 2.743163 2.158769 1.081472 2.124315 19 C 1.387298 2.434655 3.800124 4.950372 6.203647 20 C 2.426878 2.848770 4.333942 5.210268 6.566196 21 C 2.759500 2.434805 3.799800 4.354129 5.735318 22 C 2.387076 1.402084 2.520897 2.969526 4.348565 23 H 3.379574 2.159640 2.745224 2.654233 3.962809 24 H 3.844103 3.407110 4.656899 4.979310 6.338325 25 C 3.811029 4.354884 5.840206 6.684662 8.051610 26 H 4.066805 4.867401 6.325430 7.314223 8.644273 27 H 4.297247 4.842836 6.307164 7.098927 8.467907 28 H 4.555888 4.867085 6.324955 7.026457 8.400281 29 H 2.136528 3.406843 4.657395 5.894366 7.085485 30 H 1.081753 2.158999 2.746135 4.124783 5.075060 6 7 8 9 10 6 C 0.000000 7 C 1.398492 0.000000 8 C 2.420388 1.382670 0.000000 9 H 3.386186 2.121167 1.081467 0.000000 10 H 2.136889 1.082503 2.146963 2.447399 0.000000 11 C 1.494423 2.492763 3.774442 4.613712 2.660582 12 O 2.360534 2.799106 4.181404 4.805424 2.463084 13 C 2.593491 3.866319 5.013716 5.954204 4.168358 14 H 2.884935 4.200038 5.212016 6.199254 4.633379 15 H 3.488122 4.622412 5.873276 6.742530 4.710699 16 H 2.885195 4.199539 5.211103 6.189595 4.629287 17 H 2.157633 3.386715 3.848501 4.929429 4.278458 18 H 3.387539 3.847566 3.385027 4.297029 4.929926 19 C 6.558466 5.732818 4.350955 3.962027 6.356792 20 C 7.171581 6.557575 5.203623 5.027231 7.312491 21 C 6.552041 6.190809 4.941918 5.055028 7.080993 22 C 5.193907 4.939403 3.785078 4.111644 5.891187 23 H 5.022606 5.058585 4.116101 4.666969 6.085530 24 H 7.289684 7.068350 5.883165 6.076035 8.002481 25 C 8.677907 8.043600 6.679184 6.422855 8.764944 26 H 9.133115 8.360375 6.980924 6.564502 8.978717 27 H 9.131435 8.530532 7.177686 6.947206 9.265123 28 H 9.129520 8.599487 7.267125 7.100320 9.372681 29 H 7.300273 6.338071 4.976391 4.386967 6.825786 30 H 5.038821 3.973644 2.661287 2.020830 4.423381 11 12 13 14 15 11 C 0.000000 12 O 1.216928 0.000000 13 C 1.516512 2.376017 0.000000 14 H 2.163275 3.096469 1.093108 0.000000 15 H 2.130976 2.480203 1.087808 1.779870 0.000000 16 H 2.163524 3.096868 1.093104 1.762204 1.779803 17 H 2.778472 3.985148 2.634686 2.421044 3.715498 18 H 4.665005 5.722457 4.975965 4.741614 6.063302 19 C 8.024405 8.530136 9.055410 9.034016 10.030632 20 C 8.664725 9.313600 9.529930 9.449405 10.558962 21 C 8.031987 8.820117 8.723777 8.603249 9.785505 22 C 6.664970 7.490561 7.336274 7.229787 8.398311 23 H 6.420971 7.366986 6.887448 6.743357 7.967160 24 H 8.739538 9.602710 9.296373 9.136927 10.373277 25 C 10.170994 10.810525 11.024926 10.925950 12.059052 26 H 10.611971 11.153172 11.570221 11.540517 12.574375 27 H 10.621283 11.280679 11.442103 11.248170 12.482178 28 H 10.616113 11.319457 11.379178 11.291918 12.429920 29 H 8.727326 9.121134 9.848964 9.853464 10.785308 30 H 6.405282 6.727189 7.618916 7.684255 8.498524 16 17 18 19 20 16 H 0.000000 17 H 2.421259 0.000000 18 H 4.748796 2.418057 0.000000 19 C 9.065454 7.077992 5.070850 0.000000 20 C 9.417557 7.299878 5.044131 1.395461 0.000000 21 C 8.512414 6.333306 3.976894 2.383625 1.395296 22 C 7.137828 4.966859 2.659750 2.759489 2.426911 23 H 6.578043 4.380169 2.023634 3.840330 3.389615 24 H 8.996900 6.797453 4.404165 3.372451 2.147930 25 C 10.891311 8.750266 6.437572 2.530373 1.506345 26 H 11.464544 9.419654 7.192643 2.699571 2.159123 27 H 11.367344 9.132543 6.797324 3.051460 2.156187 28 H 11.146112 9.016888 6.661346 3.391182 2.159008 29 H 9.919987 8.007417 6.094806 1.084747 2.148159 30 H 7.800149 6.093909 4.676899 2.124593 3.390126 21 22 23 24 25 21 C 0.000000 22 C 1.387529 0.000000 23 H 2.124184 1.081747 0.000000 24 H 1.084800 2.136886 2.425789 0.000000 25 C 2.530189 3.811075 4.654039 2.734332 0.000000 26 H 3.388142 4.553992 5.471185 3.711186 1.091579 27 H 3.058062 4.301975 5.109745 3.174935 1.094739 28 H 2.695431 4.064142 4.726654 2.492325 1.091583 29 H 3.372508 3.844111 4.925000 4.277909 2.734579 30 H 3.840674 3.379540 4.294771 4.925409 4.654384 26 27 28 29 30 26 H 0.000000 27 H 1.761329 0.000000 28 H 1.767663 1.761404 0.000000 29 H 2.502458 3.159346 3.718050 0.000000 30 H 4.736435 5.092717 5.479194 2.426299 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2388147 0.2021958 0.1863822 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.7186394856 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 6.94D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.001583 0.000275 0.000729 Rot= 1.000000 0.000031 -0.000090 0.000039 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457241146 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0043 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 -0.001108055 0.000847170 0.002357205 2 6 0.001270255 -0.000980765 -0.002291968 3 6 0.001315032 -0.000019030 -0.002547138 4 6 -0.001271988 0.000181245 0.002400876 5 6 0.000042160 -0.000028921 -0.000022287 6 6 -0.000044903 -0.000000133 -0.000025045 7 6 0.000027641 -0.000002657 0.000054256 8 6 0.000017533 0.000029336 0.000016847 9 1 -0.000045066 0.000015662 -0.000001326 10 1 0.000008182 0.000003112 -0.000015505 11 6 0.000029981 0.000038789 0.000015583 12 8 -0.000021547 -0.000009564 -0.000007641 13 6 0.000012622 -0.000018171 -0.000009859 14 1 -0.000001102 0.000013048 0.000005068 15 1 -0.000007996 -0.000002974 0.000004313 16 1 -0.000008676 0.000007456 -0.000006865 17 1 0.000006366 -0.000000213 0.000039587 18 1 -0.000055694 0.000013840 0.000030018 19 6 -0.000072963 0.000062860 -0.000052893 20 6 0.000015165 -0.000052858 -0.000004397 21 6 0.000031516 0.000002491 0.000025368 22 6 -0.000159477 -0.000010985 0.000020442 23 1 0.000058302 -0.000013738 0.000010834 24 1 0.000030959 -0.000008742 -0.000026076 25 6 -0.000033601 -0.000032964 -0.000075928 26 1 -0.000003902 -0.000009998 0.000021819 27 1 -0.000011172 0.000009566 0.000032423 28 1 0.000011635 0.000008180 0.000033854 29 1 -0.000011464 -0.000022688 -0.000012718 30 1 -0.000019742 -0.000018355 0.000031154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547138 RMS 0.000587353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002589501 RMS 0.000330069 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 17 out of 31 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= -4.52D-05 DEPred=-4.52D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 2.0492D+00 1.4672D-01 Trust test= 1.00D+00 RLast= 4.89D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00003 0.00138 0.00422 0.01098 0.01606 Eigenvalues --- 0.01684 0.01777 0.01854 0.01869 0.02072 Eigenvalues --- 0.02146 0.02161 0.02192 0.02218 0.02265 Eigenvalues --- 0.02364 0.02455 0.02469 0.02553 0.02638 Eigenvalues --- 0.02689 0.03559 0.06705 0.06779 0.07022 Eigenvalues --- 0.07139 0.12680 0.13028 0.13791 0.14489 Eigenvalues --- 0.14575 0.14920 0.15597 0.15869 0.15928 Eigenvalues --- 0.15993 0.16014 0.16027 0.16051 0.16174 Eigenvalues --- 0.18123 0.20094 0.20407 0.20960 0.22059 Eigenvalues --- 0.22535 0.22970 0.23221 0.23992 0.25445 Eigenvalues --- 0.27394 0.29097 0.31128 0.31432 0.31918 Eigenvalues --- 0.32156 0.33958 0.34150 0.34221 0.34460 Eigenvalues --- 0.34483 0.34600 0.35019 0.35106 0.35360 Eigenvalues --- 0.35412 0.35587 0.35674 0.35861 0.36055 Eigenvalues --- 0.36653 0.40975 0.42184 0.42612 0.43704 Eigenvalues --- 0.45441 0.45862 0.46194 0.46918 0.47919 Eigenvalues --- 0.48661 0.50478 0.892461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.31D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41351 0.41280 0.40638 0.40572 0.40567 D61 A39 A38 A51 A49 1 0.40501 -0.00700 0.00697 -0.00582 0.00560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.06885674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12688 -0.12688 Iteration 1 RMS(Cart)= 0.00247460 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64953 -0.00003 -0.00010 0.00014 0.00004 2.64957 R2 2.62161 0.00007 0.00000 0.00010 0.00010 2.62171 R3 2.04422 0.00003 0.00019 -0.00012 0.00007 2.04429 R4 2.80729 -0.00004 -0.00047 0.00030 -0.00017 2.80712 R5 2.64955 -0.00003 -0.00014 0.00003 -0.00010 2.64945 R6 2.65057 -0.00004 -0.00013 0.00008 -0.00006 2.65051 R7 2.65668 -0.00004 -0.00010 0.00006 -0.00004 2.65665 R8 2.62031 0.00002 0.00004 -0.00001 0.00002 2.62033 R9 2.04369 0.00003 0.00019 -0.00011 0.00008 2.04377 R10 2.64044 -0.00003 0.00008 -0.00016 -0.00008 2.64035 R11 2.04575 0.00001 -0.00000 0.00003 0.00002 2.04577 R12 2.64277 -0.00001 0.00012 -0.00016 -0.00004 2.64272 R13 2.82405 0.00000 0.00006 -0.00002 0.00004 2.82409 R14 2.61287 0.00003 0.00003 0.00000 0.00003 2.61290 R15 2.04563 -0.00000 0.00000 -0.00002 -0.00001 2.04562 R16 2.04368 0.00001 0.00012 -0.00010 0.00002 2.04370 R17 2.29966 -0.00000 0.00000 0.00000 0.00000 2.29966 R18 2.86579 -0.00001 0.00000 -0.00004 -0.00004 2.86576 R19 2.06567 0.00001 -0.00001 0.00005 0.00004 2.06572 R20 2.05566 -0.00000 -0.00000 -0.00001 -0.00001 2.05564 R21 2.06567 0.00001 -0.00000 0.00002 0.00002 2.06568 R22 2.63704 -0.00006 0.00011 -0.00020 -0.00009 2.63695 R23 2.04987 0.00003 -0.00000 0.00008 0.00008 2.04995 R24 2.63673 0.00005 0.00007 -0.00003 0.00004 2.63676 R25 2.84658 0.00003 0.00005 0.00002 0.00007 2.84665 R26 2.62205 -0.00001 0.00007 -0.00008 -0.00001 2.62204 R27 2.04997 -0.00000 -0.00001 -0.00001 -0.00002 2.04995 R28 2.04421 0.00002 0.00012 -0.00004 0.00008 2.04429 R29 2.06278 0.00000 0.00001 0.00003 0.00004 2.06282 R30 2.06876 0.00003 -0.00001 0.00012 0.00011 2.06887 R31 2.06279 -0.00002 -0.00002 -0.00009 -0.00011 2.06268 A1 2.12194 0.00000 -0.00028 0.00036 0.00008 2.12202 A2 2.09767 0.00002 -0.00050 0.00054 0.00004 2.09770 A3 2.06327 -0.00002 0.00080 -0.00093 -0.00013 2.06314 A4 2.12325 -0.00006 -0.00018 -0.00019 -0.00037 2.12288 A5 2.03678 0.00000 0.00055 -0.00070 -0.00015 2.03663 A6 2.12216 0.00010 -0.00040 0.00088 0.00047 2.12263 A7 2.12101 0.00000 -0.00023 0.00015 -0.00009 2.12092 A8 2.12066 0.00001 -0.00037 0.00046 0.00009 2.12075 A9 2.04077 0.00003 0.00058 -0.00057 0.00001 2.04078 A10 2.12176 -0.00001 -0.00028 0.00028 0.00000 2.12176 A11 2.09685 -0.00002 -0.00054 0.00027 -0.00027 2.09658 A12 2.06419 0.00003 0.00083 -0.00060 0.00024 2.06442 A13 2.11076 -0.00001 -0.00014 0.00008 -0.00005 2.11071 A14 2.07096 0.00003 0.00016 0.00000 0.00016 2.07111 A15 2.10146 -0.00002 -0.00002 -0.00009 -0.00011 2.10136 A16 2.05912 0.00002 0.00025 -0.00014 0.00012 2.05924 A17 2.14757 -0.00003 -0.00013 0.00002 -0.00010 2.14747 A18 2.07649 0.00000 -0.00013 0.00012 -0.00001 2.07648 A19 2.11152 -0.00002 -0.00008 -0.00003 -0.00011 2.11141 A20 2.06596 0.00001 -0.00006 0.00010 0.00005 2.06601 A21 2.10566 0.00001 0.00014 -0.00008 0.00006 2.10572 A22 2.12234 -0.00000 -0.00035 0.00039 0.00004 2.12238 A23 2.09580 -0.00004 -0.00047 0.00012 -0.00035 2.09545 A24 2.06479 0.00005 0.00084 -0.00052 0.00031 2.06511 A25 2.10692 -0.00003 -0.00002 -0.00013 -0.00015 2.10677 A26 2.07584 0.00001 0.00006 -0.00000 0.00006 2.07590 A27 2.10043 0.00002 -0.00005 0.00014 0.00009 2.10052 A28 1.93632 0.00001 0.00002 0.00000 0.00003 1.93635 A29 1.89721 -0.00001 -0.00002 -0.00000 -0.00002 1.89718 A30 1.93667 -0.00000 0.00001 -0.00000 0.00001 1.93668 A31 1.90929 -0.00000 -0.00000 -0.00009 -0.00009 1.90920 A32 1.87491 -0.00001 -0.00001 -0.00006 -0.00007 1.87484 A33 1.90919 0.00001 -0.00000 0.00015 0.00015 1.90934 A34 2.11900 -0.00000 -0.00010 0.00010 -0.00000 2.11900 A35 2.07859 0.00000 0.00012 -0.00015 -0.00003 2.07856 A36 2.08560 -0.00000 -0.00002 0.00005 0.00003 2.08563 A37 2.04769 -0.00001 0.00022 -0.00028 -0.00006 2.04763 A38 2.11772 -0.00003 -0.00018 -0.00006 -0.00023 2.11749 A39 2.11766 0.00004 -0.00004 0.00033 0.00029 2.11795 A40 2.11896 0.00001 -0.00007 0.00009 0.00001 2.11897 A41 2.08540 0.00001 -0.00002 0.00012 0.00010 2.08550 A42 2.07876 -0.00002 0.00009 -0.00021 -0.00012 2.07864 A43 2.12185 0.00001 -0.00032 0.00044 0.00012 2.12197 A44 2.09871 -0.00006 -0.00047 -0.00001 -0.00048 2.09823 A45 2.06229 0.00005 0.00081 -0.00047 0.00034 2.06263 A46 1.94471 0.00000 0.00002 0.00006 0.00008 1.94479 A47 1.93721 -0.00003 -0.00001 -0.00033 -0.00034 1.93687 A48 1.94454 -0.00002 0.00000 -0.00005 -0.00004 1.94450 A49 1.87342 0.00001 -0.00004 -0.00010 -0.00014 1.87328 A50 1.88722 0.00003 0.00001 0.00039 0.00040 1.88761 A51 1.87353 0.00001 0.00002 0.00005 0.00007 1.87360 D1 -3.11176 -0.00051 0.00020 0.00075 0.00095 -3.11081 D2 -0.01758 0.00045 -0.00049 0.00042 -0.00007 -0.01764 D3 0.05694 -0.00056 -0.00045 0.00206 0.00162 0.05856 D4 -3.13206 0.00040 -0.00113 0.00173 0.00060 -3.13146 D5 0.00604 -0.00019 0.00026 -0.00007 0.00019 0.00623 D6 -3.13484 -0.00013 0.00007 -0.00011 -0.00004 -3.13488 D7 3.12104 -0.00014 0.00087 -0.00133 -0.00046 3.12058 D8 -0.01984 -0.00008 0.00068 -0.00137 -0.00069 -0.02053 D9 -2.93215 0.00259 -0.00000 0.00000 0.00000 -2.93215 D10 0.25224 0.00156 0.00079 -0.00099 -0.00020 0.25204 D11 0.25917 0.00158 0.00070 0.00039 0.00109 0.26026 D12 -2.83963 0.00055 0.00149 -0.00060 0.00089 -2.83874 D13 0.01709 -0.00046 0.00046 -0.00072 -0.00025 0.01683 D14 -3.09647 -0.00037 -0.00016 0.00104 0.00089 -3.09558 D15 3.11130 0.00050 -0.00022 -0.00108 -0.00130 3.11000 D16 -0.00226 0.00059 -0.00084 0.00068 -0.00015 -0.00241 D17 -3.11500 -0.00053 0.00020 0.00010 0.00030 -3.11470 D18 0.05683 -0.00056 -0.00044 0.00206 0.00162 0.05844 D19 -0.01433 0.00046 -0.00058 0.00107 0.00049 -0.01384 D20 -3.12569 0.00042 -0.00122 0.00303 0.00181 -3.12388 D21 3.11592 0.00053 -0.00018 -0.00001 -0.00020 3.11572 D22 -0.00130 0.00058 -0.00081 0.00039 -0.00042 -0.00171 D23 0.01524 -0.00046 0.00059 -0.00098 -0.00038 0.01486 D24 -3.10198 -0.00040 -0.00004 -0.00057 -0.00060 -3.10258 D25 0.00577 -0.00019 0.00020 -0.00037 -0.00016 0.00561 D26 -3.13271 -0.00011 0.00012 0.00065 0.00076 -3.13194 D27 3.11768 -0.00016 0.00081 -0.00227 -0.00146 3.11622 D28 -0.02080 -0.00008 0.00072 -0.00126 -0.00054 -0.02133 D29 0.00249 -0.00009 0.00018 -0.00046 -0.00028 0.00221 D30 3.14106 0.00001 0.00006 -0.00004 0.00002 3.14108 D31 3.14091 -0.00017 0.00027 -0.00149 -0.00122 3.13969 D32 -0.00370 -0.00007 0.00015 -0.00107 -0.00092 -0.00462 D33 -0.00159 0.00008 -0.00017 0.00055 0.00039 -0.00120 D34 3.13001 0.00014 -0.00016 0.00026 0.00009 3.13010 D35 -3.14028 -0.00001 -0.00006 0.00015 0.00009 -3.14019 D36 -0.00869 0.00005 -0.00005 -0.00015 -0.00020 -0.00889 D37 -3.14033 -0.00005 0.00003 -0.00155 -0.00153 3.14133 D38 0.00150 -0.00006 0.00004 -0.00171 -0.00167 -0.00017 D39 -0.00179 0.00004 -0.00009 -0.00113 -0.00122 -0.00301 D40 3.14004 0.00004 -0.00008 -0.00128 -0.00136 3.13868 D41 -0.00759 0.00020 -0.00022 0.00017 -0.00005 -0.00764 D42 3.11004 0.00014 0.00037 -0.00022 0.00016 3.11020 D43 -3.13896 0.00014 -0.00023 0.00048 0.00025 -3.13871 D44 -0.02133 0.00008 0.00037 0.00008 0.00045 -0.02087 D45 1.04150 0.00000 0.00002 0.00092 0.00094 1.04244 D46 -3.14158 -0.00000 0.00001 0.00081 0.00082 -3.14075 D47 -1.04137 0.00001 0.00000 0.00100 0.00100 -1.04037 D48 -2.09986 -0.00000 0.00002 0.00077 0.00079 -2.09907 D49 0.00025 -0.00000 0.00002 0.00066 0.00068 0.00093 D50 2.10046 0.00000 0.00001 0.00084 0.00085 2.10131 D51 0.00659 -0.00008 0.00001 -0.00001 0.00001 0.00660 D52 -3.11919 0.00001 0.00003 0.00053 0.00056 -3.11863 D53 -3.13572 -0.00014 0.00021 0.00003 0.00024 -3.13548 D54 0.02168 -0.00005 0.00022 0.00057 0.00080 0.02248 D55 -0.00708 0.00007 -0.00004 -0.00029 -0.00033 -0.00741 D56 3.12229 0.00012 -0.00009 -0.00075 -0.00084 3.12146 D57 3.11871 -0.00002 -0.00005 -0.00083 -0.00089 3.11782 D58 -0.03511 0.00004 -0.00011 -0.00129 -0.00140 -0.03650 D59 -0.53280 -0.00003 -0.00180 -0.00619 -0.00800 -0.54080 D60 1.55408 -0.00004 -0.00185 -0.00651 -0.00835 1.54573 D61 -2.64219 -0.00006 -0.00183 -0.00670 -0.00853 -2.65072 D62 2.62523 0.00006 -0.00179 -0.00563 -0.00742 2.61781 D63 -1.57107 0.00005 -0.00183 -0.00594 -0.00778 -1.57884 D64 0.51585 0.00003 -0.00181 -0.00613 -0.00795 0.50790 D65 -0.00504 0.00021 -0.00021 0.00067 0.00046 -0.00458 D66 3.10908 0.00012 0.00038 -0.00105 -0.00067 3.10841 D67 -3.13446 0.00016 -0.00016 0.00112 0.00097 -3.13349 D68 -0.02034 0.00007 0.00043 -0.00060 -0.00017 -0.02050 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.015739 0.001800 NO RMS Displacement 0.002475 0.001200 NO Predicted change in Energy=-4.640024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864411 -1.173936 1.304910 2 6 0 0.006055 -0.077475 1.381901 3 6 0 1.311399 -0.166931 2.085234 4 6 0 2.066411 0.978200 2.378313 5 6 0 3.299582 0.893444 3.006663 6 6 0 3.839081 -0.344329 3.365923 7 6 0 3.099061 -1.493496 3.070111 8 6 0 1.870134 -1.406533 2.442414 9 1 0 1.347962 -2.323981 2.207420 10 1 0 3.516031 -2.456450 3.335920 11 6 0 5.162985 -0.490366 4.043654 12 8 0 5.592466 -1.590274 4.338039 13 6 0 5.966567 0.756042 4.360630 14 1 0 5.407333 1.424124 5.020826 15 1 0 6.892904 0.459318 4.847624 16 1 0 6.197938 1.314352 3.449779 17 1 0 3.838381 1.808176 3.218638 18 1 0 1.678669 1.959483 2.140788 19 6 0 -2.066988 -1.100057 0.617095 20 6 0 -2.460693 0.068628 -0.035859 21 6 0 -1.592172 1.159062 0.023568 22 6 0 -0.389206 1.088681 0.711425 23 1 0 0.258699 1.954876 0.697470 24 1 0 -1.854545 2.079220 -0.487544 25 6 0 -3.780126 0.156039 -0.757421 26 1 0 -4.077008 -0.812363 -1.164414 27 1 0 -4.576010 0.483193 -0.080575 28 1 0 -3.737705 0.872116 -1.580137 29 1 0 -2.712771 -1.971221 0.588723 30 1 0 -0.619720 -2.099225 1.809130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402093 0.000000 3 C 2.521331 1.485463 0.000000 4 C 3.791253 2.520387 1.402592 0.000000 5 C 4.950642 3.798665 2.434399 1.386621 0.000000 6 C 5.201812 4.324308 2.839157 2.422150 1.397214 7 C 4.350536 3.797611 2.434233 2.766628 2.396187 8 C 2.970817 2.523068 1.405836 2.393655 2.766151 9 H 2.651740 2.743899 2.160817 3.383751 3.847003 10 H 4.995810 4.668794 3.415628 3.849056 3.372988 11 C 6.655636 5.818018 4.332982 3.810356 2.542154 12 O 7.145941 6.498869 5.042675 4.782327 3.633006 13 C 7.728163 6.715302 5.263070 4.380657 2.994147 14 H 7.739039 6.683590 5.284490 4.282929 2.963290 15 H 8.682988 7.728394 6.259089 5.446262 4.060735 16 H 7.789019 6.674782 5.285305 4.281419 2.962091 17 H 5.888259 4.649301 3.401660 2.129527 1.082577 18 H 4.121197 2.742763 2.158613 1.081517 2.124508 19 C 1.387350 2.434771 3.799955 4.950357 6.203560 20 C 2.426879 2.848901 4.333959 5.210587 6.566432 21 C 2.759411 2.434835 3.799927 4.354626 5.735736 22 C 2.386939 1.402031 2.521105 2.969979 4.348953 23 H 3.379322 2.159334 2.745201 2.654609 3.963077 24 H 3.843993 3.407051 4.656993 4.979888 6.338815 25 C 3.810962 4.355042 5.840258 6.685115 8.051978 26 H 4.068056 4.867770 6.325482 7.314276 8.644174 27 H 4.294370 4.842366 6.306740 7.100206 8.469019 28 H 4.556934 4.867354 6.325189 7.026261 8.400155 29 H 2.136591 3.406967 4.657140 5.894260 7.085275 30 H 1.081791 2.159072 2.745762 4.124295 5.074552 6 7 8 9 10 6 C 0.000000 7 C 1.398470 0.000000 8 C 2.420309 1.382688 0.000000 9 H 3.386270 2.121389 1.081479 0.000000 10 H 2.136894 1.082497 2.147011 2.447771 0.000000 11 C 1.494446 2.492757 3.774413 4.613925 2.660608 12 O 2.360455 2.798942 4.181257 4.805588 2.462943 13 C 2.593542 3.866323 5.013686 5.954358 4.168365 14 H 2.885402 4.200704 5.212735 6.200165 4.634090 15 H 3.488141 4.622367 5.873215 6.742686 4.710650 16 H 2.884868 4.198952 5.210363 6.188957 4.628665 17 H 2.157538 3.386693 3.848490 4.929450 4.278399 18 H 3.387607 3.847624 3.384922 4.296728 4.929980 19 C 6.558112 5.732377 4.350477 3.960935 6.356250 20 C 7.171457 6.557297 5.203268 5.026205 7.312055 21 C 6.552101 6.190731 4.941726 5.054224 7.080772 22 C 5.194062 4.939538 3.785107 4.111206 5.891248 23 H 5.022560 5.058492 4.115898 4.666375 6.085345 24 H 7.289731 7.068198 5.882888 6.075119 8.002142 25 C 8.677824 8.043269 6.678773 6.421687 8.764385 26 H 9.132769 8.360090 6.980741 6.563883 8.978322 27 H 9.131094 8.528823 7.175605 6.943241 9.262562 28 H 9.129673 8.600134 7.267807 7.101031 9.373562 29 H 7.299752 6.337421 4.975748 4.385678 6.824992 30 H 5.038270 3.973199 2.660872 2.020129 4.423022 11 12 13 14 15 11 C 0.000000 12 O 1.216929 0.000000 13 C 1.516493 2.376060 0.000000 14 H 2.163294 3.096299 1.093131 0.000000 15 H 2.130936 2.480251 1.087800 1.779824 0.000000 16 H 2.163521 3.097169 1.093112 1.762185 1.779897 17 H 2.778222 3.984889 2.634446 2.420122 3.715256 18 H 4.665095 5.722455 4.976147 4.741747 6.063473 19 C 8.024060 8.529536 9.055229 9.034922 10.030389 20 C 8.664604 9.313233 9.529972 9.450570 10.558922 21 C 8.032051 8.820007 8.723937 8.604413 9.785585 22 C 6.665130 7.490629 7.336429 7.230721 8.398414 23 H 6.420917 7.366879 6.887358 6.744000 7.967004 24 H 8.739580 9.602574 9.296526 9.138171 10.373330 25 C 10.170909 10.810125 11.025084 10.927286 12.059107 26 H 10.611556 11.152617 11.569763 11.541741 12.573812 27 H 10.620974 11.279243 11.443106 11.250635 12.482937 28 H 10.616293 11.319906 11.378888 11.291995 12.429657 29 H 8.726798 9.120277 9.848663 9.854339 10.784932 30 H 6.404779 6.726489 7.618522 7.684682 8.498123 16 17 18 19 20 16 H 0.000000 17 H 2.421735 0.000000 18 H 4.749046 2.418472 0.000000 19 C 9.064352 7.078081 5.070738 0.000000 20 C 9.416655 7.300418 5.044546 1.395413 0.000000 21 C 8.511689 6.334092 3.977650 2.383557 1.395315 22 C 7.137225 4.967522 2.660354 2.759425 2.426932 23 H 6.577236 4.380860 2.024723 3.840299 3.389807 24 H 8.996112 6.798431 4.405233 3.372412 2.148003 25 C 10.890545 8.751014 6.438204 2.530200 1.506385 26 H 11.462470 9.419753 7.192726 2.701244 2.159226 27 H 11.368033 9.134679 6.799625 3.047723 2.156021 28 H 11.145073 9.016736 6.660688 3.392431 2.158969 29 H 9.918738 8.007365 6.094595 1.084789 2.148169 30 H 7.799019 6.093370 4.676077 2.124587 3.390097 21 22 23 24 25 21 C 0.000000 22 C 1.387526 0.000000 23 H 2.124426 1.081790 0.000000 24 H 1.084789 2.136800 2.426010 0.000000 25 C 2.530442 3.811255 4.654527 2.734834 0.000000 26 H 3.387067 4.553309 5.470153 3.709278 1.091597 27 H 3.061198 4.303860 5.113278 3.181084 1.094797 28 H 2.693979 4.063325 4.725581 2.489408 1.091525 29 H 3.372508 3.844088 4.925007 4.277964 2.734334 30 H 3.840616 3.379473 4.294548 4.925334 4.654199 26 27 28 29 30 26 H 0.000000 27 H 1.761299 0.000000 28 H 1.767886 1.761449 0.000000 29 H 2.505511 3.153374 3.720082 0.000000 30 H 4.738230 5.088428 5.480678 2.426241 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2387853 0.2022014 0.1863886 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.7274817200 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 6.94D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000046 -0.000252 0.000163 Rot= 1.000000 0.000102 0.000020 0.000065 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) = -655.457241586 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0043 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 -0.001219852 0.000820788 0.002380342 2 6 0.001198234 -0.001123227 -0.002338327 3 6 0.001345641 0.000056157 -0.002495082 4 6 -0.001310971 0.000231390 0.002452193 5 6 0.000001191 0.000003493 0.000001944 6 6 0.000000011 0.000002672 -0.000000349 7 6 -0.000000304 -0.000005076 0.000004525 8 6 -0.000006203 0.000004420 -0.000000280 9 1 0.000004161 0.000001729 0.000002618 10 1 0.000001468 0.000001850 -0.000003652 11 6 -0.000001300 0.000006381 -0.000001443 12 8 0.000004289 0.000001819 0.000002168 13 6 0.000004750 -0.000004819 -0.000003102 14 1 -0.000000136 0.000001298 0.000000235 15 1 -0.000000285 -0.000000575 0.000001883 16 1 -0.000002642 -0.000000315 0.000000693 17 1 0.000003358 -0.000001774 0.000004728 18 1 -0.000005142 0.000003406 -0.000008175 19 6 -0.000005412 -0.000003007 -0.000002955 20 6 -0.000003396 0.000001494 -0.000000325 21 6 0.000005198 0.000000407 0.000005949 22 6 -0.000005708 0.000002510 0.000000482 23 1 0.000007918 0.000003246 0.000005057 24 1 0.000002502 -0.000000163 -0.000003691 25 6 -0.000016107 -0.000002234 -0.000007631 26 1 0.000004382 -0.000000384 0.000002589 27 1 0.000005461 -0.000000732 0.000001752 28 1 0.000001985 0.000000657 0.000001217 29 1 -0.000002801 0.000000806 0.000001599 30 1 -0.000010287 -0.000002217 -0.000004961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002495082 RMS 0.000594596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002601648 RMS 0.000330926 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 17 out of 31 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= -4.40D-07 DEPred=-4.64D-07 R= 9.48D-01 Trust test= 9.48D-01 RLast= 2.07D-02 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00003 0.00138 0.00421 0.01133 0.01594 Eigenvalues --- 0.01678 0.01780 0.01850 0.01866 0.02065 Eigenvalues --- 0.02146 0.02162 0.02192 0.02209 0.02259 Eigenvalues --- 0.02323 0.02441 0.02488 0.02622 0.02633 Eigenvalues --- 0.02683 0.03560 0.06680 0.06774 0.07025 Eigenvalues --- 0.07137 0.12682 0.12913 0.13721 0.14484 Eigenvalues --- 0.14507 0.14919 0.15480 0.15851 0.15872 Eigenvalues --- 0.15993 0.16022 0.16029 0.16060 0.16199 Eigenvalues --- 0.18381 0.20066 0.20397 0.20951 0.22113 Eigenvalues --- 0.22534 0.22969 0.23220 0.23894 0.25405 Eigenvalues --- 0.27464 0.29217 0.31094 0.31427 0.31733 Eigenvalues --- 0.32147 0.33942 0.34153 0.34218 0.34459 Eigenvalues --- 0.34495 0.34598 0.35095 0.35164 0.35361 Eigenvalues --- 0.35401 0.35586 0.35676 0.35853 0.36054 Eigenvalues --- 0.36653 0.41691 0.42185 0.42672 0.44062 Eigenvalues --- 0.45457 0.45827 0.46157 0.46984 0.47905 Eigenvalues --- 0.49187 0.50424 0.892461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.35D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41359 0.41273 0.40651 0.40572 0.40565 D61 A39 A38 A51 A49 1 0.40486 -0.00698 0.00694 -0.00585 0.00557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.59126006D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54802 -0.50782 -0.04020 Iteration 1 RMS(Cart)= 0.00173219 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64957 -0.00001 -0.00001 0.00004 0.00003 2.64960 R2 2.62171 0.00001 0.00005 -0.00007 -0.00002 2.62169 R3 2.04429 -0.00000 0.00010 -0.00010 0.00000 2.04429 R4 2.80712 -0.00000 -0.00024 0.00023 -0.00001 2.80710 R5 2.64945 -0.00001 -0.00010 0.00007 -0.00003 2.64943 R6 2.65051 -0.00001 -0.00007 0.00008 0.00001 2.65052 R7 2.65665 -0.00001 -0.00005 0.00004 -0.00002 2.65663 R8 2.62033 0.00001 0.00002 -0.00002 0.00000 2.62034 R9 2.04377 0.00001 0.00011 -0.00009 0.00001 2.04378 R10 2.64035 0.00001 -0.00002 0.00003 0.00000 2.64036 R11 2.04577 0.00000 0.00001 -0.00001 0.00000 2.04578 R12 2.64272 0.00001 0.00001 -0.00001 0.00000 2.64273 R13 2.82409 0.00000 0.00004 -0.00003 0.00001 2.82411 R14 2.61290 0.00001 0.00003 -0.00001 0.00002 2.61292 R15 2.04562 -0.00000 -0.00001 -0.00000 -0.00001 2.04562 R16 2.04370 -0.00000 0.00005 -0.00006 -0.00000 2.04370 R17 2.29966 0.00000 0.00000 0.00000 0.00000 2.29967 R18 2.86576 -0.00000 -0.00002 0.00000 -0.00001 2.86574 R19 2.06572 0.00000 0.00002 -0.00002 0.00000 2.06572 R20 2.05564 0.00000 -0.00001 0.00001 0.00000 2.05565 R21 2.06568 -0.00000 0.00001 -0.00001 -0.00000 2.06568 R22 2.63695 0.00001 -0.00001 0.00006 0.00005 2.63700 R23 2.04995 0.00000 0.00004 -0.00003 0.00001 2.04996 R24 2.63676 0.00001 0.00004 -0.00008 -0.00004 2.63672 R25 2.84665 0.00000 0.00006 -0.00004 0.00001 2.84667 R26 2.62204 -0.00000 0.00002 0.00001 0.00003 2.62208 R27 2.04995 0.00000 -0.00001 0.00001 -0.00000 2.04995 R28 2.04429 0.00001 0.00008 -0.00007 0.00001 2.04430 R29 2.06282 -0.00000 0.00002 0.00001 0.00003 2.06285 R30 2.06887 -0.00000 0.00006 -0.00006 -0.00001 2.06886 R31 2.06268 -0.00000 -0.00007 0.00003 -0.00004 2.06265 A1 2.12202 -0.00002 -0.00005 0.00005 0.00001 2.12203 A2 2.09770 0.00002 -0.00014 0.00020 0.00007 2.09777 A3 2.06314 -0.00000 0.00018 -0.00025 -0.00007 2.06307 A4 2.12288 0.00006 -0.00026 0.00042 0.00016 2.12304 A5 2.03663 0.00003 0.00010 -0.00012 -0.00003 2.03660 A6 2.12263 -0.00005 0.00013 -0.00025 -0.00012 2.12251 A7 2.12092 -0.00003 -0.00012 0.00008 -0.00004 2.12088 A8 2.12075 0.00003 -0.00007 0.00011 0.00005 2.12079 A9 2.04078 0.00003 0.00019 -0.00019 0.00000 2.04078 A10 2.12176 -0.00001 -0.00009 0.00009 0.00001 2.12177 A11 2.09658 0.00000 -0.00032 0.00029 -0.00003 2.09655 A12 2.06442 0.00001 0.00039 -0.00037 0.00002 2.06445 A13 2.11071 -0.00000 -0.00007 0.00006 -0.00001 2.11070 A14 2.07111 0.00001 0.00013 -0.00009 0.00004 2.07116 A15 2.10136 -0.00000 -0.00007 0.00003 -0.00004 2.10132 A16 2.05924 0.00001 0.00014 -0.00014 0.00000 2.05924 A17 2.14747 -0.00001 -0.00010 0.00008 -0.00002 2.14745 A18 2.07648 0.00000 -0.00005 0.00007 0.00002 2.07650 A19 2.11141 0.00000 -0.00009 0.00009 0.00000 2.11141 A20 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 A21 2.10572 -0.00000 0.00008 -0.00008 -0.00000 2.10572 A22 2.12238 -0.00002 -0.00009 0.00008 -0.00000 2.12238 A23 2.09545 0.00001 -0.00034 0.00035 0.00001 2.09546 A24 2.06511 0.00001 0.00044 -0.00044 -0.00001 2.06510 A25 2.10677 0.00000 -0.00009 0.00010 0.00001 2.10678 A26 2.07590 0.00000 0.00005 -0.00003 0.00002 2.07592 A27 2.10052 -0.00001 0.00003 -0.00007 -0.00003 2.10048 A28 1.93635 0.00000 0.00002 -0.00002 -0.00000 1.93635 A29 1.89718 -0.00000 -0.00002 0.00002 -0.00000 1.89718 A30 1.93668 -0.00000 0.00001 -0.00001 -0.00000 1.93668 A31 1.90920 -0.00000 -0.00005 0.00004 -0.00001 1.90919 A32 1.87484 -0.00000 -0.00004 0.00003 -0.00001 1.87483 A33 1.90934 0.00000 0.00008 -0.00005 0.00003 1.90937 A34 2.11900 0.00000 -0.00003 0.00005 0.00001 2.11901 A35 2.07856 0.00000 0.00002 -0.00004 -0.00001 2.07855 A36 2.08563 -0.00000 0.00001 -0.00001 -0.00000 2.08563 A37 2.04763 0.00001 0.00004 -0.00006 -0.00002 2.04761 A38 2.11749 -0.00001 -0.00018 0.00007 -0.00012 2.11737 A39 2.11795 0.00000 0.00014 -0.00001 0.00014 2.11809 A40 2.11897 -0.00000 -0.00002 0.00002 -0.00000 2.11897 A41 2.08550 0.00000 0.00005 -0.00005 0.00000 2.08550 A42 2.07864 -0.00000 -0.00004 0.00004 -0.00000 2.07864 A43 2.12197 -0.00001 -0.00004 0.00007 0.00003 2.12200 A44 2.09823 -0.00001 -0.00041 0.00037 -0.00005 2.09818 A45 2.06263 0.00002 0.00044 -0.00042 0.00002 2.06265 A46 1.94479 -0.00000 0.00005 -0.00008 -0.00003 1.94475 A47 1.93687 -0.00001 -0.00019 0.00015 -0.00004 1.93683 A48 1.94450 -0.00000 -0.00002 0.00002 -0.00000 1.94450 A49 1.87328 0.00000 -0.00009 0.00003 -0.00006 1.87322 A50 1.88761 0.00000 0.00022 -0.00018 0.00004 1.88765 A51 1.87360 0.00000 0.00004 0.00006 0.00011 1.87371 D1 -3.11081 -0.00053 0.00058 -0.00079 -0.00020 -3.11101 D2 -0.01764 0.00045 -0.00019 0.00022 0.00003 -0.01762 D3 0.05856 -0.00059 0.00074 -0.00089 -0.00014 0.05842 D4 -3.13146 0.00039 -0.00003 0.00012 0.00009 -3.13137 D5 0.00623 -0.00020 0.00019 -0.00016 0.00002 0.00625 D6 -3.13488 -0.00013 -0.00000 0.00008 0.00007 -3.13481 D7 3.12058 -0.00014 0.00003 -0.00006 -0.00003 3.12055 D8 -0.02053 -0.00007 -0.00017 0.00018 0.00002 -0.02052 D9 -2.93215 0.00260 0.00000 0.00000 -0.00000 -2.93215 D10 0.25204 0.00158 0.00014 -0.00016 -0.00002 0.25202 D11 0.26026 0.00157 0.00082 -0.00106 -0.00024 0.26001 D12 -2.83874 0.00055 0.00096 -0.00122 -0.00026 -2.83900 D13 0.01683 -0.00045 0.00001 -0.00009 -0.00008 0.01676 D14 -3.09558 -0.00039 0.00044 -0.00055 -0.00011 -3.09569 D15 3.11000 0.00053 -0.00078 0.00094 0.00016 3.11016 D16 -0.00241 0.00059 -0.00035 0.00048 0.00013 -0.00228 D17 -3.11470 -0.00053 0.00023 -0.00033 -0.00010 -3.11480 D18 0.05844 -0.00059 0.00075 -0.00087 -0.00012 0.05832 D19 -0.01384 0.00045 0.00008 -0.00016 -0.00008 -0.01392 D20 -3.12388 0.00039 0.00060 -0.00070 -0.00010 -3.12398 D21 3.11572 0.00052 -0.00017 0.00019 0.00002 3.11574 D22 -0.00171 0.00059 -0.00049 0.00055 0.00007 -0.00165 D23 0.01486 -0.00045 -0.00002 0.00003 0.00001 0.01486 D24 -3.10258 -0.00039 -0.00034 0.00039 0.00005 -3.10253 D25 0.00561 -0.00019 -0.00002 0.00013 0.00011 0.00572 D26 -3.13194 -0.00013 0.00046 -0.00037 0.00009 -3.13185 D27 3.11622 -0.00013 -0.00055 0.00067 0.00013 3.11634 D28 -0.02133 -0.00007 -0.00007 0.00017 0.00011 -0.02123 D29 0.00221 -0.00008 -0.00010 0.00004 -0.00006 0.00215 D30 3.14108 0.00001 0.00003 -0.00012 -0.00009 3.14099 D31 3.13969 -0.00014 -0.00059 0.00055 -0.00004 3.13965 D32 -0.00462 -0.00006 -0.00046 0.00038 -0.00007 -0.00469 D33 -0.00120 0.00008 0.00016 -0.00017 -0.00001 -0.00122 D34 3.13010 0.00014 -0.00000 -0.00010 -0.00010 3.13001 D35 -3.14019 -0.00001 0.00003 -0.00001 0.00002 -3.14017 D36 -0.00889 0.00006 -0.00013 0.00006 -0.00006 -0.00895 D37 3.14133 -0.00005 -0.00083 0.00079 -0.00003 3.14129 D38 -0.00017 -0.00005 -0.00090 0.00085 -0.00006 -0.00023 D39 -0.00301 0.00005 -0.00069 0.00063 -0.00007 -0.00308 D40 3.13868 0.00004 -0.00077 0.00068 -0.00009 3.13859 D41 -0.00764 0.00020 -0.00010 0.00014 0.00004 -0.00760 D42 3.11020 0.00013 0.00020 -0.00021 -0.00000 3.11020 D43 -3.13871 0.00013 0.00007 0.00006 0.00012 -3.13859 D44 -0.02087 0.00007 0.00037 -0.00028 0.00008 -0.02079 D45 1.04244 0.00000 0.00052 -0.00047 0.00005 1.04248 D46 -3.14075 -0.00000 0.00046 -0.00042 0.00004 -3.14072 D47 -1.04037 0.00000 0.00055 -0.00048 0.00006 -1.04031 D48 -2.09907 -0.00000 0.00044 -0.00041 0.00003 -2.09904 D49 0.00093 -0.00000 0.00038 -0.00036 0.00002 0.00095 D50 2.10131 0.00000 0.00047 -0.00043 0.00004 2.10135 D51 0.00660 -0.00008 0.00001 -0.00003 -0.00003 0.00657 D52 -3.11863 0.00000 0.00032 -0.00030 0.00001 -3.11862 D53 -3.13548 -0.00014 0.00020 -0.00027 -0.00008 -3.13555 D54 0.02248 -0.00006 0.00051 -0.00055 -0.00004 0.02244 D55 -0.00741 0.00008 -0.00019 0.00017 -0.00002 -0.00743 D56 3.12146 0.00014 -0.00049 0.00043 -0.00006 3.12140 D57 3.11782 -0.00000 -0.00050 0.00044 -0.00006 3.11776 D58 -0.03650 0.00006 -0.00080 0.00070 -0.00010 -0.03660 D59 -0.54080 -0.00004 -0.00495 -0.00145 -0.00640 -0.54721 D60 1.54573 -0.00004 -0.00516 -0.00137 -0.00653 1.53919 D61 -2.65072 -0.00004 -0.00525 -0.00118 -0.00643 -2.65714 D62 2.61781 0.00004 -0.00463 -0.00173 -0.00637 2.61145 D63 -1.57884 0.00004 -0.00484 -0.00165 -0.00650 -1.58534 D64 0.50790 0.00004 -0.00493 -0.00146 -0.00639 0.50151 D65 -0.00458 0.00020 0.00019 -0.00011 0.00008 -0.00450 D66 3.10841 0.00014 -0.00025 0.00036 0.00011 3.10852 D67 -3.13349 0.00013 0.00048 -0.00037 0.00011 -3.13338 D68 -0.02050 0.00007 0.00005 0.00010 0.00014 -0.02036 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011032 0.001800 NO RMS Displacement 0.001733 0.001200 NO Predicted change in Energy=-1.788437D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864636 -1.173985 1.304985 2 6 0 0.006151 -0.077741 1.381738 3 6 0 1.311444 -0.167145 2.085153 4 6 0 2.066579 0.978015 2.377826 5 6 0 3.299666 0.893376 3.006358 6 6 0 3.839014 -0.344324 3.366105 7 6 0 3.098899 -1.493524 3.070653 8 6 0 1.870010 -1.406665 2.442844 9 1 0 1.347772 -2.324149 2.208145 10 1 0 3.515792 -2.456428 3.336756 11 6 0 5.162882 -0.490224 4.043951 12 8 0 5.592246 -1.590053 4.338812 13 6 0 5.966618 0.756201 4.360431 14 1 0 5.407467 1.424615 5.020364 15 1 0 6.892914 0.459552 4.847551 16 1 0 6.198042 1.314126 3.449359 17 1 0 3.838555 1.808112 3.218091 18 1 0 1.678975 1.959238 2.139799 19 6 0 -2.067233 -1.099895 0.617249 20 6 0 -2.460676 0.068794 -0.035911 21 6 0 -1.591863 1.158980 0.023279 22 6 0 -0.388881 1.088396 0.711122 23 1 0 0.259234 1.954440 0.697078 24 1 0 -1.853980 2.079102 -0.488027 25 6 0 -3.780188 0.156262 -0.757334 26 1 0 -4.074147 -0.810826 -1.169583 27 1 0 -4.577170 0.477355 -0.078885 28 1 0 -3.739646 0.876863 -1.576158 29 1 0 -2.713281 -1.970877 0.589133 30 1 0 -0.620252 -2.099272 1.809363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402109 0.000000 3 C 2.521451 1.485455 0.000000 4 C 3.791321 2.520353 1.402596 0.000000 5 C 4.950764 3.798645 2.434409 1.386622 0.000000 6 C 5.202007 4.324306 2.839162 2.422148 1.397217 7 C 4.350781 3.797627 2.434232 2.766622 2.396191 8 C 2.971052 2.523085 1.405827 2.393651 2.766162 9 H 2.652040 2.743946 2.160813 3.383750 3.847012 10 H 4.996088 4.668814 3.415622 3.849047 3.372989 11 C 6.655857 5.818023 4.332994 3.810353 2.542149 12 O 7.146226 6.498911 5.042709 4.782339 3.633012 13 C 7.728350 6.715299 5.263088 4.380665 2.994155 14 H 7.739253 6.683629 5.284559 4.282989 2.963319 15 H 8.683190 7.728393 6.259105 5.446270 4.060742 16 H 7.789124 6.674719 5.285268 4.281371 2.962071 17 H 5.888369 4.649297 3.401688 2.129556 1.082578 18 H 4.121160 2.742678 2.158603 1.081523 2.124529 19 C 1.387339 2.434781 3.800029 4.950327 6.203593 20 C 2.426900 2.848935 4.333990 5.210455 6.566344 21 C 2.759413 2.434859 3.799885 4.354404 5.735535 22 C 2.386920 1.402017 2.521001 2.969742 4.348738 23 H 3.379302 2.159299 2.744999 2.654207 3.962683 24 H 3.843992 3.407063 4.656908 4.979587 6.338512 25 C 3.810927 4.355083 5.840295 6.684998 8.051897 26 H 4.068948 4.867800 6.325522 7.313862 8.643837 27 H 4.292428 4.842353 6.306681 7.101091 8.469731 28 H 4.557703 4.867382 6.325240 7.025416 8.399503 29 H 2.136580 3.406978 4.657246 5.894273 7.085369 30 H 1.081792 2.159127 2.746020 4.124549 5.074889 6 7 8 9 10 6 C 0.000000 7 C 1.398472 0.000000 8 C 2.420321 1.382698 0.000000 9 H 3.386276 2.121392 1.081477 0.000000 10 H 2.136894 1.082494 2.147015 2.447769 0.000000 11 C 1.494452 2.492778 3.774441 4.613949 2.660636 12 O 2.360471 2.798987 4.181311 4.805643 2.463003 13 C 2.593557 3.866342 5.013713 5.954379 4.168386 14 H 2.885440 4.200761 5.212807 6.200237 4.634163 15 H 3.488152 4.622383 5.873239 6.742704 4.710668 16 H 2.884857 4.198929 5.210339 6.188924 4.628631 17 H 2.157519 3.386685 3.848503 4.929460 4.278383 18 H 3.387623 3.847627 3.384913 4.296716 4.929980 19 C 6.558265 5.732630 4.350723 3.961313 6.356576 20 C 7.171504 6.557472 5.203465 5.026552 7.312303 21 C 6.552010 6.190760 4.941801 5.054431 7.080850 22 C 5.193911 4.939464 3.785074 4.111265 5.891196 23 H 5.022235 5.058261 4.115741 4.666321 6.085131 24 H 7.289547 7.068159 5.882914 6.075292 8.002152 25 C 8.677878 8.043452 6.678969 6.422030 8.764647 26 H 9.132809 8.360518 6.981237 6.564784 8.978990 27 H 9.131006 8.527954 7.174593 6.941460 9.261194 28 H 9.129806 8.601005 7.268778 7.102763 9.374910 29 H 7.299988 6.337764 4.976057 4.386132 6.825433 30 H 5.038685 3.973647 2.661280 2.020573 4.423500 11 12 13 14 15 11 C 0.000000 12 O 1.216931 0.000000 13 C 1.516485 2.376033 0.000000 14 H 2.163288 3.096269 1.093133 0.000000 15 H 2.130929 2.480208 1.087801 1.779821 0.000000 16 H 2.163510 3.097155 1.093109 1.762179 1.779912 17 H 2.778171 3.984843 2.634408 2.420071 3.715220 18 H 4.665111 5.722483 4.976182 4.741849 6.063508 19 C 8.024247 8.529824 9.055344 9.035027 10.030531 20 C 8.664664 9.313405 9.529933 9.450494 10.558908 21 C 8.031952 8.820002 8.723746 8.604188 9.785410 22 C 6.664972 7.490534 7.336223 7.230509 8.398216 23 H 6.420568 7.366592 6.886956 6.743576 7.966607 24 H 8.739371 9.602466 9.296201 9.137797 10.373017 25 C 10.170977 10.810312 11.025048 10.927192 12.059097 26 H 10.611617 11.152971 11.569511 11.541822 12.573631 27 H 10.620857 11.278619 11.443634 11.251339 12.483306 28 H 10.616476 11.320634 11.378454 11.290874 12.429382 29 H 8.727087 9.120686 9.848873 9.854529 10.785180 30 H 6.405237 6.727002 7.618959 7.685162 8.498578 16 17 18 19 20 16 H 0.000000 17 H 2.421711 0.000000 18 H 4.749008 2.418541 0.000000 19 C 9.064387 7.078080 5.070555 0.000000 20 C 9.416547 7.300279 5.044225 1.395438 0.000000 21 C 8.511446 6.333849 3.977242 2.383546 1.395294 22 C 7.136978 4.967304 2.659984 2.759401 2.426928 23 H 6.576814 4.380463 2.024137 3.840284 3.389815 24 H 8.995735 6.798066 4.404726 3.372407 2.147982 25 C 10.890454 8.750878 6.437901 2.530143 1.506391 26 H 11.461584 9.419203 7.191918 2.702598 2.159221 27 H 11.368988 9.135940 6.801315 3.045013 2.155996 28 H 11.144715 9.015608 6.658929 3.393461 2.158959 29 H 9.918862 8.007418 6.094447 1.084795 2.148196 30 H 7.799359 6.093696 4.676231 2.124533 3.390088 21 22 23 24 25 21 C 0.000000 22 C 1.387543 0.000000 23 H 2.124458 1.081796 0.000000 24 H 1.084787 2.136813 2.426044 0.000000 25 C 2.530527 3.811325 4.654642 2.734981 0.000000 26 H 3.385970 4.552503 5.468941 3.707472 1.091613 27 H 3.063839 4.305723 5.116122 3.185711 1.094794 28 H 2.692724 4.062515 4.724386 2.486995 1.091505 29 H 3.372503 3.844070 4.924999 4.277967 2.734224 30 H 3.840616 3.379481 4.294561 4.925331 4.654090 26 27 28 29 30 26 H 0.000000 27 H 1.761268 0.000000 28 H 1.767906 1.761499 0.000000 29 H 2.508138 3.148678 3.721765 0.000000 30 H 4.739578 5.085438 5.481765 2.426153 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2388133 0.2021994 0.1863864 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.7253838033 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 6.94D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000083 -0.000461 -0.000018 Rot= 1.000000 0.000087 0.000010 0.000043 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) = -655.457241595 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0043 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 -0.001224760 0.000808844 0.002378775 2 6 0.001185311 -0.001091725 -0.002336589 3 6 0.001348410 0.000048290 -0.002494162 4 6 -0.001309766 0.000237254 0.002455882 5 6 0.000001442 0.000000255 -0.000001558 6 6 -0.000000478 0.000000984 0.000002092 7 6 0.000000694 -0.000002055 -0.000002323 8 6 -0.000001072 0.000001040 0.000001452 9 1 -0.000001415 -0.000000127 0.000002577 10 1 0.000000355 0.000000060 0.000000803 11 6 0.000000026 -0.000000837 0.000000036 12 8 -0.000001115 0.000000185 -0.000000421 13 6 0.000000963 0.000000955 -0.000001306 14 1 0.000000225 0.000001038 0.000000013 15 1 -0.000000845 -0.000000167 0.000000058 16 1 -0.000000367 0.000000415 0.000000121 17 1 0.000000114 -0.000000255 0.000000251 18 1 0.000001263 -0.000000709 0.000001021 19 6 0.000001892 -0.000002303 0.000000786 20 6 -0.000000359 0.000002993 0.000001767 21 6 -0.000000164 -0.000001183 -0.000001473 22 6 0.000001606 -0.000000246 -0.000001710 23 1 -0.000000955 -0.000000637 -0.000002795 24 1 -0.000000314 0.000000417 0.000000377 25 6 -0.000006055 -0.000000513 -0.000001307 26 1 0.000001395 -0.000000033 0.000000190 27 1 0.000002837 -0.000000430 -0.000000377 28 1 0.000000538 -0.000000517 -0.000000699 29 1 -0.000000290 0.000000718 0.000000669 30 1 0.000000885 -0.000001713 -0.000002148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494162 RMS 0.000593614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002598670 RMS 0.000330459 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 17 out of 31 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= -9.31D-09 DEPred=-1.79D-08 R= 5.20D-01 Trust test= 5.20D-01 RLast= 1.58D-02 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00004 0.00137 0.00421 0.01121 0.01595 Eigenvalues --- 0.01663 0.01783 0.01822 0.01875 0.02075 Eigenvalues --- 0.02143 0.02162 0.02192 0.02219 0.02268 Eigenvalues --- 0.02306 0.02430 0.02499 0.02613 0.02654 Eigenvalues --- 0.02879 0.03560 0.06683 0.06768 0.07025 Eigenvalues --- 0.07137 0.12707 0.12861 0.13732 0.14410 Eigenvalues --- 0.14520 0.14913 0.15258 0.15812 0.15875 Eigenvalues --- 0.15989 0.16013 0.16023 0.16051 0.16180 Eigenvalues --- 0.18330 0.20002 0.20410 0.20936 0.22145 Eigenvalues --- 0.22535 0.22966 0.23220 0.23723 0.25389 Eigenvalues --- 0.27487 0.29129 0.31010 0.31417 0.31726 Eigenvalues --- 0.32143 0.33947 0.34167 0.34222 0.34464 Eigenvalues --- 0.34494 0.34593 0.35101 0.35144 0.35360 Eigenvalues --- 0.35406 0.35584 0.35679 0.35855 0.36054 Eigenvalues --- 0.36650 0.41583 0.42185 0.42612 0.43919 Eigenvalues --- 0.45456 0.45807 0.46180 0.46989 0.47913 Eigenvalues --- 0.49741 0.50474 0.892481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.18D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41419 0.41215 0.40731 0.40606 0.40527 D61 A38 A39 A51 A49 1 0.40402 0.00686 -0.00686 -0.00590 0.00553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.72911064D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83426 0.16690 -0.00122 0.00006 Iteration 1 RMS(Cart)= 0.00028232 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64960 -0.00001 -0.00001 -0.00001 -0.00001 2.64959 R2 2.62169 -0.00000 0.00000 0.00001 0.00001 2.62170 R3 2.04429 0.00000 -0.00000 0.00000 0.00000 2.04429 R4 2.80710 -0.00000 0.00000 -0.00000 -0.00000 2.80710 R5 2.64943 -0.00001 0.00000 0.00001 0.00001 2.64944 R6 2.65052 -0.00001 -0.00000 0.00000 0.00000 2.65052 R7 2.65663 -0.00001 0.00000 -0.00000 0.00000 2.65663 R8 2.62034 0.00000 -0.00000 0.00000 0.00000 2.62034 R9 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R10 2.64036 0.00001 -0.00000 -0.00000 -0.00000 2.64035 R11 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R12 2.64273 0.00001 -0.00000 0.00000 0.00000 2.64273 R13 2.82411 -0.00000 -0.00000 -0.00000 -0.00000 2.82410 R14 2.61292 -0.00000 -0.00000 0.00000 -0.00000 2.61292 R15 2.04562 0.00000 0.00000 -0.00000 0.00000 2.04562 R16 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R17 2.29967 -0.00000 -0.00000 0.00000 0.00000 2.29967 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R20 2.05565 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R22 2.63700 0.00001 -0.00001 0.00000 -0.00001 2.63699 R23 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R24 2.63672 0.00001 0.00001 0.00000 0.00001 2.63673 R25 2.84667 0.00000 -0.00000 0.00001 0.00001 2.84667 R26 2.62208 0.00000 -0.00001 -0.00000 -0.00001 2.62207 R27 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R28 2.04430 -0.00000 -0.00000 0.00000 -0.00000 2.04430 R29 2.06285 -0.00000 -0.00001 -0.00000 -0.00001 2.06284 R30 2.06886 -0.00000 0.00000 -0.00001 -0.00001 2.06886 R31 2.06265 0.00000 0.00001 0.00000 0.00001 2.06265 A1 2.12203 -0.00002 -0.00000 0.00000 -0.00000 2.12202 A2 2.09777 0.00001 -0.00001 0.00002 0.00001 2.09778 A3 2.06307 0.00001 0.00001 -0.00002 -0.00001 2.06306 A4 2.12304 -0.00000 -0.00003 0.00003 0.00000 2.12304 A5 2.03660 0.00004 0.00000 -0.00001 -0.00001 2.03659 A6 2.12251 0.00000 0.00002 -0.00002 0.00000 2.12251 A7 2.12088 0.00000 0.00001 0.00000 0.00001 2.12089 A8 2.12079 -0.00000 -0.00001 -0.00000 -0.00001 2.12078 A9 2.04078 0.00003 -0.00000 0.00001 0.00000 2.04078 A10 2.12177 -0.00002 -0.00000 -0.00000 -0.00001 2.12177 A11 2.09655 0.00001 0.00001 0.00001 0.00001 2.09656 A12 2.06445 0.00000 -0.00000 0.00000 -0.00000 2.06444 A13 2.11070 -0.00000 0.00000 -0.00000 0.00000 2.11070 A14 2.07116 0.00000 -0.00001 0.00001 0.00000 2.07116 A15 2.10132 -0.00000 0.00001 -0.00001 -0.00000 2.10132 A16 2.05924 0.00001 -0.00000 0.00000 0.00000 2.05924 A17 2.14745 -0.00000 0.00000 -0.00000 -0.00000 2.14745 A18 2.07650 -0.00000 -0.00000 -0.00000 -0.00000 2.07649 A19 2.11141 -0.00000 -0.00000 -0.00001 -0.00001 2.11141 A20 2.06601 0.00000 -0.00000 -0.00000 -0.00000 2.06600 A21 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A22 2.12238 -0.00002 0.00000 0.00000 0.00000 2.12238 A23 2.09546 0.00000 -0.00000 -0.00000 -0.00000 2.09546 A24 2.06510 0.00001 0.00000 -0.00000 0.00000 2.06510 A25 2.10678 -0.00000 -0.00000 -0.00000 -0.00001 2.10677 A26 2.07592 0.00000 -0.00000 0.00001 0.00000 2.07593 A27 2.10048 0.00000 0.00001 -0.00000 0.00000 2.10049 A28 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A29 1.89718 -0.00000 0.00000 -0.00001 -0.00001 1.89718 A30 1.93668 0.00000 0.00000 0.00000 0.00001 1.93669 A31 1.90919 -0.00000 0.00000 -0.00001 -0.00000 1.90919 A32 1.87483 -0.00000 0.00000 -0.00001 -0.00000 1.87483 A33 1.90937 0.00000 -0.00000 0.00001 0.00001 1.90938 A34 2.11901 -0.00000 -0.00000 0.00001 0.00001 2.11902 A35 2.07855 0.00000 0.00000 -0.00000 0.00000 2.07855 A36 2.08563 0.00000 0.00000 -0.00001 -0.00001 2.08562 A37 2.04761 0.00001 0.00000 -0.00001 -0.00000 2.04761 A38 2.11737 -0.00001 0.00002 -0.00000 0.00002 2.11739 A39 2.11809 -0.00000 -0.00002 0.00001 -0.00001 2.11807 A40 2.11897 -0.00000 0.00000 -0.00000 -0.00000 2.11897 A41 2.08550 0.00000 -0.00000 0.00000 0.00000 2.08551 A42 2.07864 -0.00000 -0.00000 -0.00000 -0.00000 2.07864 A43 2.12200 -0.00002 -0.00000 0.00001 0.00001 2.12200 A44 2.09818 0.00001 0.00001 -0.00000 0.00000 2.09819 A45 2.06265 0.00001 -0.00000 -0.00001 -0.00001 2.06264 A46 1.94475 -0.00000 0.00001 -0.00001 -0.00001 1.94474 A47 1.93683 -0.00000 0.00001 -0.00002 -0.00001 1.93681 A48 1.94450 0.00000 0.00000 -0.00000 -0.00000 1.94450 A49 1.87322 0.00000 0.00001 0.00002 0.00003 1.87324 A50 1.88765 0.00000 -0.00001 0.00001 0.00000 1.88765 A51 1.87371 0.00000 -0.00002 0.00001 -0.00001 1.87370 D1 -3.11101 -0.00053 0.00003 -0.00003 0.00000 -3.11101 D2 -0.01762 0.00045 -0.00000 -0.00004 -0.00004 -0.01766 D3 0.05842 -0.00059 0.00003 -0.00007 -0.00005 0.05838 D4 -3.13137 0.00038 -0.00001 -0.00008 -0.00009 -3.13146 D5 0.00625 -0.00020 -0.00000 0.00001 0.00001 0.00626 D6 -3.13481 -0.00013 -0.00001 0.00002 0.00001 -3.13480 D7 3.12055 -0.00013 0.00000 0.00005 0.00006 3.12060 D8 -0.02052 -0.00007 -0.00000 0.00006 0.00005 -0.02046 D9 -2.93215 0.00260 0.00000 0.00000 0.00000 -2.93215 D10 0.25202 0.00158 0.00000 -0.00007 -0.00007 0.25195 D11 0.26001 0.00158 0.00004 0.00001 0.00005 0.26006 D12 -2.83900 0.00055 0.00004 -0.00007 -0.00002 -2.83902 D13 0.01676 -0.00045 0.00001 0.00003 0.00004 0.01680 D14 -3.09569 -0.00038 0.00002 0.00004 0.00006 -3.09563 D15 3.11016 0.00053 -0.00003 0.00003 -0.00000 3.11016 D16 -0.00228 0.00059 -0.00002 0.00003 0.00001 -0.00227 D17 -3.11480 -0.00053 0.00002 -0.00003 -0.00001 -3.11481 D18 0.05832 -0.00059 0.00002 -0.00005 -0.00002 0.05830 D19 -0.01392 0.00045 0.00001 0.00004 0.00005 -0.01386 D20 -3.12398 0.00039 0.00002 0.00002 0.00004 -3.12394 D21 3.11574 0.00053 -0.00000 0.00000 -0.00000 3.11574 D22 -0.00165 0.00059 -0.00001 -0.00001 -0.00002 -0.00167 D23 0.01486 -0.00045 -0.00000 -0.00007 -0.00007 0.01479 D24 -3.10253 -0.00039 -0.00001 -0.00008 -0.00008 -3.10261 D25 0.00572 -0.00019 -0.00002 -0.00000 -0.00002 0.00570 D26 -3.13185 -0.00013 -0.00001 0.00002 0.00000 -3.13185 D27 3.11634 -0.00013 -0.00002 0.00002 -0.00001 3.11634 D28 -0.02123 -0.00007 -0.00002 0.00004 0.00002 -0.02121 D29 0.00215 -0.00008 0.00001 -0.00001 -0.00000 0.00215 D30 3.14099 0.00001 0.00002 -0.00003 -0.00001 3.14098 D31 3.13965 -0.00014 0.00000 -0.00003 -0.00003 3.13962 D32 -0.00469 -0.00005 0.00001 -0.00005 -0.00003 -0.00473 D33 -0.00122 0.00008 0.00000 -0.00001 -0.00001 -0.00123 D34 3.13001 0.00014 0.00002 0.00000 0.00002 3.13003 D35 -3.14017 -0.00001 -0.00000 -0.00000 -0.00000 -3.14018 D36 -0.00895 0.00006 0.00001 0.00002 0.00003 -0.00892 D37 3.14129 -0.00005 0.00000 -0.00000 -0.00000 3.14129 D38 -0.00023 -0.00005 0.00001 -0.00001 -0.00000 -0.00023 D39 -0.00308 0.00005 0.00001 -0.00002 -0.00001 -0.00308 D40 3.13859 0.00005 0.00001 -0.00002 -0.00001 3.13858 D41 -0.00760 0.00020 -0.00001 0.00006 0.00005 -0.00755 D42 3.11020 0.00014 0.00000 0.00007 0.00007 3.11026 D43 -3.13859 0.00013 -0.00002 0.00004 0.00002 -3.13857 D44 -0.02079 0.00007 -0.00001 0.00005 0.00003 -0.02076 D45 1.04248 0.00000 -0.00001 0.00003 0.00002 1.04251 D46 -3.14072 -0.00000 -0.00001 0.00002 0.00001 -3.14070 D47 -1.04031 0.00000 -0.00001 0.00003 0.00002 -1.04029 D48 -2.09904 0.00000 -0.00000 0.00002 0.00002 -2.09902 D49 0.00095 -0.00000 -0.00000 0.00001 0.00001 0.00096 D50 2.10135 0.00000 -0.00001 0.00003 0.00002 2.10137 D51 0.00657 -0.00008 0.00000 0.00002 0.00002 0.00660 D52 -3.11862 0.00000 -0.00000 -0.00001 -0.00001 -3.11863 D53 -3.13555 -0.00014 0.00001 0.00001 0.00003 -3.13553 D54 0.02244 -0.00006 0.00001 -0.00002 -0.00001 0.02243 D55 -0.00743 0.00008 0.00000 -0.00003 -0.00003 -0.00746 D56 3.12140 0.00014 0.00001 -0.00003 -0.00002 3.12138 D57 3.11776 -0.00000 0.00001 -0.00000 0.00001 3.11777 D58 -0.03660 0.00006 0.00001 0.00000 0.00002 -0.03659 D59 -0.54721 -0.00004 0.00105 0.00002 0.00107 -0.54613 D60 1.53919 -0.00004 0.00107 0.00002 0.00109 1.54028 D61 -2.65714 -0.00004 0.00106 0.00002 0.00107 -2.65607 D62 2.61145 0.00004 0.00105 -0.00001 0.00104 2.61249 D63 -1.58534 0.00004 0.00107 -0.00001 0.00106 -1.58428 D64 0.50151 0.00004 0.00105 -0.00001 0.00104 0.50255 D65 -0.00450 0.00020 -0.00001 0.00000 -0.00001 -0.00451 D66 3.10852 0.00013 -0.00002 -0.00000 -0.00002 3.10849 D67 -3.13338 0.00013 -0.00002 0.00000 -0.00001 -3.13340 D68 -0.02036 0.00007 -0.00002 -0.00001 -0.00003 -0.02039 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001870 0.001800 NO RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-2.550964D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4021 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3873 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0818 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4855 -DE/DX = 0.0 ! ! R5 R(2,22) 1.402 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4026 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4058 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0815 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3985 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4945 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3827 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2169 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3954 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3953 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5064 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3875 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0818 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.5831 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.1933 -DE/DX = 0.0 ! ! A3 A(19,1,30) 118.2051 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.641 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.6885 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.611 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5174 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.5124 -DE/DX = 0.0 ! ! A9 A(4,3,8) 116.9279 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5686 -DE/DX = 0.0 ! ! A11 A(3,4,18) 120.1235 -DE/DX = 0.0 ! ! A12 A(5,4,18) 118.2841 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9342 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.6687 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3967 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.9856 -DE/DX = 0.0 ! ! A17 A(5,6,11) 123.0397 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.9746 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.975 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3734 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.6489 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.6034 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.0609 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.3216 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7096 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9416 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3488 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9445 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.7006 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9637 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3888 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4199 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3987 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.4103 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.092 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4977 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.3195 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.3163 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.3574 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.4083 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4904 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.0974 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.5815 -DE/DX = 0.0 ! ! A44 A(2,22,23) 120.217 -DE/DX = 0.0 ! ! A45 A(21,22,23) 118.1811 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4261 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.972 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4116 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3274 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1542 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3555 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -178.2476 -DE/DX = -0.0005 ! ! D2 D(19,1,2,22) -1.0094 -DE/DX = 0.0004 ! ! D3 D(30,1,2,3) 3.3472 -DE/DX = -0.0006 ! ! D4 D(30,1,2,22) -179.4145 -DE/DX = 0.0004 ! ! D5 D(2,1,19,20) 0.3583 -DE/DX = -0.0002 ! ! D6 D(2,1,19,29) -179.6114 -DE/DX = -0.0001 ! ! D7 D(30,1,19,20) 178.7941 -DE/DX = -0.0001 ! ! D8 D(30,1,19,29) -1.1756 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -167.9999 -DE/DX = 0.0026 ! ! D10 D(1,2,3,8) 14.4398 -DE/DX = 0.0016 ! ! D11 D(22,2,3,4) 14.8976 -DE/DX = 0.0016 ! ! D12 D(22,2,3,8) -162.6627 -DE/DX = 0.0006 ! ! D13 D(1,2,22,21) 0.9601 -DE/DX = -0.0004 ! ! D14 D(1,2,22,23) -177.37 -DE/DX = -0.0004 ! ! D15 D(3,2,22,21) 178.1993 -DE/DX = 0.0005 ! ! D16 D(3,2,22,23) -0.1308 -DE/DX = 0.0006 ! ! D17 D(2,3,4,5) -178.4646 -DE/DX = -0.0005 ! ! D18 D(2,3,4,18) 3.3417 -DE/DX = -0.0006 ! ! D19 D(8,3,4,5) -0.7974 -DE/DX = 0.0005 ! ! D20 D(8,3,4,18) -178.991 -DE/DX = 0.0004 ! ! D21 D(2,3,8,7) 178.5189 -DE/DX = 0.0005 ! ! D22 D(2,3,8,9) -0.0944 -DE/DX = 0.0006 ! ! D23 D(4,3,8,7) 0.8516 -DE/DX = -0.0005 ! ! D24 D(4,3,8,9) -177.7618 -DE/DX = -0.0004 ! ! D25 D(3,4,5,6) 0.3276 -DE/DX = -0.0002 ! ! D26 D(3,4,5,17) -179.442 -DE/DX = -0.0001 ! ! D27 D(18,4,5,6) 178.5534 -DE/DX = -0.0001 ! ! D28 D(18,4,5,17) -1.2162 -DE/DX = -0.0001 ! ! D29 D(4,5,6,7) 0.1231 -DE/DX = -0.0001 ! ! D30 D(4,5,6,11) 179.9655 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.8887 -DE/DX = -0.0001 ! ! D32 D(17,5,6,11) -0.269 -DE/DX = -0.0001 ! ! D33 D(5,6,7,8) -0.0697 -DE/DX = 0.0001 ! ! D34 D(5,6,7,10) 179.3361 -DE/DX = 0.0001 ! ! D35 D(11,6,7,8) -179.9186 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.5128 -DE/DX = 0.0001 ! ! D37 D(5,6,11,12) 179.9829 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0131 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.1762 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.8278 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.4356 -DE/DX = 0.0002 ! ! D42 D(6,7,8,9) 178.2011 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) -179.8279 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) -1.1911 -DE/DX = 0.0001 ! ! D45 D(6,11,13,14) 59.7299 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9498 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6054 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.2661 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0542 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3986 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3765 -DE/DX = -0.0001 ! ! D52 D(1,19,20,25) -178.6839 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.6539 -DE/DX = -0.0001 ! ! D54 D(29,19,20,25) 1.2856 -DE/DX = -0.0001 ! ! D55 D(19,20,21,22) -0.4257 -DE/DX = 0.0001 ! ! D56 D(19,20,21,24) 178.8429 -DE/DX = 0.0001 ! ! D57 D(25,20,21,22) 178.6343 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -2.0971 -DE/DX = 0.0001 ! ! D59 D(19,20,25,26) -31.3525 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 88.1892 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.2432 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.625 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -90.8333 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 28.7344 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.258 -DE/DX = 0.0002 ! ! D66 D(20,21,22,23) 178.1049 -DE/DX = 0.0001 ! ! D67 D(24,21,22,2) -179.5295 -DE/DX = 0.0001 ! ! D68 D(24,21,22,23) -1.1666 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03902482 RMS(Int)= 0.01312605 Iteration 2 RMS(Cart)= 0.00197571 RMS(Int)= 0.01311037 Iteration 3 RMS(Cart)= 0.00001869 RMS(Int)= 0.01311037 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.01311037 Iteration 1 RMS(Cart)= 0.02400081 RMS(Int)= 0.00770751 Iteration 2 RMS(Cart)= 0.01410498 RMS(Int)= 0.00859020 Iteration 3 RMS(Cart)= 0.00828802 RMS(Int)= 0.00978175 Iteration 4 RMS(Cart)= 0.00487021 RMS(Int)= 0.01063924 Iteration 5 RMS(Cart)= 0.00286207 RMS(Int)= 0.01118438 Iteration 6 RMS(Cart)= 0.00168206 RMS(Int)= 0.01151683 Iteration 7 RMS(Cart)= 0.00098860 RMS(Int)= 0.01171601 Iteration 8 RMS(Cart)= 0.00058105 RMS(Int)= 0.01183432 Iteration 9 RMS(Cart)= 0.00034151 RMS(Int)= 0.01190426 Iteration 10 RMS(Cart)= 0.00020073 RMS(Int)= 0.01194552 Iteration 11 RMS(Cart)= 0.00011798 RMS(Int)= 0.01196981 Iteration 12 RMS(Cart)= 0.00006935 RMS(Int)= 0.01198411 Iteration 13 RMS(Cart)= 0.00004076 RMS(Int)= 0.01199252 Iteration 14 RMS(Cart)= 0.00002396 RMS(Int)= 0.01199746 Iteration 15 RMS(Cart)= 0.00001408 RMS(Int)= 0.01200037 Iteration 16 RMS(Cart)= 0.00000828 RMS(Int)= 0.01200207 Iteration 17 RMS(Cart)= 0.00000486 RMS(Int)= 0.01200308 Iteration 18 RMS(Cart)= 0.00000286 RMS(Int)= 0.01200367 Iteration 19 RMS(Cart)= 0.00000168 RMS(Int)= 0.01200402 Iteration 20 RMS(Cart)= 0.00000099 RMS(Int)= 0.01200422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868593 -1.154127 1.330787 2 6 0 0.058347 -0.102447 1.282124 3 6 0 1.369108 -0.186357 1.975991 4 6 0 2.071284 0.966272 2.358915 5 6 0 3.286153 0.889200 3.023013 6 6 0 3.850765 -0.347446 3.346019 7 6 0 3.151038 -1.503146 2.984024 8 6 0 1.940205 -1.423759 2.321015 9 1 0 1.445016 -2.344675 2.044394 10 1 0 3.582662 -2.464620 3.231236 11 6 0 5.156161 -0.485314 4.060493 12 8 0 5.606962 -1.584472 4.324460 13 6 0 5.913889 0.768430 4.453460 14 1 0 5.315332 1.393630 5.121374 15 1 0 6.832369 0.477077 4.958290 16 1 0 6.158216 1.369708 3.573729 17 1 0 3.788354 1.808834 3.295963 18 1 0 1.657413 1.945635 2.160301 19 6 0 -2.098218 -1.068810 0.693794 20 6 0 -2.471844 0.073769 -0.015201 21 6 0 -1.558537 1.128386 -0.058837 22 6 0 -0.328363 1.046616 0.578010 23 1 0 0.348430 1.886618 0.493060 24 1 0 -1.809477 2.030166 -0.607247 25 6 0 -3.819240 0.175554 -0.681349 26 1 0 -4.172278 -0.801065 -1.018976 27 1 0 -4.569538 0.572223 0.010737 28 1 0 -3.787244 0.842831 -1.544794 29 1 0 -2.783533 -1.908073 0.754582 30 1 0 -0.644532 -2.052321 1.890879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402717 0.000000 3 C 2.521938 1.485459 0.000000 4 C 3.767760 2.520626 1.402938 0.000000 5 C 4.929576 3.799051 2.434777 1.386676 0.000000 6 C 5.194635 4.324596 2.839287 2.422144 1.397288 7 C 4.360326 3.797784 2.434201 2.766705 2.396476 8 C 2.990418 2.523203 1.405830 2.393923 2.766615 9 H 2.698041 2.744357 2.160735 3.384303 3.847782 10 H 5.014257 4.669015 3.415544 3.849185 3.373335 11 C 6.648027 5.818387 4.333161 3.810372 2.542161 12 O 7.147034 6.499180 5.042761 4.782330 3.633039 13 C 7.710342 6.715889 5.263506 4.380852 2.994288 14 H 7.687688 6.679370 5.287956 4.282249 2.962286 15 H 8.667434 7.728999 6.259510 5.446465 4.060885 16 H 7.795934 6.680352 5.282960 4.282703 2.963600 17 H 5.859027 4.649892 3.402332 2.129858 1.082790 18 H 4.083788 2.742781 2.159278 1.081614 2.124410 19 C 1.387450 2.435315 3.800671 4.929395 6.184700 20 C 2.426896 2.848854 4.334216 5.203173 6.561265 21 C 2.759881 2.434634 3.800025 4.364334 5.746828 22 C 2.387842 1.402022 2.521107 2.989378 4.366639 23 H 3.380689 2.159432 2.745559 2.701236 4.003213 24 H 3.844601 3.406835 4.657199 4.999029 6.359719 25 C 3.810913 4.355248 5.840496 6.675831 8.044762 26 H 4.069444 4.866345 6.328875 7.315443 8.650021 27 H 4.291831 4.846537 6.301205 7.054767 8.419392 28 H 4.557997 4.865551 6.327964 7.041061 8.420211 29 H 2.137158 3.408059 4.658388 5.865577 7.057734 30 H 1.081970 2.160239 2.746600 4.087374 5.038309 6 7 8 9 10 6 C 0.000000 7 C 1.398679 0.000000 8 C 2.420604 1.382750 0.000000 9 H 3.386855 2.121695 1.081581 0.000000 10 H 2.137167 1.082518 2.146988 2.447961 0.000000 11 C 1.494502 2.493047 3.774762 4.614594 2.661056 12 O 2.360467 2.799097 4.181474 4.806080 2.463248 13 C 2.593855 3.866865 5.014297 5.955321 4.169060 14 H 2.885859 4.200446 5.212597 6.198555 4.632587 15 H 3.488440 4.622900 5.873811 6.743637 4.711357 16 H 2.885273 4.200496 5.211945 6.192719 4.631723 17 H 2.157763 3.387135 3.849134 4.930446 4.278891 18 H 3.387468 3.847535 3.385058 4.297128 4.929892 19 C 6.553249 5.743561 4.368375 4.000807 6.376464 20 C 7.172908 6.564969 5.212167 5.043074 7.323921 21 C 6.559854 6.193874 4.941492 5.050452 7.082811 22 C 5.202922 4.939273 3.779844 4.098293 5.887657 23 H 5.039520 5.054702 4.102897 4.638208 6.073807 24 H 7.302033 7.070236 5.879153 6.063181 8.000764 25 C 8.678836 8.052190 6.689036 6.441554 8.778781 26 H 9.144844 8.375434 6.993264 6.581866 8.998378 27 H 9.103374 8.529648 7.190139 6.987053 9.276443 28 H 9.147459 8.611247 7.272248 7.100635 9.384307 29 H 7.291435 6.352442 5.000198 4.442394 6.853612 30 H 5.023120 3.987846 2.694620 2.115478 4.453731 11 12 13 14 15 11 C 0.000000 12 O 1.216983 0.000000 13 C 1.516723 2.376340 0.000000 14 H 2.163616 3.096645 1.093277 0.000000 15 H 2.131175 2.480593 1.087817 1.779906 0.000000 16 H 2.163831 3.097524 1.093233 1.762450 1.779967 17 H 2.778222 3.984929 2.634414 2.415819 3.715230 18 H 4.664920 5.722253 4.976140 4.738463 6.063462 19 C 8.018799 8.533314 9.039048 8.979298 10.016540 20 C 8.666621 9.319310 9.527434 9.421600 10.557776 21 C 8.041149 8.827076 8.736564 8.611331 9.798116 22 C 6.674915 7.495771 7.352700 7.253541 8.413519 23 H 6.439480 7.374296 6.921664 6.806940 7.997908 24 H 8.754173 9.612019 9.319501 9.164343 10.395613 25 C 10.172493 10.817074 11.020506 10.890166 12.056252 26 H 10.626405 11.171373 11.581953 11.512399 12.588233 27 H 10.588113 11.261470 11.387648 11.158135 12.429433 28 H 10.638031 11.339800 11.405988 11.295932 12.457932 29 H 8.717341 9.124098 9.822958 9.775568 10.762233 30 H 6.388331 6.724759 7.585272 7.604648 8.468230 16 17 18 19 20 16 H 0.000000 17 H 2.426156 0.000000 18 H 4.752547 2.418543 0.000000 19 C 9.077946 7.050095 5.034112 0.000000 20 C 9.435986 7.291388 5.028664 1.395620 0.000000 21 C 8.532412 6.348775 3.991843 2.384403 1.395798 22 C 7.152232 4.991553 2.693545 2.760583 2.427518 23 H 6.596312 4.437949 2.120521 3.841996 3.390973 24 H 9.022245 6.827865 4.436867 3.373385 2.148660 25 C 10.912439 8.738540 6.418870 2.530094 1.506515 26 H 11.511920 9.423478 7.185922 2.703145 2.159716 27 H 11.332061 9.065113 6.729176 3.044171 2.156258 28 H 11.197726 9.041890 6.677440 3.393885 2.159025 29 H 9.932086 7.966411 6.045587 1.085226 2.148817 30 H 7.798696 6.044275 4.621169 2.124502 3.390054 21 22 23 24 25 21 C 0.000000 22 C 1.387657 0.000000 23 H 2.125096 1.082066 0.000000 24 H 1.084864 2.136798 2.426488 0.000000 25 C 2.531044 3.811949 4.655797 2.735731 0.000000 26 H 3.387667 4.554117 5.472358 3.710556 1.091977 27 H 3.062725 4.305162 5.113383 3.182050 1.095115 28 H 2.693835 4.063458 4.727171 2.490045 1.091705 29 H 3.373774 3.845677 4.927197 4.279380 2.734244 30 H 3.841054 3.380385 4.295941 4.925894 4.653875 26 27 28 29 30 26 H 0.000000 27 H 1.761830 0.000000 28 H 1.768370 1.762070 0.000000 29 H 2.509898 3.145630 3.723177 0.000000 30 H 4.741085 5.082208 5.482918 2.426376 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2385884 0.2018095 0.1866185 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4574936965 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.31D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.26D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.016951 -0.003581 -0.030554 Rot= 1.000000 -0.000487 -0.000013 -0.000415 Ang= -0.07 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) = -655.458033656 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0043 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 0.000812610 -0.000193145 0.000104355 2 6 -0.001271159 0.001191541 0.001971707 3 6 -0.001352270 -0.000244566 0.003051507 4 6 -0.000472635 0.000217780 -0.000627712 5 6 0.000343446 -0.000138929 -0.000000644 6 6 -0.000269080 -0.000015294 -0.000116132 7 6 0.000151997 0.000080372 0.000232410 8 6 0.000756227 -0.000086842 -0.002179778 9 1 -0.000519266 -0.000104185 -0.000749447 10 1 -0.000002426 0.000027009 0.000034372 11 6 0.000133079 -0.000086638 0.000102542 12 8 -0.000033836 0.000169702 -0.000048462 13 6 -0.000066557 -0.000014785 -0.000032456 14 1 0.000053351 -0.000052496 -0.000061093 15 1 -0.000016391 -0.000009943 -0.000001424 16 1 -0.000042352 -0.000045600 0.000057251 17 1 -0.000159317 -0.000108726 0.000094813 18 1 -0.000631196 0.000087588 -0.000508003 19 6 -0.000193265 0.000227606 -0.000192864 20 6 0.000283892 0.000087711 0.000112988 21 6 -0.000375659 -0.000209579 0.000067750 22 6 0.001156019 -0.000804675 -0.001645921 23 1 0.000839429 -0.000156653 -0.000014506 24 1 -0.000047169 -0.000050903 0.000032943 25 6 -0.000162508 0.000004775 -0.000052934 26 1 0.000095390 0.000221772 0.000067598 27 1 0.000127046 -0.000067922 -0.000154061 28 1 -0.000041101 -0.000097486 0.000103587 29 1 0.000129341 0.000280823 0.000126627 30 1 0.000774360 -0.000108313 0.000224985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051507 RMS 0.000610618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253769 RMS 0.000484527 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 18 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00004 0.00137 0.00421 0.01119 0.01595 Eigenvalues --- 0.01663 0.01783 0.01821 0.01874 0.02074 Eigenvalues --- 0.02143 0.02162 0.02193 0.02219 0.02268 Eigenvalues --- 0.02307 0.02430 0.02499 0.02613 0.02655 Eigenvalues --- 0.02882 0.03560 0.06684 0.06768 0.07026 Eigenvalues --- 0.07137 0.12708 0.12864 0.13733 0.14410 Eigenvalues --- 0.14520 0.14913 0.15258 0.15810 0.15875 Eigenvalues --- 0.15989 0.16012 0.16023 0.16050 0.16179 Eigenvalues --- 0.18352 0.19989 0.20395 0.20934 0.22144 Eigenvalues --- 0.22534 0.22967 0.23220 0.23724 0.25389 Eigenvalues --- 0.27486 0.29124 0.31011 0.31420 0.31727 Eigenvalues --- 0.32143 0.33952 0.34167 0.34222 0.34464 Eigenvalues --- 0.34494 0.34593 0.35101 0.35146 0.35360 Eigenvalues --- 0.35406 0.35584 0.35679 0.35855 0.36054 Eigenvalues --- 0.36650 0.41592 0.42185 0.42614 0.43921 Eigenvalues --- 0.45454 0.45789 0.46182 0.46989 0.47914 Eigenvalues --- 0.49763 0.50476 0.892481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00988297D-03 EMin= 4.18610953D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07079295 RMS(Int)= 0.00135630 Iteration 2 RMS(Cart)= 0.00278532 RMS(Int)= 0.00019486 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00019486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019486 Iteration 1 RMS(Cart)= 0.00005651 RMS(Int)= 0.00001819 Iteration 2 RMS(Cart)= 0.00003328 RMS(Int)= 0.00002028 Iteration 3 RMS(Cart)= 0.00001960 RMS(Int)= 0.00002310 Iteration 4 RMS(Cart)= 0.00001154 RMS(Int)= 0.00002513 Iteration 5 RMS(Cart)= 0.00000680 RMS(Int)= 0.00002642 Iteration 6 RMS(Cart)= 0.00000400 RMS(Int)= 0.00002721 Iteration 7 RMS(Cart)= 0.00000236 RMS(Int)= 0.00002769 Iteration 8 RMS(Cart)= 0.00000139 RMS(Int)= 0.00002797 Iteration 9 RMS(Cart)= 0.00000082 RMS(Int)= 0.00002814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65075 -0.00132 0.00000 -0.00291 -0.00282 2.64793 R2 2.62190 0.00011 0.00000 -0.00006 -0.00006 2.62184 R3 2.04463 0.00037 0.00000 0.00118 0.00118 2.04581 R4 2.80711 -0.00221 0.00000 -0.00611 -0.00611 2.80100 R5 2.64944 -0.00081 0.00000 -0.00199 -0.00191 2.64753 R6 2.65117 -0.00104 0.00000 -0.00248 -0.00239 2.64878 R7 2.65663 -0.00078 0.00000 -0.00183 -0.00174 2.65489 R8 2.62044 0.00016 0.00000 0.00020 0.00021 2.62064 R9 2.04395 0.00041 0.00000 0.00138 0.00138 2.04533 R10 2.64049 0.00028 0.00000 0.00087 0.00078 2.64127 R11 2.04618 -0.00014 0.00000 -0.00045 -0.00045 2.04572 R12 2.64312 0.00015 0.00000 0.00042 0.00033 2.64345 R13 2.82420 0.00004 0.00000 0.00066 0.00066 2.82486 R14 2.61302 0.00006 0.00000 0.00022 0.00022 2.61324 R15 2.04566 -0.00002 0.00000 -0.00003 -0.00003 2.04563 R16 2.04389 0.00052 0.00000 0.00145 0.00145 2.04535 R17 2.29976 -0.00018 0.00000 -0.00025 -0.00025 2.29951 R18 2.86619 -0.00015 0.00000 -0.00041 -0.00041 2.86578 R19 2.06599 -0.00010 0.00000 -0.00037 -0.00037 2.06562 R20 2.05568 -0.00001 0.00000 0.00000 0.00000 2.05568 R21 2.06591 -0.00008 0.00000 -0.00022 -0.00022 2.06569 R22 2.63734 0.00016 0.00000 0.00059 0.00050 2.63784 R23 2.05078 -0.00029 0.00000 -0.00086 -0.00086 2.04992 R24 2.63768 -0.00014 0.00000 -0.00028 -0.00037 2.63730 R25 2.84690 0.00000 0.00000 0.00000 0.00000 2.84690 R26 2.62229 0.00003 0.00000 0.00027 0.00027 2.62256 R27 2.05010 -0.00005 0.00000 -0.00017 -0.00017 2.04993 R28 2.04481 0.00040 0.00000 0.00110 0.00110 2.04591 R29 2.06354 -0.00025 0.00000 -0.00062 -0.00062 2.06292 R30 2.06947 -0.00021 0.00000 -0.00057 -0.00057 2.06889 R31 2.06302 -0.00014 0.00000 -0.00036 -0.00036 2.06267 A1 2.12189 -0.00070 0.00000 -0.00423 -0.00411 2.11778 A2 2.09845 -0.00037 0.00000 -0.00623 -0.00635 2.09211 A3 2.06263 0.00107 0.00000 0.01013 0.01001 2.07263 A4 2.12298 -0.00082 0.00000 -0.00275 -0.00374 2.11924 A5 2.03714 0.00131 0.00000 0.00778 0.00714 2.04429 A6 2.12265 -0.00048 0.00000 -0.00295 -0.00394 2.11871 A7 2.12084 -0.00083 0.00000 -0.00296 -0.00401 2.11683 A8 2.12095 -0.00057 0.00000 -0.00240 -0.00346 2.11749 A9 2.04075 0.00143 0.00000 0.00805 0.00735 2.04810 A10 2.12180 -0.00072 0.00000 -0.00415 -0.00402 2.11778 A11 2.09703 -0.00034 0.00000 -0.00566 -0.00577 2.09126 A12 2.06406 0.00106 0.00000 0.00947 0.00935 2.07341 A13 2.11053 -0.00014 0.00000 -0.00094 -0.00097 2.10957 A14 2.07129 0.00005 0.00000 0.00098 0.00099 2.07228 A15 2.10133 0.00010 0.00000 -0.00002 -0.00001 2.10132 A16 2.05930 0.00029 0.00000 0.00293 0.00280 2.06210 A17 2.14731 -0.00012 0.00000 -0.00121 -0.00115 2.14616 A18 2.07656 -0.00017 0.00000 -0.00170 -0.00164 2.07492 A19 2.11150 -0.00027 0.00000 -0.00105 -0.00110 2.11040 A20 2.06612 0.00011 0.00000 -0.00063 -0.00062 2.06550 A21 2.10556 0.00016 0.00000 0.00163 0.00164 2.10720 A22 2.12226 -0.00057 0.00000 -0.00409 -0.00395 2.11832 A23 2.09519 -0.00037 0.00000 -0.00472 -0.00480 2.09039 A24 2.06538 0.00094 0.00000 0.00867 0.00859 2.07397 A25 2.10664 0.00004 0.00000 0.00039 0.00039 2.10703 A26 2.07599 -0.00001 0.00000 -0.00007 -0.00007 2.07592 A27 2.10056 -0.00002 0.00000 -0.00033 -0.00033 2.10023 A28 1.93636 0.00001 0.00000 -0.00004 -0.00004 1.93632 A29 1.89722 -0.00001 0.00000 0.00004 0.00004 1.89726 A30 1.93671 -0.00002 0.00000 -0.00008 -0.00008 1.93662 A31 1.90912 0.00001 0.00000 0.00021 0.00021 1.90933 A32 1.87492 0.00000 0.00000 0.00013 0.00013 1.87504 A33 1.90927 0.00002 0.00000 -0.00026 -0.00026 1.90902 A34 2.11863 -0.00003 0.00000 -0.00067 -0.00069 2.11794 A35 2.07875 0.00000 0.00000 0.00118 0.00120 2.07995 A36 2.08579 0.00003 0.00000 -0.00051 -0.00050 2.08529 A37 2.04798 0.00018 0.00000 0.00275 0.00263 2.05061 A38 2.11693 -0.00002 0.00000 -0.00085 -0.00079 2.11613 A39 2.11805 -0.00016 0.00000 -0.00178 -0.00173 2.11632 A40 2.11905 -0.00025 0.00000 -0.00110 -0.00114 2.11791 A41 2.08576 0.00007 0.00000 -0.00086 -0.00085 2.08491 A42 2.07835 0.00018 0.00000 0.00191 0.00192 2.08026 A43 2.12151 -0.00050 0.00000 -0.00395 -0.00381 2.11771 A44 2.09803 -0.00040 0.00000 -0.00479 -0.00487 2.09316 A45 2.06316 0.00090 0.00000 0.00860 0.00852 2.07168 A46 1.94491 -0.00003 0.00000 0.00007 0.00007 1.94498 A47 1.93670 0.00004 0.00000 0.00098 0.00098 1.93768 A48 1.94422 0.00005 0.00000 0.00031 0.00031 1.94453 A49 1.87323 -0.00000 0.00000 -0.00032 -0.00032 1.87292 A50 1.88766 -0.00002 0.00000 -0.00076 -0.00076 1.88690 A51 1.87394 -0.00003 0.00000 -0.00037 -0.00037 1.87357 D1 3.12970 0.00020 0.00000 0.04077 0.04092 -3.11257 D2 0.01852 -0.00057 0.00000 -0.03552 -0.03565 -0.01713 D3 0.01090 0.00035 0.00000 0.05791 0.05798 0.06888 D4 -3.10027 -0.00042 0.00000 -0.01838 -0.01860 -3.11887 D5 -0.00953 0.00028 0.00000 0.01682 0.01680 0.00727 D6 3.13772 0.00027 0.00000 0.01485 0.01485 -3.13062 D7 3.10971 0.00012 0.00000 -0.00018 -0.00027 3.10944 D8 -0.02622 0.00011 0.00000 -0.00215 -0.00222 -0.02844 D9 -2.72272 0.00044 0.00000 0.00000 0.00001 -2.72271 D10 0.37908 0.00142 0.00000 0.08301 0.08283 0.46191 D11 0.38697 0.00128 0.00000 0.08021 0.08004 0.46701 D12 -2.79441 0.00225 0.00000 0.16321 0.16286 -2.63156 D13 -0.01938 0.00052 0.00000 0.03430 0.03444 0.01506 D14 -3.12680 0.00053 0.00000 0.03918 0.03931 -3.08748 D15 -3.13056 -0.00024 0.00000 -0.04198 -0.04212 3.11051 D16 0.04520 -0.00023 0.00000 -0.03710 -0.03724 0.00796 D17 3.12590 0.00034 0.00000 0.04212 0.04226 -3.11503 D18 0.01091 0.00044 0.00000 0.05723 0.05729 0.06820 D19 0.02235 -0.00056 0.00000 -0.03702 -0.03717 -0.01482 D20 -3.09264 -0.00045 0.00000 -0.02192 -0.02213 -3.11477 D21 -3.12510 -0.00033 0.00000 -0.04106 -0.04122 3.11687 D22 0.04569 -0.00032 0.00000 -0.03558 -0.03574 0.00995 D23 -0.02155 0.00056 0.00000 0.03808 0.03823 0.01668 D24 -3.13395 0.00057 0.00000 0.04356 0.04370 -3.09024 D25 -0.00984 0.00024 0.00000 0.01517 0.01514 0.00530 D26 3.14081 0.00025 0.00000 0.01307 0.01307 -3.12931 D27 3.10563 0.00012 0.00000 0.00012 0.00003 3.10566 D28 -0.02690 0.00013 0.00000 -0.00198 -0.00204 -0.02894 D29 -0.00437 0.00012 0.00000 0.00731 0.00730 0.00293 D30 -3.14143 0.00000 0.00000 -0.00008 -0.00008 -3.14151 D31 3.12801 0.00011 0.00000 0.00945 0.00942 3.13742 D32 -0.00906 -0.00001 0.00000 0.00206 0.00203 -0.00702 D33 0.00517 -0.00012 0.00000 -0.00628 -0.00626 -0.00109 D34 -3.14154 -0.00021 0.00000 -0.01554 -0.01551 3.12613 D35 -3.14076 -0.00000 0.00000 0.00081 0.00081 -3.13995 D36 -0.00429 -0.00009 0.00000 -0.00845 -0.00844 -0.01273 D37 3.13761 0.00008 0.00000 0.00514 0.00513 -3.14044 D38 -0.00391 0.00006 0.00000 0.00533 0.00531 0.00140 D39 0.00060 -0.00004 0.00000 -0.00233 -0.00232 -0.00172 D40 -3.14093 -0.00006 0.00000 -0.00215 -0.00213 3.14013 D41 0.00820 -0.00024 0.00000 -0.01725 -0.01721 -0.00901 D42 3.12108 -0.00028 0.00000 -0.02285 -0.02286 3.09822 D43 -3.12816 -0.00016 0.00000 -0.00777 -0.00773 -3.13589 D44 -0.01528 -0.00019 0.00000 -0.01337 -0.01338 -0.02866 D45 1.04256 0.00001 0.00000 -0.00105 -0.00105 1.04151 D46 -3.14070 0.00001 0.00000 -0.00079 -0.00079 -3.14149 D47 -1.04037 0.00002 0.00000 -0.00113 -0.00113 -1.04150 D48 -2.09897 -0.00001 0.00000 -0.00086 -0.00086 -2.09983 D49 0.00096 -0.00001 0.00000 -0.00060 -0.00060 0.00036 D50 2.10129 0.00000 0.00000 -0.00094 -0.00094 2.10035 D51 0.00047 0.00008 0.00000 0.00474 0.00472 0.00520 D52 -3.11857 -0.00001 0.00000 -0.00130 -0.00131 -3.11987 D53 3.13639 0.00009 0.00000 0.00672 0.00669 -3.14011 D54 0.01735 -0.00000 0.00000 0.00069 0.00066 0.01800 D55 -0.00133 -0.00012 0.00000 -0.00595 -0.00594 -0.00728 D56 3.13264 -0.00018 0.00000 -0.01357 -0.01355 3.11909 D57 3.11769 -0.00002 0.00000 0.00011 0.00010 3.11779 D58 -0.03152 -0.00009 0.00000 -0.00752 -0.00751 -0.03903 D59 -0.54939 0.00005 0.00000 0.00128 0.00126 -0.54812 D60 1.53705 0.00005 0.00000 0.00159 0.00157 1.53862 D61 -2.65926 0.00006 0.00000 0.00198 0.00197 -2.65729 D62 2.61567 -0.00006 0.00000 -0.00506 -0.00505 2.61062 D63 -1.58108 -0.00005 0.00000 -0.00475 -0.00474 -1.58582 D64 0.50579 -0.00004 0.00000 -0.00436 -0.00434 0.50145 D65 0.01129 -0.00021 0.00000 -0.01437 -0.01434 -0.00305 D66 3.11937 -0.00024 0.00000 -0.01940 -0.01941 3.09996 D67 -3.12272 -0.00014 0.00000 -0.00677 -0.00673 -3.12946 D68 -0.01464 -0.00018 0.00000 -0.01180 -0.01180 -0.02644 Item Value Threshold Converged? Maximum Force 0.002210 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.263295 0.001800 NO RMS Displacement 0.071102 0.001200 NO Predicted change in Energy=-5.384677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914688 -1.125914 1.419358 2 6 0 0.013401 -0.077149 1.372692 3 6 0 1.319349 -0.169427 2.067658 4 6 0 2.021802 0.980749 2.452821 5 6 0 3.258214 0.896226 3.075167 6 6 0 3.847868 -0.344455 3.333207 7 6 0 3.157813 -1.497020 2.943076 8 6 0 1.925947 -1.411123 2.320626 9 1 0 1.440296 -2.322468 1.996472 10 1 0 3.618196 -2.459087 3.128236 11 6 0 5.177423 -0.490073 4.000784 12 8 0 5.653491 -1.591238 4.204553 13 6 0 5.927523 0.758631 4.422536 14 1 0 5.340327 1.345777 5.133370 15 1 0 6.865515 0.462045 4.886815 16 1 0 6.135578 1.399311 3.561639 17 1 0 3.758542 1.811391 3.365097 18 1 0 1.580870 1.957264 2.299631 19 6 0 -2.122245 -1.051644 0.740230 20 6 0 -2.457994 0.067144 -0.024026 21 6 0 -1.529918 1.107639 -0.085241 22 6 0 -0.321938 1.038531 0.594463 23 1 0 0.383118 1.852899 0.485715 24 1 0 -1.749059 1.983213 -0.686977 25 6 0 -3.781510 0.157203 -0.738016 26 1 0 -4.135344 -0.827802 -1.048277 27 1 0 -4.549513 0.589518 -0.088488 28 1 0 -3.713185 0.788382 -1.625908 29 1 0 -2.819380 -1.879892 0.809017 30 1 0 -0.710195 -2.000316 2.024020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401225 0.000000 3 C 2.515169 1.482225 0.000000 4 C 3.758862 2.513862 1.401676 0.000000 5 C 4.923805 3.791397 2.431026 1.386785 0.000000 6 C 5.191862 4.314882 2.832960 2.421934 1.397699 7 C 4.364023 3.790708 2.430805 2.769515 2.398990 8 C 2.993799 2.517121 1.404907 2.397440 2.769138 9 H 2.703840 2.732505 2.157610 3.384915 3.850766 10 H 5.024405 4.663700 3.413512 3.851899 3.374985 11 C 6.646945 5.809002 4.327185 3.810178 2.542038 12 O 7.149462 6.490186 5.037128 4.782557 3.633227 13 C 7.706259 6.706483 5.257567 4.379928 2.993249 14 H 7.682991 6.674097 5.278514 4.281495 2.962008 15 H 8.664665 7.719537 6.253508 5.445635 4.059951 16 H 7.789247 6.667269 5.281002 4.281101 2.961245 17 H 5.852584 4.643527 3.399508 2.130371 1.082550 18 H 4.063086 2.730386 2.155230 1.082344 2.130902 19 C 1.387417 2.431179 3.792748 4.923080 6.180248 20 C 2.426631 2.842435 4.324283 5.199809 6.554953 21 C 2.762442 2.431281 3.792650 4.367216 5.741001 22 C 2.390946 1.401012 2.514615 2.991647 4.357939 23 H 3.380727 2.156039 2.732924 2.704706 3.985808 24 H 3.847010 3.404937 4.651558 5.008259 6.356733 25 C 3.810424 4.348720 5.830717 6.673688 8.040165 26 H 4.068258 4.861754 6.316342 7.310198 8.639431 27 H 4.292815 4.837321 6.298294 7.056451 8.429911 28 H 4.557386 4.860884 6.315554 7.040108 8.409052 29 H 2.137487 3.404740 4.651767 5.858532 7.055453 30 H 1.082595 2.155548 2.733698 4.066255 5.024255 6 7 8 9 10 6 C 0.000000 7 C 1.398851 0.000000 8 C 2.420100 1.382865 0.000000 9 H 3.390546 2.127743 1.082350 0.000000 10 H 2.136921 1.082501 2.148061 2.458211 0.000000 11 C 1.494852 2.492291 3.774038 4.619639 2.658862 12 O 2.360929 2.797965 4.180455 4.812622 2.460498 13 C 2.593916 3.866271 5.013828 5.959376 4.166763 14 H 2.885291 4.200268 5.212487 6.205352 4.632849 15 H 3.488600 4.622025 5.873110 6.748377 4.708577 16 H 2.885571 4.199814 5.211492 6.192500 4.627341 17 H 2.157931 3.388888 3.851483 4.933172 4.279343 18 H 3.391971 3.851344 3.386081 4.292758 4.933704 19 C 6.547205 5.738458 4.360589 3.985578 6.374647 20 C 7.155720 6.541222 5.186676 4.998932 7.296484 21 C 6.535668 6.158715 4.906665 4.992127 7.039250 22 C 5.176935 4.904454 3.746122 4.045666 5.846194 23 H 4.994104 4.995950 4.049822 4.564395 6.003488 24 H 7.273617 7.026144 5.837196 5.992643 7.943380 25 C 8.662213 8.027522 6.662583 6.394799 8.749201 26 H 9.119359 8.340797 6.959096 6.526276 8.956658 27 H 9.115718 8.540896 7.192912 6.978864 9.292619 28 H 9.112940 8.562085 7.225840 7.025482 9.321860 29 H 7.292551 6.358273 5.002283 4.444183 6.867068 30 H 5.023125 4.007425 2.717419 2.174661 4.490515 11 12 13 14 15 11 C 0.000000 12 O 1.216851 0.000000 13 C 1.516505 2.375815 0.000000 14 H 2.163246 3.096261 1.093080 0.000000 15 H 2.131017 2.480011 1.087818 1.779879 0.000000 16 H 2.163488 3.096632 1.093115 1.762280 1.779710 17 H 2.777419 3.984144 2.632671 2.417774 3.713440 18 H 4.671036 5.727725 4.983657 4.747370 6.070970 19 C 8.014470 8.529640 9.035222 8.985393 10.013254 20 C 8.649230 9.296628 9.516667 9.436496 10.545147 21 C 8.014781 8.791339 8.720968 8.630811 9.778621 22 C 6.647002 7.460174 7.334047 7.263424 8.391431 23 H 6.389883 7.312228 6.887409 6.814088 7.957740 24 H 8.721720 9.565642 9.302506 9.194681 10.372656 25 C 10.155673 10.793762 11.011736 10.913011 12.045365 26 H 10.598807 11.135365 11.563211 11.520658 12.566142 27 H 10.606647 11.282163 11.408165 11.209312 12.452821 28 H 10.598917 11.286784 11.381028 11.312145 12.427025 29 H 8.721688 9.132498 9.824847 9.781912 10.766164 30 H 6.391595 6.739330 7.577860 7.581109 8.464644 16 17 18 19 20 16 H 0.000000 17 H 2.420483 0.000000 18 H 4.759133 2.428735 0.000000 19 C 9.064170 7.047734 5.019792 0.000000 20 C 9.406442 7.292042 5.028355 1.395887 0.000000 21 C 8.493800 6.353575 4.010795 2.386369 1.395600 22 C 7.115744 4.992399 2.715206 2.762459 2.426696 23 H 6.538949 4.436897 2.176187 3.844215 3.394211 24 H 8.975477 6.839773 4.473133 3.374395 2.147885 25 C 10.880189 8.742098 6.420486 2.529760 1.506515 26 H 11.476202 9.421075 7.186110 2.702116 2.159519 27 H 11.320352 9.079868 6.719779 3.044966 2.156730 28 H 11.148185 9.043417 6.693516 3.393434 2.159100 29 H 9.925793 7.964180 6.025602 1.084769 2.148374 30 H 7.796560 6.024717 4.581198 2.131192 3.394655 21 22 23 24 25 21 C 0.000000 22 C 1.387800 0.000000 23 H 2.130988 1.082648 0.000000 24 H 1.084776 2.138033 2.436876 0.000000 25 C 2.529646 3.810627 4.660153 2.732723 0.000000 26 H 3.385501 4.552346 5.473188 3.704956 1.091648 27 H 3.063725 4.305859 5.124128 3.184826 1.094811 28 H 2.691140 4.061179 4.729889 2.483346 1.091516 29 H 3.374574 3.847134 4.928919 4.278686 2.732904 30 H 3.844517 3.380675 4.290569 4.929223 4.660119 26 27 28 29 30 26 H 0.000000 27 H 1.761116 0.000000 28 H 1.767463 1.761435 0.000000 29 H 2.507627 3.145928 3.721214 0.000000 30 H 4.748204 5.090216 5.487874 2.437087 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2358505 0.2022749 0.1875035 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1727662209 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.46D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.75D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.021781 0.021012 0.018530 Rot= 0.999992 -0.003155 -0.002026 -0.001449 Ang= -0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458488113 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0043 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 -0.000985864 0.001254484 0.002362272 2 6 0.000903165 -0.001650877 -0.002003512 3 6 0.001523337 0.000652468 -0.002490375 4 6 -0.001430542 -0.000077066 0.002474503 5 6 0.000166804 0.000002489 0.000058322 6 6 -0.000143047 0.000001435 -0.000012467 7 6 0.000207031 -0.000019228 -0.000002603 8 6 -0.000183954 -0.000001650 -0.000169342 9 1 -0.000331467 -0.000013187 0.000159005 10 1 -0.000002684 -0.000005007 -0.000006337 11 6 0.000089546 0.000042744 0.000046435 12 8 -0.000054858 0.000009758 -0.000025644 13 6 0.000042435 -0.000018450 -0.000041483 14 1 -0.000005193 0.000026579 0.000008803 15 1 -0.000024161 -0.000015012 0.000009699 16 1 -0.000025498 0.000012459 0.000005851 17 1 0.000019416 -0.000003800 0.000054114 18 1 -0.000043811 0.000074722 -0.000332019 19 6 -0.000163419 0.000011658 -0.000060377 20 6 0.000047119 0.000018152 0.000035402 21 6 -0.000089117 -0.000067370 -0.000060086 22 6 0.000157113 0.000002235 -0.000024095 23 1 0.000097898 0.000083887 0.000225988 24 1 0.000044388 0.000014902 -0.000009798 25 6 -0.000176551 -0.000057305 -0.000103970 26 1 0.000025364 -0.000008710 0.000024936 27 1 0.000054769 0.000004799 0.000024399 28 1 0.000021551 0.000019231 0.000019315 29 1 -0.000022996 -0.000021579 -0.000003707 30 1 0.000283228 -0.000272762 -0.000163229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490375 RMS 0.000611197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002118205 RMS 0.000287658 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 18 out of 31 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= -4.54D-04 DEPred=-5.38D-04 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 2.0492D+00 7.9447D-01 Trust test= 8.44D-01 RLast= 2.65D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00137 0.00421 0.01375 0.01596 Eigenvalues --- 0.01666 0.01769 0.01789 0.01910 0.02080 Eigenvalues --- 0.02145 0.02163 0.02194 0.02221 0.02272 Eigenvalues --- 0.02299 0.02431 0.02503 0.02615 0.02661 Eigenvalues --- 0.02888 0.03559 0.06682 0.06768 0.07019 Eigenvalues --- 0.07137 0.12592 0.12855 0.13731 0.14411 Eigenvalues --- 0.14515 0.14912 0.15258 0.15811 0.15873 Eigenvalues --- 0.15986 0.16011 0.16022 0.16050 0.16178 Eigenvalues --- 0.18328 0.19893 0.20362 0.20935 0.22146 Eigenvalues --- 0.22541 0.22969 0.23221 0.23721 0.25391 Eigenvalues --- 0.27486 0.29130 0.31010 0.31413 0.31723 Eigenvalues --- 0.32141 0.33887 0.34157 0.34220 0.34464 Eigenvalues --- 0.34494 0.34589 0.35100 0.35144 0.35360 Eigenvalues --- 0.35406 0.35584 0.35679 0.35855 0.36050 Eigenvalues --- 0.36588 0.41594 0.42168 0.42630 0.43910 Eigenvalues --- 0.45441 0.45522 0.46154 0.46752 0.47913 Eigenvalues --- 0.49723 0.50486 0.892471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77499490D-05 EMin= 4.18402592D-05 Quartic linear search produced a step of -0.09451. Iteration 1 RMS(Cart)= 0.00955967 RMS(Int)= 0.00003610 Iteration 2 RMS(Cart)= 0.00004893 RMS(Int)= 0.00001672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001672 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000230 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000250 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64793 -0.00015 0.00027 -0.00044 -0.00018 2.64775 R2 2.62184 0.00016 0.00001 0.00030 0.00031 2.62215 R3 2.04581 0.00018 -0.00011 0.00041 0.00030 2.04610 R4 2.80100 -0.00034 0.00058 -0.00073 -0.00016 2.80084 R5 2.64753 -0.00016 0.00018 -0.00043 -0.00026 2.64727 R6 2.64878 -0.00014 0.00023 -0.00047 -0.00026 2.64853 R7 2.65489 -0.00023 0.00016 -0.00046 -0.00030 2.65459 R8 2.62064 0.00014 -0.00002 0.00031 0.00029 2.62093 R9 2.04533 0.00013 -0.00013 0.00032 0.00019 2.04553 R10 2.64127 0.00003 -0.00007 -0.00002 -0.00009 2.64118 R11 2.04572 0.00002 0.00004 -0.00001 0.00003 2.04576 R12 2.64345 0.00009 -0.00003 0.00016 0.00014 2.64359 R13 2.82486 0.00002 -0.00006 0.00019 0.00013 2.82499 R14 2.61324 0.00015 -0.00002 0.00023 0.00021 2.61345 R15 2.04563 0.00000 0.00000 -0.00001 -0.00001 2.04562 R16 2.04535 0.00011 -0.00014 0.00027 0.00014 2.04548 R17 2.29951 -0.00003 0.00002 -0.00004 -0.00002 2.29950 R18 2.86578 -0.00001 0.00004 -0.00009 -0.00005 2.86572 R19 2.06562 0.00002 0.00004 0.00004 0.00007 2.06570 R20 2.05568 -0.00001 -0.00000 -0.00004 -0.00004 2.05564 R21 2.06569 -0.00000 0.00002 -0.00004 -0.00002 2.06567 R22 2.63784 0.00006 -0.00005 0.00013 0.00008 2.63793 R23 2.04992 0.00003 0.00008 0.00000 0.00009 2.05000 R24 2.63730 0.00012 0.00004 0.00002 0.00007 2.63737 R25 2.84690 0.00008 -0.00000 0.00031 0.00031 2.84721 R26 2.62256 0.00012 -0.00003 0.00027 0.00024 2.62280 R27 2.04993 0.00001 0.00002 -0.00001 0.00001 2.04994 R28 2.04591 0.00010 -0.00010 0.00027 0.00016 2.04607 R29 2.06292 -0.00001 0.00006 -0.00007 -0.00002 2.06290 R30 2.06889 -0.00002 0.00005 -0.00011 -0.00005 2.06884 R31 2.06267 -0.00000 0.00003 -0.00013 -0.00009 2.06257 A1 2.11778 -0.00009 0.00039 -0.00056 -0.00019 2.11759 A2 2.09211 -0.00005 0.00060 -0.00049 0.00011 2.09221 A3 2.07263 0.00014 -0.00095 0.00128 0.00033 2.07297 A4 2.11924 -0.00013 0.00035 -0.00050 -0.00007 2.11917 A5 2.04429 0.00026 -0.00067 0.00099 0.00038 2.04466 A6 2.11871 -0.00010 0.00037 -0.00052 -0.00007 2.11865 A7 2.11683 0.00003 0.00038 -0.00018 0.00029 2.11712 A8 2.11749 -0.00032 0.00033 -0.00120 -0.00079 2.11671 A9 2.04810 0.00033 -0.00069 0.00142 0.00079 2.04889 A10 2.11778 -0.00013 0.00038 -0.00074 -0.00037 2.11741 A11 2.09126 -0.00007 0.00055 -0.00092 -0.00037 2.09089 A12 2.07341 0.00021 -0.00088 0.00186 0.00097 2.07438 A13 2.10957 -0.00009 0.00009 -0.00036 -0.00027 2.10930 A14 2.07228 0.00008 -0.00009 0.00057 0.00048 2.07275 A15 2.10132 0.00000 0.00000 -0.00021 -0.00021 2.10111 A16 2.06210 0.00011 -0.00026 0.00079 0.00054 2.06264 A17 2.14616 -0.00009 0.00011 -0.00049 -0.00039 2.14578 A18 2.07492 -0.00002 0.00016 -0.00030 -0.00015 2.07477 A19 2.11040 -0.00007 0.00010 -0.00044 -0.00033 2.11006 A20 2.06550 0.00005 0.00006 0.00002 0.00008 2.06557 A21 2.10720 0.00003 -0.00016 0.00044 0.00028 2.10749 A22 2.11832 -0.00014 0.00037 -0.00067 -0.00031 2.11801 A23 2.09039 -0.00012 0.00045 -0.00122 -0.00077 2.08962 A24 2.07397 0.00027 -0.00081 0.00203 0.00122 2.07519 A25 2.10703 -0.00007 -0.00004 -0.00027 -0.00030 2.10673 A26 2.07592 0.00003 0.00001 0.00019 0.00020 2.07612 A27 2.10023 0.00005 0.00003 0.00008 0.00011 2.10034 A28 1.93632 0.00002 0.00000 0.00011 0.00011 1.93643 A29 1.89726 -0.00003 -0.00000 -0.00016 -0.00017 1.89710 A30 1.93662 0.00000 0.00001 0.00003 0.00003 1.93666 A31 1.90933 -0.00000 -0.00002 -0.00006 -0.00008 1.90925 A32 1.87504 -0.00002 -0.00001 -0.00019 -0.00021 1.87484 A33 1.90902 0.00003 0.00002 0.00029 0.00031 1.90933 A34 2.11794 -0.00006 0.00007 -0.00014 -0.00007 2.11787 A35 2.07995 0.00004 -0.00011 0.00022 0.00010 2.08005 A36 2.08529 0.00002 0.00005 -0.00007 -0.00003 2.08527 A37 2.05061 0.00003 -0.00025 0.00033 0.00009 2.05070 A38 2.11613 -0.00008 0.00008 -0.00055 -0.00048 2.11565 A39 2.11632 0.00005 0.00016 0.00023 0.00039 2.11671 A40 2.11791 -0.00001 0.00011 -0.00018 -0.00007 2.11785 A41 2.08491 0.00005 0.00008 0.00022 0.00030 2.08521 A42 2.08026 -0.00004 -0.00018 -0.00003 -0.00022 2.08005 A43 2.11771 -0.00013 0.00036 -0.00048 -0.00014 2.11757 A44 2.09316 -0.00010 0.00046 -0.00120 -0.00074 2.09242 A45 2.07168 0.00023 -0.00081 0.00179 0.00099 2.07267 A46 1.94498 -0.00002 -0.00001 -0.00017 -0.00018 1.94480 A47 1.93768 -0.00007 -0.00009 -0.00060 -0.00069 1.93699 A48 1.94453 -0.00002 -0.00003 -0.00001 -0.00004 1.94449 A49 1.87292 0.00005 0.00003 0.00009 0.00012 1.87304 A50 1.88690 0.00004 0.00007 0.00050 0.00058 1.88747 A51 1.87357 0.00003 0.00003 0.00024 0.00027 1.87384 D1 -3.11257 -0.00048 -0.00387 -0.00174 -0.00562 -3.11819 D2 -0.01713 0.00040 0.00337 -0.00256 0.00083 -0.01630 D3 0.06888 -0.00071 -0.00548 -0.00862 -0.01411 0.05477 D4 -3.11887 0.00017 0.00176 -0.00944 -0.00766 -3.12653 D5 0.00727 -0.00018 -0.00159 0.00128 -0.00031 0.00696 D6 -3.13062 -0.00016 -0.00140 0.00009 -0.00132 -3.13193 D7 3.10944 0.00005 0.00003 0.00805 0.00808 3.11752 D8 -0.02844 0.00007 0.00021 0.00686 0.00708 -0.02137 D9 -2.72271 0.00212 -0.00000 0.00000 -0.00000 -2.72272 D10 0.46191 0.00111 -0.00783 -0.00133 -0.00914 0.45277 D11 0.46701 0.00119 -0.00756 0.00081 -0.00674 0.46027 D12 -2.63156 0.00019 -0.01539 -0.00052 -0.01588 -2.64743 D13 0.01506 -0.00040 -0.00325 0.00173 -0.00154 0.01352 D14 -3.08748 -0.00043 -0.00372 -0.00147 -0.00520 -3.09268 D15 3.11051 0.00048 0.00398 0.00091 0.00490 3.11541 D16 0.00796 0.00045 0.00352 -0.00229 0.00125 0.00921 D17 -3.11503 -0.00051 -0.00399 -0.00180 -0.00581 -3.12084 D18 0.06820 -0.00070 -0.00541 -0.00744 -0.01287 0.05533 D19 -0.01482 0.00044 0.00351 -0.00058 0.00295 -0.01187 D20 -3.11477 0.00025 0.00209 -0.00622 -0.00411 -3.11888 D21 3.11687 0.00050 0.00390 0.00078 0.00469 3.12156 D22 0.00995 0.00043 0.00338 -0.00378 -0.00039 0.00957 D23 0.01668 -0.00046 -0.00361 -0.00047 -0.00410 0.01258 D24 -3.09024 -0.00052 -0.00413 -0.00503 -0.00917 -3.09941 D25 0.00530 -0.00019 -0.00143 0.00071 -0.00072 0.00458 D26 -3.12931 -0.00014 -0.00123 0.00086 -0.00037 -3.12968 D27 3.10566 -0.00000 -0.00000 0.00624 0.00624 3.11191 D28 -0.02894 0.00005 0.00019 0.00639 0.00659 -0.02235 D29 0.00293 -0.00008 -0.00069 0.00019 -0.00050 0.00244 D30 -3.14151 0.00000 0.00001 -0.00046 -0.00045 3.14122 D31 3.13742 -0.00012 -0.00089 0.00004 -0.00085 3.13657 D32 -0.00702 -0.00004 -0.00019 -0.00061 -0.00080 -0.00782 D33 -0.00109 0.00006 0.00059 -0.00124 -0.00065 -0.00174 D34 3.12613 0.00017 0.00147 0.00032 0.00178 3.12791 D35 -3.13995 -0.00001 -0.00008 -0.00061 -0.00069 -3.14064 D36 -0.01273 0.00009 0.00080 0.00094 0.00174 -0.01099 D37 -3.14044 -0.00005 -0.00048 0.00007 -0.00041 -3.14085 D38 0.00140 -0.00005 -0.00050 -0.00016 -0.00066 0.00074 D39 -0.00172 0.00004 0.00022 -0.00058 -0.00037 -0.00208 D40 3.14013 0.00003 0.00020 -0.00082 -0.00062 3.13951 D41 -0.00901 0.00021 0.00163 0.00141 0.00303 -0.00598 D42 3.09822 0.00027 0.00216 0.00586 0.00802 3.10625 D43 -3.13589 0.00010 0.00073 -0.00018 0.00055 -3.13535 D44 -0.02866 0.00016 0.00126 0.00427 0.00554 -0.02312 D45 1.04151 0.00000 0.00010 0.00024 0.00034 1.04185 D46 -3.14149 -0.00001 0.00007 0.00013 0.00020 -3.14129 D47 -1.04150 0.00001 0.00011 0.00040 0.00050 -1.04100 D48 -2.09983 -0.00000 0.00008 0.00001 0.00009 -2.09975 D49 0.00036 -0.00001 0.00006 -0.00011 -0.00005 0.00031 D50 2.10035 0.00001 0.00009 0.00016 0.00025 2.10060 D51 0.00520 -0.00006 -0.00045 0.00089 0.00045 0.00564 D52 -3.11987 0.00000 0.00012 0.00034 0.00047 -3.11940 D53 -3.14011 -0.00008 -0.00063 0.00208 0.00145 -3.13866 D54 0.01800 -0.00001 -0.00006 0.00154 0.00148 0.01948 D55 -0.00728 0.00006 0.00056 -0.00172 -0.00116 -0.00844 D56 3.11909 0.00013 0.00128 -0.00119 0.00009 3.11919 D57 3.11779 -0.00001 -0.00001 -0.00118 -0.00119 3.11660 D58 -0.03903 0.00007 0.00071 -0.00065 0.00006 -0.03896 D59 -0.54812 -0.00002 -0.00012 -0.00819 -0.00831 -0.55643 D60 1.53862 -0.00003 -0.00015 -0.00859 -0.00874 1.52988 D61 -2.65729 -0.00005 -0.00019 -0.00870 -0.00889 -2.66618 D62 2.61062 0.00004 0.00048 -0.00876 -0.00828 2.60234 D63 -1.58582 0.00004 0.00045 -0.00916 -0.00871 -1.59454 D64 0.50145 0.00002 0.00041 -0.00927 -0.00886 0.49259 D65 -0.00305 0.00018 0.00135 0.00041 0.00176 -0.00129 D66 3.09996 0.00021 0.00183 0.00351 0.00534 3.10531 D67 -3.12946 0.00011 0.00064 -0.00013 0.00051 -3.12895 D68 -0.02644 0.00013 0.00112 0.00297 0.00409 -0.02236 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.043248 0.001800 NO RMS Displacement 0.009565 0.001200 NO Predicted change in Energy=-1.420773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908131 -1.128939 1.410183 2 6 0 0.018941 -0.079449 1.362499 3 6 0 1.325161 -0.170228 2.056973 4 6 0 2.027029 0.980418 2.441308 5 6 0 3.260729 0.896217 3.069390 6 6 0 3.846865 -0.344573 3.334564 7 6 0 3.156533 -1.497768 2.946523 8 6 0 1.926802 -1.412156 2.319579 9 1 0 1.436226 -2.323758 2.003421 10 1 0 3.613896 -2.459843 3.138961 11 6 0 5.173606 -0.489658 4.007984 12 8 0 5.646548 -1.590922 4.218329 13 6 0 5.924719 0.759354 4.426908 14 1 0 5.336251 1.350917 5.133072 15 1 0 6.860315 0.462754 4.895938 16 1 0 6.137025 1.395905 3.564003 17 1 0 3.761584 1.811383 3.358469 18 1 0 1.590226 1.957052 2.276745 19 6 0 -2.118946 -1.053168 0.736711 20 6 0 -2.458854 0.068098 -0.022137 21 6 0 -1.531553 1.109267 -0.084410 22 6 0 -0.320720 1.038962 0.590336 23 1 0 0.382163 1.855835 0.485530 24 1 0 -1.753801 1.986917 -0.681979 25 6 0 -3.786193 0.159402 -0.729184 26 1 0 -4.136682 -0.824031 -1.048082 27 1 0 -4.552780 0.580900 -0.070979 28 1 0 -3.725008 0.800617 -1.610318 29 1 0 -2.814885 -1.882525 0.804956 30 1 0 -0.696761 -2.008665 2.004957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401130 0.000000 3 C 2.514967 1.482142 0.000000 4 C 3.758693 2.513874 1.401541 0.000000 5 C 4.922766 3.791384 2.430785 1.386937 0.000000 6 C 5.189264 4.314201 2.832247 2.421841 1.397653 7 C 4.360949 3.790151 2.430553 2.769916 2.399400 8 C 2.990662 2.516355 1.404749 2.397765 2.769506 9 H 2.697320 2.730641 2.157058 3.385022 3.851408 10 H 5.020827 4.663238 3.413406 3.852306 3.375308 11 C 6.644154 5.808393 4.326547 3.810059 2.541792 12 O 7.145834 6.489243 5.036290 4.782313 3.632913 13 C 7.704163 6.706147 5.257057 4.379894 2.993064 14 H 7.681270 6.673602 5.278742 4.281801 2.961981 15 H 8.662144 7.719040 6.252865 5.445534 4.059703 16 H 7.787683 6.667402 5.279957 4.280788 2.960981 17 H 5.852141 4.643977 3.399534 2.130814 1.082567 18 H 4.063996 2.729857 2.154966 1.082447 2.131722 19 C 1.387580 2.431111 3.792697 4.922422 6.179191 20 C 2.426764 2.842263 4.324150 5.198465 6.554156 21 C 2.762613 2.431178 3.792551 4.365703 5.740890 22 C 2.391024 1.400874 2.514376 2.990225 4.358080 23 H 3.380639 2.155535 2.731961 2.701297 3.985391 24 H 3.847188 3.404757 4.651359 5.006259 6.356721 25 C 3.810506 4.348705 5.830718 6.672304 8.039352 26 H 4.069346 4.861533 6.316689 7.309118 8.639127 27 H 4.289622 4.836482 6.296234 7.054437 8.426878 28 H 4.558663 4.860999 6.316310 7.038035 8.408884 29 H 2.137733 3.404777 4.651827 5.858176 7.054230 30 H 1.082752 2.155657 2.733263 4.067438 5.023255 6 7 8 9 10 6 C 0.000000 7 C 1.398925 0.000000 8 C 2.420035 1.382978 0.000000 9 H 3.391208 2.128652 1.082423 0.000000 10 H 2.137031 1.082497 2.148329 2.459718 0.000000 11 C 1.494920 2.492302 3.774050 4.620628 2.658858 12 O 2.360781 2.797560 4.180158 4.813489 2.460028 13 C 2.594099 3.866393 5.013944 5.960322 4.166766 14 H 2.885757 4.200854 5.212933 6.205494 4.633021 15 H 3.488631 4.621890 5.873029 6.749226 4.708267 16 H 2.885610 4.199757 5.211505 6.194257 4.627487 17 H 2.157775 3.389140 3.851873 4.933846 4.279412 18 H 3.392474 3.851974 3.386249 4.292291 4.934330 19 C 6.545368 5.736865 4.359177 3.982236 6.372991 20 C 7.155406 6.541977 5.187367 4.999552 7.298035 21 C 6.536851 6.161278 4.908866 4.995240 7.043033 22 C 5.178196 4.906924 3.748281 4.048648 5.849643 23 H 4.996294 5.000028 4.053322 4.569907 6.009149 24 H 7.275708 7.029967 5.840367 5.997463 7.948925 25 C 8.662079 8.028604 6.663562 6.395848 8.751246 26 H 9.120005 8.342768 6.960810 6.528258 8.959836 27 H 9.110887 8.535789 7.188326 6.971970 9.286788 28 H 9.115733 8.567555 7.230727 7.032722 9.329832 29 H 7.289933 6.355485 4.999893 4.438801 6.863680 30 H 5.018126 3.999430 2.708855 2.156136 4.480099 11 12 13 14 15 11 C 0.000000 12 O 1.216842 0.000000 13 C 1.516475 2.375854 0.000000 14 H 2.163329 3.096362 1.093119 0.000000 15 H 2.130854 2.479914 1.087796 1.779842 0.000000 16 H 2.163479 3.096748 1.093104 1.762169 1.779879 17 H 2.776772 3.983483 2.632011 2.416780 3.712781 18 H 4.671637 5.728143 4.984528 4.749601 6.071815 19 C 8.012496 8.527236 9.033457 8.982627 10.011210 20 C 8.649129 9.296852 9.516100 9.433212 10.544674 21 C 8.016446 8.793733 8.721837 8.628282 9.779842 22 C 6.648655 7.462366 7.335051 7.261893 8.392704 23 H 6.392726 7.316262 6.888880 6.811577 7.959826 24 H 8.724571 9.569698 9.304156 9.191744 10.374932 25 C 10.155789 10.794357 11.011224 10.908930 12.045005 26 H 10.599862 11.137091 11.563495 11.518400 12.566668 27 H 10.601256 11.275694 11.403545 11.201251 12.447609 28 H 10.602616 11.292416 11.382752 11.308518 12.429585 29 H 8.718685 9.128637 9.822360 9.778996 10.763177 30 H 6.385978 6.731352 7.574416 7.580840 8.460206 16 17 18 19 20 16 H 0.000000 17 H 2.420245 0.000000 18 H 4.758708 2.430256 0.000000 19 C 9.063808 7.046979 5.019073 0.000000 20 C 9.408115 7.291186 5.024745 1.395932 0.000000 21 C 8.497069 6.353242 4.004909 2.386503 1.395636 22 C 7.118467 4.992434 2.708981 2.762617 2.426792 23 H 6.542704 4.435791 2.162894 3.844599 3.394865 24 H 8.980134 6.839262 4.465138 3.374630 2.148105 25 C 10.882585 8.741103 6.416622 2.529602 1.506678 26 H 11.478175 9.420494 7.182365 2.703562 2.159528 27 H 11.320304 9.077657 6.718789 3.040738 2.156357 28 H 11.152922 9.042099 6.685680 3.394775 2.159177 29 H 9.924573 7.963375 6.026070 1.084814 2.148434 30 H 7.792455 6.025082 4.585967 2.131674 3.395148 21 22 23 24 25 21 C 0.000000 22 C 1.387928 0.000000 23 H 2.131784 1.082733 0.000000 24 H 1.084781 2.138019 2.437745 0.000000 25 C 2.530094 3.811071 4.661395 2.733616 0.000000 26 H 3.384228 4.551563 5.472989 3.703185 1.091640 27 H 3.067110 4.307841 5.127263 3.191315 1.094783 28 H 2.689778 4.060649 4.730214 2.480883 1.091466 29 H 3.374720 3.847337 4.929349 4.278954 2.732487 30 H 3.844976 3.380916 4.290350 4.929669 4.660540 26 27 28 29 30 26 H 0.000000 27 H 1.761164 0.000000 28 H 1.767785 1.761547 0.000000 29 H 2.510240 3.139427 3.723053 0.000000 30 H 4.749470 5.087656 5.489314 2.437697 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2363944 0.2023236 0.1874848 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2093344266 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.45D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.64D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.002447 -0.002670 -0.002259 Rot= 1.000000 0.000474 0.000246 0.000236 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458501629 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0043 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 -0.000880277 0.000883486 0.001757141 2 6 0.000792850 -0.001321673 -0.001740767 3 6 0.001116758 0.000437778 -0.001971351 4 6 -0.001031242 -0.000021516 0.001883054 5 6 0.000002039 0.000006014 -0.000004825 6 6 -0.000009116 -0.000007576 -0.000018688 7 6 0.000001607 -0.000002907 0.000023268 8 6 -0.000001996 0.000005651 0.000015748 9 1 0.000015698 0.000000161 0.000002277 10 1 -0.000002641 0.000001035 -0.000006028 11 6 0.000000467 -0.000008023 0.000000780 12 8 0.000006467 0.000007026 0.000003787 13 6 0.000003457 -0.000002467 -0.000005401 14 1 -0.000000474 0.000002309 0.000002831 15 1 -0.000000993 -0.000000227 0.000003094 16 1 -0.000001813 0.000000221 -0.000000154 17 1 -0.000001761 -0.000000558 -0.000000321 18 1 -0.000011187 0.000001468 0.000018979 19 6 0.000000055 -0.000024498 -0.000004675 20 6 0.000026644 0.000013683 0.000008605 21 6 -0.000006476 -0.000003578 0.000002097 22 6 0.000010544 0.000021238 0.000022177 23 1 -0.000001897 0.000005359 -0.000007055 24 1 0.000002450 0.000002213 -0.000000183 25 6 -0.000034775 -0.000008622 0.000005134 26 1 0.000006760 -0.000001009 -0.000006670 27 1 0.000009677 0.000003572 -0.000001887 28 1 0.000004008 -0.000001018 -0.000004494 29 1 0.000000731 0.000001050 0.000005842 30 1 -0.000015565 0.000011409 0.000017686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971351 RMS 0.000471299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019205 RMS 0.000257325 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 18 out of 31 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= -1.35D-05 DEPred=-1.42D-05 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 2.0492D+00 1.3087D-01 Trust test= 9.51D-01 RLast= 4.36D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00004 0.00137 0.00421 0.01406 0.01596 Eigenvalues --- 0.01665 0.01786 0.01816 0.01893 0.02079 Eigenvalues --- 0.02144 0.02162 0.02194 0.02220 0.02271 Eigenvalues --- 0.02322 0.02430 0.02505 0.02613 0.02658 Eigenvalues --- 0.02899 0.03560 0.06685 0.06768 0.07024 Eigenvalues --- 0.07137 0.12603 0.12865 0.13730 0.14410 Eigenvalues --- 0.14517 0.14914 0.15258 0.15805 0.15873 Eigenvalues --- 0.15988 0.16012 0.16023 0.16051 0.16178 Eigenvalues --- 0.18350 0.19839 0.20352 0.20932 0.22147 Eigenvalues --- 0.22536 0.22969 0.23221 0.23721 0.25389 Eigenvalues --- 0.27490 0.29135 0.31007 0.31418 0.31723 Eigenvalues --- 0.32139 0.33909 0.34155 0.34220 0.34464 Eigenvalues --- 0.34494 0.34589 0.35100 0.35149 0.35360 Eigenvalues --- 0.35406 0.35583 0.35678 0.35854 0.36050 Eigenvalues --- 0.36591 0.41610 0.42169 0.42632 0.43892 Eigenvalues --- 0.45430 0.45513 0.46213 0.46721 0.47913 Eigenvalues --- 0.49782 0.50533 0.892461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.19D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41417 0.41216 0.40731 0.40603 0.40530 D61 A39 A38 A51 A49 1 0.40402 -0.00685 0.00685 -0.00590 0.00553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.31684192D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92019 0.07981 Iteration 1 RMS(Cart)= 0.00116312 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64775 -0.00002 0.00001 -0.00009 -0.00008 2.64767 R2 2.62215 -0.00001 -0.00002 0.00005 0.00003 2.62218 R3 2.04610 -0.00000 -0.00002 0.00003 0.00000 2.04611 R4 2.80084 0.00002 0.00001 0.00007 0.00008 2.80092 R5 2.64727 0.00000 0.00002 0.00003 0.00005 2.64732 R6 2.64853 -0.00002 0.00002 -0.00005 -0.00003 2.64850 R7 2.65459 0.00001 0.00002 -0.00003 -0.00001 2.65458 R8 2.62093 -0.00000 -0.00002 0.00003 0.00000 2.62093 R9 2.04553 0.00000 -0.00002 0.00002 0.00000 2.04553 R10 2.64118 0.00001 0.00001 0.00001 0.00002 2.64120 R11 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R12 2.64359 -0.00000 -0.00001 -0.00001 -0.00002 2.64356 R13 2.82499 0.00001 -0.00001 0.00004 0.00003 2.82502 R14 2.61345 -0.00000 -0.00002 0.00003 0.00001 2.61346 R15 2.04562 -0.00000 0.00000 -0.00001 -0.00001 2.04561 R16 2.04548 -0.00001 -0.00001 0.00000 -0.00001 2.04547 R17 2.29950 -0.00000 0.00000 -0.00001 -0.00001 2.29949 R18 2.86572 -0.00000 0.00000 -0.00001 -0.00000 2.86572 R19 2.06570 0.00000 -0.00001 0.00002 0.00001 2.06571 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R22 2.63793 0.00001 -0.00001 -0.00003 -0.00004 2.63789 R23 2.05000 -0.00000 -0.00001 0.00000 -0.00001 2.04999 R24 2.63737 0.00000 -0.00001 0.00005 0.00005 2.63742 R25 2.84721 0.00002 -0.00002 0.00009 0.00006 2.84727 R26 2.62280 -0.00000 -0.00002 -0.00002 -0.00004 2.62277 R27 2.04994 0.00000 -0.00000 0.00001 0.00001 2.04995 R28 2.04607 0.00000 -0.00001 0.00002 0.00001 2.04608 R29 2.06290 0.00000 0.00000 -0.00003 -0.00003 2.06288 R30 2.06884 -0.00001 0.00000 -0.00002 -0.00002 2.06882 R31 2.06257 0.00000 0.00001 0.00002 0.00003 2.06260 A1 2.11759 -0.00000 0.00001 0.00002 0.00003 2.11762 A2 2.09221 0.00001 -0.00001 0.00001 0.00000 2.09222 A3 2.07297 -0.00001 -0.00003 -0.00002 -0.00005 2.07292 A4 2.11917 0.00003 0.00001 0.00004 0.00004 2.11922 A5 2.04466 0.00003 -0.00003 0.00006 0.00003 2.04469 A6 2.11865 -0.00003 0.00001 -0.00007 -0.00007 2.11858 A7 2.11712 -0.00005 -0.00002 -0.00015 -0.00018 2.11694 A8 2.11671 0.00005 0.00006 0.00010 0.00016 2.11687 A9 2.04889 0.00002 -0.00006 0.00008 0.00001 2.04890 A10 2.11741 -0.00001 0.00003 -0.00004 -0.00001 2.11739 A11 2.09089 0.00001 0.00003 -0.00002 0.00001 2.09090 A12 2.07438 0.00000 -0.00008 0.00007 -0.00001 2.07438 A13 2.10930 -0.00000 0.00002 -0.00002 0.00000 2.10930 A14 2.07275 -0.00000 -0.00004 0.00004 -0.00000 2.07275 A15 2.10111 0.00000 0.00002 -0.00002 0.00000 2.10111 A16 2.06264 0.00001 -0.00004 0.00005 0.00001 2.06265 A17 2.14578 -0.00001 0.00003 -0.00005 -0.00002 2.14575 A18 2.07477 0.00000 0.00001 0.00000 0.00001 2.07478 A19 2.11006 -0.00001 0.00003 -0.00005 -0.00002 2.11004 A20 2.06557 0.00001 -0.00001 0.00005 0.00005 2.06562 A21 2.10749 -0.00000 -0.00002 -0.00001 -0.00003 2.10746 A22 2.11801 -0.00001 0.00002 -0.00001 0.00001 2.11802 A23 2.08962 0.00001 0.00006 -0.00001 0.00006 2.08968 A24 2.07519 -0.00001 -0.00010 0.00003 -0.00007 2.07512 A25 2.10673 0.00001 0.00002 0.00002 0.00005 2.10677 A26 2.07612 -0.00000 -0.00002 0.00001 -0.00001 2.07611 A27 2.10034 -0.00001 -0.00001 -0.00003 -0.00004 2.10030 A28 1.93643 0.00000 -0.00001 0.00000 -0.00001 1.93643 A29 1.89710 -0.00000 0.00001 -0.00002 -0.00001 1.89709 A30 1.93666 -0.00000 -0.00000 0.00001 0.00000 1.93666 A31 1.90925 -0.00000 0.00001 -0.00003 -0.00003 1.90923 A32 1.87484 -0.00000 0.00002 -0.00002 0.00000 1.87484 A33 1.90933 0.00000 -0.00002 0.00006 0.00003 1.90936 A34 2.11787 -0.00001 0.00001 -0.00005 -0.00005 2.11782 A35 2.08005 0.00000 -0.00001 0.00001 0.00000 2.08005 A36 2.08527 0.00001 0.00000 0.00004 0.00004 2.08531 A37 2.05070 0.00001 -0.00001 0.00004 0.00003 2.05073 A38 2.11565 -0.00001 0.00004 -0.00001 0.00003 2.11568 A39 2.11671 -0.00000 -0.00003 -0.00003 -0.00006 2.11665 A40 2.11785 -0.00000 0.00001 0.00000 0.00001 2.11785 A41 2.08521 0.00001 -0.00002 0.00004 0.00002 2.08523 A42 2.08005 -0.00000 0.00002 -0.00004 -0.00002 2.08002 A43 2.11757 -0.00002 0.00001 -0.00005 -0.00004 2.11753 A44 2.09242 0.00001 0.00006 0.00001 0.00007 2.09248 A45 2.07267 0.00000 -0.00008 0.00005 -0.00003 2.07264 A46 1.94480 -0.00000 0.00001 -0.00002 -0.00000 1.94480 A47 1.93699 -0.00000 0.00006 -0.00007 -0.00002 1.93697 A48 1.94449 -0.00000 0.00000 -0.00006 -0.00006 1.94443 A49 1.87304 0.00001 -0.00001 0.00017 0.00017 1.87320 A50 1.88747 -0.00000 -0.00005 0.00002 -0.00002 1.88745 A51 1.87384 0.00000 -0.00002 -0.00003 -0.00005 1.87379 D1 -3.11819 -0.00041 0.00045 -0.00021 0.00024 -3.11795 D2 -0.01630 0.00036 -0.00007 0.00048 0.00042 -0.01589 D3 0.05477 -0.00045 0.00113 -0.00050 0.00063 0.05540 D4 -3.12653 0.00032 0.00061 0.00019 0.00081 -3.12573 D5 0.00696 -0.00016 0.00002 -0.00021 -0.00018 0.00678 D6 -3.13193 -0.00010 0.00010 -0.00008 0.00002 -3.13191 D7 3.11752 -0.00012 -0.00064 0.00008 -0.00056 3.11696 D8 -0.02137 -0.00006 -0.00056 0.00020 -0.00036 -0.02173 D9 -2.72272 0.00202 0.00000 0.00000 0.00000 -2.72271 D10 0.45277 0.00123 0.00073 -0.00067 0.00006 0.45283 D11 0.46027 0.00122 0.00054 -0.00073 -0.00019 0.46008 D12 -2.64743 0.00043 0.00127 -0.00140 -0.00013 -2.64756 D13 0.01352 -0.00036 0.00012 -0.00048 -0.00036 0.01316 D14 -3.09268 -0.00030 0.00041 -0.00058 -0.00017 -3.09285 D15 3.11541 0.00041 -0.00039 0.00021 -0.00018 3.11523 D16 0.00921 0.00046 -0.00010 0.00011 0.00001 0.00922 D17 -3.12084 -0.00040 0.00046 -0.00012 0.00034 -3.12050 D18 0.05533 -0.00045 0.00103 -0.00036 0.00067 0.05600 D19 -0.01187 0.00036 -0.00024 0.00052 0.00029 -0.01158 D20 -3.11888 0.00031 0.00033 0.00029 0.00062 -3.11826 D21 3.12156 0.00040 -0.00037 0.00016 -0.00022 3.12134 D22 0.00957 0.00046 0.00003 -0.00008 -0.00005 0.00952 D23 0.01258 -0.00035 0.00033 -0.00048 -0.00016 0.01242 D24 -3.09941 -0.00030 0.00073 -0.00072 0.00001 -3.09940 D25 0.00458 -0.00015 0.00006 -0.00019 -0.00013 0.00445 D26 -3.12968 -0.00010 0.00003 -0.00006 -0.00003 -3.12971 D27 3.11191 -0.00011 -0.00050 0.00004 -0.00045 3.11145 D28 -0.02235 -0.00006 -0.00053 0.00017 -0.00035 -0.02271 D29 0.00244 -0.00007 0.00004 -0.00021 -0.00017 0.00227 D30 3.14122 0.00001 0.00004 -0.00003 0.00000 3.14123 D31 3.13657 -0.00012 0.00007 -0.00034 -0.00027 3.13631 D32 -0.00782 -0.00004 0.00006 -0.00016 -0.00010 -0.00792 D33 -0.00174 0.00007 0.00005 0.00025 0.00030 -0.00144 D34 3.12791 0.00011 -0.00014 0.00018 0.00004 3.12795 D35 -3.14064 -0.00000 0.00005 0.00008 0.00013 -3.14051 D36 -0.01099 0.00004 -0.00014 0.00001 -0.00012 -0.01112 D37 -3.14085 -0.00004 0.00003 -0.00019 -0.00015 -3.14101 D38 0.00074 -0.00004 0.00005 -0.00022 -0.00016 0.00058 D39 -0.00208 0.00004 0.00003 -0.00001 0.00002 -0.00206 D40 3.13951 0.00004 0.00005 -0.00004 0.00001 3.13952 D41 -0.00598 0.00015 -0.00024 0.00010 -0.00014 -0.00612 D42 3.10625 0.00010 -0.00064 0.00034 -0.00030 3.10595 D43 -3.13535 0.00010 -0.00004 0.00017 0.00013 -3.13522 D44 -0.02312 0.00005 -0.00044 0.00041 -0.00003 -0.02315 D45 1.04185 0.00000 -0.00003 0.00011 0.00008 1.04193 D46 -3.14129 -0.00000 -0.00002 0.00006 0.00004 -3.14124 D47 -1.04100 0.00000 -0.00004 0.00012 0.00008 -1.04092 D48 -2.09975 0.00000 -0.00001 0.00008 0.00007 -2.09967 D49 0.00031 -0.00000 0.00000 0.00003 0.00003 0.00034 D50 2.10060 0.00000 -0.00002 0.00009 0.00007 2.10067 D51 0.00564 -0.00006 -0.00004 -0.00009 -0.00013 0.00552 D52 -3.11940 0.00000 -0.00004 -0.00002 -0.00006 -3.11946 D53 -3.13866 -0.00012 -0.00012 -0.00021 -0.00033 -3.13899 D54 0.01948 -0.00005 -0.00012 -0.00015 -0.00026 0.01921 D55 -0.00844 0.00006 0.00009 0.00009 0.00018 -0.00825 D56 3.11919 0.00011 -0.00001 0.00016 0.00015 3.11933 D57 3.11660 0.00000 0.00010 0.00002 0.00012 3.11672 D58 -0.03896 0.00005 -0.00001 0.00009 0.00008 -0.03888 D59 -0.55643 -0.00004 0.00066 0.00328 0.00394 -0.55249 D60 1.52988 -0.00003 0.00070 0.00344 0.00413 1.53402 D61 -2.66618 -0.00003 0.00071 0.00330 0.00401 -2.66216 D62 2.60234 0.00003 0.00066 0.00335 0.00401 2.60634 D63 -1.59454 0.00003 0.00070 0.00351 0.00420 -1.59034 D64 0.49259 0.00003 0.00071 0.00337 0.00408 0.49667 D65 -0.00129 0.00015 -0.00014 0.00020 0.00006 -0.00122 D66 3.10531 0.00010 -0.00043 0.00030 -0.00013 3.10518 D67 -3.12895 0.00011 -0.00004 0.00014 0.00010 -3.12885 D68 -0.02236 0.00005 -0.00033 0.00024 -0.00009 -0.02245 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007009 0.001800 NO RMS Displacement 0.001163 0.001200 YES Predicted change in Energy=-7.279283D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908304 -1.129110 1.410165 2 6 0 0.018752 -0.079647 1.362814 3 6 0 1.324968 -0.170547 2.057369 4 6 0 2.026591 0.980161 2.441913 5 6 0 3.260451 0.896088 3.069700 6 6 0 3.846911 -0.344642 3.334486 7 6 0 3.156657 -1.497906 2.946554 8 6 0 1.926834 -1.412405 2.319763 9 1 0 1.436487 -2.324070 2.003450 10 1 0 3.614213 -2.459940 3.138706 11 6 0 5.173849 -0.489554 4.007592 12 8 0 5.647065 -1.590728 4.217780 13 6 0 5.924852 0.759562 4.426401 14 1 0 5.336478 1.350949 5.132799 15 1 0 6.860628 0.463091 4.895155 16 1 0 6.136778 1.396233 3.563493 17 1 0 3.761134 1.811295 3.358939 18 1 0 1.589355 1.956719 2.278036 19 6 0 -2.118969 -1.053321 0.736394 20 6 0 -2.458751 0.068095 -0.022255 21 6 0 -1.531587 1.109456 -0.083909 22 6 0 -0.320909 1.039090 0.591071 23 1 0 0.381893 1.856084 0.486627 24 1 0 -1.753810 1.987300 -0.681208 25 6 0 -3.785889 0.159482 -0.729735 26 1 0 -4.138073 -0.824335 -1.045521 27 1 0 -4.551727 0.584609 -0.073009 28 1 0 -3.723409 0.797733 -1.612949 29 1 0 -2.814910 -1.882690 0.804422 30 1 0 -0.697251 -2.008737 2.005204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401088 0.000000 3 C 2.514998 1.482184 0.000000 4 C 3.758608 2.513776 1.401527 0.000000 5 C 4.922804 3.791324 2.430766 1.386938 0.000000 6 C 5.189458 4.314223 2.832232 2.421850 1.397661 7 C 4.361239 3.790269 2.430559 2.769933 2.399405 8 C 2.990925 2.516501 1.404744 2.397758 2.769491 9 H 2.697769 2.730902 2.157083 3.385029 3.851383 10 H 5.021167 4.663361 3.413393 3.852319 3.375326 11 C 6.644414 5.808434 4.326549 3.810072 2.541797 12 O 7.146234 6.489385 5.036350 4.782364 3.632941 13 C 7.704335 6.706106 5.257029 4.379874 2.993043 14 H 7.681537 6.673651 5.278773 4.281788 2.961953 15 H 8.662365 7.719020 6.252845 5.445519 4.059685 16 H 7.787641 6.667193 5.279842 4.280735 2.960951 17 H 5.852124 4.643879 3.399514 2.130813 1.082565 18 H 4.063723 2.729691 2.154960 1.082449 2.131721 19 C 1.387596 2.431109 3.792752 4.922348 6.179213 20 C 2.426729 2.842228 4.324154 5.198296 6.554009 21 C 2.762592 2.431156 3.792543 4.365447 5.740593 22 C 2.391033 1.400902 2.514390 2.989957 4.357774 23 H 3.380668 2.155604 2.732005 2.701003 3.984967 24 H 3.847172 3.404742 4.651341 5.005961 6.356326 25 C 3.810530 4.348705 5.830757 6.672166 8.039230 26 H 4.068745 4.861463 6.316658 7.309000 8.639043 27 H 4.290824 4.836538 6.296373 7.053762 8.426374 28 H 4.558154 4.860939 6.316242 7.038302 8.408995 29 H 2.137745 3.404762 4.651870 5.858108 7.054297 30 H 1.082754 2.155623 2.733318 4.067375 5.023402 6 7 8 9 10 6 C 0.000000 7 C 1.398914 0.000000 8 C 2.420015 1.382982 0.000000 9 H 3.391156 2.128609 1.082418 0.000000 10 H 2.137045 1.082492 2.148312 2.459626 0.000000 11 C 1.494937 2.492316 3.774060 4.620597 2.658919 12 O 2.360825 2.797636 4.180237 4.813525 2.460166 13 C 2.594105 3.866395 5.013931 5.960277 4.166822 14 H 2.885788 4.200865 5.212962 6.205524 4.633085 15 H 3.488640 4.621900 5.873027 6.749188 4.708336 16 H 2.885582 4.199735 5.211424 6.194121 4.627510 17 H 2.157782 3.389140 3.851855 4.933821 4.279432 18 H 3.392478 3.851984 3.386241 4.292310 4.934336 19 C 6.545536 5.737133 4.359418 3.982650 6.373308 20 C 7.155378 6.542094 5.187512 4.999881 7.298186 21 C 6.536671 6.161304 4.908981 4.995561 7.043088 22 C 5.178008 4.906945 3.748407 4.048963 5.849687 23 H 4.995983 4.999980 4.053425 4.570187 6.009116 24 H 7.275427 7.029936 5.840459 5.997775 7.948922 25 C 8.662083 8.028760 6.663744 6.396213 8.751441 26 H 9.120007 8.342868 6.960895 6.528487 8.959961 27 H 9.111073 8.536616 7.189241 6.973579 9.288001 28 H 9.115475 8.567050 7.230228 7.031965 9.329060 29 H 7.290177 6.355816 5.000157 4.439241 6.864090 30 H 5.018526 3.999961 2.709314 2.156913 4.480751 11 12 13 14 15 11 C 0.000000 12 O 1.216839 0.000000 13 C 1.516475 2.375826 0.000000 14 H 2.163329 3.096319 1.093124 0.000000 15 H 2.130850 2.479867 1.087797 1.779831 0.000000 16 H 2.163480 3.096747 1.093103 1.762173 1.779898 17 H 2.776764 3.983479 2.631975 2.416652 3.712745 18 H 4.671639 5.728176 4.984495 4.749481 6.071783 19 C 8.012725 8.527611 9.033590 8.982906 10.011392 20 C 8.649117 9.296980 9.515958 9.433234 10.544561 21 C 8.016239 8.793666 8.721456 8.628018 9.779475 22 C 6.648439 7.462284 7.334673 7.261583 8.392341 23 H 6.392343 7.316013 6.888292 6.811020 7.959244 24 H 8.724226 9.569500 9.303594 9.191290 10.374371 25 C 10.155808 10.794525 11.011100 10.909010 12.044912 26 H 10.599902 11.137263 11.563438 11.518273 12.566643 27 H 10.601508 11.276450 11.403245 11.201086 12.447460 28 H 10.602302 11.291942 11.382625 11.308967 12.429371 29 H 8.719025 9.129145 9.822610 9.779387 10.763495 30 H 6.386493 6.732055 7.574821 7.581242 8.460690 16 17 18 19 20 16 H 0.000000 17 H 2.420289 0.000000 18 H 4.758739 2.430252 0.000000 19 C 9.063673 7.046942 5.018831 0.000000 20 C 9.407691 7.290967 5.024480 1.395913 0.000000 21 C 8.496446 6.352848 4.004612 2.386528 1.395660 22 C 7.117904 4.992041 2.708690 2.762666 2.426802 23 H 6.541962 4.435252 2.162692 3.844650 3.394867 24 H 8.979322 6.838741 4.464842 3.374657 2.148141 25 C 10.882127 8.740899 6.416385 2.529634 1.506710 26 H 11.478087 9.420366 7.182180 2.702672 2.159543 27 H 11.319321 9.076712 6.717365 3.042410 2.156365 28 H 11.152446 9.042421 6.686440 3.394119 2.159176 29 H 9.924541 7.963381 6.025790 1.084811 2.148442 30 H 7.792691 6.025151 4.585612 2.131662 3.395099 21 22 23 24 25 21 C 0.000000 22 C 1.387909 0.000000 23 H 2.131753 1.082737 0.000000 24 H 1.084786 2.137990 2.437680 0.000000 25 C 2.530103 3.811079 4.661373 2.733609 0.000000 26 H 3.384968 4.552090 5.473775 3.704419 1.091627 27 H 3.065425 4.306667 5.125471 3.188383 1.094774 28 H 2.690580 4.061153 4.730944 2.482445 1.091483 29 H 3.374757 3.847383 4.929399 4.279001 2.732564 30 H 3.844949 3.380924 4.290392 4.929649 4.660553 26 27 28 29 30 26 H 0.000000 27 H 1.761253 0.000000 28 H 1.767774 1.761519 0.000000 29 H 2.508618 3.142289 3.722059 0.000000 30 H 4.748577 5.089342 5.488619 2.437672 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2363366 0.2023234 0.1874840 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2071551993 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.45D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.64D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000072 0.000221 0.000107 Rot= 1.000000 -0.000060 -0.000009 -0.000035 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) = -655.458501699 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0043 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 -0.000889559 0.000868150 0.001776131 2 6 0.000815998 -0.001308239 -0.001709226 3 6 0.001085842 0.000457322 -0.001980717 4 6 -0.001017103 -0.000018562 0.001913060 5 6 -0.000000179 0.000002597 0.000000057 6 6 -0.000002866 -0.000002915 0.000001363 7 6 0.000003813 0.000003359 -0.000000206 8 6 -0.000005431 -0.000000433 0.000000673 9 1 0.000001138 -0.000000314 0.000002019 10 1 -0.000000983 -0.000000378 0.000000588 11 6 0.000001760 -0.000000685 -0.000000389 12 8 -0.000002121 0.000000472 -0.000000499 13 6 -0.000000038 0.000000977 -0.000000881 14 1 0.000000368 0.000001530 0.000000469 15 1 -0.000000800 0.000000400 0.000000373 16 1 -0.000000195 0.000000760 0.000000090 17 1 0.000000213 -0.000000259 -0.000001028 18 1 -0.000000530 -0.000000545 0.000001621 19 6 0.000000559 -0.000005844 0.000003098 20 6 0.000008248 0.000006220 -0.000000069 21 6 -0.000008407 -0.000005209 0.000000700 22 6 0.000011550 0.000001014 -0.000000799 23 1 -0.000001713 -0.000000808 -0.000003203 24 1 -0.000000043 0.000000160 -0.000000551 25 6 -0.000008457 0.000001556 0.000001310 26 1 0.000002791 0.000000404 -0.000001003 27 1 0.000002307 -0.000000565 -0.000000853 28 1 0.000000828 -0.000001639 -0.000002151 29 1 0.000000952 0.000001475 0.000000623 30 1 0.000002058 -0.000000001 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001980717 RMS 0.000471465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015328 RMS 0.000256674 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 18 out of 31 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= -7.03D-08 DEPred=-7.28D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.02D-02 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00004 0.00137 0.00421 0.01402 0.01599 Eigenvalues --- 0.01647 0.01774 0.01788 0.01925 0.02087 Eigenvalues --- 0.02144 0.02160 0.02194 0.02220 0.02262 Eigenvalues --- 0.02287 0.02428 0.02503 0.02615 0.02667 Eigenvalues --- 0.03035 0.03559 0.06651 0.06767 0.07019 Eigenvalues --- 0.07138 0.12546 0.12816 0.13728 0.14410 Eigenvalues --- 0.14501 0.14904 0.15260 0.15748 0.15871 Eigenvalues --- 0.15989 0.16000 0.16022 0.16045 0.16178 Eigenvalues --- 0.18494 0.19786 0.20337 0.20898 0.22183 Eigenvalues --- 0.22515 0.22965 0.23172 0.23721 0.25394 Eigenvalues --- 0.27497 0.29025 0.30930 0.31412 0.31884 Eigenvalues --- 0.32125 0.33987 0.34157 0.34222 0.34452 Eigenvalues --- 0.34493 0.34594 0.35081 0.35106 0.35360 Eigenvalues --- 0.35410 0.35582 0.35680 0.35856 0.36049 Eigenvalues --- 0.36582 0.41155 0.42153 0.42635 0.43706 Eigenvalues --- 0.45366 0.45456 0.46016 0.46684 0.47911 Eigenvalues --- 0.49720 0.50370 0.892421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.46D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41389 0.41210 0.40734 0.40594 0.40556 D61 A38 A39 A51 A49 1 0.40415 0.00697 -0.00690 -0.00586 0.00527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.14589639D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20428 -0.19818 -0.00610 Iteration 1 RMS(Cart)= 0.00022764 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64767 -0.00001 -0.00002 0.00000 -0.00002 2.64766 R2 2.62218 -0.00000 0.00001 -0.00001 0.00000 2.62218 R3 2.04611 -0.00000 0.00000 -0.00000 0.00000 2.04611 R4 2.80092 -0.00000 0.00002 -0.00002 -0.00000 2.80092 R5 2.64732 -0.00000 0.00001 0.00000 0.00001 2.64733 R6 2.64850 -0.00000 -0.00001 0.00001 0.00000 2.64850 R7 2.65458 -0.00001 -0.00000 -0.00000 -0.00001 2.65458 R8 2.62093 -0.00000 0.00000 -0.00001 -0.00000 2.62093 R9 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 R10 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R11 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R12 2.64356 0.00000 -0.00000 -0.00000 -0.00001 2.64356 R13 2.82502 -0.00000 0.00001 -0.00001 -0.00000 2.82502 R14 2.61346 0.00000 0.00000 0.00000 0.00000 2.61346 R15 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R16 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R17 2.29949 -0.00000 -0.00000 0.00000 -0.00000 2.29949 R18 2.86572 0.00000 -0.00000 0.00001 0.00000 2.86573 R19 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06566 0.00000 -0.00000 0.00000 -0.00000 2.06566 R22 2.63789 0.00001 -0.00001 0.00001 0.00000 2.63790 R23 2.04999 -0.00000 -0.00000 -0.00001 -0.00001 2.04999 R24 2.63742 -0.00000 0.00001 -0.00002 -0.00001 2.63741 R25 2.84727 0.00000 0.00001 -0.00000 0.00001 2.84728 R26 2.62277 0.00000 -0.00001 0.00001 0.00000 2.62277 R27 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R28 2.04608 -0.00000 0.00000 -0.00001 -0.00000 2.04607 R29 2.06288 -0.00000 -0.00001 -0.00000 -0.00001 2.06287 R30 2.06882 -0.00000 -0.00000 -0.00000 -0.00001 2.06882 R31 2.06260 0.00000 0.00001 0.00000 0.00001 2.06261 A1 2.11762 -0.00001 0.00001 0.00000 0.00001 2.11763 A2 2.09222 0.00001 0.00000 -0.00002 -0.00001 2.09220 A3 2.07292 0.00000 -0.00001 0.00002 0.00001 2.07293 A4 2.11922 0.00001 0.00001 0.00002 0.00003 2.11925 A5 2.04469 0.00003 0.00001 -0.00000 0.00000 2.04470 A6 2.11858 -0.00001 -0.00001 -0.00002 -0.00004 2.11854 A7 2.11694 0.00000 -0.00003 0.00004 0.00001 2.11695 A8 2.11687 0.00000 0.00003 -0.00004 -0.00001 2.11686 A9 2.04890 0.00002 0.00001 -0.00000 0.00001 2.04890 A10 2.11739 -0.00001 -0.00000 0.00001 0.00000 2.11740 A11 2.09090 0.00001 -0.00000 -0.00000 -0.00000 2.09090 A12 2.07438 0.00000 0.00000 -0.00001 -0.00000 2.07438 A13 2.10930 -0.00000 -0.00000 -0.00001 -0.00001 2.10930 A14 2.07275 0.00000 0.00000 0.00000 0.00001 2.07276 A15 2.10111 0.00000 -0.00000 0.00000 0.00000 2.10111 A16 2.06265 0.00001 0.00001 -0.00000 0.00001 2.06265 A17 2.14575 -0.00000 -0.00001 0.00000 -0.00000 2.14575 A18 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A19 2.11004 0.00000 -0.00001 0.00001 0.00000 2.11005 A20 2.06562 0.00000 0.00001 -0.00000 0.00001 2.06562 A21 2.10746 -0.00000 -0.00000 -0.00000 -0.00001 2.10745 A22 2.11802 -0.00001 0.00000 -0.00001 -0.00001 2.11801 A23 2.08968 0.00000 0.00001 0.00001 0.00001 2.08969 A24 2.07512 0.00001 -0.00001 0.00000 -0.00001 2.07511 A25 2.10677 -0.00000 0.00001 -0.00002 -0.00001 2.10677 A26 2.07611 0.00000 -0.00000 0.00000 0.00000 2.07611 A27 2.10030 0.00000 -0.00001 0.00001 0.00001 2.10031 A28 1.93643 0.00000 -0.00000 0.00001 0.00001 1.93643 A29 1.89709 -0.00000 -0.00000 -0.00000 -0.00001 1.89709 A30 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A31 1.90923 -0.00000 -0.00001 -0.00000 -0.00001 1.90922 A32 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A33 1.90936 0.00000 0.00001 -0.00000 0.00000 1.90936 A34 2.11782 -0.00000 -0.00001 0.00000 -0.00001 2.11781 A35 2.08005 0.00000 0.00000 0.00001 0.00001 2.08005 A36 2.08531 0.00000 0.00001 -0.00001 0.00000 2.08531 A37 2.05073 0.00001 0.00001 -0.00000 0.00000 2.05074 A38 2.11568 -0.00000 0.00000 0.00001 0.00001 2.11570 A39 2.11665 -0.00001 -0.00001 -0.00001 -0.00002 2.11663 A40 2.11785 -0.00000 0.00000 0.00000 0.00000 2.11786 A41 2.08523 0.00000 0.00001 -0.00000 0.00000 2.08523 A42 2.08002 -0.00000 -0.00001 0.00000 -0.00000 2.08002 A43 2.11753 -0.00001 -0.00001 0.00000 -0.00001 2.11752 A44 2.09248 0.00001 0.00001 0.00001 0.00002 2.09251 A45 2.07264 0.00001 0.00000 -0.00001 -0.00001 2.07263 A46 1.94480 -0.00000 -0.00000 -0.00002 -0.00002 1.94478 A47 1.93697 -0.00000 -0.00001 0.00001 0.00000 1.93697 A48 1.94443 -0.00000 -0.00001 0.00001 -0.00001 1.94443 A49 1.87320 0.00000 0.00003 -0.00000 0.00003 1.87323 A50 1.88745 -0.00000 -0.00000 -0.00001 -0.00001 1.88744 A51 1.87379 0.00000 -0.00001 0.00001 0.00000 1.87379 D1 -3.11795 -0.00041 0.00001 -0.00001 0.00000 -3.11794 D2 -0.01589 0.00035 0.00009 -0.00015 -0.00006 -0.01595 D3 0.05540 -0.00046 0.00004 -0.00003 0.00001 0.05541 D4 -3.12573 0.00030 0.00012 -0.00017 -0.00005 -3.12578 D5 0.00678 -0.00015 -0.00004 0.00006 0.00002 0.00679 D6 -3.13191 -0.00010 -0.00000 0.00003 0.00002 -3.13189 D7 3.11696 -0.00010 -0.00007 0.00007 0.00001 3.11697 D8 -0.02173 -0.00005 -0.00003 0.00004 0.00001 -0.02171 D9 -2.72271 0.00202 0.00000 0.00000 0.00000 -2.72271 D10 0.45283 0.00123 -0.00004 0.00001 -0.00004 0.45279 D11 0.46008 0.00123 -0.00008 0.00015 0.00007 0.46015 D12 -2.64756 0.00044 -0.00012 0.00015 0.00003 -2.64753 D13 0.01316 -0.00035 -0.00008 0.00016 0.00008 0.01323 D14 -3.09285 -0.00030 -0.00007 0.00014 0.00008 -3.09277 D15 3.11523 0.00041 -0.00001 0.00002 0.00001 3.11525 D16 0.00922 0.00046 0.00001 0.00000 0.00001 0.00924 D17 -3.12050 -0.00041 0.00003 -0.00003 0.00000 -3.12050 D18 0.05600 -0.00046 0.00006 -0.00003 0.00003 0.05604 D19 -0.01158 0.00035 0.00008 -0.00004 0.00004 -0.01154 D20 -3.11826 0.00030 0.00010 -0.00003 0.00007 -3.11819 D21 3.12134 0.00041 -0.00002 0.00001 -0.00001 3.12133 D22 0.00952 0.00046 -0.00001 0.00002 0.00001 0.00953 D23 0.01242 -0.00035 -0.00006 0.00001 -0.00005 0.01237 D24 -3.09940 -0.00030 -0.00005 0.00003 -0.00003 -3.09943 D25 0.00445 -0.00015 -0.00003 0.00002 -0.00001 0.00444 D26 -3.12971 -0.00010 -0.00001 -0.00001 -0.00002 -3.12973 D27 3.11145 -0.00010 -0.00005 0.00001 -0.00004 3.11141 D28 -0.02271 -0.00005 -0.00003 -0.00002 -0.00005 -0.02275 D29 0.00227 -0.00006 -0.00004 0.00003 -0.00000 0.00226 D30 3.14123 0.00001 -0.00000 -0.00002 -0.00002 3.14120 D31 3.13631 -0.00011 -0.00006 0.00006 -0.00000 3.13630 D32 -0.00792 -0.00004 -0.00002 0.00000 -0.00002 -0.00794 D33 -0.00144 0.00006 0.00006 -0.00006 -0.00001 -0.00144 D34 3.12795 0.00011 0.00002 -0.00001 0.00001 3.12796 D35 -3.14051 -0.00001 0.00002 -0.00001 0.00001 -3.14049 D36 -0.01112 0.00005 -0.00001 0.00004 0.00003 -0.01109 D37 -3.14101 -0.00003 -0.00003 0.00007 0.00003 -3.14097 D38 0.00058 -0.00003 -0.00004 0.00008 0.00004 0.00062 D39 -0.00206 0.00004 0.00000 0.00001 0.00001 -0.00205 D40 3.13952 0.00004 -0.00000 0.00002 0.00002 3.13954 D41 -0.00612 0.00015 -0.00001 0.00004 0.00003 -0.00609 D42 3.10595 0.00010 -0.00001 0.00002 0.00001 3.10596 D43 -3.13522 0.00010 0.00003 -0.00001 0.00002 -3.13520 D44 -0.02315 0.00005 0.00003 -0.00003 -0.00000 -0.02315 D45 1.04193 0.00000 0.00002 -0.00002 0.00000 1.04193 D46 -3.14124 -0.00000 0.00001 -0.00002 -0.00001 -3.14125 D47 -1.04092 -0.00000 0.00002 -0.00002 -0.00000 -1.04092 D48 -2.09967 0.00000 0.00002 -0.00001 0.00001 -2.09967 D49 0.00034 -0.00000 0.00001 -0.00001 -0.00000 0.00034 D50 2.10067 0.00000 0.00002 -0.00001 0.00000 2.10067 D51 0.00552 -0.00006 -0.00002 0.00004 0.00001 0.00553 D52 -3.11946 0.00000 -0.00001 0.00001 0.00000 -3.11946 D53 -3.13899 -0.00011 -0.00006 0.00007 0.00001 -3.13898 D54 0.01921 -0.00005 -0.00004 0.00004 -0.00000 0.01921 D55 -0.00825 0.00006 0.00003 -0.00003 0.00000 -0.00825 D56 3.11933 0.00011 0.00003 -0.00006 -0.00003 3.11931 D57 3.11672 -0.00000 0.00002 -0.00000 0.00001 3.11673 D58 -0.03888 0.00005 0.00002 -0.00003 -0.00001 -0.03889 D59 -0.55249 -0.00003 0.00075 0.00007 0.00082 -0.55167 D60 1.53402 -0.00003 0.00079 0.00006 0.00085 1.53487 D61 -2.66216 -0.00003 0.00077 0.00009 0.00086 -2.66131 D62 2.60634 0.00003 0.00077 0.00004 0.00081 2.60715 D63 -1.59034 0.00003 0.00081 0.00004 0.00084 -1.58950 D64 0.49667 0.00003 0.00078 0.00006 0.00084 0.49751 D65 -0.00122 0.00015 0.00002 -0.00007 -0.00005 -0.00127 D66 3.10518 0.00010 0.00001 -0.00006 -0.00005 3.10513 D67 -3.12885 0.00010 0.00002 -0.00004 -0.00002 -3.12887 D68 -0.02245 0.00005 0.00001 -0.00003 -0.00002 -0.02247 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001529 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-6.321007D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4011 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3876 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4822 -DE/DX = 0.0 ! ! R5 R(2,22) 1.4009 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4015 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4047 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3869 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0824 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3977 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3989 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4949 -DE/DX = 0.0 ! ! R14 R(7,8) 1.383 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0824 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2168 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3959 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3957 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5067 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3879 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0827 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.3308 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.8752 -DE/DX = 0.0 ! ! A3 A(19,1,30) 118.7696 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4221 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.1523 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.3857 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.292 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.2876 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.3933 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.3178 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.7996 -DE/DX = 0.0 ! ! A12 A(5,4,18) 118.8531 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8541 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.7599 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3846 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.181 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.9426 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.8762 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.8966 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3511 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.7485 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.3534 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.7296 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.8955 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7093 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9522 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3385 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.949 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6953 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9624 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3906 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4204 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3983 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.3422 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.178 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4796 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.4984 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.2196 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.275 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.344 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4746 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.1766 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.3254 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.8904 -DE/DX = 0.0 ! ! A45 A(21,22,23) 118.7535 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4286 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9804 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4078 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3265 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1431 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3603 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -178.6453 -DE/DX = -0.0004 ! ! D2 D(19,1,2,22) -0.9102 -DE/DX = 0.0003 ! ! D3 D(30,1,2,3) 3.1739 -DE/DX = -0.0005 ! ! D4 D(30,1,2,22) -179.0911 -DE/DX = 0.0003 ! ! D5 D(2,1,19,20) 0.3882 -DE/DX = -0.0002 ! ! D6 D(2,1,19,29) -179.4453 -DE/DX = -0.0001 ! ! D7 D(30,1,19,20) 178.5886 -DE/DX = -0.0001 ! ! D8 D(30,1,19,29) -1.2449 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -156.0 -DE/DX = 0.002 ! ! D10 D(1,2,3,8) 25.9451 -DE/DX = 0.0012 ! ! D11 D(22,2,3,4) 26.3608 -DE/DX = 0.0012 ! ! D12 D(22,2,3,8) -151.6941 -DE/DX = 0.0004 ! ! D13 D(1,2,22,21) 0.7538 -DE/DX = -0.0003 ! ! D14 D(1,2,22,23) -177.2074 -DE/DX = -0.0003 ! ! D15 D(3,2,22,21) 178.4897 -DE/DX = 0.0004 ! ! D16 D(3,2,22,23) 0.5285 -DE/DX = 0.0005 ! ! D17 D(2,3,4,5) -178.7915 -DE/DX = -0.0004 ! ! D18 D(2,3,4,18) 3.2088 -DE/DX = -0.0005 ! ! D19 D(8,3,4,5) -0.6636 -DE/DX = 0.0004 ! ! D20 D(8,3,4,18) -178.6633 -DE/DX = 0.0003 ! ! D21 D(2,3,8,7) 178.8398 -DE/DX = 0.0004 ! ! D22 D(2,3,8,9) 0.5452 -DE/DX = 0.0005 ! ! D23 D(4,3,8,7) 0.7118 -DE/DX = -0.0004 ! ! D24 D(4,3,8,9) -177.5828 -DE/DX = -0.0003 ! ! D25 D(3,4,5,6) 0.2549 -DE/DX = -0.0001 ! ! D26 D(3,4,5,17) -179.3192 -DE/DX = -0.0001 ! ! D27 D(18,4,5,6) 178.273 -DE/DX = -0.0001 ! ! D28 D(18,4,5,17) -1.301 -DE/DX = -0.0001 ! ! D29 D(4,5,6,7) 0.1299 -DE/DX = -0.0001 ! ! D30 D(4,5,6,11) 179.9791 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.697 -DE/DX = -0.0001 ! ! D32 D(17,5,6,11) -0.4538 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0823 -DE/DX = 0.0001 ! ! D34 D(5,6,7,10) 179.2185 -DE/DX = 0.0001 ! ! D35 D(11,6,7,8) -179.9378 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.6369 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.9664 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.033 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.1183 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.8812 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.3508 -DE/DX = 0.0002 ! ! D42 D(6,7,8,9) 177.9577 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) -179.6348 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) -1.3264 -DE/DX = 0.0001 ! ! D45 D(6,11,13,14) 59.698 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.98 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6402 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3025 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0195 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3593 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3161 -DE/DX = -0.0001 ! ! D52 D(1,19,20,25) -178.7321 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.8509 -DE/DX = -0.0001 ! ! D54 D(29,19,20,25) 1.1009 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.4728 -DE/DX = 0.0001 ! ! D56 D(19,20,21,24) 178.7247 -DE/DX = 0.0001 ! ! D57 D(25,20,21,22) 178.5749 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -2.2276 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -31.6552 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 87.8926 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.5307 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.3325 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -91.1197 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 28.457 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.0701 -DE/DX = 0.0002 ! ! D66 D(20,21,22,23) 177.9137 -DE/DX = 0.0001 ! ! D67 D(24,21,22,2) -179.2699 -DE/DX = 0.0001 ! ! D68 D(24,21,22,23) -1.2861 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03887169 RMS(Int)= 0.01313996 Iteration 2 RMS(Cart)= 0.00194006 RMS(Int)= 0.01312440 Iteration 3 RMS(Cart)= 0.00001873 RMS(Int)= 0.01312440 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.01312440 Iteration 1 RMS(Cart)= 0.02392902 RMS(Int)= 0.00773180 Iteration 2 RMS(Cart)= 0.01408194 RMS(Int)= 0.00861647 Iteration 3 RMS(Cart)= 0.00828789 RMS(Int)= 0.00981371 Iteration 4 RMS(Cart)= 0.00487880 RMS(Int)= 0.01067737 Iteration 5 RMS(Cart)= 0.00287253 RMS(Int)= 0.01122767 Iteration 6 RMS(Cart)= 0.00169148 RMS(Int)= 0.01156401 Iteration 7 RMS(Cart)= 0.00099610 RMS(Int)= 0.01176594 Iteration 8 RMS(Cart)= 0.00058662 RMS(Int)= 0.01188613 Iteration 9 RMS(Cart)= 0.00034548 RMS(Int)= 0.01195734 Iteration 10 RMS(Cart)= 0.00020347 RMS(Int)= 0.01199942 Iteration 11 RMS(Cart)= 0.00011983 RMS(Int)= 0.01202426 Iteration 12 RMS(Cart)= 0.00007057 RMS(Int)= 0.01203890 Iteration 13 RMS(Cart)= 0.00004156 RMS(Int)= 0.01204753 Iteration 14 RMS(Cart)= 0.00002448 RMS(Int)= 0.01205261 Iteration 15 RMS(Cart)= 0.00001442 RMS(Int)= 0.01205561 Iteration 16 RMS(Cart)= 0.00000849 RMS(Int)= 0.01205737 Iteration 17 RMS(Cart)= 0.00000500 RMS(Int)= 0.01205841 Iteration 18 RMS(Cart)= 0.00000295 RMS(Int)= 0.01205903 Iteration 19 RMS(Cart)= 0.00000173 RMS(Int)= 0.01205939 Iteration 20 RMS(Cart)= 0.00000102 RMS(Int)= 0.01205960 Iteration 21 RMS(Cart)= 0.00000060 RMS(Int)= 0.01205972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905819 -1.099853 1.436418 2 6 0 0.069049 -0.107145 1.265931 3 6 0 1.381413 -0.187405 1.950145 4 6 0 2.027410 0.963342 2.423305 5 6 0 3.243510 0.886960 3.085872 6 6 0 3.858647 -0.347035 3.314689 7 6 0 3.211643 -1.501849 2.861766 8 6 0 1.999428 -1.423877 2.200520 9 1 0 1.538574 -2.335980 1.843397 10 1 0 3.686436 -2.459012 3.035714 11 6 0 5.167722 -0.483691 4.023651 12 8 0 5.665358 -1.579490 4.203693 13 6 0 5.869552 0.767010 4.517212 14 1 0 5.242878 1.312196 5.228057 15 1 0 6.798441 0.476821 5.003310 16 1 0 6.090000 1.444767 3.688248 17 1 0 3.705156 1.802092 3.434899 18 1 0 1.561641 1.932420 2.297420 19 6 0 -2.142227 -1.011957 0.812514 20 6 0 -2.468721 0.074117 -0.001592 21 6 0 -1.504604 1.070546 -0.164894 22 6 0 -0.267887 0.988085 0.459890 23 1 0 0.457894 1.772670 0.285054 24 1 0 -1.720612 1.923884 -0.799006 25 6 0 -3.822351 0.180741 -0.654937 26 1 0 -4.229294 -0.804223 -0.893012 27 1 0 -4.538919 0.678416 0.006919 28 1 0 -3.774181 0.760930 -1.578442 29 1 0 -2.870876 -1.801001 0.968139 30 1 0 -0.708955 -1.944163 2.085369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401750 0.000000 3 C 2.515533 1.482191 0.000000 4 C 3.719482 2.514086 1.401931 0.000000 5 C 4.887233 3.791784 2.431366 1.386985 0.000000 6 C 5.176366 4.314627 2.832693 2.421794 1.397675 7 C 4.375695 3.790486 2.430752 2.769806 2.399510 8 C 3.021474 2.516665 1.404811 2.397755 2.769757 9 H 2.769241 2.731424 2.156958 3.385377 3.851998 10 H 5.049145 4.663571 3.413472 3.852262 3.375534 11 C 6.630334 5.808896 4.327049 3.810062 2.541792 12 O 7.146204 6.489755 5.036722 4.782306 3.632940 13 C 7.673469 6.706773 5.257769 4.380075 2.993196 14 H 7.615837 6.669443 5.282464 4.281071 2.960955 15 H 8.635059 7.719698 6.253576 5.445721 4.059843 16 H 7.777359 6.672923 5.277858 4.282113 2.962518 17 H 5.803128 4.644446 3.400349 2.131117 1.082776 18 H 4.003044 2.729766 2.155630 1.082544 2.131508 19 C 1.387691 2.431875 3.793432 4.886954 6.146560 20 C 2.426673 2.842490 4.324489 5.185174 6.543907 21 C 2.762856 2.431172 3.792746 4.380112 5.757236 22 C 2.391663 1.400984 2.514523 3.020595 4.385876 23 H 3.381825 2.155696 2.732638 2.773176 4.048298 24 H 3.847596 3.404692 4.651659 5.035235 6.388270 25 C 3.810491 4.349207 5.831050 6.656405 8.026131 26 H 4.069291 4.860320 6.320130 7.298533 8.633331 27 H 4.290120 4.841032 6.290954 7.002626 8.371956 28 H 4.558442 4.859468 6.319052 7.050773 8.427318 29 H 2.138304 3.406022 4.652955 5.809673 7.006828 30 H 1.082937 2.156712 2.733884 4.006929 4.963693 6 7 8 9 10 6 C 0.000000 7 C 1.399053 0.000000 8 C 2.420259 1.383037 0.000000 9 H 3.391657 2.128851 1.082522 0.000000 10 H 2.137272 1.082519 2.148266 2.459688 0.000000 11 C 1.494985 2.492563 3.774367 4.621168 2.659347 12 O 2.360822 2.797770 4.180426 4.813899 2.460461 13 C 2.594398 3.866873 5.014470 5.961141 4.167500 14 H 2.886195 4.200488 5.212681 6.203787 4.631511 15 H 3.488921 4.622388 5.873569 6.750044 4.709048 16 H 2.886008 4.201257 5.212987 6.197822 4.630596 17 H 2.157952 3.389404 3.852281 4.934632 4.279802 18 H 3.392196 3.851649 3.386116 4.292541 4.934016 19 C 6.535556 5.753551 4.387430 4.045251 6.403897 20 C 7.156163 6.553550 5.201696 5.027023 7.316278 21 C 6.548396 6.166106 4.908723 4.989847 7.046173 22 C 5.192370 4.906721 3.740063 4.028250 5.844144 23 H 5.023640 4.994502 4.032772 4.525186 5.991389 24 H 7.294360 7.033067 5.834668 5.979216 7.946762 25 C 8.662228 8.042100 6.679936 6.427680 8.773316 26 H 9.128448 8.363766 6.982184 6.565251 8.990661 27 H 9.083612 8.542536 7.209820 7.028169 9.309861 28 H 9.134023 8.581221 7.237990 7.037414 9.344478 29 H 7.273706 6.377488 5.037941 4.527199 6.906966 30 H 4.992498 4.021135 2.760308 2.294223 4.526332 11 12 13 14 15 11 C 0.000000 12 O 1.216895 0.000000 13 C 1.516714 2.376142 0.000000 14 H 2.163666 3.096717 1.093274 0.000000 15 H 2.131094 2.480258 1.087812 1.779926 0.000000 16 H 2.163803 3.097118 1.093222 1.762442 1.779943 17 H 2.776784 3.983533 2.631996 2.412468 3.712771 18 H 4.671326 5.727817 4.984351 4.746032 6.071630 19 C 8.001614 8.531153 9.004339 8.912827 9.985729 20 C 8.650375 9.304949 9.509284 9.399512 10.539996 21 C 8.029912 8.804294 8.740276 8.641228 9.798132 22 C 6.664260 7.470736 7.360631 7.294449 8.416475 23 H 6.422675 7.328737 6.943238 6.895026 8.008976 24 H 8.746633 9.584007 9.338690 9.229835 10.408416 25 C 10.156380 10.803764 11.001264 10.865918 12.037634 26 H 10.610383 11.157131 11.563995 11.474701 12.570546 27 H 10.568988 11.262252 11.344023 11.106103 12.391138 28 H 10.624978 11.314396 11.408708 11.311042 12.457147 29 H 8.700030 9.131548 9.776793 9.678425 10.722256 30 H 6.358086 6.726972 7.519380 7.476943 8.410502 16 17 18 19 20 16 H 0.000000 17 H 2.424737 0.000000 18 H 4.762168 2.430124 0.000000 19 C 9.059520 6.999119 4.959127 0.000000 20 C 9.420473 7.274072 4.998256 1.396039 0.000000 21 C 8.524362 6.374580 4.025876 2.387197 1.396087 22 C 7.145179 5.029747 2.759612 2.763633 2.427339 23 H 6.588616 4.524058 2.300737 3.846166 3.395928 24 H 9.020569 6.883295 4.512329 3.375488 2.148760 25 C 10.895674 8.718882 6.385308 2.529577 1.506832 26 H 11.512330 9.406338 7.155627 2.703298 2.160030 27 H 11.274458 8.998804 6.635944 3.041460 2.156611 28 H 11.203023 9.064110 6.698186 3.394566 2.159258 29 H 9.911171 7.893756 5.945808 1.085236 2.148993 30 H 7.764011 5.944748 4.497607 2.131533 3.394943 21 22 23 24 25 21 C 0.000000 22 C 1.388029 0.000000 23 H 2.132330 1.083005 0.000000 24 H 1.084870 2.137978 2.438020 0.000000 25 C 2.530582 3.811674 4.662437 2.734339 0.000000 26 H 3.386569 4.553621 5.477039 3.707410 1.091987 27 H 3.064369 4.306135 5.122782 3.184895 1.095081 28 H 2.691647 4.062080 4.733571 2.485383 1.091697 29 H 3.375832 3.848749 4.931373 4.280265 2.732577 30 H 3.845154 3.381539 4.291564 4.929995 4.660228 26 27 28 29 30 26 H 0.000000 27 H 1.761806 0.000000 28 H 1.768233 1.762101 0.000000 29 H 2.510527 3.139079 3.723509 0.000000 30 H 4.750053 5.085912 5.489686 2.437745 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2340088 0.2017605 0.1879284 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8888124474 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.37D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.016895 -0.003134 -0.029702 Rot= 1.000000 -0.000490 -0.000036 -0.000504 Ang= -0.08 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) = -655.458853416 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0043 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 0.001276832 -0.000562918 -0.000235780 2 6 -0.001898610 0.002140105 0.001855132 3 6 -0.001024213 -0.000970288 0.003807337 4 6 -0.000387389 0.000310583 -0.001297282 5 6 0.000383244 -0.000172681 0.000132293 6 6 -0.000323195 -0.000013829 -0.000153341 7 6 0.000244090 0.000040654 0.000224509 8 6 0.000573184 0.000179389 -0.002158081 9 1 -0.000581628 -0.000071866 -0.000415277 10 1 -0.000016247 0.000020957 0.000056299 11 6 0.000200433 -0.000111277 0.000121603 12 8 -0.000064242 0.000207535 -0.000040175 13 6 -0.000067431 -0.000020662 -0.000030804 14 1 0.000056940 -0.000048245 -0.000068493 15 1 -0.000016731 -0.000010212 -0.000001230 16 1 -0.000037341 -0.000046431 0.000054517 17 1 -0.000158341 -0.000114899 0.000050797 18 1 -0.000420888 0.000066749 -0.000663151 19 6 -0.000285913 0.000315101 -0.000218158 20 6 0.000298582 0.000060889 0.000109866 21 6 -0.000406279 -0.000178474 0.000013571 22 6 0.001166828 -0.001054343 -0.001410532 23 1 0.000594761 -0.000062205 0.000208943 24 1 -0.000058478 -0.000031910 0.000063668 25 6 -0.000172411 0.000014932 -0.000060044 26 1 0.000108998 0.000219270 0.000042435 27 1 0.000113930 -0.000086933 -0.000147593 28 1 -0.000044943 -0.000086249 0.000114680 29 1 0.000171232 0.000256563 0.000077107 30 1 0.000775226 -0.000189308 -0.000032814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807337 RMS 0.000708053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586625 RMS 0.000423871 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 19 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00004 0.00137 0.00421 0.01404 0.01599 Eigenvalues --- 0.01647 0.01774 0.01788 0.01926 0.02087 Eigenvalues --- 0.02144 0.02161 0.02194 0.02220 0.02262 Eigenvalues --- 0.02287 0.02428 0.02503 0.02615 0.02668 Eigenvalues --- 0.03039 0.03559 0.06651 0.06767 0.07020 Eigenvalues --- 0.07137 0.12546 0.12818 0.13729 0.14410 Eigenvalues --- 0.14500 0.14904 0.15260 0.15747 0.15871 Eigenvalues --- 0.15988 0.15999 0.16021 0.16044 0.16177 Eigenvalues --- 0.18502 0.19765 0.20332 0.20898 0.22180 Eigenvalues --- 0.22513 0.22964 0.23172 0.23719 0.25394 Eigenvalues --- 0.27496 0.29015 0.30930 0.31416 0.31885 Eigenvalues --- 0.32125 0.33992 0.34158 0.34223 0.34452 Eigenvalues --- 0.34493 0.34594 0.35080 0.35106 0.35360 Eigenvalues --- 0.35410 0.35582 0.35680 0.35857 0.36049 Eigenvalues --- 0.36582 0.41151 0.42153 0.42635 0.43701 Eigenvalues --- 0.45351 0.45456 0.46016 0.46683 0.47912 Eigenvalues --- 0.49721 0.50365 0.892421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.15138876D-04 EMin= 4.45777223D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04017923 RMS(Int)= 0.00048949 Iteration 2 RMS(Cart)= 0.00092373 RMS(Int)= 0.00007968 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007968 Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00001893 RMS(Int)= 0.00001161 Iteration 3 RMS(Cart)= 0.00001117 RMS(Int)= 0.00001322 Iteration 4 RMS(Cart)= 0.00000659 RMS(Int)= 0.00001439 Iteration 5 RMS(Cart)= 0.00000389 RMS(Int)= 0.00001513 Iteration 6 RMS(Cart)= 0.00000230 RMS(Int)= 0.00001559 Iteration 7 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001586 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64892 -0.00139 0.00000 -0.00311 -0.00308 2.64584 R2 2.62236 0.00020 0.00000 0.00074 0.00074 2.62309 R3 2.04645 0.00027 0.00000 0.00088 0.00088 2.04734 R4 2.80093 -0.00159 0.00000 -0.00337 -0.00337 2.79756 R5 2.64748 -0.00083 0.00000 -0.00224 -0.00221 2.64527 R6 2.64927 -0.00111 0.00000 -0.00278 -0.00275 2.64651 R7 2.65471 -0.00080 0.00000 -0.00203 -0.00200 2.65271 R8 2.62102 0.00023 0.00000 0.00077 0.00077 2.62179 R9 2.04571 0.00032 0.00000 0.00108 0.00108 2.04679 R10 2.64122 0.00024 0.00000 0.00050 0.00047 2.64169 R11 2.04615 -0.00015 0.00000 -0.00041 -0.00041 2.04574 R12 2.64383 0.00013 0.00000 0.00046 0.00043 2.64425 R13 2.82511 0.00008 0.00000 0.00093 0.00093 2.82604 R14 2.61356 0.00013 0.00000 0.00048 0.00048 2.61405 R15 2.04566 -0.00002 0.00000 -0.00005 -0.00005 2.04561 R16 2.04567 0.00045 0.00000 0.00125 0.00125 2.04692 R17 2.29960 -0.00022 0.00000 -0.00030 -0.00030 2.29930 R18 2.86617 -0.00015 0.00000 -0.00055 -0.00055 2.86562 R19 2.06599 -0.00010 0.00000 -0.00036 -0.00036 2.06563 R20 2.05567 -0.00001 0.00000 -0.00002 -0.00002 2.05564 R21 2.06589 -0.00008 0.00000 -0.00023 -0.00023 2.06566 R22 2.63813 0.00012 0.00000 0.00010 0.00007 2.63820 R23 2.05080 -0.00029 0.00000 -0.00071 -0.00071 2.05009 R24 2.63822 -0.00017 0.00000 0.00002 -0.00001 2.63821 R25 2.84750 0.00002 0.00000 0.00016 0.00016 2.84766 R26 2.62299 0.00008 0.00000 0.00033 0.00033 2.62333 R27 2.05011 -0.00005 0.00000 -0.00019 -0.00019 2.04992 R28 2.04658 0.00032 0.00000 0.00096 0.00096 2.04755 R29 2.06356 -0.00025 0.00000 -0.00065 -0.00065 2.06291 R30 2.06940 -0.00020 0.00000 -0.00050 -0.00050 2.06891 R31 2.06301 -0.00015 0.00000 -0.00047 -0.00047 2.06253 A1 2.11777 -0.00071 0.00000 -0.00426 -0.00422 2.11355 A2 2.09278 -0.00029 0.00000 -0.00427 -0.00429 2.08849 A3 2.07233 0.00100 0.00000 0.00851 0.00850 2.08083 A4 2.11915 -0.00090 0.00000 -0.00390 -0.00427 2.11488 A5 2.04469 0.00129 0.00000 0.00722 0.00696 2.05164 A6 2.11866 -0.00036 0.00000 -0.00167 -0.00203 2.11663 A7 2.11688 -0.00084 0.00000 -0.00328 -0.00370 2.11318 A8 2.11701 -0.00052 0.00000 -0.00241 -0.00283 2.11418 A9 2.04834 0.00141 0.00000 0.00778 0.00747 2.05582 A10 2.11770 -0.00071 0.00000 -0.00423 -0.00419 2.11351 A11 2.09127 -0.00027 0.00000 -0.00444 -0.00446 2.08681 A12 2.07384 0.00098 0.00000 0.00866 0.00864 2.08248 A13 2.10914 -0.00012 0.00000 -0.00079 -0.00082 2.10832 A14 2.07290 0.00001 0.00000 0.00085 0.00087 2.07376 A15 2.10108 0.00010 0.00000 -0.00004 -0.00003 2.10105 A16 2.06261 0.00027 0.00000 0.00291 0.00285 2.06546 A17 2.14567 -0.00012 0.00000 -0.00131 -0.00129 2.14438 A18 2.07490 -0.00015 0.00000 -0.00158 -0.00155 2.07335 A19 2.11015 -0.00029 0.00000 -0.00140 -0.00142 2.10873 A20 2.06575 0.00012 0.00000 -0.00048 -0.00047 2.06528 A21 2.10726 0.00017 0.00000 0.00185 0.00186 2.10913 A22 2.11815 -0.00054 0.00000 -0.00366 -0.00362 2.11452 A23 2.08923 -0.00030 0.00000 -0.00426 -0.00428 2.08495 A24 2.07529 0.00084 0.00000 0.00811 0.00808 2.08338 A25 2.10663 0.00002 0.00000 0.00021 0.00021 2.10684 A26 2.07617 -0.00000 0.00000 0.00009 0.00009 2.07626 A27 2.10039 -0.00002 0.00000 -0.00030 -0.00030 2.10008 A28 1.93644 0.00000 0.00000 -0.00006 -0.00006 1.93638 A29 1.89712 -0.00001 0.00000 -0.00003 -0.00003 1.89710 A30 1.93669 -0.00001 0.00000 -0.00015 -0.00015 1.93654 A31 1.90916 0.00001 0.00000 0.00029 0.00029 1.90945 A32 1.87492 -0.00000 0.00000 0.00000 0.00000 1.87493 A33 1.90926 0.00002 0.00000 -0.00005 -0.00005 1.90921 A34 2.11746 -0.00000 0.00000 -0.00025 -0.00028 2.11718 A35 2.08025 -0.00004 0.00000 0.00069 0.00070 2.08094 A36 2.08545 0.00004 0.00000 -0.00041 -0.00040 2.08506 A37 2.05100 0.00015 0.00000 0.00227 0.00221 2.05322 A38 2.11530 -0.00001 0.00000 -0.00086 -0.00083 2.11446 A39 2.11665 -0.00014 0.00000 -0.00132 -0.00130 2.11535 A40 2.11794 -0.00025 0.00000 -0.00118 -0.00120 2.11674 A41 2.08550 0.00007 0.00000 -0.00044 -0.00043 2.08506 A42 2.07972 0.00018 0.00000 0.00161 0.00161 2.08133 A43 2.11729 -0.00047 0.00000 -0.00332 -0.00329 2.11401 A44 2.09215 -0.00032 0.00000 -0.00445 -0.00448 2.08767 A45 2.07304 0.00079 0.00000 0.00796 0.00793 2.08098 A46 1.94494 -0.00004 0.00000 0.00010 0.00010 1.94504 A47 1.93684 0.00004 0.00000 0.00036 0.00036 1.93720 A48 1.94417 0.00005 0.00000 0.00035 0.00035 1.94451 A49 1.87322 -0.00000 0.00000 -0.00041 -0.00041 1.87282 A50 1.88744 -0.00002 0.00000 0.00001 0.00001 1.88745 A51 1.87404 -0.00004 0.00000 -0.00046 -0.00046 1.87359 D1 3.12278 0.00029 0.00000 0.02142 0.02148 -3.13893 D2 0.02040 -0.00062 0.00000 -0.02579 -0.02587 -0.00547 D3 0.00789 0.00032 0.00000 0.02202 0.02207 0.02996 D4 -3.09449 -0.00059 0.00000 -0.02519 -0.02527 -3.11976 D5 -0.00901 0.00030 0.00000 0.01256 0.01253 0.00353 D6 3.14063 0.00024 0.00000 0.00930 0.00928 -3.13328 D7 3.10619 0.00025 0.00000 0.01178 0.01175 3.11794 D8 -0.02736 0.00019 0.00000 0.00851 0.00850 -0.01887 D9 -2.51328 -0.00067 0.00000 0.00000 0.00000 -2.51327 D10 0.58030 0.00045 0.00000 0.05294 0.05283 0.63313 D11 0.58744 0.00032 0.00000 0.04940 0.04931 0.63675 D12 -2.60217 0.00144 0.00000 0.10234 0.10214 -2.50003 D13 -0.02311 0.00060 0.00000 0.02369 0.02379 0.00068 D14 -3.12405 0.00043 0.00000 0.01813 0.01825 -3.10579 D15 -3.12549 -0.00030 0.00000 -0.02345 -0.02356 3.13414 D16 0.05675 -0.00047 0.00000 -0.02901 -0.02909 0.02766 D17 3.12023 0.00040 0.00000 0.02310 0.02318 -3.13977 D18 0.00861 0.00040 0.00000 0.02313 0.02320 0.03181 D19 0.02483 -0.00062 0.00000 -0.02757 -0.02766 -0.00283 D20 -3.08679 -0.00063 0.00000 -0.02754 -0.02764 -3.11444 D21 -3.11952 -0.00039 0.00000 -0.02330 -0.02340 3.14027 D22 0.05692 -0.00056 0.00000 -0.03014 -0.03021 0.02671 D23 -0.02413 0.00063 0.00000 0.02736 0.02746 0.00333 D24 -3.13087 0.00046 0.00000 0.02051 0.02064 -3.11022 D25 -0.01111 0.00027 0.00000 0.01183 0.01180 0.00069 D26 -3.14025 0.00023 0.00000 0.00986 0.00984 -3.13041 D27 3.10080 0.00025 0.00000 0.01158 0.01156 3.11237 D28 -0.02834 0.00021 0.00000 0.00961 0.00960 -0.01874 D29 -0.00419 0.00013 0.00000 0.00524 0.00523 0.00104 D30 -3.14119 -0.00000 0.00000 0.00015 0.00015 -3.14103 D31 3.12475 0.00017 0.00000 0.00725 0.00723 3.13198 D32 -0.01225 0.00004 0.00000 0.00216 0.00215 -0.01009 D33 0.00490 -0.00012 0.00000 -0.00546 -0.00545 -0.00055 D34 3.13952 -0.00017 0.00000 -0.00908 -0.00905 3.13047 D35 -3.14110 0.00000 0.00000 -0.00058 -0.00058 3.14150 D36 -0.00648 -0.00005 0.00000 -0.00420 -0.00419 -0.01067 D37 3.13856 0.00008 0.00000 0.00441 0.00440 -3.14022 D38 -0.00303 0.00007 0.00000 0.00430 0.00429 0.00126 D39 0.00160 -0.00005 0.00000 -0.00072 -0.00071 0.00089 D40 -3.14000 -0.00006 0.00000 -0.00083 -0.00082 -3.14082 D41 0.00967 -0.00028 0.00000 -0.01137 -0.01134 -0.00168 D42 3.11668 -0.00014 0.00000 -0.00482 -0.00478 3.11190 D43 -3.12479 -0.00023 0.00000 -0.00765 -0.00764 -3.13243 D44 -0.01778 -0.00009 0.00000 -0.00110 -0.00107 -0.01885 D45 1.04197 0.00001 0.00000 -0.00113 -0.00113 1.04083 D46 -3.14125 0.00001 0.00000 -0.00084 -0.00084 3.14110 D47 -1.04101 0.00002 0.00000 -0.00100 -0.00100 -1.04201 D48 -2.09963 -0.00001 0.00000 -0.00124 -0.00124 -2.10087 D49 0.00034 -0.00001 0.00000 -0.00095 -0.00095 -0.00061 D50 2.10058 0.00000 0.00000 -0.00111 -0.00111 2.09947 D51 -0.00054 0.00009 0.00000 0.00380 0.00380 0.00326 D52 -3.11937 -0.00001 0.00000 -0.00051 -0.00052 -3.11989 D53 3.13299 0.00015 0.00000 0.00709 0.00707 3.14006 D54 0.01415 0.00005 0.00000 0.00277 0.00275 0.01691 D55 -0.00218 -0.00011 0.00000 -0.00589 -0.00588 -0.00807 D56 3.13052 -0.00015 0.00000 -0.00802 -0.00800 3.12251 D57 3.11664 -0.00001 0.00000 -0.00156 -0.00156 3.11507 D58 -0.03385 -0.00005 0.00000 -0.00369 -0.00368 -0.03753 D59 -0.55490 0.00005 0.00000 0.00475 0.00474 -0.55016 D60 1.53165 0.00005 0.00000 0.00454 0.00453 1.53618 D61 -2.66448 0.00006 0.00000 0.00443 0.00442 -2.66005 D62 2.61031 -0.00006 0.00000 0.00022 0.00023 2.61054 D63 -1.58633 -0.00006 0.00000 0.00001 0.00002 -1.58632 D64 0.50073 -0.00004 0.00000 -0.00010 -0.00009 0.50064 D65 0.01453 -0.00025 0.00000 -0.00834 -0.00832 0.00621 D66 3.11590 -0.00011 0.00000 -0.00312 -0.00309 3.11281 D67 -3.11820 -0.00022 0.00000 -0.00621 -0.00620 -3.12440 D68 -0.01682 -0.00008 0.00000 -0.00099 -0.00097 -0.01779 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.133119 0.001800 NO RMS Displacement 0.040267 0.001200 NO Predicted change in Energy=-2.647938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930404 -1.080184 1.487125 2 6 0 0.044681 -0.090088 1.316093 3 6 0 1.353901 -0.177377 2.001605 4 6 0 1.999983 0.971403 2.475115 5 6 0 3.227953 0.890265 3.115709 6 6 0 3.855940 -0.344123 3.305735 7 6 0 3.215740 -1.494935 2.832707 8 6 0 1.991673 -1.413059 2.193602 9 1 0 1.530109 -2.315709 1.812197 10 1 0 3.707074 -2.449589 2.970609 11 6 0 5.178139 -0.485133 3.990098 12 8 0 5.690205 -1.579546 4.133249 13 6 0 5.874796 0.759440 4.505116 14 1 0 5.253726 1.279514 5.239025 15 1 0 6.813988 0.466505 4.969245 16 1 0 6.075552 1.460405 3.690735 17 1 0 3.689546 1.800655 3.476335 18 1 0 1.522082 1.937118 2.364928 19 6 0 -2.156272 -0.998339 0.841121 20 6 0 -2.460589 0.069801 -0.004751 21 6 0 -1.485875 1.053384 -0.182350 22 6 0 -0.260500 0.979162 0.465768 23 1 0 0.482069 1.746760 0.283041 24 1 0 -1.684241 1.887297 -0.847153 25 6 0 -3.802770 0.169464 -0.682551 26 1 0 -4.215159 -0.817981 -0.898374 27 1 0 -4.525097 0.692312 -0.047335 28 1 0 -3.735032 0.722083 -1.621315 29 1 0 -2.892727 -1.778614 1.001504 30 1 0 -0.738184 -1.912574 2.153414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400120 0.000000 3 C 2.509543 1.480407 0.000000 4 C 3.711105 2.508645 1.400474 0.000000 5 C 4.881280 3.785886 2.427583 1.387392 0.000000 6 C 5.172835 4.306844 2.826439 2.421800 1.397924 7 C 4.378713 3.785410 2.427578 2.772861 2.401961 8 C 3.024640 2.512181 1.403754 2.401036 2.771998 9 H 2.772421 2.721398 2.153924 3.386051 3.854878 10 H 5.057885 4.660235 3.411647 3.855238 3.377164 11 C 6.628217 5.801616 4.321297 3.810163 2.541554 12 O 7.147294 6.482808 5.031254 4.782728 3.632911 13 C 7.668327 6.699388 5.252016 4.379498 2.992213 14 H 7.608443 6.663284 5.273713 4.280301 2.960362 15 H 8.630934 7.712252 6.247721 5.445205 4.058918 16 H 7.771353 6.664410 5.275365 4.281019 2.960496 17 H 5.796562 4.639676 3.397451 2.131836 1.082557 18 H 3.986144 2.718884 2.152063 1.083114 2.137655 19 C 1.388082 2.427903 3.787086 4.881011 6.142512 20 C 2.426855 2.836648 4.317047 5.182598 6.539873 21 C 2.765467 2.428057 3.787976 4.384067 5.755343 22 C 2.394337 1.399815 2.510511 3.024453 4.381711 23 H 3.381791 2.152327 2.723207 2.776766 4.037013 24 H 3.850074 3.402771 4.648506 5.044782 6.389679 25 C 3.810459 4.343366 5.823766 6.654766 8.023553 26 H 4.068042 4.855917 6.311473 7.294540 8.627334 27 H 4.291635 4.832593 6.286266 7.001237 8.375788 28 H 4.558125 4.855329 6.311246 7.052184 8.423232 29 H 2.138771 3.402713 4.647366 5.802821 7.003963 30 H 1.083403 2.153008 2.722274 3.989784 4.950976 6 7 8 9 10 6 C 0.000000 7 C 1.399278 0.000000 8 C 2.419702 1.383293 0.000000 9 H 3.395187 2.134587 1.083184 0.000000 10 H 2.137161 1.082493 2.149590 2.469619 0.000000 11 C 1.495475 2.492040 3.773859 4.626271 2.657532 12 O 2.361266 2.796702 4.179604 4.820333 2.457949 13 C 2.594637 3.866488 5.014129 5.965287 4.165525 14 H 2.885761 4.200157 5.212058 6.207584 4.630773 15 H 3.489188 4.621626 5.872962 6.754779 4.706492 16 H 2.886386 4.201044 5.213087 6.200725 4.627778 17 H 2.157977 3.391115 3.854366 4.937304 4.280262 18 H 3.396479 3.855682 3.387263 4.288602 4.938040 19 C 6.530621 5.750786 4.382538 4.033343 6.404660 20 C 7.143472 6.536075 5.182110 4.991756 7.296585 21 C 6.531061 6.139192 4.880761 4.942182 7.012752 22 C 5.173159 4.879323 3.712197 3.984385 5.811385 23 H 4.989136 4.947963 3.989185 4.465462 5.935741 24 H 7.274566 6.999334 5.800938 5.921946 7.902541 25 C 8.650205 8.024136 6.659745 6.390575 8.752301 26 H 9.112723 8.342511 6.959827 6.526752 8.966211 27 H 9.086202 8.543960 7.205739 7.012245 9.313870 28 H 9.112380 8.547907 7.204691 6.981325 9.302162 29 H 7.274047 6.383350 5.041040 4.528485 6.919895 30 H 4.989375 4.033532 2.775473 2.328970 4.551540 11 12 13 14 15 11 C 0.000000 12 O 1.216736 0.000000 13 C 1.516422 2.375545 0.000000 14 H 2.163218 3.096366 1.093082 0.000000 15 H 2.130809 2.479537 1.087800 1.779939 0.000000 16 H 2.163351 3.096065 1.093102 1.762193 1.779807 17 H 2.775731 3.982453 2.630177 2.413570 3.710913 18 H 4.677096 5.732987 4.991337 4.755843 6.078605 19 C 7.998313 8.528957 9.000705 8.912814 9.982622 20 C 8.638109 9.288640 9.502270 9.405916 10.531657 21 C 8.011581 8.777975 8.731449 8.652437 9.786270 22 C 6.644083 7.443674 7.348908 7.299375 8.401934 23 H 6.385662 7.281009 6.919698 6.895564 7.980774 24 H 8.724659 9.550176 9.330481 9.249127 10.395625 25 C 10.144894 10.787379 10.996147 10.877380 12.031068 26 H 10.594432 11.136133 11.553923 11.477236 12.558700 27 H 10.575444 11.269029 11.352845 11.131747 12.401287 28 H 10.601412 11.280408 11.396637 11.321341 12.441167 29 H 8.703083 9.138609 9.776833 9.678504 10.723985 30 H 6.357191 6.734600 7.510104 7.457440 8.403823 16 17 18 19 20 16 H 0.000000 17 H 2.419662 0.000000 18 H 4.766457 2.439621 0.000000 19 C 9.051445 6.996593 4.946633 0.000000 20 C 9.405110 7.275849 4.996390 1.396078 0.000000 21 C 8.505388 6.381957 4.039482 2.388826 1.396081 22 C 7.125837 5.034007 2.775263 2.765023 2.426668 23 H 6.556022 4.526361 2.334977 3.848098 3.399154 24 H 8.999391 6.897655 4.538772 3.376385 2.148406 25 C 10.879955 8.723068 6.384808 2.529090 1.506916 26 H 11.495638 9.406365 7.152317 2.701368 2.159916 27 H 11.266628 9.006944 6.628494 3.042859 2.156740 28 H 11.180812 9.070486 6.708479 3.393513 2.159388 29 H 9.907232 7.890645 5.929260 1.084859 2.148472 30 H 7.756762 5.928152 4.469191 2.137501 3.399142 21 22 23 24 25 21 C 0.000000 22 C 1.388204 0.000000 23 H 2.137794 1.083514 0.000000 24 H 1.084769 2.139044 2.447445 0.000000 25 C 2.529727 3.810765 4.666913 2.732437 0.000000 26 H 3.385807 4.553014 5.480655 3.704956 1.091646 27 H 3.063572 4.304922 5.127643 3.184048 1.094818 28 H 2.690555 4.061327 4.739248 2.482498 1.091446 29 H 3.376530 3.849800 4.932920 4.279822 2.731159 30 H 3.848602 3.382080 4.286961 4.933300 4.665755 26 27 28 29 30 26 H 0.000000 27 H 1.761055 0.000000 28 H 1.767757 1.761393 0.000000 29 H 2.506228 3.141683 3.720504 0.000000 30 H 4.754040 5.096022 5.492822 2.446813 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2344656 0.2020649 0.1886003 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4464238031 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.38D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.012308 0.012649 0.009637 Rot= 0.999997 -0.001810 -0.001166 -0.000882 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.459111061 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0043 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 -0.000080195 0.000313020 0.000237229 2 6 -0.000249683 -0.000387592 -0.000178627 3 6 0.000471149 0.000207417 -0.000262025 4 6 -0.000265742 -0.000107046 0.000314019 5 6 0.000042357 0.000018677 0.000052630 6 6 -0.000074991 -0.000030381 -0.000004986 7 6 0.000099236 0.000052275 -0.000013130 8 6 -0.000147973 0.000042332 -0.000072528 9 1 0.000009035 -0.000005325 0.000062762 10 1 -0.000017542 -0.000006972 -0.000003294 11 6 0.000053202 -0.000007144 0.000002980 12 8 -0.000044393 0.000003244 -0.000018354 13 6 0.000004144 0.000005019 -0.000024249 14 1 0.000005346 0.000022437 0.000016569 15 1 -0.000014815 -0.000003995 0.000009200 16 1 -0.000005037 0.000012369 0.000006651 17 1 0.000016502 -0.000008634 -0.000015102 18 1 0.000055383 -0.000016595 -0.000011447 19 6 -0.000039525 -0.000073623 0.000035413 20 6 0.000145600 0.000064189 -0.000025549 21 6 -0.000157583 -0.000061650 0.000042090 22 6 0.000278350 -0.000072923 -0.000031555 23 1 -0.000074581 0.000014066 -0.000018139 24 1 0.000002802 0.000013860 -0.000000083 25 6 -0.000139502 0.000022914 0.000035181 26 1 0.000046311 0.000008584 -0.000022575 27 1 0.000036159 -0.000000256 -0.000008219 28 1 0.000009269 -0.000010073 -0.000036019 29 1 0.000006927 0.000022401 0.000002197 30 1 0.000029789 -0.000030595 -0.000071041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471149 RMS 0.000114372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278701 RMS 0.000048691 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 19 out of 31 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= -2.58D-04 DEPred=-2.65D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.0492D+00 5.0063D-01 Trust test= 9.73D-01 RLast= 1.67D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00137 0.00421 0.01438 0.01599 Eigenvalues --- 0.01650 0.01765 0.01787 0.01939 0.02084 Eigenvalues --- 0.02145 0.02161 0.02195 0.02221 0.02262 Eigenvalues --- 0.02289 0.02429 0.02504 0.02615 0.02665 Eigenvalues --- 0.03034 0.03559 0.06648 0.06767 0.07018 Eigenvalues --- 0.07138 0.12585 0.12817 0.13729 0.14411 Eigenvalues --- 0.14508 0.14905 0.15262 0.15748 0.15871 Eigenvalues --- 0.15989 0.16001 0.16023 0.16044 0.16180 Eigenvalues --- 0.18500 0.19692 0.20322 0.20903 0.22183 Eigenvalues --- 0.22535 0.22970 0.23178 0.23723 0.25397 Eigenvalues --- 0.27496 0.29026 0.30932 0.31414 0.31903 Eigenvalues --- 0.32124 0.34016 0.34160 0.34224 0.34453 Eigenvalues --- 0.34493 0.34591 0.35081 0.35106 0.35360 Eigenvalues --- 0.35409 0.35582 0.35680 0.35856 0.36052 Eigenvalues --- 0.36607 0.41159 0.42138 0.42650 0.43699 Eigenvalues --- 0.45420 0.45454 0.46018 0.46609 0.47912 Eigenvalues --- 0.49725 0.50376 0.892401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27470228D-06 EMin= 4.45711341D-05 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00138255 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64584 -0.00011 -0.00000 -0.00028 -0.00028 2.64556 R2 2.62309 0.00001 0.00000 -0.00001 -0.00001 2.62309 R3 2.04734 -0.00001 0.00000 -0.00003 -0.00003 2.04731 R4 2.79756 0.00017 -0.00000 0.00065 0.00064 2.79821 R5 2.64527 -0.00004 -0.00000 -0.00018 -0.00018 2.64508 R6 2.64651 -0.00005 -0.00000 -0.00020 -0.00021 2.64631 R7 2.65271 -0.00009 -0.00000 -0.00026 -0.00026 2.65245 R8 2.62179 0.00002 0.00000 0.00010 0.00010 2.62189 R9 2.04679 -0.00004 0.00000 -0.00011 -0.00011 2.04668 R10 2.64169 -0.00005 0.00000 -0.00010 -0.00010 2.64159 R11 2.04574 -0.00001 -0.00000 -0.00001 -0.00001 2.04572 R12 2.64425 -0.00004 0.00000 -0.00007 -0.00007 2.64418 R13 2.82604 -0.00001 0.00000 -0.00000 -0.00000 2.82604 R14 2.61405 0.00004 0.00000 0.00012 0.00012 2.61417 R15 2.04561 -0.00000 -0.00000 -0.00001 -0.00001 2.04561 R16 2.04692 -0.00002 0.00000 -0.00005 -0.00005 2.04687 R17 2.29930 -0.00002 -0.00000 -0.00002 -0.00002 2.29928 R18 2.86562 0.00003 -0.00000 0.00008 0.00008 2.86570 R19 2.06563 0.00002 -0.00000 0.00005 0.00005 2.06567 R20 2.05564 -0.00001 -0.00000 -0.00002 -0.00002 2.05563 R21 2.06566 0.00000 -0.00000 0.00001 0.00001 2.06567 R22 2.63820 0.00002 0.00000 0.00012 0.00012 2.63832 R23 2.05009 -0.00002 -0.00000 -0.00005 -0.00005 2.05004 R24 2.63821 -0.00011 -0.00000 -0.00028 -0.00028 2.63793 R25 2.84766 0.00006 0.00000 0.00019 0.00019 2.84785 R26 2.62333 0.00006 0.00000 0.00025 0.00025 2.62357 R27 2.04992 0.00001 -0.00000 0.00002 0.00002 2.04994 R28 2.04755 -0.00004 0.00000 -0.00011 -0.00011 2.04743 R29 2.06291 -0.00002 -0.00000 -0.00003 -0.00003 2.06288 R30 2.06891 -0.00003 -0.00000 -0.00008 -0.00008 2.06882 R31 2.06253 0.00003 -0.00000 0.00005 0.00005 2.06258 A1 2.11355 0.00003 -0.00000 0.00009 0.00009 2.11364 A2 2.08849 -0.00002 -0.00000 0.00001 0.00000 2.08849 A3 2.08083 -0.00001 0.00000 -0.00007 -0.00006 2.08077 A4 2.11488 0.00010 -0.00000 0.00033 0.00033 2.11521 A5 2.05164 0.00001 0.00000 0.00015 0.00016 2.05180 A6 2.11663 -0.00011 -0.00000 -0.00049 -0.00049 2.11614 A7 2.11318 0.00004 -0.00000 0.00017 0.00017 2.11335 A8 2.11418 -0.00006 -0.00000 -0.00035 -0.00035 2.11383 A9 2.05582 0.00002 0.00000 0.00018 0.00018 2.05599 A10 2.11351 0.00002 -0.00000 0.00000 0.00000 2.11351 A11 2.08681 0.00002 -0.00000 0.00028 0.00027 2.08709 A12 2.08248 -0.00004 0.00000 -0.00025 -0.00024 2.08223 A13 2.10832 -0.00003 -0.00000 -0.00012 -0.00012 2.10820 A14 2.07376 0.00003 0.00000 0.00012 0.00012 2.07389 A15 2.10105 0.00000 -0.00000 0.00000 0.00000 2.10105 A16 2.06546 0.00001 0.00000 0.00007 0.00007 2.06553 A17 2.14438 -0.00002 -0.00000 -0.00010 -0.00010 2.14428 A18 2.07335 0.00001 -0.00000 0.00003 0.00003 2.07338 A19 2.10873 0.00001 -0.00000 0.00001 0.00001 2.10874 A20 2.06528 0.00001 -0.00000 0.00010 0.00010 2.06538 A21 2.10913 -0.00002 0.00000 -0.00011 -0.00011 2.10902 A22 2.11452 -0.00002 -0.00000 -0.00014 -0.00014 2.11439 A23 2.08495 0.00004 -0.00000 0.00033 0.00032 2.08527 A24 2.08338 -0.00002 0.00000 -0.00019 -0.00018 2.08320 A25 2.10684 -0.00005 0.00000 -0.00018 -0.00018 2.10666 A26 2.07626 0.00001 0.00000 0.00005 0.00005 2.07631 A27 2.10008 0.00004 -0.00000 0.00013 0.00013 2.10021 A28 1.93638 0.00003 -0.00000 0.00015 0.00015 1.93653 A29 1.89710 -0.00001 -0.00000 -0.00009 -0.00009 1.89701 A30 1.93654 0.00001 -0.00000 0.00009 0.00009 1.93663 A31 1.90945 -0.00001 0.00000 -0.00010 -0.00010 1.90935 A32 1.87493 -0.00002 0.00000 -0.00010 -0.00010 1.87483 A33 1.90921 0.00001 -0.00000 0.00004 0.00004 1.90926 A34 2.11718 -0.00004 -0.00000 -0.00017 -0.00017 2.11701 A35 2.08094 0.00002 0.00000 0.00011 0.00011 2.08105 A36 2.08506 0.00001 -0.00000 0.00006 0.00006 2.08511 A37 2.05322 0.00000 0.00000 0.00004 0.00004 2.05326 A38 2.11446 0.00001 -0.00000 -0.00011 -0.00011 2.11436 A39 2.11535 -0.00001 -0.00000 0.00007 0.00007 2.11542 A40 2.11674 0.00002 -0.00000 0.00009 0.00009 2.11683 A41 2.08506 -0.00000 -0.00000 0.00003 0.00003 2.08509 A42 2.08133 -0.00002 0.00000 -0.00013 -0.00013 2.08120 A43 2.11401 -0.00003 -0.00000 -0.00021 -0.00021 2.11380 A44 2.08767 0.00008 -0.00000 0.00064 0.00064 2.08831 A45 2.08098 -0.00005 0.00000 -0.00039 -0.00039 2.08059 A46 1.94504 -0.00003 0.00000 -0.00026 -0.00026 1.94478 A47 1.93720 -0.00001 0.00000 0.00006 0.00006 1.93726 A48 1.94451 -0.00000 0.00000 -0.00009 -0.00009 1.94442 A49 1.87282 0.00004 -0.00000 0.00032 0.00032 1.87313 A50 1.88745 -0.00001 0.00000 -0.00023 -0.00023 1.88722 A51 1.87359 0.00002 -0.00000 0.00023 0.00023 1.87381 D1 -3.13893 -0.00005 0.00001 -0.00008 -0.00007 -3.13900 D2 -0.00547 0.00003 -0.00001 -0.00067 -0.00068 -0.00615 D3 0.02996 -0.00009 0.00001 -0.00136 -0.00135 0.02861 D4 -3.11976 -0.00001 -0.00001 -0.00195 -0.00197 -3.12173 D5 0.00353 -0.00002 0.00001 0.00011 0.00011 0.00364 D6 -3.13328 -0.00002 0.00000 0.00005 0.00005 -3.13323 D7 3.11794 0.00002 0.00001 0.00138 0.00139 3.11933 D8 -0.01887 0.00002 0.00000 0.00133 0.00133 -0.01753 D9 -2.51327 0.00028 0.00000 0.00000 -0.00000 -2.51327 D10 0.63313 0.00015 0.00003 -0.00045 -0.00042 0.63271 D11 0.63675 0.00019 0.00003 0.00061 0.00063 0.63739 D12 -2.50003 0.00006 0.00005 0.00016 0.00021 -2.49982 D13 0.00068 -0.00001 0.00001 0.00116 0.00117 0.00185 D14 -3.10579 -0.00004 0.00001 -0.00015 -0.00014 -3.10594 D15 3.13414 0.00007 -0.00001 0.00057 0.00056 3.13470 D16 0.02766 0.00004 -0.00001 -0.00074 -0.00075 0.02691 D17 -3.13977 -0.00005 0.00001 0.00020 0.00021 -3.13957 D18 0.03181 -0.00009 0.00001 -0.00095 -0.00094 0.03087 D19 -0.00283 0.00007 -0.00001 0.00063 0.00061 -0.00222 D20 -3.11444 0.00004 -0.00001 -0.00052 -0.00053 -3.11497 D21 3.14027 0.00005 -0.00001 -0.00058 -0.00060 3.13967 D22 0.02671 0.00005 -0.00002 -0.00077 -0.00078 0.02593 D23 0.00333 -0.00008 0.00001 -0.00102 -0.00100 0.00233 D24 -3.11022 -0.00008 0.00001 -0.00120 -0.00119 -3.11141 D25 0.00069 -0.00003 0.00001 -0.00007 -0.00007 0.00062 D26 -3.13041 -0.00004 0.00001 -0.00070 -0.00070 -3.13111 D27 3.11237 0.00001 0.00001 0.00108 0.00108 3.11345 D28 -0.01874 -0.00000 0.00000 0.00045 0.00045 -0.01828 D29 0.00104 -0.00001 0.00000 -0.00012 -0.00012 0.00092 D30 -3.14103 -0.00001 0.00000 -0.00040 -0.00040 -3.14143 D31 3.13198 -0.00000 0.00000 0.00052 0.00053 3.13250 D32 -0.01009 0.00000 0.00000 0.00024 0.00024 -0.00985 D33 -0.00055 0.00000 -0.00000 -0.00027 -0.00027 -0.00082 D34 3.13047 0.00003 -0.00000 0.00023 0.00023 3.13069 D35 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14151 D36 -0.01067 0.00002 -0.00000 0.00050 0.00050 -0.01016 D37 -3.14022 -0.00000 0.00000 0.00058 0.00059 -3.13963 D38 0.00126 -0.00000 0.00000 0.00068 0.00068 0.00194 D39 0.00089 0.00000 -0.00000 0.00030 0.00030 0.00119 D40 -3.14082 0.00000 -0.00000 0.00040 0.00040 -3.14042 D41 -0.00168 0.00004 -0.00001 0.00085 0.00085 -0.00083 D42 3.11190 0.00004 -0.00000 0.00104 0.00104 3.11294 D43 -3.13243 0.00002 -0.00000 0.00034 0.00033 -3.13209 D44 -0.01885 0.00002 -0.00000 0.00053 0.00053 -0.01832 D45 1.04083 0.00000 -0.00000 -0.00047 -0.00047 1.04036 D46 3.14110 -0.00001 -0.00000 -0.00055 -0.00055 3.14054 D47 -1.04201 -0.00000 -0.00000 -0.00050 -0.00050 -1.04252 D48 -2.10087 0.00001 -0.00000 -0.00037 -0.00037 -2.10125 D49 -0.00061 -0.00000 -0.00000 -0.00046 -0.00046 -0.00107 D50 2.09947 0.00000 -0.00000 -0.00041 -0.00041 2.09906 D51 0.00326 -0.00001 0.00000 -0.00001 -0.00000 0.00326 D52 -3.11989 0.00000 -0.00000 0.00006 0.00005 -3.11984 D53 3.14006 -0.00001 0.00000 0.00005 0.00005 3.14011 D54 0.01691 -0.00000 0.00000 0.00011 0.00011 0.01702 D55 -0.00807 0.00002 -0.00000 0.00050 0.00050 -0.00757 D56 3.12251 0.00002 -0.00000 0.00008 0.00008 3.12259 D57 3.11507 0.00001 -0.00000 0.00044 0.00043 3.11551 D58 -0.03753 0.00001 -0.00000 0.00002 0.00002 -0.03752 D59 -0.55016 -0.00002 0.00000 -0.00502 -0.00502 -0.55517 D60 1.53618 -0.00000 0.00000 -0.00475 -0.00475 1.53143 D61 -2.66005 0.00001 0.00000 -0.00448 -0.00448 -2.66453 D62 2.61054 -0.00002 0.00000 -0.00495 -0.00495 2.60558 D63 -1.58632 0.00001 0.00000 -0.00469 -0.00469 -1.59100 D64 0.50064 0.00002 -0.00000 -0.00442 -0.00442 0.49622 D65 0.00621 -0.00001 -0.00000 -0.00110 -0.00111 0.00510 D66 3.11281 0.00002 -0.00000 0.00023 0.00022 3.11303 D67 -3.12440 -0.00001 -0.00000 -0.00069 -0.00069 -3.12509 D68 -0.01779 0.00002 -0.00000 0.00064 0.00064 -0.01715 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008650 0.001800 NO RMS Displacement 0.001383 0.001200 NO Predicted change in Energy=-6.365972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930847 -1.080178 1.487357 2 6 0 0.044289 -0.090321 1.316456 3 6 0 1.353802 -0.177326 2.002182 4 6 0 1.999853 0.971406 2.475528 5 6 0 3.227974 0.890339 3.115952 6 6 0 3.855860 -0.344051 3.305891 7 6 0 3.215502 -1.494857 2.833174 8 6 0 1.991058 -1.413045 2.194642 9 1 0 1.529068 -2.315932 1.814389 10 1 0 3.706647 -2.449587 2.971189 11 6 0 5.178405 -0.484961 3.989603 12 8 0 5.690597 -1.579386 4.132123 13 6 0 5.875051 0.759601 4.504780 14 1 0 5.254113 1.279653 5.238852 15 1 0 6.814227 0.466545 4.968844 16 1 0 6.075779 1.460755 3.690547 17 1 0 3.689989 1.800755 3.475949 18 1 0 1.522622 1.937301 2.364576 19 6 0 -2.156641 -0.998295 0.841227 20 6 0 -2.460561 0.069886 -0.004842 21 6 0 -1.485714 1.053136 -0.182375 22 6 0 -0.260086 0.978528 0.465500 23 1 0 0.482214 1.746275 0.282658 24 1 0 -1.683796 1.887077 -0.847249 25 6 0 -3.802760 0.169717 -0.682812 26 1 0 -4.212787 -0.817741 -0.902951 27 1 0 -4.526368 0.688537 -0.045832 28 1 0 -3.735575 0.726086 -1.619427 29 1 0 -2.893240 -1.778413 1.001547 30 1 0 -0.738366 -1.913190 2.152769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399969 0.000000 3 C 2.509943 1.480748 0.000000 4 C 3.711399 2.508972 1.400365 0.000000 5 C 4.881706 3.786255 2.427532 1.387442 0.000000 6 C 5.173153 4.307006 2.826260 2.421713 1.397869 7 C 4.378972 3.785465 2.427419 2.772754 2.401932 8 C 3.024662 2.512114 1.403616 2.400954 2.772066 9 H 2.772223 2.721368 2.153978 3.386050 3.854934 10 H 5.058003 4.660165 3.411455 3.855129 3.377157 11 C 6.628611 5.801776 4.321119 3.810069 2.541436 12 O 7.147554 6.482753 5.030925 4.782514 3.632720 13 C 7.668760 6.699668 5.251906 4.379484 2.992148 14 H 7.608958 6.663653 5.273636 4.280325 2.960322 15 H 8.631296 7.712463 6.247550 5.445154 4.058820 16 H 7.771950 6.664909 5.275505 4.281227 2.960663 17 H 5.797103 4.640119 3.397434 2.131953 1.082549 18 H 3.986753 2.719425 2.152086 1.083057 2.137504 19 C 1.388077 2.427829 3.787482 4.881301 6.142914 20 C 2.426794 2.836507 4.317248 5.182689 6.540025 21 C 2.765305 2.427942 3.788032 4.384097 5.755373 22 C 2.394240 1.399718 2.510384 3.024498 4.381693 23 H 3.381845 2.152581 2.723356 2.777108 4.037249 24 H 3.849925 3.402646 4.648443 5.044657 6.389517 25 C 3.810479 4.343326 5.824068 6.654933 8.023785 26 H 4.068609 4.855678 6.311644 7.294660 8.627517 27 H 4.290314 4.832531 6.286532 7.002059 8.376600 28 H 4.558640 4.855235 6.311416 7.051523 8.422696 29 H 2.138815 3.402631 4.647808 5.803145 7.004442 30 H 1.083389 2.152863 2.722696 3.990353 4.951702 6 7 8 9 10 6 C 0.000000 7 C 1.399240 0.000000 8 C 2.419733 1.383358 0.000000 9 H 3.395121 2.134513 1.083158 0.000000 10 H 2.137187 1.082488 2.149579 2.469393 0.000000 11 C 1.495475 2.492028 3.773911 4.626194 2.657629 12 O 2.361138 2.796518 4.179485 4.820033 2.457860 13 C 2.594709 3.866529 5.014233 5.965289 4.165665 14 H 2.885804 4.200134 5.212040 6.207345 4.630785 15 H 3.489186 4.621580 5.872990 6.754678 4.706539 16 H 2.886751 4.201418 5.213579 6.201283 4.628287 17 H 2.157922 3.391070 3.854429 4.937355 4.280242 18 H 3.396269 3.855533 3.387200 4.288675 4.937887 19 C 6.530908 5.751030 4.382597 4.033319 6.404774 20 C 7.143491 6.536088 5.182058 4.991880 7.296503 21 C 6.530892 6.138994 4.880595 4.942327 7.012464 22 C 5.172818 4.878855 3.711765 3.984224 5.810802 23 H 4.989076 4.947820 3.989184 4.465828 5.935522 24 H 7.274221 6.999008 5.800729 5.922170 7.902152 25 C 8.650327 8.024273 6.659820 6.390841 8.752352 26 H 9.112727 8.342458 6.959681 6.526669 8.966009 27 H 9.086365 8.543561 7.205083 7.011103 9.313044 28 H 9.112290 8.548434 7.205368 6.982938 9.302974 29 H 7.274458 6.383729 5.041164 4.528405 6.920150 30 H 4.989870 4.033736 2.775186 2.327651 4.551448 11 12 13 14 15 11 C 0.000000 12 O 1.216724 0.000000 13 C 1.516462 2.375659 0.000000 14 H 2.163381 3.096687 1.093106 0.000000 15 H 2.130772 2.479613 1.087791 1.779889 0.000000 16 H 2.163452 3.096096 1.093107 1.762152 1.779831 17 H 2.775558 3.982255 2.630017 2.413681 3.710757 18 H 4.676838 5.732655 4.991101 4.755837 6.078357 19 C 7.998667 8.529174 9.001105 8.913328 9.982958 20 C 8.638128 9.288485 9.502359 9.406171 10.531694 21 C 8.011344 8.777501 8.731348 8.652530 9.786121 22 C 6.643665 7.442962 7.348715 7.299448 8.401674 23 H 6.385457 7.280498 6.919720 6.895840 7.980753 24 H 8.724190 9.549460 9.330143 9.249008 10.395250 25 C 10.145018 10.787344 10.996322 10.877729 12.031198 26 H 10.594448 11.135938 11.554049 11.477935 12.558758 27 H 10.575654 11.268770 11.353530 11.132614 12.401829 28 H 10.601268 11.280437 11.396103 11.320641 12.440699 29 H 8.703617 9.139058 9.777376 9.679147 10.724467 30 H 6.357828 6.735046 7.510862 7.458415 8.404468 16 17 18 19 20 16 H 0.000000 17 H 2.419431 0.000000 18 H 4.766187 2.439524 0.000000 19 C 9.051977 6.997108 4.947250 0.000000 20 C 9.405292 7.276062 4.996711 1.396141 0.000000 21 C 8.505402 6.382019 4.039652 2.388781 1.395931 22 C 7.125774 5.034079 2.775568 2.765126 2.426714 23 H 6.556157 4.526576 2.335234 3.848145 3.398950 24 H 8.999130 6.897467 4.538662 3.376374 2.148301 25 C 10.880192 8.723352 6.385187 2.529160 1.507019 26 H 11.495494 9.406655 7.152755 2.702313 2.159810 27 H 11.267758 9.008246 6.630215 3.041033 2.156843 28 H 11.180261 9.069552 6.707306 3.394310 2.159431 29 H 9.907888 7.891262 5.929942 1.084834 2.148544 30 H 7.757631 5.929125 4.470258 2.137447 3.399093 21 22 23 24 25 21 C 0.000000 22 C 1.388335 0.000000 23 H 2.137625 1.083456 0.000000 24 H 1.084781 2.139093 2.447063 0.000000 25 C 2.529737 3.810949 4.666763 2.732467 0.000000 26 H 3.384722 4.552262 5.479315 3.703369 1.091630 27 H 3.065478 4.306590 5.129582 3.187316 1.094773 28 H 2.689601 4.060748 4.737980 2.480717 1.091472 29 H 3.376459 3.849880 4.932942 4.279792 2.731208 30 H 3.848444 3.381962 4.287052 4.933151 4.665783 26 27 28 29 30 26 H 0.000000 27 H 1.761211 0.000000 28 H 1.767618 1.761525 0.000000 29 H 2.508228 3.138464 3.721767 0.000000 30 H 4.754896 5.094290 5.493497 2.446826 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2344950 0.2020616 0.1885991 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4464279881 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.38D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000175 -0.000143 0.000114 Rot= 1.000000 0.000027 -0.000017 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) = -655.459111784 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0043 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 -0.000135093 0.000182650 0.000218897 2 6 0.000067925 -0.000264001 -0.000177067 3 6 0.000179734 0.000132584 -0.000311862 4 6 -0.000146764 -0.000042236 0.000281581 5 6 -0.000001559 0.000010800 0.000000245 6 6 -0.000020861 -0.000012875 -0.000011243 7 6 0.000019628 0.000012725 0.000009538 8 6 0.000004393 -0.000003409 -0.000009192 9 1 0.000004843 0.000001611 0.000019590 10 1 -0.000005987 -0.000002383 -0.000000188 11 6 0.000015505 -0.000013683 0.000003497 12 8 -0.000002699 0.000012409 0.000000775 13 6 -0.000001475 -0.000003521 -0.000007844 14 1 0.000001471 0.000002689 0.000003483 15 1 -0.000001443 -0.000000725 0.000004266 16 1 -0.000001572 -0.000000008 0.000001730 17 1 -0.000001157 -0.000004309 0.000000095 18 1 -0.000001753 0.000000894 -0.000000219 19 6 -0.000003942 -0.000021626 0.000007995 20 6 0.000032923 0.000026659 0.000013189 21 6 -0.000022692 -0.000023523 -0.000005587 22 6 0.000033781 0.000002876 -0.000008819 23 1 -0.000009564 0.000000448 -0.000003637 24 1 0.000000185 0.000002454 -0.000000926 25 6 -0.000042674 0.000011820 -0.000000013 26 1 0.000008795 -0.000000556 -0.000006436 27 1 0.000015972 -0.000004288 -0.000002562 28 1 0.000004092 -0.000004752 -0.000007198 29 1 0.000004760 0.000005355 -0.000000669 30 1 0.000005229 -0.000004077 -0.000011419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311862 RMS 0.000071909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282589 RMS 0.000036953 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 19 out of 31 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= -7.23D-07 DEPred=-6.37D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.28D-02 DXMaxT set to 1.22D+00 ITU= 0 1 0 Eigenvalues --- 0.00004 0.00137 0.00421 0.01431 0.01599 Eigenvalues --- 0.01653 0.01704 0.01793 0.01936 0.02093 Eigenvalues --- 0.02144 0.02161 0.02194 0.02216 0.02260 Eigenvalues --- 0.02302 0.02427 0.02507 0.02615 0.02691 Eigenvalues --- 0.02841 0.03559 0.06583 0.06766 0.07017 Eigenvalues --- 0.07137 0.12478 0.12786 0.13740 0.14403 Eigenvalues --- 0.14482 0.14888 0.15255 0.15607 0.15868 Eigenvalues --- 0.15989 0.15998 0.16033 0.16053 0.16180 Eigenvalues --- 0.18437 0.19921 0.20245 0.20813 0.22216 Eigenvalues --- 0.22402 0.22969 0.23144 0.23721 0.25336 Eigenvalues --- 0.27542 0.29000 0.30855 0.31399 0.31876 Eigenvalues --- 0.32091 0.33853 0.34187 0.34248 0.34434 Eigenvalues --- 0.34489 0.34590 0.35039 0.35109 0.35359 Eigenvalues --- 0.35403 0.35582 0.35680 0.35870 0.36071 Eigenvalues --- 0.36518 0.40945 0.42133 0.42631 0.43569 Eigenvalues --- 0.45091 0.45510 0.46068 0.46689 0.47913 Eigenvalues --- 0.50110 0.50551 0.892141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.44D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41393 0.41205 0.40746 0.40593 0.40558 D61 A38 A39 A51 A49 1 0.40405 0.00698 -0.00689 -0.00592 0.00517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.03293825D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37257 -0.37257 Iteration 1 RMS(Cart)= 0.00068110 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64556 -0.00000 -0.00011 0.00008 -0.00002 2.64553 R2 2.62309 -0.00001 -0.00000 -0.00003 -0.00004 2.62305 R3 2.04731 -0.00000 -0.00001 0.00002 0.00001 2.04732 R4 2.79821 0.00002 0.00024 -0.00016 0.00008 2.79829 R5 2.64508 0.00001 -0.00007 0.00007 0.00000 2.64509 R6 2.64631 -0.00001 -0.00008 0.00006 -0.00001 2.64629 R7 2.65245 0.00001 -0.00010 0.00009 -0.00001 2.65244 R8 2.62189 -0.00000 0.00004 -0.00004 -0.00000 2.62188 R9 2.04668 0.00000 -0.00004 0.00004 -0.00000 2.04668 R10 2.64159 0.00000 -0.00004 0.00004 0.00000 2.64159 R11 2.04572 -0.00000 -0.00001 -0.00001 -0.00001 2.04571 R12 2.64418 -0.00002 -0.00003 -0.00002 -0.00005 2.64413 R13 2.82604 0.00001 -0.00000 0.00005 0.00005 2.82609 R14 2.61417 0.00000 0.00005 -0.00002 0.00002 2.61419 R15 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04560 R16 2.04687 -0.00001 -0.00002 0.00000 -0.00002 2.04685 R17 2.29928 -0.00001 -0.00001 -0.00001 -0.00002 2.29926 R18 2.86570 -0.00000 0.00003 -0.00003 -0.00000 2.86569 R19 2.06567 0.00000 0.00002 -0.00001 0.00001 2.06568 R20 2.05563 0.00000 -0.00001 0.00001 0.00000 2.05563 R21 2.06567 -0.00000 0.00000 -0.00001 -0.00000 2.06567 R22 2.63832 0.00001 0.00004 -0.00000 0.00004 2.63837 R23 2.05004 -0.00001 -0.00002 -0.00000 -0.00002 2.05002 R24 2.63793 -0.00003 -0.00011 0.00001 -0.00009 2.63784 R25 2.84785 0.00002 0.00007 0.00002 0.00009 2.84795 R26 2.62357 0.00001 0.00009 -0.00003 0.00006 2.62363 R27 2.04994 0.00000 0.00001 -0.00000 0.00001 2.04995 R28 2.04743 -0.00001 -0.00004 0.00002 -0.00002 2.04741 R29 2.06288 -0.00000 -0.00001 0.00001 0.00000 2.06289 R30 2.06882 -0.00001 -0.00003 -0.00002 -0.00005 2.06877 R31 2.06258 0.00000 0.00002 -0.00002 0.00000 2.06258 A1 2.11364 0.00001 0.00003 0.00003 0.00007 2.11371 A2 2.08849 -0.00001 0.00000 -0.00005 -0.00005 2.08844 A3 2.08077 -0.00001 -0.00002 0.00001 -0.00001 2.08076 A4 2.11521 0.00005 0.00012 0.00003 0.00015 2.11536 A5 2.05180 -0.00001 0.00006 -0.00009 -0.00003 2.05177 A6 2.11614 -0.00003 -0.00018 0.00006 -0.00012 2.11602 A7 2.11335 -0.00002 0.00006 -0.00011 -0.00005 2.11331 A8 2.11383 0.00003 -0.00013 0.00020 0.00007 2.11390 A9 2.05599 -0.00001 0.00007 -0.00009 -0.00002 2.05597 A10 2.11351 0.00001 0.00000 0.00002 0.00002 2.11353 A11 2.08709 -0.00000 0.00010 -0.00011 -0.00000 2.08708 A12 2.08223 -0.00000 -0.00009 0.00008 -0.00001 2.08222 A13 2.10820 -0.00000 -0.00005 0.00003 -0.00002 2.10819 A14 2.07389 0.00000 0.00005 -0.00002 0.00003 2.07391 A15 2.10105 -0.00000 0.00000 -0.00001 -0.00001 2.10104 A16 2.06553 0.00000 0.00003 -0.00001 0.00001 2.06555 A17 2.14428 -0.00000 -0.00004 0.00002 -0.00002 2.14426 A18 2.07338 0.00000 0.00001 -0.00001 0.00000 2.07338 A19 2.10874 0.00000 0.00000 -0.00001 -0.00001 2.10874 A20 2.06538 0.00001 0.00004 0.00001 0.00005 2.06543 A21 2.10902 -0.00001 -0.00004 0.00000 -0.00004 2.10898 A22 2.11439 0.00000 -0.00005 0.00006 0.00001 2.11440 A23 2.08527 0.00001 0.00012 -0.00005 0.00007 2.08534 A24 2.08320 -0.00001 -0.00007 -0.00000 -0.00007 2.08312 A25 2.10666 0.00001 -0.00007 0.00008 0.00002 2.10668 A26 2.07631 -0.00000 0.00002 -0.00003 -0.00001 2.07630 A27 2.10021 -0.00000 0.00005 -0.00006 -0.00001 2.10020 A28 1.93653 0.00000 0.00006 -0.00002 0.00003 1.93657 A29 1.89701 -0.00000 -0.00003 0.00002 -0.00001 1.89699 A30 1.93663 0.00000 0.00003 -0.00003 0.00001 1.93664 A31 1.90935 -0.00000 -0.00004 -0.00001 -0.00004 1.90931 A32 1.87483 -0.00000 -0.00004 0.00002 -0.00001 1.87481 A33 1.90926 0.00000 0.00002 0.00001 0.00003 1.90929 A34 2.11701 -0.00001 -0.00006 0.00001 -0.00005 2.11696 A35 2.08105 0.00000 0.00004 -0.00002 0.00002 2.08108 A36 2.08511 0.00000 0.00002 0.00001 0.00003 2.08514 A37 2.05326 0.00000 0.00001 -0.00000 0.00001 2.05327 A38 2.11436 0.00000 -0.00004 -0.00000 -0.00004 2.11432 A39 2.11542 -0.00000 0.00002 0.00001 0.00003 2.11545 A40 2.11683 0.00000 0.00003 -0.00001 0.00002 2.11686 A41 2.08509 -0.00000 0.00001 -0.00001 0.00000 2.08510 A42 2.08120 -0.00000 -0.00005 0.00002 -0.00003 2.08118 A43 2.11380 -0.00000 -0.00008 0.00006 -0.00002 2.11378 A44 2.08831 0.00001 0.00024 -0.00012 0.00011 2.08842 A45 2.08059 -0.00001 -0.00014 0.00006 -0.00009 2.08050 A46 1.94478 -0.00001 -0.00010 0.00003 -0.00007 1.94471 A47 1.93726 -0.00001 0.00002 -0.00007 -0.00005 1.93722 A48 1.94442 -0.00000 -0.00004 -0.00000 -0.00004 1.94438 A49 1.87313 0.00001 0.00012 -0.00002 0.00010 1.87323 A50 1.88722 -0.00000 -0.00009 0.00003 -0.00005 1.88717 A51 1.87381 0.00001 0.00009 0.00003 0.00012 1.87393 D1 -3.13900 -0.00005 -0.00003 0.00015 0.00013 -3.13887 D2 -0.00615 0.00004 -0.00025 0.00007 -0.00018 -0.00633 D3 0.02861 -0.00007 -0.00050 0.00038 -0.00013 0.02848 D4 -3.12173 0.00003 -0.00073 0.00029 -0.00044 -3.12216 D5 0.00364 -0.00002 0.00004 0.00001 0.00005 0.00369 D6 -3.13323 -0.00001 0.00002 0.00000 0.00002 -3.13320 D7 3.11933 -0.00001 0.00052 -0.00022 0.00030 3.11963 D8 -0.01753 -0.00000 0.00050 -0.00022 0.00028 -0.01726 D9 -2.51327 0.00028 -0.00000 0.00000 -0.00000 -2.51327 D10 0.63271 0.00017 -0.00016 0.00005 -0.00011 0.63260 D11 0.63739 0.00018 0.00024 0.00009 0.00032 0.63771 D12 -2.49982 0.00007 0.00008 0.00013 0.00021 -2.49960 D13 0.00185 -0.00004 0.00044 -0.00027 0.00017 0.00202 D14 -3.10594 -0.00004 -0.00005 0.00012 0.00006 -3.10587 D15 3.13470 0.00005 0.00021 -0.00035 -0.00015 3.13455 D16 0.02691 0.00006 -0.00028 0.00003 -0.00025 0.02666 D17 -3.13957 -0.00006 0.00008 0.00009 0.00016 -3.13940 D18 0.03087 -0.00007 -0.00035 0.00038 0.00003 0.03090 D19 -0.00222 0.00006 0.00023 0.00004 0.00027 -0.00195 D20 -3.11497 0.00005 -0.00020 0.00033 0.00014 -3.11483 D21 3.13967 0.00006 -0.00022 0.00005 -0.00017 3.13949 D22 0.02593 0.00006 -0.00029 -0.00010 -0.00039 0.02554 D23 0.00233 -0.00005 -0.00037 0.00009 -0.00028 0.00205 D24 -3.11141 -0.00005 -0.00044 -0.00006 -0.00050 -3.11191 D25 0.00062 -0.00002 -0.00002 -0.00003 -0.00005 0.00057 D26 -3.13111 -0.00002 -0.00026 0.00019 -0.00007 -3.13118 D27 3.11345 -0.00001 0.00040 -0.00032 0.00008 3.11353 D28 -0.01828 -0.00001 0.00017 -0.00010 0.00007 -0.01822 D29 0.00092 -0.00001 -0.00004 -0.00012 -0.00016 0.00076 D30 -3.14143 -0.00000 -0.00015 0.00002 -0.00013 -3.14156 D31 3.13250 -0.00002 0.00020 -0.00034 -0.00014 3.13236 D32 -0.00985 -0.00001 0.00009 -0.00020 -0.00011 -0.00997 D33 -0.00082 0.00001 -0.00010 0.00025 0.00015 -0.00067 D34 3.13069 0.00002 0.00008 0.00011 0.00019 3.13089 D35 3.14151 0.00000 0.00000 0.00012 0.00012 -3.14156 D36 -0.01016 0.00001 0.00019 -0.00002 0.00016 -0.01000 D37 -3.13963 -0.00001 0.00022 -0.00019 0.00003 -3.13961 D38 0.00194 -0.00001 0.00025 -0.00024 0.00001 0.00195 D39 0.00119 0.00001 0.00011 -0.00005 0.00006 0.00125 D40 -3.14042 0.00001 0.00015 -0.00011 0.00004 -3.14038 D41 -0.00083 0.00002 0.00032 -0.00024 0.00007 -0.00076 D42 3.11294 0.00002 0.00039 -0.00010 0.00029 3.11323 D43 -3.13209 0.00001 0.00012 -0.00009 0.00003 -3.13206 D44 -0.01832 0.00001 0.00020 0.00005 0.00025 -0.01808 D45 1.04036 0.00000 -0.00017 0.00013 -0.00005 1.04031 D46 3.14054 -0.00000 -0.00021 0.00012 -0.00009 3.14045 D47 -1.04252 0.00000 -0.00019 0.00013 -0.00006 -1.04257 D48 -2.10125 0.00000 -0.00014 0.00007 -0.00007 -2.10131 D49 -0.00107 -0.00000 -0.00017 0.00006 -0.00011 -0.00117 D50 2.09906 0.00000 -0.00015 0.00008 -0.00008 2.09898 D51 0.00326 -0.00001 -0.00000 0.00011 0.00011 0.00336 D52 -3.11984 -0.00000 0.00002 -0.00010 -0.00008 -3.11991 D53 3.14011 -0.00001 0.00002 0.00011 0.00013 3.14024 D54 0.01702 -0.00001 0.00004 -0.00009 -0.00005 0.01697 D55 -0.00757 0.00001 0.00018 -0.00031 -0.00012 -0.00769 D56 3.12259 0.00001 0.00003 -0.00011 -0.00008 3.12251 D57 3.11551 0.00000 0.00016 -0.00010 0.00006 3.11557 D58 -0.03752 0.00001 0.00001 0.00009 0.00010 -0.03742 D59 -0.55517 -0.00001 -0.00187 -0.00034 -0.00220 -0.55738 D60 1.53143 -0.00000 -0.00177 -0.00039 -0.00216 1.52927 D61 -2.66453 0.00000 -0.00167 -0.00039 -0.00206 -2.66659 D62 2.60558 -0.00000 -0.00185 -0.00055 -0.00239 2.60319 D63 -1.59100 0.00000 -0.00175 -0.00060 -0.00235 -1.59335 D64 0.49622 0.00001 -0.00165 -0.00060 -0.00225 0.49397 D65 0.00510 0.00002 -0.00041 0.00040 -0.00001 0.00508 D66 3.11303 0.00002 0.00008 0.00001 0.00009 3.11312 D67 -3.12509 0.00001 -0.00026 0.00020 -0.00006 -3.12514 D68 -0.01715 0.00001 0.00024 -0.00019 0.00005 -0.01710 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004421 0.001800 NO RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-3.511486D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931186 -1.080140 1.487548 2 6 0 0.044079 -0.090400 1.316810 3 6 0 1.353634 -0.177448 2.002545 4 6 0 1.999647 0.971290 2.475906 5 6 0 3.227860 0.890298 3.116157 6 6 0 3.855854 -0.344061 3.305957 7 6 0 3.215440 -1.494899 2.833468 8 6 0 1.990885 -1.413148 2.195112 9 1 0 1.528771 -2.316142 1.815292 10 1 0 3.706553 -2.449638 2.971517 11 6 0 5.178606 -0.484876 3.989352 12 8 0 5.690926 -1.579244 4.131753 13 6 0 5.875288 0.759745 4.504331 14 1 0 5.254498 1.279819 5.238519 15 1 0 6.814557 0.466742 4.968244 16 1 0 6.075818 1.460876 3.690033 17 1 0 3.689877 1.800720 3.476117 18 1 0 1.522370 1.937166 2.364992 19 6 0 -2.156876 -0.998199 0.841271 20 6 0 -2.460548 0.069998 -0.004907 21 6 0 -1.485551 1.053030 -0.182443 22 6 0 -0.259995 0.978354 0.465626 23 1 0 0.482339 1.746047 0.282765 24 1 0 -1.683411 1.886921 -0.847450 25 6 0 -3.802660 0.169858 -0.683151 26 1 0 -4.211615 -0.817599 -0.905291 27 1 0 -4.526907 0.686802 -0.045417 28 1 0 -3.735628 0.727971 -1.618741 29 1 0 -2.893558 -1.778240 1.001513 30 1 0 -0.738759 -1.913283 2.152819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399957 0.000000 3 C 2.510074 1.480791 0.000000 4 C 3.711468 2.508970 1.400358 0.000000 5 C 4.881870 3.786275 2.427537 1.387440 0.000000 6 C 5.173410 4.307049 2.826260 2.421702 1.397871 7 C 4.379273 3.785550 2.427433 2.772741 2.401922 8 C 3.024903 2.512196 1.403612 2.400931 2.772056 9 H 2.772454 2.721528 2.154007 3.386052 3.854920 10 H 5.058291 4.660233 3.411449 3.855115 3.377165 11 C 6.628945 5.801849 4.321149 3.810081 2.541452 12 O 7.147957 6.482857 5.030970 4.782531 3.632736 13 C 7.669045 6.699704 5.251916 4.379482 2.992148 14 H 7.609328 6.663765 5.273699 4.280336 2.960305 15 H 8.631606 7.712506 6.247563 5.445152 4.058820 16 H 7.772117 6.664871 5.275485 4.281235 2.960702 17 H 5.797239 4.640127 3.397440 2.131960 1.082543 18 H 3.986725 2.719384 2.152076 1.083056 2.137493 19 C 1.388058 2.427847 3.787594 4.881352 6.143037 20 C 2.426765 2.836516 4.317299 5.182672 6.540024 21 C 2.765250 2.427954 3.788036 4.384074 5.755301 22 C 2.394206 1.399719 2.510338 3.024443 4.381575 23 H 3.381847 2.152640 2.723350 2.777110 4.037116 24 H 3.849872 3.402653 4.648412 5.044600 6.389368 25 C 3.810485 4.343384 5.824170 6.654976 8.023839 26 H 4.068884 4.855665 6.311679 7.294682 8.627557 27 H 4.289671 4.832559 6.286639 7.002421 8.376955 28 H 4.558859 4.855243 6.311425 7.051150 8.422338 29 H 2.138803 3.402635 4.647928 5.803206 7.004610 30 H 1.083393 2.152824 2.722832 3.990491 4.951985 6 7 8 9 10 6 C 0.000000 7 C 1.399215 0.000000 8 C 2.419717 1.383371 0.000000 9 H 3.395070 2.134473 1.083149 0.000000 10 H 2.137193 1.082486 2.149566 2.469294 0.000000 11 C 1.495503 2.492034 3.773930 4.626162 2.657672 12 O 2.361166 2.796550 4.179530 4.820015 2.457940 13 C 2.594726 3.866522 5.014234 5.965252 4.165702 14 H 2.885826 4.200130 5.212060 6.207291 4.630797 15 H 3.489202 4.621574 5.872994 6.754635 4.706579 16 H 2.886790 4.201436 5.213586 6.201303 4.628369 17 H 2.157913 3.391045 3.854412 4.937334 4.280238 18 H 3.396257 3.855518 3.387177 4.288687 4.937872 19 C 6.531117 5.751290 4.382806 4.033569 6.405031 20 C 7.143542 6.536215 5.182187 4.992138 7.296629 21 C 6.530804 6.138972 4.880616 4.942509 7.012424 22 C 5.172666 4.878760 3.711720 3.984343 5.810691 23 H 4.988872 4.947692 3.989147 4.465987 5.935379 24 H 7.274031 6.998900 5.800698 5.922335 7.902023 25 C 8.650430 8.024447 6.659991 6.391132 8.752522 26 H 9.112787 8.342553 6.959754 6.526808 8.966079 27 H 9.086532 8.543520 7.204955 7.010787 9.312841 28 H 9.112217 8.548723 7.205749 6.983774 9.303426 29 H 7.274743 6.384058 5.041404 4.528638 6.920488 30 H 4.990256 4.034107 2.775407 2.327641 4.551784 11 12 13 14 15 11 C 0.000000 12 O 1.216714 0.000000 13 C 1.516460 2.375642 0.000000 14 H 2.163406 3.096715 1.093111 0.000000 15 H 2.130761 2.479582 1.087792 1.779868 0.000000 16 H 2.163453 3.096060 1.093105 1.762146 1.779848 17 H 2.775549 3.982237 2.629995 2.413594 3.710737 18 H 4.676846 5.732665 4.991091 4.755843 6.078348 19 C 7.998950 8.529530 9.001335 8.913676 9.983215 20 C 8.638209 9.288621 9.502375 9.406333 10.531724 21 C 8.011243 8.777413 8.731198 8.652544 9.785965 22 C 6.643498 7.442799 7.348512 7.299385 8.401464 23 H 6.385196 7.280223 6.919416 6.895678 7.980434 24 H 8.723953 9.549221 9.329846 9.248901 10.394935 25 C 10.145152 10.787532 10.996392 10.877973 12.031281 26 H 10.594549 11.136078 11.554118 11.478364 12.558838 27 H 10.575876 11.268887 11.353906 11.133172 12.402178 28 H 10.601192 11.280574 11.395733 11.320288 12.440379 29 H 8.704010 9.139549 9.777718 9.679605 10.724849 30 H 6.358334 6.735623 7.511345 7.458993 8.404982 16 17 18 19 20 16 H 0.000000 17 H 2.419497 0.000000 18 H 4.766180 2.439529 0.000000 19 C 9.052057 6.997205 4.947215 0.000000 20 C 9.405140 7.276032 4.996636 1.396165 0.000000 21 C 8.505099 6.381940 4.039642 2.388767 1.395883 22 C 7.125458 5.033967 2.775560 2.765146 2.426715 23 H 6.555746 4.526454 2.335350 3.848151 3.398894 24 H 8.998661 6.897310 4.538649 3.376368 2.148262 25 C 10.880064 8.723379 6.385178 2.529195 1.507068 26 H 11.495204 9.406694 7.152765 2.702785 2.159804 27 H 11.268121 9.008748 6.630779 3.040146 2.156833 28 H 11.179656 9.068985 6.706625 3.394669 2.159449 29 H 9.908063 7.891402 5.929901 1.084823 2.148571 30 H 7.757992 5.929397 4.470311 2.137427 3.399079 21 22 23 24 25 21 C 0.000000 22 C 1.388365 0.000000 23 H 2.137588 1.083443 0.000000 24 H 1.084784 2.139106 2.446979 0.000000 25 C 2.529762 3.811015 4.666753 2.732492 0.000000 26 H 3.384255 4.551940 5.478773 3.702645 1.091632 27 H 3.066390 4.307285 5.130521 3.188888 1.094746 28 H 2.689138 4.060456 4.737452 2.479848 1.091472 29 H 3.376436 3.849889 4.932938 4.279780 2.731235 30 H 3.848397 3.381924 4.287060 4.933106 4.665801 26 27 28 29 30 26 H 0.000000 27 H 1.761253 0.000000 28 H 1.767586 1.761580 0.000000 29 H 2.509184 3.136929 3.722352 0.000000 30 H 4.755343 5.093403 5.493825 2.446814 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2345173 0.2020566 0.1885958 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4418711856 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.38D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000078 -0.000065 0.000101 Rot= 1.000000 0.000012 -0.000008 0.000005 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) = -655.459111824 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0043 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 -0.000122407 0.000150284 0.000234139 2 6 0.000103182 -0.000241553 -0.000209768 3 6 0.000150762 0.000120188 -0.000296211 4 6 -0.000138225 -0.000030267 0.000269999 5 6 -0.000001448 0.000001674 -0.000002002 6 6 0.000000151 -0.000003865 0.000001904 7 6 0.000002256 0.000005622 0.000001078 8 6 0.000004386 -0.000005996 0.000003008 9 1 0.000002594 0.000001340 0.000002416 10 1 -0.000002010 -0.000001610 0.000000517 11 6 0.000000437 -0.000000735 0.000000728 12 8 -0.000001605 0.000000662 -0.000000010 13 6 -0.000002181 -0.000000405 0.000000720 14 1 0.000000004 -0.000000108 0.000000117 15 1 0.000000196 0.000000361 0.000000607 16 1 0.000000412 -0.000000297 0.000000448 17 1 -0.000000722 0.000000157 -0.000000015 18 1 -0.000003245 0.000001215 0.000000017 19 6 -0.000000695 0.000001532 0.000000550 20 6 0.000002186 0.000000434 -0.000000425 21 6 0.000000075 -0.000000952 0.000000503 22 6 0.000001162 0.000002611 -0.000002603 23 1 0.000003646 -0.000001183 -0.000000295 24 1 0.000000377 -0.000000082 -0.000000177 25 6 0.000000308 0.000002964 -0.000001053 26 1 -0.000000887 -0.000000808 -0.000000906 27 1 0.000001025 -0.000001177 -0.000000913 28 1 0.000001082 -0.000001201 0.000000043 29 1 0.000000713 -0.000000277 -0.000000052 30 1 -0.000001528 0.000001473 -0.000002363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296211 RMS 0.000068594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283447 RMS 0.000036266 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 19 out of 31 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= -3.96D-08 DEPred=-3.51D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.66D-03 DXMaxT set to 1.22D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00004 0.00137 0.00421 0.01424 0.01593 Eigenvalues --- 0.01642 0.01746 0.01791 0.01939 0.02092 Eigenvalues --- 0.02144 0.02162 0.02193 0.02225 0.02267 Eigenvalues --- 0.02311 0.02428 0.02507 0.02621 0.02669 Eigenvalues --- 0.02730 0.03560 0.06594 0.06768 0.07019 Eigenvalues --- 0.07136 0.12472 0.12789 0.13694 0.14407 Eigenvalues --- 0.14554 0.14893 0.15270 0.15490 0.15873 Eigenvalues --- 0.15989 0.16011 0.16033 0.16073 0.16203 Eigenvalues --- 0.18456 0.19931 0.20312 0.20797 0.22206 Eigenvalues --- 0.22244 0.22974 0.23147 0.23731 0.25212 Eigenvalues --- 0.27536 0.28599 0.30766 0.31546 0.31849 Eigenvalues --- 0.32065 0.33895 0.34192 0.34273 0.34435 Eigenvalues --- 0.34505 0.34589 0.34909 0.35107 0.35361 Eigenvalues --- 0.35410 0.35582 0.35679 0.35870 0.36072 Eigenvalues --- 0.36572 0.39771 0.42125 0.42594 0.43278 Eigenvalues --- 0.44803 0.45497 0.46101 0.46713 0.47917 Eigenvalues --- 0.49762 0.50504 0.892011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.43D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41394 0.41206 0.40745 0.40591 0.40558 D61 A38 A39 A51 A49 1 0.40403 0.00699 -0.00690 -0.00596 0.00517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.43754844D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35558 -0.36722 0.01164 Iteration 1 RMS(Cart)= 0.00023067 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64553 0.00001 -0.00001 0.00002 0.00001 2.64555 R2 2.62305 -0.00000 -0.00001 0.00000 -0.00001 2.62304 R3 2.04732 -0.00000 0.00000 -0.00001 -0.00000 2.04731 R4 2.79829 -0.00000 0.00002 -0.00003 -0.00001 2.79828 R5 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R6 2.64629 0.00000 -0.00000 0.00001 0.00001 2.64630 R7 2.65244 0.00001 0.00000 0.00001 0.00001 2.65245 R8 2.62188 -0.00000 -0.00000 -0.00001 -0.00001 2.62187 R9 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R10 2.64159 0.00000 0.00000 0.00000 0.00001 2.64160 R11 2.04571 -0.00000 -0.00000 0.00000 -0.00000 2.04571 R12 2.64413 -0.00000 -0.00002 0.00000 -0.00001 2.64412 R13 2.82609 -0.00000 0.00002 -0.00002 -0.00000 2.82609 R14 2.61419 0.00000 0.00001 -0.00000 0.00000 2.61420 R15 2.04560 0.00000 -0.00000 0.00000 0.00000 2.04560 R16 2.04685 -0.00000 -0.00001 0.00000 -0.00001 2.04685 R17 2.29926 -0.00000 -0.00001 0.00000 -0.00000 2.29925 R18 2.86569 -0.00000 -0.00000 0.00000 -0.00000 2.86569 R19 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R20 2.05563 0.00000 0.00000 -0.00000 0.00000 2.05563 R21 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R22 2.63837 -0.00000 0.00001 -0.00001 0.00001 2.63838 R23 2.05002 -0.00000 -0.00001 0.00001 -0.00000 2.05002 R24 2.63784 -0.00000 -0.00003 0.00002 -0.00001 2.63782 R25 2.84795 -0.00000 0.00003 -0.00002 0.00001 2.84795 R26 2.62363 -0.00000 0.00002 -0.00001 0.00001 2.62364 R27 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R28 2.04741 0.00000 -0.00001 0.00001 -0.00000 2.04741 R29 2.06289 0.00000 0.00000 0.00001 0.00001 2.06289 R30 2.06877 -0.00000 -0.00002 0.00001 -0.00001 2.06876 R31 2.06258 -0.00000 -0.00000 -0.00001 -0.00001 2.06258 A1 2.11371 -0.00000 0.00002 -0.00001 0.00001 2.11372 A2 2.08844 0.00000 -0.00002 0.00002 -0.00000 2.08844 A3 2.08076 -0.00000 -0.00000 -0.00000 -0.00001 2.08075 A4 2.11536 0.00002 0.00005 0.00001 0.00006 2.11541 A5 2.05177 -0.00000 -0.00001 0.00000 -0.00001 2.05176 A6 2.11602 -0.00002 -0.00004 -0.00001 -0.00005 2.11598 A7 2.11331 -0.00001 -0.00002 -0.00002 -0.00003 2.11327 A8 2.11390 0.00002 0.00003 0.00002 0.00005 2.11395 A9 2.05597 -0.00000 -0.00001 -0.00000 -0.00001 2.05596 A10 2.11353 0.00000 0.00001 0.00001 0.00001 2.11354 A11 2.08708 -0.00000 -0.00000 -0.00001 -0.00002 2.08707 A12 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A13 2.10819 -0.00000 -0.00000 -0.00000 -0.00000 2.10818 A14 2.07391 -0.00000 0.00001 -0.00000 0.00000 2.07391 A15 2.10104 0.00000 -0.00000 0.00001 0.00000 2.10105 A16 2.06555 -0.00000 0.00000 -0.00001 -0.00000 2.06554 A17 2.14426 0.00000 -0.00000 0.00001 0.00000 2.14426 A18 2.07338 0.00000 0.00000 0.00000 0.00000 2.07338 A19 2.10874 0.00000 -0.00000 0.00001 0.00001 2.10875 A20 2.06543 0.00000 0.00002 -0.00000 0.00001 2.06544 A21 2.10898 -0.00000 -0.00001 -0.00001 -0.00002 2.10895 A22 2.11440 -0.00000 0.00001 -0.00001 -0.00000 2.11439 A23 2.08534 0.00000 0.00002 -0.00001 0.00001 2.08535 A24 2.08312 -0.00000 -0.00002 0.00001 -0.00001 2.08311 A25 2.10668 -0.00000 0.00001 -0.00001 -0.00001 2.10668 A26 2.07630 -0.00000 -0.00000 0.00000 -0.00000 2.07630 A27 2.10020 0.00000 -0.00000 0.00001 0.00001 2.10021 A28 1.93657 0.00000 0.00001 -0.00000 0.00001 1.93657 A29 1.89699 0.00000 -0.00000 0.00001 0.00000 1.89700 A30 1.93664 0.00000 0.00000 -0.00000 -0.00000 1.93664 A31 1.90931 -0.00000 -0.00001 0.00001 -0.00000 1.90931 A32 1.87481 0.00000 -0.00000 0.00000 -0.00000 1.87481 A33 1.90929 -0.00000 0.00001 -0.00001 -0.00000 1.90928 A34 2.11696 -0.00000 -0.00002 0.00001 -0.00000 2.11696 A35 2.08108 -0.00000 0.00001 -0.00001 -0.00000 2.08107 A36 2.08514 0.00000 0.00001 0.00000 0.00001 2.08515 A37 2.05327 0.00000 0.00000 -0.00000 0.00000 2.05327 A38 2.11432 -0.00000 -0.00001 -0.00001 -0.00002 2.11430 A39 2.11545 -0.00000 0.00001 0.00001 0.00002 2.11547 A40 2.11686 0.00000 0.00001 -0.00000 0.00000 2.11686 A41 2.08510 -0.00000 0.00000 -0.00000 -0.00000 2.08510 A42 2.08118 -0.00000 -0.00001 0.00001 -0.00000 2.08117 A43 2.11378 -0.00000 -0.00001 0.00000 -0.00000 2.11378 A44 2.08842 -0.00000 0.00003 -0.00004 -0.00000 2.08842 A45 2.08050 0.00000 -0.00003 0.00003 0.00001 2.08051 A46 1.94471 0.00000 -0.00002 0.00002 -0.00000 1.94471 A47 1.93722 -0.00000 -0.00002 0.00001 -0.00001 1.93721 A48 1.94438 -0.00000 -0.00001 0.00000 -0.00001 1.94438 A49 1.87323 -0.00000 0.00003 -0.00004 -0.00000 1.87323 A50 1.88717 -0.00000 -0.00002 0.00001 -0.00000 1.88716 A51 1.87393 0.00000 0.00004 -0.00001 0.00003 1.87396 D1 -3.13887 -0.00006 0.00005 -0.00003 0.00002 -3.13885 D2 -0.00633 0.00005 -0.00006 0.00002 -0.00004 -0.00637 D3 0.02848 -0.00006 -0.00003 0.00004 0.00001 0.02849 D4 -3.12216 0.00004 -0.00013 0.00008 -0.00005 -3.12222 D5 0.00369 -0.00002 0.00002 0.00000 0.00002 0.00371 D6 -3.13320 -0.00001 0.00001 -0.00001 0.00000 -3.13320 D7 3.11963 -0.00001 0.00009 -0.00006 0.00003 3.11967 D8 -0.01726 -0.00001 0.00008 -0.00007 0.00001 -0.01725 D9 -2.51327 0.00028 -0.00000 0.00000 -0.00000 -2.51327 D10 0.63260 0.00017 -0.00003 0.00000 -0.00003 0.63257 D11 0.63771 0.00017 0.00011 -0.00004 0.00006 0.63777 D12 -2.49960 0.00006 0.00007 -0.00004 0.00003 -2.49957 D13 0.00202 -0.00005 0.00005 0.00000 0.00005 0.00207 D14 -3.10587 -0.00004 0.00002 0.00003 0.00006 -3.10581 D15 3.13455 0.00006 -0.00006 0.00004 -0.00001 3.13454 D16 0.02666 0.00006 -0.00008 0.00008 -0.00000 0.02666 D17 -3.13940 -0.00006 0.00006 -0.00004 0.00002 -3.13939 D18 0.03090 -0.00006 0.00002 0.00001 0.00003 0.03093 D19 -0.00195 0.00005 0.00009 -0.00004 0.00004 -0.00191 D20 -3.11483 0.00004 0.00005 0.00001 0.00006 -3.11477 D21 3.13949 0.00006 -0.00006 0.00004 -0.00001 3.13948 D22 0.02554 0.00006 -0.00013 0.00011 -0.00002 0.02552 D23 0.00205 -0.00005 -0.00009 0.00005 -0.00004 0.00200 D24 -3.11191 -0.00004 -0.00016 0.00012 -0.00005 -3.11196 D25 0.00057 -0.00002 -0.00002 -0.00000 -0.00002 0.00055 D26 -3.13118 -0.00001 -0.00002 0.00002 0.00000 -3.13118 D27 3.11353 -0.00002 0.00002 -0.00006 -0.00004 3.11349 D28 -0.01822 -0.00001 0.00002 -0.00004 -0.00002 -0.01823 D29 0.00076 -0.00001 -0.00006 0.00005 -0.00000 0.00076 D30 -3.14156 0.00000 -0.00004 0.00003 -0.00002 -3.14158 D31 3.13236 -0.00002 -0.00006 0.00003 -0.00003 3.13233 D32 -0.00997 -0.00001 -0.00004 0.00000 -0.00004 -0.01001 D33 -0.00067 0.00001 0.00006 -0.00005 0.00001 -0.00067 D34 3.13089 0.00002 0.00007 -0.00004 0.00002 3.13091 D35 -3.14156 -0.00000 0.00004 -0.00003 0.00002 -3.14154 D36 -0.01000 0.00001 0.00005 -0.00002 0.00003 -0.00997 D37 -3.13961 -0.00000 0.00000 0.00004 0.00004 -3.13957 D38 0.00195 -0.00000 -0.00000 0.00004 0.00004 0.00199 D39 0.00125 0.00001 0.00002 0.00001 0.00003 0.00128 D40 -3.14038 0.00000 0.00001 0.00002 0.00003 -3.14036 D41 -0.00076 0.00002 0.00002 0.00000 0.00002 -0.00074 D42 3.11323 0.00001 0.00009 -0.00007 0.00002 3.11325 D43 -3.13206 0.00001 0.00001 -0.00001 0.00000 -3.13206 D44 -0.01808 0.00001 0.00008 -0.00008 0.00001 -0.01807 D45 1.04031 -0.00000 -0.00001 -0.00002 -0.00003 1.04029 D46 3.14045 0.00000 -0.00003 -0.00000 -0.00003 3.14043 D47 -1.04257 -0.00000 -0.00001 -0.00002 -0.00003 -1.04260 D48 -2.10131 -0.00000 -0.00002 -0.00001 -0.00003 -2.10135 D49 -0.00117 0.00000 -0.00003 0.00000 -0.00003 -0.00120 D50 2.09898 -0.00000 -0.00002 -0.00001 -0.00003 2.09895 D51 0.00336 -0.00001 0.00004 -0.00004 -0.00000 0.00336 D52 -3.11991 -0.00000 -0.00003 0.00002 -0.00001 -3.11992 D53 3.14024 -0.00001 0.00005 -0.00003 0.00002 3.14026 D54 0.01697 -0.00001 -0.00002 0.00003 0.00001 0.01698 D55 -0.00769 0.00001 -0.00005 0.00006 0.00001 -0.00769 D56 3.12251 0.00001 -0.00003 0.00002 -0.00001 3.12250 D57 3.11557 0.00000 0.00002 0.00000 0.00002 3.11559 D58 -0.03742 0.00001 0.00004 -0.00004 -0.00000 -0.03742 D59 -0.55738 -0.00000 -0.00073 -0.00008 -0.00081 -0.55818 D60 1.52927 -0.00000 -0.00071 -0.00011 -0.00082 1.52845 D61 -2.66659 -0.00000 -0.00068 -0.00011 -0.00079 -2.66739 D62 2.60319 0.00000 -0.00079 -0.00002 -0.00082 2.60237 D63 -1.59335 0.00000 -0.00078 -0.00005 -0.00083 -1.59418 D64 0.49397 0.00000 -0.00075 -0.00005 -0.00080 0.49317 D65 0.00508 0.00002 0.00001 -0.00004 -0.00003 0.00505 D66 3.11312 0.00001 0.00003 -0.00007 -0.00004 3.11308 D67 -3.12514 0.00001 -0.00001 -0.00000 -0.00001 -3.12516 D68 -0.01710 0.00001 0.00001 -0.00003 -0.00002 -0.01713 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001433 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.014866D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3881 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4808 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4004 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4036 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3874 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3979 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3992 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4955 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3834 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2167 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3962 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3959 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5071 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3884 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0834 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.1065 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.6587 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.2185 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2011 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.5576 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.2392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0836 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.1174 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.7986 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0963 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.5811 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.3025 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7902 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.8264 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3809 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.347 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.8571 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.7958 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.8217 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3403 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.8354 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.146 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.4811 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.3542 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7039 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9632 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3328 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9571 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6897 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9612 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3953 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4189 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.394 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2929 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2369 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4696 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.6435 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1414 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.2066 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.287 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4673 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2426 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.1105 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.6577 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.204 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4238 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9943 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.405 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3282 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1267 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3685 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.844 -DE/DX = -0.0001 ! ! D2 D(19,1,2,22) -0.3628 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 1.6319 -DE/DX = -0.0001 ! ! D4 D(30,1,2,22) -178.8869 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) 0.2113 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) -179.5193 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) 178.7417 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -0.9889 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -144.0 -DE/DX = 0.0003 ! ! D10 D(1,2,3,8) 36.2453 -DE/DX = 0.0002 ! ! D11 D(22,2,3,4) 36.538 -DE/DX = 0.0002 ! ! D12 D(22,2,3,8) -143.2168 -DE/DX = 0.0001 ! ! D13 D(1,2,22,21) 0.1157 -DE/DX = 0.0 ! ! D14 D(1,2,22,23) -177.9534 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) 179.5967 -DE/DX = 0.0001 ! ! D16 D(3,2,22,23) 1.5276 -DE/DX = 0.0001 ! ! D17 D(2,3,4,5) -179.8744 -DE/DX = -0.0001 ! ! D18 D(2,3,4,18) 1.7705 -DE/DX = -0.0001 ! ! D19 D(8,3,4,5) -0.1117 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) -178.4668 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 179.8798 -DE/DX = 0.0001 ! ! D22 D(2,3,8,9) 1.4634 -DE/DX = 0.0001 ! ! D23 D(4,3,8,7) 0.1172 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -178.2992 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0327 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) -179.4033 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) 178.3923 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) -1.0437 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0438 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -179.9983 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.471 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) -0.5711 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0384 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.3865 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) -179.998 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.5731 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.8863 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.1117 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.0714 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.9306 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.0435 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 178.3749 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.454 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -1.0357 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.6056 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9348 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.7351 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3964 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0672 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.2629 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.1927 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.7578 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) 179.9227 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 0.9723 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.4408 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 178.9065 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.5089 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -2.1438 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -31.9353 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 87.6208 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.7846 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.1518 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -91.2921 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 28.3024 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.2912 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 178.3689 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.0575 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.9799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03860977 RMS(Int)= 0.01315148 Iteration 2 RMS(Cart)= 0.00189152 RMS(Int)= 0.01313601 Iteration 3 RMS(Cart)= 0.00001833 RMS(Int)= 0.01313601 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.01313601 Iteration 1 RMS(Cart)= 0.02377837 RMS(Int)= 0.00775147 Iteration 2 RMS(Cart)= 0.01400476 RMS(Int)= 0.00863758 Iteration 3 RMS(Cart)= 0.00825120 RMS(Int)= 0.00983925 Iteration 4 RMS(Cart)= 0.00486325 RMS(Int)= 0.01070774 Iteration 5 RMS(Cart)= 0.00286712 RMS(Int)= 0.01126204 Iteration 6 RMS(Cart)= 0.00169056 RMS(Int)= 0.01160135 Iteration 7 RMS(Cart)= 0.00099692 RMS(Int)= 0.01180537 Iteration 8 RMS(Cart)= 0.00058791 RMS(Int)= 0.01192699 Iteration 9 RMS(Cart)= 0.00034672 RMS(Int)= 0.01199915 Iteration 10 RMS(Cart)= 0.00020448 RMS(Int)= 0.01204185 Iteration 11 RMS(Cart)= 0.00012060 RMS(Int)= 0.01206709 Iteration 12 RMS(Cart)= 0.00007112 RMS(Int)= 0.01208199 Iteration 13 RMS(Cart)= 0.00004195 RMS(Int)= 0.01209078 Iteration 14 RMS(Cart)= 0.00002474 RMS(Int)= 0.01209597 Iteration 15 RMS(Cart)= 0.00001459 RMS(Int)= 0.01209903 Iteration 16 RMS(Cart)= 0.00000861 RMS(Int)= 0.01210084 Iteration 17 RMS(Cart)= 0.00000508 RMS(Int)= 0.01210190 Iteration 18 RMS(Cart)= 0.00000299 RMS(Int)= 0.01210253 Iteration 19 RMS(Cart)= 0.00000177 RMS(Int)= 0.01210290 Iteration 20 RMS(Cart)= 0.00000104 RMS(Int)= 0.01210312 Iteration 21 RMS(Cart)= 0.00000061 RMS(Int)= 0.01210325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922807 -1.042603 1.514017 2 6 0 0.091625 -0.121015 1.224190 3 6 0 1.408026 -0.192109 1.898578 4 6 0 1.996407 0.949547 2.458204 5 6 0 3.207254 0.876519 3.131715 6 6 0 3.867205 -0.345785 3.286414 7 6 0 3.272586 -1.493609 2.751166 8 6 0 2.065226 -1.419376 2.079873 9 1 0 1.634707 -2.320732 1.660773 10 1 0 3.783026 -2.440620 2.871450 11 6 0 5.172612 -0.478109 4.004098 12 8 0 5.712139 -1.562857 4.117120 13 6 0 5.817128 0.762953 4.591229 14 1 0 5.159763 1.234286 5.326717 15 1 0 6.750326 0.477099 5.071595 16 1 0 6.021414 1.503028 3.812968 17 1 0 3.627898 1.782577 3.549409 18 1 0 1.488727 1.903488 2.384108 19 6 0 -2.172042 -0.947635 0.916259 20 6 0 -2.468622 0.077064 0.015678 21 6 0 -1.464529 1.006703 -0.261058 22 6 0 -0.215133 0.918755 0.338245 23 1 0 0.544743 1.649138 0.086137 24 1 0 -1.660231 1.811114 -0.962184 25 6 0 -3.834796 0.193187 -0.610157 26 1 0 -4.292748 -0.787735 -0.753444 27 1 0 -4.508558 0.778070 0.024721 28 1 0 -3.787175 0.690825 -1.580659 29 1 0 -2.934418 -1.679873 1.161958 30 1 0 -0.739444 -1.833978 2.231128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400856 0.000000 3 C 2.510779 1.480800 0.000000 4 C 3.658136 2.509400 1.400982 0.000000 5 C 4.832947 3.786934 2.428952 1.387479 0.000000 6 C 5.154722 4.307934 2.827943 2.421508 1.397675 7 C 4.397188 3.786051 2.428454 2.771907 2.401373 8 C 3.064391 2.512576 1.403910 2.399931 2.771594 9 H 2.862871 2.722217 2.153827 3.385476 3.854736 10 H 5.093323 4.660523 3.412170 3.854349 3.376783 11 C 6.608577 5.802744 4.322859 3.810022 2.541398 12 O 7.146280 6.483682 5.032520 4.782347 3.632634 13 C 7.626008 6.700727 5.253826 4.379785 2.992411 14 H 7.531173 6.659850 5.278472 4.279751 2.959447 15 H 8.593186 7.713532 6.249484 5.445436 4.059069 16 H 7.745167 6.670958 5.274630 4.282803 2.962451 17 H 5.730042 4.640640 3.398891 2.132236 1.082752 18 H 3.905382 2.719544 2.152622 1.083159 2.137034 19 C 1.388136 2.429467 3.788490 4.832480 6.096934 20 C 2.426564 2.838062 4.318121 5.163685 6.524138 21 C 2.764780 2.428852 3.788503 4.401787 5.775241 22 C 2.393777 1.400043 2.510639 3.063672 4.417917 23 H 3.382013 2.152654 2.724040 2.867657 4.118428 24 H 3.849553 3.403284 4.648770 5.080585 6.428520 25 C 3.810377 4.345151 5.824895 6.632485 8.003688 26 H 4.069747 4.855747 6.315602 7.272297 8.608962 27 H 4.288410 4.838260 6.281605 6.947361 8.318465 28 H 4.559210 4.855033 6.314649 7.058979 8.435816 29 H 2.139308 3.404534 4.648965 5.736475 6.937955 30 H 1.083580 2.153797 2.723592 3.909534 4.871783 6 7 8 9 10 6 C 0.000000 7 C 1.399130 0.000000 8 C 2.419807 1.383424 0.000000 9 H 3.395169 2.134417 1.083251 0.000000 10 H 2.137198 1.082519 2.149504 2.468883 0.000000 11 C 1.495549 2.492224 3.774185 4.626359 2.658061 12 O 2.361169 2.796792 4.179825 4.820110 2.458381 13 C 2.595003 3.866860 5.014603 5.965679 4.166304 14 H 2.886203 4.199562 5.211534 6.205104 4.629112 15 H 3.489470 4.621987 5.873431 6.755082 4.707292 16 H 2.887210 4.202775 5.214929 6.204537 4.631327 17 H 2.157860 3.390699 3.854087 4.937297 4.280080 18 H 3.395665 3.854498 3.386199 4.288189 4.936860 19 C 6.515547 5.771390 4.419386 4.114734 6.443183 20 C 7.142773 6.550677 5.201539 5.029222 7.319649 21 C 6.545316 6.145348 4.881085 4.936651 7.016657 22 C 5.191941 4.879126 3.701374 3.957938 5.804120 23 H 5.025957 4.941696 3.962654 4.407649 5.913591 24 H 7.297625 7.003059 5.793893 5.899887 7.899559 25 C 8.648386 8.041060 6.681833 6.433691 8.780077 26 H 9.115953 8.367486 6.989313 6.581280 9.004999 27 H 9.058427 8.552206 7.229596 7.072408 9.338854 28 H 9.129759 8.566019 7.218244 6.998083 9.323903 29 H 7.249495 6.409927 5.089879 4.640735 6.973174 30 H 4.954751 4.059886 2.839181 2.489745 4.607685 11 12 13 14 15 11 C 0.000000 12 O 1.216775 0.000000 13 C 1.516694 2.375963 0.000000 14 H 2.163743 3.097136 1.093263 0.000000 15 H 2.130999 2.479976 1.087807 1.779975 0.000000 16 H 2.163770 3.096419 1.093221 1.762413 1.779884 17 H 2.775533 3.982247 2.630161 2.409576 3.710914 18 H 4.676257 5.732023 4.990716 4.752187 6.077960 19 C 7.981174 8.531372 8.958702 8.829965 9.945117 20 C 8.637370 9.297097 9.489982 9.366886 10.521945 21 C 8.027942 8.790656 8.753663 8.669272 9.808237 22 C 6.664646 7.454586 7.382433 7.339886 8.433107 23 H 6.425944 7.298473 6.991367 6.995298 8.045976 24 H 8.751698 9.567384 9.372829 9.294908 10.436645 25 C 10.142750 10.796982 10.979011 10.827394 12.016977 26 H 10.598260 11.154415 11.540353 11.419584 12.549119 27 H 10.542224 11.255680 11.290395 11.036111 12.341961 28 H 10.622321 11.304014 11.416656 11.316135 12.463431 29 H 8.674441 9.138360 9.711687 9.557893 10.664524 30 H 6.319352 6.727064 7.436583 7.334682 8.337025 16 17 18 19 20 16 H 0.000000 17 H 2.424155 0.000000 18 H 4.769408 2.438975 0.000000 19 C 9.029362 6.930140 4.866694 0.000000 20 C 9.409223 7.250075 4.960433 1.396070 0.000000 21 C 8.537175 6.407375 4.064831 2.388741 1.396071 22 C 7.163072 5.081993 2.838732 2.765321 2.427077 23 H 6.626050 4.638739 2.497293 3.848799 3.399522 24 H 9.050119 6.951229 4.595883 3.376565 2.148636 25 C 10.882306 8.690222 6.342764 2.529066 1.507179 26 H 11.510067 9.373243 7.107206 2.703862 2.160293 27 H 11.214129 8.923810 6.542225 3.038455 2.157043 28 H 11.223159 9.082557 6.710073 3.395262 2.159532 29 H 9.867403 7.794388 5.822229 1.085246 2.148896 30 H 7.703702 5.821599 4.353941 2.137012 3.398581 21 22 23 24 25 21 C 0.000000 22 C 1.388484 0.000000 23 H 2.137859 1.083711 0.000000 24 H 1.084875 2.139094 2.446860 0.000000 25 C 2.530187 3.811545 4.667439 2.733193 0.000000 26 H 3.385451 4.553113 5.481293 3.705096 1.091998 27 H 3.065952 4.307155 5.128196 3.186555 1.095041 28 H 2.689947 4.061235 4.739419 2.482227 1.091689 29 H 3.376869 3.850440 4.933992 4.280482 2.731196 30 H 3.847883 3.381634 4.287449 4.932725 4.665137 26 27 28 29 30 26 H 0.000000 27 H 1.761778 0.000000 28 H 1.768058 1.762172 0.000000 29 H 2.511919 3.132525 3.724158 0.000000 30 H 4.756917 5.088934 5.494817 2.446382 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2271031 0.2013979 0.1892819 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1304018021 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.25D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.24D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.016464 -0.002765 -0.028518 Rot= 1.000000 -0.000500 -0.000069 -0.000589 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) = -655.458578135 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0043 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 0.002019802 -0.001627049 -0.001294516 2 6 -0.003207820 0.004352568 0.002315752 3 6 -0.000991860 -0.002447535 0.005915767 4 6 0.000191799 0.000686935 -0.002854193 5 6 0.000307804 -0.000095119 0.000192214 6 6 -0.000270489 -0.000048367 -0.000130777 7 6 0.000279469 -0.000053067 0.000183660 8 6 0.000409823 0.000372110 -0.002307076 9 1 -0.000390696 -0.000044562 -0.000197101 10 1 -0.000045971 0.000002056 0.000067543 11 6 0.000256142 -0.000121949 0.000133155 12 8 -0.000097878 0.000231881 -0.000029405 13 6 -0.000068742 -0.000024488 -0.000033408 14 1 0.000059711 -0.000043417 -0.000072001 15 1 -0.000015552 -0.000010521 -0.000001337 16 1 -0.000044126 -0.000055132 0.000043083 17 1 -0.000154998 -0.000100823 0.000000603 18 1 -0.000177582 0.000054783 -0.000583824 19 6 -0.000265451 0.000253424 -0.000171555 20 6 0.000201698 0.000082552 0.000070195 21 6 -0.000349843 -0.000100029 -0.000031208 22 6 0.001298577 -0.001281522 -0.001284598 23 1 0.000309781 -0.000030379 0.000182497 24 1 -0.000042757 -0.000000654 0.000085136 25 6 -0.000166655 0.000013742 -0.000067928 26 1 0.000116165 0.000219044 0.000018005 27 1 0.000101352 -0.000099568 -0.000138965 28 1 -0.000048217 -0.000080690 0.000130864 29 1 0.000220367 0.000214280 0.000042959 30 1 0.000566146 -0.000218502 -0.000183540 ------------------------------------------------------------------- Cartesian Forces: Max 0.005915767 RMS 0.001087941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340870 RMS 0.000467320 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 20 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00004 0.00137 0.00421 0.01429 0.01594 Eigenvalues --- 0.01642 0.01746 0.01792 0.01940 0.02093 Eigenvalues --- 0.02144 0.02162 0.02194 0.02225 0.02267 Eigenvalues --- 0.02312 0.02430 0.02508 0.02622 0.02673 Eigenvalues --- 0.02736 0.03560 0.06595 0.06768 0.07020 Eigenvalues --- 0.07136 0.12471 0.12791 0.13693 0.14407 Eigenvalues --- 0.14554 0.14893 0.15270 0.15486 0.15873 Eigenvalues --- 0.15989 0.16010 0.16032 0.16072 0.16201 Eigenvalues --- 0.18424 0.19912 0.20298 0.20795 0.22202 Eigenvalues --- 0.22238 0.22966 0.23144 0.23720 0.25207 Eigenvalues --- 0.27534 0.28574 0.30765 0.31548 0.31847 Eigenvalues --- 0.32065 0.33889 0.34192 0.34275 0.34434 Eigenvalues --- 0.34504 0.34589 0.34901 0.35107 0.35361 Eigenvalues --- 0.35410 0.35582 0.35679 0.35870 0.36072 Eigenvalues --- 0.36569 0.39733 0.42125 0.42588 0.43267 Eigenvalues --- 0.44779 0.45496 0.46098 0.46713 0.47917 Eigenvalues --- 0.49742 0.50486 0.892011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.30448806D-04 EMin= 4.43328351D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03505923 RMS(Int)= 0.00037701 Iteration 2 RMS(Cart)= 0.00070688 RMS(Int)= 0.00006603 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006603 Iteration 1 RMS(Cart)= 0.00002684 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000937 RMS(Int)= 0.00001118 Iteration 4 RMS(Cart)= 0.00000554 RMS(Int)= 0.00001217 Iteration 5 RMS(Cart)= 0.00000327 RMS(Int)= 0.00001281 Iteration 6 RMS(Cart)= 0.00000193 RMS(Int)= 0.00001319 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00001343 Iteration 8 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64723 -0.00138 0.00000 -0.00355 -0.00352 2.64371 R2 2.62320 0.00018 0.00000 0.00081 0.00081 2.62400 R3 2.04767 0.00013 0.00000 0.00044 0.00044 2.04811 R4 2.79831 -0.00044 0.00000 0.00077 0.00077 2.79907 R5 2.64570 -0.00078 0.00000 -0.00253 -0.00250 2.64319 R6 2.64747 -0.00110 0.00000 -0.00305 -0.00303 2.64445 R7 2.65301 -0.00074 0.00000 -0.00240 -0.00237 2.65063 R8 2.62196 0.00021 0.00000 0.00088 0.00088 2.62284 R9 2.04687 0.00017 0.00000 0.00060 0.00060 2.04747 R10 2.64122 0.00029 0.00000 0.00060 0.00057 2.64179 R11 2.04610 -0.00014 0.00000 -0.00043 -0.00043 2.04568 R12 2.64397 0.00014 0.00000 0.00028 0.00025 2.64422 R13 2.82618 0.00010 0.00000 0.00100 0.00100 2.82718 R14 2.61429 0.00015 0.00000 0.00087 0.00087 2.61517 R15 2.04566 -0.00002 0.00000 -0.00004 -0.00004 2.04562 R16 2.04705 0.00027 0.00000 0.00069 0.00069 2.04774 R17 2.29937 -0.00025 0.00000 -0.00040 -0.00040 2.29897 R18 2.86614 -0.00016 0.00000 -0.00057 -0.00057 2.86556 R19 2.06597 -0.00010 0.00000 -0.00033 -0.00033 2.06564 R20 2.05566 -0.00001 0.00000 -0.00002 -0.00002 2.05564 R21 2.06589 -0.00008 0.00000 -0.00022 -0.00022 2.06567 R22 2.63819 0.00017 0.00000 0.00032 0.00030 2.63849 R23 2.05082 -0.00029 0.00000 -0.00079 -0.00079 2.05003 R24 2.63819 -0.00012 0.00000 -0.00021 -0.00024 2.63796 R25 2.84816 0.00003 0.00000 0.00046 0.00046 2.84861 R26 2.62385 0.00009 0.00000 0.00076 0.00076 2.62461 R27 2.05012 -0.00005 0.00000 -0.00016 -0.00016 2.04996 R28 2.04792 0.00015 0.00000 0.00042 0.00042 2.04833 R29 2.06358 -0.00025 0.00000 -0.00066 -0.00066 2.06292 R30 2.06933 -0.00020 0.00000 -0.00065 -0.00065 2.06868 R31 2.06299 -0.00016 0.00000 -0.00048 -0.00048 2.06252 A1 2.11483 -0.00068 0.00000 -0.00406 -0.00404 2.11079 A2 2.08846 -0.00011 0.00000 -0.00255 -0.00257 2.08589 A3 2.07972 0.00078 0.00000 0.00666 0.00665 2.08637 A4 2.11525 -0.00093 0.00000 -0.00302 -0.00333 2.11191 A5 2.04974 0.00125 0.00000 0.00740 0.00718 2.05692 A6 2.11604 -0.00023 0.00000 -0.00168 -0.00199 2.11405 A7 2.11314 -0.00081 0.00000 -0.00327 -0.00360 2.10954 A8 2.11406 -0.00043 0.00000 -0.00150 -0.00184 2.11222 A9 2.05351 0.00134 0.00000 0.00777 0.00754 2.06104 A10 2.11475 -0.00067 0.00000 -0.00404 -0.00401 2.11074 A11 2.08692 -0.00008 0.00000 -0.00257 -0.00258 2.08434 A12 2.08128 0.00075 0.00000 0.00666 0.00664 2.08792 A13 2.10810 -0.00009 0.00000 -0.00074 -0.00076 2.10734 A14 2.07402 -0.00003 0.00000 0.00055 0.00056 2.07459 A15 2.10096 0.00012 0.00000 0.00022 0.00023 2.10120 A16 2.06512 0.00022 0.00000 0.00264 0.00259 2.06770 A17 2.14437 -0.00011 0.00000 -0.00131 -0.00129 2.14308 A18 2.07368 -0.00012 0.00000 -0.00130 -0.00128 2.07240 A19 2.10891 -0.00029 0.00000 -0.00123 -0.00125 2.10766 A20 2.06552 0.00014 0.00000 0.00006 0.00007 2.06558 A21 2.10875 0.00015 0.00000 0.00117 0.00117 2.10992 A22 2.11544 -0.00049 0.00000 -0.00362 -0.00359 2.11185 A23 2.08447 -0.00010 0.00000 -0.00196 -0.00199 2.08248 A24 2.08282 0.00060 0.00000 0.00584 0.00581 2.08862 A25 2.10655 0.00002 0.00000 0.00003 0.00003 2.10657 A26 2.07635 -0.00002 0.00000 0.00003 0.00003 2.07637 A27 2.10029 -0.00000 0.00000 -0.00005 -0.00005 2.10024 A28 1.93659 0.00000 0.00000 0.00006 0.00006 1.93665 A29 1.89702 -0.00001 0.00000 -0.00001 -0.00001 1.89701 A30 1.93667 -0.00003 0.00000 -0.00017 -0.00017 1.93650 A31 1.90926 0.00001 0.00000 0.00015 0.00015 1.90941 A32 1.87489 0.00000 0.00000 -0.00008 -0.00008 1.87481 A33 1.90917 0.00003 0.00000 0.00006 0.00006 1.90923 A34 2.11669 0.00003 0.00000 -0.00027 -0.00029 2.11640 A35 2.08122 -0.00009 0.00000 0.00027 0.00028 2.08150 A36 2.08524 0.00006 0.00000 0.00003 0.00003 2.08527 A37 2.05312 0.00009 0.00000 0.00200 0.00196 2.05508 A38 2.11411 0.00002 0.00000 -0.00078 -0.00076 2.11335 A39 2.11569 -0.00011 0.00000 -0.00113 -0.00111 2.11458 A40 2.11700 -0.00024 0.00000 -0.00092 -0.00093 2.11606 A41 2.08531 0.00009 0.00000 -0.00018 -0.00018 2.08514 A42 2.08086 0.00015 0.00000 0.00109 0.00110 2.08196 A43 2.11452 -0.00043 0.00000 -0.00348 -0.00346 2.11107 A44 2.08761 -0.00011 0.00000 -0.00195 -0.00198 2.08563 A45 2.08041 0.00055 0.00000 0.00572 0.00569 2.08610 A46 1.94487 -0.00003 0.00000 -0.00016 -0.00016 1.94471 A47 1.93706 0.00004 0.00000 0.00042 0.00042 1.93748 A48 1.94413 0.00005 0.00000 0.00018 0.00018 1.94431 A49 1.87322 -0.00000 0.00000 -0.00002 -0.00002 1.87320 A50 1.88717 -0.00003 0.00000 -0.00037 -0.00037 1.88679 A51 1.87421 -0.00004 0.00000 -0.00007 -0.00007 1.87414 D1 3.10193 0.00062 0.00000 0.01896 0.01902 3.12095 D2 0.03008 -0.00087 0.00000 -0.02439 -0.02446 0.00562 D3 -0.01904 0.00065 0.00000 0.01620 0.01625 -0.00278 D4 -3.09088 -0.00084 0.00000 -0.02715 -0.02723 -3.11811 D5 -0.01209 0.00039 0.00000 0.01130 0.01127 -0.00082 D6 3.13931 0.00028 0.00000 0.00747 0.00745 -3.13643 D7 3.10898 0.00035 0.00000 0.01394 0.01393 3.12291 D8 -0.02281 0.00024 0.00000 0.01011 0.01011 -0.01270 D9 -2.30384 -0.00234 0.00000 0.00000 0.00000 -2.30383 D10 0.76039 -0.00061 0.00000 0.04726 0.04717 0.80755 D11 0.76535 -0.00074 0.00000 0.04536 0.04528 0.81063 D12 -2.45361 0.00099 0.00000 0.09261 0.09244 -2.36117 D13 -0.03439 0.00086 0.00000 0.02323 0.02332 -0.01107 D14 -3.13716 0.00060 0.00000 0.01445 0.01456 -3.12260 D15 -3.10620 -0.00060 0.00000 -0.02008 -0.02017 -3.12636 D16 0.07421 -0.00086 0.00000 -0.02887 -0.02892 0.04529 D17 3.10140 0.00071 0.00000 0.02051 0.02057 3.12197 D18 -0.01650 0.00073 0.00000 0.01819 0.01824 0.00174 D19 0.03457 -0.00089 0.00000 -0.02478 -0.02486 0.00972 D20 -3.08333 -0.00087 0.00000 -0.02710 -0.02718 -3.11051 D21 -3.10139 -0.00069 0.00000 -0.02078 -0.02088 -3.12227 D22 0.07294 -0.00094 0.00000 -0.03027 -0.03034 0.04261 D23 -0.03461 0.00089 0.00000 0.02445 0.02454 -0.01007 D24 3.13973 0.00064 0.00000 0.01496 0.01508 -3.12838 D25 -0.01500 0.00039 0.00000 0.01073 0.01070 -0.00430 D26 3.14147 0.00028 0.00000 0.00764 0.00761 -3.13410 D27 3.10297 0.00036 0.00000 0.01292 0.01291 3.11588 D28 -0.02373 0.00025 0.00000 0.00983 0.00982 -0.01391 D29 -0.00565 0.00017 0.00000 0.00462 0.00461 -0.00104 D30 -3.14077 -0.00001 0.00000 -0.00033 -0.00032 -3.14110 D31 3.12083 0.00027 0.00000 0.00777 0.00775 3.12858 D32 -0.01429 0.00009 0.00000 0.00282 0.00281 -0.01148 D33 0.00563 -0.00016 0.00000 -0.00495 -0.00494 0.00069 D34 -3.14076 -0.00023 0.00000 -0.00672 -0.00670 3.13572 D35 3.14102 0.00001 0.00000 -0.00021 -0.00021 3.14081 D36 -0.00537 -0.00006 0.00000 -0.00198 -0.00197 -0.00734 D37 3.13999 0.00010 0.00000 0.00361 0.00360 -3.13959 D38 -0.00164 0.00009 0.00000 0.00346 0.00345 0.00181 D39 0.00490 -0.00008 0.00000 -0.00137 -0.00136 0.00354 D40 -3.13673 -0.00010 0.00000 -0.00153 -0.00152 -3.13825 D41 0.01502 -0.00040 0.00000 -0.01005 -0.01003 0.00499 D42 3.12390 -0.00016 0.00000 -0.00071 -0.00068 3.12322 D43 -3.12165 -0.00033 0.00000 -0.00823 -0.00822 -3.12987 D44 -0.01277 -0.00009 0.00000 0.00111 0.00113 -0.01164 D45 1.04032 0.00000 0.00000 -0.00065 -0.00065 1.03967 D46 3.14043 0.00001 0.00000 -0.00044 -0.00044 3.13999 D47 -1.04270 0.00002 0.00000 -0.00047 -0.00047 -1.04318 D48 -2.10132 -0.00001 0.00000 -0.00080 -0.00080 -2.10212 D49 -0.00120 -0.00001 0.00000 -0.00059 -0.00059 -0.00179 D50 2.09885 0.00001 0.00000 -0.00063 -0.00063 2.09822 D51 -0.00267 0.00015 0.00000 0.00390 0.00389 0.00122 D52 -3.11982 -0.00000 0.00000 -0.00037 -0.00037 -3.12019 D53 3.12909 0.00026 0.00000 0.00774 0.00772 3.13682 D54 0.01194 0.00011 0.00000 0.00347 0.00346 0.01541 D55 -0.00165 -0.00016 0.00000 -0.00505 -0.00504 -0.00670 D56 3.13367 -0.00021 0.00000 -0.00640 -0.00638 3.12729 D57 3.11547 -0.00000 0.00000 -0.00077 -0.00077 3.11470 D58 -0.03239 -0.00006 0.00000 -0.00212 -0.00211 -0.03450 D59 -0.56140 0.00007 0.00000 0.00240 0.00240 -0.55900 D60 1.52524 0.00007 0.00000 0.00256 0.00255 1.52779 D61 -2.67055 0.00009 0.00000 0.00287 0.00286 -2.66769 D62 2.60551 -0.00009 0.00000 -0.00206 -0.00205 2.60346 D63 -1.59104 -0.00008 0.00000 -0.00190 -0.00190 -1.59293 D64 0.49636 -0.00007 0.00000 -0.00160 -0.00159 0.49477 D65 0.02085 -0.00038 0.00000 -0.00899 -0.00897 0.01189 D66 3.12379 -0.00014 0.00000 -0.00040 -0.00037 3.12342 D67 -3.11449 -0.00033 0.00000 -0.00764 -0.00763 -3.12211 D68 -0.01155 -0.00008 0.00000 0.00095 0.00097 -0.01058 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.115047 0.001800 NO RMS Displacement 0.035080 0.001200 NO Predicted change in Energy=-2.209014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945874 -1.023225 1.556609 2 6 0 0.069643 -0.105473 1.267418 3 6 0 1.384833 -0.184482 1.944177 4 6 0 1.973465 0.954671 2.504631 5 6 0 3.194893 0.877942 3.159319 6 6 0 3.865819 -0.342611 3.279511 7 6 0 3.276996 -1.484811 2.725794 8 6 0 2.058922 -1.407722 2.073494 9 1 0 1.627156 -2.300286 1.636311 10 1 0 3.800841 -2.427888 2.815165 11 6 0 5.183140 -0.477928 3.975642 12 8 0 5.734819 -1.559215 4.056240 13 6 0 5.823809 0.755770 4.581423 14 1 0 5.172437 1.204119 5.336103 15 1 0 6.766360 0.468484 5.042254 16 1 0 6.009967 1.514830 3.817193 17 1 0 3.616307 1.778894 3.586589 18 1 0 1.457657 1.905483 2.442812 19 6 0 -2.186445 -0.933253 0.939358 20 6 0 -2.463172 0.073474 0.012334 21 6 0 -1.448917 0.988316 -0.275793 22 6 0 -0.208311 0.907041 0.343314 23 1 0 0.564846 1.621898 0.086184 24 1 0 -1.629228 1.773878 -1.001846 25 6 0 -3.820047 0.183884 -0.634983 26 1 0 -4.282885 -0.796777 -0.760634 27 1 0 -4.498160 0.788610 -0.024382 28 1 0 -3.755746 0.656867 -1.616505 29 1 0 -2.955887 -1.656600 1.187515 30 1 0 -0.766931 -1.805574 2.285002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398991 0.000000 3 C 2.507169 1.481206 0.000000 4 C 3.651488 2.505822 1.399381 0.000000 5 C 4.830018 3.783330 2.425208 1.387945 0.000000 6 C 5.155969 4.302988 2.821952 2.421648 1.397976 7 C 4.405983 3.783722 2.425296 2.774739 2.403599 8 C 3.073078 2.510547 1.402653 2.402933 2.773753 9 H 2.873625 2.716457 2.151774 3.386541 3.857265 10 H 5.107675 4.659504 3.410072 3.857129 3.378480 11 C 6.611648 5.798367 4.317418 3.810279 2.541238 12 O 7.153118 6.479592 5.027234 4.782771 3.632550 13 C 7.625152 6.695880 5.248205 4.379244 2.991405 14 H 7.528570 6.656406 5.270609 4.279355 2.958963 15 H 8.593804 7.708751 6.243819 5.444975 4.058137 16 H 7.741814 6.664397 5.271406 4.281348 2.960247 17 H 5.725922 4.637695 3.395856 2.132816 1.082526 18 H 3.890970 2.711471 2.149858 1.083477 2.141778 19 C 1.388564 2.425443 3.784751 4.828995 6.096512 20 C 2.426876 2.832385 4.313432 5.164475 6.524139 21 C 2.767137 2.425675 3.786009 4.409602 5.777297 22 C 2.396250 1.398718 2.508444 3.071434 4.417299 23 H 3.382470 2.150430 2.718000 2.877201 4.112758 24 H 3.851811 3.401129 4.647450 5.093710 6.433517 25 C 3.810650 4.339648 5.820527 6.634461 8.005488 26 H 4.068972 4.851329 6.309828 7.271275 8.607432 27 H 4.289640 4.830419 6.279469 6.950209 8.326283 28 H 4.559248 4.850956 6.309665 7.063732 8.436158 29 H 2.139521 3.400914 4.645592 5.731671 6.938589 30 H 1.083812 2.150739 2.715546 3.895763 4.864334 6 7 8 9 10 6 C 0.000000 7 C 1.399262 0.000000 8 C 2.419465 1.383886 0.000000 9 H 3.397677 2.138678 1.083615 0.000000 10 H 2.137339 1.082495 2.150604 2.476063 0.000000 11 C 1.496077 2.491850 3.774046 4.630171 2.657028 12 O 2.361482 2.795803 4.179288 4.824742 2.456650 13 C 2.595216 3.866500 5.014457 5.968674 4.165062 14 H 2.886035 4.199614 5.211555 6.207925 4.629025 15 H 3.489739 4.621364 5.873130 6.758547 4.705655 16 H 2.887310 4.202158 5.214648 6.206480 4.629181 17 H 2.158086 3.392325 3.856089 4.939637 4.280906 18 H 3.399004 3.858000 3.387512 4.285752 4.940370 19 C 6.515755 5.774491 4.419788 4.110726 6.449820 20 C 7.134682 6.537632 5.185716 5.000282 7.304145 21 C 6.531307 6.120469 4.854388 4.892165 6.984586 22 C 5.175076 4.852271 3.673146 3.915065 5.771057 23 H 4.995302 4.896420 3.919217 4.349129 5.858307 24 H 7.280459 6.970322 5.760447 5.844889 7.855575 25 C 8.641353 8.027912 6.665683 6.403273 8.763721 26 H 9.106613 8.353464 6.973095 6.552440 8.988520 27 H 9.063746 8.554820 7.226360 7.058234 9.342500 28 H 9.113626 8.538255 7.189505 6.949907 9.287487 29 H 7.255252 6.422200 5.098550 4.649735 6.992676 30 H 4.959000 4.080506 2.861550 2.529267 4.640355 11 12 13 14 15 11 C 0.000000 12 O 1.216563 0.000000 13 C 1.516390 2.375477 0.000000 14 H 2.163389 3.096827 1.093090 0.000000 15 H 2.130714 2.479488 1.087796 1.779915 0.000000 16 H 2.163292 3.095578 1.093104 1.762126 1.779816 17 H 2.774811 3.981411 2.628602 2.410956 3.709309 18 H 4.680752 5.735973 4.995876 4.760529 6.083123 19 C 7.983553 8.535408 8.960000 8.834753 9.947429 20 C 8.630060 9.285790 9.487685 9.376748 10.518573 21 C 8.013037 8.767125 8.748667 8.682297 9.800134 22 C 6.646781 7.428932 7.373665 7.346336 8.421307 23 H 6.392635 7.253236 6.972377 6.997577 8.021955 24 H 8.732375 9.535351 9.367882 9.314337 10.426941 25 C 10.136727 10.786168 10.979158 10.842487 12.015991 26 H 10.589598 11.141722 11.536604 11.427025 12.544330 27 H 10.551392 11.263996 11.302989 11.064714 12.355674 28 H 10.604883 11.276607 11.410170 11.329197 12.453485 29 H 8.683703 9.152456 9.717058 9.563690 10.672258 30 H 6.326473 6.743199 7.434507 7.324177 8.338121 16 17 18 19 20 16 H 0.000000 17 H 2.419198 0.000000 18 H 4.771274 2.446225 0.000000 19 C 9.025309 6.930764 4.857806 0.000000 20 C 9.399391 7.255606 4.963505 1.396227 0.000000 21 C 8.524360 6.418684 4.084138 2.390181 1.395946 22 C 7.148722 5.089859 2.860110 2.766761 2.426681 23 H 6.601608 4.646385 2.535986 3.850494 3.401759 24 H 9.035903 6.969175 4.627294 3.377473 2.148348 25 C 10.873015 8.698568 6.347510 2.528874 1.507422 26 H 11.499688 9.377081 7.107608 2.702528 2.160132 27 H 11.211861 8.936685 6.542645 3.039348 2.157300 28 H 11.208494 9.092761 6.724334 3.394647 2.159679 29 H 9.867103 7.794351 5.808923 1.084829 2.148714 30 H 7.700587 5.809932 4.329624 2.141663 3.401922 21 22 23 24 25 21 C 0.000000 22 C 1.388886 0.000000 23 H 2.141891 1.083932 0.000000 24 H 1.084792 2.140062 2.453746 0.000000 25 C 2.529503 3.811123 4.670680 2.731732 0.000000 26 H 3.384228 4.552345 5.483392 3.702478 1.091651 27 H 3.066100 4.307206 5.132312 3.186998 1.094698 28 H 2.688648 4.060514 4.743201 2.479435 1.091436 29 H 3.377545 3.851507 4.935286 4.280363 2.730504 30 H 3.850792 3.382380 4.284390 4.935525 4.669665 26 27 28 29 30 26 H 0.000000 27 H 1.761210 0.000000 28 H 1.767334 1.761644 0.000000 29 H 2.509084 3.134701 3.722154 0.000000 30 H 4.759780 5.097560 5.497126 2.453202 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2301246 0.2014705 0.1897809 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4724491501 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.20D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.24D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.010550 0.010807 0.008499 Rot= 0.999998 -0.001514 -0.001013 -0.000796 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458803425 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0043 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 0.000646698 -0.000864725 -0.001104091 2 6 -0.000672546 0.001668272 0.000973485 3 6 -0.000660114 -0.000971054 0.001756936 4 6 0.000621459 0.000234409 -0.001394461 5 6 0.000024885 -0.000037318 0.000034908 6 6 0.000000172 0.000044602 -0.000003139 7 6 -0.000012203 -0.000017624 -0.000033744 8 6 -0.000009384 0.000106639 -0.000128948 9 1 0.000030221 0.000007844 0.000035647 10 1 0.000005247 0.000012784 0.000005448 11 6 0.000006738 0.000001463 0.000005619 12 8 -0.000003761 -0.000008454 0.000001103 13 6 0.000015203 0.000004752 -0.000004664 14 1 -0.000003049 0.000003864 0.000004723 15 1 -0.000006954 -0.000002562 0.000001971 16 1 -0.000006176 0.000001639 -0.000000041 17 1 0.000013416 -0.000003091 -0.000002318 18 1 0.000092555 -0.000021633 -0.000000321 19 6 0.000001002 0.000008381 -0.000023410 20 6 -0.000043745 -0.000014704 -0.000002215 21 6 0.000013184 -0.000009731 0.000007992 22 6 0.000064069 -0.000149908 -0.000065226 23 1 -0.000076841 0.000003581 -0.000006292 24 1 -0.000002852 0.000004450 -0.000000037 25 6 0.000007525 -0.000025052 0.000003762 26 1 0.000011496 0.000007735 0.000004338 27 1 -0.000001501 0.000011851 0.000004067 28 1 -0.000003632 0.000012345 -0.000011617 29 1 -0.000008073 0.000001476 -0.000007894 30 1 -0.000043038 -0.000010232 -0.000051582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756936 RMS 0.000387478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001461331 RMS 0.000189941 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 20 out of 31 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= -2.25D-04 DEPred=-2.21D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.0492D+00 4.5622D-01 Trust test= 1.02D+00 RLast= 1.52D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00137 0.00421 0.01391 0.01593 Eigenvalues --- 0.01636 0.01738 0.01792 0.01933 0.02090 Eigenvalues --- 0.02144 0.02162 0.02193 0.02226 0.02263 Eigenvalues --- 0.02314 0.02429 0.02508 0.02622 0.02668 Eigenvalues --- 0.02731 0.03560 0.06595 0.06768 0.07017 Eigenvalues --- 0.07136 0.12516 0.12803 0.13697 0.14408 Eigenvalues --- 0.14558 0.14893 0.15274 0.15488 0.15874 Eigenvalues --- 0.15991 0.16011 0.16034 0.16072 0.16207 Eigenvalues --- 0.18455 0.19970 0.20316 0.20797 0.22203 Eigenvalues --- 0.22242 0.22976 0.23147 0.23729 0.25211 Eigenvalues --- 0.27536 0.28592 0.30766 0.31549 0.31850 Eigenvalues --- 0.32067 0.33895 0.34195 0.34297 0.34435 Eigenvalues --- 0.34503 0.34597 0.34909 0.35108 0.35361 Eigenvalues --- 0.35411 0.35582 0.35679 0.35870 0.36074 Eigenvalues --- 0.36598 0.39770 0.42112 0.42605 0.43286 Eigenvalues --- 0.44942 0.45505 0.46122 0.46730 0.47916 Eigenvalues --- 0.49733 0.50530 0.892021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11433610D-06 EMin= 4.43237512D-05 Quartic linear search produced a step of 0.05137. Iteration 1 RMS(Cart)= 0.00352254 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64371 -0.00006 -0.00018 -0.00007 -0.00025 2.64346 R2 2.62400 0.00003 0.00004 0.00014 0.00018 2.62419 R3 2.04811 -0.00003 0.00002 -0.00009 -0.00007 2.04804 R4 2.79907 0.00026 0.00004 0.00062 0.00066 2.79974 R5 2.64319 -0.00003 -0.00013 -0.00002 -0.00015 2.64305 R6 2.64445 -0.00004 -0.00016 -0.00008 -0.00024 2.64421 R7 2.65063 -0.00007 -0.00012 -0.00010 -0.00022 2.65041 R8 2.62284 0.00004 0.00005 0.00012 0.00016 2.62300 R9 2.04747 -0.00006 0.00003 -0.00014 -0.00011 2.04737 R10 2.64179 -0.00006 0.00003 -0.00019 -0.00016 2.64163 R11 2.04568 0.00000 -0.00002 0.00003 0.00001 2.04568 R12 2.64422 -0.00001 0.00001 0.00001 0.00002 2.64424 R13 2.82718 0.00001 0.00005 0.00000 0.00005 2.82723 R14 2.61517 -0.00000 0.00004 -0.00003 0.00001 2.61518 R15 2.04562 -0.00001 -0.00000 -0.00002 -0.00002 2.04560 R16 2.04774 -0.00003 0.00004 -0.00011 -0.00007 2.04766 R17 2.29897 0.00001 -0.00002 0.00002 -0.00001 2.29897 R18 2.86556 0.00001 -0.00003 0.00005 0.00002 2.86558 R19 2.06564 0.00001 -0.00002 0.00003 0.00001 2.06565 R20 2.05564 -0.00000 -0.00000 -0.00001 -0.00001 2.05563 R21 2.06567 0.00000 -0.00001 0.00001 0.00000 2.06567 R22 2.63849 -0.00004 0.00002 -0.00016 -0.00015 2.63834 R23 2.05003 0.00000 -0.00004 0.00005 0.00001 2.05004 R24 2.63796 -0.00002 -0.00001 0.00005 0.00004 2.63799 R25 2.84861 -0.00001 0.00002 -0.00007 -0.00005 2.84857 R26 2.62461 0.00000 0.00004 -0.00005 -0.00001 2.62461 R27 2.04996 0.00000 -0.00001 0.00002 0.00001 2.04997 R28 2.04833 -0.00005 0.00002 -0.00010 -0.00008 2.04825 R29 2.06292 -0.00001 -0.00003 -0.00003 -0.00007 2.06286 R30 2.06868 0.00001 -0.00003 0.00007 0.00003 2.06871 R31 2.06252 0.00002 -0.00002 0.00010 0.00008 2.06259 A1 2.11079 0.00003 -0.00021 0.00021 0.00001 2.11080 A2 2.08589 0.00004 -0.00013 0.00048 0.00035 2.08624 A3 2.08637 -0.00006 0.00034 -0.00069 -0.00035 2.08602 A4 2.11191 -0.00004 -0.00017 0.00016 -0.00003 2.11189 A5 2.05692 -0.00005 0.00037 -0.00036 -0.00001 2.05691 A6 2.11405 0.00010 -0.00010 0.00022 0.00010 2.11415 A7 2.10954 0.00011 -0.00019 0.00041 0.00021 2.10975 A8 2.11222 -0.00007 -0.00009 -0.00005 -0.00016 2.11206 A9 2.06104 -0.00003 0.00039 -0.00034 0.00003 2.06107 A10 2.11074 0.00001 -0.00021 0.00020 -0.00000 2.11073 A11 2.08434 0.00005 -0.00013 0.00049 0.00035 2.08469 A12 2.08792 -0.00007 0.00034 -0.00067 -0.00033 2.08758 A13 2.10734 0.00001 -0.00004 0.00007 0.00003 2.10737 A14 2.07459 0.00001 0.00003 -0.00003 0.00000 2.07459 A15 2.10120 -0.00001 0.00001 -0.00004 -0.00002 2.10117 A16 2.06770 -0.00003 0.00013 -0.00022 -0.00009 2.06761 A17 2.14308 0.00001 -0.00007 0.00011 0.00005 2.14313 A18 2.07240 0.00001 -0.00007 0.00011 0.00004 2.07244 A19 2.10766 0.00001 -0.00006 0.00009 0.00002 2.10768 A20 2.06558 -0.00002 0.00000 -0.00006 -0.00006 2.06553 A21 2.10992 0.00001 0.00006 -0.00003 0.00003 2.10995 A22 2.11185 0.00003 -0.00018 0.00020 0.00002 2.11187 A23 2.08248 0.00002 -0.00010 0.00028 0.00018 2.08266 A24 2.08862 -0.00005 0.00030 -0.00049 -0.00019 2.08843 A25 2.10657 -0.00001 0.00000 -0.00004 -0.00004 2.10654 A26 2.07637 -0.00000 0.00000 -0.00001 -0.00001 2.07637 A27 2.10024 0.00001 -0.00000 0.00005 0.00004 2.10028 A28 1.93665 0.00000 0.00000 -0.00001 -0.00001 1.93664 A29 1.89701 -0.00000 -0.00000 0.00001 0.00001 1.89702 A30 1.93650 -0.00000 -0.00001 -0.00001 -0.00002 1.93648 A31 1.90941 -0.00000 0.00001 -0.00002 -0.00002 1.90939 A32 1.87481 -0.00000 -0.00000 -0.00001 -0.00002 1.87479 A33 1.90923 0.00001 0.00000 0.00005 0.00005 1.90928 A34 2.11640 0.00002 -0.00001 0.00007 0.00006 2.11646 A35 2.08150 0.00000 0.00001 -0.00002 -0.00000 2.08150 A36 2.08527 -0.00002 0.00000 -0.00006 -0.00006 2.08521 A37 2.05508 -0.00004 0.00010 -0.00024 -0.00014 2.05494 A38 2.11335 0.00003 -0.00004 0.00024 0.00020 2.11356 A39 2.11458 0.00002 -0.00006 -0.00001 -0.00006 2.11451 A40 2.11606 0.00002 -0.00005 0.00010 0.00005 2.11611 A41 2.08514 -0.00001 -0.00001 0.00002 0.00001 2.08514 A42 2.08196 -0.00001 0.00006 -0.00011 -0.00006 2.08190 A43 2.11107 0.00003 -0.00018 0.00021 0.00004 2.11110 A44 2.08563 0.00004 -0.00010 0.00035 0.00025 2.08587 A45 2.08610 -0.00007 0.00029 -0.00055 -0.00026 2.08584 A46 1.94471 -0.00001 -0.00001 -0.00001 -0.00002 1.94470 A47 1.93748 -0.00001 0.00002 -0.00007 -0.00005 1.93744 A48 1.94431 0.00001 0.00001 0.00003 0.00004 1.94435 A49 1.87320 0.00001 -0.00000 0.00011 0.00011 1.87331 A50 1.88679 0.00000 -0.00002 0.00009 0.00007 1.88687 A51 1.87414 -0.00000 -0.00000 -0.00015 -0.00015 1.87398 D1 3.12095 0.00032 0.00098 0.00091 0.00189 3.12284 D2 0.00562 -0.00027 -0.00126 0.00010 -0.00116 0.00446 D3 -0.00278 0.00035 0.00084 0.00036 0.00119 -0.00159 D4 -3.11811 -0.00025 -0.00140 -0.00046 -0.00186 -3.11997 D5 -0.00082 0.00011 0.00058 -0.00025 0.00032 -0.00050 D6 -3.13643 0.00007 0.00038 -0.00032 0.00006 -3.13637 D7 3.12291 0.00009 0.00072 0.00032 0.00103 3.12394 D8 -0.01270 0.00005 0.00052 0.00025 0.00077 -0.01193 D9 -2.30383 -0.00146 0.00000 0.00000 -0.00000 -2.30383 D10 0.80755 -0.00084 0.00242 0.00065 0.00307 0.81062 D11 0.81063 -0.00085 0.00233 0.00083 0.00315 0.81378 D12 -2.36117 -0.00023 0.00475 0.00148 0.00622 -2.35495 D13 -0.01107 0.00028 0.00120 0.00012 0.00132 -0.00975 D14 -3.12260 0.00023 0.00075 -0.00037 0.00038 -3.12222 D15 -3.12636 -0.00032 -0.00104 -0.00070 -0.00174 -3.12810 D16 0.04529 -0.00037 -0.00149 -0.00118 -0.00267 0.04262 D17 3.12197 0.00032 0.00106 0.00082 0.00188 3.12384 D18 0.00174 0.00034 0.00094 0.00010 0.00104 0.00278 D19 0.00972 -0.00028 -0.00128 0.00018 -0.00110 0.00861 D20 -3.11051 -0.00026 -0.00140 -0.00054 -0.00194 -3.11245 D21 -3.12227 -0.00033 -0.00107 -0.00099 -0.00206 -3.12433 D22 0.04261 -0.00037 -0.00156 -0.00093 -0.00249 0.04012 D23 -0.01007 0.00027 0.00126 -0.00034 0.00092 -0.00914 D24 -3.12838 0.00023 0.00077 -0.00028 0.00050 -3.12788 D25 -0.00430 0.00012 0.00055 0.00006 0.00061 -0.00369 D26 -3.13410 0.00007 0.00039 -0.00048 -0.00009 -3.13419 D27 3.11588 0.00010 0.00066 0.00080 0.00146 3.11734 D28 -0.01391 0.00005 0.00050 0.00025 0.00075 -0.01316 D29 -0.00104 0.00005 0.00024 -0.00015 0.00009 -0.00095 D30 -3.14110 -0.00001 -0.00002 -0.00007 -0.00009 -3.14118 D31 3.12858 0.00010 0.00040 0.00041 0.00080 3.12938 D32 -0.01148 0.00004 0.00014 0.00049 0.00063 -0.01085 D33 0.00069 -0.00005 -0.00025 -0.00001 -0.00027 0.00043 D34 3.13572 -0.00008 -0.00034 0.00009 -0.00025 3.13547 D35 3.14081 0.00000 -0.00001 -0.00009 -0.00010 3.14071 D36 -0.00734 -0.00003 -0.00010 0.00001 -0.00009 -0.00743 D37 -3.13959 0.00002 0.00019 -0.00075 -0.00057 -3.14016 D38 0.00181 0.00002 0.00018 -0.00075 -0.00057 0.00123 D39 0.00354 -0.00003 -0.00007 -0.00067 -0.00074 0.00280 D40 -3.13825 -0.00003 -0.00008 -0.00067 -0.00075 -3.13900 D41 0.00499 -0.00011 -0.00052 0.00026 -0.00025 0.00474 D42 3.12322 -0.00007 -0.00004 0.00022 0.00018 3.12340 D43 -3.12987 -0.00008 -0.00042 0.00016 -0.00026 -3.13013 D44 -0.01164 -0.00004 0.00006 0.00011 0.00017 -0.01147 D45 1.03967 -0.00000 -0.00003 0.00023 0.00020 1.03987 D46 3.13999 -0.00000 -0.00002 0.00020 0.00018 3.14017 D47 -1.04318 0.00000 -0.00002 0.00026 0.00024 -1.04294 D48 -2.10212 0.00000 -0.00004 0.00023 0.00019 -2.10193 D49 -0.00179 -0.00000 -0.00003 0.00020 0.00017 -0.00162 D50 2.09822 0.00000 -0.00003 0.00026 0.00023 2.09845 D51 0.00122 0.00005 0.00020 0.00018 0.00038 0.00160 D52 -3.12019 0.00001 -0.00002 0.00029 0.00027 -3.11992 D53 3.13682 0.00009 0.00040 0.00024 0.00064 3.13746 D54 0.01541 0.00004 0.00018 0.00035 0.00053 0.01593 D55 -0.00670 -0.00005 -0.00026 0.00004 -0.00022 -0.00691 D56 3.12729 -0.00008 -0.00033 0.00007 -0.00026 3.12703 D57 3.11470 0.00000 -0.00004 -0.00006 -0.00010 3.11460 D58 -0.03450 -0.00003 -0.00011 -0.00004 -0.00015 -0.03464 D59 -0.55900 0.00003 0.00012 0.00656 0.00669 -0.55231 D60 1.52779 0.00003 0.00013 0.00665 0.00678 1.53457 D61 -2.66769 0.00002 0.00015 0.00643 0.00658 -2.66111 D62 2.60346 -0.00002 -0.00011 0.00668 0.00657 2.61003 D63 -1.59293 -0.00002 -0.00010 0.00677 0.00667 -1.58627 D64 0.49477 -0.00003 -0.00008 0.00655 0.00647 0.50124 D65 0.01189 -0.00012 -0.00046 -0.00019 -0.00065 0.01124 D66 3.12342 -0.00007 -0.00002 0.00032 0.00030 3.12371 D67 -3.12211 -0.00009 -0.00039 -0.00022 -0.00061 -3.12272 D68 -0.01058 -0.00003 0.00005 0.00029 0.00034 -0.01024 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.015650 0.001800 NO RMS Displacement 0.003522 0.001200 NO Predicted change in Energy=-1.117841D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947906 -1.021756 1.559252 2 6 0 0.067668 -0.104019 1.270863 3 6 0 1.382968 -0.183559 1.948112 4 6 0 1.971731 0.954961 2.509401 5 6 0 3.194110 0.877855 3.162452 6 6 0 3.866092 -0.342335 3.279402 7 6 0 3.277416 -1.483821 2.724034 8 6 0 2.058363 -1.406345 2.073598 9 1 0 1.626823 -2.298437 1.635324 10 1 0 3.802183 -2.426628 2.810670 11 6 0 5.184460 -0.478050 3.973534 12 8 0 5.736716 -1.559211 4.051782 13 6 0 5.825392 0.755082 4.580211 14 1 0 5.174929 1.201922 5.336575 15 1 0 6.768796 0.467618 5.039172 16 1 0 6.009917 1.515410 3.816844 17 1 0 3.615697 1.778404 3.590405 18 1 0 1.456073 1.905888 2.449115 19 6 0 -2.187660 -0.932679 0.940015 20 6 0 -2.463239 0.072879 0.011497 21 6 0 -1.448479 0.987254 -0.276424 22 6 0 -0.208731 0.906739 0.344490 23 1 0 0.564523 1.621471 0.087493 24 1 0 -1.627677 1.771852 -1.003802 25 6 0 -3.819186 0.182713 -0.637804 26 1 0 -4.284820 -0.797409 -0.756851 27 1 0 -4.495962 0.793908 -0.032152 28 1 0 -3.752658 0.648585 -1.622618 29 1 0 -2.957271 -1.656028 1.187658 30 1 0 -0.769961 -1.803948 2.288002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398856 0.000000 3 C 2.507342 1.481556 0.000000 4 C 3.651640 2.506167 1.399255 0.000000 5 C 4.830639 3.783758 2.425171 1.388031 0.000000 6 C 5.157045 4.303377 2.821958 2.421669 1.397891 7 C 4.407218 3.783919 2.425215 2.774624 2.403469 8 C 3.074104 2.510638 1.402537 2.402747 2.773642 9 H 2.874880 2.716481 2.151746 3.386380 3.857115 10 H 5.109115 4.659626 3.409980 3.857001 3.378329 11 C 6.612888 5.798784 4.317453 3.810359 2.541225 12 O 7.154421 6.479908 5.027223 4.782794 3.632498 13 C 7.626331 6.696360 5.248250 4.379373 2.991448 14 H 7.530075 6.657298 5.270693 4.279531 2.958965 15 H 8.595090 7.709218 6.243862 5.445096 4.058171 16 H 7.742431 6.664450 5.271367 4.281408 2.960317 17 H 5.726513 4.638136 3.395807 2.132898 1.082529 18 H 3.891281 2.712134 2.149915 1.083420 2.141606 19 C 1.388660 2.425415 3.785079 4.829771 6.097598 20 C 2.426933 2.832452 4.313879 5.165903 6.525496 21 C 2.767020 2.425629 3.786352 4.411315 5.778536 22 C 2.396063 1.398641 2.508757 3.073041 4.418266 23 H 3.382331 2.150476 2.718435 2.879255 4.113766 24 H 3.851698 3.401057 4.647732 5.095650 6.434791 25 C 3.810780 4.339684 5.820956 6.635961 8.006965 26 H 4.068127 4.851450 6.310108 7.272114 8.608243 27 H 4.291609 4.830201 6.280025 6.951006 8.327650 28 H 4.558615 4.851138 6.310090 7.066547 8.438427 29 H 2.139610 3.400869 4.645873 5.732306 6.939731 30 H 1.083774 2.150802 2.715932 3.895827 4.865243 6 7 8 9 10 6 C 0.000000 7 C 1.399273 0.000000 8 C 2.419497 1.383893 0.000000 9 H 3.397595 2.138538 1.083577 0.000000 10 H 2.137304 1.082483 2.150618 2.475896 0.000000 11 C 1.496106 2.491916 3.774119 4.630099 2.657047 12 O 2.361481 2.795847 4.179338 4.824619 2.456663 13 C 2.595243 3.866557 5.014518 5.968611 4.165085 14 H 2.886130 4.199898 5.211819 6.208126 4.629363 15 H 3.489771 4.621440 5.873205 6.758485 4.705706 16 H 2.887221 4.201926 5.214436 6.206124 4.628838 17 H 2.157998 3.392219 3.855985 4.939493 4.280777 18 H 3.398834 3.857849 3.387425 4.285762 4.940207 19 C 6.516836 5.775252 4.420190 4.110843 6.450538 20 C 7.135267 6.537300 5.185098 4.998856 7.303315 21 C 6.531185 6.119072 4.852820 4.889584 6.982420 22 C 5.174754 4.850797 3.671497 3.912629 5.768952 23 H 4.994515 4.894280 3.917122 4.346256 5.855360 24 H 7.279912 6.968221 5.758317 5.841576 7.852440 25 C 8.641972 8.027518 6.665012 6.401737 8.762756 26 H 9.106910 8.353151 6.972676 6.551574 8.987835 27 H 9.065395 8.556285 7.227342 7.059149 9.344126 28 H 9.113566 8.535952 7.186983 6.945355 9.283674 29 H 7.256685 6.423506 5.099394 4.650486 6.994155 30 H 4.961066 4.083364 2.864170 2.532801 4.643857 11 12 13 14 15 11 C 0.000000 12 O 1.216561 0.000000 13 C 1.516399 2.375511 0.000000 14 H 2.163395 3.096797 1.093094 0.000000 15 H 2.130725 2.479549 1.087792 1.779905 0.000000 16 H 2.163287 3.095663 1.093104 1.762119 1.779846 17 H 2.774777 3.981365 2.628622 2.410943 3.709328 18 H 4.680586 5.735797 4.995686 4.760555 6.082930 19 C 7.984803 8.536473 8.961505 8.837080 9.948970 20 C 8.630675 9.285844 9.488939 9.379382 10.519686 21 C 8.012811 8.766122 8.749287 8.684549 9.800469 22 C 6.646361 7.427872 7.373939 7.347915 8.421327 23 H 6.391645 7.251477 6.972223 6.998910 8.021440 24 H 8.731617 9.533583 9.368205 9.316687 10.426855 25 C 10.137390 10.786185 10.980582 10.845557 12.017262 26 H 10.589892 11.141566 11.537368 11.428650 12.544983 27 H 10.553387 11.266029 11.305121 11.068688 12.357976 28 H 10.604636 11.274814 11.411638 11.333066 12.454445 29 H 8.685421 9.154125 9.718953 9.566299 10.674287 30 H 6.328835 6.745937 7.436501 7.326034 8.340372 16 17 18 19 20 16 H 0.000000 17 H 2.419242 0.000000 18 H 4.770813 2.445971 0.000000 19 C 9.026049 6.932063 4.859180 0.000000 20 C 9.399784 7.257469 4.966176 1.396151 0.000000 21 C 8.524170 6.420605 4.087649 2.390033 1.395965 22 C 7.148378 5.091367 2.863445 2.766635 2.426729 23 H 6.600881 4.648084 2.540278 3.850323 3.401655 24 H 9.035333 6.971352 4.631427 3.377351 2.148374 25 C 10.873419 8.700659 6.350335 2.528931 1.507398 26 H 11.499975 9.378253 7.109422 2.701062 2.160073 27 H 11.211995 8.938186 6.543692 3.042117 2.157256 28 H 11.209238 9.096415 6.729837 3.393627 2.159716 29 H 9.868187 7.795668 5.810002 1.084833 2.148613 30 H 7.702093 5.810637 4.329442 2.141506 3.401785 21 22 23 24 25 21 C 0.000000 22 C 1.388881 0.000000 23 H 2.141692 1.083888 0.000000 24 H 1.084797 2.140028 2.453422 0.000000 25 C 2.529453 3.811101 4.670437 2.731672 0.000000 26 H 3.385360 4.553193 5.484526 3.704389 1.091617 27 H 3.063365 4.305222 5.129102 3.182380 1.094715 28 H 2.690014 4.061475 4.744370 2.481977 1.091477 29 H 3.377415 3.851386 4.935119 4.280267 2.730600 30 H 3.850646 3.382313 4.284459 4.935382 4.669576 26 27 28 29 30 26 H 0.000000 27 H 1.761267 0.000000 28 H 1.767384 1.761591 0.000000 29 H 2.506138 3.139696 3.720421 0.000000 30 H 4.757992 5.100496 5.495849 2.452950 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2306589 0.2014278 0.1897717 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4487030386 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.20D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.29D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000833 0.001188 0.000810 Rot= 1.000000 -0.000189 -0.000069 -0.000099 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) = -655.458804674 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0043 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 0.000523826 -0.000890817 -0.001111378 2 6 -0.000457380 0.001478066 0.000967322 3 6 -0.000752907 -0.000855666 0.001480042 4 6 0.000704256 0.000280344 -0.001313082 5 6 -0.000004920 0.000010276 -0.000006370 6 6 -0.000001118 0.000001429 -0.000003150 7 6 -0.000001885 -0.000012955 0.000001589 8 6 -0.000007996 0.000014040 -0.000016549 9 1 0.000007288 -0.000000215 0.000007019 10 1 0.000005027 0.000001822 -0.000000491 11 6 -0.000000179 -0.000004197 0.000000744 12 8 -0.000001037 0.000001178 0.000000951 13 6 0.000005604 0.000000067 -0.000005220 14 1 -0.000002472 0.000001673 0.000002934 15 1 -0.000003708 -0.000002472 0.000001355 16 1 -0.000003290 0.000000719 0.000001058 17 1 0.000002053 -0.000002052 0.000004104 18 1 0.000022809 -0.000007830 0.000008831 19 6 0.000010037 -0.000014833 0.000006291 20 6 -0.000013402 0.000004865 -0.000006779 21 6 0.000010625 -0.000001162 0.000003866 22 6 -0.000007773 -0.000007173 -0.000005607 23 1 -0.000027038 0.000000195 -0.000007184 24 1 0.000000687 0.000001489 -0.000003739 25 6 0.000000453 -0.000003262 -0.000000611 26 1 0.000004223 0.000001642 -0.000000538 27 1 0.000001711 0.000002677 0.000000559 28 1 -0.000001354 0.000000701 -0.000001407 29 1 -0.000001475 0.000001477 -0.000001847 30 1 -0.000010665 -0.000000028 -0.000002712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480042 RMS 0.000356288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001411493 RMS 0.000180603 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 20 out of 31 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= -1.25D-06 DEPred=-1.12D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 2.0492D+00 5.8222D-02 Trust test= 1.12D+00 RLast= 1.94D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00004 0.00137 0.00421 0.01345 0.01593 Eigenvalues --- 0.01633 0.01749 0.01792 0.01941 0.02097 Eigenvalues --- 0.02143 0.02161 0.02194 0.02226 0.02267 Eigenvalues --- 0.02319 0.02428 0.02508 0.02621 0.02668 Eigenvalues --- 0.02740 0.03560 0.06594 0.06768 0.07017 Eigenvalues --- 0.07136 0.12308 0.12749 0.13674 0.14408 Eigenvalues --- 0.14535 0.14892 0.15244 0.15460 0.15874 Eigenvalues --- 0.15991 0.16006 0.16031 0.16061 0.16170 Eigenvalues --- 0.18471 0.19990 0.20324 0.20797 0.22202 Eigenvalues --- 0.22240 0.22976 0.23152 0.23724 0.25217 Eigenvalues --- 0.27535 0.28532 0.30780 0.31551 0.31832 Eigenvalues --- 0.32067 0.33440 0.34009 0.34216 0.34440 Eigenvalues --- 0.34497 0.34584 0.34866 0.35107 0.35362 Eigenvalues --- 0.35411 0.35582 0.35679 0.35870 0.36020 Eigenvalues --- 0.36321 0.39407 0.42115 0.42613 0.43267 Eigenvalues --- 0.44524 0.45502 0.46112 0.46844 0.47898 Eigenvalues --- 0.49258 0.50355 0.892041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.41D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41393 0.41208 0.40745 0.40589 0.40560 D61 A38 A39 A51 A49 1 0.40404 0.00701 -0.00689 -0.00597 0.00518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.83728084D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26950 -0.26950 Iteration 1 RMS(Cart)= 0.00092799 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64346 -0.00001 -0.00007 0.00002 -0.00005 2.64341 R2 2.62419 -0.00000 0.00005 -0.00002 0.00002 2.62421 R3 2.04804 -0.00000 -0.00002 0.00001 -0.00001 2.04802 R4 2.79974 0.00008 0.00018 0.00003 0.00021 2.79995 R5 2.64305 0.00001 -0.00004 0.00006 0.00002 2.64307 R6 2.64421 0.00001 -0.00006 0.00004 -0.00002 2.64419 R7 2.65041 -0.00000 -0.00006 0.00006 -0.00000 2.65041 R8 2.62300 -0.00000 0.00004 -0.00004 0.00001 2.62301 R9 2.04737 -0.00002 -0.00003 -0.00000 -0.00003 2.04733 R10 2.64163 -0.00000 -0.00004 0.00003 -0.00001 2.64162 R11 2.04568 0.00000 0.00000 0.00000 0.00000 2.04569 R12 2.64424 -0.00000 0.00001 -0.00000 0.00000 2.64424 R13 2.82723 -0.00000 0.00001 -0.00003 -0.00001 2.82722 R14 2.61518 -0.00000 0.00000 -0.00001 -0.00001 2.61517 R15 2.04560 0.00000 -0.00001 0.00001 0.00000 2.04560 R16 2.04766 -0.00001 -0.00002 0.00000 -0.00002 2.04765 R17 2.29897 -0.00000 -0.00000 0.00000 0.00000 2.29897 R18 2.86558 -0.00000 0.00000 -0.00001 -0.00000 2.86557 R19 2.06565 0.00000 0.00000 0.00001 0.00001 2.06566 R20 2.05563 -0.00000 -0.00000 -0.00000 -0.00001 2.05562 R21 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R22 2.63834 0.00000 -0.00004 0.00002 -0.00002 2.63832 R23 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R24 2.63799 -0.00000 0.00001 0.00001 0.00002 2.63802 R25 2.84857 -0.00000 -0.00001 -0.00002 -0.00003 2.84854 R26 2.62461 -0.00001 -0.00000 -0.00003 -0.00003 2.62457 R27 2.04997 0.00000 0.00000 0.00001 0.00001 2.04998 R28 2.04825 -0.00002 -0.00002 -0.00001 -0.00003 2.04822 R29 2.06286 -0.00000 -0.00002 -0.00001 -0.00002 2.06283 R30 2.06871 0.00000 0.00001 0.00000 0.00001 2.06872 R31 2.06259 0.00000 0.00002 -0.00000 0.00002 2.06261 A1 2.11080 0.00001 0.00000 0.00004 0.00004 2.11084 A2 2.08624 0.00000 0.00009 -0.00001 0.00009 2.08633 A3 2.08602 -0.00002 -0.00009 -0.00004 -0.00013 2.08589 A4 2.11189 -0.00002 -0.00001 -0.00001 -0.00002 2.11187 A5 2.05691 -0.00002 -0.00000 -0.00007 -0.00007 2.05684 A6 2.11415 0.00005 0.00003 0.00006 0.00009 2.11424 A7 2.10975 0.00007 0.00006 0.00017 0.00023 2.10997 A8 2.11206 -0.00005 -0.00004 -0.00014 -0.00018 2.11188 A9 2.06107 -0.00000 0.00001 -0.00004 -0.00003 2.06104 A10 2.11073 -0.00000 -0.00000 0.00001 0.00001 2.11074 A11 2.08469 0.00002 0.00009 0.00003 0.00013 2.08481 A12 2.08758 -0.00002 -0.00009 -0.00004 -0.00013 2.08745 A13 2.10737 0.00000 0.00001 0.00001 0.00001 2.10738 A14 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A15 2.10117 -0.00000 -0.00001 -0.00001 -0.00001 2.10116 A16 2.06761 0.00000 -0.00002 0.00002 -0.00001 2.06761 A17 2.14313 -0.00000 0.00001 -0.00000 0.00001 2.14315 A18 2.07244 -0.00000 0.00001 -0.00002 -0.00001 2.07243 A19 2.10768 -0.00001 0.00001 -0.00003 -0.00003 2.10766 A20 2.06553 -0.00000 -0.00001 -0.00000 -0.00002 2.06551 A21 2.10995 0.00001 0.00001 0.00003 0.00004 2.11000 A22 2.11187 0.00001 0.00001 0.00004 0.00005 2.11191 A23 2.08266 0.00001 0.00005 0.00000 0.00005 2.08271 A24 2.08843 -0.00001 -0.00005 -0.00004 -0.00010 2.08834 A25 2.10654 0.00000 -0.00001 0.00002 0.00001 2.10654 A26 2.07637 -0.00000 -0.00000 -0.00001 -0.00001 2.07636 A27 2.10028 0.00000 0.00001 -0.00001 0.00000 2.10028 A28 1.93664 0.00000 -0.00000 -0.00002 -0.00003 1.93662 A29 1.89702 -0.00000 0.00000 -0.00002 -0.00001 1.89700 A30 1.93648 0.00000 -0.00001 0.00002 0.00002 1.93650 A31 1.90939 0.00000 -0.00000 -0.00000 -0.00001 1.90938 A32 1.87479 -0.00000 -0.00000 -0.00000 -0.00001 1.87479 A33 1.90928 0.00000 0.00001 0.00002 0.00004 1.90932 A34 2.11646 0.00000 0.00002 0.00000 0.00002 2.11647 A35 2.08150 0.00000 -0.00000 0.00000 0.00000 2.08150 A36 2.08521 -0.00000 -0.00002 -0.00000 -0.00002 2.08520 A37 2.05494 -0.00001 -0.00004 -0.00001 -0.00005 2.05489 A38 2.11356 0.00001 0.00005 0.00003 0.00008 2.11364 A39 2.11451 0.00000 -0.00002 -0.00001 -0.00003 2.11448 A40 2.11611 0.00001 0.00001 0.00000 0.00001 2.11613 A41 2.08514 -0.00000 0.00000 0.00001 0.00001 2.08515 A42 2.08190 -0.00000 -0.00002 -0.00001 -0.00002 2.08188 A43 2.11110 0.00001 0.00001 0.00003 0.00004 2.11115 A44 2.08587 0.00002 0.00007 0.00004 0.00011 2.08598 A45 2.08584 -0.00003 -0.00007 -0.00008 -0.00015 2.08569 A46 1.94470 -0.00000 -0.00000 0.00000 -0.00000 1.94470 A47 1.93744 -0.00000 -0.00001 -0.00000 -0.00001 1.93742 A48 1.94435 0.00000 0.00001 0.00002 0.00003 1.94437 A49 1.87331 0.00000 0.00003 0.00001 0.00004 1.87335 A50 1.88687 0.00000 0.00002 -0.00001 0.00001 1.88687 A51 1.87398 -0.00000 -0.00004 -0.00002 -0.00006 1.87392 D1 3.12284 0.00029 0.00051 -0.00019 0.00032 3.12316 D2 0.00446 -0.00025 -0.00031 0.00032 0.00001 0.00448 D3 -0.00159 0.00032 0.00032 -0.00004 0.00029 -0.00130 D4 -3.11997 -0.00021 -0.00050 0.00048 -0.00002 -3.11999 D5 -0.00050 0.00010 0.00009 -0.00011 -0.00003 -0.00052 D6 -3.13637 0.00007 0.00002 -0.00004 -0.00002 -3.13638 D7 3.12394 0.00007 0.00028 -0.00027 0.00001 3.12395 D8 -0.01193 0.00004 0.00021 -0.00019 0.00002 -0.01191 D9 -2.30383 -0.00141 -0.00000 0.00000 -0.00000 -2.30383 D10 0.81062 -0.00086 0.00083 -0.00043 0.00040 0.81102 D11 0.81378 -0.00086 0.00085 -0.00054 0.00031 0.81410 D12 -2.35495 -0.00031 0.00168 -0.00096 0.00071 -2.35423 D13 -0.00975 0.00025 0.00036 -0.00035 0.00000 -0.00975 D14 -3.12222 0.00021 0.00010 -0.00012 -0.00002 -3.12224 D15 -3.12810 -0.00029 -0.00047 0.00016 -0.00030 -3.12840 D16 0.04262 -0.00032 -0.00072 0.00040 -0.00032 0.04229 D17 3.12384 0.00029 0.00051 -0.00023 0.00028 3.12412 D18 0.00278 0.00032 0.00028 -0.00007 0.00021 0.00299 D19 0.00861 -0.00025 -0.00030 0.00019 -0.00011 0.00850 D20 -3.11245 -0.00021 -0.00052 0.00035 -0.00017 -3.11263 D21 -3.12433 -0.00029 -0.00056 0.00031 -0.00025 -3.12458 D22 0.04012 -0.00033 -0.00067 0.00036 -0.00032 0.03980 D23 -0.00914 0.00025 0.00025 -0.00010 0.00015 -0.00900 D24 -3.12788 0.00021 0.00013 -0.00006 0.00008 -3.12780 D25 -0.00369 0.00010 0.00016 -0.00014 0.00002 -0.00367 D26 -3.13419 0.00007 -0.00003 0.00007 0.00004 -3.13415 D27 3.11734 0.00007 0.00039 -0.00031 0.00009 3.11743 D28 -0.01316 0.00004 0.00020 -0.00010 0.00011 -0.01305 D29 -0.00095 0.00004 0.00002 0.00001 0.00004 -0.00091 D30 -3.14118 -0.00000 -0.00002 0.00009 0.00006 -3.14112 D31 3.12938 0.00008 0.00022 -0.00020 0.00002 3.12940 D32 -0.01085 0.00003 0.00017 -0.00013 0.00004 -0.01081 D33 0.00043 -0.00004 -0.00007 0.00007 -0.00000 0.00043 D34 3.13547 -0.00008 -0.00007 -0.00000 -0.00007 3.13540 D35 3.14071 0.00000 -0.00003 -0.00000 -0.00003 3.14069 D36 -0.00743 -0.00003 -0.00002 -0.00007 -0.00009 -0.00752 D37 -3.14016 0.00002 -0.00015 -0.00005 -0.00020 -3.14036 D38 0.00123 0.00002 -0.00015 -0.00004 -0.00019 0.00104 D39 0.00280 -0.00002 -0.00020 0.00003 -0.00017 0.00262 D40 -3.13900 -0.00002 -0.00020 0.00004 -0.00016 -3.13916 D41 0.00474 -0.00011 -0.00007 -0.00003 -0.00009 0.00465 D42 3.12340 -0.00007 0.00005 -0.00007 -0.00002 3.12338 D43 -3.13013 -0.00007 -0.00007 0.00005 -0.00002 -3.13016 D44 -0.01147 -0.00003 0.00005 0.00000 0.00005 -0.01143 D45 1.03987 0.00000 0.00005 0.00011 0.00016 1.04003 D46 3.14017 -0.00000 0.00005 0.00008 0.00013 3.14030 D47 -1.04294 0.00000 0.00006 0.00011 0.00018 -1.04276 D48 -2.10193 0.00000 0.00005 0.00012 0.00017 -2.10175 D49 -0.00162 -0.00000 0.00005 0.00009 0.00014 -0.00149 D50 2.09845 0.00000 0.00006 0.00013 0.00019 2.09864 D51 0.00160 0.00004 0.00010 -0.00008 0.00003 0.00163 D52 -3.11992 -0.00000 0.00007 -0.00004 0.00004 -3.11989 D53 3.13746 0.00007 0.00017 -0.00015 0.00002 3.13747 D54 0.01593 0.00003 0.00014 -0.00012 0.00003 0.01596 D55 -0.00691 -0.00004 -0.00006 0.00005 -0.00001 -0.00693 D56 3.12703 -0.00008 -0.00007 0.00003 -0.00004 3.12699 D57 3.11460 0.00000 -0.00003 0.00001 -0.00002 3.11458 D58 -0.03464 -0.00003 -0.00004 -0.00001 -0.00005 -0.03469 D59 -0.55231 0.00002 0.00180 0.00095 0.00276 -0.54956 D60 1.53457 0.00002 0.00183 0.00097 0.00280 1.53737 D61 -2.66111 0.00002 0.00177 0.00095 0.00273 -2.65838 D62 2.61003 -0.00002 0.00177 0.00100 0.00277 2.61280 D63 -1.58627 -0.00002 0.00180 0.00101 0.00281 -1.58346 D64 0.50124 -0.00002 0.00174 0.00100 0.00274 0.50398 D65 0.01124 -0.00011 -0.00017 0.00017 -0.00000 0.01124 D66 3.12371 -0.00007 0.00008 -0.00006 0.00002 3.12374 D67 -3.12272 -0.00007 -0.00016 0.00019 0.00002 -3.12269 D68 -0.01024 -0.00004 0.00009 -0.00004 0.00005 -0.01020 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005759 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-5.229640D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948093 -1.021456 1.559543 2 6 0 0.067380 -0.103594 1.271313 3 6 0 1.382748 -0.183096 1.948680 4 6 0 1.971614 0.955229 2.510226 5 6 0 3.194134 0.877922 3.162998 6 6 0 3.866180 -0.342280 3.279387 7 6 0 3.277445 -1.483583 2.723703 8 6 0 2.058278 -1.405872 2.073517 9 1 0 1.626764 -2.297846 1.635000 10 1 0 3.802301 -2.426385 2.809855 11 6 0 5.184651 -0.478220 3.973266 12 8 0 5.736859 -1.559429 4.051205 13 6 0 5.825745 0.754752 4.580093 14 1 0 5.175478 1.201353 5.336775 15 1 0 6.769269 0.467155 5.038718 16 1 0 6.010023 1.515309 3.816898 17 1 0 3.615779 1.778328 3.591197 18 1 0 1.456074 1.906228 2.450385 19 6 0 -2.187732 -0.932713 0.940001 20 6 0 -2.463331 0.072669 0.011315 21 6 0 -1.448654 0.987200 -0.276464 22 6 0 -0.209051 0.906989 0.344742 23 1 0 0.564011 1.621910 0.087758 24 1 0 -1.627799 1.771678 -1.003993 25 6 0 -3.819119 0.182245 -0.638324 26 1 0 -4.285763 -0.797684 -0.754867 27 1 0 -4.495264 0.795743 -0.034286 28 1 0 -3.752093 0.645537 -1.624331 29 1 0 -2.957249 -1.656196 1.187547 30 1 0 -0.770279 -1.803577 2.288390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398832 0.000000 3 C 2.507407 1.481668 0.000000 4 C 3.651817 2.506416 1.399243 0.000000 5 C 4.830812 3.783971 2.425170 1.388036 0.000000 6 C 5.157167 4.303512 2.821978 2.421677 1.397886 7 C 4.407266 3.783956 2.425243 2.774630 2.403461 8 C 3.074119 2.510605 1.402536 2.402712 2.773599 9 H 2.874848 2.716374 2.151768 3.386361 3.857062 10 H 5.109144 4.659626 3.410016 3.857008 3.378316 11 C 6.612996 5.798911 4.317467 3.810364 2.541223 12 O 7.154465 6.479988 5.027244 4.782801 3.632497 13 C 7.626501 6.696533 5.248249 4.379369 2.991439 14 H 7.530371 6.657593 5.270740 4.279568 2.958993 15 H 8.595248 7.709371 6.243859 5.445088 4.058157 16 H 7.742493 6.664523 5.271290 4.281335 2.960250 17 H 5.726721 4.638387 3.395803 2.132902 1.082530 18 H 3.891651 2.712576 2.149968 1.083403 2.141514 19 C 1.388673 2.425435 3.785193 4.830123 6.097917 20 C 2.426946 2.832518 4.314061 5.166450 6.525983 21 C 2.766980 2.425655 3.786514 4.411903 5.779041 22 C 2.396002 1.398652 2.508929 3.073588 4.418719 23 H 3.382306 2.150538 2.718715 2.879958 4.114386 24 H 3.851664 3.401073 4.647882 5.096282 6.435344 25 C 3.810814 4.339734 5.821123 6.636524 8.007480 26 H 4.067752 4.851496 6.310221 7.272434 8.608494 27 H 4.292427 4.830230 6.280231 6.951294 8.328039 28 H 4.558327 4.851219 6.310280 7.067623 8.439348 29 H 2.139622 3.400877 4.645957 5.732600 6.940005 30 H 1.083766 2.150827 2.716042 3.895921 4.865382 6 7 8 9 10 6 C 0.000000 7 C 1.399274 0.000000 8 C 2.419476 1.383889 0.000000 9 H 3.397533 2.138468 1.083567 0.000000 10 H 2.137296 1.082484 2.150641 2.475838 0.000000 11 C 1.496099 2.491907 3.774096 4.630021 2.657022 12 O 2.361480 2.795842 4.179328 4.824540 2.456639 13 C 2.595228 3.866544 5.014482 5.968532 4.165057 14 H 2.886158 4.199948 5.211853 6.208132 4.629409 15 H 3.489749 4.621418 5.873166 6.758393 4.705667 16 H 2.887147 4.201835 5.214304 6.205948 4.628728 17 H 2.157987 3.392209 3.855943 4.939442 4.280760 18 H 3.398771 3.857838 3.387431 4.285816 4.940196 19 C 6.516993 5.775224 4.420106 4.110595 6.450420 20 C 7.135488 6.537238 5.184950 4.998457 7.303099 21 C 6.531390 6.118968 4.852605 4.889111 6.982153 22 C 5.174971 4.850767 3.671344 3.912281 5.768805 23 H 4.994884 4.894386 3.917083 4.346019 5.855342 24 H 7.280108 6.968060 5.758043 5.841017 7.852080 25 C 8.642188 8.027417 6.664832 6.401288 8.762473 26 H 9.106963 8.353024 6.972553 6.551329 8.987585 27 H 9.065831 8.556684 7.227646 7.059464 9.344562 28 H 9.113744 8.535395 7.186291 6.943979 9.282650 29 H 7.256814 6.423470 5.099324 4.650279 6.994040 30 H 4.961272 4.083621 2.864450 2.533186 4.644169 11 12 13 14 15 11 C 0.000000 12 O 1.216561 0.000000 13 C 1.516397 2.375512 0.000000 14 H 2.163378 3.096733 1.093100 0.000000 15 H 2.130712 2.479535 1.087789 1.779902 0.000000 16 H 2.163295 3.095728 1.093102 1.762118 1.779866 17 H 2.774770 3.981358 2.628607 2.410934 3.709311 18 H 4.680496 5.735723 4.995556 4.760469 6.082798 19 C 7.984942 8.536480 8.961787 8.837575 9.949220 20 C 8.630885 9.285880 9.489350 9.380078 10.520042 21 C 8.013014 8.766163 8.749689 8.685242 9.800808 22 C 6.646579 7.427982 7.374289 7.348482 8.421627 23 H 6.392029 7.251771 6.972725 6.999620 8.021888 24 H 8.731817 9.533597 9.368643 9.317466 10.427218 25 C 10.137596 10.786186 10.981031 10.846344 12.017651 26 H 10.589903 11.141432 11.537523 11.428881 12.545085 27 H 10.553873 11.266517 11.305637 11.069602 12.358521 28 H 10.604779 11.274475 11.412353 11.334349 12.455003 29 H 8.685528 9.154092 9.719209 9.566762 10.674515 30 H 6.329026 6.746107 7.436698 7.326274 8.340582 16 17 18 19 20 16 H 0.000000 17 H 2.419199 0.000000 18 H 4.770600 2.445841 0.000000 19 C 9.026214 6.932484 4.859853 0.000000 20 C 9.400075 7.258127 4.967166 1.396140 0.000000 21 C 8.524457 6.421305 4.088736 2.389998 1.395978 22 C 7.148622 5.091957 2.864411 2.766590 2.426735 23 H 6.601280 4.648854 2.541382 3.850261 3.401587 24 H 9.035653 6.972153 4.632613 3.377332 2.148394 25 C 10.873734 8.701381 6.351370 2.528965 1.507381 26 H 11.500181 9.378618 7.110096 2.700471 2.160048 27 H 11.212068 8.938603 6.544096 3.043271 2.157236 28 H 11.209924 9.097829 6.731839 3.393214 2.159728 29 H 9.868328 7.796037 5.810597 1.084833 2.148593 30 H 7.702197 5.810754 4.329612 2.141432 3.401734 21 22 23 24 25 21 C 0.000000 22 C 1.388865 0.000000 23 H 2.141572 1.083871 0.000000 24 H 1.084803 2.140004 2.453238 0.000000 25 C 2.529427 3.811071 4.670295 2.731647 0.000000 26 H 3.385834 4.553530 5.484957 3.705194 1.091604 27 H 3.062212 4.304378 5.127740 3.180431 1.094721 28 H 2.690598 4.061866 4.744819 2.483071 1.091486 29 H 3.377385 3.851341 4.935057 4.280258 2.730658 30 H 3.850598 3.382294 4.284516 4.935340 4.669537 26 27 28 29 30 26 H 0.000000 27 H 1.761288 0.000000 28 H 1.767388 1.761564 0.000000 29 H 2.504988 3.141715 3.719733 0.000000 30 H 4.757295 5.101648 5.495341 2.452838 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2307629 0.2014164 0.1897645 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4385669460 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.20D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.30D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000122 0.000312 0.000113 Rot= 1.000000 -0.000045 -0.000008 -0.000020 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) = -655.458804735 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0043 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 0.000511492 -0.000902801 -0.001103673 2 6 -0.000417695 0.001483732 0.000987810 3 6 -0.000783054 -0.000863702 0.001426390 4 6 0.000700353 0.000286582 -0.001310143 5 6 -0.000002761 0.000004800 -0.000001611 6 6 -0.000004392 -0.000003910 -0.000002458 7 6 0.000004835 0.000000026 0.000003508 8 6 -0.000006379 -0.000000707 -0.000001716 9 1 -0.000002287 -0.000000199 0.000000146 10 1 0.000000539 0.000000794 -0.000000876 11 6 0.000003068 -0.000001906 0.000000749 12 8 -0.000001629 0.000001977 -0.000000000 13 6 0.000001432 -0.000000472 -0.000001598 14 1 -0.000000391 0.000000945 0.000001587 15 1 -0.000001336 -0.000000542 0.000001487 16 1 -0.000001368 0.000000287 0.000001017 17 1 0.000000793 -0.000001749 0.000001740 18 1 0.000003519 -0.000002203 0.000001019 19 6 0.000000207 -0.000006530 0.000001747 20 6 0.000002342 0.000004059 -0.000002579 21 6 0.000000486 -0.000003239 0.000002474 22 6 -0.000002172 0.000004186 -0.000001498 23 1 -0.000006997 0.000000888 -0.000000984 24 1 0.000000655 0.000000582 -0.000001043 25 6 -0.000007251 0.000001077 -0.000000375 26 1 0.000002021 -0.000000144 -0.000001390 27 1 0.000002552 -0.000000256 -0.000000503 28 1 0.000001006 -0.000000958 -0.000000488 29 1 0.000000396 0.000000947 -0.000000516 30 1 0.000002012 -0.000001563 0.000001779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483732 RMS 0.000354805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001407152 RMS 0.000179674 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 20 out of 31 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=-5.23D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.93D-03 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00004 0.00137 0.00421 0.01363 0.01591 Eigenvalues --- 0.01641 0.01742 0.01794 0.01957 0.02098 Eigenvalues --- 0.02143 0.02161 0.02193 0.02227 0.02267 Eigenvalues --- 0.02328 0.02432 0.02507 0.02616 0.02665 Eigenvalues --- 0.02713 0.03560 0.06598 0.06765 0.07017 Eigenvalues --- 0.07134 0.12242 0.12805 0.13625 0.14405 Eigenvalues --- 0.14478 0.14887 0.15213 0.15471 0.15875 Eigenvalues --- 0.15983 0.16005 0.16024 0.16047 0.16168 Eigenvalues --- 0.18476 0.19841 0.20308 0.20797 0.22219 Eigenvalues --- 0.22235 0.22974 0.23153 0.23655 0.25080 Eigenvalues --- 0.27324 0.27570 0.30573 0.31377 0.31784 Eigenvalues --- 0.32038 0.32270 0.33971 0.34211 0.34459 Eigenvalues --- 0.34503 0.34575 0.34835 0.35111 0.35358 Eigenvalues --- 0.35411 0.35583 0.35681 0.35871 0.35932 Eigenvalues --- 0.36174 0.37969 0.42117 0.42597 0.43090 Eigenvalues --- 0.44178 0.45514 0.46202 0.46608 0.47789 Eigenvalues --- 0.48392 0.50293 0.892051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.37D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41396 0.41206 0.40745 0.40592 0.40556 D61 A38 A39 A51 A49 1 0.40402 0.00703 -0.00685 -0.00597 0.00521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.13168107D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.04001 -1.14647 0.10646 Iteration 1 RMS(Cart)= 0.00061811 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64341 -0.00001 -0.00002 0.00000 -0.00002 2.64339 R2 2.62421 -0.00000 0.00001 0.00001 0.00001 2.62422 R3 2.04802 0.00000 -0.00001 0.00001 0.00000 2.04803 R4 2.79995 0.00001 0.00015 -0.00013 0.00002 2.79997 R5 2.64307 0.00000 0.00004 -0.00001 0.00003 2.64310 R6 2.64419 0.00000 0.00000 -0.00000 0.00000 2.64419 R7 2.65041 -0.00000 0.00002 -0.00002 0.00000 2.65041 R8 2.62301 -0.00000 -0.00001 0.00000 -0.00001 2.62300 R9 2.04733 -0.00000 -0.00002 0.00002 -0.00001 2.04733 R10 2.64162 0.00000 0.00001 -0.00001 0.00000 2.64162 R11 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R12 2.64424 -0.00000 0.00000 -0.00001 -0.00001 2.64424 R13 2.82722 0.00000 -0.00002 0.00002 0.00001 2.82722 R14 2.61517 0.00000 -0.00001 0.00001 0.00001 2.61518 R15 2.04560 -0.00000 0.00001 -0.00001 -0.00000 2.04560 R16 2.04765 0.00000 -0.00001 0.00001 -0.00000 2.04765 R17 2.29897 -0.00000 0.00000 -0.00000 -0.00000 2.29896 R18 2.86557 0.00000 -0.00001 0.00001 0.00000 2.86558 R19 2.06566 0.00000 0.00001 -0.00001 0.00000 2.06566 R20 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R21 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R22 2.63832 0.00000 -0.00001 -0.00001 -0.00002 2.63831 R23 2.05004 -0.00000 -0.00000 -0.00000 -0.00000 2.05003 R24 2.63802 0.00000 0.00002 -0.00000 0.00002 2.63803 R25 2.84854 0.00000 -0.00003 0.00003 0.00000 2.84854 R26 2.62457 -0.00000 -0.00003 0.00001 -0.00002 2.62455 R27 2.04998 0.00000 0.00001 -0.00001 0.00000 2.04999 R28 2.04822 -0.00000 -0.00002 0.00001 -0.00001 2.04821 R29 2.06283 -0.00000 -0.00002 0.00000 -0.00001 2.06282 R30 2.06872 -0.00000 0.00001 -0.00001 -0.00000 2.06872 R31 2.06261 -0.00000 0.00001 -0.00000 0.00001 2.06262 A1 2.11084 0.00000 0.00004 -0.00001 0.00003 2.11087 A2 2.08633 -0.00000 0.00005 -0.00007 -0.00001 2.08632 A3 2.08589 0.00000 -0.00010 0.00008 -0.00002 2.08587 A4 2.11187 -0.00002 -0.00001 -0.00005 -0.00006 2.11181 A5 2.05684 0.00001 -0.00007 0.00004 -0.00003 2.05681 A6 2.11424 0.00002 0.00008 0.00000 0.00009 2.11433 A7 2.10997 0.00002 0.00021 -0.00012 0.00010 2.11007 A8 2.11188 -0.00002 -0.00017 0.00009 -0.00009 2.11179 A9 2.06104 0.00001 -0.00004 0.00003 -0.00001 2.06103 A10 2.11074 -0.00001 0.00001 -0.00000 0.00000 2.11074 A11 2.08481 0.00000 0.00009 -0.00008 0.00001 2.08483 A12 2.08745 0.00000 -0.00010 0.00008 -0.00002 2.08743 A13 2.10738 -0.00000 0.00001 -0.00001 0.00000 2.10738 A14 2.07459 0.00000 -0.00000 0.00002 0.00001 2.07460 A15 2.10116 -0.00000 -0.00001 -0.00001 -0.00002 2.10115 A16 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A17 2.14315 -0.00000 0.00001 -0.00001 -0.00001 2.14314 A18 2.07243 -0.00000 -0.00001 0.00001 0.00000 2.07243 A19 2.10766 -0.00000 -0.00003 0.00002 -0.00001 2.10765 A20 2.06551 0.00000 -0.00001 0.00001 -0.00000 2.06551 A21 2.11000 0.00000 0.00004 -0.00003 0.00001 2.11001 A22 2.11191 -0.00000 0.00005 -0.00004 0.00001 2.11193 A23 2.08271 0.00000 0.00003 -0.00005 -0.00001 2.08270 A24 2.08834 0.00000 -0.00008 0.00008 0.00000 2.08834 A25 2.10654 -0.00000 0.00001 -0.00001 -0.00000 2.10654 A26 2.07636 -0.00000 -0.00001 0.00001 -0.00000 2.07636 A27 2.10028 0.00000 -0.00000 0.00000 0.00000 2.10029 A28 1.93662 0.00000 -0.00003 0.00003 0.00000 1.93662 A29 1.89700 -0.00000 -0.00001 0.00001 -0.00000 1.89700 A30 1.93650 0.00000 0.00002 -0.00002 -0.00000 1.93650 A31 1.90938 -0.00000 -0.00001 -0.00000 -0.00001 1.90937 A32 1.87479 -0.00000 -0.00000 -0.00000 -0.00001 1.87478 A33 1.90932 0.00000 0.00003 -0.00002 0.00001 1.90934 A34 2.11647 -0.00000 0.00001 -0.00002 -0.00001 2.11647 A35 2.08150 0.00000 0.00000 0.00001 0.00001 2.08151 A36 2.08520 0.00000 -0.00001 0.00001 -0.00000 2.08519 A37 2.05489 -0.00000 -0.00004 0.00002 -0.00001 2.05487 A38 2.11364 -0.00000 0.00006 -0.00002 0.00004 2.11368 A39 2.11448 0.00000 -0.00003 0.00000 -0.00002 2.11446 A40 2.11613 0.00000 0.00001 0.00001 0.00002 2.11614 A41 2.08515 -0.00000 0.00001 -0.00001 -0.00000 2.08515 A42 2.08188 -0.00000 -0.00002 0.00000 -0.00002 2.08187 A43 2.11115 -0.00001 0.00004 -0.00004 0.00000 2.11115 A44 2.08598 0.00001 0.00008 -0.00005 0.00003 2.08601 A45 2.08569 -0.00000 -0.00013 0.00009 -0.00004 2.08566 A46 1.94470 -0.00000 -0.00000 -0.00000 -0.00000 1.94469 A47 1.93742 -0.00000 -0.00001 0.00000 -0.00001 1.93741 A48 1.94437 -0.00000 0.00002 -0.00003 -0.00000 1.94437 A49 1.87335 0.00000 0.00003 0.00001 0.00004 1.87339 A50 1.88687 0.00000 0.00000 -0.00000 -0.00000 1.88687 A51 1.87392 0.00000 -0.00005 0.00002 -0.00003 1.87390 D1 3.12316 0.00029 0.00013 -0.00008 0.00005 3.12321 D2 0.00448 -0.00024 0.00014 -0.00004 0.00010 0.00457 D3 -0.00130 0.00032 0.00017 -0.00016 0.00001 -0.00129 D4 -3.11999 -0.00021 0.00018 -0.00012 0.00006 -3.11993 D5 -0.00052 0.00011 -0.00006 0.00003 -0.00003 -0.00056 D6 -3.13638 0.00007 -0.00003 0.00001 -0.00002 -3.13640 D7 3.12395 0.00007 -0.00010 0.00010 0.00000 3.12395 D8 -0.01191 0.00004 -0.00007 0.00009 0.00002 -0.01189 D9 -2.30383 -0.00141 -0.00000 0.00000 -0.00000 -2.30384 D10 0.81102 -0.00086 0.00009 -0.00010 -0.00002 0.81100 D11 0.81410 -0.00086 -0.00001 -0.00005 -0.00006 0.81404 D12 -2.35423 -0.00031 0.00008 -0.00015 -0.00007 -2.35430 D13 -0.00975 0.00024 -0.00014 0.00004 -0.00010 -0.00985 D14 -3.12224 0.00021 -0.00006 -0.00004 -0.00010 -3.12234 D15 -3.12840 -0.00029 -0.00013 0.00008 -0.00005 -3.12845 D16 0.04229 -0.00032 -0.00005 0.00000 -0.00005 0.04224 D17 3.12412 0.00028 0.00009 -0.00007 0.00001 3.12413 D18 0.00299 0.00032 0.00011 -0.00015 -0.00004 0.00295 D19 0.00850 -0.00024 0.00000 0.00002 0.00003 0.00853 D20 -3.11263 -0.00021 0.00003 -0.00005 -0.00002 -3.11265 D21 -3.12458 -0.00029 -0.00004 0.00001 -0.00003 -3.12461 D22 0.03980 -0.00032 -0.00006 0.00004 -0.00002 0.03978 D23 -0.00900 0.00025 0.00005 -0.00009 -0.00004 -0.00904 D24 -3.12780 0.00021 0.00003 -0.00006 -0.00003 -3.12783 D25 -0.00367 0.00010 -0.00004 0.00004 0.00000 -0.00367 D26 -3.13415 0.00007 0.00005 -0.00005 0.00000 -3.13415 D27 3.11743 0.00007 -0.00007 0.00011 0.00005 3.11748 D28 -0.01305 0.00004 0.00003 0.00002 0.00005 -0.01300 D29 -0.00091 0.00004 0.00003 -0.00005 -0.00002 -0.00093 D30 -3.14112 -0.00001 0.00008 -0.00010 -0.00003 -3.14114 D31 3.12940 0.00008 -0.00007 0.00005 -0.00002 3.12938 D32 -0.01081 0.00003 -0.00002 -0.00001 -0.00003 -0.01083 D33 0.00043 -0.00004 0.00003 -0.00002 0.00001 0.00043 D34 3.13540 -0.00008 -0.00004 0.00003 -0.00002 3.13538 D35 3.14069 0.00000 -0.00002 0.00003 0.00001 3.14070 D36 -0.00752 -0.00003 -0.00009 0.00008 -0.00001 -0.00753 D37 -3.14036 0.00002 -0.00015 0.00012 -0.00003 -3.14039 D38 0.00104 0.00002 -0.00014 0.00011 -0.00003 0.00101 D39 0.00262 -0.00002 -0.00010 0.00007 -0.00004 0.00259 D40 -3.13916 -0.00002 -0.00009 0.00005 -0.00004 -3.13920 D41 0.00465 -0.00011 -0.00007 0.00009 0.00002 0.00467 D42 3.12338 -0.00007 -0.00004 0.00006 0.00002 3.12339 D43 -3.13016 -0.00007 0.00000 0.00004 0.00005 -3.13011 D44 -0.01143 -0.00003 0.00003 0.00001 0.00004 -0.01139 D45 1.04003 0.00000 0.00015 -0.00014 0.00001 1.04004 D46 3.14030 -0.00000 0.00012 -0.00012 -0.00000 3.14030 D47 -1.04276 0.00000 0.00016 -0.00014 0.00002 -1.04275 D48 -2.10175 0.00000 0.00016 -0.00015 0.00000 -2.10175 D49 -0.00149 -0.00000 0.00013 -0.00013 -0.00000 -0.00149 D50 2.09864 0.00000 0.00017 -0.00016 0.00001 2.09865 D51 0.00163 0.00004 -0.00001 -0.00001 -0.00002 0.00160 D52 -3.11989 -0.00000 0.00001 -0.00001 0.00000 -3.11988 D53 3.13747 0.00007 -0.00005 0.00001 -0.00004 3.13743 D54 0.01596 0.00003 -0.00003 0.00001 -0.00002 0.01595 D55 -0.00693 -0.00004 0.00001 0.00001 0.00002 -0.00691 D56 3.12699 -0.00007 -0.00001 0.00003 0.00002 3.12701 D57 3.11458 0.00000 -0.00001 0.00000 -0.00001 3.11457 D58 -0.03469 -0.00003 -0.00003 0.00003 -0.00000 -0.03469 D59 -0.54956 0.00002 0.00216 0.00008 0.00224 -0.54732 D60 1.53737 0.00002 0.00219 0.00010 0.00229 1.53965 D61 -2.65838 0.00002 0.00214 0.00011 0.00224 -2.65614 D62 2.61280 -0.00002 0.00218 0.00009 0.00226 2.61507 D63 -1.58346 -0.00002 0.00221 0.00010 0.00231 -1.58114 D64 0.50398 -0.00002 0.00216 0.00011 0.00227 0.50625 D65 0.01124 -0.00011 0.00007 -0.00002 0.00005 0.01129 D66 3.12374 -0.00007 -0.00001 0.00006 0.00005 3.12378 D67 -3.12269 -0.00007 0.00009 -0.00005 0.00004 -3.12265 D68 -0.01020 -0.00004 0.00001 0.00003 0.00004 -0.01015 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004134 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-9.975006D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947974 -1.021401 1.559463 2 6 0 0.067390 -0.103414 1.271293 3 6 0 1.382752 -0.182890 1.948698 4 6 0 1.971633 0.955351 2.510401 5 6 0 3.194148 0.877943 3.163164 6 6 0 3.866183 -0.342281 3.279391 7 6 0 3.277436 -1.483508 2.723573 8 6 0 2.058262 -1.405693 2.073407 9 1 0 1.626720 -2.297606 1.634793 10 1 0 3.802294 -2.426320 2.809589 11 6 0 5.184670 -0.478312 3.973230 12 8 0 5.736855 -1.559538 4.051054 13 6 0 5.825803 0.754592 4.580157 14 1 0 5.175566 1.201136 5.336901 15 1 0 6.769329 0.466933 5.038736 16 1 0 6.010065 1.515220 3.817030 17 1 0 3.615813 1.778279 3.591490 18 1 0 1.456141 1.906377 2.450658 19 6 0 -2.187628 -0.932816 0.939912 20 6 0 -2.463364 0.072575 0.011288 21 6 0 -1.448810 0.987289 -0.276392 22 6 0 -0.209215 0.907236 0.344826 23 1 0 0.563690 1.622345 0.087917 24 1 0 -1.628057 1.771803 -1.003861 25 6 0 -3.819144 0.182034 -0.638391 26 1 0 -4.286624 -0.797720 -0.752969 27 1 0 -4.494672 0.797315 -0.035480 28 1 0 -3.751849 0.643350 -1.625312 29 1 0 -2.957044 -1.656416 1.187416 30 1 0 -0.770061 -1.803544 2.288265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398823 0.000000 3 C 2.507367 1.481679 0.000000 4 C 3.651840 2.506494 1.399244 0.000000 5 C 4.830791 3.784026 2.425170 1.388032 0.000000 6 C 5.157080 4.303527 2.821981 2.421676 1.397886 7 C 4.407129 3.783935 2.425255 2.774634 2.403462 8 C 3.073967 2.510555 1.402538 2.402706 2.773590 9 H 2.874617 2.716269 2.151762 3.386352 3.857053 10 H 5.108979 4.659587 3.410029 3.857011 3.378315 11 C 6.612907 5.798928 4.317474 3.810362 2.541222 12 O 7.154339 6.479985 5.027253 4.782800 3.632495 13 C 7.626454 6.696571 5.248252 4.379363 2.991436 14 H 7.530369 6.657663 5.270757 4.279568 2.958987 15 H 8.595187 7.709403 6.243862 5.445081 4.058154 16 H 7.742439 6.664543 5.271268 4.281316 2.960245 17 H 5.726735 4.638468 3.395808 2.132907 1.082529 18 H 3.891771 2.712709 2.149973 1.083398 2.141497 19 C 1.388680 2.425454 3.785189 4.830224 6.097968 20 C 2.426939 2.832544 4.314097 5.166630 6.526131 21 C 2.766954 2.425660 3.786567 4.412104 5.779235 22 C 2.395986 1.398666 2.509012 3.073781 4.418911 23 H 3.382303 2.150568 2.718868 2.880211 4.114680 24 H 3.851640 3.401075 4.647946 5.096508 6.435584 25 C 3.810830 4.339760 5.821161 6.636717 8.007645 26 H 4.067426 4.851509 6.310218 7.272457 8.608478 27 H 4.293091 4.830257 6.280277 6.951229 8.328011 28 H 4.558059 4.851244 6.310337 7.068219 8.439870 29 H 2.139632 3.400890 4.645929 5.732667 6.940008 30 H 1.083769 2.150813 2.715959 3.895861 4.865262 6 7 8 9 10 6 C 0.000000 7 C 1.399270 0.000000 8 C 2.419468 1.383892 0.000000 9 H 3.397528 2.138471 1.083567 0.000000 10 H 2.137291 1.082483 2.150649 2.475851 0.000000 11 C 1.496103 2.491908 3.774095 4.630025 2.657021 12 O 2.361481 2.795842 4.179331 4.824549 2.456638 13 C 2.595232 3.866545 5.014478 5.968532 4.165057 14 H 2.886168 4.199964 5.211865 6.208148 4.629429 15 H 3.489753 4.621420 5.873164 6.758397 4.705667 16 H 2.887143 4.201819 5.214279 6.205926 4.628707 17 H 2.157977 3.392202 3.855933 4.939432 4.280747 18 H 3.398759 3.857838 3.387429 4.285814 4.940195 19 C 6.516941 5.775087 4.419955 4.110324 6.450226 20 C 7.135529 6.537176 5.184854 4.998231 7.302975 21 C 6.531501 6.118989 4.852574 4.888972 6.982128 22 C 5.175117 4.850859 3.671387 3.912247 5.768870 23 H 4.995170 4.894632 3.917261 4.346133 5.855574 24 H 7.280266 6.968118 5.758038 5.840904 7.852093 25 C 8.642232 8.027345 6.664729 6.401047 8.762328 26 H 9.106900 8.352943 6.972490 6.551237 8.987478 27 H 9.065922 8.556879 7.227834 7.059729 9.344832 28 H 9.113835 8.535055 7.185853 6.943091 9.282042 29 H 7.256703 6.423271 5.099131 4.649963 6.993772 30 H 4.961087 4.083398 2.864238 2.532919 4.643927 11 12 13 14 15 11 C 0.000000 12 O 1.216559 0.000000 13 C 1.516398 2.375513 0.000000 14 H 2.163383 3.096735 1.093102 0.000000 15 H 2.130712 2.479537 1.087788 1.779898 0.000000 16 H 2.163295 3.095731 1.093102 1.762114 1.779874 17 H 2.774750 3.981337 2.628584 2.410888 3.709287 18 H 4.680480 5.735708 4.995530 4.760450 6.082771 19 C 7.984884 8.536359 8.961796 8.837640 9.949207 20 C 8.630926 9.285855 9.489468 9.380248 10.520141 21 C 8.013135 8.766236 8.749869 8.685456 9.800977 22 C 6.646733 7.428112 7.374468 7.348678 8.421801 23 H 6.392330 7.252067 6.973023 6.999904 8.022190 24 H 8.731993 9.533726 9.368885 9.317736 10.427452 25 C 10.137641 10.786152 10.981168 10.846542 12.017765 26 H 10.589825 11.141326 11.537464 11.428691 12.545010 27 H 10.553987 11.266706 11.305668 11.069735 12.358581 28 H 10.604865 11.274278 11.412784 11.335002 12.455354 29 H 8.685401 9.153889 9.719158 9.566774 10.674437 30 H 6.328836 6.745882 7.436548 7.326169 8.340417 16 17 18 19 20 16 H 0.000000 17 H 2.419197 0.000000 18 H 4.770555 2.445831 0.000000 19 C 9.026232 6.932591 4.860084 0.000000 20 C 9.400208 7.258352 4.967482 1.396132 0.000000 21 C 8.524649 6.421572 4.089042 2.389990 1.395988 22 C 7.148797 5.092189 2.864651 2.766593 2.426746 23 H 6.601573 4.649172 2.541592 3.850259 3.401576 24 H 9.035914 6.972479 4.632935 3.377327 2.148405 25 C 10.873891 8.701636 6.351709 2.528987 1.507382 26 H 11.500278 9.378625 7.110184 2.699978 2.160041 27 H 11.211901 8.938521 6.543934 3.044206 2.157231 28 H 11.210451 9.098655 6.732899 3.392855 2.159731 29 H 9.868292 7.796098 5.810807 1.084830 2.148582 30 H 7.702040 5.810657 4.329649 2.141430 3.401724 21 22 23 24 25 21 C 0.000000 22 C 1.388854 0.000000 23 H 2.141536 1.083867 0.000000 24 H 1.084806 2.139987 2.453176 0.000000 25 C 2.529419 3.811065 4.670252 2.731629 0.000000 26 H 3.386233 4.553822 5.485376 3.705857 1.091597 27 H 3.061275 4.303702 5.126688 3.178816 1.094720 28 H 2.691072 4.062183 4.745257 2.483969 1.091492 29 H 3.377378 3.851341 4.935052 4.280256 2.730693 30 H 3.850574 3.382282 4.284524 4.935318 4.669555 26 27 28 29 30 26 H 0.000000 27 H 1.761309 0.000000 28 H 1.767385 1.761550 0.000000 29 H 2.504044 3.143337 3.719150 0.000000 30 H 4.756785 5.102645 5.494947 2.452837 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2307863 0.2014147 0.1897626 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4367061038 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.20D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.30D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000014 0.000175 0.000001 Rot= 1.000000 -0.000028 -0.000000 -0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.458804747 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0043 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 0.000513617 -0.000911729 -0.001102305 2 6 -0.000424134 0.001493824 0.000997424 3 6 -0.000783826 -0.000870282 0.001421232 4 6 0.000695271 0.000289465 -0.001317331 5 6 0.000000155 0.000001078 0.000000104 6 6 -0.000001465 -0.000001926 -0.000000395 7 6 0.000001399 0.000001470 0.000001232 8 6 -0.000001492 -0.000001435 -0.000000995 9 1 -0.000000638 -0.000000160 -0.000000615 10 1 -0.000000326 -0.000000533 -0.000000087 11 6 0.000000364 0.000000240 0.000000442 12 8 -0.000000209 0.000000114 0.000000160 13 6 -0.000000530 -0.000000497 -0.000000123 14 1 -0.000000286 0.000000089 0.000000862 15 1 -0.000000489 -0.000000272 0.000000754 16 1 -0.000000285 0.000000191 0.000000799 17 1 -0.000000376 -0.000000340 0.000000739 18 1 -0.000000373 -0.000000033 0.000000846 19 6 -0.000001488 -0.000001096 -0.000000519 20 6 0.000003896 0.000001690 0.000000117 21 6 -0.000002684 -0.000001109 0.000000573 22 6 0.000002910 0.000000488 0.000000608 23 1 -0.000000728 0.000000259 -0.000000585 24 1 0.000000260 0.000000548 -0.000000340 25 6 -0.000003905 0.000001798 -0.000000754 26 1 0.000001235 -0.000000244 -0.000000888 27 1 0.000001351 -0.000000574 -0.000000452 28 1 0.000000789 -0.000000359 -0.000000849 29 1 0.000000695 -0.000000102 -0.000000265 30 1 0.000001291 -0.000000562 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493824 RMS 0.000356070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001408040 RMS 0.000179747 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 20 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.20D-08 DEPred=-9.98D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.57D-03 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00004 0.00137 0.00422 0.01346 0.01591 Eigenvalues --- 0.01630 0.01747 0.01794 0.01916 0.02086 Eigenvalues --- 0.02143 0.02161 0.02193 0.02230 0.02263 Eigenvalues --- 0.02343 0.02433 0.02509 0.02616 0.02666 Eigenvalues --- 0.02731 0.03560 0.06572 0.06763 0.07017 Eigenvalues --- 0.07139 0.12425 0.12883 0.13591 0.14273 Eigenvalues --- 0.14429 0.14876 0.15235 0.15540 0.15832 Eigenvalues --- 0.15930 0.15995 0.16025 0.16044 0.16216 Eigenvalues --- 0.18474 0.20074 0.20424 0.20746 0.21578 Eigenvalues --- 0.22236 0.22638 0.22980 0.23187 0.23935 Eigenvalues --- 0.25553 0.27568 0.30329 0.31091 0.31855 Eigenvalues --- 0.31939 0.32177 0.33973 0.34208 0.34464 Eigenvalues --- 0.34475 0.34553 0.34679 0.35112 0.35346 Eigenvalues --- 0.35400 0.35582 0.35682 0.35856 0.35872 Eigenvalues --- 0.36095 0.36904 0.42119 0.42550 0.43044 Eigenvalues --- 0.44837 0.45520 0.46207 0.46583 0.47724 Eigenvalues --- 0.48114 0.50329 0.891781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.43D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41387 0.41208 0.40728 0.40603 0.40549 D61 A38 A39 A51 A49 1 0.40424 0.00696 -0.00689 -0.00576 0.00539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.21082821D-09. 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: 1.06755 -0.06755 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005068 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64339 -0.00000 -0.00000 -0.00000 -0.00000 2.64339 R2 2.62422 0.00000 0.00000 0.00000 0.00000 2.62423 R3 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R4 2.79997 -0.00000 0.00000 -0.00000 -0.00000 2.79997 R5 2.64310 -0.00000 0.00000 -0.00000 0.00000 2.64310 R6 2.64419 -0.00000 0.00000 -0.00000 -0.00000 2.64418 R7 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R8 2.62300 0.00000 -0.00000 0.00000 0.00000 2.62300 R9 2.04733 0.00000 -0.00000 0.00000 0.00000 2.04733 R10 2.64162 0.00000 0.00000 0.00000 0.00000 2.64162 R11 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R12 2.64424 0.00000 -0.00000 -0.00000 -0.00000 2.64423 R13 2.82722 0.00000 0.00000 -0.00000 -0.00000 2.82722 R14 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R15 2.04560 0.00000 -0.00000 0.00000 0.00000 2.04560 R16 2.04765 0.00000 -0.00000 0.00000 0.00000 2.04765 R17 2.29896 -0.00000 -0.00000 0.00000 0.00000 2.29896 R18 2.86558 -0.00000 0.00000 -0.00000 -0.00000 2.86558 R19 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R20 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R21 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R22 2.63831 0.00000 -0.00000 0.00000 0.00000 2.63831 R23 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05003 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.84854 0.00000 0.00000 0.00001 0.00001 2.84855 R26 2.62455 0.00000 -0.00000 0.00000 0.00000 2.62456 R27 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R28 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R29 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R30 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 R31 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A1 2.11087 -0.00001 0.00000 -0.00000 0.00000 2.11087 A2 2.08632 0.00000 -0.00000 -0.00001 -0.00001 2.08631 A3 2.08587 0.00000 -0.00000 0.00001 0.00000 2.08588 A4 2.11181 -0.00000 -0.00000 -0.00001 -0.00001 2.11180 A5 2.05681 0.00001 -0.00000 0.00001 0.00000 2.05682 A6 2.11433 0.00000 0.00001 0.00000 0.00001 2.11434 A7 2.11007 0.00000 0.00001 0.00001 0.00002 2.11009 A8 2.11179 -0.00000 -0.00001 -0.00002 -0.00002 2.11177 A9 2.06103 0.00001 -0.00000 0.00001 0.00001 2.06103 A10 2.11074 -0.00001 0.00000 -0.00000 -0.00000 2.11074 A11 2.08483 0.00000 0.00000 0.00000 0.00000 2.08483 A12 2.08743 0.00000 -0.00000 0.00000 -0.00000 2.08743 A13 2.10738 -0.00000 0.00000 -0.00000 -0.00000 2.10738 A14 2.07460 -0.00000 0.00000 0.00000 0.00000 2.07461 A15 2.10115 0.00000 -0.00000 -0.00000 -0.00000 2.10114 A16 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A17 2.14314 -0.00000 -0.00000 -0.00000 -0.00000 2.14314 A18 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A19 2.10765 -0.00000 -0.00000 -0.00000 -0.00000 2.10764 A20 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 A21 2.11001 0.00000 0.00000 -0.00000 -0.00000 2.11001 A22 2.11193 -0.00001 0.00000 -0.00000 -0.00000 2.11192 A23 2.08270 0.00000 -0.00000 -0.00000 -0.00000 2.08269 A24 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A25 2.10654 -0.00000 -0.00000 -0.00000 -0.00000 2.10654 A26 2.07636 0.00000 -0.00000 0.00000 0.00000 2.07636 A27 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A28 1.93662 0.00000 0.00000 0.00000 0.00000 1.93662 A29 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A30 1.93650 0.00000 -0.00000 0.00000 0.00000 1.93650 A31 1.90937 -0.00000 -0.00000 -0.00000 -0.00000 1.90937 A32 1.87478 -0.00000 -0.00000 -0.00000 -0.00000 1.87478 A33 1.90934 0.00000 0.00000 0.00000 0.00000 1.90934 A34 2.11647 -0.00000 -0.00000 -0.00000 -0.00000 2.11646 A35 2.08151 -0.00000 0.00000 -0.00000 -0.00000 2.08151 A36 2.08519 0.00000 -0.00000 0.00001 0.00001 2.08520 A37 2.05487 0.00000 -0.00000 0.00000 0.00000 2.05488 A38 2.11368 -0.00000 0.00000 -0.00000 0.00000 2.11368 A39 2.11446 -0.00000 -0.00000 -0.00000 -0.00000 2.11445 A40 2.11614 0.00000 0.00000 0.00000 0.00000 2.11615 A41 2.08515 -0.00000 -0.00000 0.00000 0.00000 2.08515 A42 2.08187 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A43 2.11115 -0.00001 0.00000 -0.00001 -0.00001 2.11115 A44 2.08601 0.00001 0.00000 0.00001 0.00001 2.08603 A45 2.08566 0.00000 -0.00000 -0.00000 -0.00001 2.08565 A46 1.94469 -0.00000 -0.00000 -0.00001 -0.00001 1.94469 A47 1.93741 -0.00000 -0.00000 -0.00000 -0.00000 1.93741 A48 1.94437 -0.00000 -0.00000 -0.00000 -0.00000 1.94437 A49 1.87339 0.00000 0.00000 0.00001 0.00001 1.87340 A50 1.88687 0.00000 -0.00000 -0.00000 -0.00000 1.88687 A51 1.87390 0.00000 -0.00000 0.00001 0.00001 1.87390 D1 3.12321 0.00028 0.00000 -0.00001 -0.00001 3.12320 D2 0.00457 -0.00025 0.00001 -0.00000 0.00000 0.00457 D3 -0.00129 0.00032 0.00000 0.00000 0.00000 -0.00129 D4 -3.11993 -0.00021 0.00000 0.00001 0.00001 -3.11992 D5 -0.00056 0.00011 -0.00000 -0.00000 -0.00000 -0.00056 D6 -3.13640 0.00007 -0.00000 0.00000 0.00000 -3.13640 D7 3.12395 0.00007 0.00000 -0.00001 -0.00001 3.12394 D8 -0.01189 0.00004 0.00000 -0.00001 -0.00001 -0.01190 D9 -2.30384 -0.00141 -0.00000 0.00000 -0.00000 -2.30384 D10 0.81100 -0.00086 -0.00000 -0.00001 -0.00001 0.81099 D11 0.81404 -0.00086 -0.00000 -0.00001 -0.00001 0.81403 D12 -2.35430 -0.00031 -0.00000 -0.00002 -0.00002 -2.35433 D13 -0.00985 0.00025 -0.00001 0.00001 0.00000 -0.00985 D14 -3.12234 0.00021 -0.00001 0.00001 0.00000 -3.12234 D15 -3.12845 -0.00029 -0.00000 0.00002 0.00001 -3.12844 D16 0.04224 -0.00032 -0.00000 0.00002 0.00001 0.04226 D17 3.12413 0.00028 0.00000 -0.00001 -0.00001 3.12412 D18 0.00295 0.00032 -0.00000 0.00001 0.00000 0.00296 D19 0.00853 -0.00025 0.00000 -0.00000 0.00000 0.00853 D20 -3.11265 -0.00021 -0.00000 0.00002 0.00002 -3.11263 D21 -3.12461 -0.00028 -0.00000 0.00002 0.00001 -3.12459 D22 0.03978 -0.00032 -0.00000 0.00001 0.00001 0.03979 D23 -0.00904 0.00025 -0.00000 0.00000 0.00000 -0.00903 D24 -3.12783 0.00021 -0.00000 -0.00000 -0.00000 -3.12784 D25 -0.00367 0.00010 0.00000 -0.00000 -0.00000 -0.00367 D26 -3.13415 0.00007 0.00000 0.00001 0.00001 -3.13414 D27 3.11748 0.00007 0.00000 -0.00002 -0.00002 3.11746 D28 -0.01300 0.00004 0.00000 -0.00001 -0.00001 -0.01301 D29 -0.00093 0.00004 -0.00000 0.00000 0.00000 -0.00093 D30 -3.14114 -0.00001 -0.00000 0.00000 -0.00000 -3.14114 D31 3.12938 0.00008 -0.00000 -0.00001 -0.00001 3.12937 D32 -0.01083 0.00003 -0.00000 -0.00001 -0.00001 -0.01085 D33 0.00043 -0.00004 0.00000 0.00000 0.00000 0.00043 D34 3.13538 -0.00008 -0.00000 0.00001 0.00000 3.13539 D35 3.14070 0.00000 0.00000 0.00000 0.00000 3.14071 D36 -0.00753 -0.00003 -0.00000 0.00001 0.00001 -0.00753 D37 -3.14039 0.00002 -0.00000 0.00001 0.00001 -3.14038 D38 0.00101 0.00002 -0.00000 0.00001 0.00001 0.00102 D39 0.00259 -0.00002 -0.00000 0.00001 0.00001 0.00260 D40 -3.13920 -0.00002 -0.00000 0.00001 0.00001 -3.13919 D41 0.00467 -0.00011 0.00000 -0.00001 -0.00000 0.00466 D42 3.12339 -0.00007 0.00000 -0.00000 0.00000 3.12339 D43 -3.13011 -0.00007 0.00000 -0.00001 -0.00001 -3.13012 D44 -0.01139 -0.00004 0.00000 -0.00000 -0.00000 -0.01139 D45 1.04004 0.00000 0.00000 -0.00000 -0.00000 1.04003 D46 3.14030 -0.00000 -0.00000 -0.00001 -0.00001 3.14029 D47 -1.04275 -0.00000 0.00000 -0.00001 -0.00001 -1.04276 D48 -2.10175 0.00000 0.00000 -0.00000 -0.00000 -2.10175 D49 -0.00149 -0.00000 -0.00000 -0.00001 -0.00001 -0.00150 D50 2.09865 -0.00000 0.00000 -0.00001 -0.00001 2.09864 D51 0.00160 0.00004 -0.00000 0.00000 0.00000 0.00160 D52 -3.11988 -0.00000 0.00000 -0.00000 -0.00000 -3.11989 D53 3.13743 0.00007 -0.00000 -0.00000 -0.00000 3.13743 D54 0.01595 0.00003 -0.00000 -0.00001 -0.00001 0.01594 D55 -0.00691 -0.00004 0.00000 0.00000 0.00000 -0.00691 D56 3.12701 -0.00007 0.00000 -0.00000 -0.00000 3.12701 D57 3.11457 0.00000 -0.00000 0.00001 0.00001 3.11458 D58 -0.03469 -0.00003 -0.00000 0.00000 0.00000 -0.03469 D59 -0.54732 0.00002 0.00015 -0.00000 0.00015 -0.54717 D60 1.53965 0.00002 0.00015 0.00000 0.00016 1.53981 D61 -2.65614 0.00002 0.00015 0.00001 0.00016 -2.65598 D62 2.61507 -0.00002 0.00015 -0.00001 0.00015 2.61521 D63 -1.58114 -0.00002 0.00016 -0.00000 0.00015 -1.58099 D64 0.50625 -0.00002 0.00015 0.00000 0.00016 0.50640 D65 0.01129 -0.00011 0.00000 -0.00001 -0.00001 0.01128 D66 3.12378 -0.00007 0.00000 -0.00001 -0.00001 3.12378 D67 -3.12265 -0.00007 0.00000 -0.00000 0.00000 -3.12265 D68 -0.01015 -0.00004 0.00000 -0.00000 0.00000 -0.01015 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-8.815025D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3887 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4817 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3987 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3992 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4025 -DE/DX = 0.0 ! ! R8 R(4,5) 1.388 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0834 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3979 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3993 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4961 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3839 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0836 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2166 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3961 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.396 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5074 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3889 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0839 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.9441 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.5371 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.5116 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9979 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.8466 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.142 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8981 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.9966 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.0882 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9367 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.4519 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.6011 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7441 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.8661 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3867 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.4653 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7929 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.7417 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7592 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3451 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.8946 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.0044 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.3297 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.6531 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6959 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9665 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3376 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9601 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6903 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9531 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.399 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4169 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3968 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2646 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2617 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4729 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7356 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1047 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1494 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2462 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4702 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2822 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.9601 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.5198 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.4993 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4228 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0056 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4041 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3375 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1099 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3663 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 178.9466 -DE/DX = 0.0003 ! ! D2 D(19,1,2,22) 0.262 -DE/DX = -0.0002 ! ! D3 D(30,1,2,3) -0.0742 -DE/DX = 0.0003 ! ! D4 D(30,1,2,22) -178.7588 -DE/DX = -0.0002 ! ! D5 D(2,1,19,20) -0.0321 -DE/DX = 0.0001 ! ! D6 D(2,1,19,29) -179.7025 -DE/DX = 0.0001 ! ! D7 D(30,1,19,20) 178.989 -DE/DX = 0.0001 ! ! D8 D(30,1,19,29) -0.6815 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -132.0001 -DE/DX = -0.0014 ! ! D10 D(1,2,3,8) 46.4671 -DE/DX = -0.0009 ! ! D11 D(22,2,3,4) 46.6411 -DE/DX = -0.0009 ! ! D12 D(22,2,3,8) -134.8917 -DE/DX = -0.0003 ! ! D13 D(1,2,22,21) -0.5643 -DE/DX = 0.0002 ! ! D14 D(1,2,22,23) -178.897 -DE/DX = 0.0002 ! ! D15 D(3,2,22,21) -179.247 -DE/DX = -0.0003 ! ! D16 D(3,2,22,23) 2.4203 -DE/DX = -0.0003 ! ! D17 D(2,3,4,5) 178.9994 -DE/DX = 0.0003 ! ! D18 D(2,3,4,18) 0.1692 -DE/DX = 0.0003 ! ! D19 D(8,3,4,5) 0.4887 -DE/DX = -0.0002 ! ! D20 D(8,3,4,18) -178.3415 -DE/DX = -0.0002 ! ! D21 D(2,3,8,7) -179.0268 -DE/DX = -0.0003 ! ! D22 D(2,3,8,9) 2.2791 -DE/DX = -0.0003 ! ! D23 D(4,3,8,7) -0.5177 -DE/DX = 0.0002 ! ! D24 D(4,3,8,9) -179.2117 -DE/DX = 0.0002 ! ! D25 D(3,4,5,6) -0.2103 -DE/DX = 0.0001 ! ! D26 D(3,4,5,17) -179.5736 -DE/DX = 0.0001 ! ! D27 D(18,4,5,6) 178.6182 -DE/DX = 0.0001 ! ! D28 D(18,4,5,17) -0.7451 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0533 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -179.9742 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.3003 -DE/DX = 0.0001 ! ! D32 D(17,5,6,11) -0.6206 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.0247 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.6442 -DE/DX = -0.0001 ! ! D35 D(11,6,7,8) 179.9489 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.4316 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.9311 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0577 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.1482 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.863 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.2675 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) 178.9573 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) -179.3422 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) -0.6524 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.5898 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9258 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.7452 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.4214 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0854 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.2437 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.0919 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.7562 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) 179.7616 -DE/DX = 0.0001 ! ! D54 D(29,19,20,25) 0.9136 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.3958 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.1647 -DE/DX = -0.0001 ! ! D57 D(25,20,21,22) 178.4516 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.9878 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -31.3591 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 88.2157 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.1856 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.8323 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -90.5929 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 29.0058 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.6466 -DE/DX = -0.0001 ! ! D66 D(20,21,22,23) 178.9797 -DE/DX = -0.0001 ! ! D67 D(24,21,22,2) -178.9147 -DE/DX = -0.0001 ! ! D68 D(24,21,22,23) -0.5817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03822967 RMS(Int)= 0.01315980 Iteration 2 RMS(Cart)= 0.00183658 RMS(Int)= 0.01314440 Iteration 3 RMS(Cart)= 0.00001779 RMS(Int)= 0.01314440 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.01314440 Iteration 1 RMS(Cart)= 0.02353811 RMS(Int)= 0.00776510 Iteration 2 RMS(Cart)= 0.01386601 RMS(Int)= 0.00865194 Iteration 3 RMS(Cart)= 0.00817424 RMS(Int)= 0.00985663 Iteration 4 RMS(Cart)= 0.00482122 RMS(Int)= 0.01072842 Iteration 5 RMS(Cart)= 0.00284449 RMS(Int)= 0.01128544 Iteration 6 RMS(Cart)= 0.00167855 RMS(Int)= 0.01162675 Iteration 7 RMS(Cart)= 0.00099064 RMS(Int)= 0.01183218 Iteration 8 RMS(Cart)= 0.00058470 RMS(Int)= 0.01195473 Iteration 9 RMS(Cart)= 0.00034511 RMS(Int)= 0.01202752 Iteration 10 RMS(Cart)= 0.00020371 RMS(Int)= 0.01207063 Iteration 11 RMS(Cart)= 0.00012024 RMS(Int)= 0.01209613 Iteration 12 RMS(Cart)= 0.00007097 RMS(Int)= 0.01211120 Iteration 13 RMS(Cart)= 0.00004189 RMS(Int)= 0.01212010 Iteration 14 RMS(Cart)= 0.00002473 RMS(Int)= 0.01212535 Iteration 15 RMS(Cart)= 0.00001460 RMS(Int)= 0.01212846 Iteration 16 RMS(Cart)= 0.00000862 RMS(Int)= 0.01213029 Iteration 17 RMS(Cart)= 0.00000509 RMS(Int)= 0.01213137 Iteration 18 RMS(Cart)= 0.00000300 RMS(Int)= 0.01213201 Iteration 19 RMS(Cart)= 0.00000177 RMS(Int)= 0.01213239 Iteration 20 RMS(Cart)= 0.00000105 RMS(Int)= 0.01213261 Iteration 21 RMS(Cart)= 0.00000062 RMS(Int)= 0.01213274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934182 -0.976040 1.585369 2 6 0 0.111703 -0.136429 1.184095 3 6 0 1.434526 -0.194621 1.849065 4 6 0 1.964660 0.929118 2.494366 5 6 0 3.170449 0.859713 3.178469 6 6 0 3.877231 -0.343069 3.260217 7 6 0 3.336108 -1.476446 2.644005 8 6 0 2.133445 -1.405888 1.962897 9 1 0 1.735083 -2.293968 1.486484 10 1 0 3.882121 -2.408678 2.712302 11 6 0 5.179145 -0.470613 3.986302 12 8 0 5.760862 -1.538041 4.035221 13 6 0 5.765973 0.753434 4.662694 14 1 0 5.081571 1.148734 5.418038 15 1 0 6.704367 0.473678 5.136471 16 1 0 5.949048 1.550800 3.937564 17 1 0 3.549025 1.751253 3.662367 18 1 0 1.417246 1.863871 2.470726 19 6 0 -2.195100 -0.874066 1.012376 20 6 0 -2.469792 0.080190 0.031456 21 6 0 -1.433949 0.934045 -0.351386 22 6 0 -0.172899 0.840074 0.223190 23 1 0 0.612243 1.513786 -0.100846 24 1 0 -1.614809 1.684454 -1.113748 25 6 0 -3.847052 0.206398 -0.568312 26 1 0 -4.357686 -0.758232 -0.601529 27 1 0 -4.471112 0.885826 0.021566 28 1 0 -3.803977 0.602742 -1.584639 29 1 0 -2.983323 -1.543282 1.341939 30 1 0 -0.760619 -1.710428 2.363530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399944 0.000000 3 C 2.508172 1.481699 0.000000 4 C 3.585971 2.507120 1.400088 0.000000 5 C 4.770320 3.784938 2.427420 1.388071 0.000000 6 C 5.133757 4.304902 2.824924 2.421346 1.397465 7 C 4.427922 3.784676 2.427143 2.773085 2.402236 8 C 3.120518 2.511076 1.403074 2.400667 2.772353 9 H 2.978538 2.716942 2.151524 3.384791 3.856007 10 H 5.149680 4.659891 3.411444 3.855519 3.377301 11 C 6.587314 5.800260 4.320431 3.810254 2.541106 12 O 7.151310 6.481237 5.030034 4.782494 3.632283 13 C 7.573182 6.698005 5.251357 4.379782 2.991816 14 H 7.442668 6.654135 5.276657 4.279161 2.958308 15 H 8.547482 7.710819 6.246991 5.445454 4.058494 16 H 7.700428 6.671051 5.271549 4.283066 2.962167 17 H 5.643686 4.639004 3.397881 2.133153 1.082737 18 H 3.791855 2.713127 2.150384 1.083506 2.140785 19 C 1.388752 2.427949 3.786275 4.769840 6.040453 20 C 2.426595 2.835421 4.315428 5.143050 6.505664 21 C 2.765721 2.427479 3.787349 4.432705 5.802231 22 C 2.394442 1.399248 2.509557 3.120149 4.462291 23 H 3.381418 2.150540 2.719735 2.984292 4.210242 24 H 3.850547 3.402432 4.648400 5.138251 6.480897 25 C 3.810685 4.342834 5.822336 6.608958 7.981887 26 H 4.068211 4.852889 6.314490 7.239046 8.577818 27 H 4.292074 4.837218 6.275641 6.894620 8.268022 28 H 4.558205 4.852300 6.314113 7.072622 8.449607 29 H 2.140093 3.403430 4.646875 5.650078 6.856832 30 H 1.083967 2.151624 2.716801 3.796244 4.766870 6 7 8 9 10 6 C 0.000000 7 C 1.398955 0.000000 8 C 2.419383 1.383938 0.000000 9 H 3.397195 2.138101 1.083673 0.000000 10 H 2.137048 1.082520 2.150596 2.474987 0.000000 11 C 1.496144 2.492037 3.774281 4.629824 2.657337 12 O 2.361494 2.796195 4.179730 4.824353 2.457192 13 C 2.595498 3.866745 5.014662 5.968504 4.165558 14 H 2.886539 4.199223 5.211098 6.205505 4.627620 15 H 3.490001 4.621747 5.873472 6.758406 4.706341 16 H 2.887553 4.202971 5.215375 6.208666 4.631513 17 H 2.157691 3.391229 3.854816 4.938488 4.280023 18 H 3.397854 3.856135 3.385581 4.284551 4.938486 19 C 6.496765 5.798218 4.463477 4.205619 6.494413 20 C 7.133634 6.554159 5.208520 5.043283 7.329952 21 C 6.548536 6.126685 4.853606 4.882683 6.987172 22 C 5.198742 4.851777 3.659256 3.880532 5.761359 23 H 5.040318 4.888265 3.885562 4.275439 5.830234 24 H 7.307867 6.973061 5.750250 5.814707 7.849116 25 C 8.638525 8.046660 6.691251 6.452461 8.794383 26 H 9.104905 8.381157 7.009317 6.621187 9.033265 27 H 9.038467 8.567975 7.255405 7.125583 9.373917 28 H 9.130616 8.554839 7.202263 6.964475 9.306367 29 H 7.224092 6.452523 5.156140 4.779935 7.054157 30 H 4.917659 4.112977 2.937492 2.708921 4.707890 11 12 13 14 15 11 C 0.000000 12 O 1.216630 0.000000 13 C 1.516630 2.375837 0.000000 14 H 2.163718 3.097156 1.093258 0.000000 15 H 2.130934 2.479913 1.087801 1.780013 0.000000 16 H 2.163616 3.096108 1.093216 1.762378 1.779909 17 H 2.774692 3.981293 2.628908 2.407095 3.709631 18 H 4.679602 5.734776 4.994920 4.756612 6.082145 19 C 7.961564 8.536731 8.907989 8.743656 9.900762 20 C 8.628466 9.294754 9.472562 9.337030 10.506246 21 C 8.032534 8.781733 8.775676 8.705420 9.826530 22 C 6.672577 7.442885 7.415316 7.395348 8.459986 23 H 6.441988 7.275230 7.059064 7.110994 8.100944 24 H 8.764282 9.554940 9.418600 9.369778 10.475682 25 C 10.132872 10.795722 10.957780 10.790955 11.997852 26 H 10.586882 11.157624 11.510241 11.356553 12.522431 27 H 10.520766 11.255125 11.240797 10.974734 12.297295 28 H 10.624687 11.298315 11.429603 11.326454 12.474586 29 H 8.646916 9.149566 9.636000 9.428895 10.598016 30 H 6.281029 6.734536 7.345282 7.185820 8.257454 16 17 18 19 20 16 H 0.000000 17 H 2.424051 0.000000 18 H 4.773558 2.444826 0.000000 19 C 8.986870 6.849067 4.761526 0.000000 20 C 9.396660 7.225103 4.923476 1.395802 0.000000 21 C 8.560614 6.450432 4.118033 2.389239 1.395925 22 C 7.195828 5.148874 2.937369 2.765933 2.426911 23 H 6.692653 4.779420 2.717272 3.849971 3.401711 24 H 9.096458 7.034268 4.698297 3.376857 2.148523 25 C 10.866182 8.659514 6.300461 2.528819 1.507481 26 H 11.496250 9.327079 7.047270 2.700905 2.160502 27 H 11.151545 8.850254 6.451954 3.042886 2.157413 28 H 11.247890 9.105866 6.730349 3.393219 2.159833 29 H 9.802951 7.675279 5.678720 1.085245 2.148660 30 H 7.624488 5.678313 4.186908 2.140760 3.400905 21 22 23 24 25 21 C 0.000000 22 C 1.388961 0.000000 23 H 2.141441 1.084129 0.000000 24 H 1.084906 2.139973 2.452521 0.000000 25 C 2.529743 3.811486 4.670450 2.732226 0.000000 26 H 3.387420 4.554908 5.487526 3.708430 1.091953 27 H 3.060356 4.303182 5.123457 3.175722 1.095002 28 H 2.692157 4.063164 4.747067 2.486824 1.091726 29 H 3.377138 3.851034 4.935118 4.280363 2.730654 30 H 3.849335 3.381054 4.284094 4.934200 4.668618 26 27 28 29 30 26 H 0.000000 27 H 1.761829 0.000000 28 H 1.767866 1.762129 0.000000 29 H 2.506441 3.139661 3.720719 0.000000 30 H 4.757851 5.098342 5.495528 2.451938 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2194964 0.2006782 0.1906434 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1587120636 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.40D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 9.01D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.015775 -0.002010 -0.027061 Rot= 1.000000 -0.000560 -0.000112 -0.000704 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) = -655.457493585 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0043 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 0.002526800 -0.002876041 -0.002090617 2 6 -0.004238649 0.007169381 0.002612309 3 6 -0.001081448 -0.004500270 0.007997335 4 6 0.000708050 0.001293809 -0.004160642 5 6 0.000178033 0.000034540 0.000197348 6 6 -0.000181645 -0.000110131 -0.000097250 7 6 0.000298827 -0.000132365 0.000128140 8 6 0.000349810 0.000583021 -0.002579828 9 1 -0.000176925 -0.000026051 -0.000080437 10 1 -0.000073304 -0.000019183 0.000070704 11 6 0.000291447 -0.000126927 0.000135503 12 8 -0.000126636 0.000246551 -0.000019854 13 6 -0.000068337 -0.000027687 -0.000036942 14 1 0.000061480 -0.000037389 -0.000074212 15 1 -0.000014557 -0.000009991 -0.000000330 16 1 -0.000047032 -0.000060601 0.000035017 17 1 -0.000155876 -0.000082541 -0.000038683 18 1 0.000000180 0.000066673 -0.000465077 19 6 -0.000198974 0.000160419 -0.000035883 20 6 0.000081956 0.000101564 -0.000019324 21 6 -0.000271426 -0.000001287 -0.000067145 22 6 0.001473853 -0.001626610 -0.001313667 23 1 0.000088566 -0.000031217 0.000092308 24 1 -0.000023737 0.000028730 0.000105455 25 6 -0.000170367 0.000008959 -0.000074262 26 1 0.000129153 0.000206010 -0.000004964 27 1 0.000089975 -0.000112586 -0.000124973 28 1 -0.000041467 -0.000063835 0.000149297 29 1 0.000253606 0.000167295 0.000010466 30 1 0.000338644 -0.000222237 -0.000249794 ------------------------------------------------------------------- Cartesian Forces: Max 0.007997335 RMS 0.001546277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003682830 RMS 0.000590299 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 21 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00004 0.00137 0.00421 0.01352 0.01591 Eigenvalues --- 0.01630 0.01747 0.01795 0.01916 0.02087 Eigenvalues --- 0.02144 0.02161 0.02195 0.02230 0.02264 Eigenvalues --- 0.02344 0.02436 0.02510 0.02617 0.02675 Eigenvalues --- 0.02739 0.03560 0.06573 0.06763 0.07018 Eigenvalues --- 0.07138 0.12425 0.12883 0.13588 0.14273 Eigenvalues --- 0.14429 0.14876 0.15235 0.15536 0.15831 Eigenvalues --- 0.15930 0.15995 0.16024 0.16043 0.16214 Eigenvalues --- 0.18408 0.20060 0.20387 0.20744 0.21520 Eigenvalues --- 0.22227 0.22613 0.22962 0.23185 0.23898 Eigenvalues --- 0.25549 0.27567 0.30329 0.31091 0.31853 Eigenvalues --- 0.31935 0.32176 0.33971 0.34208 0.34464 Eigenvalues --- 0.34475 0.34552 0.34677 0.35112 0.35346 Eigenvalues --- 0.35400 0.35582 0.35682 0.35856 0.35872 Eigenvalues --- 0.36094 0.36898 0.42119 0.42539 0.43031 Eigenvalues --- 0.44797 0.45519 0.46197 0.46581 0.47721 Eigenvalues --- 0.48112 0.50319 0.891781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.48109659D-04 EMin= 4.43242845D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04317585 RMS(Int)= 0.00052948 Iteration 2 RMS(Cart)= 0.00104925 RMS(Int)= 0.00009301 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009301 Iteration 1 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000990 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00001103 Iteration 3 RMS(Cart)= 0.00001041 RMS(Int)= 0.00001257 Iteration 4 RMS(Cart)= 0.00000616 RMS(Int)= 0.00001369 Iteration 5 RMS(Cart)= 0.00000364 RMS(Int)= 0.00001440 Iteration 6 RMS(Cart)= 0.00000215 RMS(Int)= 0.00001484 Iteration 7 RMS(Cart)= 0.00000127 RMS(Int)= 0.00001510 Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64551 -0.00135 0.00000 -0.00401 -0.00397 2.64154 R2 2.62436 0.00012 0.00000 0.00088 0.00088 2.62524 R3 2.04840 0.00003 0.00000 0.00004 0.00004 2.04844 R4 2.80000 0.00053 0.00000 0.00536 0.00536 2.80537 R5 2.64419 -0.00073 0.00000 -0.00308 -0.00304 2.64115 R6 2.64578 -0.00108 0.00000 -0.00353 -0.00350 2.64229 R7 2.65142 -0.00068 0.00000 -0.00295 -0.00291 2.64851 R8 2.62307 0.00015 0.00000 0.00105 0.00105 2.62412 R9 2.04753 0.00007 0.00000 0.00014 0.00014 2.04767 R10 2.64083 0.00040 0.00000 0.00073 0.00069 2.64151 R11 2.04608 -0.00014 0.00000 -0.00038 -0.00038 2.04569 R12 2.64364 0.00019 0.00000 0.00041 0.00037 2.64401 R13 2.82730 0.00010 0.00000 0.00099 0.00099 2.82829 R14 2.61526 0.00016 0.00000 0.00109 0.00110 2.61636 R15 2.04567 -0.00002 0.00000 -0.00004 -0.00004 2.04563 R16 2.04784 0.00012 0.00000 0.00020 0.00020 2.04804 R17 2.29910 -0.00028 0.00000 -0.00044 -0.00044 2.29865 R18 2.86601 -0.00017 0.00000 -0.00065 -0.00065 2.86537 R19 2.06596 -0.00010 0.00000 -0.00030 -0.00030 2.06566 R20 2.05565 -0.00001 0.00000 -0.00004 -0.00004 2.05561 R21 2.06588 -0.00008 0.00000 -0.00024 -0.00024 2.06564 R22 2.63768 0.00028 0.00000 0.00059 0.00056 2.63824 R23 2.05082 -0.00028 0.00000 -0.00074 -0.00074 2.05007 R24 2.63792 -0.00003 0.00000 -0.00007 -0.00010 2.63781 R25 2.84873 0.00002 0.00000 0.00019 0.00019 2.84891 R26 2.62476 0.00008 0.00000 0.00103 0.00103 2.62579 R27 2.05017 -0.00005 0.00000 -0.00014 -0.00014 2.05003 R28 2.04871 0.00002 0.00000 -0.00010 -0.00010 2.04861 R29 2.06349 -0.00024 0.00000 -0.00068 -0.00068 2.06281 R30 2.06925 -0.00019 0.00000 -0.00053 -0.00053 2.06872 R31 2.06306 -0.00016 0.00000 -0.00045 -0.00045 2.06261 A1 2.11299 -0.00065 0.00000 -0.00408 -0.00403 2.10896 A2 2.08573 0.00008 0.00000 -0.00036 -0.00038 2.08534 A3 2.08440 0.00057 0.00000 0.00447 0.00444 2.08885 A4 2.11156 -0.00097 0.00000 -0.00243 -0.00290 2.10866 A5 2.05266 0.00126 0.00000 0.00780 0.00749 2.06015 A6 2.11436 -0.00010 0.00000 -0.00059 -0.00106 2.11331 A7 2.10990 -0.00083 0.00000 -0.00211 -0.00260 2.10730 A8 2.11185 -0.00030 0.00000 -0.00105 -0.00153 2.11032 A9 2.05657 0.00134 0.00000 0.00820 0.00787 2.06444 A10 2.11290 -0.00064 0.00000 -0.00408 -0.00403 2.10888 A11 2.08412 0.00009 0.00000 -0.00037 -0.00040 2.08372 A12 2.08606 0.00056 0.00000 0.00449 0.00446 2.09052 A13 2.10739 -0.00007 0.00000 -0.00060 -0.00063 2.10676 A14 2.07467 -0.00006 0.00000 0.00021 0.00022 2.07489 A15 2.10101 0.00014 0.00000 0.00046 0.00047 2.10148 A16 2.06678 0.00019 0.00000 0.00238 0.00231 2.06909 A17 2.14345 -0.00009 0.00000 -0.00112 -0.00110 2.14235 A18 2.07292 -0.00010 0.00000 -0.00122 -0.00119 2.07174 A19 2.10786 -0.00029 0.00000 -0.00119 -0.00121 2.10666 A20 2.06552 0.00017 0.00000 0.00018 0.00019 2.06571 A21 2.10980 0.00012 0.00000 0.00100 0.00101 2.11081 A22 2.11394 -0.00048 0.00000 -0.00356 -0.00352 2.11042 A23 2.08139 0.00009 0.00000 0.00010 0.00005 2.08144 A24 2.08752 0.00039 0.00000 0.00371 0.00367 2.09119 A25 2.10642 0.00001 0.00000 0.00001 0.00001 2.10643 A26 2.07640 -0.00002 0.00000 -0.00009 -0.00009 2.07630 A27 2.10037 0.00001 0.00000 0.00008 0.00008 2.10046 A28 1.93664 -0.00000 0.00000 -0.00019 -0.00019 1.93645 A29 1.89702 -0.00000 0.00000 0.00001 0.00001 1.89702 A30 1.93654 -0.00004 0.00000 -0.00017 -0.00017 1.93637 A31 1.90934 0.00001 0.00000 0.00017 0.00017 1.90951 A32 1.87485 0.00001 0.00000 -0.00008 -0.00008 1.87477 A33 1.90923 0.00003 0.00000 0.00027 0.00027 1.90949 A34 2.11629 0.00005 0.00000 -0.00002 -0.00005 2.11624 A35 2.08160 -0.00012 0.00000 0.00001 0.00002 2.08162 A36 2.08525 0.00008 0.00000 0.00006 0.00007 2.08531 A37 2.05430 0.00005 0.00000 0.00154 0.00147 2.05577 A38 2.11372 0.00003 0.00000 -0.00052 -0.00049 2.11323 A39 2.11486 -0.00008 0.00000 -0.00091 -0.00089 2.11398 A40 2.11633 -0.00023 0.00000 -0.00072 -0.00074 2.11559 A41 2.08530 0.00011 0.00000 0.00006 0.00007 2.08537 A42 2.08155 0.00012 0.00000 0.00066 0.00066 2.08222 A43 2.11293 -0.00043 0.00000 -0.00347 -0.00343 2.10950 A44 2.08477 0.00009 0.00000 0.00025 0.00020 2.08497 A45 2.08499 0.00034 0.00000 0.00352 0.00348 2.08847 A46 1.94484 -0.00003 0.00000 -0.00015 -0.00015 1.94469 A47 1.93725 0.00004 0.00000 0.00043 0.00043 1.93768 A48 1.94414 0.00004 0.00000 0.00031 0.00031 1.94444 A49 1.87340 0.00000 0.00000 -0.00006 -0.00006 1.87335 A50 1.88688 -0.00002 0.00000 -0.00028 -0.00028 1.88660 A51 1.87415 -0.00003 0.00000 -0.00029 -0.00029 1.87386 D1 3.08089 0.00096 0.00000 0.02575 0.02582 3.10671 D2 0.04107 -0.00114 0.00000 -0.02686 -0.02695 0.01413 D3 -0.04878 0.00103 0.00000 0.02272 0.02278 -0.02600 D4 -3.08860 -0.00106 0.00000 -0.02989 -0.02998 -3.11858 D5 -0.01636 0.00050 0.00000 0.01184 0.01180 -0.00456 D6 3.13610 0.00034 0.00000 0.00679 0.00677 -3.14031 D7 3.11332 0.00043 0.00000 0.01484 0.01481 3.12813 D8 -0.01740 0.00027 0.00000 0.00979 0.00978 -0.00762 D9 -2.09440 -0.00368 0.00000 0.00000 0.00000 -2.09439 D10 0.93902 -0.00132 0.00000 0.05630 0.05620 0.99521 D11 0.94181 -0.00144 0.00000 0.05497 0.05488 0.99669 D12 -2.30796 0.00092 0.00000 0.11126 0.11107 -2.19689 D13 -0.04635 0.00114 0.00000 0.02652 0.02662 -0.01973 D14 3.12947 0.00083 0.00000 0.01625 0.01637 -3.13734 D15 -3.08600 -0.00091 0.00000 -0.02607 -0.02618 -3.11217 D16 0.08983 -0.00121 0.00000 -0.03634 -0.03643 0.05340 D17 3.08180 0.00103 0.00000 0.02625 0.02633 3.10813 D18 -0.04445 0.00110 0.00000 0.02355 0.02362 -0.02082 D19 0.04505 -0.00116 0.00000 -0.02778 -0.02787 0.01718 D20 -3.08119 -0.00110 0.00000 -0.03047 -0.03057 -3.11176 D21 -3.08232 -0.00100 0.00000 -0.02637 -0.02647 -3.10879 D22 0.08720 -0.00129 0.00000 -0.03689 -0.03697 0.05024 D23 -0.04569 0.00117 0.00000 0.02765 0.02775 -0.01794 D24 3.12383 0.00087 0.00000 0.01714 0.01726 3.14109 D25 -0.01923 0.00051 0.00000 0.01186 0.01182 -0.00741 D26 3.13850 0.00035 0.00000 0.00733 0.00730 -3.13738 D27 3.10700 0.00044 0.00000 0.01452 0.01450 3.12149 D28 -0.01845 0.00028 0.00000 0.00998 0.00997 -0.00848 D29 -0.00731 0.00022 0.00000 0.00527 0.00526 -0.00205 D30 -3.14032 -0.00002 0.00000 0.00008 0.00008 -3.14024 D31 3.11789 0.00037 0.00000 0.00987 0.00984 3.12774 D32 -0.01512 0.00014 0.00000 0.00468 0.00467 -0.01045 D33 0.00670 -0.00021 0.00000 -0.00540 -0.00539 0.00132 D34 -3.13631 -0.00031 0.00000 -0.00727 -0.00724 3.13964 D35 3.14007 0.00002 0.00000 -0.00043 -0.00043 3.13964 D36 -0.00294 -0.00008 0.00000 -0.00229 -0.00228 -0.00522 D37 3.13919 0.00013 0.00000 0.00230 0.00229 3.14148 D38 -0.00260 0.00012 0.00000 0.00233 0.00231 -0.00028 D39 0.00621 -0.00011 0.00000 -0.00292 -0.00291 0.00330 D40 -3.13558 -0.00012 0.00000 -0.00290 -0.00288 -3.13847 D41 0.02043 -0.00053 0.00000 -0.01158 -0.01155 0.00888 D42 3.13400 -0.00024 0.00000 -0.00108 -0.00106 3.13294 D43 -3.11971 -0.00042 0.00000 -0.00967 -0.00965 -3.12935 D44 -0.00614 -0.00013 0.00000 0.00083 0.00085 -0.00529 D45 1.04006 0.00000 0.00000 0.00031 0.00031 1.04036 D46 3.14029 0.00001 0.00000 0.00041 0.00041 3.14070 D47 -1.04286 0.00002 0.00000 0.00064 0.00064 -1.04222 D48 -2.10173 -0.00001 0.00000 0.00033 0.00033 -2.10140 D49 -0.00150 -0.00000 0.00000 0.00043 0.00043 -0.00106 D50 2.09854 0.00001 0.00000 0.00067 0.00067 2.09920 D51 -0.00440 0.00020 0.00000 0.00457 0.00456 0.00016 D52 -3.11977 -0.00000 0.00000 -0.00009 -0.00009 -3.11986 D53 3.12630 0.00036 0.00000 0.00962 0.00960 3.13590 D54 0.01092 0.00016 0.00000 0.00496 0.00495 0.01588 D55 -0.00090 -0.00019 0.00000 -0.00491 -0.00489 -0.00579 D56 3.13817 -0.00029 0.00000 -0.00672 -0.00670 3.13147 D57 3.11446 0.00001 0.00000 -0.00024 -0.00024 3.11422 D58 -0.02966 -0.00009 0.00000 -0.00206 -0.00204 -0.03171 D59 -0.55038 0.00009 0.00000 0.00090 0.00089 -0.54949 D60 1.53659 0.00010 0.00000 0.00102 0.00101 1.53760 D61 -2.65914 0.00011 0.00000 0.00115 0.00114 -2.65801 D62 2.61835 -0.00011 0.00000 -0.00396 -0.00395 2.61440 D63 -1.57787 -0.00011 0.00000 -0.00384 -0.00383 -1.58170 D64 0.50958 -0.00009 0.00000 -0.00371 -0.00370 0.50588 D65 0.02710 -0.00052 0.00000 -0.01118 -0.01116 0.01594 D66 3.13446 -0.00022 0.00000 -0.00098 -0.00095 3.13350 D67 -3.11198 -0.00043 0.00000 -0.00937 -0.00935 -3.12133 D68 -0.00462 -0.00013 0.00000 0.00084 0.00085 -0.00376 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.146151 0.001800 NO RMS Displacement 0.043081 0.001200 NO Predicted change in Energy=-2.844359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965005 -0.947883 1.634132 2 6 0 0.084120 -0.114455 1.235758 3 6 0 1.407257 -0.184413 1.905282 4 6 0 1.940300 0.934008 2.553407 5 6 0 3.159462 0.859823 3.214027 6 6 0 3.878148 -0.338446 3.253601 7 6 0 3.341068 -1.461712 2.615287 8 6 0 2.125026 -1.387062 1.957596 9 1 0 1.726193 -2.263976 1.461083 10 1 0 3.901122 -2.387552 2.646316 11 6 0 5.194608 -0.470205 3.953306 12 8 0 5.788308 -1.531815 3.964332 13 6 0 5.780170 0.742293 4.650510 14 1 0 5.105303 1.110028 5.427811 15 1 0 6.730018 0.461095 5.099933 16 1 0 5.940997 1.560016 3.943185 17 1 0 3.540790 1.744010 3.708680 18 1 0 1.386926 1.865617 2.548066 19 6 0 -2.215273 -0.854313 1.035804 20 6 0 -2.466597 0.074872 0.024599 21 6 0 -1.418564 0.909327 -0.367533 22 6 0 -0.167857 0.824776 0.231893 23 1 0 0.630345 1.480181 -0.097558 24 1 0 -1.580796 1.635017 -1.157412 25 6 0 -3.832428 0.192012 -0.602762 26 1 0 -4.347957 -0.770052 -0.618124 27 1 0 -4.462744 0.890935 -0.043639 28 1 0 -3.769460 0.559284 -1.628672 29 1 0 -3.011718 -1.512950 1.365615 30 1 0 -0.801453 -1.670142 2.425724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397844 0.000000 3 C 2.506798 1.484536 0.000000 4 C 3.581533 2.506168 1.398237 0.000000 5 C 4.772326 3.784243 2.423523 1.388625 0.000000 6 C 5.142978 4.303082 2.819041 2.421708 1.397828 7 C 4.446229 3.784959 2.423887 2.775871 2.404370 8 C 3.137802 2.511150 1.401532 2.403431 2.774376 9 H 3.000765 2.714335 2.150259 3.386166 3.858133 10 H 5.174588 4.661132 3.409152 3.858267 3.379023 11 C 6.599059 5.799027 4.315103 3.810782 2.541128 12 O 7.167848 6.480107 5.024817 4.783113 3.632317 13 C 7.579750 6.696233 5.245706 4.379406 2.990887 14 H 7.448197 6.654693 5.268713 4.279068 2.957996 15 H 8.556307 7.709155 6.241335 5.445167 4.057647 16 H 7.701568 6.666110 5.267911 4.281232 2.959540 17 H 5.643778 4.638728 3.394558 2.133618 1.082534 18 H 3.779238 2.709269 2.148536 1.083580 2.144064 19 C 1.389216 2.423753 3.785166 4.771792 6.047370 20 C 2.427221 2.830002 4.314040 5.153031 6.514686 21 C 2.767961 2.424197 3.787773 4.451344 5.812774 22 C 2.396673 1.397639 2.509916 3.137784 4.468267 23 H 3.382216 2.149176 2.717690 3.006976 4.212823 24 H 3.852699 3.399980 4.649611 5.163304 6.494648 25 C 3.811190 4.337445 5.821192 6.620903 7.993771 26 H 4.068003 4.848711 6.311342 7.246006 8.585057 27 H 4.293058 4.829249 6.277864 6.909810 8.289233 28 H 4.558773 4.848604 6.311918 7.087422 8.458842 29 H 2.140196 3.399539 4.645815 5.649862 6.865140 30 H 1.083986 2.149516 2.712314 3.783531 4.765605 6 7 8 9 10 6 C 0.000000 7 C 1.399152 0.000000 8 C 2.419227 1.384518 0.000000 9 H 3.398779 2.140944 1.083777 0.000000 10 H 2.137325 1.082499 2.151705 2.479994 0.000000 11 C 1.496668 2.491785 3.774363 4.632353 2.656605 12 O 2.361775 2.795321 4.179423 4.827328 2.455793 13 C 2.595580 3.866392 5.014580 5.970329 4.164558 14 H 2.886378 4.199603 5.211516 6.207836 4.628157 15 H 3.490182 4.621216 5.873323 6.760585 4.705070 16 H 2.887045 4.201641 5.214352 6.208730 4.628850 17 H 2.158131 3.392941 3.856720 4.940487 4.281152 18 H 3.400274 3.859315 3.387236 4.283710 4.941689 19 C 6.504961 5.808324 4.468973 4.207513 6.508062 20 C 7.131135 6.542303 5.191987 5.011305 7.313329 21 C 6.536414 6.096979 4.820442 4.827337 6.946349 22 C 5.182082 4.818834 3.623202 3.826059 5.718837 23 H 5.008583 4.833455 3.831294 4.201066 5.760746 24 H 7.290519 6.931648 5.706957 5.744114 7.791075 25 C 8.637471 8.034283 6.673842 6.417912 8.776017 26 H 9.101942 8.369854 6.993894 6.591677 9.017771 27 H 9.052826 8.573467 7.252098 7.107784 9.377559 28 H 9.117479 8.523804 7.168999 6.907936 9.262678 29 H 7.239766 6.474736 5.172276 4.798016 7.084666 30 H 4.935328 4.152091 2.977173 2.769867 4.762095 11 12 13 14 15 11 C 0.000000 12 O 1.216395 0.000000 13 C 1.516287 2.375389 0.000000 14 H 2.163164 3.096386 1.093102 0.000000 15 H 2.130624 2.479536 1.087780 1.779977 0.000000 16 H 2.163099 3.095672 1.093091 1.762098 1.779958 17 H 2.774474 3.980921 2.627795 2.409366 3.708454 18 H 4.682864 5.737641 4.998272 4.763420 6.085503 19 C 7.972810 8.549421 8.918652 8.760091 9.912905 20 C 8.627046 9.286894 9.479117 9.359483 10.511228 21 C 8.019153 8.755755 8.776698 8.728524 9.823110 22 C 6.654467 7.413537 7.410129 7.408452 8.450489 23 H 6.406716 7.223272 7.043389 7.119829 8.078272 24 H 8.743999 9.516554 9.418744 9.399186 10.469102 25 C 10.133296 10.788350 10.968214 10.820980 12.006599 26 H 10.585294 11.150025 11.516277 11.377704 12.527308 27 H 10.540054 11.270210 11.268293 11.024169 12.325544 28 H 10.610035 11.269664 11.430531 11.351594 12.470878 29 H 8.667598 9.175737 9.652665 9.448147 10.618070 30 H 6.302865 6.768412 7.354405 7.185516 8.271434 16 17 18 19 20 16 H 0.000000 17 H 2.418644 0.000000 18 H 4.772768 2.449682 0.000000 19 C 8.989248 6.857682 4.760335 0.000000 20 C 9.394073 7.242042 4.942094 1.396096 0.000000 21 C 8.553878 6.473593 4.157641 2.390507 1.395871 22 C 7.185567 5.165956 2.977475 2.767223 2.426836 23 H 6.673605 4.798724 2.778543 3.851222 3.403067 24 H 9.088404 7.065506 4.753011 3.377798 2.148452 25 C 10.865400 8.681105 6.322209 2.528811 1.507580 26 H 11.493360 9.342059 7.061189 2.700170 2.160210 27 H 11.161553 8.880551 6.471907 3.043389 2.157596 28 H 11.240108 9.128562 6.763132 3.393108 2.159956 29 H 9.810102 7.683300 5.671065 1.084852 2.148642 30 H 7.628712 5.670757 4.159995 2.143908 3.403407 21 22 23 24 25 21 C 0.000000 22 C 1.389506 0.000000 23 H 2.144012 1.084076 0.000000 24 H 1.084830 2.140807 2.456910 0.000000 25 C 2.529153 3.811315 4.672361 2.731254 0.000000 26 H 3.385920 4.554036 5.487989 3.705721 1.091592 27 H 3.061417 4.304224 5.127345 3.178014 1.094719 28 H 2.690671 4.062478 4.748751 2.483855 1.091487 29 H 3.377776 3.851991 4.936024 4.280526 2.730379 30 H 3.851853 3.382153 4.282702 4.936631 4.671847 26 27 28 29 30 26 H 0.000000 27 H 1.761274 0.000000 28 H 1.767201 1.761523 0.000000 29 H 2.504526 3.141678 3.719420 0.000000 30 H 4.759503 5.105088 5.497048 2.456382 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2265739 0.2004143 0.1909854 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2436195998 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.57D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.012543 0.013178 0.010595 Rot= 0.999997 -0.001726 -0.001189 -0.000938 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457806468 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0043 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 0.000853521 -0.001874824 -0.001812892 2 6 -0.000605483 0.003443239 0.001729092 3 6 -0.001575353 -0.002192222 0.002744418 4 6 0.001201628 0.000712839 -0.002339197 5 6 -0.000000910 -0.000009331 0.000005421 6 6 -0.000006747 -0.000011618 0.000000322 7 6 -0.000002413 0.000066553 0.000000346 8 6 0.000086457 0.000030764 -0.000175041 9 1 0.000015763 0.000017280 0.000013345 10 1 -0.000019949 0.000006052 0.000004666 11 6 0.000016792 0.000012262 -0.000001074 12 8 -0.000001800 -0.000004719 -0.000004936 13 6 -0.000000113 -0.000002206 0.000002694 14 1 0.000007481 0.000005895 0.000002486 15 1 0.000001282 0.000006491 0.000006405 16 1 -0.000001329 0.000003551 0.000001800 17 1 0.000011879 -0.000014596 -0.000000675 18 1 0.000030940 -0.000013057 -0.000001729 19 6 -0.000039176 0.000018773 -0.000031909 20 6 0.000024689 -0.000001727 0.000010301 21 6 0.000020282 -0.000032764 0.000037314 22 6 0.000072897 -0.000163299 -0.000154291 23 1 -0.000030060 -0.000006586 -0.000012507 24 1 -0.000006141 0.000008241 0.000015905 25 6 -0.000065734 0.000017968 -0.000008855 26 1 0.000003621 -0.000011704 0.000000952 27 1 0.000014738 -0.000011501 0.000000761 28 1 0.000014750 -0.000004744 0.000000029 29 1 0.000003242 -0.000000920 -0.000004546 30 1 -0.000024753 0.000005910 -0.000028605 ------------------------------------------------------------------- Cartesian Forces: Max 0.003443239 RMS 0.000707919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002510183 RMS 0.000321917 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 21 out of 31 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=-2.84D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.0492D+00 5.4270D-01 Trust test= 1.10D+00 RLast= 1.81D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00137 0.00422 0.01270 0.01591 Eigenvalues --- 0.01630 0.01750 0.01795 0.01905 0.02081 Eigenvalues --- 0.02143 0.02161 0.02194 0.02230 0.02263 Eigenvalues --- 0.02343 0.02434 0.02508 0.02617 0.02667 Eigenvalues --- 0.02732 0.03560 0.06572 0.06763 0.07015 Eigenvalues --- 0.07140 0.12430 0.12887 0.13590 0.14275 Eigenvalues --- 0.14429 0.14876 0.15236 0.15542 0.15833 Eigenvalues --- 0.15931 0.15996 0.16025 0.16045 0.16216 Eigenvalues --- 0.18459 0.20118 0.20562 0.20746 0.21568 Eigenvalues --- 0.22258 0.22637 0.22980 0.23188 0.23927 Eigenvalues --- 0.25552 0.27568 0.30330 0.31095 0.31855 Eigenvalues --- 0.31938 0.32181 0.33972 0.34208 0.34464 Eigenvalues --- 0.34475 0.34556 0.34679 0.35112 0.35346 Eigenvalues --- 0.35400 0.35582 0.35682 0.35856 0.35872 Eigenvalues --- 0.36094 0.36897 0.42110 0.42556 0.43049 Eigenvalues --- 0.44853 0.45520 0.46231 0.46583 0.47748 Eigenvalues --- 0.48120 0.50341 0.891801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10645835D-06 EMin= 4.43210374D-05 Quartic linear search produced a step of 0.08050. Iteration 1 RMS(Cart)= 0.00523560 RMS(Int)= 0.00001053 Iteration 2 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000832 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000832 Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000126 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64154 -0.00000 -0.00032 0.00027 -0.00005 2.64150 R2 2.62524 0.00003 0.00007 -0.00004 0.00003 2.62527 R3 2.04844 -0.00003 0.00000 -0.00003 -0.00003 2.04841 R4 2.80537 -0.00003 0.00043 -0.00053 -0.00010 2.80527 R5 2.64115 -0.00002 -0.00024 0.00007 -0.00017 2.64099 R6 2.64229 -0.00003 -0.00028 0.00013 -0.00015 2.64214 R7 2.64851 -0.00002 -0.00023 0.00008 -0.00015 2.64836 R8 2.62412 0.00001 0.00008 -0.00003 0.00006 2.62418 R9 2.04767 -0.00003 0.00001 -0.00006 -0.00005 2.04762 R10 2.64151 -0.00004 0.00006 -0.00017 -0.00012 2.64139 R11 2.04569 -0.00001 -0.00003 0.00001 -0.00002 2.04567 R12 2.64401 -0.00002 0.00003 -0.00009 -0.00006 2.64395 R13 2.82829 0.00002 0.00008 0.00003 0.00011 2.82840 R14 2.61636 0.00000 0.00009 -0.00003 0.00005 2.61641 R15 2.04563 -0.00002 -0.00000 -0.00004 -0.00004 2.04558 R16 2.04804 -0.00003 0.00002 -0.00006 -0.00005 2.04800 R17 2.29865 0.00000 -0.00004 0.00001 -0.00002 2.29863 R18 2.86537 0.00002 -0.00005 0.00012 0.00006 2.86543 R19 2.06566 -0.00000 -0.00002 0.00002 -0.00000 2.06566 R20 2.05561 0.00000 -0.00000 0.00001 0.00001 2.05561 R21 2.06564 0.00000 -0.00002 0.00002 0.00000 2.06564 R22 2.63824 -0.00004 0.00004 -0.00007 -0.00003 2.63821 R23 2.05007 -0.00000 -0.00006 0.00005 -0.00001 2.05006 R24 2.63781 -0.00001 -0.00001 -0.00011 -0.00012 2.63769 R25 2.84891 0.00003 0.00002 0.00013 0.00015 2.84906 R26 2.62579 -0.00001 0.00008 0.00001 0.00009 2.62588 R27 2.05003 -0.00001 -0.00001 -0.00001 -0.00002 2.05001 R28 2.04861 -0.00002 -0.00001 -0.00005 -0.00006 2.04855 R29 2.06281 0.00001 -0.00005 0.00010 0.00005 2.06286 R30 2.06872 -0.00002 -0.00004 -0.00003 -0.00007 2.06864 R31 2.06261 -0.00000 -0.00004 0.00001 -0.00003 2.06259 A1 2.10896 0.00001 -0.00032 0.00042 0.00010 2.10906 A2 2.08534 0.00002 -0.00003 0.00003 0.00000 2.08534 A3 2.08885 -0.00003 0.00036 -0.00046 -0.00010 2.08875 A4 2.10866 0.00002 -0.00023 0.00040 0.00013 2.10879 A5 2.06015 -0.00001 0.00060 -0.00054 0.00003 2.06018 A6 2.11331 0.00003 -0.00008 0.00020 0.00007 2.11338 A7 2.10730 0.00000 -0.00021 0.00031 0.00006 2.10736 A8 2.11032 0.00004 -0.00012 0.00027 0.00011 2.11042 A9 2.06444 -0.00000 0.00063 -0.00056 0.00005 2.06448 A10 2.10888 0.00002 -0.00032 0.00040 0.00009 2.10896 A11 2.08372 0.00001 -0.00003 0.00004 0.00001 2.08372 A12 2.09052 -0.00002 0.00036 -0.00044 -0.00009 2.09044 A13 2.10676 0.00000 -0.00005 0.00000 -0.00005 2.10671 A14 2.07489 0.00002 0.00002 0.00013 0.00015 2.07504 A15 2.10148 -0.00002 0.00004 -0.00014 -0.00010 2.10138 A16 2.06909 -0.00003 0.00019 -0.00027 -0.00009 2.06900 A17 2.14235 -0.00000 -0.00009 0.00005 -0.00003 2.14232 A18 2.07174 0.00003 -0.00010 0.00022 0.00012 2.07186 A19 2.10666 0.00004 -0.00010 0.00027 0.00017 2.10682 A20 2.06571 -0.00001 0.00002 -0.00000 0.00001 2.06573 A21 2.11081 -0.00003 0.00008 -0.00026 -0.00018 2.11063 A22 2.11042 -0.00002 -0.00028 0.00014 -0.00014 2.11028 A23 2.08144 0.00002 0.00000 0.00006 0.00007 2.08151 A24 2.09119 0.00000 0.00030 -0.00021 0.00008 2.09127 A25 2.10643 -0.00001 0.00000 -0.00008 -0.00008 2.10635 A26 2.07630 0.00001 -0.00001 0.00003 0.00002 2.07633 A27 2.10046 0.00000 0.00001 0.00005 0.00006 2.10051 A28 1.93645 0.00001 -0.00002 0.00011 0.00010 1.93655 A29 1.89702 0.00001 0.00000 0.00005 0.00005 1.89708 A30 1.93637 0.00000 -0.00001 0.00001 -0.00001 1.93637 A31 1.90951 -0.00001 0.00001 -0.00008 -0.00007 1.90944 A32 1.87477 -0.00001 -0.00001 -0.00006 -0.00006 1.87470 A33 1.90949 -0.00000 0.00002 -0.00004 -0.00002 1.90948 A34 2.11624 -0.00000 -0.00000 -0.00007 -0.00008 2.11616 A35 2.08162 0.00000 0.00000 0.00004 0.00005 2.08166 A36 2.08531 0.00000 0.00001 0.00003 0.00003 2.08535 A37 2.05577 -0.00002 0.00012 -0.00019 -0.00007 2.05570 A38 2.11323 -0.00001 -0.00004 -0.00011 -0.00015 2.11308 A39 2.11398 0.00003 -0.00007 0.00030 0.00023 2.11421 A40 2.11559 0.00004 -0.00006 0.00024 0.00018 2.11578 A41 2.08537 -0.00002 0.00001 -0.00008 -0.00008 2.08529 A42 2.08222 -0.00002 0.00005 -0.00016 -0.00011 2.08211 A43 2.10950 -0.00001 -0.00028 0.00014 -0.00013 2.10937 A44 2.08497 0.00003 0.00002 0.00023 0.00025 2.08522 A45 2.08847 -0.00002 0.00028 -0.00037 -0.00010 2.08837 A46 1.94469 -0.00001 -0.00001 -0.00010 -0.00012 1.94458 A47 1.93768 -0.00001 0.00003 -0.00008 -0.00005 1.93763 A48 1.94444 -0.00002 0.00002 -0.00017 -0.00015 1.94430 A49 1.87335 0.00001 -0.00000 0.00007 0.00007 1.87341 A50 1.88660 0.00001 -0.00002 0.00004 0.00002 1.88662 A51 1.87386 0.00002 -0.00002 0.00027 0.00024 1.87410 D1 3.10671 0.00055 0.00208 0.00139 0.00348 3.11019 D2 0.01413 -0.00048 -0.00217 0.00005 -0.00213 0.01200 D3 -0.02600 0.00062 0.00183 0.00161 0.00345 -0.02254 D4 -3.11858 -0.00042 -0.00241 0.00027 -0.00215 -3.12073 D5 -0.00456 0.00020 0.00095 -0.00027 0.00068 -0.00388 D6 -3.14031 0.00014 0.00054 -0.00022 0.00032 -3.13999 D7 3.12813 0.00014 0.00119 -0.00049 0.00071 3.12883 D8 -0.00762 0.00007 0.00079 -0.00044 0.00035 -0.00727 D9 -2.09439 -0.00251 0.00000 0.00000 -0.00000 -2.09439 D10 0.99521 -0.00145 0.00452 0.00060 0.00511 1.00032 D11 0.99669 -0.00144 0.00442 0.00136 0.00577 1.00246 D12 -2.19689 -0.00039 0.00894 0.00196 0.01089 -2.18600 D13 -0.01973 0.00049 0.00214 0.00040 0.00255 -0.01718 D14 -3.13734 0.00041 0.00132 0.00036 0.00169 -3.13565 D15 -3.11217 -0.00055 -0.00211 -0.00096 -0.00307 -3.11525 D16 0.05340 -0.00062 -0.00293 -0.00099 -0.00393 0.04947 D17 3.10813 0.00056 0.00212 0.00139 0.00351 3.11164 D18 -0.02082 0.00062 0.00190 0.00136 0.00326 -0.01756 D19 0.01718 -0.00047 -0.00224 0.00078 -0.00147 0.01571 D20 -3.11176 -0.00042 -0.00246 0.00075 -0.00172 -3.11348 D21 -3.10879 -0.00056 -0.00213 -0.00144 -0.00358 -3.11237 D22 0.05024 -0.00062 -0.00298 -0.00081 -0.00379 0.04644 D23 -0.01794 0.00048 0.00223 -0.00083 0.00142 -0.01652 D24 3.14109 0.00041 0.00139 -0.00020 0.00120 -3.14090 D25 -0.00741 0.00020 0.00095 -0.00018 0.00077 -0.00663 D26 -3.13738 0.00013 0.00059 -0.00050 0.00008 -3.13730 D27 3.12149 0.00015 0.00117 -0.00014 0.00102 3.12252 D28 -0.00848 0.00007 0.00080 -0.00047 0.00033 -0.00815 D29 -0.00205 0.00008 0.00042 -0.00040 0.00002 -0.00203 D30 -3.14024 -0.00002 0.00001 -0.00063 -0.00062 -3.14086 D31 3.12774 0.00015 0.00079 -0.00006 0.00073 3.12847 D32 -0.01045 0.00005 0.00038 -0.00029 0.00009 -0.01036 D33 0.00132 -0.00008 -0.00043 0.00035 -0.00008 0.00124 D34 3.13964 -0.00014 -0.00058 0.00024 -0.00034 3.13930 D35 3.13964 0.00002 -0.00003 0.00057 0.00053 3.14018 D36 -0.00522 -0.00005 -0.00018 0.00046 0.00027 -0.00494 D37 3.14148 0.00005 0.00018 0.00053 0.00071 -3.14099 D38 -0.00028 0.00005 0.00019 0.00050 0.00069 0.00041 D39 0.00330 -0.00005 -0.00023 0.00030 0.00007 0.00337 D40 -3.13847 -0.00005 -0.00023 0.00028 0.00005 -3.13842 D41 0.00888 -0.00020 -0.00093 0.00027 -0.00065 0.00823 D42 3.13294 -0.00014 -0.00009 -0.00035 -0.00043 3.13251 D43 -3.12935 -0.00014 -0.00078 0.00039 -0.00039 -3.12974 D44 -0.00529 -0.00007 0.00007 -0.00024 -0.00017 -0.00546 D45 1.04036 0.00000 0.00002 -0.00028 -0.00026 1.04011 D46 3.14070 0.00000 0.00003 -0.00028 -0.00025 3.14045 D47 -1.04222 0.00000 0.00005 -0.00029 -0.00024 -1.04245 D48 -2.10140 -0.00000 0.00003 -0.00031 -0.00028 -2.10168 D49 -0.00106 -0.00000 0.00003 -0.00031 -0.00027 -0.00133 D50 2.09920 0.00000 0.00005 -0.00031 -0.00026 2.09894 D51 0.00016 0.00008 0.00037 0.00003 0.00040 0.00056 D52 -3.11986 0.00000 -0.00001 0.00004 0.00003 -3.11983 D53 3.13590 0.00015 0.00077 -0.00001 0.00076 3.13666 D54 0.01588 0.00007 0.00040 -0.00001 0.00039 0.01627 D55 -0.00579 -0.00007 -0.00039 0.00041 0.00002 -0.00577 D56 3.13147 -0.00014 -0.00054 0.00020 -0.00034 3.13113 D57 3.11422 0.00001 -0.00002 0.00040 0.00038 3.11460 D58 -0.03171 -0.00006 -0.00016 0.00019 0.00003 -0.03168 D59 -0.54949 0.00004 0.00007 -0.00665 -0.00658 -0.55607 D60 1.53760 0.00004 0.00008 -0.00668 -0.00660 1.53100 D61 -2.65801 0.00004 0.00009 -0.00652 -0.00643 -2.66443 D62 2.61440 -0.00004 -0.00032 -0.00664 -0.00696 2.60744 D63 -1.58170 -0.00004 -0.00031 -0.00668 -0.00698 -1.58868 D64 0.50588 -0.00004 -0.00030 -0.00651 -0.00681 0.49908 D65 0.01594 -0.00022 -0.00090 -0.00063 -0.00153 0.01441 D66 3.13350 -0.00014 -0.00008 -0.00059 -0.00066 3.13284 D67 -3.12133 -0.00015 -0.00075 -0.00042 -0.00117 -3.12250 D68 -0.00376 -0.00008 0.00007 -0.00037 -0.00030 -0.00407 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.018875 0.001800 NO RMS Displacement 0.005232 0.001200 NO Predicted change in Energy=-3.015356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969236 -0.944321 1.639405 2 6 0 0.081015 -0.111933 1.241909 3 6 0 1.403731 -0.183477 1.911978 4 6 0 1.937673 0.934075 2.560695 5 6 0 3.158459 0.859553 3.218335 6 6 0 3.878333 -0.338069 3.253410 7 6 0 3.340757 -1.460238 2.613654 8 6 0 2.123068 -1.385313 1.958986 9 1 0 1.724118 -2.261298 1.460981 10 1 0 3.901816 -2.385561 2.640865 11 6 0 5.196955 -0.469985 3.949124 12 8 0 5.791970 -1.530884 3.955627 13 6 0 5.782953 0.741432 4.647911 14 1 0 5.109753 1.106496 5.427912 15 1 0 6.734295 0.460234 5.094173 16 1 0 5.940998 1.561139 3.942254 17 1 0 3.540497 1.743041 3.713660 18 1 0 1.383904 1.865431 2.558054 19 6 0 -2.217988 -0.852037 1.037687 20 6 0 -2.466354 0.074343 0.023201 21 6 0 -1.416834 0.906835 -0.368895 22 6 0 -0.167455 0.823271 0.233542 23 1 0 0.631967 1.476804 -0.096570 24 1 0 -1.576667 1.630092 -1.161477 25 6 0 -3.830692 0.190107 -0.607843 26 1 0 -4.343752 -0.773225 -0.627599 27 1 0 -4.464282 0.885758 -0.048418 28 1 0 -3.765437 0.560522 -1.632465 29 1 0 -3.015421 -1.509649 1.367142 30 1 0 -0.807839 -1.664830 2.433013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397819 0.000000 3 C 2.506821 1.484483 0.000000 4 C 3.581517 2.506094 1.398159 0.000000 5 C 4.773347 3.784271 2.423540 1.388655 0.000000 6 C 5.145044 4.303127 2.819041 2.421646 1.397765 7 C 4.448749 3.784908 2.423744 2.775641 2.404225 8 C 3.139897 2.511111 1.401451 2.403328 2.774421 9 H 3.003402 2.714324 2.150207 3.386058 3.858152 10 H 5.177571 4.661007 3.408941 3.858014 3.378878 11 C 6.601644 5.799143 4.315158 3.810779 2.541100 12 O 7.170972 6.480177 5.024802 4.783039 3.632240 13 C 7.581882 6.696356 5.245795 4.379471 2.990922 14 H 7.450687 6.655479 5.268816 4.279341 2.958169 15 H 8.558772 7.709309 6.241444 5.445238 4.057687 16 H 7.702713 6.665616 5.268064 4.281183 2.959529 17 H 5.644655 4.638804 3.394598 2.133729 1.082521 18 H 3.778345 2.709193 2.148448 1.083555 2.144016 19 C 1.389231 2.423814 3.785262 4.772763 6.049045 20 C 2.427169 2.830023 4.314106 5.154945 6.516436 21 C 2.767741 2.424073 3.787711 4.453758 5.814100 22 C 2.396598 1.397550 2.509844 3.139981 4.469005 23 H 3.382204 2.149223 2.717796 3.010063 4.213401 24 H 3.852469 3.399828 4.649510 5.166197 6.495991 25 C 3.811165 4.337541 5.821362 6.623228 7.996000 26 H 4.068900 4.848807 6.311167 7.248199 8.587220 27 H 4.291071 4.829085 6.278535 6.913381 8.293283 28 H 4.559432 4.848650 6.311649 7.088553 8.459315 29 H 2.140233 3.399589 4.645911 5.650619 6.867082 30 H 1.083972 2.149483 2.712366 3.782650 4.766629 6 7 8 9 10 6 C 0.000000 7 C 1.399120 0.000000 8 C 2.419340 1.384547 0.000000 9 H 3.398861 2.140998 1.083753 0.000000 10 H 2.137285 1.082475 2.151604 2.479906 0.000000 11 C 1.496724 2.491897 3.774553 4.632521 2.656757 12 O 2.361762 2.795411 4.179546 4.827440 2.455962 13 C 2.595676 3.866507 5.014790 5.970516 4.164733 14 H 2.886455 4.199705 5.211799 6.208148 4.628305 15 H 3.490302 4.621394 5.873572 6.760820 4.705338 16 H 2.887228 4.201804 5.214549 6.208850 4.629073 17 H 2.158004 3.392772 3.856758 4.940499 4.280981 18 H 3.400163 3.859072 3.387120 4.283598 4.941424 19 C 6.506822 5.809753 4.469670 4.207778 6.509523 20 C 7.131576 6.541247 5.190438 5.008242 7.311421 21 C 6.535264 6.093710 4.817041 4.821939 6.941655 22 C 5.180417 4.815277 3.619599 3.820893 5.714086 23 H 5.005499 4.827946 3.826278 4.194302 5.753549 24 H 7.288479 6.926963 5.702456 5.737194 7.784411 25 C 8.638131 8.033141 6.672167 6.414463 8.773816 26 H 9.102433 8.368357 6.991770 6.587533 9.015092 27 H 9.055333 8.573737 7.251250 7.104826 9.376854 28 H 9.116274 8.521208 7.166539 6.904150 9.258916 29 H 7.242545 6.477440 5.173955 4.799689 7.087860 30 H 4.938983 4.157564 2.982121 2.776946 4.769015 11 12 13 14 15 11 C 0.000000 12 O 1.216384 0.000000 13 C 1.516321 2.375449 0.000000 14 H 2.163264 3.096581 1.093102 0.000000 15 H 2.130694 2.479680 1.087783 1.779936 0.000000 16 H 2.163126 3.095641 1.093092 1.762058 1.779952 17 H 2.774307 3.980736 2.627671 2.409651 3.708336 18 H 4.682798 5.737526 4.998251 4.763824 6.085488 19 C 7.975199 8.551879 8.921207 8.763887 9.915669 20 C 8.627598 9.286583 9.480718 9.363420 10.512640 21 C 8.017676 8.752760 8.776824 8.731505 9.822701 22 C 6.652439 7.410175 7.409502 7.410170 8.449359 23 H 6.402869 7.217486 7.041557 7.120927 8.075619 24 H 8.741312 9.511747 9.418213 9.402257 10.467751 25 C 10.134104 10.788080 10.970373 10.825972 12.008534 26 H 10.586002 11.149568 11.518479 11.382941 12.529295 27 H 10.543144 11.272233 11.273073 11.031821 12.330265 28 H 10.608512 11.266976 11.430118 11.354119 12.470047 29 H 8.671254 9.179915 9.656200 9.452646 10.622060 30 H 6.307439 6.774494 7.357609 7.188015 8.275352 16 17 18 19 20 16 H 0.000000 17 H 2.418212 0.000000 18 H 4.772391 2.449755 0.000000 19 C 8.990495 6.859695 4.761279 0.000000 20 C 9.394312 7.244742 4.945498 1.396082 0.000000 21 C 8.552884 6.476236 4.162940 2.390387 1.395806 22 C 7.184163 5.167795 2.982644 2.767308 2.426947 23 H 6.671208 4.800862 2.786300 3.851270 3.403062 24 H 9.086701 7.068599 4.759756 3.377659 2.148339 25 C 10.865958 8.684550 6.326264 2.528764 1.507659 26 H 11.493864 9.345561 7.065192 2.701530 2.160218 27 H 11.164742 8.886206 6.477248 3.040624 2.157601 28 H 11.238043 9.129954 6.766014 3.394058 2.159911 29 H 9.812155 7.685454 5.671287 1.084847 2.148647 30 H 7.630956 5.671125 4.157176 2.143849 3.403320 21 22 23 24 25 21 C 0.000000 22 C 1.389555 0.000000 23 H 2.143971 1.084046 0.000000 24 H 1.084820 2.140776 2.456744 0.000000 25 C 2.529329 3.811578 4.672506 2.731427 0.000000 26 H 3.384728 4.553221 5.486566 3.703744 1.091618 27 H 3.064326 4.306522 5.130635 3.182963 1.094680 28 H 2.689326 4.061587 4.747179 2.481234 1.091474 29 H 3.377677 3.852074 4.936071 4.280409 2.730275 30 H 3.851626 3.382072 4.282720 4.936392 4.671749 26 27 28 29 30 26 H 0.000000 27 H 1.761307 0.000000 28 H 1.767225 1.761638 0.000000 29 H 2.507145 3.137035 3.720991 0.000000 30 H 4.760776 5.102213 5.497971 2.456335 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2275853 0.2003578 0.1909941 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2280298378 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.56D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.001506 0.001256 0.001312 Rot= 1.000000 -0.000144 -0.000141 -0.000077 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) = -655.457809517 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0043 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 0.000766213 -0.001806819 -0.001713438 2 6 -0.000595092 0.003058215 0.001505592 3 6 -0.001377229 -0.001958422 0.002493115 4 6 0.001177083 0.000729326 -0.002206666 5 6 -0.000011620 0.000009274 -0.000004178 6 6 0.000007766 -0.000008718 -0.000000826 7 6 -0.000003598 0.000010864 0.000000910 8 6 0.000044170 -0.000005977 -0.000042355 9 1 0.000010889 0.000004471 0.000010206 10 1 -0.000000465 -0.000005740 0.000001734 11 6 -0.000009588 0.000000460 -0.000001668 12 8 0.000008506 0.000000637 0.000004015 13 6 -0.000003043 -0.000005878 0.000001164 14 1 -0.000000962 -0.000001420 -0.000001272 15 1 0.000001451 0.000000990 -0.000001330 16 1 0.000001497 0.000000493 -0.000001091 17 1 -0.000001782 0.000000705 0.000001868 18 1 0.000009504 0.000000898 -0.000001609 19 6 -0.000003287 0.000012916 -0.000006765 20 6 -0.000010088 -0.000001385 0.000008982 21 6 0.000017282 -0.000011617 -0.000011094 22 6 -0.000009628 -0.000024152 -0.000022203 23 1 -0.000006732 -0.000000216 -0.000000367 24 1 -0.000001644 0.000004064 0.000000585 25 6 0.000009072 0.000004128 -0.000011247 26 1 -0.000002466 -0.000001434 0.000003105 27 1 -0.000003000 -0.000002546 0.000002096 28 1 -0.000000353 -0.000000672 0.000003809 29 1 0.000001824 -0.000006471 0.000000304 30 1 -0.000014679 0.000004027 -0.000011376 ------------------------------------------------------------------- Cartesian Forces: Max 0.003058215 RMS 0.000645528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410818 RMS 0.000308093 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 21 out of 31 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= -3.05D-06 DEPred=-3.02D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 2.0492D+00 7.2781D-02 Trust test= 1.01D+00 RLast= 2.43D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00004 0.00137 0.00421 0.01229 0.01592 Eigenvalues --- 0.01628 0.01749 0.01794 0.01896 0.02082 Eigenvalues --- 0.02142 0.02160 0.02194 0.02229 0.02260 Eigenvalues --- 0.02343 0.02433 0.02509 0.02617 0.02669 Eigenvalues --- 0.02739 0.03560 0.06575 0.06762 0.07015 Eigenvalues --- 0.07140 0.12407 0.12871 0.13589 0.14274 Eigenvalues --- 0.14429 0.14877 0.15234 0.15544 0.15833 Eigenvalues --- 0.15931 0.15997 0.16025 0.16045 0.16215 Eigenvalues --- 0.18507 0.20109 0.20511 0.20748 0.21569 Eigenvalues --- 0.22248 0.22638 0.22980 0.23190 0.23927 Eigenvalues --- 0.25565 0.27568 0.30339 0.31087 0.31849 Eigenvalues --- 0.31958 0.32181 0.33970 0.34207 0.34464 Eigenvalues --- 0.34479 0.34560 0.34690 0.35112 0.35346 Eigenvalues --- 0.35400 0.35582 0.35684 0.35859 0.35872 Eigenvalues --- 0.36096 0.36858 0.42114 0.42548 0.43051 Eigenvalues --- 0.44808 0.45551 0.46204 0.46580 0.47845 Eigenvalues --- 0.48199 0.50342 0.891791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.43D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41388 0.41208 0.40728 0.40603 0.40548 D61 A38 A39 A51 A49 1 0.40423 0.00696 -0.00690 -0.00576 0.00539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.11993785D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41027 -0.41027 Iteration 1 RMS(Cart)= 0.00181820 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64150 0.00002 -0.00002 0.00008 0.00006 2.64155 R2 2.62527 0.00001 0.00001 -0.00004 -0.00003 2.62524 R3 2.04841 -0.00001 -0.00001 -0.00001 -0.00002 2.04839 R4 2.80527 0.00004 -0.00004 0.00015 0.00011 2.80537 R5 2.64099 -0.00000 -0.00007 0.00002 -0.00005 2.64094 R6 2.64214 0.00001 -0.00006 0.00006 -0.00000 2.64213 R7 2.64836 0.00002 -0.00006 0.00011 0.00005 2.64841 R8 2.62418 -0.00000 0.00002 -0.00002 0.00000 2.62418 R9 2.04762 -0.00000 -0.00002 0.00001 -0.00001 2.04762 R10 2.64139 0.00002 -0.00005 0.00007 0.00002 2.64142 R11 2.04567 0.00000 -0.00001 0.00001 0.00000 2.04567 R12 2.64395 -0.00000 -0.00002 -0.00000 -0.00003 2.64393 R13 2.82840 -0.00000 0.00004 -0.00005 -0.00001 2.82839 R14 2.61641 -0.00001 0.00002 -0.00003 -0.00001 2.61641 R15 2.04558 0.00000 -0.00002 0.00003 0.00002 2.04560 R16 2.04800 -0.00001 -0.00002 -0.00001 -0.00003 2.04797 R17 2.29863 0.00000 -0.00001 0.00001 0.00000 2.29864 R18 2.86543 -0.00001 0.00003 -0.00005 -0.00002 2.86541 R19 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R20 2.05561 0.00000 0.00000 -0.00000 0.00000 2.05561 R21 2.06564 0.00000 0.00000 0.00000 0.00000 2.06565 R22 2.63821 -0.00000 -0.00001 0.00005 0.00003 2.63825 R23 2.05006 0.00000 -0.00000 0.00002 0.00001 2.05008 R24 2.63769 0.00001 -0.00005 -0.00001 -0.00006 2.63763 R25 2.84906 -0.00000 0.00006 -0.00006 0.00001 2.84907 R26 2.62588 -0.00001 0.00004 0.00001 0.00004 2.62592 R27 2.05001 0.00000 -0.00001 0.00001 0.00000 2.05001 R28 2.04855 -0.00000 -0.00002 0.00001 -0.00001 2.04854 R29 2.06286 0.00000 0.00002 0.00002 0.00004 2.06290 R30 2.06864 0.00000 -0.00003 0.00003 -0.00001 2.06864 R31 2.06259 -0.00000 -0.00001 -0.00003 -0.00004 2.06255 A1 2.10906 -0.00001 0.00004 -0.00004 0.00001 2.10907 A2 2.08534 0.00002 0.00000 0.00007 0.00007 2.08541 A3 2.08875 -0.00001 -0.00004 -0.00003 -0.00008 2.08867 A4 2.10879 0.00003 0.00005 0.00008 0.00013 2.10892 A5 2.06018 0.00001 0.00001 -0.00005 -0.00004 2.06014 A6 2.11338 -0.00000 0.00003 -0.00007 -0.00004 2.11334 A7 2.10736 0.00001 0.00002 0.00007 0.00009 2.10745 A8 2.11042 0.00001 0.00004 -0.00005 -0.00001 2.11042 A9 2.06448 0.00001 0.00002 -0.00005 -0.00003 2.06445 A10 2.10896 -0.00001 0.00004 -0.00002 0.00002 2.10898 A11 2.08372 0.00001 0.00000 0.00004 0.00004 2.08376 A12 2.09044 -0.00000 -0.00004 -0.00002 -0.00006 2.09038 A13 2.10671 0.00000 -0.00002 0.00003 0.00001 2.10672 A14 2.07504 -0.00000 0.00006 -0.00008 -0.00002 2.07503 A15 2.10138 0.00000 -0.00004 0.00005 0.00001 2.10139 A16 2.06900 0.00000 -0.00004 0.00002 -0.00002 2.06898 A17 2.14232 0.00000 -0.00001 0.00003 0.00002 2.14234 A18 2.07186 -0.00000 0.00005 -0.00005 -0.00000 2.07186 A19 2.10682 0.00000 0.00007 -0.00005 0.00002 2.10684 A20 2.06573 0.00000 0.00000 0.00002 0.00002 2.06575 A21 2.11063 -0.00000 -0.00007 0.00004 -0.00004 2.11059 A22 2.11028 -0.00001 -0.00006 0.00007 0.00002 2.11029 A23 2.08151 0.00002 0.00003 0.00002 0.00004 2.08155 A24 2.09127 -0.00001 0.00003 -0.00009 -0.00006 2.09122 A25 2.10635 0.00001 -0.00003 0.00007 0.00004 2.10639 A26 2.07633 -0.00000 0.00001 -0.00002 -0.00001 2.07632 A27 2.10051 -0.00001 0.00002 -0.00006 -0.00003 2.10048 A28 1.93655 -0.00000 0.00004 -0.00004 -0.00000 1.93655 A29 1.89708 0.00000 0.00002 -0.00002 -0.00000 1.89707 A30 1.93637 -0.00000 -0.00000 -0.00000 -0.00000 1.93636 A31 1.90944 0.00000 -0.00003 0.00005 0.00002 1.90946 A32 1.87470 0.00000 -0.00003 0.00004 0.00001 1.87472 A33 1.90948 -0.00000 -0.00001 -0.00002 -0.00002 1.90946 A34 2.11616 0.00001 -0.00003 0.00005 0.00002 2.11618 A35 2.08166 -0.00001 0.00002 -0.00007 -0.00005 2.08161 A36 2.08535 0.00000 0.00001 0.00002 0.00003 2.08538 A37 2.05570 0.00000 -0.00003 0.00000 -0.00003 2.05567 A38 2.11308 0.00000 -0.00006 -0.00001 -0.00007 2.11301 A39 2.11421 -0.00000 0.00009 0.00001 0.00010 2.11431 A40 2.11578 0.00000 0.00008 -0.00007 0.00001 2.11579 A41 2.08529 -0.00000 -0.00003 0.00003 -0.00000 2.08529 A42 2.08211 -0.00000 -0.00004 0.00004 -0.00001 2.08210 A43 2.10937 0.00000 -0.00005 0.00009 0.00004 2.10940 A44 2.08522 0.00001 0.00010 -0.00007 0.00003 2.08525 A45 2.08837 -0.00001 -0.00004 -0.00002 -0.00006 2.08831 A46 1.94458 -0.00000 -0.00005 0.00002 -0.00003 1.94455 A47 1.93763 0.00000 -0.00002 0.00002 0.00000 1.93763 A48 1.94430 0.00000 -0.00006 0.00007 0.00001 1.94431 A49 1.87341 -0.00000 0.00003 -0.00013 -0.00010 1.87331 A50 1.88662 0.00000 0.00001 0.00001 0.00002 1.88663 A51 1.87410 0.00000 0.00010 0.00000 0.00010 1.87420 D1 3.11019 0.00050 0.00143 -0.00054 0.00089 3.11108 D2 0.01200 -0.00043 -0.00087 0.00041 -0.00046 0.01154 D3 -0.02254 0.00056 0.00142 -0.00057 0.00084 -0.02170 D4 -3.12073 -0.00037 -0.00088 0.00037 -0.00051 -3.12124 D5 -0.00388 0.00019 0.00028 -0.00004 0.00023 -0.00364 D6 -3.13999 0.00012 0.00013 -0.00012 0.00001 -3.13998 D7 3.12883 0.00013 0.00029 -0.00001 0.00028 3.12911 D8 -0.00727 0.00006 0.00014 -0.00009 0.00006 -0.00722 D9 -2.09439 -0.00241 -0.00000 0.00000 -0.00000 -2.09439 D10 1.00032 -0.00146 0.00210 -0.00073 0.00137 1.00169 D11 1.00246 -0.00146 0.00237 -0.00098 0.00139 1.00386 D12 -2.18600 -0.00050 0.00447 -0.00170 0.00276 -2.18324 D13 -0.01718 0.00043 0.00104 -0.00066 0.00038 -0.01680 D14 -3.13565 0.00037 0.00069 -0.00038 0.00031 -3.13534 D15 -3.11525 -0.00050 -0.00126 0.00028 -0.00098 -3.11623 D16 0.04947 -0.00056 -0.00161 0.00056 -0.00105 0.04841 D17 3.11164 0.00050 0.00144 -0.00072 0.00072 3.11236 D18 -0.01756 0.00055 0.00134 -0.00064 0.00070 -0.01686 D19 0.01571 -0.00043 -0.00060 -0.00001 -0.00061 0.01510 D20 -3.11348 -0.00037 -0.00071 0.00007 -0.00063 -3.11412 D21 -3.11237 -0.00049 -0.00147 0.00076 -0.00071 -3.11308 D22 0.04644 -0.00056 -0.00156 0.00054 -0.00102 0.04542 D23 -0.01652 0.00044 0.00058 0.00005 0.00063 -0.01589 D24 -3.14090 0.00037 0.00049 -0.00017 0.00032 -3.14058 D25 -0.00663 0.00018 0.00032 -0.00005 0.00026 -0.00637 D26 -3.13730 0.00012 0.00003 0.00014 0.00017 -3.13713 D27 3.12252 0.00012 0.00042 -0.00014 0.00028 3.12280 D28 -0.00815 0.00007 0.00014 0.00006 0.00019 -0.00795 D29 -0.00203 0.00008 0.00001 0.00008 0.00009 -0.00195 D30 -3.14086 -0.00001 -0.00025 0.00026 0.00001 -3.14085 D31 3.12847 0.00013 0.00030 -0.00012 0.00018 3.12864 D32 -0.01036 0.00005 0.00004 0.00007 0.00010 -0.01026 D33 0.00124 -0.00007 -0.00003 -0.00004 -0.00007 0.00116 D34 3.13930 -0.00013 -0.00014 0.00007 -0.00007 3.13923 D35 3.14018 0.00001 0.00022 -0.00022 0.00000 3.14018 D36 -0.00494 -0.00005 0.00011 -0.00011 0.00000 -0.00494 D37 -3.14099 0.00004 0.00029 -0.00017 0.00012 -3.14087 D38 0.00041 0.00004 0.00028 -0.00017 0.00011 0.00052 D39 0.00337 -0.00004 0.00003 0.00001 0.00004 0.00341 D40 -3.13842 -0.00004 0.00002 0.00001 0.00003 -3.13838 D41 0.00823 -0.00019 -0.00027 -0.00003 -0.00029 0.00794 D42 3.13251 -0.00012 -0.00018 0.00020 0.00002 3.13253 D43 -3.12974 -0.00013 -0.00016 -0.00014 -0.00030 -3.13004 D44 -0.00546 -0.00006 -0.00007 0.00009 0.00002 -0.00545 D45 1.04011 0.00000 -0.00010 0.00004 -0.00006 1.04005 D46 3.14045 0.00000 -0.00010 0.00006 -0.00004 3.14041 D47 -1.04245 -0.00000 -0.00010 0.00003 -0.00007 -1.04253 D48 -2.10168 -0.00000 -0.00011 0.00004 -0.00007 -2.10175 D49 -0.00133 0.00000 -0.00011 0.00006 -0.00005 -0.00138 D50 2.09894 -0.00000 -0.00011 0.00003 -0.00008 2.09886 D51 0.00056 0.00007 0.00016 -0.00008 0.00009 0.00065 D52 -3.11983 -0.00000 0.00001 -0.00011 -0.00010 -3.11993 D53 3.13666 0.00013 0.00031 -0.00000 0.00031 3.13697 D54 0.01627 0.00006 0.00016 -0.00004 0.00012 0.01639 D55 -0.00577 -0.00007 0.00001 -0.00018 -0.00017 -0.00594 D56 3.13113 -0.00013 -0.00014 0.00008 -0.00006 3.13107 D57 3.11460 -0.00000 0.00016 -0.00014 0.00002 3.11462 D58 -0.03168 -0.00006 0.00001 0.00012 0.00013 -0.03155 D59 -0.55607 0.00004 -0.00270 -0.00278 -0.00548 -0.56155 D60 1.53100 0.00004 -0.00271 -0.00292 -0.00563 1.52537 D61 -2.66443 0.00004 -0.00264 -0.00286 -0.00549 -2.66993 D62 2.60744 -0.00004 -0.00286 -0.00282 -0.00568 2.60176 D63 -1.58868 -0.00004 -0.00287 -0.00296 -0.00582 -1.59450 D64 0.49908 -0.00004 -0.00279 -0.00290 -0.00569 0.49339 D65 0.01441 -0.00018 -0.00063 0.00056 -0.00007 0.01434 D66 3.13284 -0.00012 -0.00027 0.00028 0.00001 3.13285 D67 -3.12250 -0.00012 -0.00048 0.00030 -0.00018 -3.12268 D68 -0.00407 -0.00007 -0.00012 0.00002 -0.00011 -0.00418 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.010725 0.001800 NO RMS Displacement 0.001818 0.001200 NO Predicted change in Energy=-1.637408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970471 -0.943195 1.640967 2 6 0 0.080173 -0.111243 1.243489 3 6 0 1.402907 -0.183099 1.913615 4 6 0 1.937287 0.934310 2.562212 5 6 0 3.158454 0.859633 3.219127 6 6 0 3.878471 -0.337943 3.253325 7 6 0 3.340675 -1.459859 2.613343 8 6 0 2.122621 -1.384787 1.959381 9 1 0 1.723556 -2.260617 1.461227 10 1 0 3.901843 -2.385149 2.639795 11 6 0 5.197491 -0.470036 3.948243 12 8 0 5.792691 -1.530837 3.953900 13 6 0 5.783703 0.741104 4.647308 14 1 0 5.110855 1.105720 5.427820 15 1 0 6.735310 0.459800 5.092937 16 1 0 5.941312 1.561161 3.941955 17 1 0 3.540724 1.742990 3.714509 18 1 0 1.383607 1.865717 2.560066 19 6 0 -2.218819 -0.851207 1.038395 20 6 0 -2.466371 0.074238 0.022832 21 6 0 -1.416401 0.905998 -0.369496 22 6 0 -0.167418 0.822798 0.233866 23 1 0 0.632336 1.475787 -0.096496 24 1 0 -1.575556 1.628478 -1.162924 25 6 0 -3.830310 0.189512 -0.609171 26 1 0 -4.341215 -0.774889 -0.633274 27 1 0 -4.466055 0.881426 -0.047567 28 1 0 -3.764827 0.564138 -1.632224 29 1 0 -3.016523 -1.508475 1.367901 30 1 0 -0.809742 -1.663158 2.435188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397851 0.000000 3 C 2.506992 1.484540 0.000000 4 C 3.581728 2.506209 1.398157 0.000000 5 C 4.773762 3.784384 2.423551 1.388656 0.000000 6 C 5.145704 4.303244 2.819081 2.421666 1.397778 7 C 4.449544 3.784989 2.423774 2.775637 2.404209 8 C 3.140638 2.511177 1.401476 2.403324 2.774407 9 H 3.004279 2.714394 2.150245 3.386061 3.858123 10 H 5.178449 4.661060 3.408964 3.858019 3.378885 11 C 6.602361 5.799257 4.315196 3.810801 2.541122 12 O 7.171844 6.480312 5.024875 4.783084 3.632278 13 C 7.582468 6.696472 5.245817 4.379483 2.990933 14 H 7.451231 6.655629 5.268735 4.279326 2.958167 15 H 8.559414 7.709423 6.241469 5.445251 4.057700 16 H 7.703187 6.665703 5.268180 4.281220 2.959546 17 H 5.645002 4.638915 3.394598 2.133720 1.082521 18 H 3.778414 2.709370 2.148469 1.083552 2.143980 19 C 1.389218 2.423834 3.785403 4.773186 6.049598 20 C 2.427188 2.830068 4.314231 5.155615 6.517039 21 C 2.767730 2.424094 3.787773 4.454541 5.814608 22 C 2.396572 1.397523 2.509842 3.140606 4.469291 23 H 3.382195 2.149211 2.717762 3.010784 4.213582 24 H 3.852459 3.399837 4.649532 5.167066 6.496488 25 C 3.811144 4.337588 5.821499 6.624014 7.996734 26 H 4.069694 4.848849 6.311244 7.249281 8.588230 27 H 4.289463 4.829120 6.278867 6.914949 8.294872 28 H 4.560072 4.848699 6.311641 7.088330 8.459004 29 H 2.140195 3.399597 4.646051 5.651001 6.867701 30 H 1.083959 2.149543 2.712642 3.782743 4.767139 6 7 8 9 10 6 C 0.000000 7 C 1.399105 0.000000 8 C 2.419335 1.384543 0.000000 9 H 3.398816 2.140948 1.083739 0.000000 10 H 2.137291 1.082483 2.151585 2.479811 0.000000 11 C 1.496721 2.491882 3.774542 4.632457 2.656764 12 O 2.361787 2.795445 4.179576 4.827407 2.456018 13 C 2.595658 3.866476 5.014767 5.970447 4.164728 14 H 2.886410 4.199644 5.211740 6.208050 4.628278 15 H 3.490286 4.621366 5.873549 6.760745 4.705335 16 H 2.887234 4.201794 5.214557 6.208821 4.629083 17 H 2.158019 3.392761 3.856744 4.940470 4.280998 18 H 3.400158 3.859069 3.387143 4.283649 4.941430 19 C 6.507404 5.810241 4.470014 4.208034 6.509990 20 C 7.131830 6.541099 5.190165 5.007596 7.311034 21 C 6.535128 6.092978 4.816227 4.820615 6.940548 22 C 5.180123 4.814473 3.618717 3.819640 5.712994 23 H 5.004829 4.826629 3.824979 4.192611 5.751851 24 H 7.288106 6.925847 5.701322 5.735449 7.782787 25 C 8.638425 8.032935 6.671826 6.413666 8.773303 26 H 9.102737 8.367864 6.991067 6.586029 9.014096 27 H 9.056151 8.573628 7.250807 7.103533 9.376254 28 H 9.116049 8.521125 7.166588 6.904421 9.258848 29 H 7.243336 6.478230 5.174548 4.800290 7.088728 30 H 4.940130 4.159210 2.983728 2.779057 4.770971 11 12 13 14 15 11 C 0.000000 12 O 1.216386 0.000000 13 C 1.516310 2.375418 0.000000 14 H 2.163252 3.096575 1.093100 0.000000 15 H 2.130682 2.479632 1.087784 1.779947 0.000000 16 H 2.163115 3.095591 1.093095 1.762066 1.779941 17 H 2.774345 3.980780 2.627707 2.409743 3.708372 18 H 4.682787 5.737541 4.998218 4.763821 6.085456 19 C 7.975849 8.552565 8.921887 8.764744 9.916375 20 C 8.627854 9.286639 9.481255 9.364411 10.513113 21 C 8.017475 8.752196 8.777073 8.732344 9.822814 22 C 6.652087 7.409531 7.409519 7.410625 8.449260 23 H 6.402092 7.216285 7.041308 7.121246 8.075193 24 H 8.740822 9.510743 9.418329 9.403153 10.467670 25 C 10.134408 10.788112 10.971056 10.827240 12.009139 26 H 10.586319 11.149425 11.519407 11.384867 12.530099 27 H 10.544054 11.272649 11.274710 11.033919 12.331794 28 H 10.608218 11.266759 11.429710 11.354086 12.469626 29 H 8.672171 9.180966 9.657075 9.453636 10.623006 30 H 6.308703 6.776143 7.358496 7.188602 8.276376 16 17 18 19 20 16 H 0.000000 17 H 2.418184 0.000000 18 H 4.772321 2.449685 0.000000 19 C 8.990990 6.860304 4.761788 0.000000 20 C 9.394657 7.245577 4.946643 1.396101 0.000000 21 C 8.552999 6.477093 4.164545 2.390356 1.395773 22 C 7.184127 5.168359 2.984051 2.767274 2.426945 23 H 6.670952 4.801445 2.788148 3.851229 3.403022 24 H 9.086673 7.069568 4.761678 3.377637 2.148309 25 C 10.866405 8.685599 6.327610 2.528729 1.507663 26 H 11.494355 9.347079 7.067093 2.702752 2.160216 27 H 11.166539 8.888420 6.479747 3.038322 2.157602 28 H 11.237200 9.129530 6.765779 3.394930 2.159908 29 H 9.812809 7.686096 5.671646 1.084853 2.148687 30 H 7.631730 5.671425 4.156842 2.143780 3.403296 21 22 23 24 25 21 C 0.000000 22 C 1.389578 0.000000 23 H 2.143948 1.084038 0.000000 24 H 1.084821 2.140794 2.456699 0.000000 25 C 2.529378 3.811632 4.672531 2.731516 0.000000 26 H 3.383711 4.552485 5.485425 3.702104 1.091638 27 H 3.066697 4.308239 5.133152 3.187019 1.094677 28 H 2.688207 4.060856 4.746010 2.479107 1.091453 29 H 3.377664 3.852047 4.936036 4.280413 2.730242 30 H 3.851603 3.382067 4.282755 4.936370 4.671652 26 27 28 29 30 26 H 0.000000 27 H 1.761255 0.000000 28 H 1.767234 1.761684 0.000000 29 H 2.509514 3.133100 3.722423 0.000000 30 H 4.761910 5.099765 5.498838 2.456198 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2278238 0.2003368 0.1909908 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2148190878 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.56D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000363 0.000109 0.000327 Rot= 1.000000 0.000016 -0.000034 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) = -655.457809671 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0043 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 0.000760499 -0.001778459 -0.001698858 2 6 -0.000580192 0.002978222 0.001463501 3 6 -0.001326855 -0.001923743 0.002415425 4 6 0.001153648 0.000718296 -0.002180393 5 6 -0.000000261 0.000000999 -0.000002036 6 6 0.000001090 0.000000992 0.000000709 7 6 -0.000000727 0.000000315 -0.000000012 8 6 -0.000001489 -0.000001602 0.000002256 9 1 0.000002445 0.000001417 0.000001111 10 1 0.000000571 0.000001031 -0.000001238 11 6 -0.000000363 0.000001857 0.000001187 12 8 -0.000001173 -0.000000650 -0.000000455 13 6 -0.000000030 -0.000000188 0.000001040 14 1 -0.000000620 0.000000234 -0.000000317 15 1 0.000000139 0.000001012 -0.000000079 16 1 -0.000000193 0.000000536 0.000000046 17 1 0.000000347 0.000000652 0.000000396 18 1 0.000000164 -0.000000543 -0.000000052 19 6 0.000001738 0.000002786 -0.000002709 20 6 -0.000007859 -0.000005482 -0.000000093 21 6 0.000005989 0.000003415 -0.000000231 22 6 -0.000007569 0.000001285 -0.000000541 23 1 0.000000672 -0.000000074 0.000000674 24 1 0.000000921 -0.000000776 0.000000090 25 6 0.000008190 -0.000002565 -0.000001339 26 1 -0.000001745 -0.000000047 0.000000291 27 1 -0.000002146 0.000000156 0.000000753 28 1 -0.000000268 0.000000295 0.000001575 29 1 -0.000000541 -0.000001203 0.000000753 30 1 -0.000004385 0.000001831 -0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002978222 RMS 0.000631336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002385594 RMS 0.000304745 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 21 out of 31 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= -1.55D-07 DEPred=-1.64D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 1.45D-02 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00004 0.00137 0.00422 0.01229 0.01593 Eigenvalues --- 0.01629 0.01756 0.01794 0.01910 0.02082 Eigenvalues --- 0.02141 0.02160 0.02194 0.02230 0.02277 Eigenvalues --- 0.02347 0.02433 0.02509 0.02622 0.02667 Eigenvalues --- 0.02739 0.03560 0.06574 0.06762 0.07014 Eigenvalues --- 0.07141 0.12370 0.12798 0.13586 0.14275 Eigenvalues --- 0.14430 0.14878 0.15231 0.15545 0.15831 Eigenvalues --- 0.15932 0.15997 0.16026 0.16046 0.16215 Eigenvalues --- 0.18488 0.19980 0.20292 0.20749 0.21548 Eigenvalues --- 0.22225 0.22639 0.22979 0.23192 0.23923 Eigenvalues --- 0.25575 0.27566 0.30331 0.31086 0.31858 Eigenvalues --- 0.31964 0.32180 0.33967 0.34205 0.34464 Eigenvalues --- 0.34469 0.34565 0.34674 0.35111 0.35348 Eigenvalues --- 0.35399 0.35583 0.35687 0.35857 0.35872 Eigenvalues --- 0.36094 0.36764 0.42114 0.42533 0.43056 Eigenvalues --- 0.44490 0.45544 0.46110 0.46578 0.47394 Eigenvalues --- 0.48056 0.50285 0.891761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.35D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41394 0.41207 0.40727 0.40608 0.40540 D61 A38 A39 A51 A49 1 0.40421 0.00693 -0.00691 -0.00576 0.00543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.57127901D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.61647 -2.00000 0.38353 Iteration 1 RMS(Cart)= 0.00196551 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64155 -0.00000 0.00011 -0.00004 0.00007 2.64163 R2 2.62524 -0.00000 -0.00005 -0.00001 -0.00006 2.62518 R3 2.04839 -0.00000 -0.00003 0.00002 -0.00001 2.04837 R4 2.80537 0.00001 0.00021 -0.00016 0.00005 2.80543 R5 2.64094 -0.00001 -0.00002 -0.00003 -0.00004 2.64089 R6 2.64213 -0.00000 0.00005 -0.00003 0.00002 2.64216 R7 2.64841 -0.00001 0.00013 -0.00014 -0.00000 2.64840 R8 2.62418 -0.00000 -0.00002 0.00000 -0.00002 2.62416 R9 2.04762 -0.00000 0.00001 -0.00001 -0.00000 2.04761 R10 2.64142 0.00000 0.00008 -0.00009 -0.00001 2.64141 R11 2.04567 0.00000 0.00001 -0.00001 0.00000 2.04567 R12 2.64393 0.00001 -0.00002 0.00002 -0.00000 2.64393 R13 2.82839 -0.00000 -0.00005 0.00004 -0.00000 2.82839 R14 2.61641 0.00000 -0.00003 0.00004 0.00001 2.61641 R15 2.04560 -0.00000 0.00004 -0.00005 -0.00000 2.04559 R16 2.04797 -0.00000 -0.00003 0.00002 -0.00001 2.04796 R17 2.29864 0.00000 0.00001 -0.00001 -0.00000 2.29864 R18 2.86541 0.00000 -0.00006 0.00006 -0.00000 2.86541 R19 2.06566 -0.00000 -0.00001 0.00001 0.00000 2.06566 R20 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R21 2.06565 0.00000 0.00001 -0.00001 0.00000 2.06565 R22 2.63825 0.00000 0.00007 -0.00002 0.00005 2.63829 R23 2.05008 0.00000 0.00002 -0.00001 0.00002 2.05009 R24 2.63763 0.00001 -0.00005 0.00001 -0.00004 2.63759 R25 2.84907 -0.00000 -0.00005 0.00002 -0.00003 2.84904 R26 2.62592 -0.00000 0.00004 0.00001 0.00004 2.62597 R27 2.05001 -0.00000 0.00001 -0.00002 -0.00001 2.05000 R28 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R29 2.06290 0.00000 0.00004 0.00000 0.00005 2.06294 R30 2.06864 0.00000 0.00002 -0.00001 0.00001 2.06865 R31 2.06255 -0.00000 -0.00005 0.00000 -0.00005 2.06250 A1 2.10907 -0.00001 -0.00003 0.00004 0.00001 2.10908 A2 2.08541 0.00001 0.00011 -0.00007 0.00004 2.08546 A3 2.08867 0.00000 -0.00008 0.00003 -0.00005 2.08862 A4 2.10892 0.00001 0.00016 -0.00010 0.00007 2.10899 A5 2.06014 0.00003 -0.00008 0.00004 -0.00004 2.06010 A6 2.11334 -0.00000 -0.00009 0.00006 -0.00003 2.11331 A7 2.10745 0.00000 0.00013 -0.00012 0.00001 2.10746 A8 2.11042 0.00000 -0.00005 0.00008 0.00003 2.11045 A9 2.06445 0.00003 -0.00007 0.00003 -0.00004 2.06441 A10 2.10898 -0.00001 -0.00001 0.00004 0.00004 2.10902 A11 2.08376 0.00000 0.00006 -0.00008 -0.00002 2.08374 A12 2.09038 0.00001 -0.00006 0.00004 -0.00002 2.09036 A13 2.10672 -0.00000 0.00004 -0.00005 -0.00001 2.10671 A14 2.07503 0.00000 -0.00009 0.00009 0.00000 2.07503 A15 2.10139 0.00000 0.00005 -0.00004 0.00001 2.10139 A16 2.06898 0.00001 0.00000 -0.00001 -0.00001 2.06897 A17 2.14234 -0.00000 0.00004 -0.00004 0.00000 2.14234 A18 2.07186 -0.00000 -0.00005 0.00006 0.00001 2.07187 A19 2.10684 0.00000 -0.00004 0.00005 0.00002 2.10686 A20 2.06575 -0.00000 0.00003 -0.00003 -0.00000 2.06574 A21 2.11059 0.00000 0.00001 -0.00002 -0.00001 2.11058 A22 2.11029 -0.00002 0.00008 -0.00008 0.00000 2.11030 A23 2.08155 0.00001 0.00005 -0.00002 0.00002 2.08158 A24 2.09122 0.00001 -0.00012 0.00009 -0.00003 2.09119 A25 2.10639 -0.00000 0.00010 -0.00011 -0.00002 2.10637 A26 2.07632 -0.00000 -0.00002 0.00002 -0.00000 2.07631 A27 2.10048 0.00000 -0.00007 0.00009 0.00002 2.10050 A28 1.93655 -0.00000 -0.00004 0.00002 -0.00002 1.93653 A29 1.89707 0.00000 -0.00003 0.00005 0.00002 1.89709 A30 1.93636 -0.00000 -0.00000 0.00001 0.00000 1.93636 A31 1.90946 0.00000 0.00006 -0.00005 0.00000 1.90946 A32 1.87472 0.00000 0.00004 -0.00005 -0.00001 1.87471 A33 1.90946 -0.00000 -0.00003 0.00003 -0.00000 1.90945 A34 2.11618 0.00000 0.00006 -0.00005 0.00002 2.11620 A35 2.08161 -0.00000 -0.00010 0.00007 -0.00003 2.08158 A36 2.08538 0.00000 0.00004 -0.00002 0.00001 2.08539 A37 2.05567 0.00000 -0.00002 -0.00000 -0.00002 2.05566 A38 2.11301 -0.00000 -0.00006 -0.00005 -0.00012 2.11289 A39 2.11431 -0.00000 0.00008 0.00005 0.00013 2.11444 A40 2.11579 -0.00000 -0.00006 0.00005 -0.00000 2.11579 A41 2.08529 0.00000 0.00003 -0.00002 0.00001 2.08529 A42 2.08210 -0.00000 0.00003 -0.00004 -0.00001 2.08210 A43 2.10940 -0.00001 0.00011 -0.00008 0.00003 2.10943 A44 2.08525 0.00001 -0.00005 0.00003 -0.00002 2.08523 A45 2.08831 0.00000 -0.00007 0.00005 -0.00001 2.08830 A46 1.94455 0.00000 0.00000 0.00002 0.00002 1.94457 A47 1.93763 0.00000 0.00002 -0.00001 0.00001 1.93764 A48 1.94431 0.00000 0.00008 -0.00007 0.00001 1.94432 A49 1.87331 -0.00000 -0.00019 0.00006 -0.00013 1.87318 A50 1.88663 0.00000 0.00002 -0.00001 0.00001 1.88664 A51 1.87420 -0.00000 0.00007 0.00002 0.00009 1.87429 D1 3.11108 0.00048 0.00010 -0.00004 0.00007 3.11114 D2 0.01154 -0.00042 0.00007 0.00001 0.00008 0.01161 D3 -0.02170 0.00054 0.00004 0.00006 0.00010 -0.02160 D4 -3.12124 -0.00036 0.00000 0.00011 0.00011 -3.12112 D5 -0.00364 0.00018 0.00012 -0.00014 -0.00002 -0.00367 D6 -3.13998 0.00012 -0.00010 0.00011 0.00000 -3.13997 D7 3.12911 0.00012 0.00018 -0.00024 -0.00006 3.12905 D8 -0.00722 0.00006 -0.00004 0.00000 -0.00004 -0.00725 D9 -2.09439 -0.00239 -0.00000 0.00000 -0.00000 -2.09440 D10 1.00169 -0.00146 0.00025 -0.00022 0.00003 1.00172 D11 1.00386 -0.00146 0.00004 -0.00005 -0.00001 1.00384 D12 -2.18324 -0.00053 0.00029 -0.00027 0.00002 -2.18322 D13 -0.01680 0.00042 -0.00036 0.00031 -0.00005 -0.01685 D14 -3.13534 0.00036 -0.00015 0.00013 -0.00002 -3.13537 D15 -3.11623 -0.00048 -0.00040 0.00036 -0.00005 -3.11627 D16 0.04841 -0.00054 -0.00019 0.00018 -0.00001 0.04840 D17 3.11236 0.00048 -0.00018 0.00033 0.00015 3.11251 D18 -0.01686 0.00054 -0.00012 0.00021 0.00009 -0.01677 D19 0.01510 -0.00042 -0.00043 0.00054 0.00012 0.01521 D20 -3.11412 -0.00036 -0.00037 0.00042 0.00006 -3.11406 D21 -3.11308 -0.00048 0.00022 -0.00036 -0.00014 -3.11322 D22 0.04542 -0.00054 -0.00020 0.00018 -0.00002 0.04540 D23 -0.01589 0.00042 0.00048 -0.00058 -0.00010 -0.01600 D24 -3.14058 0.00036 0.00006 -0.00004 0.00001 -3.14057 D25 -0.00637 0.00018 0.00013 -0.00020 -0.00008 -0.00645 D26 -3.13713 0.00012 0.00025 -0.00030 -0.00006 -3.13718 D27 3.12280 0.00012 0.00007 -0.00008 -0.00002 3.12278 D28 -0.00795 0.00006 0.00019 -0.00018 0.00000 -0.00795 D29 -0.00195 0.00007 0.00013 -0.00011 0.00002 -0.00192 D30 -3.14085 -0.00001 0.00025 -0.00021 0.00004 -3.14081 D31 3.12864 0.00013 0.00001 -0.00001 0.00000 3.12865 D32 -0.01026 0.00005 0.00013 -0.00011 0.00002 -0.01024 D33 0.00116 -0.00007 -0.00008 0.00007 -0.00001 0.00115 D34 3.13923 -0.00013 0.00002 -0.00008 -0.00006 3.13917 D35 3.14018 0.00001 -0.00020 0.00017 -0.00003 3.14015 D36 -0.00494 -0.00005 -0.00010 0.00002 -0.00007 -0.00502 D37 -3.14087 0.00004 -0.00008 -0.00003 -0.00011 -3.14099 D38 0.00052 0.00004 -0.00009 -0.00002 -0.00011 0.00041 D39 0.00341 -0.00004 0.00004 -0.00014 -0.00010 0.00332 D40 -3.13838 -0.00004 0.00004 -0.00012 -0.00009 -3.13847 D41 0.00794 -0.00018 -0.00023 0.00028 0.00006 0.00799 D42 3.13253 -0.00012 0.00020 -0.00026 -0.00006 3.13246 D43 -3.13004 -0.00012 -0.00033 0.00043 0.00010 -3.12994 D44 -0.00545 -0.00006 0.00009 -0.00011 -0.00002 -0.00546 D45 1.04005 -0.00000 0.00000 0.00009 0.00009 1.04014 D46 3.14041 0.00000 0.00003 0.00007 0.00010 3.14051 D47 -1.04253 0.00000 -0.00002 0.00013 0.00011 -1.04242 D48 -2.10175 -0.00000 -0.00001 0.00011 0.00010 -2.10165 D49 -0.00138 0.00000 0.00002 0.00008 0.00011 -0.00128 D50 2.09886 0.00000 -0.00003 0.00015 0.00012 2.09898 D51 0.00065 0.00007 -0.00001 -0.00004 -0.00005 0.00059 D52 -3.11993 -0.00000 -0.00017 0.00015 -0.00002 -3.11996 D53 3.13697 0.00013 0.00021 -0.00029 -0.00008 3.13689 D54 0.01639 0.00006 0.00005 -0.00009 -0.00005 0.01634 D55 -0.00594 -0.00007 -0.00028 0.00036 0.00008 -0.00587 D56 3.13107 -0.00013 0.00004 -0.00001 0.00004 3.13111 D57 3.11462 0.00000 -0.00012 0.00016 0.00004 3.11466 D58 -0.03155 -0.00006 0.00020 -0.00020 0.00000 -0.03155 D59 -0.56155 0.00004 -0.00634 -0.00097 -0.00731 -0.56886 D60 1.52537 0.00004 -0.00657 -0.00088 -0.00745 1.51792 D61 -2.66993 0.00003 -0.00642 -0.00092 -0.00733 -2.67726 D62 2.60176 -0.00004 -0.00651 -0.00076 -0.00727 2.59449 D63 -1.59450 -0.00004 -0.00674 -0.00068 -0.00742 -1.60192 D64 0.49339 -0.00004 -0.00658 -0.00072 -0.00730 0.48609 D65 0.01434 -0.00018 0.00048 -0.00050 -0.00002 0.01432 D66 3.13285 -0.00012 0.00027 -0.00032 -0.00005 3.13279 D67 -3.12268 -0.00012 0.00016 -0.00014 0.00002 -3.12266 D68 -0.00418 -0.00006 -0.00006 0.00004 -0.00001 -0.00419 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.012486 0.001800 NO RMS Displacement 0.001965 0.001200 NO Predicted change in Energy=-1.765287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970825 -0.942902 1.641291 2 6 0 0.080075 -0.111287 1.243644 3 6 0 1.402803 -0.183194 1.913840 4 6 0 1.937395 0.934314 2.562118 5 6 0 3.158604 0.859689 3.218945 6 6 0 3.878449 -0.337978 3.253465 7 6 0 3.340433 -1.460008 2.613868 8 6 0 2.122332 -1.384976 1.959981 9 1 0 1.723167 -2.260905 1.462092 10 1 0 3.901489 -2.385358 2.640518 11 6 0 5.197488 -0.470051 3.948346 12 8 0 5.792464 -1.530976 3.954379 13 6 0 5.783974 0.741255 4.646891 14 1 0 5.111276 1.106239 5.427359 15 1 0 6.735607 0.459993 5.092492 16 1 0 5.941591 1.561039 3.941224 17 1 0 3.541032 1.743152 3.714018 18 1 0 1.383846 1.865797 2.559738 19 6 0 -2.219060 -0.850856 1.038571 20 6 0 -2.466342 0.074327 0.022670 21 6 0 -1.416198 0.905784 -0.369756 22 6 0 -0.167269 0.822503 0.233761 23 1 0 0.632646 1.475234 -0.096727 24 1 0 -1.575123 1.628068 -1.163400 25 6 0 -3.830236 0.189509 -0.609413 26 1 0 -4.338290 -0.776245 -0.639874 27 1 0 -4.468416 0.875890 -0.043787 28 1 0 -3.765281 0.570745 -1.630028 29 1 0 -3.016923 -1.507863 1.368239 30 1 0 -0.810396 -1.662620 2.435785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397890 0.000000 3 C 2.507099 1.484568 0.000000 4 C 3.581843 2.506251 1.398169 0.000000 5 C 4.773940 3.784435 2.423580 1.388647 0.000000 6 C 5.145920 4.303303 2.819109 2.421647 1.397775 7 C 4.449747 3.785036 2.423779 2.775603 2.404199 8 C 3.140798 2.511223 1.401475 2.403305 2.774413 9 H 3.004470 2.714467 2.150254 3.386056 3.858123 10 H 5.178665 4.661101 3.408962 3.857983 3.378873 11 C 6.602588 5.799314 4.315221 3.810784 2.541118 12 O 7.172048 6.480354 5.024882 4.783053 3.632266 13 C 7.582699 6.696521 5.245840 4.379466 2.990925 14 H 7.451526 6.655737 5.268798 4.279332 2.958177 15 H 8.559673 7.709482 6.241501 5.445238 4.057696 16 H 7.703305 6.665657 5.268134 4.281157 2.959493 17 H 5.645169 4.638956 3.394624 2.133716 1.082523 18 H 3.778466 2.709388 2.148466 1.083551 2.143962 19 C 1.389185 2.423848 3.785467 4.773274 6.049732 20 C 2.427192 2.830101 4.314293 5.155703 6.517130 21 C 2.767726 2.424113 3.787802 4.454580 5.814611 22 C 2.396559 1.397500 2.509824 3.140599 4.469243 23 H 3.382189 2.149180 2.717702 3.010718 4.213435 24 H 3.852447 3.399837 4.649529 5.167065 6.496424 25 C 3.811070 4.337606 5.821546 6.624116 7.996833 26 H 4.070788 4.848892 6.311364 7.250034 8.588957 27 H 4.287265 4.829158 6.278947 6.915820 8.295608 28 H 4.560881 4.848703 6.311617 7.087086 8.457908 29 H 2.140154 3.399610 4.646117 5.651092 6.867863 30 H 1.083952 2.149599 2.712817 3.782907 4.767425 6 7 8 9 10 6 C 0.000000 7 C 1.399105 0.000000 8 C 2.419349 1.384546 0.000000 9 H 3.398809 2.140928 1.083733 0.000000 10 H 2.137288 1.082482 2.151579 2.479770 0.000000 11 C 1.496719 2.491886 3.774555 4.632442 2.656770 12 O 2.361774 2.795435 4.179570 4.827366 2.456010 13 C 2.595652 3.866475 5.014775 5.970432 4.164732 14 H 2.886424 4.199671 5.211780 6.208082 4.628317 15 H 3.490292 4.621384 5.873572 6.760743 4.705362 16 H 2.887185 4.201740 5.214506 6.208740 4.629029 17 H 2.158022 3.392757 3.856752 4.940473 4.280996 18 H 3.400136 3.859033 3.387122 4.283647 4.941393 19 C 6.507566 5.810387 4.470119 4.208179 6.510150 20 C 7.131929 6.541188 5.190248 5.007718 7.311118 21 C 6.535132 6.092990 4.816269 4.820705 6.940544 22 C 5.180073 4.814431 3.618712 3.819679 5.712937 23 H 5.004673 4.826498 3.824920 4.192599 5.751696 24 H 7.288036 6.925797 5.701326 5.735507 7.782715 25 C 8.638512 8.032991 6.671870 6.413731 8.773343 26 H 9.103019 8.367626 6.990668 6.585115 9.013555 27 H 9.056241 8.573079 7.250143 7.102314 9.375316 28 H 9.115968 8.522076 7.167775 6.906700 9.260425 29 H 7.243539 6.478416 5.174670 4.800452 7.088943 30 H 4.940501 4.159586 2.984020 2.779383 4.771386 11 12 13 14 15 11 C 0.000000 12 O 1.216386 0.000000 13 C 1.516309 2.375432 0.000000 14 H 2.163239 3.096545 1.093100 0.000000 15 H 2.130696 2.479673 1.087784 1.779950 0.000000 16 H 2.163116 3.095637 1.093095 1.762063 1.779939 17 H 2.774351 3.980783 2.627707 2.409744 3.708369 18 H 4.682764 5.737508 4.998193 4.763813 6.085432 19 C 7.976026 8.552720 8.922071 8.765016 9.916586 20 C 8.627953 9.286722 9.481347 9.364604 10.513217 21 C 8.017466 8.752185 8.777032 8.732390 9.822770 22 C 6.652026 7.409472 7.409428 7.410601 8.449165 23 H 6.401916 7.216126 7.041081 7.121082 8.074952 24 H 8.740727 9.510655 9.418187 9.403103 10.467513 25 C 10.134494 10.788170 10.971153 10.827449 12.009244 26 H 10.586622 11.149392 11.520110 11.386368 12.530743 27 H 10.544116 11.272266 11.275287 11.034356 12.332254 28 H 10.608145 11.267356 11.428782 11.352829 12.468889 29 H 8.672402 9.181174 9.657323 9.453973 10.623294 30 H 6.309099 6.776520 7.358895 7.189040 8.276820 16 17 18 19 20 16 H 0.000000 17 H 2.418155 0.000000 18 H 4.772255 2.449664 0.000000 19 C 8.991043 6.860433 4.761836 0.000000 20 C 9.394611 7.245659 4.946719 1.396126 0.000000 21 C 8.552833 6.477076 4.164589 2.390347 1.395752 22 C 7.183933 5.168295 2.984056 2.767254 2.426945 23 H 6.670630 4.801277 2.788126 3.851210 3.403017 24 H 9.086400 7.069476 4.761698 3.377631 2.148288 25 C 10.866370 8.685703 6.327725 2.528655 1.507647 26 H 11.494577 9.348125 7.068291 2.704419 2.160237 27 H 11.167721 8.889572 6.481298 3.035252 2.157596 28 H 11.235786 9.127736 6.763491 3.396052 2.159880 29 H 9.812919 7.686257 5.671686 1.084862 2.148725 30 H 7.632015 5.671692 4.156897 2.143712 3.403273 21 22 23 24 25 21 C 0.000000 22 C 1.389601 0.000000 23 H 2.143963 1.084040 0.000000 24 H 1.084814 2.140805 2.456704 0.000000 25 C 2.529440 3.811686 4.672606 2.731645 0.000000 26 H 3.382427 4.551554 5.484010 3.699985 1.091662 27 H 3.069721 4.310423 5.136424 3.192248 1.094681 28 H 2.686769 4.059899 4.744562 2.476381 1.091428 29 H 3.377668 3.852035 4.936025 4.280425 2.730138 30 H 3.851592 3.382064 4.282769 4.936351 4.671514 26 27 28 29 30 26 H 0.000000 27 H 1.761194 0.000000 28 H 1.767236 1.761725 0.000000 29 H 2.512726 3.127767 3.724279 0.000000 30 H 4.763546 5.096413 5.500009 2.456088 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2278510 0.2003332 0.1909871 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2108179316 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.56D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000000 -0.000434 0.000051 Rot= 1.000000 0.000089 0.000004 0.000050 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) = -655.457809694 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0043 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 0.000766946 -0.001775802 -0.001698631 2 6 -0.000578803 0.002980869 0.001467173 3 6 -0.001335131 -0.001921690 0.002424906 4 6 0.001140763 0.000721752 -0.002192641 5 6 -0.000000130 -0.000001408 0.000003029 6 6 -0.000000235 0.000000286 -0.000000612 7 6 -0.000000774 0.000000354 0.000000538 8 6 0.000003544 0.000001332 -0.000005236 9 1 -0.000002001 -0.000001257 0.000000043 10 1 -0.000000223 -0.000000692 0.000001505 11 6 -0.000000987 -0.000001002 -0.000001417 12 8 0.000002382 0.000001036 0.000001434 13 6 0.000000092 0.000000007 -0.000000367 14 1 0.000000033 0.000000277 0.000000579 15 1 -0.000000560 -0.000000248 0.000000370 16 1 -0.000000206 0.000000268 0.000000074 17 1 -0.000000785 -0.000000519 0.000000292 18 1 -0.000000107 0.000000678 -0.000001149 19 6 0.000000123 -0.000001728 0.000001597 20 6 0.000002404 0.000006362 0.000001259 21 6 -0.000004224 -0.000006126 -0.000001172 22 6 0.000006777 -0.000001447 0.000001479 23 1 -0.000001158 0.000000736 0.000000562 24 1 -0.000000806 0.000000766 -0.000000443 25 6 -0.000003832 -0.000000502 0.000001898 26 1 0.000001707 -0.000000398 -0.000001222 27 1 0.000001616 -0.000000610 -0.000000996 28 1 -0.000000171 0.000000112 -0.000002772 29 1 0.000000036 0.000000330 -0.000000932 30 1 0.000003714 -0.000001735 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980869 RMS 0.000632333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002386154 RMS 0.000304813 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 21 out of 31 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= -2.23D-08 DEPred=-1.77D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00003 0.00137 0.00421 0.01283 0.01603 Eigenvalues --- 0.01630 0.01782 0.01795 0.01898 0.02084 Eigenvalues --- 0.02141 0.02160 0.02191 0.02230 0.02323 Eigenvalues --- 0.02375 0.02432 0.02508 0.02631 0.02653 Eigenvalues --- 0.02715 0.03560 0.06554 0.06762 0.07020 Eigenvalues --- 0.07137 0.12377 0.12772 0.13607 0.14284 Eigenvalues --- 0.14425 0.14878 0.15222 0.15527 0.15834 Eigenvalues --- 0.15916 0.15991 0.16011 0.16046 0.16224 Eigenvalues --- 0.18189 0.19879 0.20270 0.20763 0.21469 Eigenvalues --- 0.22227 0.22686 0.22976 0.23195 0.23869 Eigenvalues --- 0.25637 0.27566 0.30329 0.31016 0.31849 Eigenvalues --- 0.31962 0.32193 0.33970 0.34205 0.34434 Eigenvalues --- 0.34527 0.34541 0.34613 0.35113 0.35352 Eigenvalues --- 0.35390 0.35582 0.35688 0.35853 0.35872 Eigenvalues --- 0.36091 0.36689 0.42115 0.42521 0.43074 Eigenvalues --- 0.44605 0.45551 0.46012 0.46587 0.47748 Eigenvalues --- 0.48173 0.50268 0.891751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.83D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41392 0.41196 0.40703 0.40648 0.40507 D61 A39 A38 A49 A51 1 0.40452 -0.00699 0.00667 0.00584 -0.00538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.53497393D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.29816 -0.27830 -0.01986 0.00000 Iteration 1 RMS(Cart)= 0.00061275 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64163 -0.00001 0.00002 -0.00001 0.00002 2.64164 R2 2.62518 0.00000 -0.00002 -0.00000 -0.00002 2.62516 R3 2.04837 0.00000 -0.00000 0.00001 0.00000 2.04837 R4 2.80543 -0.00001 0.00002 -0.00003 -0.00001 2.80542 R5 2.64089 -0.00001 -0.00001 -0.00001 -0.00002 2.64087 R6 2.64216 -0.00001 0.00001 -0.00001 -0.00001 2.64215 R7 2.64840 -0.00001 0.00000 0.00000 0.00000 2.64841 R8 2.62416 0.00000 -0.00000 0.00001 0.00001 2.62417 R9 2.04761 0.00000 -0.00000 -0.00000 -0.00000 2.04761 R10 2.64141 0.00001 -0.00000 0.00000 0.00000 2.64141 R11 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 R12 2.64393 0.00001 -0.00000 0.00000 0.00000 2.64393 R13 2.82839 0.00000 -0.00000 0.00000 -0.00000 2.82839 R14 2.61641 -0.00000 0.00000 -0.00001 -0.00001 2.61641 R15 2.04559 0.00000 -0.00000 0.00000 0.00000 2.04560 R16 2.04796 0.00000 -0.00000 0.00001 0.00000 2.04796 R17 2.29864 0.00000 -0.00000 0.00000 0.00000 2.29864 R18 2.86541 -0.00000 -0.00000 -0.00000 -0.00000 2.86541 R19 2.06566 0.00000 -0.00000 -0.00000 -0.00000 2.06566 R20 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R21 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R22 2.63829 0.00001 0.00001 0.00001 0.00003 2.63832 R23 2.05009 -0.00000 0.00000 -0.00000 0.00000 2.05009 R24 2.63759 0.00000 -0.00001 -0.00002 -0.00003 2.63756 R25 2.84904 0.00000 -0.00001 0.00001 0.00000 2.84904 R26 2.62597 0.00000 0.00001 0.00001 0.00003 2.62599 R27 2.05000 0.00000 -0.00000 0.00000 -0.00000 2.05000 R28 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R29 2.06294 -0.00000 0.00001 -0.00000 0.00001 2.06296 R30 2.06865 -0.00000 0.00000 -0.00001 -0.00000 2.06864 R31 2.06250 0.00000 -0.00002 0.00001 -0.00001 2.06249 A1 2.10908 -0.00002 0.00000 -0.00001 -0.00000 2.10908 A2 2.08546 0.00000 0.00001 -0.00003 -0.00002 2.08544 A3 2.08862 0.00001 -0.00002 0.00003 0.00002 2.08863 A4 2.10899 -0.00000 0.00002 -0.00004 -0.00002 2.10898 A5 2.06010 0.00004 -0.00001 0.00002 0.00001 2.06011 A6 2.11331 0.00000 -0.00001 0.00002 0.00001 2.11332 A7 2.10746 0.00000 0.00000 -0.00001 -0.00000 2.10746 A8 2.11045 -0.00000 0.00001 -0.00002 -0.00001 2.11044 A9 2.06441 0.00004 -0.00001 0.00002 0.00001 2.06442 A10 2.10902 -0.00002 0.00001 -0.00002 -0.00001 2.10900 A11 2.08374 0.00001 -0.00001 0.00001 0.00001 2.08375 A12 2.09036 0.00001 -0.00001 0.00001 0.00000 2.09037 A13 2.10671 -0.00000 -0.00000 0.00001 0.00001 2.10671 A14 2.07503 -0.00000 0.00000 -0.00001 -0.00001 2.07503 A15 2.10139 0.00000 0.00000 -0.00000 -0.00000 2.10139 A16 2.06897 0.00001 -0.00000 0.00000 0.00000 2.06897 A17 2.14234 -0.00000 0.00000 0.00000 0.00000 2.14234 A18 2.07187 -0.00000 0.00000 -0.00001 -0.00000 2.07186 A19 2.10686 -0.00000 0.00001 -0.00001 -0.00000 2.10685 A20 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 A21 2.11058 0.00000 -0.00000 0.00001 0.00001 2.11059 A22 2.11030 -0.00002 0.00000 -0.00000 0.00000 2.11030 A23 2.08158 0.00001 0.00001 -0.00001 0.00000 2.08158 A24 2.09119 0.00001 -0.00001 0.00001 -0.00000 2.09118 A25 2.10637 0.00000 -0.00000 0.00002 0.00001 2.10638 A26 2.07631 0.00000 -0.00000 -0.00000 -0.00000 2.07631 A27 2.10050 -0.00000 0.00001 -0.00002 -0.00001 2.10049 A28 1.93653 0.00000 -0.00001 0.00001 0.00000 1.93653 A29 1.89709 -0.00000 0.00001 -0.00001 -0.00001 1.89709 A30 1.93636 0.00000 0.00000 -0.00000 -0.00000 1.93636 A31 1.90946 -0.00000 0.00000 -0.00000 0.00000 1.90946 A32 1.87471 0.00000 -0.00000 0.00000 0.00000 1.87471 A33 1.90945 0.00000 -0.00000 0.00000 -0.00000 1.90945 A34 2.11620 -0.00000 0.00001 -0.00001 -0.00000 2.11620 A35 2.08158 0.00000 -0.00001 0.00002 0.00001 2.08159 A36 2.08539 0.00000 0.00000 -0.00001 -0.00000 2.08539 A37 2.05566 0.00001 -0.00001 0.00001 0.00000 2.05566 A38 2.11289 -0.00000 -0.00004 -0.00000 -0.00004 2.11285 A39 2.11444 -0.00000 0.00004 -0.00000 0.00004 2.11448 A40 2.11579 -0.00000 -0.00000 0.00000 0.00000 2.11579 A41 2.08529 -0.00000 0.00000 -0.00001 -0.00001 2.08529 A42 2.08210 0.00000 -0.00000 0.00000 0.00000 2.08210 A43 2.10943 -0.00002 0.00001 -0.00002 -0.00001 2.10943 A44 2.08523 0.00001 -0.00000 0.00002 0.00002 2.08524 A45 2.08830 0.00001 -0.00000 -0.00000 -0.00001 2.08829 A46 1.94457 -0.00000 0.00001 -0.00001 -0.00001 1.94456 A47 1.93764 -0.00000 0.00000 0.00001 0.00001 1.93765 A48 1.94432 0.00000 0.00000 0.00000 0.00000 1.94432 A49 1.87318 0.00000 -0.00004 0.00002 -0.00002 1.87316 A50 1.88664 -0.00000 0.00000 -0.00001 -0.00001 1.88663 A51 1.87429 0.00000 0.00003 0.00000 0.00003 1.87432 D1 3.11114 0.00048 0.00004 -0.00005 -0.00002 3.11112 D2 0.01161 -0.00042 0.00001 -0.00003 -0.00001 0.01160 D3 -0.02160 0.00054 0.00005 -0.00007 -0.00003 -0.02162 D4 -3.12112 -0.00036 0.00002 -0.00005 -0.00002 -3.12115 D5 -0.00367 0.00018 -0.00000 0.00001 0.00001 -0.00366 D6 -3.13997 0.00012 0.00000 0.00000 0.00000 -3.13997 D7 3.12905 0.00012 -0.00001 0.00003 0.00002 3.12907 D8 -0.00725 0.00006 -0.00001 0.00002 0.00001 -0.00724 D9 -2.09440 -0.00239 -0.00000 0.00000 -0.00000 -2.09440 D10 1.00172 -0.00146 0.00004 -0.00003 0.00001 1.00173 D11 1.00384 -0.00146 0.00002 -0.00003 -0.00000 1.00384 D12 -2.18322 -0.00053 0.00006 -0.00006 0.00000 -2.18322 D13 -0.01685 0.00042 -0.00001 0.00001 -0.00000 -0.01686 D14 -3.13537 0.00036 -0.00000 -0.00002 -0.00002 -3.13539 D15 -3.11627 -0.00048 -0.00003 0.00004 0.00000 -3.11627 D16 0.04840 -0.00054 -0.00003 0.00001 -0.00002 0.04838 D17 3.11251 0.00048 0.00006 -0.00011 -0.00005 3.11246 D18 -0.01677 0.00054 0.00004 -0.00007 -0.00003 -0.01679 D19 0.01521 -0.00042 0.00002 -0.00008 -0.00006 0.01516 D20 -3.11406 -0.00036 0.00000 -0.00004 -0.00004 -3.11410 D21 -3.11322 -0.00048 -0.00006 0.00010 0.00005 -3.11317 D22 0.04540 -0.00054 -0.00003 0.00001 -0.00002 0.04539 D23 -0.01600 0.00042 -0.00002 0.00007 0.00006 -0.01594 D24 -3.14057 0.00036 0.00001 -0.00002 -0.00001 -3.14058 D25 -0.00645 0.00018 -0.00002 0.00006 0.00004 -0.00641 D26 -3.13718 0.00012 -0.00001 0.00004 0.00003 -3.13716 D27 3.12278 0.00012 0.00000 0.00002 0.00002 3.12280 D28 -0.00795 0.00006 0.00000 0.00000 0.00001 -0.00795 D29 -0.00192 0.00007 0.00001 -0.00002 -0.00001 -0.00194 D30 -3.14081 -0.00001 0.00001 -0.00002 -0.00001 -3.14082 D31 3.12865 0.00013 0.00000 -0.00001 -0.00000 3.12865 D32 -0.01024 0.00005 0.00001 -0.00001 0.00000 -0.01024 D33 0.00115 -0.00007 -0.00001 0.00002 0.00001 0.00116 D34 3.13917 -0.00013 -0.00002 0.00004 0.00003 3.13920 D35 3.14015 0.00001 -0.00001 0.00002 0.00001 3.14016 D36 -0.00502 -0.00005 -0.00002 0.00004 0.00002 -0.00499 D37 -3.14099 0.00004 -0.00003 0.00007 0.00003 -3.14095 D38 0.00041 0.00004 -0.00003 0.00006 0.00003 0.00044 D39 0.00332 -0.00004 -0.00003 0.00007 0.00004 0.00336 D40 -3.13847 -0.00004 -0.00003 0.00006 0.00003 -3.13844 D41 0.00799 -0.00018 0.00001 -0.00005 -0.00003 0.00796 D42 3.13246 -0.00012 -0.00002 0.00005 0.00003 3.13250 D43 -3.12994 -0.00012 0.00002 -0.00007 -0.00005 -3.12999 D44 -0.00546 -0.00006 -0.00001 0.00002 0.00002 -0.00545 D45 1.04014 0.00000 0.00003 -0.00006 -0.00003 1.04011 D46 3.14051 -0.00000 0.00003 -0.00006 -0.00003 3.14048 D47 -1.04242 -0.00000 0.00003 -0.00007 -0.00004 -1.04245 D48 -2.10165 0.00000 0.00003 -0.00006 -0.00004 -2.10169 D49 -0.00128 -0.00000 0.00003 -0.00007 -0.00004 -0.00131 D50 2.09898 -0.00000 0.00003 -0.00007 -0.00004 2.09894 D51 0.00059 0.00007 -0.00001 0.00003 0.00002 0.00061 D52 -3.11996 -0.00000 -0.00001 -0.00003 -0.00004 -3.12000 D53 3.13689 0.00013 -0.00002 0.00004 0.00002 3.13691 D54 0.01634 0.00006 -0.00001 -0.00003 -0.00004 0.01630 D55 -0.00587 -0.00007 0.00002 -0.00005 -0.00003 -0.00590 D56 3.13111 -0.00013 0.00001 -0.00000 0.00000 3.13111 D57 3.11466 0.00000 0.00001 0.00001 0.00002 3.11469 D58 -0.03155 -0.00006 0.00000 0.00006 0.00006 -0.03149 D59 -0.56886 0.00004 -0.00229 0.00000 -0.00228 -0.57114 D60 1.51792 0.00004 -0.00233 0.00002 -0.00231 1.51560 D61 -2.67726 0.00004 -0.00230 0.00003 -0.00227 -2.67953 D62 2.59449 -0.00004 -0.00228 -0.00006 -0.00234 2.59215 D63 -1.60192 -0.00004 -0.00233 -0.00004 -0.00237 -1.60429 D64 0.48609 -0.00004 -0.00229 -0.00004 -0.00233 0.48376 D65 0.01432 -0.00018 -0.00001 0.00003 0.00002 0.01435 D66 3.13279 -0.00012 -0.00002 0.00006 0.00005 3.13284 D67 -3.12266 -0.00012 0.00000 -0.00001 -0.00001 -3.12267 D68 -0.00419 -0.00006 -0.00001 0.00002 0.00001 -0.00418 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003805 0.001800 NO RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-3.662778D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970841 -0.942781 1.641378 2 6 0 0.080098 -0.111259 1.243610 3 6 0 1.402821 -0.183169 1.913802 4 6 0 1.937480 0.934380 2.561945 5 6 0 3.158664 0.859728 3.218819 6 6 0 3.878428 -0.337986 3.253481 7 6 0 3.340350 -1.460047 2.613992 8 6 0 2.122277 -1.384993 1.960061 9 1 0 1.723046 -2.260954 1.462280 10 1 0 3.901333 -2.385438 2.640775 11 6 0 5.197440 -0.470081 3.948407 12 8 0 5.792369 -1.531033 3.954541 13 6 0 5.783975 0.741244 4.646875 14 1 0 5.111265 1.106349 5.427276 15 1 0 6.735564 0.459949 5.092549 16 1 0 5.941691 1.560953 3.941141 17 1 0 3.541141 1.743216 3.713809 18 1 0 1.384003 1.865905 2.559443 19 6 0 -2.219078 -0.850729 1.038688 20 6 0 -2.466334 0.074366 0.022681 21 6 0 -1.416156 0.905695 -0.369874 22 6 0 -0.167208 0.822420 0.233634 23 1 0 0.632721 1.475090 -0.096936 24 1 0 -1.575067 1.627901 -1.163590 25 6 0 -3.830243 0.189484 -0.609381 26 1 0 -4.337369 -0.776700 -0.641802 27 1 0 -4.469176 0.874126 -0.042500 28 1 0 -3.765502 0.572758 -1.629242 29 1 0 -3.016974 -1.507653 1.368445 30 1 0 -0.810410 -1.662426 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397898 0.000000 3 C 2.507089 1.484562 0.000000 4 C 3.581830 2.506239 1.398165 0.000000 5 C 4.773906 3.784421 2.423570 1.388650 0.000000 6 C 5.145878 4.303289 2.819103 2.421655 1.397776 7 C 4.449709 3.785026 2.423779 2.775614 2.404201 8 C 3.140778 2.511213 1.401477 2.403311 2.774409 9 H 3.004444 2.714458 2.150257 3.386060 3.858119 10 H 5.178623 4.661094 3.408965 3.857995 3.378875 11 C 6.602539 5.799299 4.315214 3.810791 2.541121 12 O 7.172013 6.480350 5.024887 4.783069 3.632275 13 C 7.582645 6.696506 5.245831 4.379471 2.990926 14 H 7.451441 6.655695 5.268768 4.279323 2.958167 15 H 8.559609 7.709464 6.241489 5.445241 4.057696 16 H 7.703291 6.665677 5.268151 4.281178 2.959511 17 H 5.645134 4.638942 3.394613 2.133714 1.082522 18 H 3.778472 2.709384 2.148467 1.083551 2.143966 19 C 1.389174 2.423843 3.785447 4.773248 6.049690 20 C 2.427193 2.830095 4.314281 5.155682 6.517108 21 C 2.767725 2.424109 3.787800 4.454577 5.814621 22 C 2.396561 1.397487 2.509813 3.140585 4.469245 23 H 3.382195 2.149176 2.717709 3.010716 4.213465 24 H 3.852446 3.399833 4.649531 5.167067 6.496447 25 C 3.811052 4.337602 5.821536 6.624108 7.996823 26 H 4.071119 4.848877 6.311353 7.250209 8.589111 27 H 4.286600 4.829178 6.278960 6.916069 8.295804 28 H 4.561134 4.848690 6.311588 7.086665 8.457549 29 H 2.140148 3.399611 4.646101 5.651069 6.867815 30 H 1.083953 2.149597 2.712788 3.782879 4.767359 6 7 8 9 10 6 C 0.000000 7 C 1.399105 0.000000 8 C 2.419344 1.384544 0.000000 9 H 3.398806 2.140926 1.083734 0.000000 10 H 2.137287 1.082483 2.151582 2.479774 0.000000 11 C 1.496718 2.491883 3.774548 4.632437 2.656763 12 O 2.361782 2.795444 4.179576 4.827374 2.456014 13 C 2.595649 3.866472 5.014767 5.970426 4.164724 14 H 2.886412 4.199654 5.211757 6.208055 4.628294 15 H 3.490286 4.621375 5.873560 6.760732 4.705347 16 H 2.887196 4.201755 5.214518 6.208759 4.629041 17 H 2.158023 3.392758 3.856747 4.940468 4.280996 18 H 3.400144 3.859044 3.387129 4.283652 4.941405 19 C 6.507518 5.810343 4.470092 4.208147 6.510103 20 C 7.131908 6.541169 5.190233 5.007701 7.311104 21 C 6.535141 6.092991 4.816259 4.820689 6.940551 22 C 5.180076 4.814428 3.618696 3.819663 5.712942 23 H 5.004713 4.826532 3.824929 4.192610 5.751744 24 H 7.288062 6.925813 5.701323 5.735498 7.782740 25 C 8.638492 8.032963 6.671844 6.413692 8.773312 26 H 9.103023 8.367469 6.990475 6.584740 9.013299 27 H 9.056224 8.572865 7.249905 7.101880 9.374974 28 H 9.115926 8.522351 7.168111 6.907357 9.260903 29 H 7.243483 6.478365 5.174645 4.800422 7.088885 30 H 4.940417 4.159503 2.983971 2.779325 4.771292 11 12 13 14 15 11 C 0.000000 12 O 1.216387 0.000000 13 C 1.516308 2.375425 0.000000 14 H 2.163241 3.096553 1.093100 0.000000 15 H 2.130690 2.479655 1.087784 1.779950 0.000000 16 H 2.163114 3.095619 1.093095 1.762065 1.779939 17 H 2.774355 3.980789 2.627711 2.409742 3.708373 18 H 4.682772 5.737523 4.998199 4.763808 6.085437 19 C 7.975970 8.552677 8.922009 8.764918 9.916515 20 C 8.627930 9.286711 9.481324 9.364541 10.513190 21 C 8.017479 8.752202 8.777056 8.732378 9.822795 22 C 6.652033 7.409483 7.409444 7.410587 8.449183 23 H 6.401964 7.216176 7.041143 7.121112 8.075020 24 H 8.740761 9.510691 9.418237 9.403115 10.467568 25 C 10.134472 10.788152 10.971138 10.827393 12.009223 26 H 10.586625 11.149304 11.520238 11.386671 12.530840 27 H 10.544084 11.272108 11.275416 11.034366 12.332334 28 H 10.608111 11.267540 11.428497 11.352363 12.468664 29 H 8.672333 9.181119 9.657244 9.453855 10.623201 30 H 6.309002 6.776437 7.358790 7.188911 8.276701 16 17 18 19 20 16 H 0.000000 17 H 2.418169 0.000000 18 H 4.772275 2.449665 0.000000 19 C 8.991029 6.860390 4.761826 0.000000 20 C 9.394635 7.245636 4.946703 1.396140 0.000000 21 C 8.552902 6.477091 4.164588 2.390346 1.395736 22 C 7.183988 5.168301 2.984041 2.767257 2.426946 23 H 6.670727 4.801310 2.788101 3.851212 3.403010 24 H 9.086497 7.069506 4.761693 3.377631 2.148271 25 C 10.866411 8.685699 6.327732 2.528642 1.507648 26 H 11.494655 9.348383 7.068623 2.704938 2.160238 27 H 11.168137 8.889902 6.481777 3.034310 2.157601 28 H 11.235448 9.127168 6.762744 3.396409 2.159880 29 H 9.812889 7.686206 5.671681 1.084863 2.148737 30 H 7.631951 5.671626 4.156900 2.143713 3.403284 21 22 23 24 25 21 C 0.000000 22 C 1.389615 0.000000 23 H 2.143970 1.084039 0.000000 24 H 1.084814 2.140819 2.456712 0.000000 25 C 2.529454 3.811707 4.672626 2.731668 0.000000 26 H 3.381994 4.551244 5.483543 3.699281 1.091669 27 H 3.070684 4.311131 5.137458 3.193882 1.094679 28 H 2.686314 4.059601 4.744105 2.475512 1.091424 29 H 3.377665 3.852039 4.936028 4.280420 2.730106 30 H 3.851592 3.382058 4.282766 4.936351 4.671503 26 27 28 29 30 26 H 0.000000 27 H 1.761183 0.000000 28 H 1.767232 1.761741 0.000000 29 H 2.513728 3.126104 3.724853 0.000000 30 H 4.764078 5.095422 5.500392 2.456099 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2278465 0.2003340 0.1909880 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2117676612 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.56D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000011 -0.000123 -0.000012 Rot= 1.000000 0.000029 0.000001 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) = -655.457809698 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0043 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 0.000765736 -0.001777081 -0.001698956 2 6 -0.000577947 0.002981616 0.001465320 3 6 -0.001332960 -0.001922657 0.002420665 4 6 0.001144759 0.000719097 -0.002187979 5 6 0.000001236 -0.000000356 0.000000900 6 6 -0.000001599 -0.000000021 0.000000121 7 6 0.000001180 0.000000972 0.000000285 8 6 -0.000000265 -0.000000156 -0.000000628 9 1 -0.000001548 -0.000000275 -0.000000706 10 1 -0.000000249 -0.000000106 0.000000194 11 6 0.000000817 0.000000112 0.000000157 12 8 -0.000000338 0.000000929 0.000000117 13 6 0.000000073 0.000000506 -0.000000176 14 1 0.000000013 0.000000433 0.000000430 15 1 -0.000000249 0.000000172 0.000000489 16 1 -0.000000309 0.000000284 0.000000304 17 1 -0.000000025 -0.000000206 0.000000339 18 1 -0.000000581 0.000000398 -0.000000428 19 6 -0.000001357 -0.000000310 0.000000224 20 6 0.000002315 0.000001269 0.000000206 21 6 -0.000002050 -0.000001397 0.000000554 22 6 0.000002105 -0.000000321 -0.000000261 23 1 0.000000212 0.000000008 0.000000166 24 1 -0.000000029 0.000000060 -0.000000202 25 6 -0.000003456 -0.000000801 0.000000641 26 1 0.000000953 -0.000000392 -0.000000757 27 1 0.000001254 -0.000000472 -0.000000565 28 1 0.000000347 -0.000000127 -0.000001022 29 1 0.000000029 0.000000019 -0.000000256 30 1 0.000001935 -0.000001197 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981616 RMS 0.000632016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002385852 RMS 0.000304771 Search for a local minimum. Step number 6 out of a maximum of 160 on scan point 21 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.13D-09 DEPred=-3.66D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.68D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00002 0.00137 0.00421 0.01220 0.01602 Eigenvalues --- 0.01634 0.01762 0.01796 0.01886 0.02082 Eigenvalues --- 0.02140 0.02162 0.02191 0.02225 0.02326 Eigenvalues --- 0.02425 0.02474 0.02516 0.02610 0.02660 Eigenvalues --- 0.02720 0.03561 0.06531 0.06762 0.07007 Eigenvalues --- 0.07140 0.12353 0.12607 0.13555 0.14196 Eigenvalues --- 0.14455 0.14879 0.15207 0.15488 0.15827 Eigenvalues --- 0.15909 0.15992 0.16032 0.16070 0.16231 Eigenvalues --- 0.18188 0.19660 0.20225 0.20705 0.21148 Eigenvalues --- 0.22288 0.22578 0.22972 0.23227 0.23872 Eigenvalues --- 0.26035 0.27671 0.30330 0.31014 0.31706 Eigenvalues --- 0.32142 0.32334 0.33683 0.34047 0.34224 Eigenvalues --- 0.34478 0.34540 0.34613 0.35110 0.35344 Eigenvalues --- 0.35390 0.35586 0.35690 0.35807 0.35872 Eigenvalues --- 0.36056 0.36452 0.42114 0.42539 0.42992 Eigenvalues --- 0.43622 0.45390 0.45820 0.46717 0.46891 Eigenvalues --- 0.48005 0.50335 0.892371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.99D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41410 0.41123 0.40790 0.40681 0.40503 D61 A39 A38 A51 A49 1 0.40395 -0.00701 0.00684 -0.00547 0.00510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.42967224D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.06935 -1.06935 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066324 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64164 -0.00001 0.00002 0.00000 0.00002 2.64166 R2 2.62516 0.00000 -0.00002 0.00000 -0.00002 2.62514 R3 2.04837 0.00000 0.00000 0.00000 0.00000 2.04838 R4 2.80542 -0.00001 -0.00001 0.00000 -0.00001 2.80540 R5 2.64087 -0.00001 -0.00003 0.00000 -0.00002 2.64084 R6 2.64215 -0.00001 -0.00001 0.00000 -0.00000 2.64214 R7 2.64841 -0.00001 0.00000 -0.00000 0.00000 2.64841 R8 2.62417 0.00000 0.00001 -0.00000 0.00000 2.62417 R9 2.04761 0.00000 -0.00000 0.00000 0.00000 2.04761 R10 2.64141 0.00001 0.00000 -0.00000 -0.00000 2.64141 R11 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 R12 2.64393 0.00001 0.00000 0.00000 0.00000 2.64393 R13 2.82839 0.00000 -0.00000 0.00000 0.00000 2.82839 R14 2.61641 0.00000 -0.00001 0.00000 -0.00000 2.61641 R15 2.04560 0.00000 0.00000 -0.00000 0.00000 2.04560 R16 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R17 2.29864 -0.00000 0.00000 -0.00000 -0.00000 2.29864 R18 2.86541 0.00000 -0.00000 0.00000 0.00000 2.86541 R19 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R20 2.05561 0.00000 -0.00000 0.00000 0.00000 2.05561 R21 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R22 2.63832 0.00001 0.00003 -0.00000 0.00003 2.63835 R23 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05010 R24 2.63756 0.00001 -0.00003 0.00001 -0.00003 2.63753 R25 2.84904 0.00000 0.00000 0.00000 0.00000 2.84905 R26 2.62599 0.00000 0.00003 -0.00000 0.00002 2.62602 R27 2.05000 0.00000 -0.00000 -0.00000 -0.00000 2.05000 R28 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R29 2.06296 -0.00000 0.00001 -0.00000 0.00001 2.06297 R30 2.06864 -0.00000 -0.00000 -0.00000 -0.00000 2.06864 R31 2.06249 0.00000 -0.00001 -0.00000 -0.00001 2.06248 A1 2.10908 -0.00002 -0.00000 0.00000 0.00000 2.10908 A2 2.08544 0.00001 -0.00002 0.00000 -0.00002 2.08543 A3 2.08863 0.00001 0.00002 -0.00000 0.00001 2.08865 A4 2.10898 -0.00000 -0.00002 -0.00000 -0.00002 2.10896 A5 2.06011 0.00003 0.00001 -0.00000 0.00001 2.06012 A6 2.11332 0.00000 0.00001 0.00001 0.00001 2.11333 A7 2.10746 0.00000 -0.00000 0.00001 0.00000 2.10746 A8 2.11044 -0.00000 -0.00001 -0.00000 -0.00001 2.11043 A9 2.06442 0.00004 0.00001 -0.00000 0.00001 2.06443 A10 2.10900 -0.00002 -0.00001 0.00001 -0.00001 2.10900 A11 2.08375 0.00001 0.00001 -0.00001 0.00000 2.08375 A12 2.09037 0.00001 0.00000 0.00000 0.00001 2.09037 A13 2.10671 -0.00000 0.00001 -0.00001 0.00000 2.10671 A14 2.07503 0.00000 -0.00001 0.00001 0.00000 2.07503 A15 2.10139 0.00000 -0.00000 -0.00000 -0.00000 2.10139 A16 2.06897 0.00001 0.00000 0.00000 0.00000 2.06898 A17 2.14234 -0.00000 0.00000 -0.00001 -0.00000 2.14234 A18 2.07186 -0.00000 -0.00000 0.00000 -0.00000 2.07186 A19 2.10685 -0.00000 -0.00000 0.00000 -0.00000 2.10685 A20 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 A21 2.11059 0.00000 0.00001 -0.00001 0.00000 2.11059 A22 2.11030 -0.00002 0.00000 -0.00000 -0.00000 2.11030 A23 2.08158 0.00001 0.00000 -0.00001 -0.00001 2.08157 A24 2.09118 0.00001 -0.00000 0.00001 0.00001 2.09119 A25 2.10638 -0.00000 0.00001 -0.00001 -0.00000 2.10638 A26 2.07631 0.00000 -0.00000 0.00000 0.00000 2.07632 A27 2.10049 -0.00000 -0.00001 0.00001 -0.00000 2.10049 A28 1.93653 0.00000 0.00000 -0.00000 0.00000 1.93654 A29 1.89709 -0.00000 -0.00001 0.00000 -0.00000 1.89708 A30 1.93636 0.00000 -0.00000 0.00000 -0.00000 1.93636 A31 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A32 1.87471 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A33 1.90945 0.00000 -0.00000 0.00000 0.00000 1.90946 A34 2.11620 -0.00000 -0.00000 -0.00000 -0.00000 2.11619 A35 2.08159 0.00000 0.00001 -0.00000 0.00000 2.08159 A36 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08539 A37 2.05566 0.00001 0.00000 0.00000 0.00000 2.05566 A38 2.11285 -0.00000 -0.00004 -0.00000 -0.00004 2.11281 A39 2.11448 -0.00000 0.00004 0.00000 0.00004 2.11452 A40 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A41 2.08529 -0.00000 -0.00001 0.00000 -0.00000 2.08528 A42 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A43 2.10943 -0.00002 -0.00001 0.00000 -0.00001 2.10942 A44 2.08524 0.00001 0.00002 -0.00001 0.00001 2.08525 A45 2.08829 0.00001 -0.00001 0.00001 0.00000 2.08829 A46 1.94456 -0.00000 -0.00001 0.00000 -0.00000 1.94456 A47 1.93765 -0.00000 0.00001 -0.00001 0.00000 1.93765 A48 1.94432 -0.00000 0.00000 -0.00001 -0.00000 1.94432 A49 1.87316 0.00000 -0.00002 0.00000 -0.00002 1.87314 A50 1.88663 -0.00000 -0.00001 0.00000 -0.00001 1.88662 A51 1.87432 0.00000 0.00003 0.00000 0.00003 1.87436 D1 3.11112 0.00048 -0.00002 -0.00001 -0.00003 3.11109 D2 0.01160 -0.00042 -0.00002 0.00000 -0.00001 0.01159 D3 -0.02162 0.00054 -0.00003 0.00000 -0.00003 -0.02165 D4 -3.12115 -0.00036 -0.00003 0.00002 -0.00001 -3.12116 D5 -0.00366 0.00018 0.00001 0.00001 0.00001 -0.00365 D6 -3.13997 0.00012 0.00000 0.00001 0.00001 -3.13996 D7 3.12907 0.00012 0.00002 -0.00001 0.00001 3.12908 D8 -0.00724 0.00006 0.00001 -0.00001 0.00001 -0.00723 D9 -2.09440 -0.00239 -0.00000 0.00000 0.00000 -2.09440 D10 1.00173 -0.00146 0.00001 -0.00002 -0.00001 1.00172 D11 1.00384 -0.00146 -0.00000 -0.00002 -0.00002 1.00382 D12 -2.18322 -0.00053 0.00000 -0.00003 -0.00003 -2.18325 D13 -0.01686 0.00042 -0.00000 0.00001 0.00001 -0.01685 D14 -3.13539 0.00036 -0.00002 0.00002 -0.00001 -3.13540 D15 -3.11627 -0.00048 0.00000 0.00002 0.00002 -3.11625 D16 0.04838 -0.00054 -0.00002 0.00003 0.00001 0.04839 D17 3.11246 0.00048 -0.00005 0.00003 -0.00002 3.11244 D18 -0.01679 0.00054 -0.00003 0.00001 -0.00002 -0.01681 D19 0.01516 -0.00042 -0.00006 0.00005 -0.00001 0.01515 D20 -3.11410 -0.00036 -0.00004 0.00003 -0.00001 -3.11410 D21 -3.11317 -0.00048 0.00005 -0.00004 0.00002 -3.11315 D22 0.04539 -0.00054 -0.00002 0.00002 0.00000 0.04539 D23 -0.01594 0.00042 0.00006 -0.00005 0.00001 -0.01594 D24 -3.14058 0.00036 -0.00001 0.00000 -0.00001 -3.14058 D25 -0.00641 0.00018 0.00004 -0.00003 0.00001 -0.00640 D26 -3.13716 0.00012 0.00003 -0.00002 0.00001 -3.13715 D27 3.12280 0.00012 0.00002 -0.00001 0.00000 3.12280 D28 -0.00795 0.00006 0.00001 -0.00000 0.00001 -0.00794 D29 -0.00194 0.00007 -0.00002 0.00002 -0.00000 -0.00194 D30 -3.14082 -0.00001 -0.00001 0.00000 -0.00001 -3.14083 D31 3.12865 0.00013 -0.00000 0.00000 -0.00000 3.12864 D32 -0.01024 0.00005 0.00000 -0.00001 -0.00001 -0.01025 D33 0.00116 -0.00007 0.00001 -0.00002 -0.00000 0.00116 D34 3.13920 -0.00013 0.00003 -0.00002 0.00000 3.13920 D35 3.14016 0.00001 0.00001 -0.00000 0.00001 3.14016 D36 -0.00499 -0.00005 0.00002 -0.00001 0.00001 -0.00498 D37 -3.14095 0.00004 0.00004 -0.00003 0.00001 -3.14095 D38 0.00044 0.00004 0.00003 -0.00003 0.00000 0.00044 D39 0.00336 -0.00004 0.00004 -0.00004 -0.00000 0.00335 D40 -3.13844 -0.00004 0.00004 -0.00004 -0.00001 -3.13844 D41 0.00796 -0.00018 -0.00004 0.00004 0.00000 0.00796 D42 3.13250 -0.00012 0.00003 -0.00002 0.00001 3.13251 D43 -3.12999 -0.00012 -0.00005 0.00004 -0.00001 -3.12999 D44 -0.00545 -0.00006 0.00002 -0.00002 0.00000 -0.00544 D45 1.04011 0.00000 -0.00003 0.00003 -0.00001 1.04010 D46 3.14048 -0.00000 -0.00003 0.00003 -0.00001 3.14047 D47 -1.04245 -0.00000 -0.00004 0.00003 -0.00001 -1.04246 D48 -2.10169 0.00000 -0.00004 0.00003 -0.00001 -2.10169 D49 -0.00131 -0.00000 -0.00004 0.00003 -0.00001 -0.00132 D50 2.09894 -0.00000 -0.00004 0.00003 -0.00001 2.09893 D51 0.00061 0.00007 0.00002 -0.00002 -0.00001 0.00060 D52 -3.12000 -0.00000 -0.00004 0.00001 -0.00004 -3.12003 D53 3.13691 0.00013 0.00002 -0.00003 -0.00001 3.13690 D54 0.01630 0.00006 -0.00004 0.00000 -0.00004 0.01627 D55 -0.00590 -0.00007 -0.00003 0.00004 0.00000 -0.00590 D56 3.13111 -0.00013 0.00001 0.00000 0.00001 3.13112 D57 3.11469 0.00000 0.00003 0.00000 0.00003 3.11472 D58 -0.03149 -0.00006 0.00007 -0.00003 0.00003 -0.03145 D59 -0.57114 0.00004 -0.00244 -0.00003 -0.00247 -0.57362 D60 1.51560 0.00004 -0.00247 -0.00003 -0.00250 1.51310 D61 -2.67953 0.00004 -0.00242 -0.00004 -0.00246 -2.68198 D62 2.59215 -0.00004 -0.00251 0.00000 -0.00250 2.58964 D63 -1.60429 -0.00004 -0.00254 0.00000 -0.00253 -1.60683 D64 0.48376 -0.00004 -0.00249 -0.00000 -0.00249 0.48127 D65 0.01435 -0.00018 0.00003 -0.00003 -0.00000 0.01435 D66 3.13284 -0.00012 0.00005 -0.00004 0.00001 3.13285 D67 -3.12267 -0.00012 -0.00001 0.00001 -0.00001 -3.12268 D68 -0.00418 -0.00006 0.00001 -0.00000 0.00001 -0.00417 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004140 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-4.381800D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970862 -0.942665 1.641452 2 6 0 0.080122 -0.111238 1.243574 3 6 0 1.402829 -0.183152 1.913780 4 6 0 1.937555 0.934435 2.561799 5 6 0 3.158722 0.859765 3.218709 6 6 0 3.878394 -0.337999 3.253523 7 6 0 3.340248 -1.460095 2.614151 8 6 0 2.122193 -1.385025 1.960188 9 1 0 1.722893 -2.261011 1.462504 10 1 0 3.901160 -2.385526 2.641056 11 6 0 5.197388 -0.470110 3.948482 12 8 0 5.792240 -1.531103 3.954744 13 6 0 5.784005 0.741253 4.646818 14 1 0 5.111312 1.106505 5.427166 15 1 0 6.735562 0.459931 5.092543 16 1 0 5.941800 1.560865 3.940990 17 1 0 3.541256 1.743277 3.713609 18 1 0 1.384146 1.866000 2.559172 19 6 0 -2.219099 -0.850604 1.038788 20 6 0 -2.466319 0.074404 0.022675 21 6 0 -1.416110 0.905620 -0.369986 22 6 0 -0.167141 0.822340 0.233510 23 1 0 0.632815 1.474935 -0.097142 24 1 0 -1.574998 1.627750 -1.163775 25 6 0 -3.830247 0.189460 -0.609364 26 1 0 -4.336373 -0.777183 -0.643917 27 1 0 -4.469983 0.872215 -0.041122 28 1 0 -3.765732 0.574949 -1.628399 29 1 0 -3.017031 -1.507442 1.368634 30 1 0 -0.810439 -1.662234 2.436086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397908 0.000000 3 C 2.507077 1.484555 0.000000 4 C 3.581820 2.506234 1.398163 0.000000 5 C 4.773883 3.784413 2.423566 1.388652 0.000000 6 C 5.145841 4.303276 2.819097 2.421657 1.397776 7 C 4.449668 3.785013 2.423777 2.775619 2.404203 8 C 3.140743 2.511200 1.401477 2.403315 2.774410 9 H 3.004393 2.714434 2.150254 3.386060 3.858122 10 H 5.178577 4.661082 3.408965 3.858000 3.378877 11 C 6.602500 5.799287 4.315209 3.810793 2.541121 12 O 7.171968 6.480336 5.024881 4.783071 3.632274 13 C 7.582614 6.696499 5.245829 4.379476 2.990929 14 H 7.451414 6.655691 5.268770 4.279331 2.958170 15 H 8.559573 7.709455 6.241485 5.445245 4.057698 16 H 7.703274 6.665677 5.268152 4.281187 2.959520 17 H 5.645116 4.638939 3.394611 2.133718 1.082522 18 H 3.778475 2.709381 2.148465 1.083551 2.143973 19 C 1.389163 2.423843 3.785428 4.773227 6.049659 20 C 2.427192 2.830091 4.314270 5.155668 6.517094 21 C 2.767722 2.424105 3.787800 4.454577 5.814630 22 C 2.396562 1.397475 2.509807 3.140580 4.469248 23 H 3.382200 2.149170 2.717716 3.010722 4.213491 24 H 3.852442 3.399828 4.649534 5.167070 6.496466 25 C 3.811031 4.337601 5.821528 6.624107 7.996820 26 H 4.071481 4.848869 6.311349 7.250408 8.589291 27 H 4.285871 4.829190 6.278962 6.916329 8.296010 28 H 4.561401 4.848677 6.311559 7.086217 8.457165 29 H 2.140142 3.399615 4.646084 5.651046 6.867777 30 H 1.083955 2.149598 2.712756 3.782851 4.767306 6 7 8 9 10 6 C 0.000000 7 C 1.399106 0.000000 8 C 2.419343 1.384543 0.000000 9 H 3.398810 2.140933 1.083735 0.000000 10 H 2.137288 1.082483 2.151583 2.479786 0.000000 11 C 1.496719 2.491883 3.774547 4.632443 2.656763 12 O 2.361783 2.795442 4.179574 4.827381 2.456012 13 C 2.595653 3.866474 5.014769 5.970434 4.164725 14 H 2.886417 4.199662 5.211765 6.208067 4.628299 15 H 3.490287 4.621373 5.873559 6.760737 4.705343 16 H 2.887203 4.201759 5.214522 6.208769 4.629043 17 H 2.158020 3.392758 3.856748 4.940471 4.280995 18 H 3.400148 3.859050 3.387132 4.283650 4.941411 19 C 6.507474 5.810299 4.470056 4.208097 6.510055 20 C 7.131888 6.541151 5.190215 5.007671 7.311086 21 C 6.535149 6.092997 4.816259 4.820675 6.940560 22 C 5.180079 4.814430 3.618691 3.819648 5.712947 23 H 5.004744 4.826562 3.824947 4.192620 5.751779 24 H 7.288084 6.925832 5.701332 5.735494 7.782765 25 C 8.638475 8.032937 6.671817 6.413642 8.773280 26 H 9.103038 8.367310 6.990272 6.584334 9.013033 27 H 9.056197 8.572622 7.249632 7.101388 9.374593 28 H 9.115881 8.522651 7.168481 6.908065 9.261420 29 H 7.243430 6.478313 5.174606 4.800370 7.088826 30 H 4.940339 4.159419 2.983899 2.779238 4.771198 11 12 13 14 15 11 C 0.000000 12 O 1.216386 0.000000 13 C 1.516309 2.375423 0.000000 14 H 2.163245 3.096557 1.093100 0.000000 15 H 2.130689 2.479650 1.087784 1.779949 0.000000 16 H 2.163114 3.095614 1.093095 1.762065 1.779941 17 H 2.774350 3.980784 2.627709 2.409737 3.708372 18 H 4.682778 5.737528 4.998209 4.763821 6.085447 19 C 7.975924 8.552627 8.921971 8.764876 9.916470 20 C 8.627912 9.286690 9.481310 9.364521 10.513174 21 C 8.017490 8.752212 8.777072 8.732386 9.822811 22 C 6.652038 7.409487 7.409454 7.410593 8.449193 23 H 6.401999 7.216211 7.041179 7.121141 8.075059 24 H 8.740789 9.510720 9.418269 9.403135 10.467604 25 C 10.134455 10.788126 10.971134 10.827379 12.009214 26 H 10.586643 11.149210 11.520398 11.387057 12.530969 27 H 10.544043 11.271917 11.275558 11.034414 12.332427 28 H 10.608076 11.267731 11.428189 11.351892 12.468419 29 H 8.672274 9.181055 9.657192 9.453801 10.623141 30 H 6.308921 6.776347 7.358721 7.188853 8.276623 16 17 18 19 20 16 H 0.000000 17 H 2.418178 0.000000 18 H 4.772289 2.449676 0.000000 19 C 8.991008 6.860363 4.761815 0.000000 20 C 9.394638 7.245626 4.946687 1.396154 0.000000 21 C 8.552935 6.477106 4.164580 2.390347 1.395723 22 C 7.184009 5.168310 2.984028 2.767263 2.426949 23 H 6.670773 4.801340 2.788087 3.851218 3.403010 24 H 9.086548 7.069532 4.761683 3.377631 2.148256 25 C 10.866433 8.685707 6.327740 2.528624 1.507650 26 H 11.494724 9.348679 7.068984 2.705501 2.160242 27 H 11.168558 8.890260 6.482281 3.033281 2.157601 28 H 11.235048 9.126562 6.761938 3.396788 2.159876 29 H 9.812857 7.686170 5.671671 1.084864 2.148750 30 H 7.631895 5.671580 4.156896 2.143713 3.403293 21 22 23 24 25 21 C 0.000000 22 C 1.389628 0.000000 23 H 2.143982 1.084039 0.000000 24 H 1.084813 2.140830 2.456725 0.000000 25 C 2.529475 3.811734 4.672659 2.731703 0.000000 26 H 3.381538 4.550917 5.483049 3.698533 1.091676 27 H 3.071711 4.311886 5.138576 3.195642 1.094677 28 H 2.685828 4.059281 4.743621 2.474587 1.091420 29 H 3.377665 3.852047 4.936036 4.280419 2.730069 30 H 3.851591 3.382053 4.282762 4.936350 4.671486 26 27 28 29 30 26 H 0.000000 27 H 1.761173 0.000000 28 H 1.767229 1.761757 0.000000 29 H 2.514817 3.124300 3.725469 0.000000 30 H 4.764656 5.094336 5.500799 2.456107 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2278417 0.2003348 0.1909887 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2125884202 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.56D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000012 -0.000140 -0.000007 Rot= 1.000000 0.000031 0.000002 0.000018 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) = -655.457809699 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0043 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 0.000763943 -0.001778365 -0.001698172 2 6 -0.000579105 0.002982844 0.001464409 3 6 -0.001331496 -0.001923354 0.002419798 4 6 0.001147046 0.000718730 -0.002186497 5 6 0.000000250 0.000000021 0.000000167 6 6 -0.000000615 0.000000011 -0.000000112 7 6 0.000000695 0.000000570 0.000000375 8 6 -0.000000150 -0.000000197 0.000000425 9 1 -0.000000200 0.000000082 -0.000000265 10 1 -0.000000143 0.000000188 -0.000000094 11 6 0.000000341 0.000000400 0.000000396 12 8 -0.000000249 0.000000412 0.000000072 13 6 -0.000000250 0.000000422 0.000000177 14 1 -0.000000166 0.000000277 0.000000175 15 1 -0.000000089 0.000000383 0.000000277 16 1 -0.000000170 0.000000307 0.000000262 17 1 -0.000000091 0.000000127 0.000000092 18 1 -0.000000223 0.000000056 0.000000040 19 6 -0.000000559 -0.000000075 -0.000000598 20 6 0.000001228 -0.000000479 0.000000303 21 6 -0.000000409 -0.000000037 -0.000000088 22 6 -0.000000172 -0.000000107 -0.000000166 23 1 0.000000162 -0.000000096 -0.000000020 24 1 0.000000110 -0.000000183 0.000000024 25 6 -0.000001334 -0.000000275 -0.000000327 26 1 0.000000396 -0.000000363 -0.000000281 27 1 0.000000365 -0.000000436 -0.000000249 28 1 0.000000333 -0.000000371 -0.000000143 29 1 0.000000221 -0.000000258 -0.000000066 30 1 0.000000331 -0.000000233 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982844 RMS 0.000631997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002385948 RMS 0.000304783 Search for a local minimum. Step number 7 out of a maximum of 160 on scan point 21 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.12D-10 DEPred=-4.38D-10 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.11D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00002 0.00137 0.00421 0.01226 0.01603 Eigenvalues --- 0.01629 0.01767 0.01796 0.01891 0.02088 Eigenvalues --- 0.02141 0.02161 0.02190 0.02228 0.02327 Eigenvalues --- 0.02430 0.02484 0.02524 0.02615 0.02660 Eigenvalues --- 0.02720 0.03561 0.06520 0.06763 0.06995 Eigenvalues --- 0.07140 0.12267 0.12588 0.13547 0.14133 Eigenvalues --- 0.14456 0.14880 0.15195 0.15414 0.15830 Eigenvalues --- 0.15907 0.15992 0.16031 0.16072 0.16256 Eigenvalues --- 0.18144 0.19555 0.20204 0.20560 0.20947 Eigenvalues --- 0.22286 0.22525 0.22972 0.23240 0.23853 Eigenvalues --- 0.26101 0.27663 0.30330 0.30882 0.31634 Eigenvalues --- 0.32111 0.32339 0.33514 0.34028 0.34219 Eigenvalues --- 0.34487 0.34538 0.34618 0.35112 0.35356 Eigenvalues --- 0.35393 0.35585 0.35699 0.35769 0.35872 Eigenvalues --- 0.36027 0.36345 0.42107 0.42510 0.43020 Eigenvalues --- 0.43462 0.45375 0.45876 0.46600 0.46879 Eigenvalues --- 0.48004 0.50315 0.892401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.94D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41401 0.41118 0.40800 0.40674 0.40517 D61 A39 A38 A51 A49 1 0.40391 -0.00700 0.00694 -0.00560 0.00485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.39553651D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.10632 -0.10632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00007163 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64166 -0.00001 0.00000 0.00000 0.00000 2.64167 R2 2.62514 0.00000 -0.00000 0.00000 -0.00000 2.62513 R3 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R4 2.80540 -0.00000 -0.00000 -0.00000 -0.00000 2.80540 R5 2.64084 -0.00001 -0.00000 -0.00000 -0.00000 2.64084 R6 2.64214 -0.00001 -0.00000 0.00000 -0.00000 2.64214 R7 2.64841 -0.00001 0.00000 0.00000 0.00000 2.64841 R8 2.62417 0.00000 0.00000 -0.00000 0.00000 2.62417 R9 2.04761 0.00000 0.00000 0.00000 0.00000 2.04762 R10 2.64141 0.00001 -0.00000 -0.00000 -0.00000 2.64141 R11 2.04567 0.00000 -0.00000 0.00000 -0.00000 2.04567 R12 2.64393 0.00001 0.00000 -0.00000 -0.00000 2.64393 R13 2.82839 0.00000 0.00000 0.00000 0.00000 2.82839 R14 2.61641 0.00000 -0.00000 0.00000 0.00000 2.61641 R15 2.04560 -0.00000 0.00000 -0.00000 -0.00000 2.04560 R16 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R17 2.29864 -0.00000 -0.00000 -0.00000 -0.00000 2.29864 R18 2.86541 0.00000 0.00000 0.00000 0.00000 2.86541 R19 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R20 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R21 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R22 2.63835 0.00001 0.00000 -0.00000 0.00000 2.63835 R23 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R24 2.63753 0.00001 -0.00000 -0.00000 -0.00000 2.63753 R25 2.84905 0.00000 0.00000 0.00000 0.00000 2.84905 R26 2.62602 -0.00000 0.00000 -0.00000 0.00000 2.62602 R27 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R28 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R29 2.06297 -0.00000 0.00000 -0.00000 0.00000 2.06297 R30 2.06864 -0.00000 -0.00000 -0.00000 -0.00000 2.06864 R31 2.06248 -0.00000 -0.00000 -0.00000 -0.00000 2.06248 A1 2.10908 -0.00002 0.00000 0.00000 0.00000 2.10908 A2 2.08543 0.00001 -0.00000 -0.00000 -0.00000 2.08542 A3 2.08865 0.00001 0.00000 0.00000 0.00000 2.08865 A4 2.10896 -0.00000 -0.00000 -0.00000 -0.00001 2.10895 A5 2.06012 0.00003 0.00000 -0.00000 0.00000 2.06012 A6 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A7 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A8 2.11043 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A9 2.06443 0.00003 0.00000 -0.00000 -0.00000 2.06443 A10 2.10900 -0.00002 -0.00000 0.00000 0.00000 2.10900 A11 2.08375 0.00001 0.00000 -0.00000 -0.00000 2.08375 A12 2.09037 0.00001 0.00000 -0.00000 0.00000 2.09037 A13 2.10671 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A14 2.07503 -0.00000 0.00000 0.00000 0.00000 2.07503 A15 2.10139 0.00000 -0.00000 -0.00000 -0.00000 2.10139 A16 2.06898 0.00001 0.00000 0.00000 0.00000 2.06898 A17 2.14234 -0.00000 -0.00000 -0.00000 -0.00000 2.14234 A18 2.07186 -0.00000 -0.00000 0.00000 0.00000 2.07186 A19 2.10685 -0.00000 -0.00000 0.00000 -0.00000 2.10685 A20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 A21 2.11059 0.00000 0.00000 -0.00000 -0.00000 2.11059 A22 2.11030 -0.00002 -0.00000 0.00000 -0.00000 2.11030 A23 2.08157 0.00001 -0.00000 -0.00000 -0.00000 2.08157 A24 2.09119 0.00001 0.00000 0.00000 0.00000 2.09120 A25 2.10638 -0.00000 -0.00000 -0.00000 -0.00000 2.10638 A26 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A27 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A28 1.93654 0.00000 0.00000 0.00000 0.00000 1.93654 A29 1.89708 0.00000 -0.00000 0.00000 -0.00000 1.89708 A30 1.93636 0.00000 -0.00000 0.00000 0.00000 1.93636 A31 1.90946 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A32 1.87471 -0.00000 -0.00000 -0.00000 -0.00000 1.87471 A33 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A34 2.11619 -0.00000 -0.00000 -0.00000 -0.00000 2.11619 A35 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A36 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A37 2.05566 0.00001 0.00000 0.00000 0.00000 2.05566 A38 2.11281 -0.00000 -0.00000 -0.00000 -0.00001 2.11280 A39 2.11452 -0.00000 0.00000 -0.00000 0.00000 2.11453 A40 2.11579 -0.00000 0.00000 -0.00000 0.00000 2.11579 A41 2.08528 -0.00000 -0.00000 0.00000 0.00000 2.08528 A42 2.08210 0.00000 -0.00000 -0.00000 -0.00000 2.08210 A43 2.10942 -0.00002 -0.00000 -0.00000 -0.00000 2.10942 A44 2.08525 0.00001 0.00000 -0.00000 0.00000 2.08525 A45 2.08829 0.00001 0.00000 0.00000 0.00000 2.08829 A46 1.94456 -0.00000 -0.00000 -0.00000 -0.00000 1.94456 A47 1.93765 -0.00000 0.00000 -0.00000 -0.00000 1.93765 A48 1.94432 -0.00000 -0.00000 -0.00000 -0.00000 1.94432 A49 1.87314 0.00000 -0.00000 0.00000 -0.00000 1.87314 A50 1.88662 0.00000 -0.00000 0.00000 -0.00000 1.88662 A51 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 D1 3.11109 0.00048 -0.00000 0.00000 -0.00000 3.11109 D2 0.01159 -0.00042 -0.00000 0.00000 0.00000 0.01159 D3 -0.02165 0.00054 -0.00000 0.00000 -0.00000 -0.02165 D4 -3.12116 -0.00036 -0.00000 0.00000 0.00000 -3.12116 D5 -0.00365 0.00018 0.00000 -0.00000 -0.00000 -0.00365 D6 -3.13996 0.00012 0.00000 0.00000 0.00000 -3.13996 D7 3.12908 0.00012 0.00000 -0.00000 -0.00000 3.12908 D8 -0.00723 0.00006 0.00000 0.00000 0.00000 -0.00723 D9 -2.09440 -0.00239 0.00000 0.00000 0.00000 -2.09440 D10 1.00172 -0.00146 -0.00000 -0.00001 -0.00001 1.00172 D11 1.00382 -0.00146 -0.00000 -0.00000 -0.00000 1.00382 D12 -2.18325 -0.00053 -0.00000 -0.00001 -0.00001 -2.18325 D13 -0.01685 0.00042 0.00000 0.00000 0.00000 -0.01685 D14 -3.13540 0.00036 -0.00000 0.00000 -0.00000 -3.13540 D15 -3.11625 -0.00048 0.00000 0.00000 0.00000 -3.11624 D16 0.04839 -0.00054 0.00000 0.00000 0.00000 0.04839 D17 3.11244 0.00048 -0.00000 0.00000 -0.00000 3.11244 D18 -0.01681 0.00054 -0.00000 -0.00000 -0.00000 -0.01682 D19 0.01515 -0.00042 -0.00000 0.00000 0.00000 0.01515 D20 -3.11410 -0.00036 -0.00000 0.00000 0.00000 -3.11410 D21 -3.11315 -0.00048 0.00000 -0.00000 0.00000 -3.11315 D22 0.04539 -0.00054 0.00000 0.00000 0.00000 0.04539 D23 -0.01594 0.00042 0.00000 -0.00000 -0.00000 -0.01594 D24 -3.14058 0.00036 -0.00000 0.00000 -0.00000 -3.14058 D25 -0.00640 0.00018 0.00000 -0.00000 -0.00000 -0.00641 D26 -3.13715 0.00012 0.00000 -0.00000 -0.00000 -3.13715 D27 3.12280 0.00012 0.00000 -0.00000 -0.00000 3.12280 D28 -0.00794 0.00006 0.00000 -0.00000 -0.00000 -0.00794 D29 -0.00194 0.00007 -0.00000 0.00000 0.00000 -0.00194 D30 -3.14083 -0.00001 -0.00000 0.00000 -0.00000 -3.14083 D31 3.12864 0.00013 -0.00000 0.00000 0.00000 3.12864 D32 -0.01025 0.00005 -0.00000 0.00000 -0.00000 -0.01025 D33 0.00116 -0.00007 -0.00000 -0.00000 -0.00000 0.00116 D34 3.13920 -0.00013 0.00000 -0.00000 -0.00000 3.13920 D35 3.14016 0.00001 0.00000 0.00000 0.00000 3.14017 D36 -0.00498 -0.00005 0.00000 -0.00000 0.00000 -0.00498 D37 -3.14095 0.00004 0.00000 -0.00000 -0.00000 -3.14095 D38 0.00044 0.00004 0.00000 -0.00000 -0.00000 0.00044 D39 0.00335 -0.00004 -0.00000 -0.00000 -0.00000 0.00335 D40 -3.13844 -0.00004 -0.00000 -0.00000 -0.00000 -3.13845 D41 0.00796 -0.00018 0.00000 0.00000 0.00000 0.00796 D42 3.13251 -0.00012 0.00000 -0.00000 -0.00000 3.13251 D43 -3.12999 -0.00012 -0.00000 0.00000 0.00000 -3.12999 D44 -0.00544 -0.00006 0.00000 -0.00000 -0.00000 -0.00544 D45 1.04010 0.00000 -0.00000 0.00000 0.00000 1.04010 D46 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D47 -1.04246 -0.00000 -0.00000 0.00000 -0.00000 -1.04246 D48 -2.10169 0.00000 -0.00000 0.00000 0.00000 -2.10169 D49 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D50 2.09893 -0.00000 -0.00000 0.00000 -0.00000 2.09893 D51 0.00060 0.00007 -0.00000 -0.00000 -0.00000 0.00060 D52 -3.12003 -0.00000 -0.00000 0.00000 -0.00000 -3.12004 D53 3.13690 0.00013 -0.00000 -0.00000 -0.00000 3.13690 D54 0.01627 0.00006 -0.00000 -0.00000 -0.00000 0.01626 D55 -0.00590 -0.00007 0.00000 0.00000 0.00000 -0.00589 D56 3.13112 -0.00013 0.00000 0.00000 0.00000 3.13112 D57 3.11472 0.00000 0.00000 0.00000 0.00000 3.11472 D58 -0.03145 -0.00006 0.00000 -0.00000 0.00000 -0.03145 D59 -0.57362 0.00004 -0.00026 -0.00000 -0.00026 -0.57388 D60 1.51310 0.00004 -0.00027 -0.00000 -0.00027 1.51284 D61 -2.68198 0.00004 -0.00026 -0.00000 -0.00026 -2.68225 D62 2.58964 -0.00004 -0.00027 -0.00000 -0.00027 2.58938 D63 -1.60683 -0.00004 -0.00027 0.00000 -0.00027 -1.60709 D64 0.48127 -0.00004 -0.00026 0.00000 -0.00026 0.48101 D65 0.01435 -0.00018 -0.00000 -0.00000 -0.00000 0.01434 D66 3.13285 -0.00012 0.00000 -0.00000 -0.00000 3.13285 D67 -3.12268 -0.00012 -0.00000 -0.00000 -0.00000 -3.12268 D68 -0.00417 -0.00006 0.00000 -0.00000 -0.00000 -0.00417 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.385616D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4846 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3975 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3982 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4015 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3887 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3991 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4967 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3845 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2164 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5163 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3962 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3957 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5077 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3896 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.084 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0917 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.8413 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.4861 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.6707 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8342 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.036 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.0849 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7486 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.9187 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.2831 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8366 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3901 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.7695 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7058 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.8904 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4008 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.5437 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7472 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.7089 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7136 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3583 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9277 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.911 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2653 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.8166 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6868 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9641 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3491 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9555 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6949 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9453 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4041 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4131 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.4037 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2489 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2663 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4841 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7806 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.055 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1533 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.226 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.478 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2955 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.8608 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.476 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.6501 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.415 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.019 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4012 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3229 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.0954 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3928 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 178.2526 -DE/DX = 0.0005 ! ! D2 D(19,1,2,22) 0.6638 -DE/DX = -0.0004 ! ! D3 D(30,1,2,3) -1.2404 -DE/DX = 0.0005 ! ! D4 D(30,1,2,22) -178.8292 -DE/DX = -0.0004 ! ! D5 D(2,1,19,20) -0.209 -DE/DX = 0.0002 ! ! D6 D(2,1,19,29) -179.9064 -DE/DX = 0.0001 ! ! D7 D(30,1,19,20) 179.283 -DE/DX = 0.0001 ! ! D8 D(30,1,19,29) -0.4144 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -120.0002 -DE/DX = -0.0024 ! ! D10 D(1,2,3,8) 57.3944 -DE/DX = -0.0015 ! ! D11 D(22,2,3,4) 57.5147 -DE/DX = -0.0015 ! ! D12 D(22,2,3,8) -125.0908 -DE/DX = -0.0005 ! ! D13 D(1,2,22,21) -0.9654 -DE/DX = 0.0004 ! ! D14 D(1,2,22,23) -179.6449 -DE/DX = 0.0004 ! ! D15 D(3,2,22,21) -178.5478 -DE/DX = -0.0005 ! ! D16 D(3,2,22,23) 2.7726 -DE/DX = -0.0005 ! ! D17 D(2,3,4,5) 178.3297 -DE/DX = 0.0005 ! ! D18 D(2,3,4,18) -0.9633 -DE/DX = 0.0005 ! ! D19 D(8,3,4,5) 0.8679 -DE/DX = -0.0004 ! ! D20 D(8,3,4,18) -178.4251 -DE/DX = -0.0004 ! ! D21 D(2,3,8,7) -178.3705 -DE/DX = -0.0005 ! ! D22 D(2,3,8,9) 2.6006 -DE/DX = -0.0005 ! ! D23 D(4,3,8,7) -0.9132 -DE/DX = 0.0004 ! ! D24 D(4,3,8,9) -179.9421 -DE/DX = 0.0004 ! ! D25 D(3,4,5,6) -0.3669 -DE/DX = 0.0002 ! ! D26 D(3,4,5,17) -179.7453 -DE/DX = 0.0001 ! ! D27 D(18,4,5,6) 178.9234 -DE/DX = 0.0001 ! ! D28 D(18,4,5,17) -0.455 -DE/DX = 0.0001 ! ! D29 D(4,5,6,7) -0.111 -DE/DX = 0.0001 ! ! D30 D(4,5,6,11) -179.9563 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.258 -DE/DX = 0.0001 ! ! D32 D(17,5,6,11) -0.5873 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.0665 -DE/DX = -0.0001 ! ! D34 D(5,6,7,10) 179.8631 -DE/DX = -0.0001 ! ! D35 D(11,6,7,8) 179.9182 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.2852 -DE/DX = -0.0001 ! ! D37 D(5,6,11,12) -179.9629 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0254 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.192 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.8196 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.4559 -DE/DX = -0.0002 ! ! D42 D(6,7,8,9) 179.4795 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) -179.3354 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) -0.3118 -DE/DX = -0.0001 ! ! D45 D(6,11,13,14) 59.5933 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9357 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.7287 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.4182 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0759 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.2597 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.0345 -DE/DX = 0.0001 ! ! D52 D(1,19,20,25) -178.7648 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) 179.7312 -DE/DX = 0.0001 ! ! D54 D(29,19,20,25) 0.9319 -DE/DX = 0.0001 ! ! D55 D(19,20,21,22) -0.3378 -DE/DX = -0.0001 ! ! D56 D(19,20,21,24) 179.4 -DE/DX = -0.0001 ! ! D57 D(25,20,21,22) 178.4602 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.802 -DE/DX = -0.0001 ! ! D59 D(19,20,25,26) -32.8658 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 86.6944 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -153.6664 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 148.3756 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -92.0643 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 27.575 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.822 -DE/DX = -0.0002 ! ! D66 D(20,21,22,23) 179.4992 -DE/DX = -0.0001 ! ! D67 D(24,21,22,2) -178.9163 -DE/DX = -0.0001 ! ! D68 D(24,21,22,23) -0.239 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03773083 RMS(Int)= 0.01316537 Iteration 2 RMS(Cart)= 0.00177930 RMS(Int)= 0.01315009 Iteration 3 RMS(Cart)= 0.00001740 RMS(Int)= 0.01315009 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.01315009 Iteration 1 RMS(Cart)= 0.02321004 RMS(Int)= 0.00777435 Iteration 2 RMS(Cart)= 0.01367239 RMS(Int)= 0.00866145 Iteration 3 RMS(Cart)= 0.00806191 RMS(Int)= 0.00986822 Iteration 4 RMS(Cart)= 0.00475677 RMS(Int)= 0.01074234 Iteration 5 RMS(Cart)= 0.00280777 RMS(Int)= 0.01130129 Iteration 6 RMS(Cart)= 0.00165775 RMS(Int)= 0.01164402 Iteration 7 RMS(Cart)= 0.00097891 RMS(Int)= 0.01185044 Iteration 8 RMS(Cart)= 0.00057810 RMS(Int)= 0.01197366 Iteration 9 RMS(Cart)= 0.00034142 RMS(Int)= 0.01204689 Iteration 10 RMS(Cart)= 0.00020164 RMS(Int)= 0.01209029 Iteration 11 RMS(Cart)= 0.00011909 RMS(Int)= 0.01211598 Iteration 12 RMS(Cart)= 0.00007034 RMS(Int)= 0.01213117 Iteration 13 RMS(Cart)= 0.00004154 RMS(Int)= 0.01214014 Iteration 14 RMS(Cart)= 0.00002454 RMS(Int)= 0.01214545 Iteration 15 RMS(Cart)= 0.00001449 RMS(Int)= 0.01214858 Iteration 16 RMS(Cart)= 0.00000856 RMS(Int)= 0.01215043 Iteration 17 RMS(Cart)= 0.00000506 RMS(Int)= 0.01215153 Iteration 18 RMS(Cart)= 0.00000299 RMS(Int)= 0.01215217 Iteration 19 RMS(Cart)= 0.00000176 RMS(Int)= 0.01215256 Iteration 20 RMS(Cart)= 0.00000104 RMS(Int)= 0.01215278 Iteration 21 RMS(Cart)= 0.00000062 RMS(Int)= 0.01215291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952440 -0.889671 1.665649 2 6 0 0.120847 -0.146097 1.162856 3 6 0 1.451536 -0.191727 1.819492 4 6 0 1.927386 0.903909 2.548020 5 6 0 3.132904 0.837294 3.234122 6 6 0 3.889438 -0.337391 3.235014 7 6 0 3.399783 -1.446621 2.537835 8 6 0 2.197098 -1.378705 1.855189 9 1 0 1.831868 -2.248346 1.321299 10 1 0 3.983399 -2.358306 2.546994 11 6 0 5.193114 -0.460914 3.959891 12 8 0 5.819310 -1.503589 3.937640 13 6 0 5.724411 0.735960 4.724810 14 1 0 5.020627 1.047640 5.501184 15 1 0 6.671985 0.463456 5.184314 16 1 0 5.876036 1.589523 4.058816 17 1 0 3.471582 1.707379 3.782344 18 1 0 1.340905 1.814565 2.580924 19 6 0 -2.219926 -0.784217 1.106810 20 6 0 -2.471732 0.082031 0.041835 21 6 0 -1.407485 0.845343 -0.439982 22 6 0 -0.139208 0.747963 0.119770 23 1 0 0.668103 1.355018 -0.274473 24 1 0 -1.571570 1.528532 -1.266653 25 6 0 -3.854925 0.213801 -0.543553 26 1 0 -4.399379 -0.731685 -0.497220 27 1 0 -4.444019 0.956451 0.004487 28 1 0 -3.816948 0.532436 -1.586984 29 1 0 -3.030425 -1.380394 1.513589 30 1 0 -0.791968 -1.555320 2.506227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399159 0.000000 3 C 2.507967 1.484583 0.000000 4 C 3.505554 2.506945 1.399144 0.000000 5 C 4.704525 3.785457 2.426326 1.388686 0.000000 6 C 5.119737 4.304964 2.822815 2.421247 1.397222 7 C 4.473561 3.785941 2.426199 2.773635 2.402563 8 C 3.192909 2.511864 1.402160 2.400643 2.772696 9 H 3.117201 2.715170 2.150008 3.383886 3.856522 10 H 5.224574 4.661439 3.410815 3.856066 3.377477 11 C 6.573828 5.800897 4.318932 3.810657 2.540974 12 O 7.169061 6.481874 5.028417 4.782695 3.632003 13 C 7.522067 6.698169 5.249661 4.379957 2.991376 14 H 7.358127 6.652364 5.275348 4.279016 2.957586 15 H 8.505517 7.711102 6.245348 5.445665 4.058091 16 H 7.648642 6.672418 5.269119 4.283037 2.961544 17 H 5.549508 4.639452 3.397054 2.133931 1.082727 18 H 3.661974 2.709918 2.148772 1.083668 2.143125 19 C 1.389223 2.426840 3.786634 4.703940 5.983940 20 C 2.426773 2.833761 4.315906 5.129200 6.494079 21 C 2.766048 2.426488 3.788765 4.478052 5.840740 22 C 2.394354 1.398214 2.510487 3.192418 4.518174 23 H 3.380659 2.149128 2.718617 3.123421 4.318973 24 H 3.850898 3.401643 4.650027 5.213883 6.547279 25 C 3.810859 4.341443 5.822969 6.593117 7.968019 26 H 4.072388 4.850898 6.316005 7.209480 8.551017 27 H 4.284711 4.836883 6.274562 6.860548 8.237385 28 H 4.561515 4.850594 6.315491 7.087568 8.463832 29 H 2.140550 3.402502 4.646987 5.555896 6.772370 30 H 1.084165 2.150299 2.713725 3.666667 4.653929 6 7 8 9 10 6 C 0.000000 7 C 1.398647 0.000000 8 C 2.419146 1.384584 0.000000 9 H 3.398184 2.140346 1.083839 0.000000 10 H 2.136890 1.082525 2.151531 2.478610 0.000000 11 C 1.496755 2.491967 3.774683 4.631961 2.657026 12 O 2.361801 2.795856 4.180027 4.826966 2.456625 13 C 2.595901 3.866577 5.014826 5.970081 4.165152 14 H 2.886767 4.198799 5.210830 6.205091 4.626397 15 H 3.490515 4.621639 5.873777 6.760436 4.705985 16 H 2.887597 4.202782 5.215451 6.211162 4.631742 17 H 2.157605 3.391412 3.855146 4.938944 4.279935 18 H 3.399084 3.856964 3.384779 4.281933 4.939310 19 C 6.484847 5.836758 4.519246 4.313550 6.559964 20 C 7.129993 6.560601 5.217276 5.058523 7.341648 21 C 6.554529 6.101666 4.817387 4.813152 6.946008 22 C 5.206989 4.815361 3.604542 3.782418 5.704053 23 H 5.055468 4.818749 3.787681 4.109145 5.721944 24 H 7.319104 6.931091 5.692168 5.704883 7.778759 25 C 8.634613 8.054983 6.702016 6.471434 8.809458 26 H 9.098875 8.399382 7.033204 6.666011 9.065545 27 H 9.030883 8.585910 7.278906 7.168785 9.406027 28 H 9.132177 8.544707 7.188168 6.935415 9.289327 29 H 7.206641 6.511609 5.238672 4.942895 7.156673 30 H 4.891835 4.193280 3.064239 2.961225 4.842580 11 12 13 14 15 11 C 0.000000 12 O 1.216465 0.000000 13 C 1.516537 2.375758 0.000000 14 H 2.163578 3.096988 1.093258 0.000000 15 H 2.130899 2.480024 1.087795 1.780074 0.000000 16 H 2.163436 3.096004 1.093209 1.762325 1.779974 17 H 2.774290 3.980736 2.628143 2.406077 3.708833 18 H 4.681759 5.736457 4.997475 4.759879 6.084698 19 C 7.949702 8.553386 8.860776 8.665554 9.861481 20 C 8.625302 9.296928 9.462275 9.320533 10.497531 21 C 8.039472 8.769699 8.806304 8.755513 9.851720 22 C 6.681436 7.426275 7.455775 7.461456 8.492521 23 H 6.457800 7.242132 7.137389 7.238589 8.163323 24 H 8.776993 9.534334 9.474025 9.460018 10.521671 25 C 10.129327 10.799136 10.944953 10.770773 11.986936 26 H 10.580883 11.166263 11.485413 11.308552 12.501332 27 H 10.513253 11.263100 11.212807 10.945388 12.273517 28 H 10.627126 11.292668 11.441928 11.340648 12.484910 29 H 8.628814 9.176547 9.562325 9.306756 10.536165 30 H 6.255564 6.764659 7.255018 7.037857 8.182800 16 17 18 19 20 16 H 0.000000 17 H 2.423164 0.000000 18 H 4.775167 2.448404 0.000000 19 C 8.938320 6.764599 4.648247 0.000000 20 C 9.385835 7.208062 4.897433 1.395695 0.000000 21 C 8.593175 6.509719 4.197489 2.389161 1.395498 22 C 7.239300 5.231897 3.063602 2.766082 2.426975 23 H 6.779008 4.943827 2.969367 3.850321 3.402809 24 H 9.155936 7.138469 4.834064 3.376758 2.148208 25 C 10.852005 8.638395 6.270682 2.528430 1.507735 26 H 11.477352 9.285243 6.993513 2.706601 2.160679 27 H 11.105940 8.803002 6.390598 3.031770 2.157758 28 H 11.267051 9.128683 6.754167 3.397143 2.159982 29 H 9.727468 7.547032 5.518650 1.085268 2.148694 30 H 7.534112 5.518292 3.988842 2.142903 3.402316 21 22 23 24 25 21 C 0.000000 22 C 1.389723 0.000000 23 H 2.143648 1.084294 0.000000 24 H 1.084922 2.140821 2.455740 0.000000 25 C 2.529730 3.812070 4.672532 2.732233 0.000000 26 H 3.382562 4.551823 5.484826 3.700961 1.092026 27 H 3.070902 4.311398 5.135218 3.192810 1.094947 28 H 2.686827 4.060201 4.744998 2.477205 1.091658 29 H 3.377023 3.851204 4.935458 4.280170 2.730035 30 H 3.849961 3.380294 4.281842 4.934830 4.670402 26 27 28 29 30 26 H 0.000000 27 H 1.761677 0.000000 28 H 1.767714 1.762324 0.000000 29 H 2.517580 3.120333 3.727075 0.000000 30 H 4.765761 5.089713 5.501237 2.454917 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2157069 0.1995290 0.1919604 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.9782826162 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.13D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.40D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.014962 -0.001144 -0.025346 Rot= 0.999999 -0.000621 -0.000159 -0.000843 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) = -655.456104465 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0043 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 0.002531095 -0.003713637 -0.002204267 2 6 -0.004445760 0.009494043 0.002386737 3 6 -0.001245960 -0.006448092 0.009101241 4 6 0.000942862 0.001877055 -0.004626000 5 6 0.000019685 0.000140243 0.000169206 6 6 -0.000070673 -0.000140099 -0.000066811 7 6 0.000283172 -0.000188822 0.000047795 8 6 0.000432987 0.000853779 -0.002794914 9 1 -0.000027644 -0.000011217 -0.000032541 10 1 -0.000094619 -0.000037372 0.000080984 11 6 0.000283643 -0.000122985 0.000118771 12 8 -0.000140627 0.000242684 -0.000005265 13 6 -0.000068312 -0.000027484 -0.000039191 14 1 0.000064932 -0.000028838 -0.000075655 15 1 -0.000013611 -0.000008635 0.000000371 16 1 -0.000039504 -0.000062442 0.000031810 17 1 -0.000146703 -0.000075034 -0.000067455 18 1 0.000106950 0.000087166 -0.000356669 19 6 -0.000101930 0.000051655 0.000074807 20 6 0.000012517 0.000140049 -0.000091806 21 6 -0.000188301 0.000061884 -0.000110815 22 6 0.001497658 -0.002031015 -0.001345941 23 1 -0.000041839 -0.000049610 0.000016276 24 1 -0.000008218 0.000047202 0.000121131 25 6 -0.000162266 -0.000002322 -0.000074552 26 1 0.000134524 0.000197784 -0.000021150 27 1 0.000077243 -0.000116855 -0.000111495 28 1 -0.000036233 -0.000049416 0.000156821 29 1 0.000261033 0.000129224 -0.000021263 30 1 0.000183897 -0.000208896 -0.000260159 ------------------------------------------------------------------- Cartesian Forces: Max 0.009494043 RMS 0.001857247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004238820 RMS 0.000659047 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 22 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00002 0.00137 0.00421 0.01233 0.01603 Eigenvalues --- 0.01630 0.01767 0.01798 0.01892 0.02089 Eigenvalues --- 0.02141 0.02162 0.02192 0.02229 0.02328 Eigenvalues --- 0.02433 0.02487 0.02524 0.02619 0.02671 Eigenvalues --- 0.02726 0.03561 0.06521 0.06763 0.06996 Eigenvalues --- 0.07139 0.12264 0.12586 0.13544 0.14133 Eigenvalues --- 0.14455 0.14880 0.15194 0.15413 0.15828 Eigenvalues --- 0.15906 0.15992 0.16030 0.16071 0.16253 Eigenvalues --- 0.18054 0.19510 0.20199 0.20502 0.20909 Eigenvalues --- 0.22281 0.22504 0.22951 0.23237 0.23817 Eigenvalues --- 0.26095 0.27662 0.30328 0.30883 0.31629 Eigenvalues --- 0.32110 0.32333 0.33503 0.34028 0.34219 Eigenvalues --- 0.34487 0.34537 0.34618 0.35112 0.35356 Eigenvalues --- 0.35393 0.35585 0.35699 0.35769 0.35872 Eigenvalues --- 0.36027 0.36342 0.42107 0.42494 0.43006 Eigenvalues --- 0.43428 0.45369 0.45874 0.46597 0.46873 Eigenvalues --- 0.48004 0.50306 0.892401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.78780203D-04 EMin= 1.93736203D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05711487 RMS(Int)= 0.00085667 Iteration 2 RMS(Cart)= 0.00180442 RMS(Int)= 0.00014766 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00014766 Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00001837 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00001334 Iteration 4 RMS(Cart)= 0.00000643 RMS(Int)= 0.00001453 Iteration 5 RMS(Cart)= 0.00000381 RMS(Int)= 0.00001529 Iteration 6 RMS(Cart)= 0.00000225 RMS(Int)= 0.00001575 Iteration 7 RMS(Cart)= 0.00000133 RMS(Int)= 0.00001604 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64403 -0.00127 0.00000 -0.00390 -0.00383 2.64020 R2 2.62525 0.00003 0.00000 0.00087 0.00087 2.62612 R3 2.04877 -0.00005 0.00000 -0.00034 -0.00034 2.04844 R4 2.80546 0.00104 0.00000 0.00748 0.00748 2.81294 R5 2.64224 -0.00068 0.00000 -0.00329 -0.00322 2.63902 R6 2.64400 -0.00101 0.00000 -0.00349 -0.00343 2.64057 R7 2.64970 -0.00061 0.00000 -0.00289 -0.00283 2.64687 R8 2.62424 0.00004 0.00000 0.00079 0.00079 2.62503 R9 2.04784 0.00000 0.00000 -0.00009 -0.00009 2.04774 R10 2.64037 0.00048 0.00000 0.00111 0.00105 2.64142 R11 2.04606 -0.00014 0.00000 -0.00041 -0.00041 2.04565 R12 2.64306 0.00024 0.00000 0.00017 0.00011 2.64317 R13 2.82846 0.00009 0.00000 0.00095 0.00095 2.82941 R14 2.61648 0.00014 0.00000 0.00125 0.00125 2.61773 R15 2.04568 -0.00002 0.00000 0.00001 0.00001 2.04568 R16 2.04816 0.00003 0.00000 -0.00021 -0.00021 2.04795 R17 2.29879 -0.00028 0.00000 -0.00043 -0.00043 2.29835 R18 2.86584 -0.00016 0.00000 -0.00075 -0.00075 2.86509 R19 2.06596 -0.00010 0.00000 -0.00034 -0.00034 2.06562 R20 2.05564 -0.00001 0.00000 -0.00002 -0.00002 2.05562 R21 2.06587 -0.00007 0.00000 -0.00019 -0.00019 2.06567 R22 2.63748 0.00038 0.00000 0.00072 0.00065 2.63813 R23 2.05086 -0.00027 0.00000 -0.00074 -0.00074 2.05011 R24 2.63711 0.00002 0.00000 -0.00018 -0.00025 2.63686 R25 2.84921 0.00001 0.00000 0.00038 0.00038 2.84959 R26 2.62620 0.00004 0.00000 0.00111 0.00111 2.62730 R27 2.05020 -0.00006 0.00000 -0.00015 -0.00015 2.05005 R28 2.04902 -0.00006 0.00000 -0.00043 -0.00043 2.04859 R29 2.06363 -0.00024 0.00000 -0.00061 -0.00061 2.06302 R30 2.06915 -0.00018 0.00000 -0.00056 -0.00056 2.06859 R31 2.06293 -0.00017 0.00000 -0.00060 -0.00060 2.06234 A1 2.11178 -0.00062 0.00000 -0.00394 -0.00383 2.10795 A2 2.08445 0.00019 0.00000 0.00094 0.00089 2.08534 A3 2.08695 0.00043 0.00000 0.00300 0.00295 2.08990 A4 2.10866 -0.00094 0.00000 -0.00071 -0.00149 2.10716 A5 2.05469 0.00122 0.00000 0.00784 0.00734 2.06203 A6 2.11335 -0.00002 0.00000 0.00019 -0.00060 2.11276 A7 2.10724 -0.00087 0.00000 -0.00113 -0.00191 2.10533 A8 2.11050 -0.00014 0.00000 0.00049 -0.00029 2.11021 A9 2.05874 0.00129 0.00000 0.00810 0.00759 2.06632 A10 2.11173 -0.00060 0.00000 -0.00374 -0.00364 2.10809 A11 2.08266 0.00020 0.00000 0.00080 0.00075 2.08341 A12 2.08878 0.00040 0.00000 0.00296 0.00291 2.09168 A13 2.10678 -0.00006 0.00000 -0.00048 -0.00052 2.10626 A14 2.07505 -0.00008 0.00000 0.00002 0.00003 2.07508 A15 2.10125 0.00014 0.00000 0.00055 0.00056 2.10181 A16 2.06790 0.00016 0.00000 0.00199 0.00189 2.06979 A17 2.14278 -0.00008 0.00000 -0.00097 -0.00093 2.14185 A18 2.07246 -0.00008 0.00000 -0.00097 -0.00093 2.07153 A19 2.10710 -0.00027 0.00000 -0.00079 -0.00081 2.10628 A20 2.06571 0.00017 0.00000 0.00051 0.00052 2.06623 A21 2.11038 0.00010 0.00000 0.00028 0.00029 2.11067 A22 2.11291 -0.00046 0.00000 -0.00354 -0.00345 2.10945 A23 2.08004 0.00021 0.00000 0.00152 0.00145 2.08149 A24 2.09003 0.00025 0.00000 0.00223 0.00216 2.09219 A25 2.10626 0.00000 0.00000 0.00023 0.00023 2.10649 A26 2.07634 -0.00001 0.00000 -0.00018 -0.00018 2.07616 A27 2.10058 0.00001 0.00000 -0.00005 -0.00005 2.10053 A28 1.93656 0.00000 0.00000 -0.00011 -0.00011 1.93644 A29 1.89709 -0.00000 0.00000 0.00007 0.00007 1.89715 A30 1.93641 -0.00003 0.00000 -0.00020 -0.00020 1.93621 A31 1.90944 0.00000 0.00000 0.00029 0.00029 1.90973 A32 1.87477 0.00000 0.00000 -0.00003 -0.00003 1.87474 A33 1.90934 0.00003 0.00000 -0.00001 -0.00001 1.90934 A34 2.11609 0.00005 0.00000 0.00006 0.00003 2.11612 A35 2.08162 -0.00013 0.00000 -0.00039 -0.00038 2.08124 A36 2.08543 0.00008 0.00000 0.00039 0.00040 2.08582 A37 2.05483 0.00004 0.00000 0.00131 0.00121 2.05604 A38 2.11299 0.00004 0.00000 -0.00044 -0.00040 2.11259 A39 2.11505 -0.00007 0.00000 -0.00074 -0.00070 2.11435 A40 2.11600 -0.00023 0.00000 -0.00047 -0.00050 2.11550 A41 2.08539 0.00012 0.00000 0.00016 0.00017 2.08556 A42 2.08180 0.00011 0.00000 0.00031 0.00032 2.08212 A43 2.11183 -0.00040 0.00000 -0.00338 -0.00328 2.10855 A44 2.08376 0.00020 0.00000 0.00167 0.00160 2.08535 A45 2.08726 0.00020 0.00000 0.00195 0.00189 2.08914 A46 1.94470 -0.00003 0.00000 -0.00053 -0.00053 1.94417 A47 1.93748 0.00004 0.00000 0.00047 0.00047 1.93795 A48 1.94411 0.00004 0.00000 0.00022 0.00022 1.94433 A49 1.87314 0.00000 0.00000 -0.00023 -0.00023 1.87291 A50 1.88663 -0.00002 0.00000 -0.00010 -0.00010 1.88653 A51 1.87460 -0.00003 0.00000 0.00016 0.00016 1.87476 D1 3.06888 0.00117 0.00000 0.03705 0.03713 3.10601 D2 0.04810 -0.00128 0.00000 -0.03087 -0.03097 0.01713 D3 -0.06908 0.00127 0.00000 0.03455 0.03462 -0.03446 D4 -3.08985 -0.00118 0.00000 -0.03337 -0.03348 -3.12333 D5 -0.01944 0.00055 0.00000 0.01265 0.01261 -0.00684 D6 3.13254 0.00037 0.00000 0.00613 0.00610 3.13864 D7 3.11851 0.00045 0.00000 0.01515 0.01512 3.13363 D8 -0.01270 0.00027 0.00000 0.00863 0.00862 -0.00408 D9 -1.88496 -0.00424 0.00000 0.00000 0.00000 -1.88495 D10 1.12988 -0.00150 0.00000 0.07067 0.07057 1.20045 D11 1.13173 -0.00162 0.00000 0.07075 0.07065 1.20238 D12 -2.13661 0.00112 0.00000 0.14142 0.14121 -1.99540 D13 -0.05337 0.00129 0.00000 0.03148 0.03159 -0.02178 D14 3.11641 0.00098 0.00000 0.02140 0.02153 3.13794 D15 -3.07380 -0.00110 0.00000 -0.03657 -0.03668 -3.11049 D16 0.09598 -0.00141 0.00000 -0.04665 -0.04674 0.04924 D17 3.07020 0.00125 0.00000 0.03603 0.03610 3.10630 D18 -0.06417 0.00134 0.00000 0.03404 0.03410 -0.03007 D19 0.05169 -0.00131 0.00000 -0.03208 -0.03218 0.01951 D20 -3.08268 -0.00122 0.00000 -0.03407 -0.03418 -3.11687 D21 -3.07090 -0.00120 0.00000 -0.03565 -0.03577 -3.10667 D22 0.09281 -0.00149 0.00000 -0.04664 -0.04674 0.04607 D23 -0.05263 0.00132 0.00000 0.03248 0.03259 -0.02004 D24 3.11108 0.00103 0.00000 0.02149 0.02162 3.13270 D25 -0.02197 0.00057 0.00000 0.01361 0.01357 -0.00840 D26 3.13549 0.00038 0.00000 0.00744 0.00742 -3.14028 D27 3.11238 0.00048 0.00000 0.01561 0.01557 3.12795 D28 -0.01335 0.00029 0.00000 0.00944 0.00942 -0.00393 D29 -0.00831 0.00025 0.00000 0.00567 0.00566 -0.00265 D30 -3.14001 -0.00003 0.00000 -0.00027 -0.00026 -3.14027 D31 3.11719 0.00043 0.00000 0.01193 0.01190 3.12909 D32 -0.01451 0.00016 0.00000 0.00599 0.00598 -0.00854 D33 0.00741 -0.00023 0.00000 -0.00529 -0.00527 0.00214 D34 -3.13250 -0.00035 0.00000 -0.00755 -0.00752 -3.14002 D35 3.13952 0.00003 0.00000 0.00040 0.00040 3.13992 D36 -0.00039 -0.00009 0.00000 -0.00185 -0.00184 -0.00223 D37 3.13863 0.00014 0.00000 0.00394 0.00393 -3.14062 D38 -0.00317 0.00013 0.00000 0.00400 0.00399 0.00082 D39 0.00695 -0.00013 0.00000 -0.00202 -0.00201 0.00494 D40 -3.13484 -0.00014 0.00000 -0.00197 -0.00196 -3.13680 D41 0.02374 -0.00060 0.00000 -0.01436 -0.01433 0.00941 D42 -3.14009 -0.00030 0.00000 -0.00332 -0.00331 3.13979 D43 -3.11957 -0.00047 0.00000 -0.01205 -0.01203 -3.13160 D44 -0.00022 -0.00018 0.00000 -0.00101 -0.00100 -0.00122 D45 1.04012 0.00000 0.00000 -0.00103 -0.00103 1.03909 D46 3.14047 0.00001 0.00000 -0.00069 -0.00069 3.13978 D47 -1.04257 0.00002 0.00000 -0.00078 -0.00078 -1.04335 D48 -2.10168 -0.00001 0.00000 -0.00097 -0.00097 -2.10265 D49 -0.00133 -0.00001 0.00000 -0.00064 -0.00064 -0.00196 D50 2.09882 0.00001 0.00000 -0.00073 -0.00073 2.09810 D51 -0.00539 0.00023 0.00000 0.00609 0.00608 0.00069 D52 -3.11992 0.00001 0.00000 0.00054 0.00054 -3.11938 D53 3.12579 0.00041 0.00000 0.01262 0.01260 3.13838 D54 0.01126 0.00019 0.00000 0.00707 0.00705 0.01831 D55 0.00010 -0.00021 0.00000 -0.00548 -0.00547 -0.00537 D56 -3.14091 -0.00033 0.00000 -0.00739 -0.00737 3.13491 D57 3.11460 0.00002 0.00000 0.00008 0.00009 3.11468 D58 -0.02641 -0.00011 0.00000 -0.00183 -0.00181 -0.02823 D59 -0.57708 0.00011 0.00000 0.00173 0.00172 -0.57537 D60 1.50962 0.00011 0.00000 0.00140 0.00139 1.51101 D61 -2.68542 0.00012 0.00000 0.00207 0.00206 -2.68336 D62 2.59251 -0.00013 0.00000 -0.00405 -0.00404 2.58847 D63 -1.60397 -0.00012 0.00000 -0.00438 -0.00437 -1.60834 D64 0.48418 -0.00011 0.00000 -0.00371 -0.00370 0.48048 D65 0.03017 -0.00060 0.00000 -0.01391 -0.01388 0.01629 D66 -3.13967 -0.00029 0.00000 -0.00383 -0.00380 3.13972 D67 -3.11200 -0.00048 0.00000 -0.01201 -0.01198 -3.12399 D68 0.00135 -0.00017 0.00000 -0.00192 -0.00191 -0.00056 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.200351 0.001800 NO RMS Displacement 0.056738 0.001200 NO Predicted change in Energy=-4.116615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995459 -0.848007 1.723951 2 6 0 0.085632 -0.114821 1.228312 3 6 0 1.416669 -0.179583 1.891564 4 6 0 1.899616 0.906614 2.626048 5 6 0 3.122555 0.834654 3.280915 6 6 0 3.892688 -0.330604 3.227512 7 6 0 3.404231 -1.423154 2.503555 8 6 0 2.184272 -1.350494 1.851388 9 1 0 1.819107 -2.204363 1.292797 10 1 0 4.002671 -2.324430 2.465617 11 6 0 5.215548 -0.458699 3.917013 12 8 0 5.855766 -1.490293 3.845151 13 6 0 5.747811 0.719722 4.708655 14 1 0 5.058097 0.995347 5.510617 15 1 0 6.709648 0.446287 5.136888 16 1 0 5.871791 1.596673 4.067976 17 1 0 3.466669 1.693936 3.842209 18 1 0 1.307768 1.812282 2.686945 19 6 0 -2.248853 -0.755796 1.130889 20 6 0 -2.470034 0.074597 0.030684 21 6 0 -1.389498 0.810709 -0.456789 22 6 0 -0.134622 0.726723 0.135824 23 1 0 0.688235 1.308228 -0.264130 24 1 0 -1.529096 1.460011 -1.314577 25 6 0 -3.838459 0.192842 -0.591658 26 1 0 -4.389334 -0.747240 -0.523843 27 1 0 -4.435750 0.957624 -0.085094 28 1 0 -3.774274 0.472817 -1.644522 29 1 0 -3.070308 -1.338314 1.534419 30 1 0 -0.852781 -1.494952 2.581932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397132 0.000000 3 C 2.508634 1.488542 0.000000 4 C 3.503417 2.507495 1.397329 0.000000 5 C 4.713123 3.786500 2.422606 1.389104 0.000000 6 C 5.140271 4.305466 2.817487 2.421736 1.397777 7 C 4.505091 3.788282 2.423098 2.776093 2.404439 8 C 3.221712 2.513842 1.400664 2.403261 2.774670 9 H 3.153946 2.715747 2.149468 3.385590 3.858396 10 H 5.264143 4.664385 3.408418 3.858526 3.379220 11 C 6.598310 5.802017 4.314143 3.811309 2.541260 12 O 7.200785 6.483380 5.023947 4.783565 3.632380 13 C 7.539094 6.698472 5.244383 4.379588 2.990589 14 H 7.374438 6.655525 5.266688 4.278389 2.956977 15 H 8.525961 7.711641 6.240150 5.445423 4.057426 16 H 7.657026 6.668774 5.266875 4.281765 2.959465 17 H 5.555095 4.640633 3.393758 2.134146 1.082511 18 H 3.648198 2.708312 2.147561 1.083618 2.145230 19 C 1.389684 2.422842 3.787704 4.712633 6.000348 20 C 2.427493 2.828714 4.316705 5.149952 6.512968 21 C 2.768073 2.423258 3.790780 4.509030 5.859149 22 C 2.396448 1.396509 2.512074 3.220512 4.529067 23 H 3.381810 2.148390 2.718678 3.159409 4.326375 24 H 3.852838 3.399077 4.652433 5.252698 6.568673 25 C 3.811569 4.336523 5.824213 6.617296 7.991524 26 H 4.071992 4.847198 6.313961 7.225507 8.567792 27 H 4.285854 4.828878 6.281021 6.891281 8.274848 28 H 4.562126 4.847408 6.314698 7.114701 8.482753 29 H 2.140402 3.398616 4.647921 5.561610 6.791436 30 H 1.083986 2.148875 2.712417 3.653102 4.660358 6 7 8 9 10 6 C 0.000000 7 C 1.398703 0.000000 8 C 2.419210 1.385244 0.000000 9 H 3.399093 2.142158 1.083726 0.000000 10 H 2.137270 1.082529 2.152301 2.481507 0.000000 11 C 1.497257 2.491767 3.775014 4.633537 2.656797 12 O 2.362209 2.795427 4.180251 4.828977 2.456188 13 C 2.595853 3.866103 5.014836 5.971020 4.164564 14 H 2.885982 4.198433 5.210738 6.206384 4.626755 15 H 3.490636 4.621151 5.873837 6.761685 4.705347 16 H 2.887495 4.201859 5.215060 6.210777 4.629926 17 H 2.158264 3.392955 3.857002 4.940719 4.281304 18 H 3.400880 3.859642 3.386675 4.282354 4.942052 19 C 6.503472 5.855505 4.530495 4.321210 6.582071 20 C 7.132190 6.547163 5.196962 5.018298 7.319846 21 C 6.540501 6.060826 4.771825 4.737811 6.888036 22 C 5.186106 4.769864 3.554611 3.707683 5.643994 23 H 5.014563 4.743117 3.712458 4.005145 5.624340 24 H 7.296068 6.872298 5.631285 5.606826 7.694953 25 C 8.638905 8.040419 6.680094 6.426960 8.784469 26 H 9.101546 8.388186 7.015550 6.630847 9.047107 27 H 9.055151 8.592700 7.273380 7.142827 9.406644 28 H 9.119457 8.504832 7.144936 6.861562 9.230314 29 H 7.236391 6.547219 5.264146 4.971398 7.201846 30 H 4.928687 4.258338 3.127020 3.050265 4.927167 11 12 13 14 15 11 C 0.000000 12 O 1.216235 0.000000 13 C 1.516140 2.375176 0.000000 14 H 2.163011 3.096524 1.093077 0.000000 15 H 2.130594 2.479525 1.087787 1.780102 0.000000 16 H 2.162869 3.095039 1.093107 1.762074 1.779878 17 H 2.774529 3.980843 2.627438 2.409202 3.708064 18 H 4.684140 5.738705 4.999499 4.765026 6.086746 19 C 7.972957 8.578552 8.883930 8.697128 9.886748 20 C 8.628797 9.290747 9.478005 9.356826 10.510854 21 C 8.022978 8.734709 8.810861 8.787235 9.849782 22 C 6.657847 7.386407 7.450762 7.478294 8.481351 23 H 6.410971 7.170863 7.118584 7.248536 8.134578 24 H 8.748783 9.479624 9.475269 9.496857 10.513132 25 C 10.135465 10.793341 10.966654 10.818062 12.005959 26 H 10.585756 11.162541 11.501858 11.344835 12.516222 27 H 10.543736 11.285141 11.257955 11.020278 12.318704 28 H 10.612035 11.257352 11.449625 11.378920 12.486026 29 H 8.666365 9.221571 9.595338 9.344896 10.574031 30 H 6.299276 6.826444 7.279804 7.051046 8.215019 16 17 18 19 20 16 H 0.000000 17 H 2.417652 0.000000 18 H 4.773263 2.451427 0.000000 19 C 8.950165 6.783778 4.654663 0.000000 20 C 9.391618 7.238400 4.934274 1.396038 0.000000 21 C 8.591715 6.545520 4.261626 2.390220 1.395367 22 C 7.231572 5.257574 3.125243 2.767308 2.427030 23 H 6.761627 4.972975 3.057243 3.851332 3.403444 24 H 9.152250 7.183650 4.917730 3.377596 2.148131 25 C 10.861486 8.676252 6.313119 2.528622 1.507938 26 H 11.483442 9.313353 7.022627 2.705526 2.160238 27 H 11.131117 8.855173 6.434488 3.032646 2.158050 28 H 11.266865 9.166602 6.810500 3.396955 2.160077 29 H 9.746497 7.566539 5.515625 1.084874 2.148921 30 H 7.548930 5.514975 3.951809 2.144970 3.404094 21 22 23 24 25 21 C 0.000000 22 C 1.390309 0.000000 23 H 2.145138 1.084068 0.000000 24 H 1.084842 2.141479 2.458258 0.000000 25 C 2.529300 3.812173 4.673576 2.731572 0.000000 26 H 3.380935 4.550858 5.483987 3.698403 1.091704 27 H 3.072359 4.312983 5.139085 3.195725 1.094648 28 H 2.685523 4.059700 4.745248 2.474720 1.091342 29 H 3.377622 3.852103 4.936153 4.280506 2.730329 30 H 3.852007 3.381573 4.281659 4.936799 4.672750 26 27 28 29 30 26 H 0.000000 27 H 1.761027 0.000000 28 H 1.767133 1.761932 0.000000 29 H 2.515082 3.123873 3.725778 0.000000 30 H 4.765723 5.095667 5.501831 2.457488 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2267032 0.1989405 0.1921985 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8579372903 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.23D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.18D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.016100 0.017596 0.013526 Rot= 0.999996 -0.002219 -0.001536 -0.001268 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456541730 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0043 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 0.000786502 -0.002147994 -0.001753008 2 6 -0.000440979 0.004107460 0.001597283 3 6 -0.001697321 -0.002884561 0.002957684 4 6 0.001186400 0.001009939 -0.002409541 5 6 0.000052885 -0.000073880 0.000041327 6 6 0.000010683 0.000112864 0.000079865 7 6 -0.000083363 -0.000057090 -0.000111963 8 6 0.000082235 0.000178602 -0.000233954 9 1 -0.000012326 -0.000003002 -0.000016563 10 1 -0.000003846 0.000035014 0.000009440 11 6 0.000018797 0.000026443 0.000003143 12 8 -0.000049901 -0.000024512 -0.000031003 13 6 0.000028313 0.000036150 0.000000704 14 1 0.000008647 0.000014568 0.000014161 15 1 -0.000010734 -0.000001509 0.000009954 16 1 -0.000010089 0.000002284 0.000005363 17 1 0.000026629 -0.000008106 -0.000007060 18 1 0.000026621 -0.000016226 0.000006440 19 6 0.000034197 -0.000020390 0.000033087 20 6 -0.000118317 -0.000029078 -0.000005676 21 6 0.000083445 0.000081561 0.000073746 22 6 0.000090381 -0.000295929 -0.000279354 23 1 -0.000000585 -0.000004924 0.000002586 24 1 0.000005748 -0.000007384 0.000011924 25 6 0.000012521 -0.000091604 0.000084045 26 1 -0.000001491 0.000005884 -0.000022248 27 1 0.000021896 0.000019903 -0.000012930 28 1 -0.000002349 0.000023285 -0.000036210 29 1 -0.000033650 0.000024793 -0.000011161 30 1 -0.000010949 -0.000012558 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.004107460 RMS 0.000792284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002578740 RMS 0.000333065 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 22 out of 31 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= -4.37D-04 DEPred=-4.12D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.0492D+00 6.8452D-01 Trust test= 1.06D+00 RLast= 2.28D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00137 0.00421 0.01132 0.01602 Eigenvalues --- 0.01630 0.01767 0.01796 0.01880 0.02085 Eigenvalues --- 0.02141 0.02161 0.02191 0.02228 0.02327 Eigenvalues --- 0.02429 0.02485 0.02523 0.02616 0.02656 Eigenvalues --- 0.02719 0.03561 0.06522 0.06763 0.06994 Eigenvalues --- 0.07141 0.12267 0.12591 0.13548 0.14134 Eigenvalues --- 0.14456 0.14880 0.15197 0.15414 0.15831 Eigenvalues --- 0.15909 0.15993 0.16030 0.16076 0.16254 Eigenvalues --- 0.18177 0.19663 0.20204 0.20603 0.20945 Eigenvalues --- 0.22297 0.22523 0.22972 0.23240 0.23849 Eigenvalues --- 0.26101 0.27662 0.30329 0.30882 0.31638 Eigenvalues --- 0.32120 0.32335 0.33526 0.34028 0.34220 Eigenvalues --- 0.34487 0.34537 0.34619 0.35112 0.35356 Eigenvalues --- 0.35394 0.35585 0.35700 0.35768 0.35872 Eigenvalues --- 0.36027 0.36344 0.42102 0.42509 0.43020 Eigenvalues --- 0.43439 0.45376 0.45891 0.46597 0.46910 Eigenvalues --- 0.48004 0.50314 0.892401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.87629730D-06 EMin= 1.93736597D-05 Quartic linear search produced a step of 0.15254. Iteration 1 RMS(Cart)= 0.01151139 RMS(Int)= 0.00004281 Iteration 2 RMS(Cart)= 0.00006958 RMS(Int)= 0.00002676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002676 Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000247 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000269 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64020 -0.00006 -0.00058 0.00022 -0.00035 2.63984 R2 2.62612 -0.00000 0.00013 0.00000 0.00013 2.62626 R3 2.04844 0.00001 -0.00005 0.00008 0.00002 2.04846 R4 2.81294 -0.00017 0.00114 -0.00138 -0.00024 2.81269 R5 2.63902 -0.00003 -0.00049 0.00038 -0.00010 2.63892 R6 2.64057 -0.00003 -0.00052 0.00023 -0.00029 2.64028 R7 2.64687 -0.00015 -0.00043 0.00007 -0.00034 2.64653 R8 2.62503 0.00004 0.00012 0.00008 0.00020 2.62523 R9 2.04774 -0.00003 -0.00001 -0.00004 -0.00005 2.04769 R10 2.64142 -0.00012 0.00016 -0.00048 -0.00033 2.64108 R11 2.04565 -0.00000 -0.00006 0.00006 -0.00001 2.04564 R12 2.64317 0.00011 0.00002 0.00027 0.00028 2.64344 R13 2.82941 -0.00002 0.00014 -0.00017 -0.00003 2.82938 R14 2.61773 -0.00004 0.00019 -0.00031 -0.00012 2.61761 R15 2.04568 -0.00003 0.00000 -0.00008 -0.00008 2.04560 R16 2.04795 0.00002 -0.00003 0.00004 0.00000 2.04795 R17 2.29835 -0.00000 -0.00007 0.00006 -0.00001 2.29835 R18 2.86509 0.00006 -0.00011 0.00027 0.00015 2.86524 R19 2.06562 0.00001 -0.00005 0.00008 0.00003 2.06564 R20 2.05562 -0.00001 -0.00000 -0.00002 -0.00002 2.05560 R21 2.06567 -0.00000 -0.00003 0.00003 -0.00000 2.06567 R22 2.63813 -0.00002 0.00010 -0.00023 -0.00015 2.63798 R23 2.05011 0.00001 -0.00011 0.00014 0.00002 2.05014 R24 2.63686 0.00009 -0.00004 0.00029 0.00024 2.63710 R25 2.84959 -0.00004 0.00006 -0.00018 -0.00012 2.84947 R26 2.62730 -0.00005 0.00017 -0.00029 -0.00012 2.62718 R27 2.05005 -0.00001 -0.00002 -0.00000 -0.00003 2.05003 R28 2.04859 -0.00000 -0.00007 0.00003 -0.00003 2.04856 R29 2.06302 -0.00001 -0.00009 0.00004 -0.00006 2.06296 R30 2.06859 -0.00000 -0.00009 0.00008 -0.00001 2.06858 R31 2.06234 0.00004 -0.00009 0.00024 0.00015 2.06249 A1 2.10795 0.00001 -0.00058 0.00062 0.00006 2.10800 A2 2.08534 0.00001 0.00014 -0.00001 0.00012 2.08546 A3 2.08990 -0.00002 0.00045 -0.00062 -0.00018 2.08972 A4 2.10716 0.00001 -0.00023 0.00107 0.00070 2.10787 A5 2.06203 0.00005 0.00112 -0.00084 0.00019 2.06223 A6 2.11276 -0.00001 -0.00009 -0.00017 -0.00040 2.11235 A7 2.10533 0.00004 -0.00029 0.00099 0.00056 2.10588 A8 2.11021 -0.00006 -0.00004 -0.00018 -0.00036 2.10984 A9 2.06632 0.00007 0.00116 -0.00075 0.00031 2.06664 A10 2.10809 -0.00000 -0.00056 0.00053 -0.00001 2.10808 A11 2.08341 0.00002 0.00011 -0.00002 0.00008 2.08349 A12 2.09168 -0.00001 0.00044 -0.00051 -0.00008 2.09160 A13 2.10626 -0.00002 -0.00008 -0.00003 -0.00011 2.10614 A14 2.07508 0.00004 0.00000 0.00021 0.00021 2.07530 A15 2.10181 -0.00001 0.00009 -0.00018 -0.00009 2.10172 A16 2.06979 -0.00002 0.00029 -0.00029 -0.00002 2.06977 A17 2.14185 0.00001 -0.00014 0.00017 0.00004 2.14189 A18 2.07153 0.00001 -0.00014 0.00012 -0.00001 2.07152 A19 2.10628 0.00002 -0.00012 0.00025 0.00013 2.10641 A20 2.06623 -0.00003 0.00008 -0.00033 -0.00025 2.06598 A21 2.11067 0.00001 0.00004 0.00008 0.00013 2.11080 A22 2.10945 -0.00004 -0.00053 0.00028 -0.00023 2.10922 A23 2.08149 0.00001 0.00022 -0.00022 -0.00001 2.08148 A24 2.09219 0.00003 0.00033 -0.00007 0.00025 2.09243 A25 2.10649 -0.00010 0.00003 -0.00036 -0.00032 2.10617 A26 2.07616 0.00005 -0.00003 0.00018 0.00015 2.07632 A27 2.10053 0.00005 -0.00001 0.00018 0.00017 2.10070 A28 1.93644 0.00003 -0.00002 0.00016 0.00015 1.93659 A29 1.89715 -0.00000 0.00001 -0.00005 -0.00004 1.89712 A30 1.93621 0.00000 -0.00003 0.00004 0.00001 1.93622 A31 1.90973 -0.00002 0.00004 -0.00020 -0.00016 1.90957 A32 1.87474 -0.00001 -0.00001 -0.00009 -0.00009 1.87465 A33 1.90934 0.00001 -0.00000 0.00013 0.00013 1.90947 A34 2.11612 -0.00001 0.00000 -0.00004 -0.00004 2.11607 A35 2.08124 0.00005 -0.00006 0.00033 0.00027 2.08151 A36 2.08582 -0.00003 0.00006 -0.00028 -0.00022 2.08560 A37 2.05604 -0.00002 0.00019 -0.00029 -0.00012 2.05592 A38 2.11259 0.00000 -0.00006 0.00022 0.00016 2.11275 A39 2.11435 0.00002 -0.00011 0.00007 -0.00003 2.11432 A40 2.11550 0.00002 -0.00008 0.00023 0.00015 2.11565 A41 2.08556 -0.00001 0.00003 -0.00007 -0.00004 2.08552 A42 2.08212 -0.00001 0.00005 -0.00017 -0.00012 2.08201 A43 2.10855 -0.00004 -0.00050 0.00032 -0.00016 2.10839 A44 2.08535 0.00002 0.00024 -0.00019 0.00004 2.08539 A45 2.08914 0.00002 0.00029 -0.00012 0.00015 2.08929 A46 1.94417 0.00003 -0.00008 0.00031 0.00023 1.94440 A47 1.93795 -0.00002 0.00007 -0.00027 -0.00019 1.93776 A48 1.94433 -0.00000 0.00003 -0.00009 -0.00006 1.94427 A49 1.87291 0.00002 -0.00004 0.00030 0.00027 1.87318 A50 1.88653 -0.00001 -0.00002 0.00005 0.00003 1.88656 A51 1.87476 -0.00001 0.00002 -0.00030 -0.00028 1.87448 D1 3.10601 0.00058 0.00566 0.00124 0.00692 3.11293 D2 0.01713 -0.00053 -0.00472 -0.00022 -0.00496 0.01217 D3 -0.03446 0.00066 0.00528 0.00230 0.00759 -0.02686 D4 -3.12333 -0.00045 -0.00511 0.00084 -0.00429 -3.12762 D5 -0.00684 0.00022 0.00192 0.00007 0.00199 -0.00485 D6 3.13864 0.00016 0.00093 0.00041 0.00133 3.13998 D7 3.13363 0.00014 0.00231 -0.00099 0.00132 3.13494 D8 -0.00408 0.00008 0.00131 -0.00065 0.00066 -0.00342 D9 -1.88495 -0.00258 0.00000 0.00000 -0.00000 -1.88495 D10 1.20045 -0.00143 0.01076 0.00128 0.01203 1.21248 D11 1.20238 -0.00144 0.01078 0.00149 0.01225 1.21463 D12 -1.99540 -0.00030 0.02154 0.00277 0.02427 -1.97113 D13 -0.02178 0.00054 0.00482 0.00066 0.00550 -0.01629 D14 3.13794 0.00045 0.00328 0.00022 0.00352 3.14146 D15 -3.11049 -0.00057 -0.00560 -0.00084 -0.00645 -3.11694 D16 0.04924 -0.00066 -0.00713 -0.00128 -0.00843 0.04081 D17 3.10630 0.00060 0.00551 0.00171 0.00723 3.11353 D18 -0.03007 0.00067 0.00520 0.00244 0.00765 -0.02242 D19 0.01951 -0.00052 -0.00491 0.00044 -0.00448 0.01503 D20 -3.11687 -0.00045 -0.00521 0.00117 -0.00406 -3.12093 D21 -3.10667 -0.00061 -0.00546 -0.00209 -0.00756 -3.11423 D22 0.04607 -0.00067 -0.00713 -0.00122 -0.00836 0.03771 D23 -0.02004 0.00051 0.00497 -0.00078 0.00421 -0.01583 D24 3.13270 0.00045 0.00330 0.00009 0.00341 3.13611 D25 -0.00840 0.00023 0.00207 0.00013 0.00220 -0.00620 D26 -3.14028 0.00014 0.00113 -0.00042 0.00071 -3.13957 D27 3.12795 0.00015 0.00238 -0.00060 0.00177 3.12973 D28 -0.00393 0.00007 0.00144 -0.00115 0.00029 -0.00364 D29 -0.00265 0.00009 0.00086 -0.00038 0.00048 -0.00217 D30 -3.14027 -0.00002 -0.00004 -0.00063 -0.00067 -3.14094 D31 3.12909 0.00017 0.00182 0.00017 0.00198 3.13107 D32 -0.00854 0.00006 0.00091 -0.00007 0.00084 -0.00770 D33 0.00214 -0.00009 -0.00080 0.00005 -0.00075 0.00138 D34 -3.14002 -0.00016 -0.00115 -0.00026 -0.00140 -3.14143 D35 3.13992 0.00001 0.00006 0.00028 0.00035 3.14027 D36 -0.00223 -0.00006 -0.00028 -0.00002 -0.00030 -0.00254 D37 -3.14062 0.00005 0.00060 -0.00189 -0.00129 3.14127 D38 0.00082 0.00005 0.00061 -0.00200 -0.00140 -0.00058 D39 0.00494 -0.00006 -0.00031 -0.00213 -0.00244 0.00250 D40 -3.13680 -0.00006 -0.00030 -0.00225 -0.00255 -3.13935 D41 0.00941 -0.00021 -0.00219 0.00055 -0.00163 0.00778 D42 3.13979 -0.00015 -0.00050 -0.00033 -0.00083 3.13896 D43 -3.13160 -0.00014 -0.00183 0.00087 -0.00096 -3.13257 D44 -0.00122 -0.00008 -0.00015 -0.00001 -0.00016 -0.00139 D45 1.03909 0.00000 -0.00016 0.00079 0.00063 1.03972 D46 3.13978 -0.00000 -0.00011 0.00061 0.00051 3.14028 D47 -1.04335 0.00000 -0.00012 0.00077 0.00065 -1.04270 D48 -2.10265 0.00000 -0.00015 0.00067 0.00053 -2.10212 D49 -0.00196 -0.00000 -0.00010 0.00050 0.00040 -0.00157 D50 2.09810 0.00000 -0.00011 0.00065 0.00054 2.09864 D51 0.00069 0.00008 0.00093 -0.00036 0.00057 0.00126 D52 -3.11938 -0.00001 0.00008 -0.00031 -0.00023 -3.11961 D53 3.13838 0.00014 0.00192 -0.00069 0.00123 3.13961 D54 0.01831 0.00006 0.00108 -0.00064 0.00043 0.01874 D55 -0.00537 -0.00007 -0.00083 0.00080 -0.00003 -0.00540 D56 3.13491 -0.00016 -0.00112 -0.00024 -0.00135 3.13355 D57 3.11468 0.00002 0.00001 0.00076 0.00077 3.11545 D58 -0.02823 -0.00007 -0.00028 -0.00028 -0.00056 -0.02878 D59 -0.57537 0.00004 0.00026 0.00596 0.00622 -0.56914 D60 1.51101 0.00006 0.00021 0.00638 0.00659 1.51760 D61 -2.68336 0.00003 0.00031 0.00575 0.00607 -2.67729 D62 2.58847 -0.00005 -0.00062 0.00602 0.00540 2.59387 D63 -1.60834 -0.00003 -0.00067 0.00643 0.00577 -1.60258 D64 0.48048 -0.00006 -0.00056 0.00581 0.00524 0.48572 D65 0.01629 -0.00025 -0.00212 -0.00097 -0.00308 0.01321 D66 3.13972 -0.00015 -0.00058 -0.00053 -0.00110 3.13861 D67 -3.12399 -0.00016 -0.00183 0.00007 -0.00176 -3.12574 D68 -0.00056 -0.00007 -0.00029 0.00051 0.00022 -0.00034 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.044642 0.001800 NO RMS Displacement 0.011494 0.001200 NO Predicted change in Energy=-8.984428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004152 -0.841161 1.733741 2 6 0 0.079132 -0.109467 1.241221 3 6 0 1.409227 -0.177528 1.905743 4 6 0 1.893807 0.906165 2.642561 5 6 0 3.120053 0.833399 3.291354 6 6 0 3.892832 -0.329338 3.226990 7 6 0 3.404001 -1.418455 2.497846 8 6 0 2.180744 -1.345104 1.852102 9 1 0 1.815605 -2.195864 1.288765 10 1 0 4.005333 -2.317303 2.450457 11 6 0 5.219607 -0.458099 3.908772 12 8 0 5.861197 -1.488197 3.828273 13 6 0 5.754044 0.717545 4.703232 14 1 0 5.068584 0.987758 5.510684 15 1 0 6.718906 0.443971 5.124486 16 1 0 5.872344 1.597981 4.066274 17 1 0 3.465299 1.690453 3.855346 18 1 0 1.300658 1.810441 2.710569 19 6 0 -2.254541 -0.751577 1.133806 20 6 0 -2.469665 0.072942 0.028094 21 6 0 -1.385914 0.805369 -0.458156 22 6 0 -0.134010 0.723519 0.140856 23 1 0 0.691615 1.301213 -0.258870 24 1 0 -1.520400 1.449141 -1.320897 25 6 0 -3.834619 0.188425 -0.602177 26 1 0 -4.388843 -0.749083 -0.526901 27 1 0 -4.431756 0.960777 -0.107054 28 1 0 -3.764397 0.456830 -1.657748 29 1 0 -3.078352 -1.331903 1.535717 30 1 0 -0.866033 -1.484535 2.595163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396945 0.000000 3 C 2.508863 1.488414 0.000000 4 C 3.503893 2.507650 1.397178 0.000000 5 C 4.715865 3.786720 2.422564 1.389212 0.000000 6 C 5.145115 4.305338 2.817274 2.421597 1.397600 7 C 4.510979 3.787784 2.422727 2.775875 2.404397 8 C 3.226690 2.513314 1.400482 2.403200 2.774820 9 H 3.159787 2.714895 2.149299 3.385478 3.858546 10 H 5.271396 4.663888 3.408096 3.858263 3.379016 11 C 6.603989 5.801884 4.313912 3.811227 2.541121 12 O 7.206853 6.482748 5.023347 4.783207 3.632073 13 C 7.544578 6.698813 5.244476 4.379883 2.990774 14 H 7.381624 6.657842 5.267294 4.279252 2.957368 15 H 8.531960 7.711851 6.240133 5.445655 4.057557 16 H 7.660047 6.667655 5.266853 4.281861 2.959762 17 H 5.557542 4.641066 3.393779 2.134373 1.082508 18 H 3.646551 2.708719 2.147453 1.083589 2.145256 19 C 1.389755 2.422781 3.787956 4.715213 6.004450 20 C 2.427457 2.828660 4.316724 5.154569 6.517063 21 C 2.767890 2.423049 3.790372 4.514551 5.862027 22 C 2.396384 1.396459 2.511631 3.225512 4.530634 23 H 3.381700 2.148354 2.717939 3.165380 4.326691 24 H 3.852637 3.398854 4.651878 5.259337 6.571591 25 C 3.811576 4.336393 5.824218 6.622563 7.996440 26 H 4.071255 4.847490 6.313640 7.228902 8.571280 27 H 4.287654 4.828185 6.282052 6.897543 8.282223 28 H 4.561352 4.847415 6.314053 7.121084 8.487113 29 H 2.140641 3.398644 4.648426 5.563848 6.796397 30 H 1.083999 2.148792 2.713001 3.651631 4.663302 6 7 8 9 10 6 C 0.000000 7 C 1.398850 0.000000 8 C 2.419369 1.385180 0.000000 9 H 3.399339 2.142251 1.083728 0.000000 10 H 2.137209 1.082486 2.152284 2.481770 0.000000 11 C 1.497243 2.491871 3.775097 4.633734 2.656649 12 O 2.361981 2.795123 4.179888 4.828737 2.455611 13 C 2.596028 3.866383 5.015171 5.971418 4.164527 14 H 2.886588 4.199749 5.212206 6.208214 4.628058 15 H 3.490729 4.621305 5.874028 6.761940 4.705161 16 H 2.887460 4.201377 5.214616 6.210068 4.628828 17 H 2.158049 3.392915 3.857160 4.940879 4.281058 18 H 3.400693 3.859413 3.386588 4.282193 4.941781 19 C 6.507680 5.858705 4.532104 4.321581 6.585673 20 C 7.132751 6.543997 5.192703 5.010022 7.314829 21 C 6.537050 6.051993 4.762654 4.723225 6.875802 22 C 5.181524 4.760354 3.544806 3.693439 5.631609 23 H 5.005768 4.727908 3.698203 3.985985 5.604895 24 H 7.290360 6.859710 5.619092 5.587963 7.677430 25 C 8.639682 8.036780 6.675312 6.417596 8.778503 26 H 9.102419 8.386034 7.012444 6.624576 9.043571 27 H 9.059747 8.593330 7.271900 7.137381 9.405910 28 H 9.116573 8.495386 7.135174 6.845082 9.216392 29 H 7.243131 6.553936 5.268620 4.975764 7.210156 30 H 4.937659 4.271653 3.139176 3.066569 4.944153 11 12 13 14 15 11 C 0.000000 12 O 1.216232 0.000000 13 C 1.516221 2.375359 0.000000 14 H 2.163199 3.096627 1.093092 0.000000 15 H 2.130631 2.479739 1.087776 1.780005 0.000000 16 H 2.162947 3.095362 1.093105 1.762023 1.779949 17 H 2.774297 3.980562 2.627511 2.409242 3.708152 18 H 4.684028 5.738361 4.999777 4.765996 6.087006 19 C 7.978060 8.583004 8.890250 8.706923 9.893311 20 C 8.629401 9.288799 9.481657 9.365943 10.513834 21 C 8.018685 8.726657 8.810598 8.793228 9.848076 22 C 6.652415 7.377753 7.448791 7.481435 8.478041 23 H 6.400557 7.156125 7.112757 7.248715 8.126723 24 H 8.741550 9.467306 9.473273 9.502530 10.509019 25 C 10.136354 10.791145 10.971317 10.829268 12.009866 26 H 10.586887 11.161414 11.505801 11.353941 12.519730 27 H 10.549354 11.288452 11.267144 11.037036 12.327747 28 H 10.608278 11.248628 11.451234 11.388146 12.485933 29 H 8.674735 9.230155 9.604405 9.357016 10.583914 30 H 6.309845 6.839312 7.288246 7.059191 8.224835 16 17 18 19 20 16 H 0.000000 17 H 2.418038 0.000000 18 H 4.773195 2.451649 0.000000 19 C 8.953550 6.788731 4.657205 0.000000 20 C 9.392644 7.244861 4.942662 1.395961 0.000000 21 C 8.589588 6.551637 4.274185 2.390174 1.395494 22 C 7.228408 5.261885 3.137371 2.767401 2.427190 23 H 6.755361 4.977109 3.073730 3.851406 3.403629 24 H 9.148575 7.190892 4.933723 3.377527 2.148210 25 C 10.863076 8.684148 6.322681 2.528614 1.507872 26 H 11.484683 9.318958 7.028713 2.704293 2.160321 27 H 11.135402 8.865468 6.443718 3.035153 2.157849 28 H 11.266474 9.175214 6.824166 3.395981 2.160038 29 H 9.752071 7.571967 5.516369 1.084885 2.148724 30 H 7.554588 5.516253 3.945217 2.144935 3.404000 21 22 23 24 25 21 C 0.000000 22 C 1.390244 0.000000 23 H 2.145158 1.084052 0.000000 24 H 1.084828 2.141337 2.458209 0.000000 25 C 2.529331 3.812209 4.673644 2.731588 0.000000 26 H 3.382104 4.551710 5.485126 3.700079 1.091674 27 H 3.069947 4.311423 5.136912 3.191850 1.094644 28 H 2.686575 4.060273 4.746145 2.476626 1.091422 29 H 3.377544 3.852213 4.936243 4.280381 2.730189 30 H 3.851842 3.381565 4.281608 4.936616 4.672717 26 27 28 29 30 26 H 0.000000 27 H 1.761174 0.000000 28 H 1.767193 1.761812 0.000000 29 H 2.512263 3.128383 3.724036 0.000000 30 H 4.764280 5.098618 5.500606 2.457657 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2285172 0.1988447 0.1922402 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8481316723 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.24D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.14D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.003267 0.003414 0.002845 Rot= 1.000000 -0.000478 -0.000262 -0.000266 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456551044 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0043 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 0.000626897 -0.001913490 -0.001470022 2 6 -0.000421866 0.003277338 0.001190339 3 6 -0.001284817 -0.002285062 0.002329408 4 6 0.001071631 0.000927082 -0.002041005 5 6 0.000000033 0.000000136 -0.000005406 6 6 -0.000005939 0.000011821 0.000005888 7 6 0.000009531 -0.000014594 -0.000010404 8 6 -0.000013831 0.000004848 0.000016653 9 1 0.000000928 -0.000005300 -0.000006782 10 1 0.000000041 0.000001807 -0.000000080 11 6 -0.000000897 -0.000006352 -0.000002700 12 8 0.000001386 0.000005695 0.000003096 13 6 0.000005042 0.000006598 -0.000005825 14 1 0.000000405 -0.000001506 0.000002029 15 1 0.000001616 -0.000000634 0.000004309 16 1 -0.000001599 -0.000003621 0.000001403 17 1 0.000004496 0.000002041 -0.000002283 18 1 0.000005338 -0.000003497 0.000006082 19 6 0.000005303 -0.000017338 0.000019174 20 6 -0.000008957 -0.000007733 -0.000016238 21 6 0.000012194 0.000006354 0.000003887 22 6 -0.000009157 0.000015509 -0.000021559 23 1 0.000000354 -0.000002303 -0.000003285 24 1 -0.000000524 -0.000000296 -0.000001178 25 6 0.000009990 -0.000011689 0.000028998 26 1 0.000002337 0.000002521 -0.000007947 27 1 -0.000003135 0.000007198 -0.000008230 28 1 -0.000004892 0.000003225 -0.000004992 29 1 -0.000003290 0.000003409 -0.000005420 30 1 0.000001379 -0.000002167 0.000002092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003277338 RMS 0.000641425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002313651 RMS 0.000295714 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 22 out of 31 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= -9.31D-06 DEPred=-8.98D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 2.0492D+00 1.2617D-01 Trust test= 1.04D+00 RLast= 4.21D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00002 0.00137 0.00421 0.01083 0.01602 Eigenvalues --- 0.01630 0.01770 0.01796 0.01881 0.02083 Eigenvalues --- 0.02141 0.02161 0.02190 0.02229 0.02327 Eigenvalues --- 0.02432 0.02486 0.02522 0.02616 0.02660 Eigenvalues --- 0.02718 0.03561 0.06522 0.06762 0.06992 Eigenvalues --- 0.07140 0.12267 0.12591 0.13547 0.14134 Eigenvalues --- 0.14456 0.14881 0.15198 0.15413 0.15831 Eigenvalues --- 0.15909 0.15994 0.16030 0.16075 0.16251 Eigenvalues --- 0.18186 0.19669 0.20202 0.20604 0.20951 Eigenvalues --- 0.22298 0.22524 0.22973 0.23243 0.23854 Eigenvalues --- 0.26101 0.27666 0.30343 0.30882 0.31638 Eigenvalues --- 0.32113 0.32334 0.33531 0.34029 0.34220 Eigenvalues --- 0.34488 0.34537 0.34619 0.35113 0.35357 Eigenvalues --- 0.35394 0.35585 0.35700 0.35767 0.35872 Eigenvalues --- 0.36027 0.36345 0.42103 0.42508 0.43024 Eigenvalues --- 0.43474 0.45376 0.45890 0.46621 0.46892 Eigenvalues --- 0.48006 0.50323 0.892401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.94D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41400 0.41119 0.40799 0.40673 0.40518 D61 A39 A38 A51 A49 1 0.40392 -0.00700 0.00694 -0.00560 0.00485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.73748919D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02354 -0.02354 Iteration 1 RMS(Cart)= 0.00050145 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63984 -0.00000 -0.00001 0.00000 -0.00001 2.63984 R2 2.62626 -0.00000 0.00000 -0.00001 -0.00001 2.62625 R3 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R4 2.81269 0.00001 -0.00001 0.00004 0.00003 2.81273 R5 2.63892 0.00002 -0.00000 0.00006 0.00005 2.63898 R6 2.64028 0.00001 -0.00001 0.00003 0.00003 2.64031 R7 2.64653 -0.00001 -0.00001 0.00002 0.00001 2.64654 R8 2.62523 0.00000 0.00000 -0.00000 0.00000 2.62523 R9 2.04769 -0.00001 -0.00000 -0.00001 -0.00001 2.04767 R10 2.64108 0.00001 -0.00001 0.00001 0.00000 2.64109 R11 2.04564 0.00000 -0.00000 0.00000 0.00000 2.04565 R12 2.64344 0.00002 0.00001 0.00001 0.00002 2.64346 R13 2.82938 0.00001 -0.00000 0.00002 0.00002 2.82940 R14 2.61761 0.00001 -0.00000 0.00001 0.00001 2.61762 R15 2.04560 -0.00000 -0.00000 -0.00000 -0.00000 2.04560 R16 2.04795 0.00001 0.00000 0.00002 0.00002 2.04797 R17 2.29835 -0.00000 -0.00000 -0.00001 -0.00001 2.29834 R18 2.86524 0.00000 0.00000 0.00000 0.00001 2.86525 R19 2.06564 0.00000 0.00000 0.00000 0.00000 2.06565 R20 2.05560 0.00000 -0.00000 0.00001 0.00001 2.05561 R21 2.06567 -0.00000 -0.00000 -0.00001 -0.00001 2.06566 R22 2.63798 0.00002 -0.00000 0.00002 0.00002 2.63800 R23 2.05014 -0.00000 0.00000 -0.00001 -0.00001 2.05013 R24 2.63710 0.00002 0.00001 0.00002 0.00002 2.63713 R25 2.84947 -0.00001 -0.00000 -0.00002 -0.00002 2.84944 R26 2.62718 -0.00001 -0.00000 -0.00002 -0.00002 2.62716 R27 2.05003 0.00000 -0.00000 0.00001 0.00000 2.05003 R28 2.04856 0.00000 -0.00000 0.00000 -0.00000 2.04856 R29 2.06296 -0.00000 -0.00000 -0.00001 -0.00002 2.06295 R30 2.06858 0.00000 -0.00000 0.00001 0.00001 2.06859 R31 2.06249 0.00001 0.00000 0.00002 0.00002 2.06251 A1 2.10800 -0.00001 0.00000 0.00002 0.00002 2.10802 A2 2.08546 0.00000 0.00000 -0.00002 -0.00002 2.08544 A3 2.08972 0.00001 -0.00000 0.00000 -0.00000 2.08972 A4 2.10787 -0.00001 0.00002 -0.00002 -0.00001 2.10786 A5 2.06223 0.00003 0.00000 0.00000 0.00001 2.06224 A6 2.11235 0.00001 -0.00001 0.00002 0.00001 2.11236 A7 2.10588 0.00002 0.00001 0.00008 0.00009 2.10597 A8 2.10984 -0.00001 -0.00001 -0.00007 -0.00008 2.10977 A9 2.06664 0.00003 0.00001 -0.00001 -0.00001 2.06663 A10 2.10808 -0.00002 -0.00000 -0.00002 -0.00002 2.10806 A11 2.08349 0.00001 0.00000 0.00004 0.00004 2.08353 A12 2.09160 0.00000 -0.00000 -0.00003 -0.00003 2.09158 A13 2.10614 0.00000 -0.00000 0.00002 0.00001 2.10616 A14 2.07530 0.00000 0.00001 0.00000 0.00001 2.07530 A15 2.10172 -0.00000 -0.00000 -0.00002 -0.00002 2.10170 A16 2.06977 0.00001 -0.00000 0.00001 0.00001 2.06978 A17 2.14189 -0.00000 0.00000 0.00000 0.00001 2.14190 A18 2.07152 -0.00001 -0.00000 -0.00001 -0.00001 2.07151 A19 2.10641 -0.00001 0.00000 -0.00003 -0.00003 2.10638 A20 2.06598 0.00000 -0.00001 0.00001 0.00000 2.06598 A21 2.11080 0.00000 0.00000 0.00002 0.00002 2.11082 A22 2.10922 -0.00001 -0.00001 0.00003 0.00002 2.10925 A23 2.08148 0.00001 -0.00000 0.00000 0.00000 2.08149 A24 2.09243 0.00000 0.00001 -0.00003 -0.00003 2.09240 A25 2.10617 0.00000 -0.00001 0.00003 0.00002 2.10619 A26 2.07632 0.00000 0.00000 0.00001 0.00001 2.07633 A27 2.10070 -0.00001 0.00000 -0.00004 -0.00003 2.10067 A28 1.93659 -0.00000 0.00000 -0.00003 -0.00002 1.93657 A29 1.89712 0.00000 -0.00000 0.00001 0.00001 1.89712 A30 1.93622 -0.00000 0.00000 0.00001 0.00001 1.93623 A31 1.90957 -0.00000 -0.00000 -0.00003 -0.00003 1.90954 A32 1.87465 0.00000 -0.00000 0.00001 0.00001 1.87466 A33 1.90947 0.00000 0.00000 0.00002 0.00003 1.90949 A34 2.11607 -0.00001 -0.00000 -0.00002 -0.00002 2.11605 A35 2.08151 0.00001 0.00001 0.00005 0.00006 2.08157 A36 2.08560 -0.00000 -0.00001 -0.00003 -0.00003 2.08557 A37 2.05592 0.00001 -0.00000 0.00002 0.00001 2.05593 A38 2.11275 -0.00000 0.00000 0.00001 0.00001 2.11276 A39 2.11432 -0.00000 -0.00000 -0.00002 -0.00002 2.11430 A40 2.11565 0.00000 0.00000 0.00001 0.00001 2.11566 A41 2.08552 -0.00000 -0.00000 -0.00001 -0.00001 2.08551 A42 2.08201 0.00000 -0.00000 0.00000 0.00000 2.08201 A43 2.10839 -0.00002 -0.00000 -0.00002 -0.00002 2.10837 A44 2.08539 0.00001 0.00000 0.00002 0.00002 2.08541 A45 2.08929 0.00001 0.00000 -0.00001 -0.00000 2.08929 A46 1.94440 0.00000 0.00001 0.00003 0.00004 1.94443 A47 1.93776 0.00001 -0.00000 0.00007 0.00006 1.93782 A48 1.94427 0.00000 -0.00000 -0.00000 -0.00001 1.94426 A49 1.87318 0.00000 0.00001 0.00005 0.00006 1.87324 A50 1.88656 -0.00001 0.00000 -0.00006 -0.00006 1.88650 A51 1.87448 -0.00001 -0.00001 -0.00009 -0.00010 1.87439 D1 3.11293 0.00047 0.00016 0.00018 0.00034 3.11328 D2 0.01217 -0.00040 -0.00012 0.00016 0.00004 0.01222 D3 -0.02686 0.00053 0.00018 0.00009 0.00027 -0.02660 D4 -3.12762 -0.00035 -0.00010 0.00007 -0.00003 -3.12766 D5 -0.00485 0.00017 0.00005 -0.00009 -0.00004 -0.00489 D6 3.13998 0.00012 0.00003 -0.00006 -0.00003 3.13994 D7 3.13494 0.00012 0.00003 0.00000 0.00003 3.13498 D8 -0.00342 0.00006 0.00002 0.00003 0.00004 -0.00338 D9 -1.88495 -0.00231 -0.00000 0.00000 -0.00000 -1.88496 D10 1.21248 -0.00142 0.00028 -0.00009 0.00019 1.21267 D11 1.21463 -0.00141 0.00029 0.00002 0.00031 1.21493 D12 -1.97113 -0.00052 0.00057 -0.00007 0.00050 -1.97063 D13 -0.01629 0.00040 0.00013 -0.00011 0.00002 -0.01627 D14 3.14146 0.00035 0.00008 0.00002 0.00010 3.14156 D15 -3.11694 -0.00047 -0.00015 -0.00013 -0.00028 -3.11722 D16 0.04081 -0.00053 -0.00020 -0.00000 -0.00020 0.04061 D17 3.11353 0.00047 0.00017 0.00021 0.00038 3.11391 D18 -0.02242 0.00053 0.00018 0.00010 0.00028 -0.02215 D19 0.01503 -0.00040 -0.00011 0.00030 0.00019 0.01522 D20 -3.12093 -0.00035 -0.00010 0.00018 0.00009 -3.12084 D21 -3.11423 -0.00047 -0.00018 -0.00019 -0.00037 -3.11460 D22 0.03771 -0.00053 -0.00020 0.00008 -0.00012 0.03759 D23 -0.01583 0.00040 0.00010 -0.00028 -0.00018 -0.01601 D24 3.13611 0.00035 0.00008 -0.00001 0.00007 3.13619 D25 -0.00620 0.00017 0.00005 -0.00016 -0.00011 -0.00631 D26 -3.13957 0.00011 0.00002 -0.00020 -0.00019 -3.13976 D27 3.12973 0.00011 0.00004 -0.00004 -0.00000 3.12972 D28 -0.00364 0.00006 0.00001 -0.00009 -0.00008 -0.00372 D29 -0.00217 0.00007 0.00001 -0.00001 -0.00000 -0.00217 D30 -3.14094 -0.00001 -0.00002 -0.00003 -0.00005 -3.14099 D31 3.13107 0.00013 0.00005 0.00003 0.00008 3.13115 D32 -0.00770 0.00005 0.00002 0.00002 0.00004 -0.00766 D33 0.00138 -0.00007 -0.00002 0.00003 0.00002 0.00140 D34 -3.14143 -0.00013 -0.00003 0.00001 -0.00002 -3.14144 D35 3.14027 0.00001 0.00001 0.00005 0.00006 3.14033 D36 -0.00254 -0.00005 -0.00001 0.00003 0.00002 -0.00251 D37 3.14127 0.00004 -0.00003 0.00001 -0.00002 3.14126 D38 -0.00058 0.00004 -0.00003 0.00002 -0.00001 -0.00059 D39 0.00250 -0.00004 -0.00006 -0.00000 -0.00006 0.00244 D40 -3.13935 -0.00004 -0.00006 0.00000 -0.00006 -3.13940 D41 0.00778 -0.00017 -0.00004 0.00011 0.00007 0.00785 D42 3.13896 -0.00012 -0.00002 -0.00016 -0.00018 3.13878 D43 -3.13257 -0.00011 -0.00002 0.00013 0.00011 -3.13246 D44 -0.00139 -0.00006 -0.00000 -0.00014 -0.00014 -0.00153 D45 1.03972 0.00000 0.00001 0.00008 0.00010 1.03982 D46 3.14028 -0.00000 0.00001 0.00004 0.00005 3.14033 D47 -1.04270 0.00000 0.00002 0.00008 0.00009 -1.04261 D48 -2.10212 0.00000 0.00001 0.00009 0.00010 -2.10202 D49 -0.00157 -0.00000 0.00001 0.00004 0.00005 -0.00151 D50 2.09864 0.00000 0.00001 0.00009 0.00010 2.09874 D51 0.00126 0.00007 0.00001 -0.00003 -0.00002 0.00124 D52 -3.11961 0.00000 -0.00001 0.00008 0.00007 -3.11954 D53 3.13961 0.00012 0.00003 -0.00006 -0.00003 3.13958 D54 0.01874 0.00006 0.00001 0.00005 0.00006 0.01880 D55 -0.00540 -0.00006 -0.00000 0.00008 0.00008 -0.00532 D56 3.13355 -0.00012 -0.00003 0.00004 0.00001 3.13356 D57 3.11545 0.00000 0.00002 -0.00003 -0.00001 3.11544 D58 -0.02878 -0.00006 -0.00001 -0.00007 -0.00008 -0.02887 D59 -0.56914 0.00003 0.00015 0.00025 0.00040 -0.56875 D60 1.51760 0.00004 0.00016 0.00038 0.00054 1.51813 D61 -2.67729 0.00003 0.00014 0.00031 0.00045 -2.67684 D62 2.59387 -0.00004 0.00013 0.00036 0.00049 2.59436 D63 -1.60258 -0.00003 0.00014 0.00049 0.00063 -1.60195 D64 0.48572 -0.00003 0.00012 0.00042 0.00054 0.48626 D65 0.01321 -0.00018 -0.00007 -0.00001 -0.00008 0.01313 D66 3.13861 -0.00012 -0.00003 -0.00014 -0.00017 3.13845 D67 -3.12574 -0.00012 -0.00004 0.00003 -0.00001 -3.12575 D68 -0.00034 -0.00006 0.00001 -0.00010 -0.00009 -0.00043 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002159 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-2.696897D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004471 -0.840895 1.734057 2 6 0 0.078865 -0.109179 1.241694 3 6 0 1.408919 -0.177340 1.906330 4 6 0 1.893575 0.906215 2.643327 5 6 0 3.119992 0.833378 3.291795 6 6 0 3.892812 -0.329312 3.227035 7 6 0 3.403858 -1.418339 2.497823 8 6 0 2.180436 -1.344908 1.852387 9 1 0 1.815280 -2.195543 1.288855 10 1 0 4.005232 -2.317141 2.450115 11 6 0 5.219801 -0.458115 3.908419 12 8 0 5.861427 -1.488163 3.827607 13 6 0 5.754437 0.717431 4.702895 14 1 0 5.069236 0.987421 5.510646 15 1 0 6.719460 0.443850 5.123788 16 1 0 5.872434 1.597991 4.066064 17 1 0 3.465393 1.690367 3.855794 18 1 0 1.300434 1.810463 2.711667 19 6 0 -2.254719 -0.751554 1.133799 20 6 0 -2.469645 0.072804 0.027916 21 6 0 -1.385854 0.805322 -0.458143 22 6 0 -0.134081 0.723658 0.141143 23 1 0 0.691601 1.301302 -0.258538 24 1 0 -1.520210 1.448967 -1.321003 25 6 0 -3.834447 0.188127 -0.602685 26 1 0 -4.388818 -0.749257 -0.527073 27 1 0 -4.431598 0.960881 -0.108197 28 1 0 -3.763972 0.455946 -1.658399 29 1 0 -3.078594 -1.331899 1.535544 30 1 0 -0.866476 -1.484160 2.595584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396941 0.000000 3 C 2.508871 1.488432 0.000000 4 C 3.503974 2.507742 1.397193 0.000000 5 C 4.716029 3.786790 2.422568 1.389214 0.000000 6 C 5.145297 4.305372 2.817283 2.421610 1.397602 7 C 4.511113 3.787788 2.422751 2.775911 2.404413 8 C 3.226711 2.513279 1.400486 2.403213 2.774813 9 H 3.159790 2.714825 2.149313 3.385503 3.858549 10 H 5.271544 4.663876 3.408122 3.858297 3.379030 11 C 6.604236 5.801931 4.313933 3.811251 2.541137 12 O 7.207112 6.482789 5.023384 4.783243 3.632095 13 C 7.544880 6.698904 5.244514 4.379922 2.990811 14 H 7.382092 6.658099 5.267418 4.279362 2.957463 15 H 8.532289 7.711938 6.240173 5.445699 4.057598 16 H 7.660173 6.667604 5.266804 4.281829 2.959741 17 H 5.557764 4.641170 3.393793 2.134381 1.082510 18 H 3.646643 2.708888 2.147487 1.083582 2.145235 19 C 1.389752 2.422788 3.787977 4.715423 6.004704 20 C 2.427446 2.828653 4.316742 5.154865 6.517316 21 C 2.767891 2.423048 3.790397 4.514859 5.862207 22 C 2.396409 1.396487 2.511679 3.225777 4.530743 23 H 3.381730 2.148394 2.718010 3.165700 4.326765 24 H 3.852641 3.398864 4.651919 5.259698 6.571783 25 C 3.811562 4.336374 5.824226 6.622875 7.996720 26 H 4.071230 4.847518 6.313659 7.229141 8.571506 27 H 4.287830 4.828200 6.282157 6.897948 8.282675 28 H 4.561294 4.847402 6.314044 7.121477 8.487393 29 H 2.140672 3.398667 4.648468 5.564063 6.796712 30 H 1.084003 2.148781 2.712982 3.651582 4.663434 6 7 8 9 10 6 C 0.000000 7 C 1.398859 0.000000 8 C 2.419365 1.385186 0.000000 9 H 3.399338 2.142248 1.083737 0.000000 10 H 2.137220 1.082484 2.152301 2.481774 0.000000 11 C 1.497255 2.491879 3.775104 4.633738 2.656653 12 O 2.362005 2.795147 4.179917 4.828762 2.455635 13 C 2.596051 3.866404 5.015189 5.971435 4.164536 14 H 2.886631 4.199794 5.212273 6.208302 4.628076 15 H 3.490758 4.621326 5.874050 6.761958 4.705170 16 H 2.887450 4.201369 5.214583 6.210015 4.628822 17 H 2.158038 3.392924 3.857156 4.940885 4.281061 18 H 3.400686 3.859441 3.386610 4.282236 4.941807 19 C 6.507847 5.858725 4.532002 4.321348 6.585647 20 C 7.132806 6.543850 5.192480 5.009585 7.314569 21 C 6.536991 6.051756 4.762401 4.722759 6.875431 22 C 5.181442 4.760158 3.544617 3.693100 5.631316 23 H 5.005584 4.727612 3.697981 3.985600 5.604470 24 H 7.290250 6.859397 5.618801 5.587424 7.676941 25 C 8.639735 8.036600 6.675057 6.417104 8.778185 26 H 9.102477 8.385909 7.012256 6.624211 9.043340 27 H 9.060032 8.593392 7.271832 7.137104 9.405875 28 H 9.116493 8.494994 7.134752 6.844324 9.215772 29 H 7.243398 6.554054 5.268582 4.975614 7.210252 30 H 4.937937 4.271959 3.139332 3.066826 4.944548 11 12 13 14 15 11 C 0.000000 12 O 1.216229 0.000000 13 C 1.516224 2.375336 0.000000 14 H 2.163187 3.096563 1.093095 0.000000 15 H 2.130643 2.479714 1.087781 1.779990 0.000000 16 H 2.162950 3.095372 1.093098 1.762027 1.779965 17 H 2.774292 3.980557 2.627529 2.409353 3.708176 18 H 4.684026 5.738372 4.999785 4.766084 6.087019 19 C 7.978288 8.583182 8.890610 8.707534 9.893680 20 C 8.629470 9.288757 9.481904 9.366514 10.514049 21 C 8.018592 8.726443 8.810664 8.793623 9.848083 22 C 6.652293 7.377552 7.448776 7.481687 8.477975 23 H 6.400287 7.155752 7.112597 7.248841 8.126484 24 H 8.741371 9.466968 9.473278 9.502908 10.508937 25 C 10.136424 10.791079 10.971601 10.829924 12.010114 26 H 10.586969 11.161395 11.506058 11.354510 12.519967 27 H 10.549704 11.288699 11.267705 11.038023 12.328304 28 H 10.608165 11.248295 11.451400 11.388734 12.486015 29 H 8.675102 9.230489 9.604910 9.357768 10.584452 30 H 6.310235 6.839778 7.288638 7.059673 8.225294 16 17 18 19 20 16 H 0.000000 17 H 2.417974 0.000000 18 H 4.773125 2.451631 0.000000 19 C 8.953724 6.789103 4.657544 0.000000 20 C 9.392716 7.245263 4.943225 1.395971 0.000000 21 C 8.589501 6.551943 4.274827 2.390203 1.395507 22 C 7.228256 5.262069 3.137924 2.767440 2.427198 23 H 6.755090 4.977250 3.074417 3.851444 3.403636 24 H 9.148437 7.191227 4.934485 3.377551 2.148216 25 C 10.863170 8.684608 6.323283 2.528619 1.507860 26 H 11.484763 9.319330 7.029168 2.704234 2.160329 27 H 11.135683 8.866106 6.444348 3.035422 2.157885 28 H 11.266503 9.175720 6.824984 3.395920 2.160033 29 H 9.752368 7.572411 5.516665 1.084882 2.148709 30 H 7.554792 5.516416 3.945062 2.144936 3.403999 21 22 23 24 25 21 C 0.000000 22 C 1.390234 0.000000 23 H 2.145147 1.084051 0.000000 24 H 1.084830 2.141331 2.458200 0.000000 25 C 2.529314 3.812189 4.673618 2.731554 0.000000 26 H 3.382198 4.551789 5.485213 3.700192 1.091666 27 H 3.069726 4.311276 5.136697 3.191442 1.094649 28 H 2.686657 4.060313 4.746196 2.476771 1.091433 29 H 3.377554 3.852250 4.936279 4.280378 2.730168 30 H 3.851848 3.381589 4.281637 4.936624 4.672721 26 27 28 29 30 26 H 0.000000 27 H 1.761209 0.000000 28 H 1.767158 1.761763 0.000000 29 H 2.512081 3.128793 3.723897 0.000000 30 H 4.764238 5.098897 5.500534 2.457709 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2285817 0.1988396 0.1922377 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8425946732 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.24D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.14D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000137 0.000159 0.000133 Rot= 1.000000 -0.000021 -0.000009 -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) = -655.456551072 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0043 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 0.000631298 -0.001918035 -0.001463786 2 6 -0.000419246 0.003277175 0.001181421 3 6 -0.001283744 -0.002275946 0.002330783 4 6 0.001072871 0.000915179 -0.002050968 5 6 0.000002786 -0.000002546 -0.000001428 6 6 -0.000000864 0.000003833 0.000002556 7 6 0.000001707 -0.000002343 -0.000001184 8 6 -0.000002421 0.000003992 0.000000495 9 1 -0.000001139 -0.000000770 0.000000027 10 1 -0.000000856 0.000000560 0.000000194 11 6 0.000000473 -0.000000109 0.000000384 12 8 -0.000002337 -0.000000517 -0.000001536 13 6 0.000000431 0.000003360 -0.000000120 14 1 0.000000064 0.000000370 0.000000508 15 1 -0.000000368 0.000000069 0.000000165 16 1 -0.000000124 0.000000135 0.000000254 17 1 0.000000763 0.000000332 0.000000542 18 1 0.000001148 -0.000000219 0.000000909 19 6 0.000000882 -0.000001357 0.000003280 20 6 -0.000004467 -0.000000361 -0.000001990 21 6 0.000003605 -0.000000109 0.000000967 22 6 -0.000003109 0.000001540 -0.000003041 23 1 0.000000795 -0.000000930 0.000000905 24 1 -0.000000198 -0.000000815 0.000000182 25 6 0.000004912 -0.000004240 0.000006435 26 1 -0.000000590 0.000000073 -0.000001266 27 1 -0.000000233 0.000001024 -0.000001407 28 1 -0.000001427 0.000000892 -0.000001682 29 1 -0.000001318 0.000000746 -0.000001614 30 1 0.000000708 -0.000000983 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003277175 RMS 0.000641069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309001 RMS 0.000295081 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 22 out of 31 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= -2.79D-08 DEPred=-2.70D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.75D-03 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00002 0.00137 0.00421 0.01102 0.01600 Eigenvalues --- 0.01628 0.01787 0.01795 0.01880 0.02084 Eigenvalues --- 0.02139 0.02160 0.02184 0.02229 0.02327 Eigenvalues --- 0.02447 0.02498 0.02519 0.02622 0.02666 Eigenvalues --- 0.02725 0.03561 0.06528 0.06747 0.06890 Eigenvalues --- 0.07137 0.12270 0.12599 0.13485 0.14136 Eigenvalues --- 0.14450 0.14867 0.15157 0.15304 0.15804 Eigenvalues --- 0.15871 0.15986 0.16003 0.16046 0.16143 Eigenvalues --- 0.17921 0.19610 0.20031 0.20347 0.20948 Eigenvalues --- 0.22310 0.22522 0.22968 0.23260 0.23805 Eigenvalues --- 0.26120 0.27710 0.30420 0.30872 0.31667 Eigenvalues --- 0.31892 0.32339 0.33547 0.34027 0.34216 Eigenvalues --- 0.34491 0.34507 0.34609 0.35126 0.35366 Eigenvalues --- 0.35390 0.35585 0.35683 0.35728 0.35867 Eigenvalues --- 0.36031 0.36346 0.42103 0.42504 0.43024 Eigenvalues --- 0.43515 0.45365 0.45679 0.46156 0.47384 Eigenvalues --- 0.48025 0.50307 0.892321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.94D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41403 0.41120 0.40799 0.40673 0.40516 D61 A39 A38 A51 A49 1 0.40391 -0.00700 0.00693 -0.00562 0.00486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.38650876D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21119 -0.21372 0.00253 Iteration 1 RMS(Cart)= 0.00011165 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63984 -0.00001 -0.00000 -0.00000 -0.00000 2.63983 R2 2.62625 -0.00000 -0.00000 0.00000 0.00000 2.62625 R3 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R4 2.81273 -0.00000 0.00001 -0.00001 -0.00001 2.81272 R5 2.63898 -0.00001 0.00001 -0.00000 0.00001 2.63899 R6 2.64031 -0.00000 0.00001 -0.00000 0.00000 2.64032 R7 2.64654 -0.00001 0.00000 -0.00001 -0.00000 2.64653 R8 2.62523 0.00000 0.00000 0.00000 0.00000 2.62524 R9 2.04767 -0.00000 -0.00000 0.00000 -0.00000 2.04767 R10 2.64109 0.00000 0.00000 -0.00001 -0.00001 2.64107 R11 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R12 2.64346 0.00001 0.00000 0.00000 0.00001 2.64347 R13 2.82940 -0.00000 0.00001 -0.00001 -0.00000 2.82940 R14 2.61762 0.00000 0.00000 -0.00000 0.00000 2.61762 R15 2.04560 -0.00000 -0.00000 -0.00000 -0.00000 2.04560 R16 2.04797 0.00000 0.00000 -0.00000 0.00000 2.04797 R17 2.29834 -0.00000 -0.00000 0.00000 -0.00000 2.29834 R18 2.86525 0.00000 0.00000 0.00001 0.00001 2.86526 R19 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R20 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R21 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06565 R22 2.63800 0.00001 0.00000 -0.00001 -0.00000 2.63800 R23 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R24 2.63713 0.00001 0.00000 0.00000 0.00001 2.63713 R25 2.84944 -0.00000 -0.00000 -0.00001 -0.00001 2.84943 R26 2.62716 -0.00000 -0.00000 -0.00001 -0.00001 2.62715 R27 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R28 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R29 2.06295 -0.00000 -0.00000 0.00000 -0.00000 2.06295 R30 2.06859 0.00000 0.00000 -0.00000 0.00000 2.06859 R31 2.06251 0.00000 0.00000 0.00000 0.00001 2.06252 A1 2.10802 -0.00001 0.00000 0.00000 0.00001 2.10803 A2 2.08544 0.00001 -0.00000 0.00000 -0.00000 2.08544 A3 2.08972 0.00001 0.00000 -0.00000 -0.00000 2.08972 A4 2.10786 -0.00000 -0.00000 0.00000 0.00000 2.10786 A5 2.06224 0.00003 0.00000 -0.00000 -0.00000 2.06223 A6 2.11236 0.00000 0.00000 -0.00000 0.00000 2.11237 A7 2.10597 0.00001 0.00002 0.00001 0.00003 2.10600 A8 2.10977 -0.00000 -0.00002 -0.00001 -0.00002 2.10974 A9 2.06663 0.00003 -0.00000 -0.00000 -0.00001 2.06663 A10 2.10806 -0.00001 -0.00000 0.00000 0.00000 2.10807 A11 2.08353 0.00001 0.00001 0.00000 0.00001 2.08354 A12 2.09158 0.00001 -0.00001 -0.00000 -0.00001 2.09157 A13 2.10616 -0.00000 0.00000 -0.00000 0.00000 2.10616 A14 2.07530 0.00000 0.00000 0.00000 0.00000 2.07531 A15 2.10170 0.00000 -0.00000 -0.00000 -0.00001 2.10169 A16 2.06978 0.00001 0.00000 -0.00000 0.00000 2.06978 A17 2.14190 -0.00000 0.00000 -0.00000 -0.00000 2.14190 A18 2.07151 -0.00000 -0.00000 0.00000 -0.00000 2.07151 A19 2.10638 -0.00000 -0.00001 0.00000 -0.00000 2.10638 A20 2.06598 0.00000 0.00000 0.00000 0.00000 2.06599 A21 2.11082 0.00000 0.00000 -0.00000 0.00000 2.11082 A22 2.10925 -0.00001 0.00001 0.00000 0.00001 2.10925 A23 2.08149 0.00001 0.00000 -0.00001 -0.00001 2.08148 A24 2.09240 0.00001 -0.00001 0.00001 0.00000 2.09241 A25 2.10619 -0.00000 0.00001 -0.00002 -0.00001 2.10618 A26 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A27 2.10067 0.00000 -0.00001 0.00002 0.00001 2.10068 A28 1.93657 0.00000 -0.00001 0.00000 -0.00000 1.93657 A29 1.89712 -0.00000 0.00000 -0.00001 -0.00000 1.89712 A30 1.93623 0.00000 0.00000 0.00000 0.00001 1.93624 A31 1.90954 -0.00000 -0.00001 -0.00000 -0.00001 1.90953 A32 1.87466 -0.00000 0.00000 -0.00000 0.00000 1.87466 A33 1.90949 0.00000 0.00001 -0.00000 0.00001 1.90950 A34 2.11605 -0.00000 -0.00001 0.00000 -0.00000 2.11604 A35 2.08157 0.00000 0.00001 0.00001 0.00002 2.08159 A36 2.08557 -0.00000 -0.00001 -0.00001 -0.00002 2.08555 A37 2.05593 0.00000 0.00000 -0.00000 0.00000 2.05593 A38 2.11276 -0.00000 0.00000 0.00000 0.00000 2.11277 A39 2.11430 -0.00000 -0.00001 0.00000 -0.00000 2.11430 A40 2.11566 0.00000 0.00000 0.00000 0.00000 2.11567 A41 2.08551 -0.00000 -0.00000 -0.00000 -0.00000 2.08551 A42 2.08201 0.00000 0.00000 -0.00000 0.00000 2.08201 A43 2.10837 -0.00001 -0.00000 0.00000 -0.00000 2.10837 A44 2.08541 0.00001 0.00000 -0.00002 -0.00001 2.08540 A45 2.08929 0.00001 -0.00000 0.00001 0.00001 2.08930 A46 1.94443 0.00000 0.00001 0.00001 0.00002 1.94445 A47 1.93782 0.00000 0.00001 -0.00001 0.00000 1.93782 A48 1.94426 0.00000 -0.00000 0.00001 0.00001 1.94427 A49 1.87324 -0.00000 0.00001 -0.00000 0.00001 1.87325 A50 1.88650 -0.00000 -0.00001 0.00000 -0.00001 1.88650 A51 1.87439 -0.00000 -0.00002 -0.00001 -0.00003 1.87436 D1 3.11328 0.00047 0.00006 -0.00005 0.00000 3.11328 D2 0.01222 -0.00040 0.00002 -0.00004 -0.00002 0.01220 D3 -0.02660 0.00052 0.00004 -0.00004 -0.00000 -0.02660 D4 -3.12766 -0.00035 0.00000 -0.00003 -0.00002 -3.12768 D5 -0.00489 0.00017 -0.00001 0.00003 0.00002 -0.00487 D6 3.13994 0.00012 -0.00001 0.00002 0.00001 3.13995 D7 3.13498 0.00012 0.00000 0.00002 0.00002 3.13500 D8 -0.00338 0.00006 0.00001 0.00001 0.00001 -0.00336 D9 -1.88496 -0.00231 -0.00000 0.00000 -0.00000 -1.88496 D10 1.21267 -0.00142 0.00001 -0.00003 -0.00002 1.21265 D11 1.21493 -0.00141 0.00003 -0.00002 0.00002 1.21495 D12 -1.97063 -0.00052 0.00004 -0.00004 0.00000 -1.97062 D13 -0.01627 0.00040 -0.00001 0.00001 0.00000 -0.01627 D14 3.14156 0.00035 0.00001 0.00000 0.00001 3.14158 D15 -3.11722 -0.00047 -0.00004 0.00003 -0.00002 -3.11724 D16 0.04061 -0.00053 -0.00002 0.00001 -0.00001 0.04061 D17 3.11391 0.00047 0.00006 -0.00006 0.00001 3.11392 D18 -0.02215 0.00052 0.00004 -0.00004 -0.00000 -0.02215 D19 0.01522 -0.00040 0.00005 -0.00003 0.00002 0.01524 D20 -3.12084 -0.00035 0.00003 -0.00001 0.00001 -3.12082 D21 -3.11460 -0.00047 -0.00006 0.00006 0.00001 -3.11460 D22 0.03759 -0.00052 -0.00000 -0.00000 -0.00001 0.03758 D23 -0.01601 0.00041 -0.00005 0.00004 -0.00001 -0.01601 D24 3.13619 0.00035 0.00001 -0.00003 -0.00002 3.13616 D25 -0.00631 0.00017 -0.00003 0.00000 -0.00003 -0.00634 D26 -3.13976 0.00012 -0.00004 0.00004 -0.00000 -3.13976 D27 3.12972 0.00011 -0.00000 -0.00001 -0.00002 3.12971 D28 -0.00372 0.00006 -0.00002 0.00002 0.00000 -0.00372 D29 -0.00217 0.00007 -0.00000 0.00002 0.00002 -0.00215 D30 -3.14099 -0.00001 -0.00001 0.00002 0.00001 -3.14098 D31 3.13115 0.00013 0.00001 -0.00002 -0.00000 3.13115 D32 -0.00766 0.00005 0.00001 -0.00002 -0.00001 -0.00767 D33 0.00140 -0.00007 0.00001 -0.00001 -0.00000 0.00140 D34 -3.14144 -0.00013 -0.00000 0.00001 0.00001 -3.14144 D35 3.14033 0.00001 0.00001 -0.00001 0.00000 3.14033 D36 -0.00251 -0.00005 0.00001 0.00001 0.00001 -0.00250 D37 3.14126 0.00004 -0.00000 -0.00003 -0.00003 3.14123 D38 -0.00059 0.00004 0.00000 -0.00003 -0.00003 -0.00061 D39 0.00244 -0.00004 -0.00001 -0.00003 -0.00003 0.00241 D40 -3.13940 -0.00004 -0.00001 -0.00003 -0.00003 -3.13943 D41 0.00785 -0.00017 0.00002 -0.00002 -0.00000 0.00785 D42 3.13878 -0.00012 -0.00004 0.00005 0.00001 3.13880 D43 -3.13246 -0.00011 0.00003 -0.00004 -0.00001 -3.13247 D44 -0.00153 -0.00006 -0.00003 0.00003 0.00000 -0.00153 D45 1.03982 0.00000 0.00002 0.00002 0.00004 1.03986 D46 3.14033 -0.00000 0.00001 0.00001 0.00002 3.14035 D47 -1.04261 0.00000 0.00002 0.00001 0.00003 -1.04257 D48 -2.10202 0.00000 0.00002 0.00001 0.00004 -2.10199 D49 -0.00151 -0.00000 0.00001 0.00001 0.00002 -0.00149 D50 2.09874 -0.00000 0.00002 0.00001 0.00003 2.09877 D51 0.00124 0.00007 -0.00001 0.00000 -0.00000 0.00123 D52 -3.11954 -0.00000 0.00002 -0.00001 0.00001 -3.11953 D53 3.13958 0.00012 -0.00001 0.00002 0.00001 3.13959 D54 0.01880 0.00006 0.00001 0.00000 0.00002 0.01882 D55 -0.00532 -0.00007 0.00002 -0.00003 -0.00001 -0.00533 D56 3.13356 -0.00012 0.00000 -0.00001 -0.00001 3.13355 D57 3.11544 0.00000 -0.00000 -0.00001 -0.00002 3.11542 D58 -0.02887 -0.00006 -0.00002 -0.00000 -0.00002 -0.02888 D59 -0.56875 0.00003 0.00007 0.00032 0.00039 -0.56836 D60 1.51813 0.00004 0.00010 0.00032 0.00041 1.51855 D61 -2.67684 0.00003 0.00008 0.00030 0.00038 -2.67646 D62 2.59436 -0.00003 0.00009 0.00031 0.00040 2.59476 D63 -1.60195 -0.00003 0.00012 0.00031 0.00042 -1.60152 D64 0.48626 -0.00004 0.00010 0.00029 0.00039 0.48666 D65 0.01313 -0.00017 -0.00001 0.00002 0.00001 0.01314 D66 3.13845 -0.00012 -0.00003 0.00003 0.00000 3.13845 D67 -3.12575 -0.00012 0.00000 0.00001 0.00001 -3.12574 D68 -0.00043 -0.00006 -0.00002 0.00002 -0.00000 -0.00044 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-7.625412D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4884 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3965 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4005 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3976 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3989 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4973 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3852 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2162 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.396 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5079 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3902 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0841 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0917 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0946 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.7808 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.4871 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.732 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7715 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.1574 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.0295 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6634 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.8807 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.4094 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7832 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3776 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.8384 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6739 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.9061 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4183 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.5895 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7217 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.6887 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6869 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3722 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9409 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8509 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2603 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.886 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6758 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9649 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3594 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9571 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6972 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.938 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4085 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.41 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.4059 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2405 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2651 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4942 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7962 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.0524 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1404 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2185 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.491 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2902 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.8005 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.4854 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.7075 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4078 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0287 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.3981 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3288 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.0888 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3944 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 178.3775 -DE/DX = 0.0005 ! ! D2 D(19,1,2,22) 0.6999 -DE/DX = -0.0004 ! ! D3 D(30,1,2,3) -1.5238 -DE/DX = 0.0005 ! ! D4 D(30,1,2,22) -179.2015 -DE/DX = -0.0003 ! ! D5 D(2,1,19,20) -0.2802 -DE/DX = 0.0002 ! ! D6 D(2,1,19,29) 179.9055 -DE/DX = 0.0001 ! ! D7 D(30,1,19,20) 179.6209 -DE/DX = 0.0001 ! ! D8 D(30,1,19,29) -0.1934 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -108.0 -DE/DX = -0.0023 ! ! D10 D(1,2,3,8) 69.4809 -DE/DX = -0.0014 ! ! D11 D(22,2,3,4) 69.6106 -DE/DX = -0.0014 ! ! D12 D(22,2,3,8) -112.9085 -DE/DX = -0.0005 ! ! D13 D(1,2,22,21) -0.9321 -DE/DX = 0.0004 ! ! D14 D(1,2,22,23) 179.9983 -DE/DX = 0.0003 ! ! D15 D(3,2,22,21) -178.6035 -DE/DX = -0.0005 ! ! D16 D(3,2,22,23) 2.3269 -DE/DX = -0.0005 ! ! D17 D(2,3,4,5) 178.4141 -DE/DX = 0.0005 ! ! D18 D(2,3,4,18) -1.2688 -DE/DX = 0.0005 ! ! D19 D(8,3,4,5) 0.8721 -DE/DX = -0.0004 ! ! D20 D(8,3,4,18) -178.8109 -DE/DX = -0.0003 ! ! D21 D(2,3,8,7) -178.4536 -DE/DX = -0.0005 ! ! D22 D(2,3,8,9) 2.1537 -DE/DX = -0.0005 ! ! D23 D(4,3,8,7) -0.9171 -DE/DX = 0.0004 ! ! D24 D(4,3,8,9) 179.6902 -DE/DX = 0.0003 ! ! D25 D(3,4,5,6) -0.3615 -DE/DX = 0.0002 ! ! D26 D(3,4,5,17) -179.8949 -DE/DX = 0.0001 ! ! D27 D(18,4,5,6) 179.32 -DE/DX = 0.0001 ! ! D28 D(18,4,5,17) -0.2134 -DE/DX = 0.0001 ! ! D29 D(4,5,6,7) -0.1244 -DE/DX = 0.0001 ! ! D30 D(4,5,6,11) -179.9654 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.4019 -DE/DX = 0.0001 ! ! D32 D(17,5,6,11) -0.4391 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.0802 -DE/DX = -0.0001 ! ! D34 D(5,6,7,10) -179.9915 -DE/DX = -0.0001 ! ! D35 D(11,6,7,8) 179.9276 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.144 -DE/DX = -0.0001 ! ! D37 D(5,6,11,12) 179.9808 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0336 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.14 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.8744 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.45 -DE/DX = -0.0002 ! ! D42 D(6,7,8,9) 179.839 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) -179.4765 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) -0.0875 -DE/DX = -0.0001 ! ! D45 D(6,11,13,14) 59.5774 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9277 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.7369 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.4369 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0866 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.2487 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.0709 -DE/DX = 0.0001 ! ! D52 D(1,19,20,25) -178.7365 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) 179.8848 -DE/DX = 0.0001 ! ! D54 D(29,19,20,25) 1.0773 -DE/DX = 0.0001 ! ! D55 D(19,20,21,22) -0.3046 -DE/DX = -0.0001 ! ! D56 D(19,20,21,24) 179.5398 -DE/DX = -0.0001 ! ! D57 D(25,20,21,22) 178.5017 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.6539 -DE/DX = -0.0001 ! ! D59 D(19,20,25,26) -32.5867 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 86.9826 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -153.3717 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 148.6459 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -91.7848 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 27.8609 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.7524 -DE/DX = -0.0002 ! ! D66 D(20,21,22,23) 179.8199 -DE/DX = -0.0001 ! ! D67 D(24,21,22,2) -179.0924 -DE/DX = -0.0001 ! ! D68 D(24,21,22,23) -0.0249 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03708765 RMS(Int)= 0.01316885 Iteration 2 RMS(Cart)= 0.00172294 RMS(Int)= 0.01315377 Iteration 3 RMS(Cart)= 0.00001733 RMS(Int)= 0.01315376 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.01315376 Iteration 1 RMS(Cart)= 0.02278897 RMS(Int)= 0.00778118 Iteration 2 RMS(Cart)= 0.01342068 RMS(Int)= 0.00866857 Iteration 3 RMS(Cart)= 0.00791419 RMS(Int)= 0.00987696 Iteration 4 RMS(Cart)= 0.00467100 RMS(Int)= 0.01075294 Iteration 5 RMS(Cart)= 0.00275831 RMS(Int)= 0.01131346 Iteration 6 RMS(Cart)= 0.00162936 RMS(Int)= 0.01165739 Iteration 7 RMS(Cart)= 0.00096266 RMS(Int)= 0.01186466 Iteration 8 RMS(Cart)= 0.00056882 RMS(Int)= 0.01198848 Iteration 9 RMS(Cart)= 0.00033614 RMS(Int)= 0.01206210 Iteration 10 RMS(Cart)= 0.00019864 RMS(Int)= 0.01210576 Iteration 11 RMS(Cart)= 0.00011739 RMS(Int)= 0.01213162 Iteration 12 RMS(Cart)= 0.00006937 RMS(Int)= 0.01214692 Iteration 13 RMS(Cart)= 0.00004100 RMS(Int)= 0.01215596 Iteration 14 RMS(Cart)= 0.00002423 RMS(Int)= 0.01216131 Iteration 15 RMS(Cart)= 0.00001432 RMS(Int)= 0.01216447 Iteration 16 RMS(Cart)= 0.00000846 RMS(Int)= 0.01216634 Iteration 17 RMS(Cart)= 0.00000500 RMS(Int)= 0.01216745 Iteration 18 RMS(Cart)= 0.00000296 RMS(Int)= 0.01216810 Iteration 19 RMS(Cart)= 0.00000175 RMS(Int)= 0.01216849 Iteration 20 RMS(Cart)= 0.00000103 RMS(Int)= 0.01216872 Iteration 21 RMS(Cart)= 0.00000061 RMS(Int)= 0.01216885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982038 -0.780684 1.755155 2 6 0 0.115926 -0.144669 1.167963 3 6 0 1.454391 -0.181887 1.818085 4 6 0 1.881038 0.871832 2.632020 5 6 0 3.093272 0.806863 3.307496 6 6 0 3.904050 -0.326635 3.209437 7 6 0 3.463317 -1.397223 2.425127 8 6 0 2.253765 -1.330824 1.753257 9 1 0 1.922647 -2.171844 1.155130 10 1 0 4.088477 -2.278574 2.359762 11 6 0 5.217359 -0.446821 3.918403 12 8 0 5.891318 -1.453478 3.809547 13 6 0 5.697088 0.707824 4.776470 14 1 0 4.984581 0.922172 5.577466 15 1 0 6.659377 0.444014 5.209707 16 1 0 5.804185 1.618660 4.181474 17 1 0 3.395248 1.645180 3.922557 18 1 0 1.254292 1.749875 2.735228 19 6 0 -2.250083 -0.678699 1.195490 20 6 0 -2.474773 0.079616 0.045704 21 6 0 -1.383429 0.738293 -0.521672 22 6 0 -0.113957 0.643257 0.037220 23 1 0 0.714698 1.171551 -0.420961 24 1 0 -1.526564 1.338095 -1.414345 25 6 0 -3.857225 0.210682 -0.542074 26 1 0 -4.444246 -0.696915 -0.386690 27 1 0 -4.404911 1.036935 -0.077149 28 1 0 -3.816579 0.408559 -1.614907 29 1 0 -3.081185 -1.192938 1.667332 30 1 0 -0.839732 -1.363898 2.658016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398154 0.000000 3 C 2.509722 1.488467 0.000000 4 C 3.420074 2.508458 1.398157 0.000000 5 C 4.640928 3.787823 2.425263 1.389244 0.000000 6 C 5.118100 4.307042 2.820929 2.421221 1.397066 7 C 4.537638 3.788718 2.425144 2.773991 2.402812 8 C 3.282236 2.513939 1.401163 2.400593 2.773110 9 H 3.276057 2.715482 2.149116 3.383327 3.856908 10 H 5.321592 4.664236 3.409973 3.856419 3.377655 11 C 6.574467 5.803519 4.317575 3.811124 2.540999 12 O 7.205289 6.484296 5.026846 4.782884 3.631839 13 C 7.480289 6.700555 5.248248 4.380388 2.991246 14 H 7.287682 6.654748 5.273911 4.279038 2.956875 15 H 8.474965 7.713559 6.243935 5.446101 4.057976 16 H 7.595834 6.674344 5.267664 4.283648 2.961740 17 H 5.453721 4.641692 3.396160 2.134569 1.082712 18 H 3.516453 2.709520 2.147765 1.083707 2.144436 19 C 1.389808 2.425685 3.789140 4.640467 5.934552 20 C 2.427056 2.832224 4.318339 5.127351 6.493943 21 C 2.766288 2.425397 3.791361 4.540964 5.891356 22 C 2.394258 1.397230 2.512381 3.281042 4.583425 23 H 3.380180 2.148405 2.718873 3.281902 4.437567 24 H 3.851165 3.400688 4.652424 5.310577 6.627282 25 C 3.811400 4.340096 5.825610 6.590877 7.967686 26 H 4.072027 4.849442 6.318244 7.182117 8.527751 27 H 4.286857 4.835748 6.277648 6.846898 8.229915 28 H 4.561386 4.849228 6.318005 7.121366 8.493217 29 H 2.141048 3.401434 4.649344 5.460545 6.694270 30 H 1.084227 2.149433 2.713971 3.521613 4.539003 6 7 8 9 10 6 C 0.000000 7 C 1.398409 0.000000 8 C 2.419153 1.385220 0.000000 9 H 3.398667 2.141634 1.083840 0.000000 10 H 2.136826 1.082532 2.152265 2.480595 0.000000 11 C 1.497283 2.491947 3.775210 4.633197 2.656888 12 O 2.362020 2.795527 4.180331 4.828285 2.456195 13 C 2.596282 3.866493 5.015215 5.971013 4.164934 14 H 2.886976 4.198938 5.211327 6.205275 4.626165 15 H 3.490960 4.621562 5.874225 6.761577 4.705762 16 H 2.887826 4.202377 5.215475 6.212328 4.631492 17 H 2.157654 3.391629 3.855574 4.939320 4.280039 18 H 3.399704 3.857483 3.384364 4.280571 4.939835 19 C 6.484851 5.888228 4.584869 4.432018 6.640216 20 C 7.131875 6.565335 5.221509 5.063319 7.347937 21 C 6.558406 6.060941 4.762954 4.712823 6.880836 22 C 5.210377 4.760519 3.528156 3.649968 5.620653 23 H 5.059281 4.717386 3.654837 3.888636 5.569395 24 H 7.324088 6.864578 5.607826 5.551480 7.671562 25 C 8.637126 8.061016 6.707383 6.477951 8.817666 26 H 9.097433 8.421776 7.060068 6.714905 9.102308 27 H 9.038795 8.607876 7.300317 7.200886 9.437625 28 H 9.133614 8.519366 7.156748 6.875339 9.247085 29 H 7.205697 6.591395 5.337423 5.124347 7.284374 30 H 4.887070 4.309475 3.223260 3.246872 5.021238 11 12 13 14 15 11 C 0.000000 12 O 1.216318 0.000000 13 C 1.516451 2.375687 0.000000 14 H 2.163520 3.097002 1.093256 0.000000 15 H 2.130837 2.480088 1.087791 1.780119 0.000000 16 H 2.163280 3.095796 1.093212 1.762283 1.780002 17 H 2.774269 3.980554 2.627978 2.405710 3.708650 18 H 4.683084 5.737389 4.999097 4.762191 6.086317 19 C 7.951775 8.585802 8.826290 8.608419 9.836305 20 C 8.628084 9.300988 9.463303 9.324820 10.499162 21 C 8.042958 8.745585 8.843357 8.819572 9.880386 22 C 6.683919 7.395273 7.498860 7.534402 8.524809 23 H 6.459347 7.182295 7.214745 7.367172 8.220276 24 H 8.780924 9.492465 9.534389 9.563128 10.568210 25 C 10.132929 10.804634 10.946185 10.776480 11.989009 26 H 10.580311 11.180549 11.466393 11.273659 12.486465 27 H 10.523975 11.283656 11.212329 10.961314 12.276843 28 H 10.628322 11.275422 11.465126 11.377805 12.502890 29 H 8.630750 9.228367 9.504615 9.209746 10.493168 30 H 6.254435 6.829427 7.177040 6.904486 8.125042 16 17 18 19 20 16 H 0.000000 17 H 2.422957 0.000000 18 H 4.776020 2.450389 0.000000 19 C 8.891862 6.686335 4.533146 0.000000 20 C 9.381599 7.206812 4.891752 1.395542 0.000000 21 C 8.634607 6.588579 4.311412 2.389058 1.395278 22 C 7.290450 5.330498 3.221173 2.766260 2.427183 23 H 6.876423 5.125995 3.253791 3.850490 3.403355 24 H 9.226689 7.266434 5.012153 3.376711 2.148165 25 C 10.846067 8.636497 6.263979 2.528445 1.507924 26 H 11.456891 9.247307 6.943090 2.705175 2.160738 27 H 11.077000 8.786928 6.359586 3.034187 2.158005 28 H 11.296967 9.176229 6.814436 3.396228 2.160156 29 H 9.652761 7.421936 5.347608 1.085268 2.148676 30 H 7.440310 5.346838 3.753196 2.144195 3.403127 21 22 23 24 25 21 C 0.000000 22 C 1.390307 0.000000 23 H 2.144760 1.084294 0.000000 24 H 1.084950 2.141332 2.457194 0.000000 25 C 2.529517 3.812448 4.673374 2.732014 0.000000 26 H 3.383289 4.552710 5.486989 3.702731 1.092003 27 H 3.068573 4.310494 5.132906 3.188052 1.094901 28 H 2.687769 4.061283 4.747645 2.479603 1.091686 29 H 3.376946 3.851405 4.935636 4.280153 2.730176 30 H 3.850354 3.379940 4.280755 4.935244 4.671739 26 27 28 29 30 26 H 0.000000 27 H 1.761703 0.000000 28 H 1.767642 1.762297 0.000000 29 H 2.514554 3.125348 3.725411 0.000000 30 H 4.765252 5.094667 5.501008 2.456582 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2185435 0.1980617 0.1931195 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.6638550544 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.21D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 9.13D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.014077 0.000192 -0.023461 Rot= 0.999999 -0.000719 -0.000199 -0.001028 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) = -655.455007013 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0043 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 0.002015960 -0.003645416 -0.001652419 2 6 -0.003562410 0.010381136 0.001818798 3 6 -0.001551385 -0.007519255 0.008665231 4 6 0.000832569 0.002113124 -0.004001405 5 6 -0.000116871 0.000173754 0.000124014 6 6 0.000016248 -0.000147398 -0.000030302 7 6 0.000233673 -0.000190540 -0.000060698 8 6 0.000676260 0.001175281 -0.002860477 9 1 0.000058041 0.000010066 -0.000035480 10 1 -0.000104741 -0.000048709 0.000095795 11 6 0.000231874 -0.000114101 0.000085116 12 8 -0.000132748 0.000220248 0.000014509 13 6 -0.000067351 -0.000020601 -0.000035627 14 1 0.000067031 -0.000019572 -0.000077194 15 1 -0.000012024 -0.000008229 0.000001239 16 1 -0.000034474 -0.000066505 0.000025930 17 1 -0.000122251 -0.000070750 -0.000084712 18 1 0.000139171 0.000097682 -0.000265707 19 6 0.000001284 -0.000012736 0.000162370 20 6 -0.000021689 0.000137608 -0.000130171 21 6 -0.000093408 0.000070666 -0.000133516 22 6 0.001290329 -0.002427284 -0.001397155 23 1 -0.000093003 -0.000082383 -0.000027179 24 1 -0.000005580 0.000065250 0.000133845 25 6 -0.000146200 -0.000017471 -0.000074297 26 1 0.000134545 0.000186197 -0.000048084 27 1 0.000065242 -0.000120178 -0.000089942 28 1 -0.000039511 -0.000032092 0.000169151 29 1 0.000255649 0.000095579 -0.000054144 30 1 0.000085772 -0.000183374 -0.000237488 ------------------------------------------------------------------- Cartesian Forces: Max 0.010381136 RMS 0.001884216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003695148 RMS 0.000609290 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 23 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00002 0.00137 0.00421 0.01107 0.01600 Eigenvalues --- 0.01628 0.01787 0.01797 0.01880 0.02085 Eigenvalues --- 0.02139 0.02160 0.02186 0.02229 0.02328 Eigenvalues --- 0.02452 0.02499 0.02520 0.02627 0.02677 Eigenvalues --- 0.02727 0.03561 0.06529 0.06748 0.06892 Eigenvalues --- 0.07136 0.12267 0.12597 0.13481 0.14135 Eigenvalues --- 0.14450 0.14866 0.15156 0.15301 0.15803 Eigenvalues --- 0.15869 0.15985 0.16002 0.16046 0.16143 Eigenvalues --- 0.17835 0.19565 0.19990 0.20306 0.20922 Eigenvalues --- 0.22304 0.22503 0.22947 0.23258 0.23773 Eigenvalues --- 0.26115 0.27709 0.30418 0.30874 0.31661 Eigenvalues --- 0.31891 0.32335 0.33536 0.34026 0.34216 Eigenvalues --- 0.34491 0.34505 0.34609 0.35126 0.35365 Eigenvalues --- 0.35390 0.35585 0.35683 0.35729 0.35867 Eigenvalues --- 0.36031 0.36342 0.42103 0.42489 0.43010 Eigenvalues --- 0.43480 0.45358 0.45678 0.46153 0.47379 Eigenvalues --- 0.48024 0.50298 0.892321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10875608D-03 EMin= 1.93684402D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07431718 RMS(Int)= 0.00136952 Iteration 2 RMS(Cart)= 0.00305310 RMS(Int)= 0.00023698 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00023698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023698 Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000994 Iteration 2 RMS(Cart)= 0.00001699 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00001262 Iteration 4 RMS(Cart)= 0.00000596 RMS(Int)= 0.00001374 Iteration 5 RMS(Cart)= 0.00000353 RMS(Int)= 0.00001446 Iteration 6 RMS(Cart)= 0.00000209 RMS(Int)= 0.00001490 Iteration 7 RMS(Cart)= 0.00000124 RMS(Int)= 0.00001516 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64213 -0.00107 0.00000 -0.00367 -0.00356 2.63857 R2 2.62636 -0.00007 0.00000 0.00054 0.00054 2.62690 R3 2.04889 -0.00009 0.00000 -0.00023 -0.00023 2.04866 R4 2.81279 0.00089 0.00000 0.00630 0.00630 2.81910 R5 2.64038 -0.00051 0.00000 -0.00291 -0.00280 2.63758 R6 2.64213 -0.00083 0.00000 -0.00316 -0.00305 2.63908 R7 2.64781 -0.00045 0.00000 -0.00327 -0.00316 2.64465 R8 2.62529 -0.00006 0.00000 0.00089 0.00089 2.62618 R9 2.04791 -0.00003 0.00000 -0.00031 -0.00031 2.04760 R10 2.64007 0.00047 0.00000 0.00006 -0.00004 2.64003 R11 2.04603 -0.00014 0.00000 -0.00027 -0.00027 2.04576 R12 2.64261 0.00022 0.00000 0.00077 0.00066 2.64327 R13 2.82946 0.00005 0.00000 0.00043 0.00043 2.82989 R14 2.61769 0.00006 0.00000 0.00107 0.00107 2.61875 R15 2.04569 -0.00003 0.00000 -0.00027 -0.00027 2.04542 R16 2.04816 -0.00001 0.00000 -0.00007 -0.00007 2.04810 R17 2.29851 -0.00026 0.00000 -0.00047 -0.00047 2.29804 R18 2.86568 -0.00015 0.00000 0.00001 0.00001 2.86568 R19 2.06595 -0.00010 0.00000 -0.00023 -0.00023 2.06573 R20 2.05563 -0.00001 0.00000 -0.00005 -0.00005 2.05558 R21 2.06587 -0.00007 0.00000 -0.00030 -0.00030 2.06557 R22 2.63719 0.00038 0.00000 0.00068 0.00057 2.63776 R23 2.05086 -0.00026 0.00000 -0.00074 -0.00074 2.05012 R24 2.63669 0.00003 0.00000 0.00026 0.00015 2.63684 R25 2.84956 0.00001 0.00000 -0.00073 -0.00073 2.84883 R26 2.62730 -0.00001 0.00000 0.00057 0.00057 2.62787 R27 2.05026 -0.00007 0.00000 -0.00030 -0.00030 2.04996 R28 2.04902 -0.00010 0.00000 -0.00052 -0.00052 2.04850 R29 2.06359 -0.00023 0.00000 -0.00069 -0.00069 2.06289 R30 2.06906 -0.00016 0.00000 -0.00042 -0.00042 2.06865 R31 2.06299 -0.00017 0.00000 -0.00007 -0.00007 2.06291 A1 2.11063 -0.00052 0.00000 -0.00303 -0.00283 2.10780 A2 2.08443 0.00021 0.00000 0.00092 0.00082 2.08525 A3 2.08812 0.00031 0.00000 0.00211 0.00201 2.09013 A4 2.10755 -0.00090 0.00000 0.00101 -0.00030 2.10725 A5 2.05692 0.00103 0.00000 0.00725 0.00642 2.06334 A6 2.11241 0.00013 0.00000 0.00108 -0.00024 2.11217 A7 2.10577 -0.00084 0.00000 0.00236 0.00113 2.10690 A8 2.10983 0.00002 0.00000 -0.00048 -0.00173 2.10811 A9 2.06103 0.00110 0.00000 0.00737 0.00658 2.06761 A10 2.11073 -0.00051 0.00000 -0.00321 -0.00302 2.10770 A11 2.08241 0.00023 0.00000 0.00166 0.00157 2.08398 A12 2.09005 0.00029 0.00000 0.00155 0.00145 2.09150 A13 2.10623 -0.00003 0.00000 -0.00037 -0.00041 2.10583 A14 2.07530 -0.00008 0.00000 0.00052 0.00053 2.07582 A15 2.10158 0.00011 0.00000 -0.00007 -0.00006 2.10152 A16 2.06872 0.00013 0.00000 0.00176 0.00161 2.07033 A17 2.14233 -0.00006 0.00000 -0.00083 -0.00076 2.14157 A18 2.07209 -0.00006 0.00000 -0.00087 -0.00081 2.07128 A19 2.10660 -0.00025 0.00000 -0.00080 -0.00083 2.10577 A20 2.06594 0.00016 0.00000 0.00050 0.00051 2.06645 A21 2.11064 0.00009 0.00000 0.00031 0.00033 2.11097 A22 2.11183 -0.00038 0.00000 -0.00295 -0.00278 2.10905 A23 2.08004 0.00023 0.00000 0.00117 0.00106 2.08110 A24 2.09120 0.00015 0.00000 0.00194 0.00182 2.09303 A25 2.10606 0.00001 0.00000 -0.00094 -0.00094 2.10512 A26 2.07634 -0.00002 0.00000 0.00018 0.00018 2.07652 A27 2.10078 0.00000 0.00000 0.00077 0.00077 2.10154 A28 1.93658 0.00000 0.00000 0.00004 0.00004 1.93662 A29 1.89711 -0.00000 0.00000 -0.00020 -0.00020 1.89691 A30 1.93630 -0.00003 0.00000 0.00010 0.00010 1.93639 A31 1.90952 0.00000 0.00000 -0.00028 -0.00028 1.90925 A32 1.87471 0.00000 0.00000 -0.00004 -0.00004 1.87467 A33 1.90939 0.00003 0.00000 0.00039 0.00039 1.90978 A34 2.11595 0.00006 0.00000 -0.00019 -0.00023 2.11572 A35 2.08158 -0.00012 0.00000 0.00121 0.00122 2.08280 A36 2.08562 0.00006 0.00000 -0.00096 -0.00096 2.08467 A37 2.05513 0.00002 0.00000 0.00097 0.00081 2.05594 A38 2.11296 0.00003 0.00000 -0.00057 -0.00050 2.11245 A39 2.11478 -0.00005 0.00000 -0.00025 -0.00018 2.11460 A40 2.11584 -0.00021 0.00000 0.00004 0.00001 2.11585 A41 2.08560 0.00011 0.00000 -0.00009 -0.00007 2.08553 A42 2.08174 0.00009 0.00000 0.00005 0.00007 2.08181 A43 2.11075 -0.00032 0.00000 -0.00328 -0.00310 2.10765 A44 2.08402 0.00022 0.00000 0.00118 0.00106 2.08508 A45 2.08822 0.00011 0.00000 0.00230 0.00218 2.09040 A46 1.94457 -0.00002 0.00000 0.00087 0.00087 1.94544 A47 1.93764 0.00003 0.00000 0.00041 0.00041 1.93805 A48 1.94409 0.00004 0.00000 0.00068 0.00068 1.94477 A49 1.87327 -0.00000 0.00000 0.00031 0.00031 1.87358 A50 1.88652 -0.00002 0.00000 -0.00071 -0.00071 1.88580 A51 1.87458 -0.00003 0.00000 -0.00169 -0.00169 1.87289 D1 3.07106 0.00119 0.00000 0.04962 0.04971 3.12078 D2 0.04876 -0.00124 0.00000 -0.03838 -0.03849 0.01027 D3 -0.07403 0.00129 0.00000 0.04827 0.04835 -0.02569 D4 -3.09634 -0.00114 0.00000 -0.03973 -0.03986 -3.13620 D5 -0.02066 0.00052 0.00000 0.01602 0.01598 -0.00468 D6 3.12926 0.00035 0.00000 0.00782 0.00779 3.13705 D7 3.12444 0.00042 0.00000 0.01738 0.01735 -3.14139 D8 -0.00882 0.00025 0.00000 0.00918 0.00916 0.00035 D9 -1.67552 -0.00370 0.00000 0.00000 0.00000 -1.67551 D10 1.34093 -0.00100 0.00000 0.08838 0.08828 1.42921 D11 1.34297 -0.00112 0.00000 0.09124 0.09115 1.43412 D12 -1.92377 0.00157 0.00000 0.17962 0.17943 -1.74434 D13 -0.05284 0.00127 0.00000 0.03916 0.03926 -0.01357 D14 3.11016 0.00099 0.00000 0.02835 0.02848 3.13864 D15 -3.07479 -0.00110 0.00000 -0.04910 -0.04920 -3.12399 D16 0.08821 -0.00138 0.00000 -0.05991 -0.05998 0.02822 D17 3.07170 0.00126 0.00000 0.04805 0.04821 3.11991 D18 -0.06950 0.00136 0.00000 0.04704 0.04717 -0.02233 D19 0.05182 -0.00129 0.00000 -0.03737 -0.03748 0.01434 D20 -3.08937 -0.00119 0.00000 -0.03838 -0.03852 -3.12789 D21 -3.07232 -0.00119 0.00000 -0.04726 -0.04729 -3.11961 D22 0.08503 -0.00145 0.00000 -0.05931 -0.05933 0.02570 D23 -0.05274 0.00130 0.00000 0.03857 0.03867 -0.01407 D24 3.10460 0.00104 0.00000 0.02653 0.02664 3.13124 D25 -0.02189 0.00055 0.00000 0.01480 0.01476 -0.00712 D26 3.13288 0.00037 0.00000 0.00807 0.00804 3.14092 D27 3.11931 0.00045 0.00000 0.01581 0.01580 3.13511 D28 -0.00911 0.00027 0.00000 0.00908 0.00908 -0.00004 D29 -0.00851 0.00025 0.00000 0.00783 0.00781 -0.00071 D30 -3.14015 -0.00002 0.00000 -0.00001 -0.00001 -3.14017 D31 3.11971 0.00043 0.00000 0.01466 0.01464 3.13435 D32 -0.01193 0.00016 0.00000 0.00682 0.00682 -0.00511 D33 0.00763 -0.00023 0.00000 -0.00666 -0.00665 0.00098 D34 -3.12997 -0.00034 0.00000 -0.00911 -0.00907 -3.13904 D35 3.13968 0.00002 0.00000 0.00086 0.00085 3.14053 D36 0.00208 -0.00009 0.00000 -0.00159 -0.00157 0.00051 D37 3.13763 0.00014 0.00000 0.00196 0.00195 3.13957 D38 -0.00422 0.00013 0.00000 0.00189 0.00188 -0.00234 D39 0.00601 -0.00012 0.00000 -0.00591 -0.00589 0.00011 D40 -3.13584 -0.00013 0.00000 -0.00598 -0.00596 3.14138 D41 0.02363 -0.00058 0.00000 -0.01714 -0.01709 0.00655 D42 -3.13381 -0.00032 0.00000 -0.00503 -0.00497 -3.13879 D43 -3.12205 -0.00047 0.00000 -0.01463 -0.01460 -3.13665 D44 0.00368 -0.00020 0.00000 -0.00252 -0.00249 0.00120 D45 1.03987 0.00000 0.00000 0.00085 0.00085 1.04071 D46 3.14035 0.00001 0.00000 0.00040 0.00040 3.14075 D47 -1.04268 0.00002 0.00000 0.00081 0.00081 -1.04187 D48 -2.10198 -0.00001 0.00000 0.00078 0.00078 -2.10120 D49 -0.00149 -0.00001 0.00000 0.00033 0.00033 -0.00116 D50 2.09866 0.00001 0.00000 0.00074 0.00074 2.09940 D51 -0.00475 0.00023 0.00000 0.00683 0.00682 0.00206 D52 -3.11942 0.00002 0.00000 0.00072 0.00073 -3.11869 D53 3.12849 0.00041 0.00000 0.01506 0.01502 -3.13967 D54 0.01382 0.00019 0.00000 0.00895 0.00894 0.02276 D55 0.00066 -0.00020 0.00000 -0.00607 -0.00605 -0.00539 D56 -3.13849 -0.00032 0.00000 -0.00964 -0.00960 3.13509 D57 3.11530 0.00002 0.00000 0.00004 0.00004 3.11534 D58 -0.02386 -0.00010 0.00000 -0.00353 -0.00351 -0.02737 D59 -0.57155 0.00010 0.00000 0.00263 0.00262 -0.56893 D60 1.51534 0.00011 0.00000 0.00387 0.00386 1.51920 D61 -2.67963 0.00012 0.00000 0.00247 0.00246 -2.67717 D62 2.59790 -0.00012 0.00000 -0.00371 -0.00369 2.59420 D63 -1.59841 -0.00012 0.00000 -0.00246 -0.00245 -1.60085 D64 0.48982 -0.00011 0.00000 -0.00386 -0.00385 0.48596 D65 0.02896 -0.00059 0.00000 -0.01761 -0.01756 0.01140 D66 -3.13409 -0.00031 0.00000 -0.00679 -0.00675 -3.14084 D67 -3.11507 -0.00047 0.00000 -0.01404 -0.01401 -3.12908 D68 0.00507 -0.00019 0.00000 -0.00323 -0.00321 0.00186 Item Value Threshold Converged? Maximum Force 0.002391 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.265398 0.001800 NO RMS Displacement 0.073395 0.001200 NO Predicted change in Energy=-6.026487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036755 -0.720786 1.821078 2 6 0 0.074127 -0.099409 1.247144 3 6 0 1.410339 -0.165349 1.907192 4 6 0 1.850312 0.871873 2.732374 5 6 0 3.083975 0.799832 3.368138 6 6 0 3.907005 -0.316689 3.201605 7 6 0 3.463059 -1.360169 2.382713 8 6 0 2.232754 -1.286618 1.749199 9 1 0 1.899310 -2.103178 1.119374 10 1 0 4.102531 -2.224529 2.258135 11 6 0 5.243226 -0.443130 3.865734 12 8 0 5.928018 -1.433587 3.695787 13 6 0 5.731345 0.684249 4.754773 14 1 0 5.041023 0.854324 5.585120 15 1 0 6.710481 0.419277 5.147600 16 1 0 5.805566 1.619727 4.194300 17 1 0 3.395960 1.621074 4.000737 18 1 0 1.220001 1.741495 2.875671 19 6 0 -2.287190 -0.639007 1.219339 20 6 0 -2.473139 0.068244 0.030390 21 6 0 -1.360610 0.690017 -0.537677 22 6 0 -0.108165 0.614836 0.061926 23 1 0 0.739997 1.107504 -0.399594 24 1 0 -1.472663 1.241919 -1.464833 25 6 0 -3.836652 0.178777 -0.603078 26 1 0 -4.434566 -0.716622 -0.422993 27 1 0 -4.391794 1.029481 -0.195102 28 1 0 -3.764236 0.325693 -1.682368 29 1 0 -3.133667 -1.134261 1.683192 30 1 0 -0.919285 -1.276673 2.744373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396270 0.000000 3 C 2.510816 1.491802 0.000000 4 C 3.420845 2.510803 1.396542 0.000000 5 C 4.656833 3.790308 2.422188 1.389716 0.000000 6 C 5.148779 4.307910 2.816337 2.421331 1.397044 7 C 4.579582 3.789972 2.422266 2.775829 2.404240 8 C 3.318889 2.514199 1.399490 2.402494 2.774674 9 H 3.320222 2.713431 2.148239 3.384538 3.858476 10 H 5.372572 4.665434 3.407533 3.858121 3.378805 11 C 6.610286 5.804717 4.313244 3.811247 2.540654 12 O 7.247806 6.484129 5.021646 4.782364 3.630992 13 C 7.509186 6.702365 5.244200 4.380379 2.990767 14 H 7.320408 6.663160 5.267709 4.280083 2.957705 15 H 8.507948 7.715167 6.239675 5.446045 4.057445 16 H 7.611015 6.670124 5.266439 4.282587 2.960039 17 H 5.466643 4.645095 3.393660 2.135199 1.082568 18 H 3.502562 2.711836 2.147145 1.083544 2.145612 19 C 1.390095 2.422345 3.790674 4.657354 5.961292 20 C 2.427411 2.827925 4.319531 5.161275 6.523595 21 C 2.767484 2.422240 3.793045 4.586537 5.917921 22 C 2.395993 1.395750 2.513871 3.321594 4.599458 23 H 3.380958 2.147502 2.718598 3.331298 4.448000 24 H 3.852198 3.398019 4.654315 5.366157 6.657026 25 C 3.811189 4.335308 5.826730 6.629266 8.003208 26 H 4.071976 4.847538 6.316373 7.209670 8.555744 27 H 4.287738 4.826895 6.285858 6.896292 8.284717 28 H 4.561622 4.847244 6.316825 7.163198 8.522347 29 H 2.141732 3.398676 4.651554 5.474066 6.725982 30 H 1.084105 2.148142 2.713496 3.505290 4.552696 6 7 8 9 10 6 C 0.000000 7 C 1.398757 0.000000 8 C 2.419373 1.385785 0.000000 9 H 3.399716 2.143221 1.083805 0.000000 10 H 2.137339 1.082388 2.152849 2.483080 0.000000 11 C 1.497512 2.491848 3.775465 4.634655 2.656867 12 O 2.361392 2.793847 4.179209 4.828742 2.454554 13 C 2.596618 3.866709 5.015769 5.972468 4.165000 14 H 2.887631 4.201114 5.213857 6.209675 4.629139 15 H 3.491135 4.621340 5.874458 6.762896 4.705329 16 H 2.887851 4.201068 5.214437 6.210799 4.628970 17 H 2.157476 3.392685 3.857090 4.940877 4.280720 18 H 3.400345 3.859356 3.385864 4.281068 4.941627 19 C 6.511629 5.910911 4.596742 4.436278 6.664946 20 C 7.135195 6.543105 5.189930 5.001926 7.311572 21 C 6.537848 5.999976 4.695652 4.601612 6.793898 22 C 5.181401 4.694713 3.455766 3.540586 5.533108 23 H 5.002689 4.609306 3.546471 3.736275 5.428868 24 H 7.290112 6.777596 5.518479 5.407217 7.547154 25 C 8.642067 8.035488 6.672201 6.409010 8.774568 26 H 9.103816 8.405868 7.035373 6.664789 9.074374 27 H 9.067517 8.605479 7.282119 7.149782 9.421280 28 H 9.116676 8.461725 7.095004 6.769411 9.160634 29 H 7.248798 6.637557 5.368989 5.156312 7.340423 30 H 4.942035 4.398035 3.305423 3.356815 5.133566 11 12 13 14 15 11 C 0.000000 12 O 1.216071 0.000000 13 C 1.516454 2.375997 0.000000 14 H 2.163460 3.096915 1.093136 0.000000 15 H 2.130672 2.480548 1.087764 1.779826 0.000000 16 H 2.163230 3.096166 1.093050 1.762031 1.780094 17 H 2.773365 3.979356 2.626830 2.409234 3.707515 18 H 4.683925 5.737523 5.000102 4.767431 6.087306 19 C 7.984293 8.617064 8.862686 8.659837 9.874679 20 C 8.632129 9.288168 9.487508 9.377397 10.518932 21 C 8.017774 8.692296 8.849062 8.859828 9.876143 22 C 6.650235 7.337335 7.491829 7.554943 8.508599 23 H 6.393478 7.081303 7.187503 7.374261 8.178735 24 H 8.738278 9.410654 9.533741 9.606257 10.552955 25 C 10.139094 10.790215 10.977642 10.842659 12.015413 26 H 10.589034 11.174146 11.494236 11.329258 12.511349 27 H 10.559005 11.300631 11.273793 11.064343 12.336018 28 H 10.606927 11.223164 11.477430 11.429279 12.505076 29 H 8.684094 9.287319 9.556675 9.273892 10.550965 30 H 6.318923 6.914866 7.219267 6.938030 8.177108 16 17 18 19 20 16 H 0.000000 17 H 2.417369 0.000000 18 H 4.772946 2.452564 0.000000 19 C 8.913191 6.718804 4.550891 0.000000 20 C 9.395861 7.254050 4.953249 1.395843 0.000000 21 C 8.637711 6.639957 4.406371 2.389970 1.395358 22 C 7.284129 5.367088 3.309161 2.767648 2.427521 23 H 6.857567 5.165347 3.370417 3.851636 3.404290 24 H 9.227196 7.329372 5.132250 3.377293 2.148059 25 C 10.865705 8.694021 6.333523 2.528004 1.507537 26 H 11.473370 9.292542 6.992686 2.704534 2.160733 27 H 11.117617 8.865899 6.436526 3.035433 2.157791 28 H 11.304462 9.232773 6.900930 3.395911 2.160267 29 H 9.685041 7.456468 5.352234 1.084878 2.148038 30 H 7.464252 5.347591 3.701773 2.145579 3.404256 21 22 23 24 25 21 C 0.000000 22 C 1.390610 0.000000 23 H 2.146139 1.084020 0.000000 24 H 1.084790 2.141514 2.459403 0.000000 25 C 2.529116 3.812347 4.674361 2.731544 0.000000 26 H 3.382453 4.552546 5.486719 3.700565 1.091636 27 H 3.069312 4.311320 5.136456 3.190403 1.094681 28 H 2.687092 4.061160 4.748142 2.477518 1.091648 29 H 3.376978 3.852468 4.936474 4.279629 2.728605 30 H 3.851556 3.381012 4.280426 4.936288 4.672771 26 27 28 29 30 26 H 0.000000 27 H 1.761431 0.000000 28 H 1.766858 1.760995 0.000000 29 H 2.510533 3.129321 3.722374 0.000000 30 H 4.764773 5.100704 5.500668 2.459649 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2305027 0.1974469 0.1933345 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5633697401 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.19D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.55D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.020401 0.022779 0.016305 Rot= 0.999994 -0.002677 -0.001812 -0.001563 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.455646620 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0043 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 0.000294607 -0.001501114 -0.000669312 2 6 -0.000038256 0.003014905 0.001033945 3 6 -0.001389254 -0.002062835 0.001835699 4 6 0.000732876 0.000915607 -0.001358742 5 6 -0.000308538 0.000139499 0.000110795 6 6 0.000163355 -0.000144345 -0.000104240 7 6 -0.000242865 0.000071675 -0.000022693 8 6 0.000457906 -0.000154616 -0.000317450 9 1 0.000115941 0.000044005 -0.000009838 10 1 0.000034988 -0.000032713 -0.000003891 11 6 -0.000107379 0.000024430 -0.000061041 12 8 0.000202229 0.000024160 0.000125986 13 6 -0.000015618 -0.000176118 -0.000005106 14 1 0.000002090 -0.000019901 -0.000036610 15 1 0.000028579 0.000017428 -0.000008416 16 1 0.000006365 0.000001135 -0.000024757 17 1 -0.000048471 0.000017012 -0.000064085 18 1 -0.000037763 -0.000000090 0.000001419 19 6 -0.000006221 0.000006390 -0.000115001 20 6 0.000170973 -0.000018288 0.000105489 21 6 0.000004446 0.000083114 -0.000031564 22 6 0.000166161 -0.000396113 -0.000219445 23 1 -0.000061327 0.000010677 -0.000099770 24 1 -0.000003519 0.000044362 -0.000015376 25 6 -0.000227072 0.000192198 -0.000373301 26 1 0.000028397 -0.000019117 0.000077636 27 1 -0.000002323 -0.000053306 0.000081185 28 1 0.000071492 -0.000059441 0.000089771 29 1 0.000078838 -0.000054220 0.000095752 30 1 -0.000070635 0.000085621 -0.000017041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003014905 RMS 0.000548190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001406527 RMS 0.000203419 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 23 out of 31 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= -6.40D-04 DEPred=-6.03D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 2.0492D+00 8.6787D-01 Trust test= 1.06D+00 RLast= 2.89D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00137 0.00421 0.01021 0.01600 Eigenvalues --- 0.01625 0.01795 0.01795 0.01863 0.02081 Eigenvalues --- 0.02138 0.02160 0.02184 0.02229 0.02327 Eigenvalues --- 0.02448 0.02496 0.02520 0.02614 0.02667 Eigenvalues --- 0.02724 0.03561 0.06522 0.06748 0.06888 Eigenvalues --- 0.07136 0.12274 0.12601 0.13483 0.14136 Eigenvalues --- 0.14449 0.14866 0.15160 0.15305 0.15807 Eigenvalues --- 0.15871 0.15984 0.16001 0.16045 0.16146 Eigenvalues --- 0.17912 0.19689 0.20020 0.20367 0.20950 Eigenvalues --- 0.22306 0.22523 0.22969 0.23261 0.23806 Eigenvalues --- 0.26129 0.27713 0.30420 0.30885 0.31680 Eigenvalues --- 0.31889 0.32361 0.33578 0.34027 0.34216 Eigenvalues --- 0.34491 0.34513 0.34607 0.35126 0.35365 Eigenvalues --- 0.35392 0.35585 0.35683 0.35730 0.35867 Eigenvalues --- 0.36032 0.36348 0.42102 0.42509 0.43024 Eigenvalues --- 0.43544 0.45372 0.45663 0.46161 0.47387 Eigenvalues --- 0.48022 0.50297 0.892371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.40684611D-06 EMin= 1.93684781D-05 Quartic linear search produced a step of 0.18995. Iteration 1 RMS(Cart)= 0.01652714 RMS(Int)= 0.00008975 Iteration 2 RMS(Cart)= 0.00014772 RMS(Int)= 0.00005497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005497 Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000318 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000346 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63857 0.00007 -0.00068 0.00054 -0.00011 2.63846 R2 2.62690 -0.00003 0.00010 0.00004 0.00014 2.62704 R3 2.04866 -0.00007 -0.00004 -0.00014 -0.00018 2.04848 R4 2.81910 -0.00028 0.00120 -0.00193 -0.00073 2.81836 R5 2.63758 0.00011 -0.00053 0.00069 0.00019 2.63777 R6 2.63908 -0.00003 -0.00058 0.00038 -0.00017 2.63891 R7 2.64465 0.00035 -0.00060 0.00114 0.00057 2.64522 R8 2.62618 -0.00010 0.00017 -0.00025 -0.00008 2.62610 R9 2.04760 0.00002 -0.00006 0.00010 0.00004 2.04765 R10 2.64003 0.00036 -0.00001 0.00067 0.00064 2.64067 R11 2.04576 -0.00004 -0.00005 -0.00003 -0.00008 2.04567 R12 2.64327 -0.00003 0.00013 -0.00012 -0.00002 2.64325 R13 2.82989 0.00011 0.00008 0.00007 0.00015 2.83004 R14 2.61875 -0.00019 0.00020 -0.00061 -0.00040 2.61835 R15 2.04542 0.00005 -0.00005 0.00019 0.00014 2.04555 R16 2.04810 -0.00006 -0.00001 -0.00018 -0.00019 2.04790 R17 2.29804 0.00008 -0.00009 0.00018 0.00009 2.29813 R18 2.86568 -0.00017 0.00000 -0.00051 -0.00051 2.86517 R19 2.06573 -0.00003 -0.00004 -0.00004 -0.00008 2.06565 R20 2.05558 0.00002 -0.00001 0.00005 0.00004 2.05561 R21 2.06557 0.00001 -0.00006 0.00010 0.00004 2.06560 R22 2.63776 0.00009 0.00011 -0.00011 -0.00003 2.63773 R23 2.05012 0.00000 -0.00014 0.00016 0.00002 2.05014 R24 2.63684 -0.00000 0.00003 0.00010 0.00010 2.63694 R25 2.84883 0.00017 -0.00014 0.00059 0.00046 2.84929 R26 2.62787 -0.00003 0.00011 -0.00023 -0.00012 2.62775 R27 2.04996 0.00004 -0.00006 0.00015 0.00009 2.05005 R28 2.04850 -0.00000 -0.00010 0.00005 -0.00005 2.04845 R29 2.06289 0.00001 -0.00013 0.00016 0.00003 2.06292 R30 2.06865 -0.00001 -0.00008 0.00008 -0.00000 2.06864 R31 2.06291 -0.00009 -0.00001 -0.00023 -0.00024 2.06267 A1 2.10780 -0.00008 -0.00054 0.00020 -0.00029 2.10751 A2 2.08525 0.00009 0.00016 0.00038 0.00051 2.08576 A3 2.09013 -0.00001 0.00038 -0.00057 -0.00021 2.08992 A4 2.10725 0.00009 -0.00006 0.00149 0.00112 2.10837 A5 2.06334 0.00003 0.00122 -0.00080 0.00023 2.06357 A6 2.11217 -0.00010 -0.00004 -0.00065 -0.00100 2.11117 A7 2.10690 -0.00024 0.00021 -0.00026 -0.00033 2.10657 A8 2.10811 0.00019 -0.00033 0.00100 0.00038 2.10849 A9 2.06761 0.00007 0.00125 -0.00069 0.00038 2.06798 A10 2.10770 -0.00007 -0.00057 0.00038 -0.00015 2.10755 A11 2.08398 0.00001 0.00030 -0.00028 -0.00001 2.08397 A12 2.09150 0.00006 0.00028 -0.00010 0.00015 2.09166 A13 2.10583 0.00002 -0.00008 0.00011 0.00002 2.10585 A14 2.07582 -0.00008 0.00010 -0.00052 -0.00042 2.07541 A15 2.10152 0.00005 -0.00001 0.00042 0.00041 2.10193 A16 2.07033 -0.00002 0.00031 -0.00045 -0.00018 2.07015 A17 2.14157 0.00005 -0.00014 0.00037 0.00024 2.14181 A18 2.07128 -0.00002 -0.00015 0.00008 -0.00006 2.07123 A19 2.10577 0.00004 -0.00016 0.00053 0.00037 2.10614 A20 2.06645 -0.00003 0.00010 -0.00026 -0.00016 2.06629 A21 2.11097 -0.00001 0.00006 -0.00027 -0.00021 2.11076 A22 2.10905 -0.00005 -0.00053 0.00012 -0.00037 2.10868 A23 2.08110 0.00010 0.00020 0.00044 0.00062 2.08172 A24 2.09303 -0.00005 0.00035 -0.00057 -0.00025 2.09278 A25 2.10512 0.00028 -0.00018 0.00116 0.00098 2.10610 A26 2.07652 -0.00003 0.00003 -0.00020 -0.00017 2.07635 A27 2.10154 -0.00024 0.00015 -0.00096 -0.00081 2.10073 A28 1.93662 -0.00003 0.00001 -0.00035 -0.00034 1.93628 A29 1.89691 0.00003 -0.00004 0.00019 0.00015 1.89706 A30 1.93639 -0.00003 0.00002 -0.00000 0.00001 1.93640 A31 1.90925 0.00002 -0.00005 0.00030 0.00025 1.90949 A32 1.87467 0.00002 -0.00001 0.00010 0.00009 1.87476 A33 1.90978 -0.00001 0.00007 -0.00023 -0.00016 1.90962 A34 2.11572 0.00004 -0.00004 0.00024 0.00018 2.11591 A35 2.08280 -0.00016 0.00023 -0.00118 -0.00095 2.08185 A36 2.08467 0.00012 -0.00018 0.00094 0.00076 2.08543 A37 2.05594 0.00003 0.00015 -0.00011 0.00001 2.05595 A38 2.11245 0.00005 -0.00010 0.00048 0.00041 2.11286 A39 2.11460 -0.00008 -0.00003 -0.00037 -0.00039 2.11421 A40 2.11585 -0.00004 0.00000 -0.00007 -0.00008 2.11577 A41 2.08553 0.00003 -0.00001 0.00006 0.00005 2.08558 A42 2.08181 0.00001 0.00001 0.00001 0.00002 2.08183 A43 2.10765 0.00002 -0.00059 0.00055 0.00000 2.10766 A44 2.08508 0.00011 0.00020 0.00049 0.00067 2.08575 A45 2.09040 -0.00013 0.00041 -0.00104 -0.00065 2.08975 A46 1.94544 -0.00010 0.00016 -0.00093 -0.00076 1.94467 A47 1.93805 -0.00001 0.00008 -0.00021 -0.00014 1.93791 A48 1.94477 -0.00007 0.00013 -0.00030 -0.00017 1.94459 A49 1.87358 0.00001 0.00006 -0.00040 -0.00034 1.87324 A50 1.88580 0.00008 -0.00014 0.00066 0.00052 1.88632 A51 1.87289 0.00010 -0.00032 0.00128 0.00096 1.87386 D1 3.12078 0.00039 0.00944 0.00227 0.01175 3.13252 D2 0.01027 -0.00032 -0.00731 0.00087 -0.00646 0.00381 D3 -0.02569 0.00045 0.00918 0.00402 0.01323 -0.01246 D4 -3.13620 -0.00025 -0.00757 0.00261 -0.00498 -3.14118 D5 -0.00468 0.00011 0.00303 -0.00152 0.00151 -0.00317 D6 3.13705 0.00009 0.00148 -0.00074 0.00073 3.13779 D7 -3.14139 0.00004 0.00330 -0.00327 0.00002 -3.14137 D8 0.00035 0.00002 0.00174 -0.00249 -0.00075 -0.00041 D9 -1.67551 -0.00141 0.00000 0.00000 0.00000 -1.67551 D10 1.42921 -0.00065 0.01677 0.00162 0.01837 1.44758 D11 1.43412 -0.00068 0.01731 0.00144 0.01873 1.45285 D12 -1.74434 0.00008 0.03408 0.00306 0.03710 -1.70724 D13 -0.01357 0.00035 0.00746 0.00074 0.00822 -0.00535 D14 3.13864 0.00029 0.00541 0.00064 0.00607 -3.13848 D15 -3.12399 -0.00035 -0.00935 -0.00071 -0.01006 -3.13405 D16 0.02822 -0.00042 -0.01139 -0.00081 -0.01221 0.01601 D17 3.11991 0.00038 0.00916 0.00080 0.00998 3.12989 D18 -0.02233 0.00045 0.00896 0.00318 0.01217 -0.01016 D19 0.01434 -0.00037 -0.00712 -0.00082 -0.00796 0.00638 D20 -3.12789 -0.00029 -0.00732 0.00156 -0.00578 -3.13367 D21 -3.11961 -0.00039 -0.00898 -0.00181 -0.01080 -3.13042 D22 0.02570 -0.00040 -0.01127 0.00029 -0.01099 0.01471 D23 -0.01407 0.00035 0.00735 -0.00022 0.00715 -0.00692 D24 3.13124 0.00034 0.00506 0.00188 0.00697 3.13820 D25 -0.00712 0.00019 0.00280 0.00197 0.00477 -0.00235 D26 3.14092 0.00009 0.00153 -0.00040 0.00112 -3.14115 D27 3.13511 0.00011 0.00300 -0.00043 0.00258 3.13769 D28 -0.00004 0.00002 0.00172 -0.00279 -0.00107 -0.00110 D29 -0.00071 0.00002 0.00148 -0.00203 -0.00055 -0.00126 D30 -3.14017 -0.00004 -0.00000 -0.00142 -0.00143 3.14159 D31 3.13435 0.00012 0.00278 0.00037 0.00314 3.13749 D32 -0.00511 0.00006 0.00129 0.00098 0.00227 -0.00284 D33 0.00098 -0.00004 -0.00126 0.00099 -0.00027 0.00072 D34 -3.13904 -0.00011 -0.00172 -0.00035 -0.00207 -3.14111 D35 3.14053 0.00001 0.00016 0.00041 0.00057 3.14110 D36 0.00051 -0.00005 -0.00030 -0.00093 -0.00123 -0.00072 D37 3.13957 0.00004 0.00037 0.00118 0.00154 3.14112 D38 -0.00234 0.00004 0.00036 0.00144 0.00180 -0.00054 D39 0.00011 -0.00002 -0.00112 0.00179 0.00067 0.00078 D40 3.14138 -0.00002 -0.00113 0.00205 0.00092 -3.14088 D41 0.00655 -0.00015 -0.00325 0.00013 -0.00311 0.00344 D42 -3.13879 -0.00013 -0.00094 -0.00199 -0.00292 3.14148 D43 -3.13665 -0.00008 -0.00277 0.00150 -0.00126 -3.13792 D44 0.00120 -0.00007 -0.00047 -0.00061 -0.00108 0.00012 D45 1.04071 -0.00001 0.00016 0.00102 0.00118 1.04189 D46 3.14075 0.00001 0.00008 0.00130 0.00137 -3.14106 D47 -1.04187 0.00000 0.00015 0.00113 0.00128 -1.04059 D48 -2.10120 -0.00001 0.00015 0.00129 0.00143 -2.09977 D49 -0.00116 0.00002 0.00006 0.00156 0.00162 0.00047 D50 2.09940 0.00000 0.00014 0.00139 0.00153 2.10094 D51 0.00206 0.00007 0.00129 0.00050 0.00180 0.00386 D52 -3.11869 0.00001 0.00014 0.00031 0.00045 -3.11824 D53 -3.13967 0.00009 0.00285 -0.00028 0.00257 -3.13710 D54 0.02276 0.00003 0.00170 -0.00047 0.00123 0.02399 D55 -0.00539 -0.00003 -0.00115 0.00112 -0.00002 -0.00541 D56 3.13509 -0.00009 -0.00182 0.00008 -0.00173 3.13336 D57 3.11534 0.00003 0.00001 0.00132 0.00133 3.11667 D58 -0.02737 -0.00003 -0.00067 0.00028 -0.00038 -0.02775 D59 -0.56893 0.00005 0.00050 0.00574 0.00624 -0.56270 D60 1.51920 -0.00002 0.00073 0.00448 0.00521 1.52440 D61 -2.67717 0.00006 0.00047 0.00575 0.00622 -2.67095 D62 2.59420 -0.00001 -0.00070 0.00554 0.00484 2.59904 D63 -1.60085 -0.00008 -0.00047 0.00428 0.00381 -1.59704 D64 0.48596 0.00000 -0.00073 0.00555 0.00482 0.49079 D65 0.01140 -0.00018 -0.00333 -0.00176 -0.00509 0.00631 D66 -3.14084 -0.00012 -0.00128 -0.00165 -0.00293 3.13942 D67 -3.12908 -0.00012 -0.00266 -0.00073 -0.00338 -3.13246 D68 0.00186 -0.00006 -0.00061 -0.00061 -0.00122 0.00064 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.058119 0.001800 NO RMS Displacement 0.016483 0.001200 NO Predicted change in Energy=-2.049513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049517 -0.708245 1.835330 2 6 0 0.065418 -0.091056 1.264884 3 6 0 1.400302 -0.163802 1.926025 4 6 0 1.843358 0.870230 2.753403 5 6 0 3.081080 0.797375 3.381036 6 6 0 3.907744 -0.314512 3.199342 7 6 0 3.462537 -1.352453 2.374137 8 6 0 2.227961 -1.278800 1.749472 9 1 0 1.895369 -2.090107 1.112624 10 1 0 4.105561 -2.212238 2.236268 11 6 0 5.249326 -0.441101 3.852727 12 8 0 5.938361 -1.426192 3.668955 13 6 0 5.738088 0.679643 4.749308 14 1 0 5.053244 0.836984 5.586618 15 1 0 6.721885 0.416434 5.131588 16 1 0 5.802536 1.621277 4.197968 17 1 0 3.394686 1.615802 4.016398 18 1 0 1.211374 1.737004 2.906426 19 6 0 -2.295498 -0.630722 1.223699 20 6 0 -2.472382 0.066312 0.027373 21 6 0 -1.354875 0.680587 -0.539208 22 6 0 -0.106493 0.607978 0.068978 23 1 0 0.745818 1.092540 -0.393417 24 1 0 -1.459492 1.223120 -1.472797 25 6 0 -3.831304 0.173079 -0.617084 26 1 0 -4.433370 -0.717671 -0.427922 27 1 0 -4.386125 1.031099 -0.224276 28 1 0 -3.750756 0.304268 -1.697693 29 1 0 -3.145019 -1.122264 1.685961 30 1 0 -0.939512 -1.256253 2.764124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396213 0.000000 3 C 2.511226 1.491414 0.000000 4 C 3.420989 2.510145 1.396451 0.000000 5 C 4.660250 3.789673 2.421968 1.389671 0.000000 6 C 5.156549 4.307613 2.816259 2.421604 1.397383 7 C 4.589547 3.789720 2.422087 2.775951 2.404395 8 C 3.327877 2.514390 1.399790 2.402942 2.774944 9 H 3.332297 2.714426 2.148805 3.385034 3.858646 10 H 5.384940 4.665379 3.407458 3.858317 3.379027 11 C 6.619417 5.804512 4.313242 3.811656 2.541182 12 O 7.260032 6.484875 5.022490 4.783392 3.631969 13 C 7.515922 6.701819 5.243922 4.380512 2.990940 14 H 7.328273 6.664612 5.267399 4.281540 2.958985 15 H 8.516156 7.714758 6.239515 5.446258 4.057710 16 H 7.613105 6.667052 5.265728 4.280880 2.958465 17 H 5.468930 4.644159 3.393260 2.134866 1.082524 18 H 3.498302 2.711029 2.147078 1.083567 2.145684 19 C 1.390169 2.422160 3.790807 4.660792 5.966670 20 C 2.427590 2.827831 4.319203 5.167508 6.528587 21 C 2.767766 2.422275 3.792278 4.594121 5.921119 22 C 2.396192 1.395848 2.512906 3.328187 4.600675 23 H 3.381326 2.147977 2.717823 3.340134 4.448266 24 H 3.852525 3.398133 4.653382 5.375324 6.660161 25 C 3.811746 4.335437 5.826714 6.636866 8.009729 26 H 4.070977 4.847405 6.315027 7.213845 8.559817 27 H 4.289551 4.826289 6.287633 6.906440 8.295303 28 H 4.561154 4.847302 6.315364 7.171240 8.527052 29 H 2.141226 3.398176 4.651475 5.476620 6.732206 30 H 1.084008 2.148322 2.714883 3.502343 4.556657 6 7 8 9 10 6 C 0.000000 7 C 1.398747 0.000000 8 C 2.419431 1.385571 0.000000 9 H 3.399527 2.142793 1.083703 0.000000 10 H 2.137290 1.082460 2.152594 2.482427 0.000000 11 C 1.497591 2.491868 3.775456 4.634265 2.656702 12 O 2.362154 2.794941 4.180096 4.829223 2.455527 13 C 2.596324 3.866392 5.015527 5.971891 4.164552 14 H 2.887421 4.200478 5.213680 6.209401 4.628251 15 H 3.491024 4.621239 5.874341 6.762402 4.705098 16 H 2.887000 4.200599 5.213748 6.209644 4.628588 17 H 2.157991 3.392958 3.857321 4.941014 4.281133 18 H 3.400726 3.859510 3.386307 4.281630 4.941857 19 C 6.517927 5.916026 4.599796 4.439089 6.670836 20 C 7.135294 6.537848 5.183453 4.990507 7.303448 21 C 6.531626 5.985674 4.681236 4.579234 6.774074 22 C 5.173419 4.679211 3.440010 3.517998 5.512909 23 H 4.988536 4.584530 3.523064 3.703900 5.396729 24 H 7.280138 6.757133 5.499085 5.377450 7.518555 25 C 8.642669 8.029618 6.665076 6.395990 8.764998 26 H 9.104601 8.402370 7.030593 6.656561 9.068902 27 H 9.073043 8.604334 7.278562 7.140477 9.417126 28 H 9.111338 8.447255 7.080545 6.746084 9.139507 29 H 7.258392 6.647282 5.375635 5.164392 7.352673 30 H 4.957034 4.420337 3.326096 3.385161 5.161909 11 12 13 14 15 11 C 0.000000 12 O 1.216119 0.000000 13 C 1.516184 2.375250 0.000000 14 H 2.162944 3.095615 1.093095 0.000000 15 H 2.130559 2.479612 1.087784 1.779965 0.000000 16 H 2.163015 3.096025 1.093070 1.762073 1.780027 17 H 2.774406 3.980544 2.627753 2.413082 3.708421 18 H 4.684516 5.738612 5.000537 4.770056 6.087774 19 C 7.992003 8.626035 8.870484 8.671403 9.883386 20 C 8.632241 9.285972 9.491294 9.387981 10.521889 21 C 8.010165 8.679772 8.847516 8.866465 9.872272 22 C 6.640942 7.323792 7.487973 7.557756 8.502555 23 H 6.376785 7.057577 7.179197 7.374283 8.166773 24 H 8.725771 9.390670 9.529696 9.612501 10.545310 25 C 10.139737 10.787685 10.983080 10.856421 12.019827 26 H 10.590328 11.174041 11.498468 11.339642 12.515353 27 H 10.565569 11.304448 11.285378 11.086292 12.347104 28 H 10.600199 11.210459 11.477931 11.439204 12.503115 29 H 8.696199 9.302280 9.567683 9.287911 10.563888 30 H 6.336501 6.939217 7.230422 6.947031 8.191445 16 17 18 19 20 16 H 0.000000 17 H 2.414693 0.000000 18 H 4.770770 2.452260 0.000000 19 C 8.916049 6.724896 4.553663 0.000000 20 C 9.396066 7.261937 4.964899 1.395829 0.000000 21 C 8.634482 6.647293 4.424256 2.390009 1.395410 22 C 7.279557 5.371786 3.326046 2.767580 2.427461 23 H 6.850605 5.170762 3.394266 3.851532 3.403971 24 H 9.222427 7.338154 5.155113 3.377384 2.148176 25 C 10.867055 8.704340 6.347408 2.528493 1.507778 26 H 11.473592 9.299222 7.000460 2.702944 2.160415 27 H 11.122651 8.880665 6.452255 3.037928 2.157905 28 H 11.303041 9.242743 6.919059 3.395072 2.160259 29 H 9.689991 7.462954 5.351925 1.084889 2.148503 30 H 7.469357 5.348099 3.688651 2.145436 3.404214 21 22 23 24 25 21 C 0.000000 22 C 1.390547 0.000000 23 H 2.145663 1.083994 0.000000 24 H 1.084838 2.141513 2.458760 0.000000 25 C 2.529096 3.812353 4.673915 2.731359 0.000000 26 H 3.382992 4.552595 5.486532 3.701672 1.091650 27 H 3.067657 4.310486 5.135097 3.187610 1.094680 28 H 2.687741 4.061284 4.747808 2.478862 1.091519 29 H 3.377315 3.852403 4.936373 4.280137 2.730003 30 H 3.851737 3.381285 4.281032 4.936513 4.673117 26 27 28 29 30 26 H 0.000000 27 H 1.761221 0.000000 28 H 1.767099 1.761515 0.000000 29 H 2.508395 3.134696 3.721697 0.000000 30 H 4.763011 5.103103 5.499648 2.458587 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2318779 0.1973483 0.1933899 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5404868278 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.45D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.004516 0.005220 0.003520 Rot= 1.000000 -0.000686 -0.000429 -0.000425 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.455667808 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0043 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 0.000165721 -0.000883727 -0.000538005 2 6 -0.000064688 0.001470062 0.000422164 3 6 -0.000592213 -0.001096990 0.000907864 4 6 0.000491844 0.000476812 -0.000752159 5 6 -0.000019275 0.000065935 -0.000021401 6 6 0.000006443 -0.000058299 -0.000003067 7 6 -0.000021391 0.000032850 -0.000007235 8 6 0.000044553 -0.000048520 -0.000000452 9 1 0.000005230 0.000006840 -0.000001274 10 1 0.000015871 -0.000006198 0.000009553 11 6 -0.000002198 0.000028789 0.000012558 12 8 -0.000005026 -0.000018649 -0.000015557 13 6 0.000002050 -0.000022588 -0.000000104 14 1 0.000000385 0.000009526 0.000001126 15 1 -0.000001493 0.000006116 0.000000881 16 1 -0.000000727 0.000008427 0.000000832 17 1 0.000002907 -0.000005176 0.000000786 18 1 -0.000010008 -0.000006357 -0.000011345 19 6 -0.000035950 0.000020728 -0.000017602 20 6 0.000086343 -0.000015934 0.000041829 21 6 -0.000023895 -0.000009164 -0.000020962 22 6 0.000019387 0.000012386 0.000023055 23 1 -0.000002956 0.000006364 -0.000023318 24 1 0.000005271 0.000012117 0.000004527 25 6 -0.000116670 0.000060688 -0.000085810 26 1 0.000009363 -0.000011866 0.000013760 27 1 0.000014329 -0.000022391 0.000010618 28 1 0.000027319 -0.000018880 0.000029286 29 1 0.000014514 -0.000009446 0.000017844 30 1 -0.000015041 0.000016543 0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470062 RMS 0.000277203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951103 RMS 0.000122681 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 23 out of 31 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= -2.12D-05 DEPred=-2.05D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 2.0492D+00 1.8547D-01 Trust test= 1.03D+00 RLast= 6.18D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00002 0.00137 0.00421 0.00997 0.01602 Eigenvalues --- 0.01625 0.01794 0.01796 0.01864 0.02079 Eigenvalues --- 0.02138 0.02160 0.02184 0.02229 0.02328 Eigenvalues --- 0.02448 0.02498 0.02520 0.02614 0.02665 Eigenvalues --- 0.02726 0.03561 0.06527 0.06746 0.06882 Eigenvalues --- 0.07137 0.12267 0.12600 0.13477 0.14135 Eigenvalues --- 0.14437 0.14858 0.15144 0.15297 0.15801 Eigenvalues --- 0.15869 0.15980 0.15999 0.16043 0.16140 Eigenvalues --- 0.17940 0.19671 0.20019 0.20373 0.20948 Eigenvalues --- 0.22324 0.22527 0.22970 0.23261 0.23809 Eigenvalues --- 0.26134 0.27733 0.30420 0.30844 0.31714 Eigenvalues --- 0.31883 0.32368 0.33574 0.34027 0.34215 Eigenvalues --- 0.34491 0.34502 0.34605 0.35126 0.35366 Eigenvalues --- 0.35392 0.35585 0.35682 0.35727 0.35866 Eigenvalues --- 0.36031 0.36349 0.42103 0.42509 0.43029 Eigenvalues --- 0.43565 0.45365 0.45671 0.46155 0.47319 Eigenvalues --- 0.48027 0.50324 0.892351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.94D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41402 0.41120 0.40798 0.40673 0.40517 D61 A39 A38 A51 A49 1 0.40391 -0.00700 0.00694 -0.00562 0.00486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.38110497D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01780 -0.01780 Iteration 1 RMS(Cart)= 0.00078273 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63846 0.00005 -0.00000 0.00007 0.00007 2.63853 R2 2.62704 0.00000 0.00000 0.00001 0.00002 2.62706 R3 2.04848 -0.00001 -0.00000 -0.00002 -0.00002 2.04846 R4 2.81836 0.00001 -0.00001 0.00001 -0.00000 2.81836 R5 2.63777 0.00002 0.00000 0.00008 0.00008 2.63785 R6 2.63891 0.00005 -0.00000 0.00014 0.00014 2.63905 R7 2.64522 0.00005 0.00001 0.00008 0.00009 2.64531 R8 2.62610 -0.00002 -0.00000 -0.00007 -0.00008 2.62602 R9 2.04765 -0.00000 0.00000 0.00000 0.00000 2.04765 R10 2.64067 0.00003 0.00001 0.00006 0.00008 2.64075 R11 2.04567 -0.00000 -0.00000 -0.00001 -0.00001 2.04566 R12 2.64325 -0.00001 -0.00000 -0.00005 -0.00005 2.64319 R13 2.83004 -0.00001 0.00000 -0.00003 -0.00003 2.83001 R14 2.61835 -0.00001 -0.00001 -0.00001 -0.00001 2.61834 R15 2.04555 0.00001 0.00000 0.00004 0.00004 2.04559 R16 2.04790 -0.00001 -0.00000 -0.00001 -0.00002 2.04788 R17 2.29813 0.00001 0.00000 0.00001 0.00001 2.29815 R18 2.86517 0.00000 -0.00001 0.00002 0.00001 2.86518 R19 2.06565 0.00000 -0.00000 0.00000 0.00000 2.06565 R20 2.05561 -0.00000 0.00000 -0.00001 -0.00001 2.05560 R21 2.06560 0.00001 0.00000 0.00003 0.00003 2.06563 R22 2.63773 -0.00001 -0.00000 -0.00005 -0.00005 2.63768 R23 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R24 2.63694 -0.00000 0.00000 0.00000 0.00001 2.63695 R25 2.84929 0.00007 0.00001 0.00025 0.00025 2.84954 R26 2.62775 0.00002 -0.00000 0.00002 0.00002 2.62777 R27 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R28 2.04845 0.00001 -0.00000 0.00003 0.00002 2.04848 R29 2.06292 0.00001 0.00000 0.00002 0.00002 2.06294 R30 2.06864 -0.00002 -0.00000 -0.00007 -0.00007 2.06858 R31 2.06267 -0.00003 -0.00000 -0.00008 -0.00008 2.06259 A1 2.10751 0.00001 -0.00001 0.00009 0.00008 2.10759 A2 2.08576 0.00000 0.00001 0.00001 0.00002 2.08577 A3 2.08992 -0.00002 -0.00000 -0.00010 -0.00010 2.08982 A4 2.10837 0.00007 0.00002 0.00035 0.00037 2.10874 A5 2.06357 -0.00003 0.00000 -0.00013 -0.00013 2.06344 A6 2.11117 -0.00004 -0.00002 -0.00022 -0.00024 2.11094 A7 2.10657 -0.00001 -0.00001 -0.00004 -0.00004 2.10652 A8 2.10849 0.00003 0.00001 0.00014 0.00014 2.10864 A9 2.06798 -0.00002 0.00001 -0.00010 -0.00009 2.06789 A10 2.10755 0.00002 -0.00000 0.00013 0.00012 2.10768 A11 2.08397 -0.00003 -0.00000 -0.00018 -0.00019 2.08379 A12 2.09166 0.00001 0.00000 0.00006 0.00006 2.09172 A13 2.10585 -0.00002 0.00000 -0.00009 -0.00009 2.10576 A14 2.07541 0.00001 -0.00001 0.00008 0.00008 2.07548 A15 2.10193 0.00000 0.00001 0.00001 0.00002 2.10194 A16 2.07015 0.00001 -0.00000 0.00002 0.00002 2.07017 A17 2.14181 0.00000 0.00000 0.00002 0.00002 2.14183 A18 2.07123 -0.00002 -0.00000 -0.00004 -0.00004 2.07119 A19 2.10614 0.00002 0.00001 0.00008 0.00009 2.10622 A20 2.06629 -0.00002 -0.00000 -0.00013 -0.00013 2.06616 A21 2.11076 0.00001 -0.00000 0.00005 0.00004 2.11080 A22 2.10868 -0.00001 -0.00001 -0.00004 -0.00004 2.10864 A23 2.08172 0.00001 0.00001 0.00004 0.00005 2.08177 A24 2.09278 0.00001 -0.00000 -0.00001 -0.00001 2.09277 A25 2.10610 -0.00003 0.00002 -0.00014 -0.00012 2.10598 A26 2.07635 0.00001 -0.00000 0.00005 0.00004 2.07640 A27 2.10073 0.00002 -0.00001 0.00009 0.00008 2.10081 A28 1.93628 0.00001 -0.00001 0.00008 0.00007 1.93635 A29 1.89706 0.00001 0.00000 0.00004 0.00005 1.89710 A30 1.93640 0.00000 0.00000 -0.00002 -0.00002 1.93639 A31 1.90949 -0.00000 0.00000 0.00002 0.00002 1.90952 A32 1.87476 -0.00001 0.00000 -0.00008 -0.00007 1.87469 A33 1.90962 -0.00000 -0.00000 -0.00005 -0.00006 1.90957 A34 2.11591 -0.00000 0.00000 -0.00001 -0.00001 2.11590 A35 2.08185 -0.00002 -0.00002 -0.00015 -0.00016 2.08169 A36 2.08543 0.00003 0.00001 0.00016 0.00017 2.08560 A37 2.05595 0.00001 0.00000 -0.00000 -0.00000 2.05594 A38 2.11286 0.00000 0.00001 0.00006 0.00007 2.11293 A39 2.11421 -0.00001 -0.00001 -0.00005 -0.00006 2.11415 A40 2.11577 0.00000 -0.00000 0.00001 0.00001 2.11578 A41 2.08558 0.00001 0.00000 0.00003 0.00003 2.08561 A42 2.08183 -0.00001 0.00000 -0.00004 -0.00004 2.08179 A43 2.10766 0.00000 0.00000 0.00005 0.00005 2.10770 A44 2.08575 0.00002 0.00001 0.00011 0.00012 2.08587 A45 2.08975 -0.00002 -0.00001 -0.00016 -0.00017 2.08958 A46 1.94467 -0.00002 -0.00001 -0.00018 -0.00019 1.94448 A47 1.93791 -0.00000 -0.00000 0.00001 0.00001 1.93792 A48 1.94459 -0.00003 -0.00000 -0.00021 -0.00021 1.94438 A49 1.87324 0.00001 -0.00001 0.00006 0.00005 1.87330 A50 1.88632 0.00002 0.00001 0.00007 0.00008 1.88640 A51 1.87386 0.00003 0.00002 0.00027 0.00029 1.87415 D1 3.13252 0.00019 0.00021 -0.00018 0.00002 3.13255 D2 0.00381 -0.00016 -0.00012 0.00018 0.00006 0.00387 D3 -0.01246 0.00022 0.00024 0.00011 0.00034 -0.01212 D4 -3.14118 -0.00013 -0.00009 0.00047 0.00038 -3.14080 D5 -0.00317 0.00007 0.00003 0.00007 0.00010 -0.00308 D6 3.13779 0.00005 0.00001 -0.00006 -0.00005 3.13774 D7 -3.14137 0.00004 0.00000 -0.00022 -0.00022 -3.14159 D8 -0.00041 0.00002 -0.00001 -0.00035 -0.00037 -0.00077 D9 -1.67551 -0.00095 0.00000 0.00000 -0.00000 -1.67551 D10 1.44758 -0.00057 0.00033 0.00025 0.00057 1.44815 D11 1.45285 -0.00059 0.00033 -0.00037 -0.00004 1.45281 D12 -1.70724 -0.00021 0.00066 -0.00012 0.00054 -1.70670 D13 -0.00535 0.00016 0.00015 -0.00026 -0.00011 -0.00546 D14 -3.13848 0.00014 0.00011 -0.00011 -0.00001 -3.13848 D15 -3.13405 -0.00019 -0.00018 0.00010 -0.00008 -3.13412 D16 0.01601 -0.00021 -0.00022 0.00024 0.00003 0.01604 D17 3.12989 0.00020 0.00018 0.00040 0.00058 3.13047 D18 -0.01016 0.00022 0.00022 0.00019 0.00041 -0.00975 D19 0.00638 -0.00017 -0.00014 0.00016 0.00002 0.00639 D20 -3.13367 -0.00015 -0.00010 -0.00005 -0.00015 -3.13383 D21 -3.13042 -0.00020 -0.00019 -0.00021 -0.00040 -3.13082 D22 0.01471 -0.00022 -0.00020 -0.00017 -0.00036 0.01435 D23 -0.00692 0.00017 0.00013 0.00003 0.00016 -0.00676 D24 3.13820 0.00015 0.00012 0.00008 0.00020 3.13841 D25 -0.00235 0.00006 0.00008 -0.00036 -0.00028 -0.00263 D26 -3.14115 0.00005 0.00002 -0.00002 0.00000 -3.14114 D27 3.13769 0.00005 0.00005 -0.00016 -0.00011 3.13758 D28 -0.00110 0.00003 -0.00002 0.00019 0.00017 -0.00093 D29 -0.00126 0.00004 -0.00001 0.00037 0.00036 -0.00089 D30 3.14159 0.00000 -0.00003 0.00019 0.00017 -3.14143 D31 3.13749 0.00005 0.00006 0.00002 0.00007 3.13757 D32 -0.00284 0.00002 0.00004 -0.00016 -0.00012 -0.00297 D33 0.00072 -0.00003 -0.00000 -0.00018 -0.00019 0.00053 D34 -3.14111 -0.00006 -0.00004 -0.00009 -0.00012 -3.14123 D35 3.14110 0.00000 0.00001 -0.00001 -0.00000 3.14110 D36 -0.00072 -0.00002 -0.00002 0.00009 0.00006 -0.00066 D37 3.14112 0.00002 0.00003 0.00058 0.00061 -3.14146 D38 -0.00054 0.00002 0.00003 0.00061 0.00064 0.00010 D39 0.00078 -0.00002 0.00001 0.00040 0.00041 0.00119 D40 -3.14088 -0.00002 0.00002 0.00043 0.00044 -3.14044 D41 0.00344 -0.00007 -0.00006 -0.00001 -0.00007 0.00337 D42 3.14148 -0.00005 -0.00005 -0.00006 -0.00011 3.14136 D43 -3.13792 -0.00005 -0.00002 -0.00011 -0.00014 -3.13805 D44 0.00012 -0.00003 -0.00002 -0.00016 -0.00018 -0.00006 D45 1.04189 -0.00000 0.00002 -0.00045 -0.00043 1.04146 D46 -3.14106 0.00000 0.00002 -0.00036 -0.00033 -3.14139 D47 -1.04059 0.00000 0.00002 -0.00040 -0.00038 -1.04097 D48 -2.09977 -0.00000 0.00003 -0.00043 -0.00040 -2.10017 D49 0.00047 0.00000 0.00003 -0.00033 -0.00030 0.00017 D50 2.10094 0.00000 0.00003 -0.00037 -0.00035 2.10059 D51 0.00386 0.00002 0.00003 -0.00024 -0.00020 0.00366 D52 -3.11824 -0.00001 0.00001 -0.00033 -0.00032 -3.11856 D53 -3.13710 0.00005 0.00005 -0.00011 -0.00006 -3.13716 D54 0.02399 0.00002 0.00002 -0.00020 -0.00018 0.02381 D55 -0.00541 -0.00002 -0.00000 0.00016 0.00016 -0.00526 D56 3.13336 -0.00004 -0.00003 0.00036 0.00033 3.13369 D57 3.11667 0.00000 0.00002 0.00025 0.00028 3.11694 D58 -0.02775 -0.00001 -0.00001 0.00046 0.00045 -0.02729 D59 -0.56270 0.00001 0.00011 0.00168 0.00179 -0.56090 D60 1.52440 0.00001 0.00009 0.00165 0.00174 1.52615 D61 -2.67095 0.00002 0.00011 0.00186 0.00197 -2.66898 D62 2.59904 -0.00002 0.00009 0.00158 0.00167 2.60071 D63 -1.59704 -0.00002 0.00007 0.00155 0.00162 -1.59542 D64 0.49079 -0.00001 0.00009 0.00176 0.00185 0.49263 D65 0.00631 -0.00007 -0.00009 0.00009 -0.00000 0.00631 D66 3.13942 -0.00005 -0.00005 -0.00005 -0.00010 3.13932 D67 -3.13246 -0.00005 -0.00006 -0.00012 -0.00018 -3.13264 D68 0.00064 -0.00003 -0.00002 -0.00026 -0.00028 0.00037 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004149 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-1.221738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050196 -0.708360 1.835646 2 6 0 0.065089 -0.091421 1.265523 3 6 0 1.399990 -0.164266 1.926614 4 6 0 1.843134 0.869828 2.753990 5 6 0 3.081096 0.797399 3.381112 6 6 0 3.907917 -0.314380 3.199170 7 6 0 3.462759 -1.352295 2.373954 8 6 0 2.228007 -1.278988 1.749614 9 1 0 1.895585 -2.090285 1.112680 10 1 0 4.106059 -2.211869 2.235897 11 6 0 5.249718 -0.440758 3.852112 12 8 0 5.939017 -1.425523 3.667531 13 6 0 5.738297 0.679660 4.749207 14 1 0 5.053451 0.836589 5.586596 15 1 0 6.722162 0.416513 5.131340 16 1 0 5.802568 1.621564 4.198282 17 1 0 3.394697 1.615845 4.016445 18 1 0 1.210892 1.736385 2.907177 19 6 0 -2.296038 -0.630555 1.223750 20 6 0 -2.472482 0.066436 0.027367 21 6 0 -1.354738 0.680591 -0.538884 22 6 0 -0.106502 0.607745 0.069600 23 1 0 0.745911 1.092206 -0.392743 24 1 0 -1.459037 1.223371 -1.472368 25 6 0 -3.831246 0.173233 -0.617733 26 1 0 -4.433917 -0.716825 -0.427194 27 1 0 -4.385521 1.032265 -0.226471 28 1 0 -3.750042 0.302408 -1.698493 29 1 0 -3.145648 -1.122016 1.685931 30 1 0 -0.940672 -1.256180 2.764597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396251 0.000000 3 C 2.511519 1.491412 0.000000 4 C 3.421314 2.510175 1.396523 0.000000 5 C 4.660831 3.789725 2.422081 1.389632 0.000000 6 C 5.157257 4.307671 2.816315 2.421541 1.397423 7 C 4.590336 3.789800 2.422094 2.775867 2.404416 8 C 3.328608 2.514533 1.399838 2.402979 2.775055 9 H 3.333170 2.714689 2.148873 3.385102 3.858749 10 H 5.385880 4.665551 3.407513 3.858251 3.379018 11 C 6.620171 5.804555 4.313281 3.811603 2.541220 12 O 7.260801 6.484790 5.022383 4.783247 3.631960 13 C 7.516586 6.701933 5.244058 4.380565 2.991031 14 H 7.328779 6.664581 5.267348 4.281460 2.959034 15 H 8.516835 7.714866 6.239638 5.446302 4.057800 16 H 7.613867 6.667387 5.266152 4.281145 2.958619 17 H 5.469450 4.644203 3.393382 2.134873 1.082519 18 H 3.498211 2.710861 2.147030 1.083568 2.145686 19 C 1.390178 2.422258 3.791051 4.661065 5.967146 20 C 2.427567 2.827935 4.319306 5.167635 6.528716 21 C 2.767729 2.422353 3.792228 4.594041 5.920864 22 C 2.396166 1.395890 2.512772 3.328020 4.600311 23 H 3.381384 2.148101 2.717712 3.339952 4.447694 24 H 3.852491 3.398188 4.653241 5.375074 6.659619 25 C 3.811891 4.335679 5.826958 6.637194 8.010044 26 H 4.070637 4.847420 6.315078 7.213790 8.559876 27 H 4.290280 4.826660 6.288053 6.906930 8.295793 28 H 4.560807 4.847238 6.315221 7.171484 8.527124 29 H 2.141132 3.398191 4.651671 5.476873 6.732765 30 H 1.083997 2.148358 2.715361 3.502798 4.557619 6 7 8 9 10 6 C 0.000000 7 C 1.398719 0.000000 8 C 2.419458 1.385564 0.000000 9 H 3.399524 2.142774 1.083694 0.000000 10 H 2.137199 1.082480 2.152630 2.482457 0.000000 11 C 1.497576 2.491800 3.775429 4.634181 2.656490 12 O 2.362069 2.794738 4.179889 4.828925 2.455128 13 C 2.596347 3.866360 5.015575 5.971881 4.164357 14 H 2.887348 4.200307 5.213562 6.209238 4.627940 15 H 3.491054 4.621208 5.874370 6.762360 4.704889 16 H 2.887179 4.200799 5.214083 6.209934 4.628640 17 H 2.158032 3.392972 3.857427 4.941112 4.281096 18 H 3.400712 3.859427 3.386289 4.281639 4.941793 19 C 6.518536 5.916724 4.600433 4.439916 6.671720 20 C 7.135464 6.538069 5.183714 4.990927 7.303798 21 C 6.531352 5.985443 4.681158 4.579303 6.773923 22 C 5.173016 4.678828 3.439789 3.517917 5.512598 23 H 4.987846 4.583826 3.522622 3.703553 5.396041 24 H 7.279570 6.756650 5.498842 5.377386 7.518137 25 C 8.642983 8.029939 6.665420 6.396439 8.765427 26 H 9.104871 8.402842 7.031056 6.657342 9.069642 27 H 9.073566 8.604873 7.279118 7.141144 9.417781 28 H 9.111085 8.446737 7.080066 6.745426 9.138891 29 H 7.259129 6.648116 5.376324 5.165287 7.353740 30 H 4.958291 4.421769 3.327346 3.386578 5.163560 11 12 13 14 15 11 C 0.000000 12 O 1.216127 0.000000 13 C 1.516188 2.375312 0.000000 14 H 2.163000 3.095833 1.093096 0.000000 15 H 2.130594 2.479748 1.087779 1.779976 0.000000 16 H 2.163019 3.095974 1.093084 1.762037 1.780000 17 H 2.774477 3.980606 2.627897 2.413313 3.708559 18 H 4.684546 5.738551 5.000713 4.770134 6.087944 19 C 7.992668 8.626713 8.871079 8.671905 9.884005 20 C 8.632397 9.286014 9.491507 9.388175 10.522099 21 C 8.009813 8.679200 8.847319 8.866269 9.872056 22 C 6.640471 7.323087 7.487695 7.557429 8.502261 23 H 6.375974 7.056426 7.178702 7.373787 8.166250 24 H 8.725067 9.389697 9.529178 9.612028 10.544762 25 C 10.140039 10.787842 10.983472 10.856868 12.020209 26 H 10.590631 11.174381 11.498662 11.339706 12.515585 27 H 10.566100 11.304869 11.285982 11.087121 12.347709 28 H 10.599867 11.209720 11.477967 11.439378 12.503067 29 H 8.697046 9.303225 9.568394 9.288517 10.564638 30 H 6.337864 6.940756 7.231513 6.947868 8.192582 16 17 18 19 20 16 H 0.000000 17 H 2.414734 0.000000 18 H 4.771124 2.452348 0.000000 19 C 8.916687 6.725320 4.553558 0.000000 20 C 9.396350 7.262038 4.964805 1.395801 0.000000 21 C 8.634419 6.647018 4.424082 2.389985 1.395413 22 C 7.279489 5.371429 3.325839 2.767583 2.427480 23 H 6.850366 5.170223 3.394208 3.851546 3.403931 24 H 9.222024 7.337563 5.154815 3.377375 2.148202 25 C 10.867475 8.704653 6.347566 2.528635 1.507912 26 H 11.473827 9.299165 7.000010 2.702514 2.160405 27 H 11.123078 8.881143 6.452548 3.038758 2.158004 28 H 11.303295 9.242993 6.919491 3.394709 2.160193 29 H 9.690702 7.463464 5.351760 1.084888 2.148583 30 H 7.470485 5.348932 3.688496 2.145375 3.404142 21 22 23 24 25 21 C 0.000000 22 C 1.390558 0.000000 23 H 2.145579 1.084007 0.000000 24 H 1.084841 2.141497 2.458575 0.000000 25 C 2.529174 3.812471 4.673916 2.731403 0.000000 26 H 3.383281 4.552780 5.486748 3.702250 1.091660 27 H 3.067071 4.310206 5.134475 3.186391 1.094644 28 H 2.687973 4.061375 4.747879 2.479518 1.091477 29 H 3.377359 3.852403 4.936385 4.280227 2.730308 30 H 3.851690 3.381281 4.281153 4.936470 4.673199 26 27 28 29 30 26 H 0.000000 27 H 1.761235 0.000000 28 H 1.767122 1.761639 0.000000 29 H 2.507811 3.136160 3.721371 0.000000 30 H 4.762478 5.103965 5.499175 2.458341 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2318691 0.1973385 0.1933831 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5273069606 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.45D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000209 0.000229 0.000129 Rot= 1.000000 -0.000053 -0.000026 -0.000036 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) = -655.455667946 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0043 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 0.000211466 -0.000852390 -0.000516921 2 6 -0.000102242 0.001474238 0.000386298 3 6 -0.000531300 -0.001092747 0.000934878 4 6 0.000433005 0.000466961 -0.000800341 5 6 -0.000008372 0.000006194 0.000002426 6 6 -0.000001436 -0.000003108 -0.000006800 7 6 -0.000006263 0.000001798 -0.000001141 8 6 0.000004191 -0.000010950 0.000005794 9 1 -0.000001253 0.000003142 -0.000002559 10 1 0.000002498 0.000001163 0.000002570 11 6 -0.000004235 0.000011031 0.000004732 12 8 0.000009012 -0.000002789 0.000003240 13 6 0.000001373 -0.000011923 -0.000006907 14 1 -0.000000513 0.000001901 -0.000000369 15 1 0.000000989 0.000001624 0.000001323 16 1 -0.000000749 0.000000751 -0.000000667 17 1 0.000002944 0.000000092 -0.000001545 18 1 -0.000003171 0.000000129 -0.000004698 19 6 -0.000014361 0.000003922 -0.000010657 20 6 0.000026194 -0.000005668 0.000009636 21 6 -0.000014617 -0.000003145 -0.000002204 22 6 0.000006959 0.000005452 0.000007478 23 1 -0.000000432 0.000000322 -0.000004219 24 1 0.000004650 0.000001438 -0.000000376 25 6 -0.000034381 0.000010266 -0.000017968 26 1 0.000006838 -0.000000820 0.000004036 27 1 0.000006255 -0.000003557 0.000002012 28 1 0.000007328 -0.000003300 0.000005487 29 1 0.000004234 -0.000001865 0.000005448 30 1 -0.000004610 0.000001833 0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474238 RMS 0.000274315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000945468 RMS 0.000120912 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 23 out of 31 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= -1.39D-07 DEPred=-1.22D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.99D-03 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00002 0.00137 0.00419 0.01023 0.01608 Eigenvalues --- 0.01625 0.01775 0.01795 0.01864 0.02071 Eigenvalues --- 0.02135 0.02160 0.02179 0.02229 0.02316 Eigenvalues --- 0.02447 0.02493 0.02514 0.02628 0.02653 Eigenvalues --- 0.02732 0.03562 0.06522 0.06737 0.06843 Eigenvalues --- 0.07137 0.12208 0.12537 0.13085 0.13669 Eigenvalues --- 0.14302 0.14526 0.14938 0.15284 0.15783 Eigenvalues --- 0.15857 0.15924 0.15992 0.16048 0.16084 Eigenvalues --- 0.17949 0.19337 0.20095 0.20354 0.20791 Eigenvalues --- 0.22240 0.22496 0.22968 0.23239 0.23767 Eigenvalues --- 0.26145 0.27915 0.30295 0.30490 0.31775 Eigenvalues --- 0.32034 0.32558 0.33557 0.34016 0.34217 Eigenvalues --- 0.34490 0.34518 0.34609 0.35136 0.35374 Eigenvalues --- 0.35393 0.35586 0.35694 0.35719 0.35893 Eigenvalues --- 0.36025 0.36325 0.42141 0.42476 0.43016 Eigenvalues --- 0.43718 0.45285 0.45809 0.46151 0.47311 Eigenvalues --- 0.48020 0.50310 0.891851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.94D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41405 0.41119 0.40801 0.40673 0.40515 D61 A39 A38 A51 A49 1 0.40387 -0.00700 0.00693 -0.00565 0.00486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.25498949D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.62214 -0.63331 0.01116 Iteration 1 RMS(Cart)= 0.00057249 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000051 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 2.63853 0.00000 0.00005 -0.00006 -0.00001 2.63852 R2 2.62706 0.00001 0.00001 0.00003 0.00004 2.62709 R3 2.04846 0.00000 -0.00001 0.00001 -0.00000 2.04846 R4 2.81836 -0.00000 0.00001 -0.00002 -0.00001 2.81835 R5 2.63785 0.00000 0.00005 -0.00002 0.00003 2.63788 R6 2.63905 0.00000 0.00009 -0.00007 0.00002 2.63906 R7 2.64531 0.00000 0.00005 -0.00004 0.00001 2.64532 R8 2.62602 -0.00000 -0.00005 0.00003 -0.00002 2.62600 R9 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R10 2.64075 0.00001 0.00004 -0.00002 0.00002 2.64077 R11 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R12 2.64319 0.00000 -0.00003 0.00003 -0.00001 2.64319 R13 2.83001 0.00001 -0.00002 0.00004 0.00002 2.83002 R14 2.61834 -0.00000 -0.00000 0.00000 -0.00000 2.61833 R15 2.04559 0.00000 0.00002 -0.00002 0.00000 2.04559 R16 2.04788 -0.00000 -0.00001 0.00000 -0.00000 2.04788 R17 2.29815 0.00001 0.00001 0.00000 0.00001 2.29816 R18 2.86518 -0.00001 0.00001 -0.00005 -0.00004 2.86514 R19 2.06565 0.00000 0.00000 -0.00000 0.00000 2.06565 R20 2.05560 0.00000 -0.00001 0.00001 0.00000 2.05561 R21 2.06563 0.00000 0.00002 -0.00001 0.00000 2.06563 R22 2.63768 -0.00000 -0.00003 -0.00001 -0.00004 2.63764 R23 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R24 2.63695 -0.00000 0.00000 0.00000 0.00001 2.63695 R25 2.84954 0.00002 0.00015 -0.00008 0.00008 2.84962 R26 2.62777 0.00000 0.00001 -0.00002 -0.00001 2.62776 R27 2.05005 0.00000 0.00000 0.00000 0.00000 2.05006 R28 2.04848 0.00000 0.00002 -0.00001 0.00000 2.04848 R29 2.06294 -0.00000 0.00001 -0.00003 -0.00002 2.06292 R30 2.06858 -0.00001 -0.00004 0.00002 -0.00002 2.06856 R31 2.06259 -0.00001 -0.00005 0.00003 -0.00001 2.06258 A1 2.10759 -0.00000 0.00006 -0.00005 0.00001 2.10760 A2 2.08577 0.00000 0.00000 0.00003 0.00003 2.08581 A3 2.08982 -0.00000 -0.00006 0.00002 -0.00004 2.08978 A4 2.10874 0.00002 0.00022 -0.00012 0.00010 2.10884 A5 2.06344 0.00000 -0.00008 0.00006 -0.00002 2.06342 A6 2.11094 -0.00001 -0.00014 0.00005 -0.00008 2.11085 A7 2.10652 -0.00001 -0.00002 -0.00002 -0.00004 2.10648 A8 2.10864 0.00001 0.00009 -0.00005 0.00004 2.10867 A9 2.06789 0.00001 -0.00006 0.00007 0.00001 2.06790 A10 2.10768 -0.00000 0.00008 -0.00007 0.00001 2.10769 A11 2.08379 -0.00000 -0.00012 0.00006 -0.00005 2.08374 A12 2.09172 0.00001 0.00004 0.00001 0.00004 2.09176 A13 2.10576 -0.00000 -0.00006 0.00004 -0.00002 2.10574 A14 2.07548 0.00000 0.00005 -0.00002 0.00003 2.07551 A15 2.10194 -0.00000 0.00001 -0.00001 -0.00001 2.10193 A16 2.07017 0.00000 0.00001 -0.00000 0.00001 2.07018 A17 2.14183 -0.00000 0.00001 -0.00003 -0.00002 2.14181 A18 2.07119 0.00000 -0.00002 0.00003 0.00001 2.07119 A19 2.10622 0.00000 0.00005 -0.00004 0.00001 2.10624 A20 2.06616 -0.00000 -0.00008 0.00004 -0.00004 2.06612 A21 2.11080 0.00000 0.00003 -0.00001 0.00002 2.11083 A22 2.10864 -0.00001 -0.00002 0.00000 -0.00002 2.10862 A23 2.08177 -0.00000 0.00002 -0.00004 -0.00001 2.08176 A24 2.09277 0.00001 -0.00000 0.00004 0.00003 2.09280 A25 2.10598 0.00001 -0.00008 0.00012 0.00003 2.10601 A26 2.07640 -0.00000 0.00003 -0.00003 0.00000 2.07640 A27 2.10081 -0.00001 0.00006 -0.00009 -0.00003 2.10077 A28 1.93635 -0.00000 0.00005 -0.00004 0.00001 1.93636 A29 1.89710 0.00000 0.00003 0.00000 0.00003 1.89713 A30 1.93639 -0.00000 -0.00001 -0.00000 -0.00001 1.93638 A31 1.90952 -0.00000 0.00001 -0.00000 0.00001 1.90952 A32 1.87469 -0.00000 -0.00005 0.00002 -0.00002 1.87467 A33 1.90957 -0.00000 -0.00003 0.00003 -0.00001 1.90956 A34 2.11590 -0.00000 -0.00001 0.00000 -0.00000 2.11589 A35 2.08169 -0.00001 -0.00009 0.00003 -0.00007 2.08162 A36 2.08560 0.00001 0.00010 -0.00003 0.00007 2.08567 A37 2.05594 0.00000 -0.00000 0.00001 0.00001 2.05595 A38 2.11293 -0.00000 0.00004 -0.00000 0.00004 2.11296 A39 2.11415 -0.00000 -0.00003 -0.00001 -0.00005 2.11410 A40 2.11578 0.00000 0.00001 -0.00001 -0.00001 2.11577 A41 2.08561 0.00000 0.00002 0.00002 0.00004 2.08565 A42 2.08179 -0.00000 -0.00003 -0.00001 -0.00003 2.08176 A43 2.10770 -0.00000 0.00003 -0.00002 0.00001 2.10772 A44 2.08587 0.00000 0.00007 -0.00005 0.00002 2.08589 A45 2.08958 -0.00000 -0.00010 0.00007 -0.00003 2.08955 A46 1.94448 -0.00001 -0.00011 0.00003 -0.00008 1.94440 A47 1.93792 -0.00000 0.00001 -0.00004 -0.00004 1.93789 A48 1.94438 -0.00001 -0.00013 0.00006 -0.00007 1.94431 A49 1.87330 0.00001 0.00004 0.00003 0.00007 1.87336 A50 1.88640 0.00001 0.00004 0.00002 0.00006 1.88646 A51 1.87415 0.00001 0.00017 -0.00010 0.00007 1.87421 D1 3.13255 0.00019 -0.00012 0.00005 -0.00006 3.13248 D2 0.00387 -0.00016 0.00011 -0.00000 0.00011 0.00398 D3 -0.01212 0.00021 0.00007 -0.00011 -0.00005 -0.01216 D4 -3.14080 -0.00014 0.00029 -0.00017 0.00013 -3.14067 D5 -0.00308 0.00007 0.00004 -0.00009 -0.00005 -0.00313 D6 3.13774 0.00005 -0.00004 -0.00001 -0.00005 3.13769 D7 -3.14159 0.00005 -0.00014 0.00007 -0.00007 3.14153 D8 -0.00077 0.00002 -0.00022 0.00015 -0.00007 -0.00084 D9 -1.67551 -0.00095 -0.00000 0.00000 -0.00000 -1.67552 D10 1.44815 -0.00058 0.00015 -0.00008 0.00007 1.44823 D11 1.45281 -0.00058 -0.00023 0.00005 -0.00018 1.45263 D12 -1.70670 -0.00021 -0.00008 -0.00002 -0.00010 -1.70681 D13 -0.00546 0.00016 -0.00016 0.00007 -0.00009 -0.00555 D14 -3.13848 0.00014 -0.00007 0.00003 -0.00004 -3.13853 D15 -3.13412 -0.00019 0.00006 0.00002 0.00008 -3.13404 D16 0.01604 -0.00021 0.00015 -0.00002 0.00013 0.01617 D17 3.13047 0.00019 0.00025 -0.00017 0.00008 3.13055 D18 -0.00975 0.00022 0.00012 -0.00008 0.00004 -0.00970 D19 0.00639 -0.00017 0.00010 -0.00009 0.00001 0.00640 D20 -3.13383 -0.00014 -0.00003 0.00000 -0.00003 -3.13386 D21 -3.13082 -0.00019 -0.00013 0.00001 -0.00012 -3.13094 D22 0.01435 -0.00021 -0.00010 0.00012 0.00001 0.01436 D23 -0.00676 0.00017 0.00002 -0.00006 -0.00005 -0.00681 D24 3.13841 0.00015 0.00005 0.00004 0.00008 3.13849 D25 -0.00263 0.00007 -0.00023 0.00027 0.00004 -0.00259 D26 -3.14114 0.00005 -0.00001 -0.00003 -0.00004 -3.14118 D27 3.13758 0.00005 -0.00010 0.00018 0.00008 3.13766 D28 -0.00093 0.00002 0.00012 -0.00012 0.00000 -0.00093 D29 -0.00089 0.00003 0.00023 -0.00029 -0.00006 -0.00095 D30 -3.14143 -0.00000 0.00012 -0.00017 -0.00006 -3.14148 D31 3.13757 0.00005 0.00001 0.00001 0.00002 3.13759 D32 -0.00297 0.00002 -0.00010 0.00013 0.00002 -0.00294 D33 0.00053 -0.00003 -0.00011 0.00014 0.00002 0.00055 D34 -3.14123 -0.00005 -0.00005 0.00004 -0.00002 -3.14125 D35 3.14110 0.00000 -0.00001 0.00003 0.00002 3.14112 D36 -0.00066 -0.00002 0.00005 -0.00007 -0.00002 -0.00067 D37 -3.14146 0.00002 0.00036 -0.00019 0.00017 -3.14129 D38 0.00010 0.00002 0.00038 -0.00021 0.00017 0.00027 D39 0.00119 -0.00002 0.00025 -0.00008 0.00017 0.00137 D40 -3.14044 -0.00002 0.00027 -0.00010 0.00017 -3.14027 D41 0.00337 -0.00007 -0.00001 0.00004 0.00003 0.00340 D42 3.14136 -0.00005 -0.00004 -0.00006 -0.00010 3.14126 D43 -3.13805 -0.00005 -0.00007 0.00014 0.00007 -3.13798 D44 -0.00006 -0.00003 -0.00010 0.00004 -0.00006 -0.00012 D45 1.04146 -0.00000 -0.00028 0.00016 -0.00013 1.04133 D46 -3.14139 -0.00000 -0.00022 0.00013 -0.00010 -3.14149 D47 -1.04097 0.00000 -0.00025 0.00016 -0.00009 -1.04106 D48 -2.10017 -0.00000 -0.00027 0.00014 -0.00013 -2.10030 D49 0.00017 -0.00000 -0.00020 0.00010 -0.00010 0.00007 D50 2.10059 0.00000 -0.00023 0.00013 -0.00010 2.10049 D51 0.00366 0.00003 -0.00015 0.00012 -0.00003 0.00363 D52 -3.11856 -0.00000 -0.00021 0.00022 0.00002 -3.11854 D53 -3.13716 0.00005 -0.00007 0.00004 -0.00003 -3.13719 D54 0.02381 0.00002 -0.00013 0.00014 0.00002 0.02383 D55 -0.00526 -0.00003 0.00010 -0.00005 0.00005 -0.00521 D56 3.13369 -0.00005 0.00023 -0.00015 0.00007 3.13376 D57 3.11694 0.00000 0.00016 -0.00016 0.00000 3.11695 D58 -0.02729 -0.00002 0.00029 -0.00026 0.00002 -0.02727 D59 -0.56090 0.00001 0.00105 0.00098 0.00202 -0.55888 D60 1.52615 0.00001 0.00103 0.00100 0.00203 1.52817 D61 -2.66898 0.00002 0.00116 0.00089 0.00204 -2.66694 D62 2.60071 -0.00001 0.00098 0.00109 0.00207 2.60278 D63 -1.59542 -0.00001 0.00096 0.00111 0.00208 -1.59335 D64 0.49263 -0.00001 0.00110 0.00100 0.00209 0.49473 D65 0.00631 -0.00007 0.00006 -0.00004 0.00001 0.00633 D66 3.13932 -0.00005 -0.00003 -0.00000 -0.00003 3.13928 D67 -3.13264 -0.00005 -0.00007 0.00006 -0.00001 -3.13265 D68 0.00037 -0.00003 -0.00016 0.00010 -0.00006 0.00031 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003215 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-1.313255D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050296 -0.708615 1.835622 2 6 0 0.065046 -0.091684 1.265621 3 6 0 1.399944 -0.164513 1.926704 4 6 0 1.843019 0.869608 2.754098 5 6 0 3.081005 0.797305 3.381163 6 6 0 3.907956 -0.314372 3.199101 7 6 0 3.462866 -1.352314 2.373890 8 6 0 2.228064 -1.279156 1.749635 9 1 0 1.895716 -2.090420 1.112624 10 1 0 4.106303 -2.211775 2.235756 11 6 0 5.249836 -0.440584 3.851931 12 8 0 5.939365 -1.425156 3.667142 13 6 0 5.738234 0.679757 4.749185 14 1 0 5.053351 0.836478 5.586582 15 1 0 6.722142 0.416730 5.131295 16 1 0 5.802355 1.621752 4.198392 17 1 0 3.394581 1.615769 4.016484 18 1 0 1.210665 1.736089 2.907279 19 6 0 -2.296124 -0.630689 1.223668 20 6 0 -2.472483 0.066464 0.027392 21 6 0 -1.354705 0.680703 -0.538708 22 6 0 -0.106501 0.607720 0.069814 23 1 0 0.745930 1.092232 -0.392449 24 1 0 -1.458922 1.223682 -1.472087 25 6 0 -3.831229 0.173444 -0.617808 26 1 0 -4.434643 -0.715759 -0.425693 27 1 0 -4.384641 1.033650 -0.227935 28 1 0 -3.749911 0.300707 -1.698778 29 1 0 -3.145727 -1.122213 1.685792 30 1 0 -0.940891 -1.256524 2.764534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396243 0.000000 3 C 2.511578 1.491405 0.000000 4 C 3.421353 2.510146 1.396532 0.000000 5 C 4.660917 3.789700 2.422088 1.389622 0.000000 6 C 5.157399 4.307655 2.816305 2.421529 1.397433 7 C 4.590502 3.789806 2.422084 2.775860 2.404429 8 C 3.328747 2.514559 1.399844 2.402997 2.775083 9 H 3.333332 2.714721 2.148868 3.385112 3.858775 10 H 5.386104 4.665588 3.407517 3.858246 3.379017 11 C 6.620348 5.804548 4.313279 3.811593 2.541224 12 O 7.261078 6.484834 5.022418 4.783267 3.631988 13 C 7.516686 6.701896 5.244040 4.380539 2.991015 14 H 7.328815 6.664486 5.267265 4.281390 2.958979 15 H 8.516963 7.714845 6.239634 5.446284 4.057792 16 H 7.613942 6.667362 5.266168 4.281127 2.958601 17 H 5.469538 4.644184 3.393399 2.134881 1.082518 18 H 3.498138 2.710763 2.147007 1.083570 2.145705 19 C 1.390197 2.422274 3.791108 4.661074 5.967200 20 C 2.427562 2.827945 4.319308 5.167544 6.528640 21 C 2.767727 2.422370 3.792194 4.593875 5.920684 22 C 2.396157 1.395905 2.512720 3.327851 4.600128 23 H 3.381388 2.148129 2.717648 3.339748 4.447438 24 H 3.852491 3.398192 4.653168 5.374831 6.659337 25 C 3.811946 4.335730 5.827000 6.637129 8.009991 26 H 4.070307 4.847392 6.315065 7.213425 8.559584 27 H 4.290876 4.826676 6.288044 6.906749 8.295621 28 H 4.560552 4.847219 6.315185 7.171654 8.527240 29 H 2.141107 3.398175 4.651704 5.476880 6.732832 30 H 1.083997 2.148372 2.715503 3.502956 4.557861 6 7 8 9 10 6 C 0.000000 7 C 1.398714 0.000000 8 C 2.419462 1.385562 0.000000 9 H 3.399536 2.142791 1.083692 0.000000 10 H 2.137175 1.082482 2.152643 2.482509 0.000000 11 C 1.497584 2.491810 3.775441 4.634208 2.656465 12 O 2.362102 2.794790 4.179940 4.828999 2.455148 13 C 2.596339 3.866347 5.015569 5.971885 4.164311 14 H 2.887292 4.200220 5.213475 6.209163 4.627827 15 H 3.491064 4.621220 5.874384 6.762389 4.704869 16 H 2.887197 4.200843 5.214137 6.209993 4.628656 17 H 2.158035 3.392977 3.857455 4.941138 4.281079 18 H 3.400724 3.859422 3.386287 4.281618 4.941790 19 C 6.518665 5.916901 4.600590 4.440121 6.671974 20 C 7.135458 6.538145 5.183817 4.991096 7.303949 21 C 6.531231 5.985430 4.681217 4.579438 6.773971 22 C 5.172867 4.678769 3.439811 3.517995 5.512584 23 H 4.987602 4.583686 3.522602 3.703583 5.395927 24 H 7.279353 6.756573 5.498868 5.377508 7.518124 25 C 8.643016 8.030069 6.665573 6.396669 8.765644 26 H 9.104899 8.403185 7.031439 6.658044 9.070233 27 H 9.073527 8.604980 7.279267 7.141414 9.417998 28 H 9.111008 8.446493 7.079810 6.744966 9.138557 29 H 7.259280 6.648302 5.376461 5.165471 7.354015 30 H 4.958610 4.422087 3.327583 3.386817 5.163940 11 12 13 14 15 11 C 0.000000 12 O 1.216133 0.000000 13 C 1.516167 2.375275 0.000000 14 H 2.162986 3.095846 1.093096 0.000000 15 H 2.130597 2.479723 1.087780 1.779982 0.000000 16 H 2.162993 3.095908 1.093087 1.762025 1.779998 17 H 2.774462 3.980602 2.627867 2.413302 3.708526 18 H 4.684567 5.738594 5.000734 4.770136 6.087966 19 C 7.992835 8.626994 8.871159 8.671931 9.884116 20 C 8.632404 9.286113 9.491435 9.388061 10.522054 21 C 8.009678 8.679128 8.847123 8.866037 9.871882 22 C 6.640309 7.322968 7.487499 7.557191 8.502084 23 H 6.375692 7.056152 7.178415 7.373473 8.165975 24 H 8.724813 9.389497 9.528858 9.611682 10.544459 25 C 10.140085 10.787994 10.983423 10.856787 12.020191 26 H 10.590699 11.174729 11.498446 11.339265 12.515450 27 H 10.566069 11.304975 11.285813 11.087073 12.347573 28 H 10.599779 11.209539 11.478014 11.439447 12.503089 29 H 8.697255 9.303570 9.568502 9.288569 10.564784 30 H 6.338240 6.941258 7.231787 6.948062 8.192888 16 17 18 19 20 16 H 0.000000 17 H 2.414643 0.000000 18 H 4.771127 2.452407 0.000000 19 C 8.916716 6.725363 4.553433 0.000000 20 C 9.396227 7.261930 4.964572 1.395779 0.000000 21 C 8.634187 6.646791 4.423775 2.389976 1.395416 22 C 7.279285 5.371214 3.325560 2.767578 2.427473 23 H 6.850083 5.169925 3.393926 3.851543 3.403917 24 H 9.221655 7.337208 5.154425 3.377380 2.148231 25 C 10.867350 8.704555 6.347345 2.528677 1.507952 26 H 11.473545 9.298693 6.999269 2.702016 2.160378 27 H 11.122640 8.880892 6.452165 3.039585 2.158006 28 H 11.303431 9.243233 6.919783 3.394361 2.160175 29 H 9.690751 7.463531 5.351642 1.084886 2.148604 30 H 7.470729 5.349184 3.688537 2.145366 3.404117 21 22 23 24 25 21 C 0.000000 22 C 1.390553 0.000000 23 H 2.145557 1.084010 0.000000 24 H 1.084843 2.141473 2.458509 0.000000 25 C 2.529178 3.812482 4.673900 2.731416 0.000000 26 H 3.383622 4.553014 5.487101 3.702876 1.091650 27 H 3.066214 4.309588 5.133542 3.184943 1.094633 28 H 2.688340 4.061602 4.748220 2.480303 1.091469 29 H 3.377375 3.852395 4.936380 4.280272 2.730423 30 H 3.851687 3.381292 4.281187 4.936469 4.673232 26 27 28 29 30 26 H 0.000000 27 H 1.761262 0.000000 28 H 1.767147 1.761667 0.000000 29 H 2.506966 3.137675 3.720894 0.000000 30 H 4.761961 5.104819 5.498792 2.458256 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2318676 0.1973377 0.1933823 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5261228016 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.45D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000032 0.000098 0.000027 Rot= 1.000000 -0.000032 -0.000006 -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) = -655.455667959 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0043 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 0.000212242 -0.000855639 -0.000518466 2 6 -0.000108369 0.001489079 0.000381784 3 6 -0.000525784 -0.001098660 0.000944059 4 6 0.000422629 0.000464311 -0.000806922 5 6 0.000001329 0.000000067 -0.000001427 6 6 -0.000001254 0.000000699 0.000001210 7 6 0.000000910 -0.000001567 -0.000000659 8 6 -0.000001326 0.000001843 0.000001213 9 1 -0.000000974 -0.000000798 0.000000582 10 1 -0.000000080 -0.000000204 0.000001348 11 6 0.000001395 0.000000847 0.000001367 12 8 -0.000001886 -0.000000949 -0.000000650 13 6 -0.000000153 0.000000423 -0.000001536 14 1 0.000000243 0.000001420 0.000000243 15 1 -0.000000328 0.000000461 -0.000000114 16 1 0.000000335 0.000000531 -0.000000307 17 1 0.000000582 0.000000409 -0.000000853 18 1 0.000000518 0.000000418 -0.000000834 19 6 -0.000000427 -0.000001109 0.000000815 20 6 0.000001468 0.000000995 -0.000000671 21 6 -0.000003004 -0.000001243 0.000000155 22 6 0.000002218 -0.000000292 -0.000000172 23 1 -0.000000007 -0.000000460 -0.000000162 24 1 0.000000952 -0.000001037 -0.000000674 25 6 -0.000002497 -0.000001272 0.000001819 26 1 0.000000764 0.000000245 -0.000000401 27 1 0.000001122 0.000000375 -0.000001119 28 1 -0.000000310 -0.000000572 -0.000001061 29 1 -0.000000163 0.000001291 0.000000366 30 1 -0.000000144 0.000000387 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489079 RMS 0.000275701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946951 RMS 0.000121045 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 23 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.28D-08 DEPred=-1.31D-08 R= 9.74D-01 Trust test= 9.74D-01 RLast= 5.08D-03 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00002 0.00137 0.00420 0.00998 0.01606 Eigenvalues --- 0.01625 0.01778 0.01795 0.01862 0.02073 Eigenvalues --- 0.02140 0.02160 0.02172 0.02226 0.02290 Eigenvalues --- 0.02396 0.02494 0.02520 0.02627 0.02651 Eigenvalues --- 0.02734 0.03562 0.06509 0.06753 0.06892 Eigenvalues --- 0.07134 0.12233 0.12469 0.12820 0.13547 Eigenvalues --- 0.14317 0.14488 0.14924 0.15291 0.15802 Eigenvalues --- 0.15848 0.15949 0.16000 0.16050 0.16093 Eigenvalues --- 0.17991 0.19378 0.20119 0.20338 0.20790 Eigenvalues --- 0.22261 0.22498 0.22964 0.23236 0.23726 Eigenvalues --- 0.26150 0.27977 0.30212 0.30545 0.31790 Eigenvalues --- 0.32061 0.32839 0.33531 0.34010 0.34218 Eigenvalues --- 0.34497 0.34533 0.34604 0.35150 0.35375 Eigenvalues --- 0.35395 0.35586 0.35694 0.35731 0.35897 Eigenvalues --- 0.36023 0.36308 0.42145 0.42519 0.43040 Eigenvalues --- 0.43935 0.45409 0.45838 0.46214 0.47374 Eigenvalues --- 0.47996 0.50330 0.891681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.02D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41415 0.41138 0.40796 0.40654 0.40518 D61 A39 A38 A51 A49 1 0.40376 -0.00694 0.00691 -0.00609 0.00476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.39559909D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.90077 -1.12526 0.22931 -0.00481 Iteration 1 RMS(Cart)= 0.00040825 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63852 -0.00000 -0.00003 0.00001 -0.00002 2.63850 R2 2.62709 0.00000 0.00003 -0.00001 0.00002 2.62711 R3 2.04846 0.00000 0.00000 -0.00000 0.00000 2.04846 R4 2.81835 -0.00000 -0.00002 0.00001 -0.00000 2.81834 R5 2.63788 -0.00000 0.00001 0.00000 0.00001 2.63789 R6 2.63906 -0.00000 -0.00002 0.00001 -0.00000 2.63906 R7 2.64532 -0.00000 -0.00001 0.00000 -0.00001 2.64532 R8 2.62600 0.00000 -0.00000 0.00000 0.00000 2.62601 R9 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R10 2.64077 0.00000 0.00000 -0.00001 -0.00000 2.64076 R11 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R12 2.64319 0.00000 0.00000 -0.00000 0.00000 2.64319 R13 2.83002 -0.00000 0.00002 -0.00002 -0.00000 2.83002 R14 2.61833 0.00000 -0.00000 0.00000 0.00000 2.61833 R15 2.04559 0.00000 -0.00001 0.00001 -0.00000 2.04559 R16 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R17 2.29816 -0.00000 0.00001 -0.00001 -0.00000 2.29816 R18 2.86514 0.00000 -0.00004 0.00004 -0.00000 2.86514 R19 2.06565 0.00000 0.00000 0.00000 0.00000 2.06566 R20 2.05561 -0.00000 0.00000 -0.00001 -0.00000 2.05560 R21 2.06563 0.00000 -0.00000 0.00000 -0.00000 2.06563 R22 2.63764 0.00000 -0.00003 0.00001 -0.00001 2.63763 R23 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R24 2.63695 -0.00000 0.00000 0.00001 0.00001 2.63696 R25 2.84962 0.00000 0.00001 -0.00001 0.00001 2.84962 R26 2.62776 0.00000 -0.00001 0.00001 -0.00001 2.62776 R27 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05006 R28 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R29 2.06292 -0.00000 -0.00002 0.00001 -0.00001 2.06291 R30 2.06856 -0.00000 -0.00000 0.00000 -0.00000 2.06856 R31 2.06258 0.00000 0.00000 0.00001 0.00001 2.06259 A1 2.10760 -0.00000 -0.00001 0.00001 -0.00000 2.10760 A2 2.08581 0.00000 0.00003 -0.00003 0.00000 2.08581 A3 2.08978 0.00000 -0.00002 0.00002 -0.00000 2.08977 A4 2.10884 -0.00000 0.00001 -0.00001 0.00000 2.10884 A5 2.06342 0.00000 0.00001 -0.00001 0.00000 2.06342 A6 2.11085 -0.00000 -0.00003 0.00002 -0.00001 2.11085 A7 2.10648 -0.00000 -0.00003 0.00002 -0.00001 2.10647 A8 2.10867 -0.00000 0.00000 -0.00000 0.00000 2.10867 A9 2.06790 0.00001 0.00003 -0.00002 0.00001 2.06791 A10 2.10769 -0.00000 -0.00002 0.00001 -0.00001 2.10768 A11 2.08374 0.00000 -0.00001 0.00001 0.00000 2.08374 A12 2.09176 0.00000 0.00003 -0.00002 0.00000 2.09177 A13 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A14 2.07551 0.00000 0.00001 -0.00000 0.00000 2.07551 A15 2.10193 0.00000 -0.00001 0.00001 -0.00000 2.10193 A16 2.07018 0.00000 0.00000 0.00000 0.00001 2.07018 A17 2.14181 0.00000 -0.00002 0.00002 0.00000 2.14182 A18 2.07119 -0.00000 0.00002 -0.00003 -0.00001 2.07118 A19 2.10624 -0.00000 -0.00001 -0.00000 -0.00001 2.10623 A20 2.06612 0.00000 -0.00000 0.00000 -0.00000 2.06612 A21 2.11083 0.00000 0.00001 0.00000 0.00001 2.11084 A22 2.10862 -0.00000 -0.00001 0.00001 -0.00000 2.10862 A23 2.08176 0.00000 -0.00002 0.00002 -0.00000 2.08175 A24 2.09280 0.00000 0.00003 -0.00003 0.00001 2.09281 A25 2.10601 -0.00000 0.00006 -0.00008 -0.00002 2.10600 A26 2.07640 0.00000 -0.00001 0.00001 0.00000 2.07640 A27 2.10077 0.00000 -0.00005 0.00006 0.00001 2.10078 A28 1.93636 0.00000 -0.00001 0.00002 0.00000 1.93636 A29 1.89713 -0.00000 0.00002 -0.00002 -0.00000 1.89713 A30 1.93638 0.00000 -0.00001 0.00002 0.00001 1.93638 A31 1.90952 -0.00000 0.00000 -0.00001 -0.00001 1.90952 A32 1.87467 -0.00000 -0.00000 -0.00000 -0.00000 1.87466 A33 1.90956 -0.00000 0.00001 -0.00000 0.00000 1.90956 A34 2.11589 0.00000 -0.00000 0.00000 0.00000 2.11589 A35 2.08162 0.00000 -0.00003 0.00003 0.00000 2.08162 A36 2.08567 -0.00000 0.00003 -0.00003 -0.00000 2.08567 A37 2.05595 -0.00000 0.00001 -0.00001 -0.00000 2.05595 A38 2.11296 0.00000 0.00002 0.00000 0.00002 2.11299 A39 2.11410 0.00000 -0.00003 0.00001 -0.00002 2.11408 A40 2.11577 0.00000 -0.00001 0.00001 -0.00000 2.11577 A41 2.08565 0.00000 0.00003 -0.00002 0.00001 2.08566 A42 2.08176 -0.00000 -0.00002 0.00001 -0.00001 2.08175 A43 2.10772 -0.00000 -0.00000 -0.00000 -0.00000 2.10771 A44 2.08589 0.00000 -0.00001 0.00001 0.00000 2.08589 A45 2.08955 0.00000 0.00001 -0.00000 0.00000 2.08955 A46 1.94440 -0.00000 -0.00003 0.00003 0.00000 1.94440 A47 1.93789 -0.00000 -0.00003 0.00003 -0.00001 1.93788 A48 1.94431 0.00000 -0.00001 0.00001 0.00000 1.94431 A49 1.87336 0.00000 0.00005 -0.00001 0.00004 1.87340 A50 1.88646 -0.00000 0.00004 -0.00004 -0.00000 1.88646 A51 1.87421 -0.00000 -0.00000 -0.00003 -0.00003 1.87418 D1 3.13248 0.00019 -0.00001 -0.00000 -0.00001 3.13248 D2 0.00398 -0.00017 0.00005 -0.00003 0.00002 0.00400 D3 -0.01216 0.00021 -0.00006 0.00004 -0.00002 -0.01218 D4 -3.14067 -0.00014 0.00000 0.00001 0.00001 -3.14066 D5 -0.00313 0.00007 -0.00006 0.00005 -0.00001 -0.00314 D6 3.13769 0.00005 -0.00003 0.00004 0.00000 3.13769 D7 3.14153 0.00005 -0.00001 0.00001 -0.00000 3.14152 D8 -0.00084 0.00002 0.00002 -0.00000 0.00001 -0.00083 D9 -1.67552 -0.00095 -0.00000 0.00000 -0.00000 -1.67552 D10 1.44823 -0.00058 0.00003 -0.00001 0.00001 1.44824 D11 1.45263 -0.00058 -0.00006 0.00003 -0.00003 1.45260 D12 -1.70681 -0.00021 -0.00004 0.00002 -0.00002 -1.70683 D13 -0.00555 0.00017 -0.00002 0.00000 -0.00002 -0.00557 D14 -3.13853 0.00014 -0.00001 -0.00002 -0.00003 -3.13856 D15 -3.13404 -0.00019 0.00004 -0.00003 0.00001 -3.13403 D16 0.01617 -0.00022 0.00005 -0.00005 -0.00000 0.01617 D17 3.13055 0.00019 -0.00001 0.00003 0.00002 3.13057 D18 -0.00970 0.00021 0.00001 -0.00000 0.00000 -0.00970 D19 0.00640 -0.00017 -0.00003 0.00004 0.00000 0.00641 D20 -3.13386 -0.00014 -0.00002 0.00001 -0.00001 -3.13386 D21 -3.13094 -0.00019 -0.00007 0.00006 -0.00001 -3.13095 D22 0.01436 -0.00021 0.00004 -0.00005 -0.00001 0.01435 D23 -0.00681 0.00017 -0.00004 0.00005 0.00000 -0.00681 D24 3.13849 0.00014 0.00006 -0.00006 0.00000 3.13849 D25 -0.00259 0.00007 0.00012 -0.00014 -0.00002 -0.00261 D26 -3.14118 0.00005 -0.00003 0.00002 -0.00001 -3.14119 D27 3.13766 0.00005 0.00011 -0.00012 -0.00001 3.13765 D28 -0.00093 0.00002 -0.00004 0.00005 0.00001 -0.00092 D29 -0.00095 0.00003 -0.00013 0.00016 0.00003 -0.00092 D30 -3.14148 -0.00000 -0.00009 0.00011 0.00002 -3.14147 D31 3.13759 0.00005 0.00002 -0.00001 0.00001 3.13760 D32 -0.00294 0.00002 0.00006 -0.00006 0.00000 -0.00294 D33 0.00055 -0.00003 0.00006 -0.00008 -0.00002 0.00053 D34 -3.14125 -0.00005 0.00000 -0.00001 -0.00001 -3.14126 D35 3.14112 0.00000 0.00002 -0.00003 -0.00001 3.14111 D36 -0.00067 -0.00002 -0.00004 0.00004 0.00000 -0.00067 D37 -3.14129 0.00002 0.00003 -0.00003 -0.00000 -3.14129 D38 0.00027 0.00002 0.00002 -0.00002 0.00000 0.00027 D39 0.00137 -0.00002 0.00007 -0.00008 -0.00001 0.00135 D40 -3.14027 -0.00002 0.00006 -0.00007 -0.00001 -3.14028 D41 0.00340 -0.00007 0.00003 -0.00003 0.00000 0.00340 D42 3.14126 -0.00005 -0.00008 0.00008 0.00001 3.14127 D43 -3.13798 -0.00005 0.00009 -0.00009 -0.00001 -3.13799 D44 -0.00012 -0.00002 -0.00002 0.00002 -0.00001 -0.00012 D45 1.04133 0.00000 -0.00001 0.00002 0.00001 1.04134 D46 -3.14149 -0.00000 -0.00001 0.00001 0.00000 -3.14148 D47 -1.04106 -0.00000 0.00001 0.00000 0.00001 -1.04105 D48 -2.10030 0.00000 -0.00002 0.00004 0.00002 -2.10028 D49 0.00007 -0.00000 -0.00002 0.00002 0.00001 0.00007 D50 2.10049 0.00000 -0.00000 0.00002 0.00001 2.10050 D51 0.00363 0.00003 0.00003 -0.00003 0.00000 0.00363 D52 -3.11854 -0.00000 0.00009 -0.00008 0.00001 -3.11853 D53 -3.13719 0.00005 -0.00000 -0.00001 -0.00002 -3.13720 D54 0.02383 0.00002 0.00006 -0.00007 -0.00000 0.02382 D55 -0.00521 -0.00003 0.00001 -0.00001 0.00000 -0.00521 D56 3.13376 -0.00005 -0.00002 0.00002 -0.00000 3.13376 D57 3.11695 0.00000 -0.00005 0.00004 -0.00001 3.11693 D58 -0.02727 -0.00002 -0.00008 0.00007 -0.00001 -0.02728 D59 -0.55888 0.00001 0.00145 0.00008 0.00153 -0.55736 D60 1.52817 0.00001 0.00146 0.00011 0.00157 1.52974 D61 -2.66694 0.00001 0.00143 0.00010 0.00153 -2.66541 D62 2.60278 -0.00001 0.00151 0.00003 0.00154 2.60432 D63 -1.59335 -0.00001 0.00153 0.00005 0.00158 -1.59177 D64 0.49473 -0.00001 0.00149 0.00005 0.00154 0.49627 D65 0.00633 -0.00007 -0.00001 0.00002 0.00001 0.00633 D66 3.13928 -0.00005 -0.00002 0.00004 0.00002 3.13931 D67 -3.13265 -0.00005 0.00001 -0.00001 0.00001 -3.13264 D68 0.00031 -0.00002 0.00000 0.00002 0.00002 0.00033 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002712 0.001800 NO RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-2.502867D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3902 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4914 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3959 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3965 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3998 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3896 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3974 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3987 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4976 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3856 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2161 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3958 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3954 -DE/DX = 0.0 ! ! R25 R(20,25) 1.508 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3906 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.084 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0946 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.7565 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.508 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.7353 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8276 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.225 -DE/DX = 0.0 ! ! A6 A(3,2,22) 120.9431 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6925 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.8182 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.4817 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7616 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3892 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.8491 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6499 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.9181 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4318 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.6125 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7169 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.6706 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6784 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3802 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9414 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8148 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2761 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.9088 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6657 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9689 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3654 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.945 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6976 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9462 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4077 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4105 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.4099 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2318 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2681 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.5001 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7974 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.0638 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1292 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.225 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4991 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2758 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.7632 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.5127 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.7223 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4061 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0329 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4008 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3357 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.0864 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3844 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.4781 -DE/DX = 0.0002 ! ! D2 D(19,1,2,22) 0.2279 -DE/DX = -0.0002 ! ! D3 D(30,1,2,3) -0.6969 -DE/DX = 0.0002 ! ! D4 D(30,1,2,22) -179.9472 -DE/DX = -0.0001 ! ! D5 D(2,1,19,20) -0.1792 -DE/DX = 0.0001 ! ! D6 D(2,1,19,29) 179.7764 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) 179.9963 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -0.0482 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -96.0 -DE/DX = -0.0009 ! ! D10 D(1,2,3,8) 82.9772 -DE/DX = -0.0006 ! ! D11 D(22,2,3,4) 83.2298 -DE/DX = -0.0006 ! ! D12 D(22,2,3,8) -97.793 -DE/DX = -0.0002 ! ! D13 D(1,2,22,21) -0.318 -DE/DX = 0.0002 ! ! D14 D(1,2,22,23) -179.8242 -DE/DX = 0.0001 ! ! D15 D(3,2,22,21) -179.5674 -DE/DX = -0.0002 ! ! D16 D(3,2,22,23) 0.9264 -DE/DX = -0.0002 ! ! D17 D(2,3,4,5) 179.3675 -DE/DX = 0.0002 ! ! D18 D(2,3,4,18) -0.556 -DE/DX = 0.0002 ! ! D19 D(8,3,4,5) 0.3668 -DE/DX = -0.0002 ! ! D20 D(8,3,4,18) -179.5567 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -179.3895 -DE/DX = -0.0002 ! ! D22 D(2,3,8,9) 0.8229 -DE/DX = -0.0002 ! ! D23 D(4,3,8,7) -0.3902 -DE/DX = 0.0002 ! ! D24 D(4,3,8,9) 179.8222 -DE/DX = 0.0001 ! ! D25 D(3,4,5,6) -0.1486 -DE/DX = 0.0001 ! ! D26 D(3,4,5,17) -179.9764 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) 179.7746 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) -0.0532 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0545 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -179.9937 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 179.7708 -DE/DX = 0.0001 ! ! D32 D(17,5,6,11) -0.1685 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.0314 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.9804 -DE/DX = -0.0001 ! ! D35 D(11,6,7,8) 179.9731 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.0386 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -179.9825 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0152 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.0783 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.9241 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.1948 -DE/DX = -0.0001 ! ! D42 D(6,7,8,9) 179.9811 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.7931 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -0.0069 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.664 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9939 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6484 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3383 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0038 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3493 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.2077 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.6794 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.7477 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 1.3651 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.2985 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.5512 -DE/DX = -0.0001 ! ! D57 D(25,20,21,22) 178.5878 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.5624 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -32.0217 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 87.558 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.8044 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.1284 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -91.292 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 28.3457 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.3626 -DE/DX = -0.0001 ! ! D66 D(20,21,22,23) 179.8678 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.4875 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0177 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03629257 RMS(Int)= 0.01317133 Iteration 2 RMS(Cart)= 0.00167008 RMS(Int)= 0.01315654 Iteration 3 RMS(Cart)= 0.00001771 RMS(Int)= 0.01315653 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.01315653 Iteration 1 RMS(Cart)= 0.02227507 RMS(Int)= 0.00778688 Iteration 2 RMS(Cart)= 0.01311305 RMS(Int)= 0.00867481 Iteration 3 RMS(Cart)= 0.00773351 RMS(Int)= 0.00988467 Iteration 4 RMS(Cart)= 0.00456606 RMS(Int)= 0.01076238 Iteration 5 RMS(Cart)= 0.00269778 RMS(Int)= 0.01132445 Iteration 6 RMS(Cart)= 0.00159460 RMS(Int)= 0.01166959 Iteration 7 RMS(Cart)= 0.00094276 RMS(Int)= 0.01187774 Iteration 8 RMS(Cart)= 0.00055747 RMS(Int)= 0.01200219 Iteration 9 RMS(Cart)= 0.00032967 RMS(Int)= 0.01207624 Iteration 10 RMS(Cart)= 0.00019496 RMS(Int)= 0.01212019 Iteration 11 RMS(Cart)= 0.00011530 RMS(Int)= 0.01214624 Iteration 12 RMS(Cart)= 0.00006819 RMS(Int)= 0.01216166 Iteration 13 RMS(Cart)= 0.00004033 RMS(Int)= 0.01217079 Iteration 14 RMS(Cart)= 0.00002385 RMS(Int)= 0.01217619 Iteration 15 RMS(Cart)= 0.00001411 RMS(Int)= 0.01217939 Iteration 16 RMS(Cart)= 0.00000834 RMS(Int)= 0.01218128 Iteration 17 RMS(Cart)= 0.00000493 RMS(Int)= 0.01218239 Iteration 18 RMS(Cart)= 0.00000292 RMS(Int)= 0.01218306 Iteration 19 RMS(Cart)= 0.00000173 RMS(Int)= 0.01218345 Iteration 20 RMS(Cart)= 0.00000102 RMS(Int)= 0.01218368 Iteration 21 RMS(Cart)= 0.00000060 RMS(Int)= 0.01218381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024236 -0.642108 1.852019 2 6 0 0.098448 -0.127006 1.199002 3 6 0 1.442215 -0.164719 1.844981 4 6 0 1.828802 0.831688 2.745061 5 6 0 3.054342 0.767054 3.396977 6 6 0 3.919304 -0.308946 3.182540 7 6 0 3.521174 -1.322591 2.305226 8 6 0 2.298530 -1.256588 1.656655 9 1 0 1.999274 -2.054317 0.986821 10 1 0 4.188994 -2.160314 2.149903 11 6 0 5.249388 -0.426350 3.860718 12 8 0 5.971438 -1.381820 3.648730 13 6 0 5.684554 0.666020 4.818199 14 1 0 4.976716 0.765465 5.645417 15 1 0 6.666971 0.414011 5.211435 16 1 0 5.733430 1.633402 4.311372 17 1 0 3.326061 1.561235 4.080871 18 1 0 1.162934 1.666030 2.931912 19 6 0 -2.286896 -0.552827 1.277099 20 6 0 -2.477707 0.071707 0.043737 21 6 0 -1.358124 0.607416 -0.593916 22 6 0 -0.093290 0.522426 -0.022285 23 1 0 0.758210 0.954273 -0.536116 24 1 0 -1.474732 1.101939 -1.552571 25 6 0 -3.853076 0.192744 -0.562741 26 1 0 -4.483517 -0.657353 -0.293906 27 1 0 -4.358878 1.098047 -0.211586 28 1 0 -3.804536 0.247665 -1.652008 29 1 0 -3.139222 -0.973738 1.800679 30 1 0 -0.906264 -1.124127 2.816023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397205 0.000000 3 C 2.512237 1.491450 0.000000 4 C 3.333080 2.510680 1.397289 0.000000 5 C 4.583386 3.790481 2.424014 1.389648 0.000000 6 C 5.130289 4.308882 2.818835 2.421287 1.397111 7 C 4.618355 3.790541 2.423749 2.774616 2.403429 8 C 3.384750 2.515107 1.400329 2.401285 2.774005 9 H 3.447393 2.715269 2.148799 3.383709 3.857739 10 H 5.437964 4.665953 3.408837 3.857045 3.378182 11 C 6.590886 5.805731 4.315809 3.811530 2.541160 12 O 7.260496 6.485964 5.024808 4.783060 3.631871 13 C 7.450992 6.703138 5.246674 4.380887 2.991337 14 H 7.237579 6.660676 5.272688 4.280866 2.958210 15 H 8.459061 7.716074 6.242275 5.446589 4.058076 16 H 7.542706 6.673747 5.266008 4.282779 2.960437 17 H 5.361677 4.644654 3.395142 2.135044 1.082712 18 H 3.358181 2.711288 2.147337 1.083706 2.145196 19 C 1.390257 2.424312 3.792017 4.583750 5.896168 20 C 2.427342 2.830318 4.320436 5.140110 6.506250 21 C 2.766838 2.423950 3.792930 4.621208 5.951686 22 C 2.394957 1.396448 2.513290 3.383531 4.653899 23 H 3.380641 2.148274 2.718387 3.453594 4.558124 24 H 3.851738 3.399464 4.653641 5.427340 6.717343 25 C 3.811873 4.338263 5.827951 6.605568 7.982582 26 H 4.070854 4.848138 6.319164 7.162257 8.512982 27 H 4.290273 4.833039 6.283051 6.862950 8.251491 28 H 4.560698 4.847878 6.318813 7.170062 8.532656 29 H 2.141443 3.400218 4.652531 5.369607 6.628632 30 H 1.084234 2.149059 2.716384 3.363158 4.427242 6 7 8 9 10 6 C 0.000000 7 C 1.398451 0.000000 8 C 2.419351 1.385589 0.000000 9 H 3.399119 2.142380 1.083791 0.000000 10 H 2.136969 1.082538 2.152642 2.481706 0.000000 11 C 1.497609 2.491893 3.775546 4.633875 2.656681 12 O 2.362127 2.795050 4.180227 4.828674 2.455533 13 C 2.596545 3.866500 5.015669 5.971681 4.164693 14 H 2.887602 4.199459 5.212638 6.206355 4.625938 15 H 3.491240 4.621458 5.874575 6.762203 4.705368 16 H 2.887565 4.201975 5.215180 6.212554 4.631361 17 H 2.157896 3.392262 3.856523 4.940215 4.280563 18 H 3.400135 3.858223 3.384901 4.280633 4.940595 19 C 6.496699 5.948382 4.654619 4.550823 6.729261 20 C 7.135736 6.560866 5.213282 5.045071 7.339125 21 C 6.553822 5.994790 4.680887 4.566802 6.779336 22 C 5.202210 4.678220 3.421189 3.469398 5.500314 23 H 5.041491 4.570700 3.474009 3.593214 5.355897 24 H 7.314882 6.761658 5.486283 5.336590 7.511885 25 C 8.642263 8.056118 6.698398 6.457587 8.807395 26 H 9.100245 8.442340 7.082368 6.754136 9.134744 27 H 9.056932 8.619109 7.304500 7.197200 9.447733 28 H 9.129094 8.472982 7.103340 6.778403 9.173299 29 H 7.223176 6.688582 5.447008 5.313582 7.431868 30 H 4.907643 4.461223 3.410629 3.557160 5.242047 11 12 13 14 15 11 C 0.000000 12 O 1.216231 0.000000 13 C 1.516381 2.375628 0.000000 14 H 2.163313 3.096298 1.093258 0.000000 15 H 2.130770 2.480084 1.087789 1.780119 0.000000 16 H 2.163322 3.096337 1.093202 1.762273 1.780035 17 H 2.774554 3.980746 2.628222 2.409505 3.708905 18 H 4.683998 5.738024 5.000314 4.766451 6.087544 19 C 7.967851 8.632030 8.807326 8.577887 9.827792 20 C 8.632809 9.300363 9.474766 9.350322 10.509395 21 C 8.035649 8.699401 8.882215 8.892944 9.906647 22 C 6.672488 7.340533 7.538858 7.608342 8.550128 23 H 6.434978 7.081526 7.281528 7.486173 8.260731 24 H 8.766594 9.416371 9.593338 9.671889 10.607184 25 C 10.139286 10.804481 10.961063 10.808999 12.002560 26 H 10.585069 11.197112 11.457513 11.260371 12.481585 27 H 10.546384 11.303415 11.240814 11.025806 12.306356 28 H 10.621581 11.239337 11.492668 11.429388 12.521460 29 H 8.655181 9.305157 9.468540 9.147419 10.474756 30 H 6.282542 6.932719 7.117037 6.795990 8.090596 16 17 18 19 20 16 H 0.000000 17 H 2.419456 0.000000 18 H 4.774244 2.451572 0.000000 19 C 8.849409 6.620852 4.423015 0.000000 20 C 9.384794 7.225016 4.913012 1.395575 0.000000 21 C 8.683585 6.686180 4.461823 2.389451 1.395368 22 C 7.346122 5.441229 3.407815 2.767034 2.427540 23 H 6.979410 5.317784 3.563371 3.851203 3.403867 24 H 9.307303 7.415810 5.233170 3.377113 2.148380 25 C 10.850510 8.658863 6.288365 2.528598 1.508014 26 H 11.438625 9.222272 6.905535 2.702614 2.160741 27 H 11.072417 8.814648 6.379231 3.038861 2.158094 28 H 11.333797 9.243202 6.906507 3.394655 2.160321 29 H 9.582521 7.309258 5.172679 1.085247 2.148814 30 H 7.343403 5.169486 3.475627 2.144951 3.403677 21 22 23 24 25 21 C 0.000000 22 C 1.390609 0.000000 23 H 2.145349 1.084235 0.000000 24 H 1.084975 2.141494 2.457848 0.000000 25 C 2.529369 3.812712 4.673819 2.731834 0.000000 26 H 3.384926 4.554091 5.489235 3.705688 1.091967 27 H 3.064542 4.308412 5.129384 3.180653 1.094861 28 H 2.689593 4.062615 4.750069 2.483477 1.091729 29 H 3.377342 3.852195 4.936376 4.280566 2.730572 30 H 3.850988 3.380541 4.281011 4.935904 4.672676 26 27 28 29 30 26 H 0.000000 27 H 1.761744 0.000000 28 H 1.767628 1.762175 0.000000 29 H 2.508887 3.135134 3.722299 0.000000 30 H 4.763011 5.101472 5.499554 2.457568 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2255829 0.1971098 0.1936307 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4223607920 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.11D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 9.27D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.013155 0.001868 -0.021472 Rot= 0.999999 -0.000848 -0.000228 -0.001260 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) = -655.454898762 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0043 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 0.001092217 -0.002376950 -0.000721260 2 6 -0.001650080 0.008987013 0.001212387 3 6 -0.002023527 -0.006881749 0.006469669 4 6 0.000439018 0.001626285 -0.002316427 5 6 -0.000199963 0.000117388 0.000043344 6 6 0.000076012 -0.000132514 0.000003818 7 6 0.000137449 -0.000111592 -0.000131123 8 6 0.001042790 0.001498986 -0.002681661 9 1 0.000072434 0.000038462 -0.000038498 10 1 -0.000100184 -0.000053958 0.000113933 11 6 0.000134573 -0.000091389 0.000027589 12 8 -0.000101758 0.000183266 0.000041742 13 6 -0.000063664 -0.000009971 -0.000027069 14 1 0.000068794 -0.000012023 -0.000080432 15 1 -0.000010806 -0.000006507 0.000003220 16 1 -0.000027777 -0.000067652 0.000020465 17 1 -0.000090830 -0.000076259 -0.000086911 18 1 0.000137797 0.000092506 -0.000227420 19 6 0.000094894 -0.000023412 0.000147153 20 6 0.000014260 0.000129334 -0.000093706 21 6 -0.000038158 0.000020057 -0.000102104 22 6 0.000812203 -0.002728820 -0.001349232 23 1 -0.000098167 -0.000111401 -0.000018985 24 1 -0.000026270 0.000078541 0.000138490 25 6 -0.000130975 -0.000033206 -0.000075760 26 1 0.000137122 0.000164539 -0.000067215 27 1 0.000051017 -0.000117662 -0.000066798 28 1 -0.000036064 -0.000009138 0.000177995 29 1 0.000228568 0.000075327 -0.000089285 30 1 0.000059075 -0.000167499 -0.000225920 ------------------------------------------------------------------- Cartesian Forces: Max 0.008987013 RMS 0.001545745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002089996 RMS 0.000454191 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 24 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00002 0.00137 0.00420 0.01001 0.01607 Eigenvalues --- 0.01626 0.01780 0.01796 0.01862 0.02074 Eigenvalues --- 0.02140 0.02161 0.02174 0.02226 0.02293 Eigenvalues --- 0.02400 0.02496 0.02521 0.02627 0.02655 Eigenvalues --- 0.02734 0.03562 0.06509 0.06753 0.06894 Eigenvalues --- 0.07133 0.12229 0.12471 0.12819 0.13546 Eigenvalues --- 0.14319 0.14487 0.14924 0.15289 0.15802 Eigenvalues --- 0.15847 0.15948 0.15999 0.16050 0.16093 Eigenvalues --- 0.17938 0.19347 0.20090 0.20308 0.20786 Eigenvalues --- 0.22256 0.22491 0.22948 0.23234 0.23710 Eigenvalues --- 0.26149 0.27975 0.30212 0.30544 0.31788 Eigenvalues --- 0.32060 0.32837 0.33525 0.34010 0.34217 Eigenvalues --- 0.34497 0.34532 0.34604 0.35150 0.35375 Eigenvalues --- 0.35395 0.35586 0.35694 0.35732 0.35897 Eigenvalues --- 0.36023 0.36306 0.42145 0.42510 0.43031 Eigenvalues --- 0.43895 0.45408 0.45836 0.46213 0.47372 Eigenvalues --- 0.47995 0.50321 0.891681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37276833D-03 EMin= 2.01529292D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08371098 RMS(Int)= 0.00186342 Iteration 2 RMS(Cart)= 0.00421846 RMS(Int)= 0.00032318 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00032317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032317 Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000777 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000885 Iteration 4 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000964 Iteration 5 RMS(Cart)= 0.00000241 RMS(Int)= 0.00001015 Iteration 6 RMS(Cart)= 0.00000143 RMS(Int)= 0.00001045 Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64034 -0.00075 0.00000 -0.00232 -0.00216 2.63818 R2 2.62720 -0.00016 0.00000 0.00015 0.00015 2.62736 R3 2.04891 -0.00012 0.00000 -0.00052 -0.00052 2.04839 R4 2.81843 0.00013 0.00000 0.00258 0.00258 2.82101 R5 2.63890 -0.00025 0.00000 -0.00168 -0.00153 2.63737 R6 2.64049 -0.00054 0.00000 -0.00196 -0.00181 2.63868 R7 2.64624 -0.00018 0.00000 -0.00148 -0.00133 2.64490 R8 2.62605 -0.00015 0.00000 0.00025 0.00026 2.62631 R9 2.04791 -0.00005 0.00000 -0.00027 -0.00027 2.04764 R10 2.64016 0.00034 0.00000 0.00056 0.00041 2.64057 R11 2.04603 -0.00013 0.00000 -0.00035 -0.00035 2.04568 R12 2.64269 0.00012 0.00000 0.00037 0.00022 2.64291 R13 2.83007 -0.00001 0.00000 0.00013 0.00013 2.83020 R14 2.61838 -0.00003 0.00000 0.00029 0.00029 2.61867 R15 2.04570 -0.00004 0.00000 -0.00005 -0.00005 2.04565 R16 2.04807 -0.00002 0.00000 -0.00028 -0.00028 2.04779 R17 2.29834 -0.00021 0.00000 -0.00033 -0.00033 2.29802 R18 2.86554 -0.00013 0.00000 -0.00024 -0.00024 2.86531 R19 2.06596 -0.00011 0.00000 -0.00036 -0.00036 2.06560 R20 2.05562 -0.00001 0.00000 -0.00002 -0.00002 2.05560 R21 2.06585 -0.00007 0.00000 -0.00020 -0.00020 2.06566 R22 2.63726 0.00022 0.00000 0.00022 0.00007 2.63733 R23 2.05082 -0.00025 0.00000 -0.00065 -0.00065 2.05017 R24 2.63686 -0.00007 0.00000 0.00015 -0.00000 2.63686 R25 2.84973 -0.00001 0.00000 -0.00008 -0.00008 2.84966 R26 2.62787 -0.00007 0.00000 0.00016 0.00016 2.62803 R27 2.05031 -0.00008 0.00000 -0.00026 -0.00026 2.05004 R28 2.04891 -0.00011 0.00000 -0.00043 -0.00043 2.04847 R29 2.06352 -0.00022 0.00000 -0.00047 -0.00047 2.06305 R30 2.06899 -0.00014 0.00000 -0.00043 -0.00043 2.06856 R31 2.06307 -0.00018 0.00000 -0.00059 -0.00059 2.06248 A1 2.10927 -0.00033 0.00000 -0.00199 -0.00171 2.10756 A2 2.08520 0.00013 0.00000 0.00078 0.00064 2.08584 A3 2.08869 0.00020 0.00000 0.00122 0.00108 2.08977 A4 2.10855 -0.00074 0.00000 0.00327 0.00148 2.11003 A5 2.05995 0.00060 0.00000 0.00491 0.00377 2.06372 A6 2.11094 0.00030 0.00000 0.00023 -0.00156 2.10939 A7 2.10626 -0.00071 0.00000 0.00253 0.00080 2.10707 A8 2.10880 0.00020 0.00000 0.00084 -0.00088 2.10792 A9 2.06402 0.00069 0.00000 0.00527 0.00417 2.06819 A10 2.10950 -0.00035 0.00000 -0.00193 -0.00167 2.10783 A11 2.08298 0.00016 0.00000 0.00074 0.00061 2.08359 A12 2.09070 0.00019 0.00000 0.00119 0.00106 2.09176 A13 2.10576 0.00003 0.00000 -0.00030 -0.00035 2.10541 A14 2.07548 -0.00008 0.00000 0.00016 0.00017 2.07565 A15 2.10192 0.00005 0.00000 0.00020 0.00021 2.10212 A16 2.06948 0.00008 0.00000 0.00099 0.00078 2.07027 A17 2.14209 -0.00005 0.00000 -0.00029 -0.00021 2.14189 A18 2.07158 -0.00002 0.00000 -0.00063 -0.00055 2.07103 A19 2.10637 -0.00018 0.00000 0.00015 0.00010 2.10647 A20 2.06610 0.00011 0.00000 -0.00007 -0.00006 2.06604 A21 2.11070 0.00007 0.00000 -0.00005 -0.00004 2.11067 A22 2.11039 -0.00022 0.00000 -0.00243 -0.00219 2.10820 A23 2.08081 0.00015 0.00000 0.00148 0.00133 2.08214 A24 2.09195 0.00007 0.00000 0.00103 0.00089 2.09284 A25 2.10589 0.00004 0.00000 -0.00016 -0.00016 2.10574 A26 2.07640 -0.00003 0.00000 0.00005 0.00005 2.07645 A27 2.10089 -0.00002 0.00000 0.00011 0.00011 2.10100 A28 1.93638 -0.00000 0.00000 -0.00013 -0.00013 1.93625 A29 1.89710 0.00000 0.00000 0.00006 0.00006 1.89716 A30 1.93645 -0.00003 0.00000 -0.00009 -0.00009 1.93636 A31 1.90952 -0.00000 0.00000 0.00009 0.00009 1.90961 A32 1.87470 0.00001 0.00000 0.00000 0.00000 1.87471 A33 1.90946 0.00002 0.00000 0.00007 0.00007 1.90953 A34 2.11576 0.00009 0.00000 0.00012 0.00007 2.11583 A35 2.08160 -0.00010 0.00000 0.00013 0.00014 2.08173 A36 2.08582 0.00001 0.00000 -0.00022 -0.00021 2.08561 A37 2.05552 0.00000 0.00000 0.00055 0.00034 2.05586 A38 2.11302 0.00003 0.00000 0.00009 0.00019 2.11320 A39 2.11435 -0.00003 0.00000 -0.00047 -0.00038 2.11398 A40 2.11586 -0.00015 0.00000 0.00017 0.00012 2.11598 A41 2.08579 0.00006 0.00000 -0.00036 -0.00034 2.08545 A42 2.08153 0.00009 0.00000 0.00020 0.00022 2.08175 A43 2.10925 -0.00017 0.00000 -0.00211 -0.00185 2.10740 A44 2.08503 0.00013 0.00000 0.00136 0.00121 2.08624 A45 2.08882 0.00004 0.00000 0.00088 0.00073 2.08955 A46 1.94450 -0.00002 0.00000 -0.00006 -0.00006 1.94444 A47 1.93769 0.00003 0.00000 0.00046 0.00046 1.93815 A48 1.94416 0.00003 0.00000 0.00009 0.00009 1.94425 A49 1.87343 -0.00000 0.00000 -0.00040 -0.00040 1.87303 A50 1.88648 -0.00002 0.00000 -0.00007 -0.00007 1.88642 A51 1.87439 -0.00003 0.00000 -0.00005 -0.00005 1.87433 D1 3.09014 0.00095 0.00000 0.05946 0.05960 -3.13344 D2 0.04064 -0.00100 0.00000 -0.04349 -0.04357 -0.00292 D3 -0.05972 0.00101 0.00000 0.06089 0.06100 0.00128 D4 -3.10921 -0.00094 0.00000 -0.04207 -0.04217 3.13180 D5 -0.01892 0.00039 0.00000 0.01707 0.01705 -0.00187 D6 3.12702 0.00027 0.00000 0.00822 0.00820 3.13522 D7 3.13096 0.00033 0.00000 0.01565 0.01565 -3.13657 D8 -0.00629 0.00020 0.00000 0.00680 0.00680 0.00051 D9 -1.46608 -0.00206 0.00000 0.00000 0.00000 -1.46607 D10 1.57662 0.00008 0.00000 0.10404 0.10397 1.68059 D11 1.58072 -0.00005 0.00000 0.10623 0.10616 1.68688 D12 -1.65977 0.00209 0.00000 0.21027 0.21013 -1.44964 D13 -0.04222 0.00104 0.00000 0.04582 0.04588 0.00366 D14 3.11315 0.00081 0.00000 0.03443 0.03449 -3.13555 D15 -3.09158 -0.00085 0.00000 -0.05745 -0.05741 3.13419 D16 0.06378 -0.00108 0.00000 -0.06884 -0.06881 -0.00503 D17 3.08825 0.00100 0.00000 0.05750 0.05760 -3.13733 D18 -0.05713 0.00108 0.00000 0.05856 0.05864 0.00151 D19 0.04307 -0.00105 0.00000 -0.04368 -0.04376 -0.00070 D20 -3.10232 -0.00098 0.00000 -0.04263 -0.04273 3.13814 D21 -3.08865 -0.00094 0.00000 -0.05650 -0.05652 3.13802 D22 0.06182 -0.00115 0.00000 -0.06813 -0.06814 -0.00631 D23 -0.04361 0.00107 0.00000 0.04493 0.04500 0.00139 D24 3.10686 0.00085 0.00000 0.03331 0.03338 3.14024 D25 -0.01815 0.00043 0.00000 0.01767 0.01763 -0.00051 D26 3.13147 0.00029 0.00000 0.00908 0.00906 3.14053 D27 3.12725 0.00036 0.00000 0.01661 0.01659 -3.13934 D28 -0.00631 0.00022 0.00000 0.00802 0.00801 0.00170 D29 -0.00727 0.00021 0.00000 0.00831 0.00830 0.00103 D30 -3.14064 -0.00001 0.00000 -0.00060 -0.00060 -3.14124 D31 3.12618 0.00035 0.00000 0.01703 0.01701 -3.14000 D32 -0.00719 0.00014 0.00000 0.00812 0.00811 0.00092 D33 0.00675 -0.00019 0.00000 -0.00711 -0.00709 -0.00034 D34 -3.12982 -0.00026 0.00000 -0.01100 -0.01096 -3.14078 D35 3.14046 0.00002 0.00000 0.00144 0.00144 -3.14129 D36 0.00389 -0.00006 0.00000 -0.00245 -0.00243 0.00146 D37 3.13830 0.00012 0.00000 0.00438 0.00437 -3.14052 D38 -0.00333 0.00011 0.00000 0.00455 0.00454 0.00122 D39 0.00494 -0.00010 0.00000 -0.00455 -0.00454 0.00040 D40 -3.13669 -0.00011 0.00000 -0.00437 -0.00436 -3.14105 D41 0.01916 -0.00048 0.00000 -0.02009 -0.02004 -0.00088 D42 -3.13137 -0.00026 0.00000 -0.00838 -0.00834 -3.13971 D43 -3.12759 -0.00040 0.00000 -0.01610 -0.01607 3.13953 D44 0.00507 -0.00018 0.00000 -0.00440 -0.00437 0.00069 D45 1.04135 0.00000 0.00000 0.00064 0.00064 1.04198 D46 -3.14148 0.00000 0.00000 0.00070 0.00070 -3.14078 D47 -1.04116 0.00002 0.00000 0.00077 0.00077 -1.04039 D48 -2.10028 -0.00001 0.00000 0.00081 0.00081 -2.09947 D49 0.00007 -0.00001 0.00000 0.00088 0.00088 0.00095 D50 2.10040 0.00001 0.00000 0.00095 0.00095 2.10135 D51 -0.00235 0.00021 0.00000 0.00816 0.00814 0.00579 D52 -3.11841 0.00003 0.00000 0.00042 0.00041 -3.11800 D53 3.13489 0.00033 0.00000 0.01704 0.01702 -3.13128 D54 0.01883 0.00015 0.00000 0.00929 0.00929 0.02812 D55 0.00077 -0.00016 0.00000 -0.00582 -0.00581 -0.00504 D56 -3.13831 -0.00025 0.00000 -0.01038 -0.01034 3.13453 D57 3.11681 0.00002 0.00000 0.00193 0.00193 3.11874 D58 -0.02227 -0.00007 0.00000 -0.00262 -0.00260 -0.02487 D59 -0.56053 0.00008 0.00000 0.00575 0.00574 -0.55479 D60 1.52654 0.00009 0.00000 0.00551 0.00550 1.53205 D61 -2.66858 0.00010 0.00000 0.00581 0.00580 -2.66277 D62 2.60746 -0.00010 0.00000 -0.00227 -0.00226 2.60520 D63 -1.58865 -0.00009 0.00000 -0.00250 -0.00249 -1.59115 D64 0.49941 -0.00009 0.00000 -0.00220 -0.00219 0.49722 D65 0.02212 -0.00048 0.00000 -0.02183 -0.02177 0.00035 D66 -3.13327 -0.00026 0.00000 -0.01041 -0.01035 3.13957 D67 -3.12198 -0.00040 0.00000 -0.01728 -0.01725 -3.13923 D68 0.00582 -0.00017 0.00000 -0.00586 -0.00583 -0.00002 Item Value Threshold Converged? Maximum Force 0.002551 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.291218 0.001800 NO RMS Displacement 0.083802 0.001200 NO Predicted change in Energy=-7.666499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085183 -0.566414 1.917444 2 6 0 0.056099 -0.073777 1.282011 3 6 0 1.393933 -0.152624 1.939647 4 6 0 1.798235 0.822583 2.853567 5 6 0 3.045541 0.752794 3.462545 6 6 0 3.921585 -0.296542 3.172772 7 6 0 3.517284 -1.273175 2.256958 8 6 0 2.273646 -1.201942 1.649854 9 1 0 1.972601 -1.966545 0.943427 10 1 0 4.198712 -2.084741 2.035944 11 6 0 5.275424 -0.417978 3.801593 12 8 0 6.008250 -1.346957 3.520948 13 6 0 5.720615 0.636548 4.795981 14 1 0 5.039084 0.681199 5.649396 15 1 0 6.720472 0.387300 5.144436 16 1 0 5.733129 1.627676 4.335143 17 1 0 3.328846 1.525506 4.165764 18 1 0 1.129742 1.643066 3.086018 19 6 0 -2.328230 -0.500188 1.298182 20 6 0 -2.475112 0.060137 0.028459 21 6 0 -1.330608 0.546655 -0.604359 22 6 0 -0.084489 0.482356 0.009708 23 1 0 0.788842 0.866073 -0.505191 24 1 0 -1.412165 0.981884 -1.594709 25 6 0 -3.829463 0.157606 -0.627451 26 1 0 -4.476444 -0.670160 -0.330685 27 1 0 -4.337163 1.085368 -0.345104 28 1 0 -3.746390 0.149346 -1.715671 29 1 0 -3.198367 -0.895738 1.811428 30 1 0 -0.998119 -1.010999 2.902195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396063 0.000000 3 C 2.513510 1.492816 0.000000 4 C 3.334628 2.511631 1.396331 0.000000 5 C 4.603318 3.791400 2.422150 1.389783 0.000000 6 C 5.168791 4.308895 2.816085 2.421352 1.397328 7 C 4.668777 3.790630 2.421764 2.775477 2.404274 8 C 3.428882 2.515070 1.399623 2.402841 2.775368 9 H 3.501302 2.714809 2.148865 3.385007 3.859010 10 H 5.498991 4.666222 3.407219 3.857892 3.378846 11 C 6.635463 5.805869 4.313146 3.811638 2.541266 12 O 7.314182 6.485516 5.021839 4.782941 3.631805 13 C 7.486787 6.703677 5.244199 4.380941 2.991251 14 H 7.279468 6.668896 5.267317 4.282493 2.960010 15 H 8.500076 7.716526 6.239728 5.446647 4.058011 16 H 7.559675 6.666725 5.266545 4.280961 2.958036 17 H 5.377242 4.645924 3.393465 2.135118 1.082526 18 H 3.339649 2.711954 2.146733 1.083563 2.145843 19 C 1.390337 2.422212 3.792990 4.603983 5.927212 20 C 2.427495 2.827783 4.320580 5.179195 6.538374 21 C 2.767426 2.422042 3.792635 4.671515 5.977699 22 C 2.395989 1.395637 2.512686 3.427526 4.668223 23 H 3.381294 2.148097 2.716820 3.507424 4.566010 24 H 3.852189 3.397902 4.653274 5.488097 6.745327 25 C 3.812055 4.335571 5.828387 6.650614 8.021720 26 H 4.070073 4.847722 6.315344 7.193006 8.543632 27 H 4.292188 4.826165 6.292707 6.924136 8.313430 28 H 4.560029 4.847145 6.314701 7.216236 8.562033 29 H 2.141317 3.398154 4.653802 5.385603 6.665601 30 H 1.083961 2.148199 2.717576 3.344247 4.447039 6 7 8 9 10 6 C 0.000000 7 C 1.398566 0.000000 8 C 2.419655 1.385743 0.000000 9 H 3.399621 2.142934 1.083644 0.000000 10 H 2.137016 1.082512 2.152737 2.482565 0.000000 11 C 1.497679 2.491650 3.775613 4.634200 2.656111 12 O 2.361942 2.794285 4.179627 4.828453 2.454382 13 C 2.596532 3.866310 5.015951 5.972092 4.164062 14 H 2.887638 4.200488 5.214423 6.209671 4.627493 15 H 3.491256 4.621161 5.874696 6.762495 4.704571 16 H 2.887112 4.200448 5.213976 6.209971 4.628477 17 H 2.158062 3.392885 3.857749 4.941384 4.280968 18 H 3.400587 3.859036 3.386023 4.281401 4.941435 19 C 6.528073 5.973842 4.668340 4.557763 6.756928 20 C 7.136642 6.530906 5.174212 4.972601 7.291805 21 C 6.524050 5.916162 4.596707 4.429787 6.668495 22 C 5.163359 4.593994 3.329825 3.331751 5.389009 23 H 4.969221 4.432859 3.335498 3.394629 5.176087 24 H 7.267195 6.649819 5.374150 5.156744 7.353079 25 C 8.644460 8.021323 6.654504 6.375235 8.750622 26 H 9.107177 8.423728 7.054717 6.700310 9.102763 27 H 9.082513 8.603823 7.274231 7.126542 9.411702 28 H 9.104588 8.400375 7.028056 6.652418 9.065893 29 H 7.273651 6.740988 5.482955 5.351538 7.495392 30 H 4.978670 4.568800 3.508457 3.684429 5.376836 11 12 13 14 15 11 C 0.000000 12 O 1.216059 0.000000 13 C 1.516255 2.375445 0.000000 14 H 2.162966 3.095641 1.093067 0.000000 15 H 2.130696 2.480045 1.087777 1.780007 0.000000 16 H 2.163070 3.096296 1.093098 1.762038 1.779982 17 H 2.774692 3.980708 2.628304 2.416388 3.708967 18 H 4.684723 5.738400 5.001317 4.772740 6.088538 19 C 8.005584 8.669175 8.849332 8.637480 9.872199 20 C 8.633420 9.281423 9.499024 9.404456 10.528011 21 C 7.998912 8.629181 8.882089 8.927515 9.894136 22 C 6.627039 7.266130 7.525385 7.622113 8.525371 23 H 6.350322 6.953381 7.244135 7.481823 8.205592 24 H 8.706522 9.308920 9.583148 9.704951 10.578723 25 C 10.141335 10.782092 10.993043 10.877687 12.027824 26 H 10.594255 11.190260 11.487828 11.319576 12.508640 27 H 10.576245 11.308851 11.304472 11.136040 12.365017 28 H 10.590335 11.172023 11.500573 11.476569 12.516904 29 H 8.717462 9.374852 9.529097 9.223466 10.542224 30 H 6.365370 7.041657 7.172324 6.845325 8.158403 16 17 18 19 20 16 H 0.000000 17 H 2.412407 0.000000 18 H 4.769877 2.452699 0.000000 19 C 8.873356 6.658000 4.443811 0.000000 20 C 9.401060 7.276711 4.984907 1.395613 0.000000 21 C 8.686983 6.739639 4.568842 2.389725 1.395366 22 C 7.339334 5.478304 3.505037 2.767658 2.427694 23 H 6.960952 5.357639 3.690082 3.851617 3.404072 24 H 9.307815 7.480358 5.367276 3.377059 2.148057 25 C 10.873436 8.722812 6.371040 2.528726 1.507973 26 H 11.457983 9.271545 6.960904 2.701281 2.160474 27 H 11.117985 8.905579 6.478478 3.041412 2.158212 28 H 11.342799 9.302906 7.004575 3.393580 2.160115 29 H 9.618127 7.349138 5.177125 1.084905 2.148435 30 H 7.370594 5.172339 3.406706 2.145456 3.403998 21 22 23 24 25 21 C 0.000000 22 C 1.390693 0.000000 23 H 2.145678 1.084005 0.000000 24 H 1.084836 2.141590 2.458636 0.000000 25 C 2.529064 3.812645 4.673929 2.730998 0.000000 26 H 3.384053 4.553397 5.487595 3.703621 1.091719 27 H 3.065419 4.309844 5.133190 3.182426 1.094633 28 H 2.688656 4.061693 4.748399 2.481201 1.091418 29 H 3.377135 3.852476 4.936449 4.279924 2.730557 30 H 3.851331 3.381022 4.280994 4.936108 4.673387 26 27 28 29 30 26 H 0.000000 27 H 1.761103 0.000000 28 H 1.767132 1.761705 0.000000 29 H 2.504598 3.142016 3.719268 0.000000 30 H 4.760927 5.107731 5.497643 2.458485 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2332792 0.1972445 0.1933462 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4596077108 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.17D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.32D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.022492 0.026108 0.016599 Rot= 0.999992 -0.002980 -0.001988 -0.001866 Ang= -0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.455666925 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0043 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 -0.000195962 0.000540752 0.000245273 2 6 0.000748472 -0.000562149 0.000374262 3 6 -0.000623981 0.000447756 -0.000559569 4 6 -0.000118088 -0.000190041 0.000505658 5 6 -0.000200128 -0.000054423 0.000060592 6 6 0.000106026 0.000092786 0.000030473 7 6 -0.000134057 -0.000132630 -0.000127727 8 6 0.000329231 0.000133969 -0.000197180 9 1 -0.000003977 0.000002222 -0.000032487 10 1 -0.000019079 0.000006455 0.000004373 11 6 -0.000084846 0.000059668 -0.000003212 12 8 0.000091661 -0.000043415 0.000023181 13 6 0.000005471 -0.000028045 -0.000059870 14 1 -0.000008461 0.000001643 0.000012274 15 1 -0.000000205 -0.000005206 0.000004063 16 1 -0.000002137 -0.000002776 0.000005614 17 1 0.000014067 0.000012666 -0.000029100 18 1 0.000007998 0.000016056 0.000015435 19 6 0.000012227 -0.000057216 0.000139716 20 6 -0.000034321 -0.000007505 -0.000042059 21 6 0.000133884 0.000111137 0.000017215 22 6 -0.000083572 -0.000297547 -0.000410649 23 1 0.000000862 -0.000019236 0.000002929 24 1 0.000021594 0.000007591 -0.000007122 25 6 -0.000044537 -0.000052214 0.000067966 26 1 0.000045208 0.000012742 -0.000007971 27 1 0.000032945 0.000018096 -0.000013419 28 1 -0.000006694 0.000015964 -0.000039446 29 1 0.000016862 -0.000003523 0.000001009 30 1 -0.000006468 -0.000023576 0.000019780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748472 RMS 0.000190557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743808 RMS 0.000116231 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 24 out of 31 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= -7.68D-04 DEPred=-7.67D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 2.0492D+00 1.0151D+00 Trust test= 1.00D+00 RLast= 3.38D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00137 0.00420 0.01007 0.01605 Eigenvalues --- 0.01624 0.01778 0.01795 0.01854 0.02070 Eigenvalues --- 0.02140 0.02160 0.02172 0.02226 0.02290 Eigenvalues --- 0.02396 0.02492 0.02521 0.02624 0.02651 Eigenvalues --- 0.02734 0.03562 0.06509 0.06753 0.06891 Eigenvalues --- 0.07134 0.12233 0.12469 0.12820 0.13548 Eigenvalues --- 0.14317 0.14489 0.14924 0.15291 0.15801 Eigenvalues --- 0.15849 0.15949 0.16000 0.16050 0.16092 Eigenvalues --- 0.18007 0.19369 0.20138 0.20370 0.20790 Eigenvalues --- 0.22263 0.22496 0.22964 0.23236 0.23728 Eigenvalues --- 0.26150 0.27977 0.30214 0.30544 0.31794 Eigenvalues --- 0.32056 0.32846 0.33556 0.34011 0.34218 Eigenvalues --- 0.34497 0.34532 0.34606 0.35150 0.35375 Eigenvalues --- 0.35395 0.35586 0.35694 0.35731 0.35897 Eigenvalues --- 0.36024 0.36315 0.42145 0.42517 0.43040 Eigenvalues --- 0.43929 0.45410 0.45846 0.46213 0.47374 Eigenvalues --- 0.47996 0.50318 0.891701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.14458506D-06 EMin= 2.01530690D-05 Quartic linear search produced a step of 0.12706. Iteration 1 RMS(Cart)= 0.02237836 RMS(Int)= 0.00062806 Iteration 2 RMS(Cart)= 0.00065440 RMS(Int)= 0.00004685 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00004685 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000172 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63818 0.00007 -0.00027 -0.00008 -0.00033 2.63784 R2 2.62736 -0.00007 0.00002 0.00041 0.00043 2.62779 R3 2.04839 0.00003 -0.00007 0.00015 0.00009 2.04847 R4 2.82101 -0.00074 0.00033 -0.00297 -0.00264 2.81837 R5 2.63737 0.00019 -0.00019 0.00137 0.00119 2.63857 R6 2.63868 0.00010 -0.00023 0.00045 0.00024 2.63892 R7 2.64490 0.00011 -0.00017 0.00061 0.00046 2.64536 R8 2.62631 -0.00010 0.00003 -0.00018 -0.00015 2.62616 R9 2.04764 0.00001 -0.00003 0.00006 0.00002 2.04766 R10 2.64057 0.00008 0.00005 0.00003 0.00006 2.64062 R11 2.04568 -0.00001 -0.00004 0.00004 -0.00001 2.04567 R12 2.64291 0.00012 0.00003 0.00036 0.00037 2.64328 R13 2.83020 -0.00000 0.00002 -0.00022 -0.00020 2.83000 R14 2.61867 -0.00014 0.00004 -0.00047 -0.00044 2.61824 R15 2.04565 -0.00002 -0.00001 -0.00004 -0.00005 2.04560 R16 2.04779 0.00002 -0.00004 0.00009 0.00005 2.04784 R17 2.29802 0.00008 -0.00004 0.00017 0.00013 2.29815 R18 2.86531 -0.00005 -0.00003 -0.00007 -0.00011 2.86520 R19 2.06560 0.00002 -0.00005 0.00009 0.00005 2.06565 R20 2.05560 0.00000 -0.00000 0.00001 0.00001 2.05561 R21 2.06566 -0.00001 -0.00003 0.00000 -0.00002 2.06563 R22 2.63733 0.00011 0.00001 -0.00039 -0.00040 2.63692 R23 2.05017 -0.00001 -0.00008 -0.00003 -0.00011 2.05006 R24 2.63686 0.00009 -0.00000 0.00089 0.00087 2.63773 R25 2.84966 -0.00003 -0.00001 -0.00023 -0.00024 2.84942 R26 2.62803 -0.00014 0.00002 -0.00104 -0.00102 2.62701 R27 2.05004 0.00001 -0.00003 0.00014 0.00010 2.05015 R28 2.04847 -0.00001 -0.00006 0.00002 -0.00003 2.04844 R29 2.06305 -0.00004 -0.00006 -0.00043 -0.00049 2.06256 R30 2.06856 -0.00000 -0.00005 0.00013 0.00008 2.06863 R31 2.06248 0.00004 -0.00007 0.00056 0.00048 2.06297 A1 2.10756 -0.00001 -0.00022 0.00029 0.00012 2.10768 A2 2.08584 0.00002 0.00008 0.00004 0.00010 2.08594 A3 2.08977 -0.00000 0.00014 -0.00033 -0.00021 2.08956 A4 2.11003 -0.00001 0.00019 0.00080 0.00073 2.11075 A5 2.06372 0.00001 0.00048 -0.00059 -0.00027 2.06344 A6 2.10939 0.00000 -0.00020 -0.00022 -0.00068 2.10871 A7 2.10707 0.00007 0.00010 0.00115 0.00100 2.10807 A8 2.10792 -0.00008 -0.00011 -0.00053 -0.00089 2.10703 A9 2.06819 0.00001 0.00053 -0.00062 -0.00024 2.06794 A10 2.10783 -0.00005 -0.00021 0.00009 -0.00008 2.10775 A11 2.08359 0.00005 0.00008 0.00020 0.00026 2.08385 A12 2.09176 0.00000 0.00013 -0.00029 -0.00018 2.09158 A13 2.10541 0.00004 -0.00004 0.00029 0.00024 2.10565 A14 2.07565 -0.00002 0.00002 -0.00008 -0.00006 2.07559 A15 2.10212 -0.00002 0.00003 -0.00021 -0.00018 2.10194 A16 2.07027 0.00000 0.00010 -0.00017 -0.00010 2.07016 A17 2.14189 -0.00002 -0.00003 0.00000 -0.00001 2.14187 A18 2.07103 0.00002 -0.00007 0.00017 0.00012 2.07115 A19 2.10647 -0.00003 0.00001 -0.00013 -0.00012 2.10635 A20 2.06604 0.00002 -0.00001 0.00007 0.00006 2.06611 A21 2.11067 0.00001 -0.00000 0.00006 0.00006 2.11072 A22 2.10820 0.00003 -0.00028 0.00053 0.00029 2.10849 A23 2.08214 -0.00002 0.00017 -0.00052 -0.00037 2.08177 A24 2.09284 -0.00001 0.00011 -0.00001 0.00008 2.09292 A25 2.10574 0.00009 -0.00002 0.00032 0.00030 2.10604 A26 2.07645 -0.00003 0.00001 -0.00003 -0.00003 2.07642 A27 2.10100 -0.00006 0.00001 -0.00029 -0.00027 2.10073 A28 1.93625 0.00000 -0.00002 0.00004 0.00002 1.93627 A29 1.89716 -0.00000 0.00001 -0.00011 -0.00011 1.89706 A30 1.93636 0.00001 -0.00001 0.00012 0.00011 1.93647 A31 1.90961 -0.00000 0.00001 -0.00012 -0.00011 1.90950 A32 1.87471 -0.00000 0.00000 -0.00001 -0.00001 1.87470 A33 1.90953 0.00000 0.00001 0.00009 0.00010 1.90962 A34 2.11583 -0.00002 0.00001 -0.00005 -0.00005 2.11578 A35 2.08173 -0.00000 0.00002 0.00010 0.00012 2.08185 A36 2.08561 0.00002 -0.00003 -0.00005 -0.00008 2.08554 A37 2.05586 0.00005 0.00004 0.00008 0.00009 2.05596 A38 2.11320 -0.00003 0.00002 0.00103 0.00107 2.11428 A39 2.11398 -0.00002 -0.00005 -0.00113 -0.00116 2.11282 A40 2.11598 -0.00003 0.00002 -0.00012 -0.00011 2.11587 A41 2.08545 0.00004 -0.00004 0.00021 0.00017 2.08562 A42 2.08175 -0.00001 0.00003 -0.00009 -0.00006 2.08169 A43 2.10740 0.00000 -0.00024 0.00038 0.00018 2.10758 A44 2.08624 -0.00001 0.00015 -0.00054 -0.00041 2.08583 A45 2.08955 0.00001 0.00009 0.00017 0.00024 2.08978 A46 1.94444 -0.00002 -0.00001 0.00007 0.00007 1.94450 A47 1.93815 -0.00003 0.00006 -0.00043 -0.00037 1.93778 A48 1.94425 0.00002 0.00001 0.00020 0.00021 1.94446 A49 1.87303 0.00004 -0.00005 0.00115 0.00110 1.87413 A50 1.88642 0.00001 -0.00001 0.00025 0.00024 1.88666 A51 1.87433 -0.00001 -0.00001 -0.00124 -0.00125 1.87308 D1 -3.13344 -0.00007 0.00757 0.00042 0.00801 -3.12543 D2 -0.00292 0.00003 -0.00554 -0.00067 -0.00622 -0.00914 D3 0.00128 -0.00007 0.00775 0.00083 0.00860 0.00988 D4 3.13180 0.00003 -0.00536 -0.00026 -0.00563 3.12617 D5 -0.00187 -0.00003 0.00217 -0.00010 0.00206 0.00020 D6 3.13522 -0.00001 0.00104 -0.00006 0.00098 3.13620 D7 -3.13657 -0.00002 0.00199 -0.00052 0.00148 -3.13510 D8 0.00051 -0.00001 0.00086 -0.00047 0.00039 0.00090 D9 -1.46607 0.00064 0.00000 0.00000 -0.00000 -1.46607 D10 1.68059 0.00054 0.01321 0.00044 0.01364 1.69422 D11 1.68688 0.00054 0.01349 0.00112 0.01460 1.70148 D12 -1.44964 0.00044 0.02670 0.00156 0.02824 -1.42141 D13 0.00366 -0.00001 0.00583 0.00132 0.00716 0.01083 D14 -3.13555 -0.00003 0.00438 0.00081 0.00519 -3.13036 D15 3.13419 0.00009 -0.00729 0.00024 -0.00704 3.12714 D16 -0.00503 0.00007 -0.00874 -0.00028 -0.00901 -0.01404 D17 -3.13733 -0.00008 0.00732 -0.00036 0.00698 -3.13035 D18 0.00151 -0.00006 0.00745 0.00102 0.00848 0.00999 D19 -0.00070 0.00002 -0.00556 -0.00078 -0.00635 -0.00705 D20 3.13814 0.00003 -0.00543 0.00059 -0.00485 3.13329 D21 3.13802 0.00006 -0.00718 -0.00016 -0.00733 3.13069 D22 -0.00631 0.00007 -0.00866 0.00015 -0.00850 -0.01481 D23 0.00139 -0.00003 0.00572 0.00026 0.00599 0.00738 D24 3.14024 -0.00003 0.00424 0.00058 0.00483 -3.13812 D25 -0.00051 0.00001 0.00224 0.00131 0.00355 0.00304 D26 3.14053 -0.00002 0.00115 -0.00030 0.00085 3.14137 D27 -3.13934 -0.00000 0.00211 -0.00007 0.00205 -3.13729 D28 0.00170 -0.00003 0.00102 -0.00168 -0.00066 0.00104 D29 0.00103 -0.00003 0.00105 -0.00128 -0.00023 0.00080 D30 -3.14124 -0.00002 -0.00008 -0.00079 -0.00087 3.14108 D31 -3.14000 -0.00000 0.00216 0.00036 0.00252 -3.13748 D32 0.00092 0.00001 0.00103 0.00085 0.00188 0.00280 D33 -0.00034 0.00002 -0.00090 0.00076 -0.00014 -0.00048 D34 -3.14078 0.00002 -0.00139 0.00014 -0.00125 3.14116 D35 -3.14129 0.00001 0.00018 0.00029 0.00047 -3.14081 D36 0.00146 0.00001 -0.00031 -0.00033 -0.00064 0.00082 D37 -3.14052 -0.00001 0.00055 -0.00201 -0.00145 3.14121 D38 0.00122 -0.00001 0.00058 -0.00210 -0.00153 -0.00031 D39 0.00040 0.00000 -0.00058 -0.00151 -0.00209 -0.00169 D40 -3.14105 0.00000 -0.00055 -0.00161 -0.00216 3.13997 D41 -0.00088 0.00001 -0.00255 -0.00027 -0.00281 -0.00368 D42 -3.13971 0.00000 -0.00106 -0.00058 -0.00163 -3.14135 D43 3.13953 0.00001 -0.00204 0.00037 -0.00167 3.13786 D44 0.00069 0.00000 -0.00056 0.00006 -0.00049 0.00020 D45 1.04198 0.00000 0.00008 0.00041 0.00049 1.04248 D46 -3.14078 -0.00000 0.00009 0.00022 0.00030 -3.14047 D47 -1.04039 0.00000 0.00010 0.00032 0.00042 -1.03997 D48 -2.09947 0.00000 0.00010 0.00032 0.00042 -2.09905 D49 0.00095 -0.00000 0.00011 0.00012 0.00023 0.00119 D50 2.10135 0.00000 0.00012 0.00023 0.00035 2.10170 D51 0.00579 -0.00000 0.00103 0.00024 0.00127 0.00707 D52 -3.11800 0.00001 0.00005 0.00113 0.00118 -3.11682 D53 -3.13128 -0.00001 0.00216 0.00020 0.00236 -3.12892 D54 0.02812 -0.00000 0.00118 0.00108 0.00226 0.03038 D55 -0.00504 0.00002 -0.00074 0.00041 -0.00033 -0.00537 D56 3.13453 0.00001 -0.00131 -0.00082 -0.00213 3.13240 D57 3.11874 0.00001 0.00025 -0.00045 -0.00021 3.11853 D58 -0.02487 -0.00000 -0.00033 -0.00169 -0.00201 -0.02688 D59 -0.55479 -0.00001 0.00073 0.06461 0.06534 -0.48946 D60 1.53205 0.00001 0.00070 0.06583 0.06653 1.59857 D61 -2.66277 -0.00001 0.00074 0.06410 0.06484 -2.59794 D62 2.60520 0.00000 -0.00029 0.06551 0.06522 2.67042 D63 -1.59115 0.00002 -0.00032 0.06673 0.06641 -1.52473 D64 0.49722 -0.00000 -0.00028 0.06500 0.06472 0.56194 D65 0.00035 -0.00001 -0.00277 -0.00122 -0.00398 -0.00363 D66 3.13957 0.00000 -0.00132 -0.00070 -0.00201 3.13756 D67 -3.13923 -0.00000 -0.00219 0.00001 -0.00218 -3.14140 D68 -0.00002 0.00001 -0.00074 0.00053 -0.00020 -0.00022 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.140257 0.001800 NO RMS Displacement 0.022379 0.001200 NO Predicted change in Energy=-1.278747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092226 -0.560531 1.924767 2 6 0 0.050932 -0.066892 1.293887 3 6 0 1.386587 -0.150501 1.952193 4 6 0 1.792334 0.819375 2.871327 5 6 0 3.042288 0.748338 3.474526 6 6 0 3.921527 -0.294376 3.170726 7 6 0 3.517380 -1.263579 2.246688 8 6 0 2.271069 -1.191368 1.645742 9 1 0 1.970632 -1.949171 0.931727 10 1 0 4.201605 -2.069425 2.013821 11 6 0 5.278631 -0.415918 3.792192 12 8 0 6.013878 -1.339715 3.500682 13 6 0 5.724525 0.632052 4.793091 14 1 0 5.047092 0.666838 5.650253 15 1 0 6.727035 0.383777 5.134560 16 1 0 5.730851 1.627051 4.340576 17 1 0 3.326324 1.516364 4.182560 18 1 0 1.122428 1.635891 3.113532 19 6 0 -2.332735 -0.497965 1.299548 20 6 0 -2.474389 0.057395 0.027286 21 6 0 -1.326975 0.541570 -0.603063 22 6 0 -0.083913 0.479894 0.016230 23 1 0 0.791975 0.859766 -0.497141 24 1 0 -1.404076 0.971210 -1.596266 25 6 0 -3.825247 0.153022 -0.635767 26 1 0 -4.495863 -0.635356 -0.289333 27 1 0 -4.304977 1.111515 -0.413368 28 1 0 -3.742639 0.075125 -1.721521 29 1 0 -3.204617 -0.893417 1.809773 30 1 0 -1.009129 -1.002655 2.911017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395886 0.000000 3 C 2.512646 1.491420 0.000000 4 C 3.334787 2.511228 1.396459 0.000000 5 C 4.605333 3.790514 2.422138 1.389705 0.000000 6 C 5.173101 4.307642 2.816282 2.421476 1.397358 7 C 4.674011 3.788952 2.421973 2.775727 2.404394 8 C 3.433302 2.513416 1.399867 2.402985 2.775192 9 H 3.506500 2.712818 2.148877 3.385068 3.858863 10 H 5.505391 4.664389 3.407403 3.858117 3.378974 11 C 6.640482 5.804497 4.313241 3.811589 2.541188 12 O 7.320338 6.484347 5.022337 4.783220 3.631942 13 C 7.491170 6.702433 5.244120 4.380684 2.991076 14 H 7.285389 6.669175 5.267161 4.282423 2.959674 15 H 8.505018 7.715194 6.239655 5.446398 4.057830 16 H 7.561483 6.664326 5.266564 4.280532 2.958134 17 H 5.379099 4.645355 3.393458 2.135006 1.082521 18 H 3.337982 2.712689 2.147017 1.083575 2.145676 19 C 1.390567 2.422338 3.792101 4.606741 5.930823 20 C 2.427477 2.827892 4.319216 5.184024 6.541757 21 C 2.767609 2.422245 3.791004 4.677461 5.979961 22 C 2.396183 1.396269 2.511518 3.433239 4.669583 23 H 3.381285 2.148400 2.715408 3.514103 4.566230 24 H 3.852422 3.398189 4.651623 5.495405 6.747796 25 C 3.812467 4.335515 5.826910 6.655896 8.025706 26 H 4.061106 4.847998 6.313695 7.186615 8.538440 27 H 4.310960 4.824655 6.291459 6.931937 8.320451 28 H 4.552380 4.848096 6.313164 7.230773 8.572476 29 H 2.141549 3.398217 4.653102 5.387956 6.670126 30 H 1.084006 2.148136 2.717529 3.342090 4.449438 6 7 8 9 10 6 C 0.000000 7 C 1.398763 0.000000 8 C 2.419542 1.385511 0.000000 9 H 3.399626 2.142799 1.083671 0.000000 10 H 2.137211 1.082486 2.152541 2.482464 0.000000 11 C 1.497573 2.491810 3.775447 4.634219 2.656440 12 O 2.362104 2.794781 4.179884 4.828955 2.455111 13 C 2.596370 3.866403 5.015678 5.971981 4.164325 14 H 2.887712 4.201283 5.214915 6.210684 4.628781 15 H 3.491047 4.621198 5.874399 6.762383 4.704786 16 H 2.886881 4.199948 5.213033 6.208773 4.627777 17 H 2.157975 3.392962 3.857567 4.941229 4.281055 18 H 3.400611 3.859293 3.386322 4.281634 4.941665 19 C 6.531351 5.975541 4.668583 4.556342 6.758496 20 C 7.135314 6.524724 5.167029 4.960094 7.282759 21 C 6.518210 5.903170 4.583243 4.408353 6.650607 22 C 5.156927 4.580825 3.315776 3.310535 5.371690 23 H 4.957760 4.411918 3.314637 3.364672 5.148850 24 H 7.258648 6.631992 5.356683 5.129135 7.328155 25 C 8.643036 8.014330 6.646634 6.361483 8.740134 26 H 9.107181 8.428413 7.060102 6.710637 9.110819 27 H 9.082820 8.596874 7.265506 7.110579 9.400614 28 H 9.100003 8.381330 7.007650 6.616567 9.036752 29 H 7.279627 6.746344 5.486239 5.354323 7.501783 30 H 4.988034 4.582434 3.520829 3.700332 5.393951 11 12 13 14 15 11 C 0.000000 12 O 1.216128 0.000000 13 C 1.516199 2.375270 0.000000 14 H 2.162952 3.095413 1.093093 0.000000 15 H 2.130572 2.479632 1.087781 1.779964 0.000000 16 H 2.163089 3.096325 1.093085 1.762041 1.780034 17 H 2.774456 3.980590 2.627951 2.415959 3.708624 18 H 4.684498 5.738502 5.000791 4.772526 6.088018 19 C 8.009550 8.672917 8.854446 8.645648 9.877460 20 C 8.631794 9.277235 9.500806 9.410731 10.528864 21 C 7.991813 8.617893 8.879770 8.930194 9.890009 22 C 6.619460 7.255029 7.521935 7.622622 8.520302 23 H 6.336863 6.934593 7.236605 7.478883 8.195581 24 H 8.695872 9.292218 9.578929 9.706814 10.571853 25 C 10.139582 10.777146 10.995460 10.885608 12.029156 26 H 10.594703 11.194418 11.484498 11.315581 12.506426 27 H 10.576640 11.305179 11.310526 11.154659 12.369898 28 H 10.584209 11.156290 11.505544 11.487060 12.518594 29 H 8.724878 9.382911 9.537128 9.234413 10.550978 30 H 6.376257 7.055774 7.180290 6.853352 8.167899 16 17 18 19 20 16 H 0.000000 17 H 2.412255 0.000000 18 H 4.768992 2.452400 0.000000 19 C 8.876089 6.662899 4.447699 0.000000 20 C 9.401822 7.283074 4.995363 1.395400 0.000000 21 C 8.685087 6.745784 4.583687 2.390003 1.395824 22 C 7.336717 5.482909 3.519214 2.767727 2.427551 23 H 6.955913 5.362243 3.707901 3.851666 3.404109 24 H 9.305021 7.487904 5.385835 3.377369 2.148615 25 C 10.874547 8.730404 6.382448 2.529194 1.507847 26 H 11.451648 9.263603 6.950054 2.687479 2.160210 27 H 11.116816 8.917578 6.493898 3.068264 2.157868 28 H 11.353612 9.322316 7.034387 3.382768 2.160347 29 H 9.622906 7.354614 5.178852 1.084846 2.148147 30 H 7.374709 5.172855 3.398010 2.145571 3.403909 21 22 23 24 25 21 C 0.000000 22 C 1.390155 0.000000 23 H 2.145324 1.083989 0.000000 24 H 1.084891 2.141113 2.458280 0.000000 25 C 2.528519 3.811762 4.673056 2.730212 0.000000 26 H 3.394913 4.560971 5.499073 3.721327 1.091459 27 H 3.037979 4.289624 5.103853 3.135946 1.094674 28 H 2.702583 4.070613 4.762089 2.507495 1.091674 29 H 3.377352 3.852476 4.936421 4.280173 2.731462 30 H 3.851547 3.381386 4.281136 4.936368 4.673948 26 27 28 29 30 26 H 0.000000 27 H 1.761641 0.000000 28 H 1.767284 1.761133 0.000000 29 H 2.477934 3.189498 3.701024 0.000000 30 H 4.747048 5.136522 5.485809 2.458625 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2333258 0.1973564 0.1933545 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5336539974 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.25D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.003429 0.007146 0.002428 Rot= 0.999999 -0.001195 -0.000286 -0.000708 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.455679120 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0043 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 -0.000179110 0.000965732 0.000444630 2 6 0.000089554 -0.001729432 -0.000264599 3 6 0.000501359 0.001335861 -0.001013427 4 6 -0.000389718 -0.000586809 0.000845214 5 6 -0.000023636 0.000020731 -0.000010807 6 6 0.000002204 -0.000016119 -0.000003423 7 6 0.000004077 0.000003371 -0.000008868 8 6 0.000020077 -0.000006688 0.000017076 9 1 -0.000002720 -0.000005633 -0.000000740 10 1 -0.000001276 -0.000001282 0.000000163 11 6 0.000000037 0.000015092 0.000015115 12 8 0.000000505 -0.000006325 -0.000006731 13 6 0.000001250 -0.000016286 -0.000009451 14 1 -0.000002433 0.000003739 0.000001254 15 1 -0.000000129 0.000004951 0.000001511 16 1 0.000001351 0.000002924 0.000002295 17 1 0.000003363 -0.000000401 -0.000004708 18 1 -0.000009406 -0.000000420 -0.000003331 19 6 -0.000025002 -0.000004504 -0.000006889 20 6 0.000036109 0.000033256 0.000023486 21 6 -0.000003713 -0.000024252 -0.000007159 22 6 -0.000017108 0.000001488 -0.000012243 23 1 0.000004741 0.000006241 0.000000222 24 1 0.000001680 0.000012641 0.000007582 25 6 -0.000040526 0.000035839 -0.000020537 26 1 0.000004709 -0.000015071 -0.000002849 27 1 0.000011824 -0.000022200 0.000003594 28 1 0.000001086 -0.000015427 0.000002092 29 1 0.000008006 0.000004679 0.000008126 30 1 0.000002843 0.000004302 0.000003402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729432 RMS 0.000307643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001722 RMS 0.000128245 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 24 out of 31 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= -1.22D-05 DEPred=-1.28D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.0492D+00 5.0083D-01 Trust test= 9.54D-01 RLast= 1.67D-01 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00002 0.00137 0.00420 0.00995 0.01617 Eigenvalues --- 0.01627 0.01780 0.01793 0.01860 0.02069 Eigenvalues --- 0.02140 0.02160 0.02172 0.02226 0.02292 Eigenvalues --- 0.02396 0.02492 0.02521 0.02623 0.02654 Eigenvalues --- 0.02734 0.03562 0.06510 0.06754 0.06896 Eigenvalues --- 0.07134 0.12234 0.12463 0.12826 0.13549 Eigenvalues --- 0.14318 0.14487 0.14923 0.15290 0.15800 Eigenvalues --- 0.15849 0.15949 0.15999 0.16050 0.16092 Eigenvalues --- 0.17995 0.19361 0.20123 0.20335 0.20789 Eigenvalues --- 0.22261 0.22493 0.22963 0.23235 0.23726 Eigenvalues --- 0.26151 0.27980 0.30193 0.30544 0.31772 Eigenvalues --- 0.32041 0.32843 0.33439 0.34018 0.34219 Eigenvalues --- 0.34497 0.34532 0.34604 0.35149 0.35375 Eigenvalues --- 0.35395 0.35586 0.35693 0.35731 0.35897 Eigenvalues --- 0.36021 0.36304 0.42145 0.42518 0.43041 Eigenvalues --- 0.43948 0.45408 0.45845 0.46212 0.47354 Eigenvalues --- 0.47996 0.50317 0.891681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.12D-05 Eigenvector: D63 D60 D62 D64 D59 1 0.41414 0.41129 0.40797 0.40663 0.40512 D61 A39 A38 A51 A49 1 0.40378 -0.00693 0.00691 -0.00602 0.00472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.51378362D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60673 0.39327 Iteration 1 RMS(Cart)= 0.00950824 RMS(Int)= 0.00015202 Iteration 2 RMS(Cart)= 0.00015729 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63784 0.00001 0.00013 0.00019 0.00032 2.63817 R2 2.62779 0.00000 -0.00017 -0.00014 -0.00031 2.62748 R3 2.04847 0.00000 -0.00003 0.00005 0.00001 2.04849 R4 2.81837 -0.00003 0.00104 -0.00120 -0.00016 2.81821 R5 2.63857 0.00001 -0.00047 0.00023 -0.00024 2.63833 R6 2.63892 0.00002 -0.00010 0.00018 0.00008 2.63901 R7 2.64536 0.00002 -0.00018 0.00024 0.00006 2.64542 R8 2.62616 -0.00002 0.00006 -0.00013 -0.00007 2.62609 R9 2.04766 0.00000 -0.00001 0.00002 0.00001 2.04767 R10 2.64062 0.00001 -0.00002 0.00006 0.00004 2.64066 R11 2.04567 -0.00000 0.00000 -0.00001 -0.00001 2.04566 R12 2.64328 0.00000 -0.00015 0.00014 -0.00001 2.64327 R13 2.83000 0.00000 0.00008 -0.00007 0.00001 2.83001 R14 2.61824 -0.00000 0.00017 -0.00019 -0.00002 2.61822 R15 2.04560 0.00000 0.00002 -0.00002 0.00000 2.04561 R16 2.04784 0.00001 -0.00002 0.00004 0.00002 2.04786 R17 2.29815 0.00001 -0.00005 0.00006 0.00001 2.29816 R18 2.86520 -0.00001 0.00004 -0.00008 -0.00004 2.86516 R19 2.06565 0.00000 -0.00002 0.00002 0.00000 2.06565 R20 2.05561 -0.00000 -0.00000 0.00000 -0.00000 2.05561 R21 2.06563 0.00000 0.00001 0.00000 0.00001 2.06564 R22 2.63692 -0.00000 0.00016 0.00015 0.00031 2.63723 R23 2.05006 -0.00000 0.00004 -0.00002 0.00003 2.05009 R24 2.63773 -0.00000 -0.00034 -0.00001 -0.00035 2.63738 R25 2.84942 0.00003 0.00009 0.00007 0.00016 2.84958 R26 2.62701 -0.00000 0.00040 -0.00009 0.00031 2.62732 R27 2.05015 -0.00000 -0.00004 -0.00001 -0.00005 2.05010 R28 2.04844 0.00001 0.00001 0.00000 0.00001 2.04846 R29 2.06256 0.00001 0.00019 0.00002 0.00021 2.06277 R30 2.06863 -0.00002 -0.00003 -0.00009 -0.00013 2.06851 R31 2.06297 -0.00000 -0.00019 0.00000 -0.00019 2.06278 A1 2.10768 0.00001 -0.00005 0.00014 0.00009 2.10777 A2 2.08594 -0.00001 -0.00004 -0.00009 -0.00013 2.08581 A3 2.08956 0.00000 0.00008 -0.00005 0.00004 2.08959 A4 2.11075 0.00001 -0.00029 0.00031 0.00004 2.11079 A5 2.06344 -0.00001 0.00011 -0.00020 -0.00009 2.06336 A6 2.10871 0.00000 0.00027 -0.00023 0.00005 2.10875 A7 2.10807 0.00001 -0.00039 0.00040 0.00002 2.10809 A8 2.10703 0.00001 0.00035 -0.00030 0.00006 2.10709 A9 2.06794 -0.00001 0.00010 -0.00019 -0.00008 2.06786 A10 2.10775 0.00001 0.00003 0.00003 0.00006 2.10781 A11 2.08385 -0.00001 -0.00010 -0.00003 -0.00013 2.08373 A12 2.09158 0.00001 0.00007 -0.00000 0.00007 2.09165 A13 2.10565 -0.00000 -0.00009 0.00008 -0.00002 2.10564 A14 2.07559 0.00000 0.00002 0.00001 0.00004 2.07563 A15 2.10194 -0.00000 0.00007 -0.00009 -0.00002 2.10192 A16 2.07016 0.00000 0.00004 -0.00004 0.00000 2.07017 A17 2.14187 -0.00000 0.00001 -0.00002 -0.00001 2.14186 A18 2.07115 -0.00000 -0.00005 0.00005 0.00001 2.07116 A19 2.10635 -0.00000 0.00005 -0.00004 0.00000 2.10636 A20 2.06611 0.00000 -0.00003 0.00002 -0.00001 2.06610 A21 2.11072 -0.00000 -0.00002 0.00003 0.00000 2.11073 A22 2.10849 0.00000 -0.00011 0.00015 0.00003 2.10852 A23 2.08177 -0.00000 0.00015 -0.00018 -0.00003 2.08174 A24 2.09292 -0.00000 -0.00003 0.00003 -0.00000 2.09292 A25 2.10604 -0.00001 -0.00012 0.00009 -0.00003 2.10601 A26 2.07642 0.00000 0.00001 -0.00000 0.00001 2.07643 A27 2.10073 0.00001 0.00011 -0.00009 0.00002 2.10074 A28 1.93627 0.00000 -0.00001 0.00006 0.00005 1.93632 A29 1.89706 0.00001 0.00004 0.00002 0.00006 1.89712 A30 1.93647 0.00000 -0.00004 0.00001 -0.00003 1.93644 A31 1.90950 -0.00000 0.00004 -0.00002 0.00002 1.90952 A32 1.87470 -0.00000 0.00000 -0.00005 -0.00005 1.87465 A33 1.90962 -0.00000 -0.00004 -0.00002 -0.00005 1.90957 A34 2.11578 -0.00001 0.00002 -0.00008 -0.00006 2.11572 A35 2.08185 -0.00001 -0.00005 -0.00005 -0.00010 2.08176 A36 2.08554 0.00001 0.00003 0.00013 0.00016 2.08569 A37 2.05596 0.00001 -0.00004 0.00005 0.00002 2.05597 A38 2.11428 -0.00001 -0.00042 -0.00023 -0.00065 2.11363 A39 2.11282 0.00001 0.00046 0.00018 0.00064 2.11346 A40 2.11587 0.00000 0.00004 -0.00001 0.00003 2.11590 A41 2.08562 0.00000 -0.00007 0.00009 0.00002 2.08564 A42 2.08169 -0.00000 0.00002 -0.00007 -0.00005 2.08164 A43 2.10758 0.00000 -0.00007 0.00008 0.00001 2.10758 A44 2.08583 -0.00000 0.00016 -0.00009 0.00007 2.08590 A45 2.08978 0.00000 -0.00009 0.00001 -0.00008 2.08970 A46 1.94450 -0.00001 -0.00003 -0.00020 -0.00022 1.94428 A47 1.93778 -0.00000 0.00015 -0.00004 0.00010 1.93789 A48 1.94446 -0.00000 -0.00008 -0.00003 -0.00011 1.94435 A49 1.87413 0.00001 -0.00043 0.00013 -0.00030 1.87383 A50 1.88666 -0.00000 -0.00010 -0.00006 -0.00015 1.88651 A51 1.87308 0.00001 0.00049 0.00021 0.00070 1.87379 D1 -3.12543 -0.00020 -0.00315 0.00326 0.00010 -3.12533 D2 -0.00914 0.00018 0.00245 -0.00224 0.00020 -0.00894 D3 0.00988 -0.00023 -0.00338 0.00362 0.00024 0.01011 D4 3.12617 0.00016 0.00222 -0.00188 0.00034 3.12650 D5 0.00020 -0.00007 -0.00081 0.00084 0.00003 0.00023 D6 3.13620 -0.00005 -0.00039 0.00045 0.00006 3.13626 D7 -3.13510 -0.00005 -0.00058 0.00048 -0.00010 -3.13520 D8 0.00090 -0.00003 -0.00016 0.00009 -0.00007 0.00084 D9 -1.46607 0.00100 0.00000 0.00000 -0.00000 -1.46607 D10 1.69422 0.00061 -0.00536 0.00558 0.00021 1.69444 D11 1.70148 0.00061 -0.00574 0.00564 -0.00010 1.70138 D12 -1.42141 0.00022 -0.01110 0.01122 0.00011 -1.42129 D13 0.01083 -0.00018 -0.00282 0.00261 -0.00021 0.01062 D14 -3.13036 -0.00016 -0.00204 0.00170 -0.00034 -3.13070 D15 3.12714 0.00020 0.00277 -0.00288 -0.00011 3.12703 D16 -0.01404 0.00023 0.00354 -0.00378 -0.00024 -0.01428 D17 -3.13035 -0.00020 -0.00275 0.00312 0.00037 -3.12997 D18 0.00999 -0.00023 -0.00334 0.00353 0.00019 0.01018 D19 -0.00705 0.00018 0.00250 -0.00233 0.00017 -0.00688 D20 3.13329 0.00015 0.00191 -0.00193 -0.00002 3.13327 D21 3.13069 0.00020 0.00288 -0.00322 -0.00034 3.13035 D22 -0.01481 0.00023 0.00334 -0.00358 -0.00024 -0.01506 D23 0.00738 -0.00018 -0.00236 0.00223 -0.00013 0.00725 D24 -3.13812 -0.00016 -0.00190 0.00186 -0.00004 -3.13816 D25 0.00304 -0.00008 -0.00140 0.00124 -0.00015 0.00288 D26 3.14137 -0.00005 -0.00033 0.00014 -0.00019 3.14118 D27 -3.13729 -0.00005 -0.00080 0.00084 0.00003 -3.13726 D28 0.00104 -0.00003 0.00026 -0.00027 -0.00001 0.00103 D29 0.00080 -0.00003 0.00009 0.00001 0.00010 0.00090 D30 3.14108 0.00001 0.00034 -0.00026 0.00008 3.14116 D31 -3.13748 -0.00005 -0.00099 0.00113 0.00014 -3.13734 D32 0.00280 -0.00002 -0.00074 0.00086 0.00012 0.00292 D33 -0.00048 0.00003 0.00005 -0.00012 -0.00006 -0.00054 D34 3.14116 0.00006 0.00049 -0.00048 0.00001 3.14117 D35 -3.14081 -0.00001 -0.00019 0.00014 -0.00004 -3.14086 D36 0.00082 0.00002 0.00025 -0.00022 0.00003 0.00086 D37 3.14121 -0.00002 0.00057 -0.00022 0.00035 3.14156 D38 -0.00031 -0.00002 0.00060 -0.00025 0.00035 0.00004 D39 -0.00169 0.00002 0.00082 -0.00049 0.00033 -0.00136 D40 3.13997 0.00002 0.00085 -0.00052 0.00033 3.14030 D41 -0.00368 0.00008 0.00110 -0.00102 0.00008 -0.00360 D42 -3.14135 0.00005 0.00064 -0.00065 -0.00001 -3.14136 D43 3.13786 0.00005 0.00066 -0.00065 0.00000 3.13786 D44 0.00020 0.00002 0.00019 -0.00029 -0.00009 0.00011 D45 1.04248 -0.00000 -0.00019 -0.00039 -0.00058 1.04190 D46 -3.14047 -0.00000 -0.00012 -0.00037 -0.00049 -3.14096 D47 -1.03997 0.00000 -0.00017 -0.00036 -0.00053 -1.04050 D48 -2.09905 -0.00000 -0.00016 -0.00041 -0.00058 -2.09962 D49 0.00119 0.00000 -0.00009 -0.00039 -0.00048 0.00070 D50 2.10170 0.00000 -0.00014 -0.00039 -0.00053 2.10117 D51 0.00707 -0.00003 -0.00050 0.00025 -0.00025 0.00682 D52 -3.11682 -0.00001 -0.00046 -0.00056 -0.00102 -3.11784 D53 -3.12892 -0.00006 -0.00093 0.00064 -0.00028 -3.12920 D54 0.03038 -0.00003 -0.00089 -0.00017 -0.00106 0.02932 D55 -0.00537 0.00003 0.00013 0.00011 0.00024 -0.00513 D56 3.13240 0.00006 0.00084 -0.00035 0.00049 3.13289 D57 3.11853 0.00001 0.00008 0.00092 0.00100 3.11953 D58 -0.02688 0.00004 0.00079 0.00046 0.00125 -0.02563 D59 -0.48946 -0.00002 -0.02569 -0.00975 -0.03545 -0.52490 D60 1.59857 -0.00002 -0.02616 -0.00975 -0.03591 1.56267 D61 -2.59794 -0.00000 -0.02550 -0.00953 -0.03502 -2.63296 D62 2.67042 0.00000 -0.02565 -0.01059 -0.03624 2.63418 D63 -1.52473 0.00001 -0.02612 -0.01058 -0.03670 -1.56143 D64 0.56194 0.00002 -0.02545 -0.01036 -0.03582 0.52613 D65 -0.00363 0.00008 0.00156 -0.00158 -0.00001 -0.00364 D66 3.13756 0.00005 0.00079 -0.00067 0.00011 3.13767 D67 -3.14140 0.00005 0.00086 -0.00112 -0.00026 3.14152 D68 -0.00022 0.00002 0.00008 -0.00022 -0.00014 -0.00036 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.062251 0.001800 NO RMS Displacement 0.009509 0.001200 NO Predicted change in Energy=-3.045837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092999 -0.557985 1.925638 2 6 0 0.050922 -0.066573 1.294025 3 6 0 1.386350 -0.150560 1.952552 4 6 0 1.793103 0.820389 2.870175 5 6 0 3.043053 0.749266 3.473286 6 6 0 3.921327 -0.294752 3.171081 7 6 0 3.516220 -1.265069 2.248639 8 6 0 2.269906 -1.192736 1.647740 9 1 0 1.968727 -1.951415 0.934954 10 1 0 4.199694 -2.071914 2.017026 11 6 0 5.278386 -0.416508 3.792618 12 8 0 6.012898 -1.341254 3.502245 13 6 0 5.725144 0.632409 4.792109 14 1 0 5.047500 0.669271 5.649020 15 1 0 6.727295 0.383598 5.134239 16 1 0 5.732698 1.626735 4.338117 17 1 0 3.327922 1.518224 4.179967 18 1 0 1.123909 1.637891 3.111048 19 6 0 -2.333248 -0.495235 1.300287 20 6 0 -2.474168 0.058129 0.026894 21 6 0 -1.326372 0.540215 -0.603956 22 6 0 -0.083284 0.478328 0.015632 23 1 0 0.792945 0.856734 -0.498254 24 1 0 -1.402961 0.968628 -1.597702 25 6 0 -3.825148 0.152432 -0.636294 26 1 0 -4.483820 -0.656595 -0.315124 27 1 0 -4.320611 1.095873 -0.386092 28 1 0 -3.739134 0.108067 -1.723570 29 1 0 -3.205534 -0.888897 1.811238 30 1 0 -1.010411 -0.998379 2.912712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396057 0.000000 3 C 2.512746 1.491335 0.000000 4 C 3.334913 2.511203 1.396503 0.000000 5 C 4.605545 3.790464 2.422185 1.389668 0.000000 6 C 5.173382 4.307602 2.816329 2.421451 1.397379 7 C 4.674313 3.788927 2.422012 2.775711 2.404411 8 C 3.433551 2.513414 1.399898 2.402990 2.775203 9 H 3.506746 2.712847 2.148895 3.385088 3.858884 10 H 5.505718 4.664379 3.407442 3.858103 3.378990 11 C 6.640796 5.804463 4.313295 3.811563 2.541203 12 O 7.320722 6.484305 5.022375 4.783188 3.631955 13 C 7.491379 6.702384 5.244164 4.380653 2.991080 14 H 7.285291 6.668826 5.266879 4.282047 2.959396 15 H 8.505216 7.715170 6.239723 5.446377 4.057846 16 H 7.561958 6.664561 5.266920 4.280825 2.958391 17 H 5.379329 4.645316 3.393510 2.134994 1.082517 18 H 3.337926 2.712577 2.146985 1.083582 2.145690 19 C 1.390402 2.422407 3.792052 4.606754 5.930878 20 C 2.427437 2.827941 4.319179 5.184099 6.541790 21 C 2.767553 2.422285 3.791011 4.677521 5.979923 22 C 2.396162 1.396144 2.511371 3.433110 4.669343 23 H 3.381342 2.148339 2.715368 3.513965 4.565925 24 H 3.852343 3.398162 4.651574 5.495336 6.747598 25 C 3.812194 4.335668 5.826975 6.656292 8.026023 26 H 4.065515 4.847822 6.313266 7.192175 8.542969 27 H 4.300793 4.825389 6.292238 6.932291 8.320967 28 H 4.556575 4.847773 6.312793 7.226032 8.568343 29 H 2.141353 3.398269 4.653011 5.387892 6.670144 30 H 1.084012 2.148217 2.717567 3.342068 4.449615 6 7 8 9 10 6 C 0.000000 7 C 1.398758 0.000000 8 C 2.419532 1.385500 0.000000 9 H 3.399624 2.142796 1.083682 0.000000 10 H 2.137203 1.082488 2.152535 2.482461 0.000000 11 C 1.497578 2.491817 3.775444 4.634223 2.656440 12 O 2.362098 2.794769 4.179861 4.828934 2.455087 13 C 2.596366 3.866394 5.015663 5.971973 4.164306 14 H 2.887523 4.201081 5.214628 6.210416 4.628634 15 H 3.491075 4.621232 5.874421 6.762415 4.704819 16 H 2.887067 4.200146 5.213298 6.209039 4.627913 17 H 2.157977 3.392963 3.857574 4.941246 4.281050 18 H 3.400627 3.859285 3.386301 4.281615 4.941659 19 C 6.531445 5.975642 4.668647 4.556415 6.758621 20 C 7.135320 6.524703 5.167015 4.960056 7.282729 21 C 6.518161 5.903139 4.583282 4.408417 6.650577 22 C 5.156687 4.580631 3.315681 3.310522 5.371519 23 H 4.957491 4.411768 3.314669 3.364855 5.148742 24 H 7.258475 6.631898 5.356710 5.129256 7.328089 25 C 8.643145 8.014227 6.646501 6.361130 8.739903 26 H 9.106649 8.422813 7.053588 6.698852 9.101949 27 H 9.083879 8.598359 7.266989 7.112447 9.402417 28 H 9.099590 8.384754 7.011874 6.624869 9.042641 29 H 7.279721 6.746466 5.486301 5.354418 7.501952 30 H 4.988375 4.582850 3.521138 3.700685 5.394435 11 12 13 14 15 11 C 0.000000 12 O 1.216133 0.000000 13 C 1.516180 2.375267 0.000000 14 H 2.162973 3.095617 1.093095 0.000000 15 H 2.130599 2.479694 1.087780 1.779977 0.000000 16 H 2.163056 3.096152 1.093092 1.762016 1.780006 17 H 2.774443 3.980580 2.627939 2.415738 3.708605 18 H 4.684524 5.738515 5.000832 4.772221 6.088061 19 C 8.009674 8.673092 8.854495 8.645404 9.877498 20 C 8.631804 9.277210 9.500831 9.410488 10.528904 21 C 7.991746 8.617755 8.879746 8.929872 9.890044 22 C 6.619204 7.254708 7.521722 7.622104 8.520158 23 H 6.336553 6.934194 7.236356 7.478326 8.195446 24 H 8.695662 9.291931 9.578758 9.706341 10.571771 25 C 10.139688 10.777094 10.995727 10.885595 12.029403 26 H 10.593954 11.190271 11.487746 11.321441 12.508664 27 H 10.577791 11.306643 11.311311 11.151954 12.370837 28 H 10.583911 11.158486 11.502242 11.483683 12.516053 29 H 8.725017 9.383157 9.537137 9.234124 10.550956 30 H 6.376659 7.056344 7.180481 6.853228 8.168056 16 17 18 19 20 16 H 0.000000 17 H 2.412413 0.000000 18 H 4.769357 2.452464 0.000000 19 C 8.876410 6.662988 4.447586 0.000000 20 C 9.402118 7.283140 4.995379 1.395564 0.000000 21 C 8.685338 6.745730 4.583670 2.389999 1.395641 22 C 7.336782 5.482644 3.519020 2.767761 2.427554 23 H 6.955901 5.361849 3.707669 3.851708 3.404054 24 H 9.305089 7.487640 5.385658 3.377376 2.148443 25 C 10.875236 8.730874 6.382972 2.528949 1.507932 26 H 11.456156 9.271407 6.960600 2.694541 2.160211 27 H 11.120657 8.917810 6.493580 3.053705 2.157967 28 H 11.347511 9.315769 7.025887 3.388835 2.160268 29 H 9.623177 7.354669 5.178634 1.084861 2.148403 30 H 7.375129 5.173041 3.397732 2.145452 3.403930 21 22 23 24 25 21 C 0.000000 22 C 1.390319 0.000000 23 H 2.145429 1.083996 0.000000 24 H 1.084866 2.141211 2.458314 0.000000 25 C 2.528893 3.812186 4.673530 2.730837 0.000000 26 H 3.388990 4.556553 5.492537 3.711880 1.091570 27 H 3.053144 4.300893 5.120374 3.161784 1.094607 28 H 2.694755 4.065360 4.754119 2.492812 1.091575 29 H 3.377391 3.852525 4.936479 4.280250 2.731062 30 H 3.851500 3.381317 4.281148 4.936299 4.673602 26 27 28 29 30 26 H 0.000000 27 H 1.761482 0.000000 28 H 1.767197 1.761455 0.000000 29 H 2.491866 3.164011 3.711271 0.000000 30 H 4.753979 5.121076 5.492291 2.458413 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2333328 0.1973553 0.1933522 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5309833576 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.26D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000045 -0.001867 0.000005 Rot= 1.000000 0.000426 0.000012 0.000256 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.455679253 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0043 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 -0.000161565 0.000980809 0.000465544 2 6 0.000025790 -0.001721833 -0.000305740 3 6 0.000582335 0.001333739 -0.000978070 4 6 -0.000434725 -0.000585552 0.000806461 5 6 -0.000000562 -0.000001555 -0.000002559 6 6 0.000000606 -0.000001340 -0.000000717 7 6 0.000008601 -0.000001350 0.000007416 8 6 -0.000013188 0.000004365 0.000000890 9 1 0.000000242 -0.000001025 0.000002401 10 1 -0.000001785 0.000000429 -0.000001821 11 6 0.000000328 0.000002825 0.000002951 12 8 -0.000001142 -0.000001260 -0.000001614 13 6 -0.000000504 -0.000001852 -0.000000563 14 1 -0.000000187 0.000000243 -0.000000526 15 1 -0.000000057 0.000000896 -0.000000915 16 1 0.000000842 0.000000725 0.000000048 17 1 -0.000000277 0.000000607 -0.000000109 18 1 -0.000000440 0.000001286 0.000001723 19 6 -0.000000137 0.000004318 0.000000716 20 6 -0.000001521 -0.000019970 -0.000015338 21 6 0.000001498 0.000002052 0.000003561 22 6 -0.000006582 0.000010123 0.000008863 23 1 0.000003138 -0.000003311 0.000002280 24 1 -0.000000323 -0.000006952 -0.000000927 25 6 0.000013501 -0.000012813 0.000005786 26 1 -0.000002561 0.000006853 0.000002125 27 1 -0.000010153 0.000011661 -0.000000636 28 1 -0.000001712 0.000006551 0.000005295 29 1 -0.000000029 -0.000005915 -0.000005135 30 1 0.000000571 -0.000002754 -0.000001391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721833 RMS 0.000307728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003132 RMS 0.000128262 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 24 out of 31 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= -1.32D-07 DEPred=-3.05D-07 R= 4.34D-01 Trust test= 4.34D-01 RLast= 8.79D-02 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00419 0.01024 0.01619 Eigenvalues --- 0.01668 0.01778 0.01802 0.01855 0.02076 Eigenvalues --- 0.02140 0.02161 0.02171 0.02226 0.02292 Eigenvalues --- 0.02400 0.02494 0.02529 0.02632 0.02637 Eigenvalues --- 0.02741 0.03562 0.06498 0.06747 0.06885 Eigenvalues --- 0.07133 0.12240 0.12461 0.12807 0.13538 Eigenvalues --- 0.14316 0.14468 0.14916 0.15275 0.15790 Eigenvalues --- 0.15835 0.15953 0.15992 0.16052 0.16093 Eigenvalues --- 0.17965 0.19369 0.20025 0.20253 0.20792 Eigenvalues --- 0.22161 0.22489 0.22962 0.23233 0.23725 Eigenvalues --- 0.26145 0.27938 0.30087 0.30519 0.31759 Eigenvalues --- 0.32024 0.32834 0.33415 0.34042 0.34219 Eigenvalues --- 0.34495 0.34536 0.34603 0.35148 0.35371 Eigenvalues --- 0.35389 0.35586 0.35691 0.35730 0.35897 Eigenvalues --- 0.36005 0.36285 0.42144 0.42515 0.43008 Eigenvalues --- 0.43936 0.45367 0.45844 0.46214 0.47346 Eigenvalues --- 0.47995 0.50318 0.891571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.76D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41309 0.41200 0.40671 0.40638 0.40562 D62 A39 A38 A49 A51 1 0.40530 -0.00701 0.00694 0.00544 -0.00504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.48029695D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77653 0.20756 0.01591 Iteration 1 RMS(Cart)= 0.00184411 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63817 -0.00000 -0.00007 0.00001 -0.00006 2.63811 R2 2.62748 0.00000 0.00006 -0.00000 0.00006 2.62754 R3 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R4 2.81821 0.00001 0.00008 -0.00004 0.00004 2.81826 R5 2.63833 -0.00001 0.00003 0.00000 0.00004 2.63837 R6 2.63901 -0.00000 -0.00002 0.00001 -0.00001 2.63900 R7 2.64542 -0.00001 -0.00002 -0.00000 -0.00002 2.64540 R8 2.62609 -0.00000 0.00002 -0.00002 0.00000 2.62609 R9 2.04767 0.00000 -0.00000 0.00001 0.00000 2.04768 R10 2.64066 0.00000 -0.00001 0.00001 0.00000 2.64067 R11 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 R12 2.64327 -0.00000 -0.00000 -0.00001 -0.00001 2.64326 R13 2.83001 -0.00000 0.00000 -0.00000 -0.00000 2.83001 R14 2.61822 0.00001 0.00001 0.00001 0.00002 2.61824 R15 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04560 R16 2.04786 -0.00000 -0.00001 0.00000 -0.00000 2.04786 R17 2.29816 0.00000 -0.00000 0.00000 -0.00000 2.29816 R18 2.86516 -0.00000 0.00001 -0.00001 0.00000 2.86517 R19 2.06565 -0.00000 -0.00000 0.00000 -0.00000 2.06565 R20 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R21 2.06564 0.00000 -0.00000 0.00000 -0.00000 2.06564 R22 2.63723 -0.00000 -0.00006 0.00000 -0.00006 2.63718 R23 2.05009 -0.00000 -0.00000 -0.00000 -0.00001 2.05008 R24 2.63738 0.00000 0.00006 -0.00000 0.00006 2.63744 R25 2.84958 -0.00000 -0.00003 -0.00000 -0.00004 2.84954 R26 2.62732 0.00000 -0.00005 -0.00001 -0.00006 2.62726 R27 2.05010 -0.00000 0.00001 -0.00000 0.00000 2.05011 R28 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R29 2.06277 -0.00000 -0.00004 -0.00000 -0.00004 2.06273 R30 2.06851 0.00001 0.00003 0.00002 0.00005 2.06856 R31 2.06278 -0.00001 0.00003 -0.00001 0.00003 2.06280 A1 2.10777 -0.00001 -0.00002 0.00001 -0.00002 2.10775 A2 2.08581 0.00000 0.00003 -0.00001 0.00002 2.08583 A3 2.08959 0.00000 -0.00001 -0.00000 -0.00001 2.08959 A4 2.11079 -0.00001 -0.00002 -0.00001 -0.00003 2.11076 A5 2.06336 0.00001 0.00002 -0.00001 0.00001 2.06337 A6 2.10875 0.00000 -0.00000 0.00002 0.00002 2.10878 A7 2.10809 0.00000 -0.00002 0.00002 0.00001 2.10809 A8 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A9 2.06786 0.00001 0.00002 -0.00002 0.00000 2.06786 A10 2.10781 -0.00000 -0.00001 0.00001 -0.00001 2.10780 A11 2.08373 0.00000 0.00002 -0.00001 0.00002 2.08374 A12 2.09165 0.00000 -0.00001 0.00000 -0.00001 2.09164 A13 2.10564 0.00000 -0.00000 0.00001 0.00001 2.10565 A14 2.07563 -0.00000 -0.00001 0.00000 -0.00001 2.07562 A15 2.10192 0.00000 0.00001 -0.00001 -0.00000 2.10192 A16 2.07017 -0.00000 0.00000 -0.00001 -0.00001 2.07016 A17 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A18 2.07116 -0.00000 -0.00000 0.00001 0.00000 2.07116 A19 2.10636 -0.00000 0.00000 -0.00001 -0.00001 2.10635 A20 2.06610 0.00000 0.00000 0.00002 0.00003 2.06612 A21 2.11073 -0.00000 -0.00000 -0.00002 -0.00002 2.11071 A22 2.10852 -0.00000 -0.00001 0.00002 0.00001 2.10853 A23 2.08174 0.00000 0.00001 -0.00000 0.00001 2.08175 A24 2.09292 -0.00000 -0.00000 -0.00002 -0.00002 2.09290 A25 2.10601 -0.00000 0.00000 -0.00001 -0.00001 2.10600 A26 2.07643 0.00000 -0.00000 0.00001 0.00001 2.07643 A27 2.10074 0.00000 0.00000 0.00000 0.00000 2.10075 A28 1.93632 -0.00000 -0.00001 0.00001 -0.00001 1.93632 A29 1.89712 0.00000 -0.00001 0.00001 -0.00000 1.89711 A30 1.93644 0.00000 0.00000 0.00000 0.00001 1.93645 A31 1.90952 0.00000 -0.00000 0.00001 0.00000 1.90952 A32 1.87465 -0.00000 0.00001 -0.00001 0.00000 1.87465 A33 1.90957 -0.00000 0.00001 -0.00002 -0.00000 1.90956 A34 2.11572 0.00000 0.00001 0.00000 0.00001 2.11574 A35 2.08176 0.00000 0.00002 0.00001 0.00003 2.08178 A36 2.08569 -0.00000 -0.00003 -0.00001 -0.00004 2.08565 A37 2.05597 0.00000 -0.00001 -0.00000 -0.00001 2.05596 A38 2.11363 -0.00000 0.00013 -0.00002 0.00011 2.11373 A39 2.11346 0.00000 -0.00012 0.00002 -0.00010 2.11335 A40 2.11590 0.00000 -0.00000 0.00000 -0.00000 2.11590 A41 2.08564 -0.00000 -0.00001 0.00000 -0.00001 2.08563 A42 2.08164 0.00000 0.00001 -0.00000 0.00001 2.08165 A43 2.10758 -0.00000 -0.00000 0.00001 0.00001 2.10759 A44 2.08590 -0.00000 -0.00001 -0.00003 -0.00004 2.08586 A45 2.08970 0.00001 0.00001 0.00002 0.00004 2.08974 A46 1.94428 0.00000 0.00005 0.00002 0.00007 1.94434 A47 1.93789 0.00000 -0.00002 -0.00000 -0.00002 1.93787 A48 1.94435 0.00000 0.00002 0.00002 0.00004 1.94440 A49 1.87383 -0.00001 0.00005 -0.00002 0.00003 1.87386 A50 1.88651 0.00000 0.00003 0.00001 0.00004 1.88655 A51 1.87379 -0.00001 -0.00014 -0.00003 -0.00017 1.87362 D1 -3.12533 -0.00020 -0.00015 0.00007 -0.00008 -3.12541 D2 -0.00894 0.00018 0.00005 -0.00001 0.00004 -0.00890 D3 0.01011 -0.00023 -0.00019 0.00000 -0.00019 0.00993 D4 3.12650 0.00015 0.00001 -0.00008 -0.00006 3.12644 D5 0.00023 -0.00008 -0.00004 -0.00003 -0.00007 0.00016 D6 3.13626 -0.00005 -0.00003 -0.00006 -0.00009 3.13617 D7 -3.13520 -0.00005 -0.00000 0.00003 0.00003 -3.13517 D8 0.00084 -0.00003 0.00001 0.00000 0.00001 0.00085 D9 -1.46607 0.00100 0.00000 0.00000 -0.00000 -1.46607 D10 1.69444 0.00061 -0.00026 -0.00007 -0.00034 1.69410 D11 1.70138 0.00061 -0.00021 0.00009 -0.00012 1.70126 D12 -1.42129 0.00022 -0.00047 0.00001 -0.00046 -1.42176 D13 0.01062 -0.00018 -0.00007 0.00002 -0.00004 0.01057 D14 -3.13070 -0.00015 -0.00001 0.00005 0.00004 -3.13065 D15 3.12703 0.00020 0.00014 -0.00006 0.00008 3.12711 D16 -0.01428 0.00023 0.00020 -0.00003 0.00016 -0.01411 D17 -3.12997 -0.00021 -0.00019 -0.00005 -0.00025 -3.13022 D18 0.01018 -0.00023 -0.00018 -0.00005 -0.00022 0.00996 D19 -0.00688 0.00018 0.00006 0.00002 0.00008 -0.00680 D20 3.13327 0.00015 0.00008 0.00003 0.00011 3.13338 D21 3.13035 0.00021 0.00019 0.00007 0.00026 3.13061 D22 -0.01506 0.00023 0.00019 0.00002 0.00021 -0.01485 D23 0.00725 -0.00018 -0.00007 -0.00001 -0.00007 0.00717 D24 -3.13816 -0.00015 -0.00007 -0.00006 -0.00013 -3.13828 D25 0.00288 -0.00008 -0.00002 -0.00003 -0.00005 0.00284 D26 3.14118 -0.00005 0.00003 -0.00002 0.00001 3.14118 D27 -3.13726 -0.00005 -0.00004 -0.00003 -0.00007 -3.13734 D28 0.00103 -0.00003 0.00001 -0.00003 -0.00002 0.00101 D29 0.00090 -0.00003 -0.00002 0.00002 -0.00000 0.00090 D30 3.14116 0.00000 -0.00000 0.00004 0.00004 3.14120 D31 -3.13734 -0.00006 -0.00007 0.00002 -0.00005 -3.13740 D32 0.00292 -0.00002 -0.00006 0.00004 -0.00002 0.00290 D33 -0.00054 0.00003 0.00002 -0.00000 0.00001 -0.00053 D34 3.14117 0.00006 0.00002 0.00000 0.00002 3.14119 D35 -3.14086 -0.00000 0.00000 -0.00003 -0.00003 -3.14088 D36 0.00086 0.00002 0.00000 -0.00002 -0.00002 0.00084 D37 3.14156 -0.00002 -0.00006 0.00005 -0.00000 3.14156 D38 0.00004 -0.00002 -0.00005 0.00006 0.00001 0.00005 D39 -0.00136 0.00002 -0.00004 0.00007 0.00003 -0.00133 D40 3.14030 0.00002 -0.00004 0.00008 0.00004 3.14035 D41 -0.00360 0.00008 0.00003 -0.00000 0.00003 -0.00358 D42 -3.14136 0.00005 0.00003 0.00005 0.00008 -3.14128 D43 3.13786 0.00005 0.00003 -0.00001 0.00002 3.13788 D44 0.00011 0.00003 0.00003 0.00004 0.00007 0.00018 D45 1.04190 -0.00000 0.00012 -0.00012 0.00000 1.04190 D46 -3.14096 0.00000 0.00010 -0.00010 0.00000 -3.14096 D47 -1.04050 -0.00000 0.00011 -0.00012 -0.00000 -1.04050 D48 -2.09962 0.00000 0.00012 -0.00011 0.00001 -2.09961 D49 0.00070 0.00000 0.00010 -0.00009 0.00001 0.00072 D50 2.10117 -0.00000 0.00011 -0.00011 0.00000 2.10117 D51 0.00682 -0.00003 0.00004 0.00007 0.00010 0.00692 D52 -3.11784 0.00001 0.00021 0.00022 0.00043 -3.11741 D53 -3.12920 -0.00005 0.00003 0.00010 0.00012 -3.12908 D54 0.02932 -0.00002 0.00020 0.00025 0.00045 0.02977 D55 -0.00513 0.00003 -0.00005 -0.00006 -0.00011 -0.00524 D56 3.13289 0.00005 -0.00008 -0.00005 -0.00013 3.13276 D57 3.11953 -0.00001 -0.00022 -0.00021 -0.00043 3.11910 D58 -0.02563 0.00002 -0.00025 -0.00020 -0.00045 -0.02609 D59 -0.52490 -0.00002 0.00688 -0.00007 0.00681 -0.51809 D60 1.56267 -0.00002 0.00697 -0.00008 0.00688 1.56955 D61 -2.63296 -0.00002 0.00680 -0.00011 0.00668 -2.62628 D62 2.63418 0.00002 0.00706 0.00009 0.00715 2.64133 D63 -1.56143 0.00002 0.00714 0.00007 0.00722 -1.55422 D64 0.52613 0.00001 0.00697 0.00005 0.00702 0.53314 D65 -0.00364 0.00008 0.00007 0.00002 0.00008 -0.00356 D66 3.13767 0.00005 0.00001 -0.00001 -0.00001 3.13766 D67 3.14152 0.00005 0.00009 0.00001 0.00010 -3.14157 D68 -0.00036 0.00003 0.00003 -0.00002 0.00001 -0.00035 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.011573 0.001800 NO RMS Displacement 0.001844 0.001200 NO Predicted change in Energy=-2.378943D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092650 -0.558617 1.925295 2 6 0 0.051043 -0.066676 1.293750 3 6 0 1.386553 -0.150469 1.952187 4 6 0 1.793076 0.820315 2.870079 5 6 0 3.042968 0.749204 3.473313 6 6 0 3.921391 -0.294662 3.171009 7 6 0 3.516489 -1.264842 2.248341 8 6 0 2.270227 -1.192511 1.647309 9 1 0 1.969188 -1.951131 0.934404 10 1 0 4.200046 -2.071591 2.016645 11 6 0 5.278375 -0.416417 3.792707 12 8 0 6.013008 -1.341035 3.502234 13 6 0 5.724897 0.632322 4.792491 14 1 0 5.047132 0.668924 5.649317 15 1 0 6.727025 0.383528 5.134697 16 1 0 5.732424 1.626751 4.338724 17 1 0 3.327655 1.518032 4.180208 18 1 0 1.123752 1.637671 3.111097 19 6 0 -2.333004 -0.495961 1.300071 20 6 0 -2.474220 0.057894 0.026959 21 6 0 -1.326582 0.540489 -0.603862 22 6 0 -0.083447 0.478710 0.015573 23 1 0 0.792664 0.857489 -0.498243 24 1 0 -1.403381 0.969195 -1.597468 25 6 0 -3.825289 0.152643 -0.635942 26 1 0 -4.486330 -0.652430 -0.309817 27 1 0 -4.317609 1.099099 -0.390868 28 1 0 -3.740115 0.101943 -1.723021 29 1 0 -3.205136 -0.890111 1.810899 30 1 0 -1.009842 -0.999441 2.912157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396026 0.000000 3 C 2.512718 1.491357 0.000000 4 C 3.334888 2.511223 1.396499 0.000000 5 C 4.605441 3.790484 2.422178 1.389669 0.000000 6 C 5.173208 4.307630 2.816332 2.421458 1.397380 7 C 4.674107 3.788953 2.422016 2.775714 2.404404 8 C 3.433371 2.513421 1.399886 2.402979 2.775189 9 H 3.506538 2.712854 2.148890 3.385080 3.858869 10 H 5.505457 4.664385 3.407434 3.858105 3.378993 11 C 6.640587 5.804489 4.313295 3.811569 2.541205 12 O 7.320471 6.484321 5.022368 4.783187 3.631951 13 C 7.491201 6.702418 5.244170 4.380665 2.991092 14 H 7.285061 6.668806 5.266879 4.282051 2.959411 15 H 8.505011 7.715199 6.239725 5.446387 4.057856 16 H 7.561885 6.664657 5.266941 4.280855 2.958411 17 H 5.379238 4.645334 3.393501 2.134990 1.082517 18 H 3.338000 2.712610 2.146993 1.083584 2.145685 19 C 1.390435 2.422397 3.792060 4.606739 5.930809 20 C 2.427448 2.827938 4.319200 5.184056 6.541761 21 C 2.767561 2.422278 3.791030 4.677481 5.979957 22 C 2.396159 1.396163 2.511422 3.433109 4.669433 23 H 3.381316 2.148329 2.715380 3.513943 4.566054 24 H 3.852353 3.398164 4.651605 5.495314 6.747684 25 C 3.812236 4.335638 5.826970 6.656124 8.025884 26 H 4.064676 4.847916 6.313429 7.191082 8.542071 27 H 4.302673 4.825152 6.291962 6.931952 8.320602 28 H 4.555833 4.847908 6.312969 7.226951 8.569191 29 H 2.141395 3.398263 4.653025 5.387907 6.670066 30 H 1.084011 2.148201 2.717536 3.342099 4.449486 6 7 8 9 10 6 C 0.000000 7 C 1.398753 0.000000 8 C 2.419532 1.385511 0.000000 9 H 3.399616 2.142794 1.083680 0.000000 10 H 2.137213 1.082486 2.152531 2.482435 0.000000 11 C 1.497577 2.491813 3.775448 4.634216 2.656462 12 O 2.362089 2.794756 4.179858 4.828918 2.455101 13 C 2.596370 3.866393 5.015668 5.971969 4.164329 14 H 2.887525 4.201066 5.214614 6.210381 4.628637 15 H 3.491074 4.621225 5.874421 6.762404 4.704836 16 H 2.887079 4.200164 5.213325 6.209072 4.627955 17 H 2.157977 3.392956 3.857560 4.941231 4.281058 18 H 3.400630 3.859289 3.386297 4.281617 4.941662 19 C 6.531339 5.975530 4.668564 4.556323 6.758463 20 C 7.135348 6.524781 5.167091 4.960193 7.282814 21 C 6.518309 5.903357 4.583459 4.408688 6.650837 22 C 5.156900 4.580914 3.315920 3.310844 5.371838 23 H 4.957802 4.412169 3.314979 3.365268 5.149216 24 H 7.258713 6.632216 5.356953 5.129610 7.328478 25 C 8.643148 8.014365 6.646652 6.361431 8.740104 26 H 9.106807 8.424033 7.055005 6.701375 9.103822 27 H 9.083538 8.598066 7.266720 7.112247 9.402119 28 H 9.099862 8.384397 7.011344 6.623681 9.041875 29 H 7.279550 6.746260 5.486147 5.354216 7.501662 30 H 4.988063 4.582440 3.520791 3.700249 5.393920 11 12 13 14 15 11 C 0.000000 12 O 1.216133 0.000000 13 C 1.516180 2.375270 0.000000 14 H 2.162969 3.095612 1.093094 0.000000 15 H 2.130596 2.479692 1.087780 1.779979 0.000000 16 H 2.163060 3.096158 1.093092 1.762019 1.780002 17 H 2.774446 3.980581 2.627953 2.415753 3.708620 18 H 4.684523 5.738510 5.000834 4.772204 6.088062 19 C 8.009534 8.672923 8.854365 8.645189 9.877347 20 C 8.631834 9.277262 9.500831 9.410367 10.528910 21 C 7.991930 8.617989 8.879888 8.929892 9.890212 22 C 6.619451 7.255001 7.521928 7.622210 8.520389 23 H 6.336930 6.934646 7.236676 7.478539 8.195810 24 H 8.695962 9.292306 9.579009 9.706450 10.572065 25 C 10.139696 10.777182 10.995636 10.885351 12.029335 26 H 10.594143 11.191158 11.487092 11.320077 12.508209 27 H 10.577428 11.306288 11.310924 11.152006 12.370443 28 H 10.584191 11.158354 11.503027 11.484273 12.516733 29 H 8.724786 9.382863 9.536937 9.233849 10.550716 30 H 6.376280 7.055870 7.180181 6.852912 8.167704 16 17 18 19 20 16 H 0.000000 17 H 2.412438 0.000000 18 H 4.769385 2.452448 0.000000 19 C 8.876398 6.662914 4.447625 0.000000 20 C 9.402214 7.283079 4.995299 1.395533 0.000000 21 C 8.685544 6.745727 4.583543 2.389994 1.395674 22 C 7.337028 5.482699 3.518919 2.767747 2.427553 23 H 6.956238 5.361940 3.707511 3.851695 3.404074 24 H 9.305400 7.487688 5.385522 3.377368 2.148471 25 C 10.875208 8.730647 6.382681 2.528981 1.507912 26 H 11.455415 9.269822 6.958465 2.693146 2.160223 27 H 11.119830 8.917416 6.493245 3.056493 2.157955 28 H 11.348955 9.317016 7.027400 3.387703 2.160291 29 H 9.623121 7.354600 5.178752 1.084857 2.148347 30 H 7.374966 5.172959 3.397964 2.145477 3.403929 21 22 23 24 25 21 C 0.000000 22 C 1.390288 0.000000 23 H 2.145425 1.083997 0.000000 24 H 1.084869 2.141192 2.458330 0.000000 25 C 2.528831 3.812108 4.673463 2.730737 0.000000 26 H 3.390210 4.557492 5.493918 3.713797 1.091547 27 H 3.050188 4.298628 5.117107 3.156815 1.094632 28 H 2.696290 4.066433 4.755734 2.495639 1.091589 29 H 3.377374 3.852507 4.936461 4.280223 2.731109 30 H 3.851506 3.381322 4.281126 4.936306 4.673654 26 27 28 29 30 26 H 0.000000 27 H 1.761502 0.000000 28 H 1.767218 1.761377 0.000000 29 H 2.489054 3.168965 3.709308 0.000000 30 H 4.752632 5.123980 5.491112 2.458463 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2333407 0.1973537 0.1933524 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5304828753 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.25D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000066 0.000298 -0.000077 Rot= 1.000000 -0.000074 0.000003 -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) = -655.455679280 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0043 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 -0.000163536 0.000965779 0.000456511 2 6 0.000036929 -0.001706941 -0.000291067 3 6 0.000558162 0.001319876 -0.000967249 4 6 -0.000429224 -0.000578257 0.000802955 5 6 -0.000001054 -0.000000322 -0.000000868 6 6 0.000000094 0.000000420 -0.000000062 7 6 -0.000000006 -0.000000324 -0.000000383 8 6 -0.000000216 0.000000194 0.000000246 9 1 -0.000000228 -0.000000258 -0.000000033 10 1 -0.000000240 0.000000107 0.000000082 11 6 0.000000241 0.000002369 0.000002234 12 8 0.000000494 -0.000001117 -0.000000925 13 6 -0.000000262 -0.000002427 -0.000001693 14 1 -0.000000081 0.000000616 -0.000000169 15 1 0.000000118 0.000000769 -0.000000219 16 1 0.000000171 0.000000684 -0.000000101 17 1 0.000000254 0.000000618 -0.000000409 18 1 -0.000000439 0.000000266 0.000000032 19 6 -0.000002805 0.000001337 -0.000000691 20 6 0.000003075 -0.000001844 0.000000197 21 6 0.000000097 -0.000000071 0.000000203 22 6 -0.000001379 0.000000797 -0.000000142 23 1 0.000000332 -0.000000585 -0.000000100 24 1 -0.000000070 -0.000000705 0.000000019 25 6 -0.000001564 -0.000000369 -0.000001107 26 1 0.000000105 0.000000291 0.000000765 27 1 -0.000000071 0.000000323 0.000000611 28 1 -0.000000108 0.000000030 0.000000930 29 1 0.000000847 -0.000001118 0.000000209 30 1 0.000000364 -0.000000136 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706941 RMS 0.000304051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000997285 RMS 0.000127477 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 24 out of 31 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= -2.76D-08 DEPred=-2.38D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.71D-02 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00419 0.01045 0.01618 Eigenvalues --- 0.01623 0.01779 0.01794 0.01857 0.02070 Eigenvalues --- 0.02140 0.02160 0.02170 0.02227 0.02293 Eigenvalues --- 0.02385 0.02486 0.02522 0.02621 0.02638 Eigenvalues --- 0.02732 0.03562 0.06491 0.06748 0.06890 Eigenvalues --- 0.07132 0.12240 0.12475 0.12824 0.13555 Eigenvalues --- 0.14317 0.14466 0.14913 0.15286 0.15789 Eigenvalues --- 0.15837 0.15955 0.15992 0.16050 0.16096 Eigenvalues --- 0.17948 0.19320 0.19994 0.20240 0.20769 Eigenvalues --- 0.22143 0.22488 0.22964 0.23234 0.23737 Eigenvalues --- 0.26132 0.27910 0.30093 0.30487 0.31762 Eigenvalues --- 0.32030 0.32838 0.33398 0.34043 0.34223 Eigenvalues --- 0.34484 0.34523 0.34602 0.35147 0.35370 Eigenvalues --- 0.35387 0.35586 0.35691 0.35730 0.35896 Eigenvalues --- 0.36001 0.36279 0.42146 0.42512 0.42996 Eigenvalues --- 0.43938 0.45360 0.45847 0.46217 0.47339 Eigenvalues --- 0.47987 0.50330 0.891481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.57D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41274 0.41232 0.40626 0.40619 0.40584 D62 A39 A38 A49 A51 1 0.40576 -0.00698 0.00687 0.00536 -0.00511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.60302366D-09. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.04249 -0.05957 0.01708 0.00000 Iteration 1 RMS(Cart)= 0.00024372 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63811 -0.00000 -0.00001 0.00000 -0.00001 2.63810 R2 2.62754 0.00000 0.00001 0.00000 0.00001 2.62755 R3 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R4 2.81826 -0.00000 0.00000 -0.00001 -0.00000 2.81825 R5 2.63837 -0.00000 0.00001 0.00000 0.00001 2.63837 R6 2.63900 -0.00000 -0.00000 0.00000 0.00000 2.63900 R7 2.64540 -0.00000 -0.00000 0.00000 -0.00000 2.64540 R8 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R9 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R10 2.64067 0.00000 -0.00000 0.00000 -0.00000 2.64067 R11 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R12 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R13 2.83001 0.00000 -0.00000 0.00000 0.00000 2.83001 R14 2.61824 -0.00000 0.00000 -0.00000 0.00000 2.61824 R15 2.04560 -0.00000 -0.00000 -0.00000 -0.00000 2.04560 R16 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04786 R17 2.29816 0.00000 -0.00000 0.00000 0.00000 2.29816 R18 2.86517 -0.00000 0.00000 -0.00001 -0.00001 2.86516 R19 2.06565 0.00000 -0.00000 0.00000 0.00000 2.06565 R20 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 R21 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06565 R22 2.63718 0.00000 -0.00001 -0.00000 -0.00001 2.63717 R23 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R24 2.63744 0.00000 0.00001 -0.00000 0.00001 2.63745 R25 2.84954 0.00000 -0.00000 0.00001 0.00000 2.84954 R26 2.62726 -0.00000 -0.00001 -0.00000 -0.00001 2.62725 R27 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R28 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R29 2.06273 -0.00000 -0.00001 -0.00000 -0.00001 2.06272 R30 2.06856 0.00000 0.00000 -0.00000 0.00000 2.06856 R31 2.06280 -0.00000 0.00000 -0.00000 0.00000 2.06281 A1 2.10775 -0.00000 -0.00000 0.00000 -0.00000 2.10775 A2 2.08583 0.00000 0.00000 -0.00000 -0.00000 2.08583 A3 2.08959 0.00000 -0.00000 0.00000 0.00000 2.08959 A4 2.11076 -0.00000 -0.00000 -0.00000 -0.00001 2.11076 A5 2.06337 0.00001 0.00000 -0.00000 0.00000 2.06337 A6 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A7 2.10809 0.00000 -0.00000 0.00001 0.00001 2.10810 A8 2.10709 -0.00000 -0.00000 -0.00000 -0.00001 2.10708 A9 2.06786 0.00001 0.00000 -0.00000 -0.00000 2.06786 A10 2.10780 -0.00000 -0.00000 0.00000 0.00000 2.10780 A11 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A12 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A13 2.10565 -0.00000 0.00000 0.00000 0.00000 2.10565 A14 2.07562 -0.00000 -0.00000 0.00000 -0.00000 2.07562 A15 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A16 2.07016 0.00000 -0.00000 -0.00000 -0.00000 2.07016 A17 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A18 2.07116 -0.00000 -0.00000 0.00000 0.00000 2.07116 A19 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A20 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 A21 2.11071 0.00000 -0.00000 0.00000 -0.00000 2.11071 A22 2.10853 -0.00000 -0.00000 0.00000 0.00000 2.10853 A23 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A24 2.09290 0.00000 -0.00000 0.00000 -0.00000 2.09290 A25 2.10600 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A26 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A27 2.10075 0.00000 -0.00000 0.00000 0.00000 2.10075 A28 1.93632 0.00000 -0.00000 0.00000 0.00000 1.93632 A29 1.89711 0.00000 -0.00000 0.00001 0.00001 1.89712 A30 1.93645 0.00000 0.00000 -0.00000 0.00000 1.93645 A31 1.90952 -0.00000 -0.00000 0.00000 0.00000 1.90952 A32 1.87465 -0.00000 0.00000 -0.00001 -0.00000 1.87465 A33 1.90956 -0.00000 0.00000 -0.00000 -0.00000 1.90956 A34 2.11574 -0.00000 0.00000 -0.00000 -0.00000 2.11574 A35 2.08178 -0.00000 0.00000 -0.00001 -0.00000 2.08178 A36 2.08565 0.00000 -0.00000 0.00001 0.00000 2.08566 A37 2.05596 0.00000 -0.00000 0.00000 0.00000 2.05597 A38 2.11373 -0.00000 0.00002 -0.00001 0.00001 2.11374 A39 2.11335 -0.00000 -0.00002 0.00000 -0.00001 2.11334 A40 2.11590 -0.00000 -0.00000 -0.00000 -0.00000 2.11590 A41 2.08563 0.00000 -0.00000 0.00000 0.00000 2.08563 A42 2.08165 0.00000 0.00000 -0.00000 0.00000 2.08165 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.08586 0.00000 -0.00000 -0.00000 -0.00000 2.08585 A45 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A46 1.94434 -0.00000 0.00001 -0.00001 -0.00000 1.94434 A47 1.93787 -0.00000 -0.00000 -0.00001 -0.00001 1.93786 A48 1.94440 0.00000 0.00000 0.00000 0.00001 1.94440 A49 1.87386 0.00000 0.00001 0.00000 0.00001 1.87387 A50 1.88655 0.00000 0.00000 0.00000 0.00001 1.88656 A51 1.87362 0.00000 -0.00002 0.00001 -0.00001 1.87361 D1 -3.12541 -0.00020 -0.00001 0.00002 0.00001 -3.12540 D2 -0.00890 0.00017 -0.00000 -0.00000 -0.00000 -0.00890 D3 0.00993 -0.00023 -0.00001 0.00001 0.00000 0.00993 D4 3.12644 0.00015 -0.00001 -0.00000 -0.00001 3.12643 D5 0.00016 -0.00008 -0.00000 0.00000 -0.00000 0.00016 D6 3.13617 -0.00005 -0.00001 -0.00001 -0.00002 3.13615 D7 -3.13517 -0.00005 0.00000 0.00000 0.00001 -3.13516 D8 0.00085 -0.00003 0.00000 -0.00001 -0.00001 0.00084 D9 -1.46607 0.00100 -0.00000 0.00000 -0.00000 -1.46608 D10 1.69410 0.00061 -0.00002 0.00000 -0.00001 1.69408 D11 1.70126 0.00061 -0.00000 0.00002 0.00002 1.70127 D12 -1.42176 0.00022 -0.00002 0.00002 0.00000 -1.42176 D13 0.01057 -0.00017 0.00000 0.00000 0.00000 0.01057 D14 -3.13065 -0.00015 0.00001 0.00001 0.00002 -3.13064 D15 3.12711 0.00020 0.00001 -0.00002 -0.00001 3.12710 D16 -0.01411 0.00023 0.00001 -0.00001 -0.00000 -0.01411 D17 -3.13022 -0.00020 -0.00002 0.00001 -0.00001 -3.13023 D18 0.00996 -0.00023 -0.00001 0.00000 -0.00001 0.00995 D19 -0.00680 0.00018 0.00000 0.00000 0.00000 -0.00680 D20 3.13338 0.00015 0.00000 -0.00000 0.00000 3.13338 D21 3.13061 0.00020 0.00002 -0.00000 0.00002 3.13062 D22 -0.01485 0.00023 0.00001 -0.00000 0.00001 -0.01484 D23 0.00717 -0.00018 -0.00000 0.00000 0.00000 0.00718 D24 -3.13828 -0.00015 -0.00000 0.00000 -0.00000 -3.13829 D25 0.00284 -0.00007 0.00000 -0.00001 -0.00001 0.00283 D26 3.14118 -0.00005 0.00000 -0.00001 -0.00001 3.14118 D27 -3.13734 -0.00005 -0.00000 -0.00000 -0.00001 -3.13734 D28 0.00101 -0.00003 -0.00000 -0.00001 -0.00001 0.00100 D29 0.00090 -0.00003 -0.00000 0.00001 0.00001 0.00091 D30 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D31 -3.13740 -0.00005 -0.00000 0.00001 0.00001 -3.13739 D32 0.00290 -0.00002 -0.00000 0.00002 0.00001 0.00292 D33 -0.00053 0.00003 0.00000 -0.00000 -0.00000 -0.00053 D34 3.14119 0.00005 0.00000 0.00000 0.00000 3.14119 D35 -3.14088 -0.00000 -0.00000 -0.00001 -0.00001 -3.14089 D36 0.00084 0.00002 -0.00000 -0.00000 -0.00000 0.00084 D37 3.14156 -0.00002 -0.00001 0.00002 0.00001 3.14157 D38 0.00005 -0.00002 -0.00001 0.00002 0.00001 0.00006 D39 -0.00133 0.00002 -0.00000 0.00002 0.00002 -0.00131 D40 3.14035 0.00002 -0.00000 0.00002 0.00002 3.14037 D41 -0.00358 0.00007 -0.00000 -0.00000 -0.00000 -0.00358 D42 -3.14128 0.00005 0.00000 0.00000 0.00000 -3.14128 D43 3.13788 0.00005 0.00000 -0.00001 -0.00001 3.13788 D44 0.00018 0.00002 0.00000 -0.00001 -0.00000 0.00018 D45 1.04190 -0.00000 0.00001 -0.00003 -0.00002 1.04188 D46 -3.14096 0.00000 0.00001 -0.00002 -0.00001 -3.14097 D47 -1.04050 0.00000 0.00001 -0.00002 -0.00001 -1.04051 D48 -2.09961 -0.00000 0.00001 -0.00003 -0.00002 -2.09963 D49 0.00072 0.00000 0.00001 -0.00002 -0.00001 0.00070 D50 2.10117 0.00000 0.00001 -0.00002 -0.00001 2.10116 D51 0.00692 -0.00003 0.00001 -0.00000 0.00001 0.00693 D52 -3.11741 0.00000 0.00004 -0.00000 0.00003 -3.11738 D53 -3.12908 -0.00005 0.00001 0.00002 0.00003 -3.12905 D54 0.02977 -0.00002 0.00004 0.00001 0.00005 0.02983 D55 -0.00524 0.00003 -0.00001 -0.00000 -0.00001 -0.00525 D56 3.13276 0.00005 -0.00001 0.00000 -0.00001 3.13275 D57 3.11910 -0.00000 -0.00004 0.00000 -0.00004 3.11906 D58 -0.02609 0.00002 -0.00004 0.00000 -0.00004 -0.02613 D59 -0.51809 -0.00001 0.00090 0.00000 0.00090 -0.51719 D60 1.56955 -0.00002 0.00091 -0.00000 0.00090 1.57045 D61 -2.62628 -0.00002 0.00088 0.00000 0.00089 -2.62539 D62 2.64133 0.00002 0.00092 0.00000 0.00092 2.64226 D63 -1.55422 0.00002 0.00093 -0.00000 0.00093 -1.55329 D64 0.53314 0.00002 0.00091 0.00000 0.00091 0.53406 D65 -0.00356 0.00008 0.00000 0.00000 0.00000 -0.00355 D66 3.13766 0.00005 -0.00000 -0.00001 -0.00001 3.13765 D67 -3.14157 0.00005 0.00001 -0.00000 0.00001 -3.14156 D68 -0.00035 0.00003 0.00000 -0.00001 -0.00001 -0.00035 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001649 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-5.569593D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3904 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4914 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3962 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3965 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3999 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3897 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3974 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3988 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4976 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3855 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2161 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3955 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3957 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5079 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3903 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0849 -DE/DX = 0.0 ! ! R28 R(22,23) 1.084 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0915 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0946 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.7652 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.5092 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.7247 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9378 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.2223 -DE/DX = 0.0 ! ! A6 A(3,2,22) 120.824 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7847 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.7272 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.4797 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7682 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3897 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.8421 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6446 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.9243 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4309 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.6114 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7197 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.6688 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6851 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3802 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9347 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8098 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2755 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.9144 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6652 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9709 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3639 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9428 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6966 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9502 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4075 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4097 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.4099 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2229 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2773 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4991 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7981 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1081 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.0863 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2321 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4979 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2697 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.756 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.5108 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.7332 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4027 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0316 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4056 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3644 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.0915 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3504 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.0727 -DE/DX = -0.0002 ! ! D2 D(19,1,2,22) -0.5099 -DE/DX = 0.0002 ! ! D3 D(30,1,2,3) 0.5689 -DE/DX = -0.0002 ! ! D4 D(30,1,2,22) 179.1317 -DE/DX = 0.0001 ! ! D5 D(2,1,19,20) 0.009 -DE/DX = -0.0001 ! ! D6 D(2,1,19,29) 179.6893 -DE/DX = -0.0001 ! ! D7 D(30,1,19,20) -179.6318 -DE/DX = -0.0001 ! ! D8 D(30,1,19,29) 0.0485 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -83.9999 -DE/DX = 0.001 ! ! D10 D(1,2,3,8) 97.0646 -DE/DX = 0.0006 ! ! D11 D(22,2,3,4) 97.4747 -DE/DX = 0.0006 ! ! D12 D(22,2,3,8) -81.4607 -DE/DX = 0.0002 ! ! D13 D(1,2,22,21) 0.6056 -DE/DX = -0.0002 ! ! D14 D(1,2,22,23) -179.3731 -DE/DX = -0.0001 ! ! D15 D(3,2,22,21) 179.1702 -DE/DX = 0.0002 ! ! D16 D(3,2,22,23) -0.8086 -DE/DX = 0.0002 ! ! D17 D(2,3,4,5) -179.3485 -DE/DX = -0.0002 ! ! D18 D(2,3,4,18) 0.5706 -DE/DX = -0.0002 ! ! D19 D(8,3,4,5) -0.3896 -DE/DX = 0.0002 ! ! D20 D(8,3,4,18) 179.5295 -DE/DX = 0.0002 ! ! D21 D(2,3,8,7) 179.3706 -DE/DX = 0.0002 ! ! D22 D(2,3,8,9) -0.8508 -DE/DX = 0.0002 ! ! D23 D(4,3,8,7) 0.411 -DE/DX = -0.0002 ! ! D24 D(4,3,8,9) -179.8104 -DE/DX = -0.0002 ! ! D25 D(3,4,5,6) 0.1626 -DE/DX = -0.0001 ! ! D26 D(3,4,5,17) 179.9766 -DE/DX = -0.0001 ! ! D27 D(18,4,5,6) -179.7561 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) 0.0579 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0516 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9775 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.7596 -DE/DX = -0.0001 ! ! D32 D(17,5,6,11) 0.1663 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0304 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.977 -DE/DX = 0.0001 ! ! D35 D(11,6,7,8) -179.9593 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.0481 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) 179.9981 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0028 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.076 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.9286 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.205 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) -179.9822 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) 179.7874 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.0102 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.6964 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9637 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6163 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.299 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.041 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3883 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3966 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.6144 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.283 -DE/DX = -0.0001 ! ! D54 D(29,19,20,25) 1.706 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.3001 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.4941 -DE/DX = 0.0001 ! ! D57 D(25,20,21,22) 178.7111 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.4947 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -29.6843 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 89.9284 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -150.4746 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 151.3372 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.05 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 30.5469 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.2038 -DE/DX = 0.0001 ! ! D66 D(20,21,22,23) 179.7749 -DE/DX = 0.0001 ! ! D67 D(24,21,22,2) -179.9985 -DE/DX = 0.0001 ! ! D68 D(24,21,22,23) -0.0198 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03536778 RMS(Int)= 0.01317163 Iteration 2 RMS(Cart)= 0.00161995 RMS(Int)= 0.01315719 Iteration 3 RMS(Cart)= 0.00001819 RMS(Int)= 0.01315719 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.01315719 Iteration 1 RMS(Cart)= 0.02167962 RMS(Int)= 0.00778936 Iteration 2 RMS(Cart)= 0.01275570 RMS(Int)= 0.00867775 Iteration 3 RMS(Cart)= 0.00752240 RMS(Int)= 0.00988839 Iteration 4 RMS(Cart)= 0.00444244 RMS(Int)= 0.01076708 Iteration 5 RMS(Cart)= 0.00262576 RMS(Int)= 0.01133009 Iteration 6 RMS(Cart)= 0.00155277 RMS(Int)= 0.01167600 Iteration 7 RMS(Cart)= 0.00091853 RMS(Int)= 0.01188475 Iteration 8 RMS(Cart)= 0.00054345 RMS(Int)= 0.01200963 Iteration 9 RMS(Cart)= 0.00032156 RMS(Int)= 0.01208398 Iteration 10 RMS(Cart)= 0.00019028 RMS(Int)= 0.01212814 Iteration 11 RMS(Cart)= 0.00011260 RMS(Int)= 0.01215432 Iteration 12 RMS(Cart)= 0.00006664 RMS(Int)= 0.01216984 Iteration 13 RMS(Cart)= 0.00003943 RMS(Int)= 0.01217903 Iteration 14 RMS(Cart)= 0.00002334 RMS(Int)= 0.01218447 Iteration 15 RMS(Cart)= 0.00001381 RMS(Int)= 0.01218769 Iteration 16 RMS(Cart)= 0.00000817 RMS(Int)= 0.01218960 Iteration 17 RMS(Cart)= 0.00000484 RMS(Int)= 0.01219072 Iteration 18 RMS(Cart)= 0.00000286 RMS(Int)= 0.01219139 Iteration 19 RMS(Cart)= 0.00000169 RMS(Int)= 0.01219179 Iteration 20 RMS(Cart)= 0.00000100 RMS(Int)= 0.01219202 Iteration 21 RMS(Cart)= 0.00000059 RMS(Int)= 0.01219216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063707 -0.487080 1.936212 2 6 0 0.080576 -0.101185 1.234503 3 6 0 1.425480 -0.146021 1.877567 4 6 0 1.777749 0.779282 2.863092 5 6 0 3.016978 0.715575 3.488784 6 6 0 3.932422 -0.286146 3.155482 7 6 0 3.572249 -1.226147 2.184306 8 6 0 2.336454 -1.161072 1.561191 9 1 0 2.066722 -1.902048 0.817712 10 1 0 4.280045 -2.006800 1.936274 11 6 0 5.279456 -0.398922 3.800137 12 8 0 6.045891 -1.288718 3.483779 13 6 0 5.675545 0.614769 4.856052 14 1 0 4.979663 0.593243 5.698958 15 1 0 6.677220 0.378189 5.208137 16 1 0 5.664033 1.628974 4.448172 17 1 0 3.262238 1.454467 4.241203 18 1 0 1.075723 1.558468 3.136046 19 6 0 -2.319825 -0.414768 1.344265 20 6 0 -2.479295 0.061102 0.041989 21 6 0 -1.334874 0.462000 -0.649431 22 6 0 -0.076228 0.390014 -0.063231 23 1 0 0.795602 0.713782 -0.620527 24 1 0 -1.427171 0.838438 -1.662851 25 6 0 -3.845933 0.167679 -0.586408 26 1 0 -4.526601 -0.588777 -0.190679 27 1 0 -4.294203 1.146612 -0.387869 28 1 0 -3.796630 0.045730 -1.670302 29 1 0 -3.190782 -0.735147 1.906788 30 1 0 -0.968493 -0.857176 2.950894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396672 0.000000 3 C 2.513129 1.491412 0.000000 4 C 3.246021 2.511558 1.396975 0.000000 5 C 4.528670 3.790954 2.423062 1.389689 0.000000 6 C 5.146679 4.308259 2.817350 2.421414 1.397344 7 C 4.701049 3.789386 2.422680 2.775379 2.404219 8 C 3.486546 2.513777 1.400106 2.402514 2.774982 9 H 3.612861 2.713228 2.148980 3.384763 3.858699 10 H 5.555649 4.664697 3.408003 3.857814 3.378897 11 C 6.611937 5.805126 4.314321 3.811584 2.541231 12 O 7.320108 6.484942 5.023333 4.783191 3.632015 13 C 7.426780 6.703125 5.245305 4.380841 2.991248 14 H 7.200534 6.664432 5.270841 4.281239 2.958373 15 H 8.448440 7.715911 6.240854 5.446551 4.058001 16 H 7.486662 6.670540 5.265353 4.282249 2.960004 17 H 5.272228 4.645780 3.394410 2.135128 1.082705 18 H 3.193905 2.713048 2.147413 1.083732 2.145545 19 C 1.390490 2.423284 3.792618 4.530199 5.861578 20 C 2.427441 2.828668 4.319666 5.157211 6.520563 21 C 2.767641 2.422784 3.791433 4.703925 6.010635 22 C 2.396285 1.396416 2.511804 3.485990 4.721305 23 H 3.381718 2.148620 2.715968 3.620014 4.671289 24 H 3.852578 3.398655 4.652025 5.546095 6.804770 25 C 3.812230 4.336528 5.827296 6.625625 8.000433 26 H 4.065174 4.847161 6.316720 7.137362 8.493843 27 H 4.301907 4.829884 6.286325 6.897266 8.286591 28 H 4.556282 4.846876 6.316216 7.222428 8.572638 29 H 2.141693 3.399361 4.653794 5.281507 6.568378 30 H 1.084258 2.148968 2.718249 3.198054 4.318199 6 7 8 9 10 6 C 0.000000 7 C 1.398753 0.000000 8 C 2.419581 1.385531 0.000000 9 H 3.399580 2.142670 1.083772 0.000000 10 H 2.137279 1.082550 2.152554 2.482126 0.000000 11 C 1.497598 2.491941 3.775581 4.634211 2.656705 12 O 2.362135 2.794897 4.180019 4.828858 2.455326 13 C 2.596548 3.866659 5.015899 5.972115 4.164751 14 H 2.887786 4.200449 5.213952 6.207920 4.626822 15 H 3.491224 4.621503 5.874673 6.762544 4.705285 16 H 2.887422 4.201471 5.214575 6.212004 4.630756 17 H 2.158163 3.393025 3.857536 4.941229 4.281238 18 H 3.400545 3.859084 3.386076 4.281580 4.941484 19 C 6.510580 6.006708 4.720696 4.661659 6.814934 20 C 7.136143 6.547344 5.195490 5.012182 7.318005 21 C 6.540756 5.912678 4.582561 4.394552 6.656437 22 C 5.185228 4.579824 3.296309 3.259117 5.359091 23 H 5.009765 4.397747 3.263311 3.244510 5.106872 24 H 7.294263 6.637570 5.343909 5.086329 7.322663 25 C 8.643524 8.040462 6.678299 6.419876 8.782015 26 H 9.101838 8.463933 7.106201 6.798047 9.170154 27 H 9.071136 8.609712 7.286279 7.156055 9.426737 28 H 9.117927 8.412851 7.036594 6.660553 9.080361 29 H 7.245749 6.786507 5.554385 5.494460 7.578339 30 H 4.938309 4.619755 3.598097 3.854186 5.467928 11 12 13 14 15 11 C 0.000000 12 O 1.216241 0.000000 13 C 1.516381 2.375617 0.000000 14 H 2.163282 3.096068 1.093255 0.000000 15 H 2.130753 2.480033 1.087790 1.780127 0.000000 16 H 2.163379 3.096578 1.093211 1.762262 1.780044 17 H 2.774664 3.980889 2.628152 2.411702 3.708832 18 H 4.684418 5.738463 5.000735 4.768745 6.087971 19 C 7.986278 8.679085 8.793096 8.559321 9.823701 20 C 8.633280 9.292294 9.485945 9.376595 10.518145 21 C 8.018055 8.638526 8.915136 8.955035 9.925309 22 C 6.650669 7.271848 7.571840 7.668518 8.567177 23 H 6.394164 6.958511 7.335977 7.580026 8.287302 24 H 8.738086 9.319831 9.643376 9.762371 10.635011 25 C 10.140786 10.795170 10.976283 10.843343 12.014899 26 H 10.588740 11.214685 11.445602 11.245179 12.474287 27 H 10.563287 11.306549 11.277298 11.106768 12.340092 28 H 10.606544 11.190198 11.516910 11.472973 12.534951 29 H 8.685779 9.386665 9.440984 9.105018 10.464983 30 H 6.322031 7.047821 7.066788 6.710897 8.067105 16 17 18 19 20 16 H 0.000000 17 H 2.417004 0.000000 18 H 4.772760 2.452150 0.000000 19 C 8.806424 6.560924 4.316698 0.000000 20 C 9.390764 7.248452 4.945042 1.395637 0.000000 21 C 8.736823 6.785037 4.619854 2.390329 1.395880 22 C 7.405294 5.550367 3.595504 2.768112 2.427752 23 H 7.087376 5.501757 3.860544 3.852261 3.404389 24 H 9.394398 7.564913 5.460067 3.377884 2.148883 25 C 10.859182 8.688368 6.325634 2.528981 1.507959 26 H 11.414306 9.191433 6.860305 2.693732 2.160542 27 H 11.080904 8.866955 6.436125 3.055546 2.158009 28 H 11.377457 9.314401 7.009221 3.388308 2.160452 29 H 9.510807 7.203150 4.997480 1.085191 2.148883 30 H 7.239695 4.990759 3.169926 2.145479 3.404039 21 22 23 24 25 21 C 0.000000 22 C 1.390324 0.000000 23 H 2.145497 1.084201 0.000000 24 H 1.085009 2.141242 2.458190 0.000000 25 C 2.529034 3.812325 4.673675 2.731127 0.000000 26 H 3.391417 4.558519 5.496114 3.716275 1.091850 27 H 3.048727 4.297574 5.113471 3.152844 1.094840 28 H 2.697351 4.067260 4.757827 2.498555 1.091847 29 H 3.378137 3.853233 4.937405 4.281216 2.731363 30 H 3.851856 3.381799 4.281937 4.936814 4.673595 26 27 28 29 30 26 H 0.000000 27 H 1.761951 0.000000 28 H 1.767694 1.761861 0.000000 29 H 2.491025 3.166071 3.711118 0.000000 30 H 4.754119 5.120825 5.492636 2.458377 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2300354 0.1980366 0.1926658 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5215487459 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.25D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.47D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.012052 0.003681 -0.019363 Rot= 0.999998 -0.000979 -0.000250 -0.001498 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) = -655.455892461 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0043 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 0.000209633 -0.000549227 -0.000018388 2 6 0.000372636 0.006073578 0.000971971 3 6 -0.002491877 -0.004934216 0.003592893 4 6 0.000069076 0.000629072 -0.000467956 5 6 -0.000272195 0.000031096 -0.000052469 6 6 0.000127356 -0.000093203 0.000045813 7 6 0.000017936 -0.000001621 -0.000172324 8 6 0.001359529 0.001723218 -0.002241781 9 1 0.000054895 0.000051521 -0.000017787 10 1 -0.000081374 -0.000048495 0.000123327 11 6 0.000010827 -0.000061831 -0.000026043 12 8 -0.000058043 0.000132705 0.000054471 13 6 -0.000058120 -0.000001841 -0.000021054 14 1 0.000074849 -0.000000371 -0.000073723 15 1 -0.000009693 -0.000005512 0.000005098 16 1 -0.000019563 -0.000073717 0.000015620 17 1 -0.000056178 -0.000093360 -0.000088549 18 1 0.000154973 0.000105720 -0.000233755 19 6 0.000183994 0.000012422 0.000118669 20 6 0.000080946 0.000110653 -0.000080666 21 6 -0.000011643 -0.000043089 -0.000032608 22 6 0.000218594 -0.002808253 -0.001181060 23 1 -0.000095465 -0.000100879 0.000031313 24 1 -0.000049356 0.000082755 0.000138367 25 6 -0.000121906 -0.000050109 -0.000071109 26 1 0.000137260 0.000139258 -0.000088482 27 1 0.000036979 -0.000112508 -0.000042562 28 1 -0.000033072 0.000020956 0.000180474 29 1 0.000192256 0.000062393 -0.000123847 30 1 0.000056744 -0.000197115 -0.000243852 ------------------------------------------------------------------- Cartesian Forces: Max 0.006073578 RMS 0.001066146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002435784 RMS 0.000350985 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 25 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00005 0.00136 0.00419 0.01048 0.01618 Eigenvalues --- 0.01623 0.01779 0.01795 0.01857 0.02070 Eigenvalues --- 0.02140 0.02161 0.02172 0.02227 0.02294 Eigenvalues --- 0.02387 0.02486 0.02523 0.02621 0.02640 Eigenvalues --- 0.02732 0.03562 0.06491 0.06749 0.06891 Eigenvalues --- 0.07132 0.12237 0.12481 0.12824 0.13556 Eigenvalues --- 0.14320 0.14465 0.14913 0.15285 0.15790 Eigenvalues --- 0.15838 0.15955 0.15992 0.16050 0.16097 Eigenvalues --- 0.17938 0.19328 0.19964 0.20236 0.20768 Eigenvalues --- 0.22141 0.22486 0.22959 0.23234 0.23731 Eigenvalues --- 0.26132 0.27909 0.30094 0.30490 0.31760 Eigenvalues --- 0.32030 0.32838 0.33398 0.34043 0.34223 Eigenvalues --- 0.34484 0.34523 0.34602 0.35147 0.35369 Eigenvalues --- 0.35387 0.35586 0.35691 0.35730 0.35896 Eigenvalues --- 0.36001 0.36277 0.42146 0.42511 0.42994 Eigenvalues --- 0.43908 0.45360 0.45846 0.46217 0.47338 Eigenvalues --- 0.47987 0.50322 0.891481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28381637D-03 EMin= 4.56656168D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07758403 RMS(Int)= 0.00155745 Iteration 2 RMS(Cart)= 0.00390090 RMS(Int)= 0.00029351 Iteration 3 RMS(Cart)= 0.00000729 RMS(Int)= 0.00029350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029350 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000145 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63933 -0.00041 0.00000 -0.00085 -0.00071 2.63862 R2 2.62765 -0.00023 0.00000 -0.00040 -0.00040 2.62725 R3 2.04895 -0.00016 0.00000 -0.00044 -0.00044 2.04851 R4 2.81836 -0.00079 0.00000 -0.00352 -0.00352 2.81484 R5 2.63884 0.00004 0.00000 -0.00002 0.00011 2.63896 R6 2.63990 -0.00021 0.00000 -0.00023 -0.00010 2.63980 R7 2.64582 0.00011 0.00000 0.00001 0.00014 2.64596 R8 2.62613 -0.00023 0.00000 -0.00048 -0.00048 2.62566 R9 2.04796 -0.00008 0.00000 -0.00022 -0.00022 2.04774 R10 2.64060 0.00016 0.00000 0.00041 0.00028 2.64087 R11 2.04602 -0.00014 0.00000 -0.00044 -0.00044 2.04558 R12 2.64326 -0.00001 0.00000 0.00014 -0.00000 2.64326 R13 2.83005 -0.00007 0.00000 -0.00040 -0.00040 2.82965 R14 2.61827 -0.00013 0.00000 -0.00031 -0.00031 2.61796 R15 2.04572 -0.00005 0.00000 -0.00012 -0.00012 2.04561 R16 2.04803 -0.00004 0.00000 -0.00012 -0.00012 2.04791 R17 2.29836 -0.00015 0.00000 -0.00018 -0.00018 2.29818 R18 2.86555 -0.00011 0.00000 -0.00009 -0.00009 2.86546 R19 2.06595 -0.00010 0.00000 -0.00032 -0.00032 2.06563 R20 2.05562 -0.00001 0.00000 -0.00000 -0.00000 2.05562 R21 2.06587 -0.00007 0.00000 -0.00026 -0.00026 2.06561 R22 2.63737 0.00003 0.00000 -0.00000 -0.00014 2.63723 R23 2.05071 -0.00024 0.00000 -0.00066 -0.00066 2.05005 R24 2.63783 -0.00023 0.00000 -0.00016 -0.00030 2.63753 R25 2.84963 -0.00001 0.00000 -0.00017 -0.00017 2.84946 R26 2.62733 -0.00013 0.00000 -0.00044 -0.00045 2.62688 R27 2.05037 -0.00010 0.00000 -0.00036 -0.00036 2.05001 R28 2.04884 -0.00012 0.00000 -0.00032 -0.00032 2.04853 R29 2.06330 -0.00021 0.00000 -0.00057 -0.00057 2.06273 R30 2.06895 -0.00012 0.00000 -0.00031 -0.00031 2.06864 R31 2.06329 -0.00018 0.00000 -0.00055 -0.00055 2.06274 A1 2.10815 -0.00012 0.00000 -0.00044 -0.00019 2.10796 A2 2.08580 0.00002 0.00000 -0.00001 -0.00013 2.08567 A3 2.08918 0.00010 0.00000 0.00045 0.00033 2.08951 A4 2.11049 -0.00042 0.00000 0.00397 0.00236 2.11285 A5 2.06247 0.00010 0.00000 0.00134 0.00031 2.06278 A6 2.10894 0.00037 0.00000 -0.00064 -0.00224 2.10670 A7 2.10792 -0.00046 0.00000 0.00268 0.00109 2.10901 A8 2.10725 0.00032 0.00000 0.00054 -0.00104 2.10621 A9 2.06638 0.00021 0.00000 0.00201 0.00100 2.06738 A10 2.10846 -0.00017 0.00000 -0.00078 -0.00053 2.10792 A11 2.08353 0.00007 0.00000 0.00008 -0.00004 2.08349 A12 2.09118 0.00010 0.00000 0.00070 0.00058 2.09176 A13 2.10560 0.00010 0.00000 0.00024 0.00020 2.10580 A14 2.07556 -0.00007 0.00000 0.00022 0.00023 2.07579 A15 2.10202 -0.00003 0.00000 -0.00045 -0.00045 2.10157 A16 2.06994 0.00001 0.00000 0.00027 0.00008 2.07002 A17 2.14192 -0.00000 0.00000 0.00004 0.00012 2.14203 A18 2.07131 -0.00001 0.00000 -0.00026 -0.00018 2.07113 A19 2.10640 -0.00009 0.00000 0.00017 0.00014 2.10654 A20 2.06615 0.00004 0.00000 0.00007 0.00009 2.06623 A21 2.11063 0.00006 0.00000 -0.00023 -0.00021 2.11041 A22 2.10919 -0.00005 0.00000 -0.00077 -0.00055 2.10864 A23 2.08145 0.00005 0.00000 0.00035 0.00021 2.08166 A24 2.09254 0.00000 0.00000 0.00044 0.00030 2.09284 A25 2.10591 0.00005 0.00000 -0.00002 -0.00002 2.10588 A26 2.07642 -0.00001 0.00000 0.00032 0.00032 2.07674 A27 2.10086 -0.00005 0.00000 -0.00029 -0.00029 2.10057 A28 1.93634 0.00001 0.00000 0.00006 0.00006 1.93640 A29 1.89708 0.00000 0.00000 -0.00009 -0.00009 1.89699 A30 1.93652 -0.00003 0.00000 -0.00007 -0.00007 1.93645 A31 1.90954 -0.00001 0.00000 -0.00004 -0.00004 1.90949 A32 1.87468 0.00000 0.00000 0.00011 0.00011 1.87479 A33 1.90946 0.00002 0.00000 0.00003 0.00003 1.90949 A34 2.11552 0.00014 0.00000 0.00041 0.00037 2.11590 A35 2.08174 -0.00007 0.00000 0.00040 0.00040 2.08214 A36 2.08592 -0.00007 0.00000 -0.00081 -0.00081 2.08512 A37 2.05606 -0.00003 0.00000 -0.00014 -0.00033 2.05573 A38 2.11355 0.00003 0.00000 0.00011 0.00019 2.11374 A39 2.11333 0.00000 0.00000 0.00018 0.00027 2.11360 A40 2.11588 -0.00009 0.00000 0.00026 0.00022 2.11610 A41 2.08581 0.00000 0.00000 -0.00027 -0.00026 2.08556 A42 2.08149 0.00009 0.00000 0.00002 0.00004 2.08153 A43 2.10796 0.00002 0.00000 -0.00042 -0.00020 2.10776 A44 2.08569 -0.00000 0.00000 -0.00034 -0.00048 2.08521 A45 2.08953 -0.00002 0.00000 0.00081 0.00067 2.09020 A46 1.94441 -0.00001 0.00000 -0.00003 -0.00003 1.94438 A47 1.93766 0.00003 0.00000 0.00078 0.00078 1.93844 A48 1.94429 0.00003 0.00000 -0.00001 -0.00001 1.94428 A49 1.87392 -0.00000 0.00000 -0.00011 -0.00011 1.87381 A50 1.88659 -0.00002 0.00000 -0.00024 -0.00024 1.88635 A51 1.87378 -0.00003 0.00000 -0.00043 -0.00043 1.87335 D1 3.11533 0.00057 0.00000 0.05627 0.05639 -3.11147 D2 0.02781 -0.00066 0.00000 -0.04165 -0.04166 -0.01385 D3 -0.03771 0.00057 0.00000 0.05674 0.05683 0.01913 D4 -3.12523 -0.00066 0.00000 -0.04118 -0.04121 3.11675 D5 -0.01562 0.00024 0.00000 0.01597 0.01598 0.00036 D6 3.12549 0.00016 0.00000 0.00833 0.00832 3.13381 D7 3.13744 0.00024 0.00000 0.01549 0.01553 -3.13022 D8 -0.00464 0.00016 0.00000 0.00785 0.00787 0.00323 D9 -1.25664 -0.00021 0.00000 0.00000 0.00000 -1.25663 D10 1.82251 0.00118 0.00000 0.09978 0.09976 1.92227 D11 1.82944 0.00105 0.00000 0.10060 0.10060 1.93003 D12 -1.37460 0.00244 0.00000 0.20037 0.20035 -1.17425 D13 -0.02613 0.00070 0.00000 0.04412 0.04411 0.01799 D14 3.12104 0.00053 0.00000 0.03224 0.03222 -3.12993 D15 -3.11370 -0.00050 0.00000 -0.05385 -0.05372 3.11577 D16 0.03347 -0.00068 0.00000 -0.06573 -0.06562 -0.03215 D17 3.11051 0.00064 0.00000 0.05536 0.05541 -3.11726 D18 -0.03758 0.00065 0.00000 0.05588 0.05593 0.01834 D19 0.02993 -0.00072 0.00000 -0.04208 -0.04209 -0.01216 D20 -3.11817 -0.00071 0.00000 -0.04155 -0.04158 3.12344 D21 -3.11029 -0.00060 0.00000 -0.05479 -0.05474 3.11816 D22 0.03262 -0.00076 0.00000 -0.06564 -0.06559 -0.03297 D23 -0.02968 0.00073 0.00000 0.04268 0.04268 0.01300 D24 3.11323 0.00057 0.00000 0.03183 0.03183 -3.13813 D25 -0.01270 0.00029 0.00000 0.01753 0.01753 0.00483 D26 3.13066 0.00019 0.00000 0.00853 0.00852 3.13918 D27 3.13542 0.00028 0.00000 0.01700 0.01701 -3.13075 D28 -0.00440 0.00018 0.00000 0.00800 0.00801 0.00360 D29 -0.00542 0.00015 0.00000 0.00737 0.00736 0.00194 D30 -3.14114 -0.00000 0.00000 -0.00120 -0.00120 3.14084 D31 3.13438 0.00024 0.00000 0.01651 0.01651 -3.13230 D32 -0.00134 0.00009 0.00000 0.00794 0.00794 0.00660 D33 0.00569 -0.00013 0.00000 -0.00680 -0.00679 -0.00111 D34 -3.13057 -0.00016 0.00000 -0.01078 -0.01076 -3.14133 D35 -3.14154 0.00001 0.00000 0.00143 0.00142 -3.14012 D36 0.00539 -0.00001 0.00000 -0.00255 -0.00254 0.00285 D37 3.13799 0.00009 0.00000 0.00386 0.00385 -3.14134 D38 -0.00352 0.00007 0.00000 0.00394 0.00394 0.00042 D39 0.00228 -0.00006 0.00000 -0.00472 -0.00472 -0.00244 D40 -3.13923 -0.00008 0.00000 -0.00464 -0.00463 3.13932 D41 0.01215 -0.00032 0.00000 -0.01867 -0.01864 -0.00649 D42 -3.13077 -0.00016 0.00000 -0.00776 -0.00772 -3.13849 D43 -3.13492 -0.00029 0.00000 -0.01459 -0.01458 3.13369 D44 0.00535 -0.00013 0.00000 -0.00367 -0.00366 0.00169 D45 1.04188 0.00001 0.00000 -0.00020 -0.00020 1.04168 D46 -3.14097 0.00001 0.00000 -0.00027 -0.00027 -3.14124 D47 -1.04062 0.00002 0.00000 -0.00034 -0.00034 -1.04095 D48 -2.09963 -0.00000 0.00000 -0.00012 -0.00012 -2.09975 D49 0.00070 -0.00001 0.00000 -0.00019 -0.00019 0.00052 D50 2.10106 0.00000 0.00000 -0.00025 -0.00025 2.10081 D51 0.00096 0.00015 0.00000 0.00813 0.00812 0.00908 D52 -3.11725 0.00003 0.00000 0.00084 0.00083 -3.11641 D53 -3.14015 0.00023 0.00000 0.01579 0.01579 -3.12436 D54 0.02483 0.00011 0.00000 0.00850 0.00850 0.03333 D55 0.00073 -0.00011 0.00000 -0.00564 -0.00564 -0.00491 D56 -3.13935 -0.00015 0.00000 -0.00953 -0.00951 3.13433 D57 3.11894 0.00001 0.00000 0.00165 0.00164 3.12058 D58 -0.02113 -0.00002 0.00000 -0.00224 -0.00222 -0.02336 D59 -0.52035 0.00005 0.00000 0.00275 0.00275 -0.51760 D60 1.56727 0.00006 0.00000 0.00311 0.00311 1.57038 D61 -2.62855 0.00007 0.00000 0.00309 0.00308 -2.62547 D62 2.64540 -0.00007 0.00000 -0.00477 -0.00477 2.64063 D63 -1.55017 -0.00006 0.00000 -0.00441 -0.00441 -1.55458 D64 0.53720 -0.00006 0.00000 -0.00444 -0.00444 0.53276 D65 0.01221 -0.00033 0.00000 -0.02101 -0.02097 -0.00877 D66 -3.13497 -0.00015 0.00000 -0.00911 -0.00905 3.13917 D67 -3.13090 -0.00029 0.00000 -0.01712 -0.01712 3.13517 D68 0.00511 -0.00012 0.00000 -0.00522 -0.00519 -0.00008 Item Value Threshold Converged? Maximum Force 0.002482 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.249173 0.001800 NO RMS Displacement 0.076130 0.001200 NO Predicted change in Energy=-7.102498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114865 -0.411628 1.985701 2 6 0 0.048154 -0.051440 1.302109 3 6 0 1.383193 -0.141000 1.956633 4 6 0 1.752913 0.762588 2.955748 5 6 0 3.009324 0.695773 3.545242 6 6 0 3.932761 -0.274397 3.146477 7 6 0 3.566191 -1.174400 2.140430 8 6 0 2.313550 -1.106265 1.552647 9 1 0 2.041821 -1.811833 0.776273 10 1 0 4.284088 -1.924587 1.834448 11 6 0 5.298831 -0.387995 3.749062 12 8 0 6.073008 -1.247205 3.373002 13 6 0 5.704912 0.585813 4.838128 14 1 0 5.033326 0.513272 5.697513 15 1 0 6.720201 0.353887 5.152259 16 1 0 5.663166 1.616425 4.476326 17 1 0 3.265378 1.412362 4.315101 18 1 0 1.050648 1.526529 3.267902 19 6 0 -2.354159 -0.359661 1.357746 20 6 0 -2.475786 0.051837 0.029787 21 6 0 -1.309255 0.399867 -0.652943 22 6 0 -0.066813 0.345230 -0.031899 23 1 0 0.824039 0.618824 -0.585666 24 1 0 -1.370970 0.717189 -1.688477 25 6 0 -3.824623 0.137953 -0.638708 26 1 0 -4.522943 -0.590217 -0.222056 27 1 0 -4.267888 1.129768 -0.504023 28 1 0 -3.748976 -0.041358 -1.712773 29 1 0 -3.241437 -0.651889 1.909309 30 1 0 -1.047483 -0.745126 3.014947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396298 0.000000 3 C 2.512843 1.489547 0.000000 4 C 3.247141 2.510650 1.396923 0.000000 5 C 4.546146 3.789260 2.422430 1.389437 0.000000 6 C 5.181193 4.305992 2.816704 2.421457 1.397490 7 C 4.745319 3.786873 2.422226 2.775724 2.404401 8 C 3.524782 2.511462 1.400181 2.403251 2.775225 9 H 3.658956 2.711125 2.149122 3.385443 3.858929 10 H 5.608977 4.662102 3.407537 3.858118 3.379072 11 C 6.651729 5.802624 4.313471 3.811393 2.541247 12 O 7.368061 6.482076 5.022366 4.782948 3.631940 13 C 7.459262 6.701375 5.244857 4.380970 2.991628 14 H 7.241080 6.670113 5.267421 4.282586 2.960095 15 H 8.485362 7.713894 6.240240 5.446618 4.058325 16 H 7.500528 6.662265 5.268355 4.281503 2.959290 17 H 5.285790 4.644498 3.393807 2.134853 1.082473 18 H 3.176467 2.712807 2.147246 1.083616 2.145573 19 C 1.390279 2.422644 3.791342 4.547647 5.887786 20 C 2.427448 2.828382 4.317596 5.191176 6.546717 21 C 2.767445 2.422492 3.788363 4.746692 6.030127 22 C 2.396239 1.396475 2.508624 3.523014 4.730902 23 H 3.381288 2.148242 2.711691 3.664026 4.673947 24 H 3.852195 3.398281 4.648519 5.597280 6.824899 25 C 3.812132 4.336017 5.825372 6.664772 8.032398 26 H 4.064613 4.848535 6.311174 7.163441 8.519469 27 H 4.303043 4.825514 6.293202 6.953768 8.339227 28 H 4.555694 4.848486 6.309804 7.260317 8.594457 29 H 2.141464 3.398624 4.653005 5.295217 6.600340 30 H 1.084024 2.148356 2.719041 3.181025 4.337635 6 7 8 9 10 6 C 0.000000 7 C 1.398753 0.000000 8 C 2.419534 1.385367 0.000000 9 H 3.399593 2.142650 1.083706 0.000000 10 H 2.137283 1.082489 2.152228 2.481976 0.000000 11 C 1.497384 2.491620 3.775189 4.633886 2.656420 12 O 2.361848 2.794399 4.179364 4.828279 2.454838 13 C 2.596567 3.866529 5.015860 5.972069 4.164486 14 H 2.887810 4.201614 5.215361 6.210782 4.629016 15 H 3.491092 4.621099 5.874337 6.762162 4.704675 16 H 2.887561 4.200288 5.213528 6.209467 4.628190 17 H 2.157832 3.392789 3.857540 4.941238 4.280963 18 H 3.400684 3.859297 3.386536 4.281974 4.941673 19 C 6.536986 6.027183 4.731058 4.666000 6.836853 20 C 7.133699 6.516438 5.157329 4.943610 7.270416 21 C 6.509144 5.835343 4.500864 4.261923 6.547953 22 C 5.146125 4.497445 3.206829 3.122884 5.250301 23 H 4.938713 4.262235 3.125213 3.040718 4.929283 24 H 7.244971 6.527956 5.235033 4.911018 7.167264 25 C 8.641450 8.004375 6.635306 6.341846 8.724779 26 H 9.107452 8.447290 7.081914 6.751676 9.141857 27 H 9.085619 8.583421 7.248797 7.078461 9.377304 28 H 9.092618 8.345216 6.967870 6.547004 8.981060 29 H 7.289870 6.831562 5.584939 5.526487 7.632752 30 H 5.004170 4.715405 3.683108 3.961480 5.586623 11 12 13 14 15 11 C 0.000000 12 O 1.216147 0.000000 13 C 1.516334 2.375299 0.000000 14 H 2.163154 3.095734 1.093083 0.000000 15 H 2.130645 2.479539 1.087787 1.779959 0.000000 16 H 2.163182 3.096074 1.093071 1.762085 1.779947 17 H 2.774278 3.980407 2.628320 2.417658 3.709044 18 H 4.684440 5.738358 5.001273 4.774037 6.088491 19 C 8.017945 8.710117 8.829246 8.612231 9.861617 20 C 8.629665 9.270732 9.504162 9.419278 10.530771 21 C 7.979045 8.568482 8.909824 8.976050 9.908312 22 C 6.604803 7.199070 7.555650 7.672406 8.540441 23 H 6.310888 6.834090 7.296681 7.563569 8.231568 24 H 8.676089 9.213590 9.627146 9.778009 10.601638 25 C 10.137384 10.769196 11.000379 10.897331 12.032259 26 H 10.596127 11.208490 11.471596 11.295188 12.497315 27 H 10.578962 11.296701 11.326571 11.196057 12.382796 28 H 10.574242 11.126120 11.518838 11.504294 12.525516 29 H 8.740166 9.447523 9.494580 9.174955 10.524379 30 H 6.398606 7.147145 7.119706 6.764315 8.130981 16 17 18 19 20 16 H 0.000000 17 H 2.411850 0.000000 18 H 4.769035 2.452486 0.000000 19 C 8.826548 6.592814 4.335794 0.000000 20 C 9.405434 7.292181 5.009575 1.395565 0.000000 21 C 8.740942 6.828899 4.712911 2.389891 1.395722 22 C 7.400857 5.580204 3.678705 2.767659 2.427557 23 H 7.073621 5.532391 3.965509 3.851652 3.404277 24 H 9.396409 7.617214 5.575389 3.377239 2.148428 25 C 10.879687 8.742565 6.399844 2.528975 1.507867 26 H 11.432448 9.233312 6.908353 2.693057 2.160211 27 H 11.120546 8.947285 6.532355 3.057277 2.158360 28 H 11.386027 9.362143 7.092375 3.387465 2.160142 29 H 9.540796 7.237929 5.001328 1.084842 2.148036 30 H 7.262600 4.994589 3.102669 2.145297 3.403877 21 22 23 24 25 21 C 0.000000 22 C 1.390087 0.000000 23 H 2.145556 1.084033 0.000000 24 H 1.084820 2.140895 2.458442 0.000000 25 C 2.529008 3.812128 4.673768 2.730923 0.000000 26 H 3.390239 4.557227 5.494016 3.714113 1.091550 27 H 3.050974 4.299702 5.118149 3.156784 1.094678 28 H 2.696323 4.066093 4.755910 2.496176 1.091554 29 H 3.377078 3.852373 4.936366 4.279847 2.730631 30 H 3.851356 3.381399 4.281047 4.936113 4.673492 26 27 28 29 30 26 H 0.000000 27 H 1.761507 0.000000 28 H 1.767062 1.761216 0.000000 29 H 2.487725 3.170500 3.708075 0.000000 30 H 4.751948 5.125367 5.490418 2.458570 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2333244 0.1987603 0.1921679 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8009319793 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.26D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.78D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.019340 0.023160 0.013107 Rot= 0.999994 -0.002562 -0.001674 -0.001736 Ang= -0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456569700 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0043 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 -0.000480139 0.002085670 0.000772638 2 6 0.000751307 -0.003667362 -0.000040558 3 6 0.000290878 0.002975294 -0.002098843 4 6 -0.000695862 -0.001339333 0.001686835 5 6 -0.000170012 -0.000022391 0.000028097 6 6 0.000124938 0.000086097 0.000077745 7 6 -0.000224382 -0.000106122 -0.000153316 8 6 0.000408882 0.000034620 -0.000078652 9 1 0.000018401 0.000000706 0.000015265 10 1 0.000007236 0.000004874 0.000026850 11 6 -0.000078487 0.000058273 0.000026852 12 8 0.000092122 -0.000072280 -0.000018435 13 6 -0.000025059 -0.000044740 -0.000040567 14 1 -0.000007480 0.000009223 0.000004373 15 1 -0.000002712 0.000002203 -0.000003105 16 1 -0.000008273 0.000019555 -0.000000295 17 1 0.000000001 0.000027027 0.000010048 18 1 0.000032293 0.000023514 0.000004437 19 6 0.000022209 0.000055949 0.000172229 20 6 -0.000059835 -0.000011235 0.000021189 21 6 0.000233461 0.000149675 -0.000043108 22 6 -0.000255063 -0.000166902 -0.000322466 23 1 -0.000065033 0.000000997 -0.000038253 24 1 -0.000010299 -0.000013818 -0.000037134 25 6 0.000009685 -0.000026531 -0.000038796 26 1 0.000008980 0.000004708 0.000026794 27 1 0.000054001 -0.000008781 0.000037700 28 1 0.000008961 0.000001000 -0.000033904 29 1 0.000025122 -0.000029217 0.000034529 30 1 -0.000005843 -0.000030674 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003667362 RMS 0.000652718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002179443 RMS 0.000289641 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 25 out of 31 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= -6.77D-04 DEPred=-7.10D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 2.0492D+00 9.6828D-01 Trust test= 9.54D-01 RLast= 3.23D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00136 0.00419 0.01141 0.01614 Eigenvalues --- 0.01623 0.01774 0.01793 0.01851 0.02069 Eigenvalues --- 0.02140 0.02161 0.02171 0.02227 0.02293 Eigenvalues --- 0.02386 0.02482 0.02523 0.02619 0.02638 Eigenvalues --- 0.02732 0.03562 0.06491 0.06749 0.06887 Eigenvalues --- 0.07131 0.12239 0.12471 0.12823 0.13554 Eigenvalues --- 0.14316 0.14466 0.14912 0.15286 0.15788 Eigenvalues --- 0.15837 0.15955 0.15991 0.16050 0.16095 Eigenvalues --- 0.17914 0.19304 0.20003 0.20237 0.20769 Eigenvalues --- 0.22141 0.22486 0.22960 0.23234 0.23741 Eigenvalues --- 0.26131 0.27910 0.30091 0.30484 0.31756 Eigenvalues --- 0.32023 0.32835 0.33370 0.34042 0.34223 Eigenvalues --- 0.34484 0.34524 0.34604 0.35147 0.35370 Eigenvalues --- 0.35388 0.35586 0.35691 0.35730 0.35896 Eigenvalues --- 0.36001 0.36282 0.42146 0.42508 0.42995 Eigenvalues --- 0.43943 0.45360 0.45864 0.46215 0.47346 Eigenvalues --- 0.47986 0.50318 0.891511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.47595364D-06 EMin= 4.56660607D-05 Quartic linear search produced a step of 0.03973. Iteration 1 RMS(Cart)= 0.00298984 RMS(Int)= 0.00001297 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001202 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63862 0.00019 -0.00003 0.00072 0.00070 2.63932 R2 2.62725 -0.00015 -0.00002 -0.00035 -0.00037 2.62688 R3 2.04851 0.00001 -0.00002 0.00004 0.00002 2.04853 R4 2.81484 -0.00054 -0.00014 -0.00211 -0.00225 2.81258 R5 2.63896 0.00029 0.00000 0.00072 0.00073 2.63969 R6 2.63980 0.00014 -0.00000 0.00049 0.00049 2.64030 R7 2.64596 0.00021 0.00001 0.00063 0.00064 2.64660 R8 2.62566 -0.00012 -0.00002 -0.00029 -0.00031 2.62535 R9 2.04774 -0.00000 -0.00001 0.00002 0.00001 2.04775 R10 2.64087 0.00004 0.00001 0.00006 0.00007 2.64094 R11 2.04558 0.00002 -0.00002 0.00009 0.00008 2.04565 R12 2.64326 0.00012 -0.00000 0.00035 0.00034 2.64360 R13 2.82965 -0.00004 -0.00002 -0.00024 -0.00025 2.82939 R14 2.61796 -0.00016 -0.00001 -0.00043 -0.00044 2.61752 R15 2.04561 -0.00001 -0.00000 -0.00001 -0.00001 2.04560 R16 2.04791 -0.00002 -0.00000 -0.00001 -0.00001 2.04790 R17 2.29818 0.00012 -0.00001 0.00015 0.00014 2.29833 R18 2.86546 -0.00005 -0.00000 -0.00012 -0.00012 2.86533 R19 2.06563 0.00001 -0.00001 0.00003 0.00002 2.06564 R20 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R21 2.06561 0.00002 -0.00001 0.00005 0.00004 2.06564 R22 2.63723 0.00010 -0.00001 0.00016 0.00015 2.63739 R23 2.05005 0.00000 -0.00003 0.00004 0.00002 2.05007 R24 2.63753 0.00012 -0.00001 0.00038 0.00036 2.63790 R25 2.84946 -0.00007 -0.00001 -0.00036 -0.00037 2.84909 R26 2.62688 -0.00017 -0.00002 -0.00049 -0.00051 2.62637 R27 2.05001 0.00003 -0.00001 0.00010 0.00009 2.05010 R28 2.04853 -0.00003 -0.00001 -0.00003 -0.00004 2.04849 R29 2.06273 0.00000 -0.00002 0.00003 0.00000 2.06274 R30 2.06864 -0.00002 -0.00001 -0.00002 -0.00003 2.06861 R31 2.06274 0.00003 -0.00002 0.00013 0.00011 2.06285 A1 2.10796 0.00002 -0.00001 0.00035 0.00035 2.10832 A2 2.08567 -0.00000 -0.00001 -0.00025 -0.00026 2.08541 A3 2.08951 -0.00002 0.00001 -0.00010 -0.00009 2.08941 A4 2.11285 -0.00022 0.00009 -0.00114 -0.00111 2.11174 A5 2.06278 -0.00005 0.00001 -0.00055 -0.00058 2.06220 A6 2.10670 0.00030 -0.00009 0.00170 0.00155 2.10825 A7 2.10901 -0.00005 0.00004 -0.00018 -0.00020 2.10881 A8 2.10621 0.00015 -0.00004 0.00086 0.00075 2.10697 A9 2.06738 -0.00008 0.00004 -0.00069 -0.00069 2.06669 A10 2.10792 0.00004 -0.00002 0.00041 0.00040 2.10833 A11 2.08349 0.00001 -0.00000 -0.00002 -0.00003 2.08346 A12 2.09176 -0.00005 0.00002 -0.00039 -0.00037 2.09138 A13 2.10580 0.00001 0.00001 0.00006 0.00006 2.10586 A14 2.07579 -0.00002 0.00001 -0.00013 -0.00012 2.07567 A15 2.10157 0.00001 -0.00002 0.00007 0.00005 2.10163 A16 2.07002 -0.00000 0.00000 -0.00024 -0.00024 2.06978 A17 2.14203 -0.00003 0.00000 0.00000 0.00001 2.14204 A18 2.07113 0.00003 -0.00001 0.00024 0.00023 2.07136 A19 2.10654 0.00002 0.00001 0.00018 0.00019 2.10672 A20 2.06623 -0.00003 0.00000 -0.00025 -0.00024 2.06599 A21 2.11041 0.00002 -0.00001 0.00007 0.00006 2.11047 A22 2.10864 0.00001 -0.00002 0.00025 0.00024 2.10888 A23 2.08166 0.00001 0.00001 -0.00008 -0.00008 2.08158 A24 2.09284 -0.00003 0.00001 -0.00018 -0.00017 2.09267 A25 2.10588 0.00007 -0.00000 0.00034 0.00034 2.10622 A26 2.07674 -0.00009 0.00001 -0.00035 -0.00034 2.07640 A27 2.10057 0.00001 -0.00001 0.00001 -0.00000 2.10056 A28 1.93640 0.00000 0.00000 -0.00003 -0.00003 1.93637 A29 1.89699 0.00000 -0.00000 0.00002 0.00001 1.89700 A30 1.93645 0.00000 -0.00000 0.00006 0.00006 1.93650 A31 1.90949 0.00000 -0.00000 0.00001 0.00001 1.90950 A32 1.87479 -0.00001 0.00000 -0.00007 -0.00007 1.87473 A33 1.90949 0.00000 0.00000 0.00002 0.00002 1.90951 A34 2.11590 -0.00003 0.00001 -0.00020 -0.00018 2.11571 A35 2.08214 -0.00003 0.00002 -0.00019 -0.00018 2.08196 A36 2.08512 0.00007 -0.00003 0.00038 0.00035 2.08547 A37 2.05573 0.00009 -0.00001 0.00020 0.00018 2.05591 A38 2.11374 -0.00002 0.00001 0.00016 0.00017 2.11392 A39 2.11360 -0.00007 0.00001 -0.00037 -0.00036 2.11324 A40 2.11610 -0.00004 0.00001 -0.00010 -0.00010 2.11600 A41 2.08556 0.00001 -0.00001 -0.00008 -0.00009 2.08547 A42 2.08153 0.00003 0.00000 0.00018 0.00019 2.08171 A43 2.10776 0.00002 -0.00001 0.00027 0.00027 2.10803 A44 2.08521 0.00006 -0.00002 0.00023 0.00020 2.08541 A45 2.09020 -0.00008 0.00003 -0.00050 -0.00048 2.08972 A46 1.94438 -0.00002 -0.00000 0.00003 0.00003 1.94441 A47 1.93844 -0.00009 0.00003 -0.00069 -0.00065 1.93779 A48 1.94428 0.00002 -0.00000 0.00029 0.00029 1.94457 A49 1.87381 0.00003 -0.00000 -0.00006 -0.00007 1.87374 A50 1.88635 0.00002 -0.00001 0.00030 0.00029 1.88664 A51 1.87335 0.00004 -0.00002 0.00014 0.00012 1.87348 D1 -3.11147 -0.00047 0.00224 -0.00201 0.00024 -3.11124 D2 -0.01385 0.00032 -0.00165 -0.00176 -0.00341 -0.01726 D3 0.01913 -0.00050 0.00226 -0.00154 0.00072 0.01985 D4 3.11675 0.00029 -0.00164 -0.00129 -0.00293 3.11382 D5 0.00036 -0.00013 0.00063 0.00102 0.00166 0.00202 D6 3.13381 -0.00010 0.00033 0.00005 0.00038 3.13419 D7 -3.13022 -0.00010 0.00062 0.00056 0.00117 -3.12905 D8 0.00323 -0.00007 0.00031 -0.00042 -0.00011 0.00312 D9 -1.25663 0.00218 0.00000 0.00000 -0.00000 -1.25664 D10 1.92227 0.00139 0.00396 0.00012 0.00408 1.92634 D11 1.93003 0.00138 0.00400 -0.00020 0.00380 1.93383 D12 -1.17425 0.00059 0.00796 -0.00008 0.00788 -1.16637 D13 0.01799 -0.00032 0.00175 0.00172 0.00347 0.02146 D14 -3.12993 -0.00029 0.00128 0.00050 0.00178 -3.12815 D15 3.11577 0.00045 -0.00213 0.00190 -0.00024 3.11553 D16 -0.03215 0.00048 -0.00261 0.00067 -0.00193 -0.03408 D17 -3.11726 -0.00045 0.00220 -0.00173 0.00047 -3.11678 D18 0.01834 -0.00049 0.00222 -0.00117 0.00105 0.01939 D19 -0.01216 0.00032 -0.00167 -0.00181 -0.00348 -0.01564 D20 3.12344 0.00029 -0.00165 -0.00125 -0.00290 3.12054 D21 3.11816 0.00044 -0.00217 0.00165 -0.00053 3.11763 D22 -0.03297 0.00047 -0.00261 0.00032 -0.00229 -0.03526 D23 0.01300 -0.00033 0.00170 0.00175 0.00345 0.01645 D24 -3.13813 -0.00030 0.00126 0.00042 0.00168 -3.13644 D25 0.00483 -0.00013 0.00070 0.00109 0.00178 0.00661 D26 3.13918 -0.00009 0.00034 0.00036 0.00070 3.13988 D27 -3.13075 -0.00009 0.00068 0.00053 0.00120 -3.12955 D28 0.00360 -0.00006 0.00032 -0.00020 0.00012 0.00372 D29 0.00194 -0.00007 0.00029 -0.00025 0.00004 0.00198 D30 3.14084 0.00000 -0.00005 0.00014 0.00010 3.14094 D31 -3.13230 -0.00010 0.00066 0.00049 0.00114 -3.13116 D32 0.00660 -0.00003 0.00032 0.00088 0.00120 0.00779 D33 -0.00111 0.00007 -0.00027 0.00019 -0.00008 -0.00119 D34 -3.14133 0.00012 -0.00043 0.00007 -0.00035 3.14150 D35 -3.14012 -0.00000 0.00006 -0.00019 -0.00013 -3.14025 D36 0.00285 0.00005 -0.00010 -0.00030 -0.00040 0.00244 D37 -3.14134 -0.00004 0.00015 -0.00093 -0.00078 3.14106 D38 0.00042 -0.00004 0.00016 -0.00099 -0.00084 -0.00042 D39 -0.00244 0.00004 -0.00019 -0.00054 -0.00073 -0.00317 D40 3.13932 0.00003 -0.00018 -0.00060 -0.00078 3.13853 D41 -0.00649 0.00013 -0.00074 -0.00097 -0.00171 -0.00820 D42 -3.13849 0.00011 -0.00031 0.00037 0.00007 -3.13842 D43 3.13369 0.00008 -0.00058 -0.00085 -0.00143 3.13227 D44 0.00169 0.00006 -0.00015 0.00049 0.00035 0.00204 D45 1.04168 -0.00000 -0.00001 0.00073 0.00072 1.04240 D46 -3.14124 0.00000 -0.00001 0.00074 0.00073 -3.14052 D47 -1.04095 0.00001 -0.00001 0.00081 0.00079 -1.04016 D48 -2.09975 -0.00001 -0.00000 0.00067 0.00067 -2.09908 D49 0.00052 0.00000 -0.00001 0.00068 0.00067 0.00118 D50 2.10081 0.00000 -0.00001 0.00075 0.00074 2.10154 D51 0.00908 -0.00006 0.00032 -0.00019 0.00013 0.00921 D52 -3.11641 -0.00001 0.00003 -0.00000 0.00003 -3.11639 D53 -3.12436 -0.00010 0.00063 0.00079 0.00142 -3.12294 D54 0.03333 -0.00004 0.00034 0.00098 0.00132 0.03465 D55 -0.00491 0.00007 -0.00022 0.00016 -0.00007 -0.00498 D56 3.13433 0.00010 -0.00038 -0.00089 -0.00127 3.13306 D57 3.12058 0.00001 0.00007 -0.00003 0.00004 3.12062 D58 -0.02336 0.00004 -0.00009 -0.00108 -0.00117 -0.02452 D59 -0.51760 -0.00001 0.00011 0.00395 0.00406 -0.51353 D60 1.57038 -0.00004 0.00012 0.00344 0.00356 1.57394 D61 -2.62547 -0.00004 0.00012 0.00335 0.00347 -2.62200 D62 2.64063 0.00005 -0.00019 0.00415 0.00396 2.64459 D63 -1.55458 0.00002 -0.00018 0.00363 0.00345 -1.55113 D64 0.53276 0.00002 -0.00018 0.00354 0.00336 0.53612 D65 -0.00877 0.00013 -0.00083 -0.00095 -0.00179 -0.01055 D66 3.13917 0.00010 -0.00036 0.00027 -0.00009 3.13908 D67 3.13517 0.00010 -0.00068 0.00010 -0.00058 3.13459 D68 -0.00008 0.00007 -0.00021 0.00132 0.00111 0.00103 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.010886 0.001800 NO RMS Displacement 0.002990 0.001200 NO Predicted change in Energy=-3.304438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113970 -0.410200 1.985936 2 6 0 0.049167 -0.050429 1.301571 3 6 0 1.382740 -0.141327 1.956183 4 6 0 1.752630 0.761927 2.955902 5 6 0 3.008562 0.694805 3.545997 6 6 0 3.932911 -0.274083 3.146108 7 6 0 3.567260 -1.172455 2.138018 8 6 0 2.315146 -1.104051 1.549694 9 1 0 2.044499 -1.808467 0.771906 10 1 0 4.285961 -1.921417 1.830947 11 6 0 5.298488 -0.387960 3.749423 12 8 0 6.073497 -1.246430 3.373144 13 6 0 5.703109 0.584950 4.839744 14 1 0 5.031224 0.510697 5.698759 15 1 0 6.718506 0.353708 5.154029 16 1 0 5.660407 1.615984 4.479195 17 1 0 3.263961 1.410874 4.316615 18 1 0 1.050385 1.525725 3.268471 19 6 0 -2.353600 -0.357870 1.359109 20 6 0 -2.475740 0.051780 0.030540 21 6 0 -1.309277 0.397406 -0.653918 22 6 0 -0.066624 0.342283 -0.033942 23 1 0 0.823790 0.613948 -0.589319 24 1 0 -1.371560 0.712067 -1.690279 25 6 0 -3.824683 0.138515 -0.637224 26 1 0 -4.524872 -0.585393 -0.216296 27 1 0 -4.264496 1.132374 -0.506475 28 1 0 -3.750678 -0.045915 -1.710594 29 1 0 -3.240450 -0.649483 1.911702 30 1 0 -1.045984 -0.743249 3.015300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396667 0.000000 3 C 2.511322 1.488354 0.000000 4 C 3.245321 2.509686 1.397185 0.000000 5 C 4.544237 3.788250 2.422792 1.389274 0.000000 6 C 5.180302 4.305323 2.817254 2.421388 1.397525 7 C 4.745321 3.786234 2.422482 2.775545 2.404414 8 C 3.525702 2.511244 1.400519 2.403273 2.775236 9 H 3.661276 2.711567 2.149370 3.385551 3.858934 10 H 5.609550 4.661680 3.407800 3.857930 3.379018 11 C 6.650563 5.801834 4.313887 3.811171 2.541166 12 O 7.367720 6.481850 5.023169 4.783041 3.632093 13 C 7.457017 6.699957 5.244806 4.380235 2.991058 14 H 7.238543 6.668659 5.267205 4.282004 2.959635 15 H 8.483397 7.712641 6.240326 5.445945 4.057807 16 H 7.497595 6.660348 5.268032 4.280252 2.958329 17 H 5.283431 4.643360 3.394106 2.134664 1.082513 18 H 3.174449 2.712083 2.147469 1.083621 2.145205 19 C 1.390085 2.423040 3.789938 4.545858 5.885864 20 C 2.427224 2.828625 4.316626 5.190488 6.545952 21 C 2.767526 2.422780 3.788115 4.747520 6.030876 22 C 2.396470 1.396863 2.509010 3.524905 4.732548 23 H 3.381676 2.148698 2.713383 3.667866 4.677671 24 H 3.852324 3.398681 4.648778 5.599112 6.826739 25 C 3.811827 4.336051 5.824202 6.663755 8.031316 26 H 4.063838 4.848911 6.310051 7.161365 8.517417 27 H 4.303192 4.824494 6.291127 6.952057 8.337348 28 H 4.555137 4.848915 6.309226 7.260523 8.594634 29 H 2.141188 3.398927 4.651246 5.292757 6.597589 30 H 1.084036 2.148540 2.717120 3.178259 4.334626 6 7 8 9 10 6 C 0.000000 7 C 1.398935 0.000000 8 C 2.419618 1.385133 0.000000 9 H 3.399598 2.142329 1.083700 0.000000 10 H 2.137289 1.082482 2.152046 2.481628 0.000000 11 C 1.497249 2.491828 3.775172 4.633777 2.656549 12 O 2.362014 2.795037 4.179766 4.828576 2.455456 13 C 2.596139 3.866477 5.015520 5.971698 4.164498 14 H 2.887594 4.201793 5.215288 6.210711 4.629316 15 H 3.490760 4.621238 5.874169 6.761977 4.704927 16 H 2.886817 4.199734 5.212613 6.208514 4.627691 17 H 2.157930 3.392913 3.857583 4.941275 4.281027 18 H 3.400477 3.859114 3.386671 4.282282 4.941479 19 C 6.536101 6.027175 4.731840 4.668224 6.837477 20 C 7.133285 6.515985 5.157166 4.943956 7.270184 21 C 6.509349 5.834379 4.499636 4.259890 6.546616 22 C 5.146738 4.496327 3.205092 3.119609 5.248538 23 H 4.940511 4.261013 3.122666 3.034989 4.926702 24 H 7.245726 6.526808 5.233308 4.907638 7.165320 25 C 8.640840 8.003839 6.635065 6.342215 8.724548 26 H 9.106963 8.448079 7.083331 6.754931 9.143683 27 H 9.083885 8.581491 7.247146 7.077162 9.375473 28 H 9.092698 8.344646 6.967306 6.546256 8.980400 29 H 7.288470 6.831518 5.585905 5.529291 7.633557 30 H 5.002662 4.715492 3.684478 3.964668 5.587523 11 12 13 14 15 11 C 0.000000 12 O 1.216222 0.000000 13 C 1.516269 2.375301 0.000000 14 H 2.163082 3.095531 1.093092 0.000000 15 H 2.130596 2.479522 1.087786 1.779971 0.000000 16 H 2.163180 3.096354 1.093092 1.762064 1.779976 17 H 2.774313 3.980565 2.627785 2.417408 3.708469 18 H 4.684003 5.738245 5.000179 4.773223 6.087409 19 C 8.016792 8.709871 8.826907 8.609449 9.859557 20 C 8.629141 9.270804 9.502961 9.417740 10.529741 21 C 7.979271 8.568825 8.910053 8.976151 9.908554 22 C 6.605417 7.199537 7.556555 7.673349 8.541262 23 H 6.312798 6.835316 7.299542 7.566577 8.234163 24 H 8.676979 9.214273 9.628515 9.779268 10.602931 25 C 10.136671 10.769173 10.998877 10.895425 12.030950 26 H 10.595485 11.209214 11.469300 11.291956 12.495433 27 H 10.577086 11.295320 11.324084 11.193830 12.380386 28 H 10.574317 11.126546 11.518637 11.503483 12.525436 29 H 8.738367 9.446786 9.491285 9.171063 10.521400 30 H 6.396678 7.146206 7.116387 6.760606 8.128024 16 17 18 19 20 16 H 0.000000 17 H 2.410696 0.000000 18 H 4.767211 2.451880 0.000000 19 C 8.823568 6.590318 4.333672 0.000000 20 C 9.403943 7.291210 5.009019 1.395645 0.000000 21 C 8.741297 6.829920 4.714471 2.390257 1.395914 22 C 7.402000 5.582296 3.681600 2.767863 2.427424 23 H 7.077201 5.536941 3.970546 3.851832 3.403992 24 H 9.398300 7.619656 5.578267 3.377563 2.148584 25 C 10.877849 8.741184 6.398836 2.528997 1.507674 26 H 11.429506 9.230292 6.905354 2.692227 2.160060 27 H 11.117306 8.945246 6.530919 3.058227 2.157711 28 H 11.386128 9.362405 7.093049 3.387066 2.160222 29 H 9.536751 7.234365 4.998361 1.084850 2.148330 30 H 7.258420 4.990921 3.099533 2.145075 3.403684 21 22 23 24 25 21 C 0.000000 22 C 1.389818 0.000000 23 H 2.145003 1.084013 0.000000 24 H 1.084867 2.140806 2.457906 0.000000 25 C 2.528749 3.811624 4.672969 2.730513 0.000000 26 H 3.390791 4.557391 5.494156 3.714755 1.091553 27 H 3.048810 4.297634 5.115300 3.153908 1.094663 28 H 2.696950 4.066215 4.755884 2.497028 1.091611 29 H 3.377545 3.852571 4.936539 4.280285 2.731171 30 H 3.851438 3.381627 4.281510 4.936236 4.673287 26 27 28 29 30 26 H 0.000000 27 H 1.761454 0.000000 28 H 1.767298 1.761328 0.000000 29 H 2.486408 3.173526 3.707514 0.000000 30 H 4.750873 5.126371 5.489601 2.458129 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2330711 0.1988119 0.1921706 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.8313020423 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.26D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.78D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000196 0.000349 -0.000218 Rot= 1.000000 -0.000055 0.000001 -0.000043 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) = -655.456572972 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0043 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 -0.000216835 0.002326102 0.000780510 2 6 -0.000093378 -0.004139743 -0.000376908 3 6 0.001273917 0.003342432 -0.002149509 4 6 -0.000935534 -0.001516942 0.001700287 5 6 0.000002274 0.000012309 -0.000000747 6 6 -0.000003081 -0.000013593 0.000003112 7 6 -0.000009397 -0.000001712 -0.000017623 8 6 0.000030823 -0.000003484 0.000038621 9 1 0.000003353 0.000004683 -0.000000010 10 1 0.000009086 0.000000341 0.000006612 11 6 -0.000005276 0.000024375 0.000017294 12 8 -0.000000959 -0.000014521 -0.000014794 13 6 0.000006229 -0.000017905 -0.000013186 14 1 -0.000000884 0.000005180 0.000004300 15 1 -0.000002817 0.000003671 0.000003367 16 1 -0.000002016 0.000003981 0.000002476 17 1 -0.000005157 -0.000001388 -0.000003886 18 1 -0.000002599 -0.000007137 0.000009309 19 6 -0.000030204 -0.000004709 -0.000015914 20 6 0.000054848 0.000004977 0.000012252 21 6 -0.000014490 -0.000011578 -0.000000980 22 6 -0.000011189 0.000007183 0.000016682 23 1 -0.000009414 -0.000008198 -0.000004004 24 1 -0.000001736 -0.000001962 0.000005729 25 6 -0.000068148 0.000002037 -0.000018829 26 1 0.000010294 -0.000000661 0.000001672 27 1 0.000009925 -0.000000912 0.000000033 28 1 0.000007272 0.000001275 0.000005959 29 1 0.000006753 -0.000000494 0.000000870 30 1 -0.000001665 0.000006393 0.000007308 ------------------------------------------------------------------- Cartesian Forces: Max 0.004139743 RMS 0.000721526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002288000 RMS 0.000292567 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 25 out of 31 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-06 DEPred=-3.30D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.0492D+00 5.2410D-02 Trust test= 9.90D-01 RLast= 1.75D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00419 0.01148 0.01616 Eigenvalues --- 0.01624 0.01785 0.01803 0.01844 0.02075 Eigenvalues --- 0.02140 0.02161 0.02171 0.02233 0.02300 Eigenvalues --- 0.02386 0.02499 0.02523 0.02621 0.02637 Eigenvalues --- 0.02733 0.03562 0.06493 0.06749 0.06889 Eigenvalues --- 0.07132 0.12238 0.12471 0.12815 0.13547 Eigenvalues --- 0.14307 0.14449 0.14909 0.15251 0.15775 Eigenvalues --- 0.15833 0.15959 0.15991 0.16052 0.16078 Eigenvalues --- 0.17536 0.19200 0.19592 0.20225 0.20770 Eigenvalues --- 0.22166 0.22483 0.22956 0.23214 0.23788 Eigenvalues --- 0.26125 0.27946 0.30050 0.30467 0.31714 Eigenvalues --- 0.32000 0.32925 0.34006 0.34044 0.34222 Eigenvalues --- 0.34480 0.34530 0.34637 0.35146 0.35375 Eigenvalues --- 0.35404 0.35586 0.35698 0.35737 0.35889 Eigenvalues --- 0.36000 0.36333 0.42149 0.42506 0.42987 Eigenvalues --- 0.43917 0.45360 0.45998 0.46214 0.47326 Eigenvalues --- 0.48058 0.50360 0.891111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.57D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41275 0.41231 0.40627 0.40619 0.40583 D62 A39 A38 A49 A51 1 0.40575 -0.00697 0.00686 0.00536 -0.00511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.92202482D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00120 -0.00120 Iteration 1 RMS(Cart)= 0.00027471 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63932 -0.00002 0.00000 -0.00002 -0.00002 2.63930 R2 2.62688 0.00001 -0.00000 0.00002 0.00002 2.62690 R3 2.04853 0.00000 0.00000 0.00002 0.00002 2.04855 R4 2.81258 0.00003 -0.00000 0.00002 0.00002 2.81260 R5 2.63969 -0.00001 0.00000 -0.00001 -0.00001 2.63968 R6 2.64030 -0.00001 0.00000 -0.00000 -0.00000 2.64029 R7 2.64660 0.00001 0.00000 0.00003 0.00003 2.64663 R8 2.62535 -0.00000 -0.00000 -0.00001 -0.00001 2.62534 R9 2.04775 -0.00000 0.00000 0.00000 0.00000 2.04775 R10 2.64094 0.00001 0.00000 0.00000 0.00001 2.64095 R11 2.04565 -0.00000 0.00000 -0.00001 -0.00001 2.04564 R12 2.64360 -0.00000 0.00000 -0.00001 -0.00001 2.64359 R13 2.82939 -0.00001 -0.00000 -0.00002 -0.00002 2.82937 R14 2.61752 -0.00001 -0.00000 -0.00004 -0.00004 2.61748 R15 2.04560 0.00000 -0.00000 0.00001 0.00001 2.04561 R16 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04789 R17 2.29833 0.00001 0.00000 0.00002 0.00002 2.29834 R18 2.86533 -0.00001 -0.00000 -0.00003 -0.00003 2.86530 R19 2.06564 0.00000 0.00000 0.00001 0.00001 2.06565 R20 2.05562 -0.00000 -0.00000 -0.00001 -0.00001 2.05561 R21 2.06564 0.00000 0.00000 0.00001 0.00001 2.06566 R22 2.63739 -0.00001 0.00000 -0.00003 -0.00003 2.63736 R23 2.05007 -0.00000 0.00000 -0.00002 -0.00002 2.05005 R24 2.63790 -0.00001 0.00000 -0.00005 -0.00005 2.63785 R25 2.84909 0.00004 -0.00000 0.00015 0.00015 2.84924 R26 2.62637 0.00001 -0.00000 0.00003 0.00003 2.62641 R27 2.05010 -0.00001 0.00000 -0.00001 -0.00001 2.05009 R28 2.04849 -0.00001 -0.00000 -0.00002 -0.00002 2.04847 R29 2.06274 -0.00001 0.00000 -0.00002 -0.00002 2.06272 R30 2.06861 -0.00000 -0.00000 -0.00002 -0.00002 2.06859 R31 2.06285 -0.00001 0.00000 -0.00002 -0.00002 2.06283 A1 2.10832 0.00001 0.00000 0.00010 0.00010 2.10842 A2 2.08541 -0.00000 -0.00000 -0.00005 -0.00005 2.08536 A3 2.08941 -0.00000 -0.00000 -0.00005 -0.00005 2.08936 A4 2.11174 -0.00002 -0.00000 -0.00010 -0.00010 2.11164 A5 2.06220 0.00001 -0.00000 -0.00011 -0.00011 2.06209 A6 2.10825 0.00005 0.00000 0.00020 0.00020 2.10845 A7 2.10881 -0.00002 -0.00000 -0.00013 -0.00013 2.10868 A8 2.10697 0.00004 0.00000 0.00020 0.00020 2.10717 A9 2.06669 0.00001 -0.00000 -0.00007 -0.00007 2.06662 A10 2.10833 -0.00000 0.00000 0.00005 0.00005 2.10838 A11 2.08346 0.00000 -0.00000 -0.00002 -0.00002 2.08345 A12 2.09138 -0.00000 -0.00000 -0.00003 -0.00003 2.09135 A13 2.10586 -0.00000 0.00000 -0.00002 -0.00002 2.10583 A14 2.07567 -0.00000 -0.00000 -0.00002 -0.00002 2.07565 A15 2.10163 0.00001 0.00000 0.00004 0.00004 2.10167 A16 2.06978 0.00001 -0.00000 0.00001 0.00001 2.06979 A17 2.14204 0.00001 0.00000 0.00006 0.00006 2.14210 A18 2.07136 -0.00002 0.00000 -0.00006 -0.00006 2.07130 A19 2.10672 -0.00000 0.00000 -0.00001 -0.00001 2.10671 A20 2.06599 -0.00001 -0.00000 -0.00006 -0.00006 2.06593 A21 2.11047 0.00001 0.00000 0.00007 0.00007 2.11054 A22 2.10888 -0.00000 0.00000 0.00004 0.00004 2.10893 A23 2.08158 0.00000 -0.00000 -0.00001 -0.00001 2.08157 A24 2.09267 -0.00000 -0.00000 -0.00003 -0.00003 2.09264 A25 2.10622 -0.00002 0.00000 -0.00009 -0.00009 2.10614 A26 2.07640 0.00001 -0.00000 0.00004 0.00004 2.07644 A27 2.10056 0.00001 -0.00000 0.00004 0.00004 2.10061 A28 1.93637 0.00001 -0.00000 0.00005 0.00005 1.93642 A29 1.89700 0.00001 0.00000 0.00005 0.00005 1.89705 A30 1.93650 0.00000 0.00000 -0.00001 -0.00001 1.93649 A31 1.90950 -0.00000 0.00000 -0.00001 -0.00001 1.90949 A32 1.87473 -0.00001 -0.00000 -0.00006 -0.00006 1.87467 A33 1.90951 -0.00000 0.00000 -0.00002 -0.00002 1.90950 A34 2.11571 -0.00001 -0.00000 -0.00003 -0.00003 2.11568 A35 2.08196 -0.00000 -0.00000 -0.00003 -0.00003 2.08193 A36 2.08547 0.00001 0.00000 0.00006 0.00007 2.08553 A37 2.05591 0.00000 0.00000 -0.00003 -0.00003 2.05588 A38 2.11392 -0.00001 0.00000 -0.00003 -0.00003 2.11389 A39 2.11324 0.00001 -0.00000 0.00006 0.00006 2.11330 A40 2.11600 0.00000 -0.00000 0.00003 0.00003 2.11604 A41 2.08547 -0.00000 -0.00000 -0.00002 -0.00002 2.08545 A42 2.08171 -0.00000 0.00000 -0.00002 -0.00002 2.08169 A43 2.10803 -0.00001 0.00000 0.00003 0.00003 2.10806 A44 2.08541 0.00001 0.00000 0.00005 0.00005 2.08546 A45 2.08972 -0.00000 -0.00000 -0.00008 -0.00008 2.08964 A46 1.94441 -0.00001 0.00000 -0.00007 -0.00007 1.94433 A47 1.93779 -0.00001 -0.00000 -0.00006 -0.00006 1.93772 A48 1.94457 -0.00001 0.00000 -0.00006 -0.00006 1.94452 A49 1.87374 0.00001 -0.00000 0.00009 0.00009 1.87384 A50 1.88664 0.00001 0.00000 0.00006 0.00006 1.88670 A51 1.87348 0.00001 0.00000 0.00005 0.00005 1.87352 D1 -3.11124 -0.00046 0.00000 0.00021 0.00021 -3.11103 D2 -0.01726 0.00040 -0.00000 -0.00005 -0.00005 -0.01732 D3 0.01985 -0.00051 0.00000 0.00036 0.00036 0.02021 D4 3.11382 0.00035 -0.00000 0.00010 0.00010 3.11392 D5 0.00202 -0.00017 0.00000 -0.00003 -0.00003 0.00199 D6 3.13419 -0.00012 0.00000 0.00003 0.00003 3.13422 D7 -3.12905 -0.00012 0.00000 -0.00018 -0.00018 -3.12922 D8 0.00312 -0.00006 -0.00000 -0.00012 -0.00012 0.00300 D9 -1.25664 0.00229 -0.00000 0.00000 -0.00000 -1.25664 D10 1.92634 0.00140 0.00000 -0.00004 -0.00003 1.92631 D11 1.93383 0.00141 0.00000 0.00028 0.00028 1.93412 D12 -1.16637 0.00052 0.00001 0.00024 0.00025 -1.16612 D13 0.02146 -0.00040 0.00000 0.00004 0.00004 0.02150 D14 -3.12815 -0.00034 0.00000 0.00019 0.00019 -3.12796 D15 3.11553 0.00046 -0.00000 -0.00023 -0.00023 3.11530 D16 -0.03408 0.00052 -0.00000 -0.00008 -0.00008 -0.03416 D17 -3.11678 -0.00047 0.00000 0.00001 0.00001 -3.11677 D18 0.01939 -0.00052 0.00000 0.00021 0.00021 0.01961 D19 -0.01564 0.00040 -0.00000 0.00006 0.00005 -0.01559 D20 3.12054 0.00035 -0.00000 0.00025 0.00025 3.12079 D21 3.11763 0.00046 -0.00000 -0.00004 -0.00004 3.11759 D22 -0.03526 0.00052 -0.00000 0.00007 0.00007 -0.03519 D23 0.01645 -0.00040 0.00000 -0.00008 -0.00007 0.01637 D24 -3.13644 -0.00034 0.00000 0.00004 0.00004 -3.13640 D25 0.00661 -0.00017 0.00000 -0.00005 -0.00005 0.00656 D26 3.13988 -0.00011 0.00000 0.00002 0.00002 3.13989 D27 -3.12955 -0.00012 0.00000 -0.00025 -0.00025 -3.12980 D28 0.00372 -0.00006 0.00000 -0.00018 -0.00018 0.00354 D29 0.00198 -0.00007 0.00000 0.00007 0.00007 0.00205 D30 3.14094 0.00001 0.00000 -0.00004 -0.00004 3.14090 D31 -3.13116 -0.00013 0.00000 -0.00000 -0.00000 -3.13116 D32 0.00779 -0.00005 0.00000 -0.00011 -0.00011 0.00769 D33 -0.00119 0.00007 -0.00000 -0.00009 -0.00009 -0.00128 D34 3.14150 0.00012 -0.00000 -0.00002 -0.00002 3.14148 D35 -3.14025 -0.00001 -0.00000 0.00001 0.00001 -3.14024 D36 0.00244 0.00005 -0.00000 0.00008 0.00008 0.00252 D37 3.14106 -0.00004 -0.00000 0.00026 0.00026 3.14132 D38 -0.00042 -0.00004 -0.00000 0.00025 0.00025 -0.00017 D39 -0.00317 0.00004 -0.00000 0.00015 0.00015 -0.00302 D40 3.13853 0.00004 -0.00000 0.00014 0.00014 3.13867 D41 -0.00820 0.00017 -0.00000 0.00009 0.00009 -0.00811 D42 -3.13842 0.00011 0.00000 -0.00002 -0.00002 -3.13845 D43 3.13227 0.00011 -0.00000 0.00003 0.00002 3.13229 D44 0.00204 0.00005 0.00000 -0.00009 -0.00009 0.00195 D45 1.04240 -0.00000 0.00000 -0.00023 -0.00023 1.04217 D46 -3.14052 -0.00000 0.00000 -0.00019 -0.00019 -3.14070 D47 -1.04016 0.00000 0.00000 -0.00018 -0.00018 -1.04034 D48 -2.09908 -0.00000 0.00000 -0.00024 -0.00024 -2.09932 D49 0.00118 -0.00000 0.00000 -0.00019 -0.00019 0.00099 D50 2.10154 0.00000 0.00000 -0.00019 -0.00019 2.10135 D51 0.00921 -0.00006 0.00000 0.00012 0.00012 0.00933 D52 -3.11639 0.00000 0.00000 0.00010 0.00010 -3.11629 D53 -3.12294 -0.00012 0.00000 0.00006 0.00006 -3.12288 D54 0.03465 -0.00005 0.00000 0.00004 0.00005 0.03469 D55 -0.00498 0.00006 -0.00000 -0.00013 -0.00013 -0.00511 D56 3.13306 0.00012 -0.00000 -0.00006 -0.00006 3.13300 D57 3.12062 -0.00000 0.00000 -0.00012 -0.00012 3.12051 D58 -0.02452 0.00005 -0.00000 -0.00004 -0.00005 -0.02457 D59 -0.51353 -0.00004 0.00000 -0.00009 -0.00008 -0.51361 D60 1.57394 -0.00003 0.00000 -0.00006 -0.00005 1.57389 D61 -2.62200 -0.00003 0.00000 -0.00007 -0.00007 -2.62207 D62 2.64459 0.00003 0.00000 -0.00010 -0.00010 2.64449 D63 -1.55113 0.00004 0.00000 -0.00007 -0.00007 -1.55119 D64 0.53612 0.00003 0.00000 -0.00009 -0.00009 0.53603 D65 -0.01055 0.00017 -0.00000 0.00006 0.00005 -0.01050 D66 3.13908 0.00011 -0.00000 -0.00010 -0.00010 3.13898 D67 3.13459 0.00012 -0.00000 -0.00002 -0.00002 3.13457 D68 0.00103 0.00005 0.00000 -0.00017 -0.00017 0.00087 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000995 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-3.812746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3901 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4884 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4005 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3989 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4972 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3851 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2162 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5163 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3956 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3959 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5077 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3898 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0849 -DE/DX = 0.0 ! ! R28 R(22,23) 1.084 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.7976 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.4852 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.7145 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9937 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.1554 -DE/DX = 0.0 ! ! A6 A(3,2,22) 120.7938 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8258 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.7204 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.4126 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7981 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3736 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.8275 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6567 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.9272 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4143 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.5897 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.73 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.6801 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7063 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3725 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9212 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8299 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2658 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.901 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6776 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.969 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3535 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9458 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6902 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9535 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4065 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4139 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.407 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2215 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2878 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4886 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.795 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1185 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.08 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2381 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4884 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2732 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.7811 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.4853 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.7321 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4062 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0271 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4157 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3575 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.0966 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3423 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -178.2608 -DE/DX = -0.0005 ! ! D2 D(19,1,2,22) -0.9892 -DE/DX = 0.0004 ! ! D3 D(30,1,2,3) 1.1373 -DE/DX = -0.0005 ! ! D4 D(30,1,2,22) 178.4089 -DE/DX = 0.0003 ! ! D5 D(2,1,19,20) 0.1156 -DE/DX = -0.0002 ! ! D6 D(2,1,19,29) 179.5757 -DE/DX = -0.0001 ! ! D7 D(30,1,19,20) -179.2812 -DE/DX = -0.0001 ! ! D8 D(30,1,19,29) 0.179 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -71.9999 -DE/DX = 0.0023 ! ! D10 D(1,2,3,8) 110.3714 -DE/DX = 0.0014 ! ! D11 D(22,2,3,4) 110.8005 -DE/DX = 0.0014 ! ! D12 D(22,2,3,8) -66.8282 -DE/DX = 0.0005 ! ! D13 D(1,2,22,21) 1.2296 -DE/DX = -0.0004 ! ! D14 D(1,2,22,23) -179.23 -DE/DX = -0.0003 ! ! D15 D(3,2,22,21) 178.5069 -DE/DX = 0.0005 ! ! D16 D(3,2,22,23) -1.9527 -DE/DX = 0.0005 ! ! D17 D(2,3,4,5) -178.5786 -DE/DX = -0.0005 ! ! D18 D(2,3,4,18) 1.1112 -DE/DX = -0.0005 ! ! D19 D(8,3,4,5) -0.8963 -DE/DX = 0.0004 ! ! D20 D(8,3,4,18) 178.7936 -DE/DX = 0.0004 ! ! D21 D(2,3,8,7) 178.6272 -DE/DX = 0.0005 ! ! D22 D(2,3,8,9) -2.0201 -DE/DX = 0.0005 ! ! D23 D(4,3,8,7) 0.9423 -DE/DX = -0.0004 ! ! D24 D(4,3,8,9) -179.7049 -DE/DX = -0.0003 ! ! D25 D(3,4,5,6) 0.3787 -DE/DX = -0.0002 ! ! D26 D(3,4,5,17) 179.9017 -DE/DX = -0.0001 ! ! D27 D(18,4,5,6) -179.3097 -DE/DX = -0.0001 ! ! D28 D(18,4,5,17) 0.2132 -DE/DX = -0.0001 ! ! D29 D(4,5,6,7) 0.1136 -DE/DX = -0.0001 ! ! D30 D(4,5,6,11) 179.9624 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.4022 -DE/DX = -0.0001 ! ! D32 D(17,5,6,11) 0.4466 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0681 -DE/DX = 0.0001 ! ! D34 D(5,6,7,10) 179.9949 -DE/DX = 0.0001 ! ! D35 D(11,6,7,8) -179.9231 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.1398 -DE/DX = 0.0001 ! ! D37 D(5,6,11,12) 179.9696 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.024 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.1817 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.8247 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.4698 -DE/DX = 0.0002 ! ! D42 D(6,7,8,9) -179.8185 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) 179.4657 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) 0.117 -DE/DX = 0.0001 ! ! D45 D(6,11,13,14) 59.7252 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9385 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.5968 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.2684 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0679 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.4096 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.5276 -DE/DX = -0.0001 ! ! D52 D(1,19,20,25) -178.5558 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -178.9314 -DE/DX = -0.0001 ! ! D54 D(29,19,20,25) 1.9852 -DE/DX = -0.0001 ! ! D55 D(19,20,21,22) -0.2854 -DE/DX = 0.0001 ! ! D56 D(19,20,21,24) 179.5111 -DE/DX = 0.0001 ! ! D57 D(25,20,21,22) 178.7984 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.4051 -DE/DX = 0.0001 ! ! D59 D(19,20,25,26) -29.4232 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 90.1803 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -150.2293 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 151.5236 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -88.873 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 30.7174 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.6046 -DE/DX = 0.0002 ! ! D66 D(20,21,22,23) 179.8562 -DE/DX = 0.0001 ! ! D67 D(24,21,22,2) 179.5985 -DE/DX = 0.0001 ! ! D68 D(24,21,22,23) 0.0592 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03438434 RMS(Int)= 0.01316969 Iteration 2 RMS(Cart)= 0.00158373 RMS(Int)= 0.01315549 Iteration 3 RMS(Cart)= 0.00001834 RMS(Int)= 0.01315549 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.01315549 Iteration 1 RMS(Cart)= 0.02105066 RMS(Int)= 0.00778708 Iteration 2 RMS(Cart)= 0.01237759 RMS(Int)= 0.00867541 Iteration 3 RMS(Cart)= 0.00729704 RMS(Int)= 0.00988565 Iteration 4 RMS(Cart)= 0.00430867 RMS(Int)= 0.01076397 Iteration 5 RMS(Cart)= 0.00254652 RMS(Int)= 0.01132672 Iteration 6 RMS(Cart)= 0.00150589 RMS(Int)= 0.01167248 Iteration 7 RMS(Cart)= 0.00089081 RMS(Int)= 0.01188115 Iteration 8 RMS(Cart)= 0.00052706 RMS(Int)= 0.01200598 Iteration 9 RMS(Cart)= 0.00031188 RMS(Int)= 0.01208031 Iteration 10 RMS(Cart)= 0.00018456 RMS(Int)= 0.01212445 Iteration 11 RMS(Cart)= 0.00010922 RMS(Int)= 0.01215063 Iteration 12 RMS(Cart)= 0.00006464 RMS(Int)= 0.01216615 Iteration 13 RMS(Cart)= 0.00003825 RMS(Int)= 0.01217533 Iteration 14 RMS(Cart)= 0.00002264 RMS(Int)= 0.01218077 Iteration 15 RMS(Cart)= 0.00001340 RMS(Int)= 0.01218399 Iteration 16 RMS(Cart)= 0.00000793 RMS(Int)= 0.01218590 Iteration 17 RMS(Cart)= 0.00000469 RMS(Int)= 0.01218703 Iteration 18 RMS(Cart)= 0.00000278 RMS(Int)= 0.01218769 Iteration 19 RMS(Cart)= 0.00000164 RMS(Int)= 0.01218809 Iteration 20 RMS(Cart)= 0.00000097 RMS(Int)= 0.01218832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083373 -0.334766 1.991132 2 6 0 0.074418 -0.084027 1.250490 3 6 0 1.417906 -0.132551 1.889321 4 6 0 1.736611 0.718062 2.951316 5 6 0 2.983511 0.658228 3.561054 6 6 0 3.943240 -0.262621 3.131581 7 6 0 3.619493 -1.125440 2.078880 8 6 0 2.376292 -1.064380 1.471182 9 1 0 2.134854 -1.747573 0.665241 10 1 0 4.361724 -1.844406 1.756211 11 6 0 5.300556 -0.367369 3.754875 12 8 0 6.105983 -1.185820 3.353720 13 6 0 5.658197 0.563979 4.896930 14 1 0 4.973314 0.431255 5.738673 15 1 0 6.673907 0.345916 5.219531 16 1 0 5.593132 1.609417 4.583946 17 1 0 3.202150 1.339300 4.373796 18 1 0 1.002930 1.438232 3.294314 19 6 0 -2.337132 -0.274550 1.393667 20 6 0 -2.480284 0.052969 0.044281 21 6 0 -1.321395 0.314788 -0.689122 22 6 0 -0.064910 0.251262 -0.098435 23 1 0 0.818399 0.466493 -0.689116 24 1 0 -1.401147 0.574338 -1.739604 25 6 0 -3.843193 0.149403 -0.593369 26 1 0 -4.557464 -0.520235 -0.110157 27 1 0 -4.242727 1.165656 -0.514024 28 1 0 -3.805387 -0.103719 -1.654805 29 1 0 -3.219148 -0.490246 1.987868 30 1 0 -1.000148 -0.593279 3.040872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397104 0.000000 3 C 2.511504 1.488429 0.000000 4 C 3.159543 2.509790 1.397480 0.000000 5 C 4.471045 3.788466 2.423044 1.389287 0.000000 6 C 5.154869 4.305600 2.817347 2.421456 1.397674 7 C 4.769677 3.786599 2.422550 2.775769 2.404743 8 C 3.573790 2.511658 1.400589 2.403558 2.775546 9 H 3.756461 2.712066 2.149578 3.385867 3.859253 10 H 5.655377 4.662155 3.407967 3.858205 3.379366 11 C 6.623172 5.802133 4.313978 3.811243 2.541282 12 O 7.366667 6.482076 5.023137 4.783106 3.632263 13 C 7.395956 6.700375 5.245086 4.380410 2.991219 14 H 7.163401 6.663969 5.270324 4.281105 2.958523 15 H 8.429786 7.713067 6.240575 5.446117 4.057969 16 H 7.421473 6.666025 5.265736 4.281676 2.959931 17 H 5.181244 4.643663 3.394478 2.134757 1.082687 18 H 3.032238 2.712309 2.147922 1.083781 2.145287 19 C 1.390144 2.423297 3.790269 4.472911 5.820385 20 C 2.427329 2.828464 4.316767 5.164824 6.525878 21 C 2.768093 2.422693 3.788437 4.771460 6.059222 22 C 2.397288 1.396936 2.509428 3.572725 4.780204 23 H 3.382675 2.149105 2.714148 3.762865 4.773722 24 H 3.853030 3.398734 4.649285 5.645433 6.879625 25 C 3.811911 4.336124 5.824294 6.634936 8.007622 26 H 4.064371 4.847263 6.312943 7.107839 8.469525 27 H 4.302161 4.828349 6.285235 6.925418 8.311574 28 H 4.555831 4.847062 6.312246 7.252959 8.595050 29 H 2.141429 3.399458 4.651874 5.191126 6.501299 30 H 1.084301 2.149301 2.717595 3.036032 4.207897 6 7 8 9 10 6 C 0.000000 7 C 1.399088 0.000000 8 C 2.419724 1.385126 0.000000 9 H 3.399731 2.142330 1.083783 0.000000 10 H 2.137479 1.082559 2.152120 2.481641 0.000000 11 C 1.497255 2.491907 3.775234 4.633839 2.656634 12 O 2.362011 2.794905 4.179627 4.828390 2.455241 13 C 2.596305 3.866763 5.015794 5.971968 4.164766 14 H 2.887810 4.201216 5.214683 6.208370 4.627384 15 H 3.490902 4.621474 5.874398 6.762193 4.705135 16 H 2.887219 4.201196 5.214072 6.211708 4.630481 17 H 2.158348 3.393487 3.858093 4.941789 4.281629 18 H 3.400707 3.859547 3.387182 4.282830 4.941961 19 C 6.516407 6.055981 4.779771 4.764353 6.889888 20 C 7.133911 6.537241 5.183710 4.992699 7.303685 21 C 6.530510 5.843669 4.499102 4.246563 6.552833 22 C 5.173234 4.495646 3.186547 3.068795 5.237043 23 H 4.989385 4.247609 3.072051 2.910228 4.886209 24 H 7.279521 6.532756 5.221455 4.865990 7.161126 25 C 8.641386 8.028563 6.664656 6.396848 8.764500 26 H 9.101494 8.486505 7.132580 6.847972 9.208076 27 H 9.074165 8.589923 7.261235 7.109931 9.394202 28 H 9.109114 8.373360 6.993413 6.585692 9.020351 29 H 7.256701 6.868681 5.648500 5.656461 7.704352 30 H 4.955265 4.748654 3.753160 4.099299 5.653791 11 12 13 14 15 11 C 0.000000 12 O 1.216347 0.000000 13 C 1.516445 2.375670 0.000000 14 H 2.163410 3.096106 1.093257 0.000000 15 H 2.130748 2.479921 1.087792 1.780114 0.000000 16 H 2.163480 3.096744 1.093221 1.762281 1.780022 17 H 2.774724 3.981084 2.628109 2.413391 3.708798 18 H 4.684219 5.738496 5.000421 4.769994 6.087660 19 C 7.994885 8.715412 8.769336 8.533455 9.809232 20 C 8.630566 9.284986 9.489162 9.387509 10.519898 21 C 8.004042 8.588501 8.943197 8.997415 9.941731 22 C 6.634676 7.215434 7.602987 7.712842 8.584951 23 H 6.366641 6.858076 7.391688 7.653825 8.319473 24 H 8.717163 9.241055 9.689067 9.827454 10.662469 25 C 10.138166 10.786493 10.981423 10.858406 12.018228 26 H 10.589730 11.231675 11.428305 11.222738 12.461921 27 H 10.566358 11.295339 11.299059 11.161137 12.357934 28 H 10.594921 11.157577 11.529548 11.489791 12.540904 29 H 8.701884 9.450262 9.401132 9.057270 10.441042 30 H 6.345054 7.137652 7.008406 6.634007 8.032420 16 17 18 19 20 16 H 0.000000 17 H 2.415352 0.000000 18 H 4.770997 2.451864 0.000000 19 C 8.753074 6.493791 4.207385 0.000000 20 C 9.392079 7.258746 4.961295 1.395924 0.000000 21 C 8.791587 6.866238 4.746828 2.391036 1.396228 22 C 7.468783 5.644320 3.749657 2.768725 2.427699 23 H 7.204827 5.663668 4.104393 3.852857 3.404436 24 H 9.485706 7.690849 5.645018 3.378470 2.149094 25 C 10.861881 8.702036 6.345081 2.529084 1.507785 26 H 11.384402 9.152884 6.807641 2.692902 2.160344 27 H 11.087396 8.907701 6.488039 3.056922 2.157773 28 H 11.410040 9.355849 7.070453 3.387940 2.160403 29 H 9.423614 7.090343 4.822009 1.085151 2.149077 30 H 7.120695 4.813611 2.864191 2.145320 3.404114 21 22 23 24 25 21 C 0.000000 22 C 1.389857 0.000000 23 H 2.145166 1.084188 0.000000 24 H 1.085006 2.140874 2.457955 0.000000 25 C 2.529028 3.811923 4.673345 2.730935 0.000000 26 H 3.391844 4.558331 5.496247 3.716923 1.091830 27 H 3.047756 4.296858 5.112190 3.150600 1.094848 28 H 2.697760 4.066875 4.757846 2.499464 1.091855 29 H 3.378731 3.853793 4.937954 4.281648 2.731550 30 H 3.852355 3.382775 4.282878 4.937315 4.673562 26 27 28 29 30 26 H 0.000000 27 H 1.761929 0.000000 28 H 1.767779 1.761806 0.000000 29 H 2.488713 3.170045 3.709736 0.000000 30 H 4.752768 5.123032 5.491668 2.458332 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2307187 0.1996800 0.1913335 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.9134415976 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.17D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.62D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.010593 0.005440 -0.017130 Rot= 0.999998 -0.001117 -0.000283 -0.001725 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) = -655.457342590 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0043 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 -0.000262544 0.000501071 0.000092587 2 6 0.001508456 0.003951899 0.000946118 3 6 -0.002751072 -0.003356656 0.001799569 4 6 0.000031177 -0.000094657 0.000459507 5 6 -0.000324426 0.000012597 -0.000134937 6 6 0.000170333 -0.000074335 0.000089703 7 6 -0.000092688 0.000053558 -0.000207314 8 6 0.001458888 0.001788290 -0.001747257 9 1 0.000060345 0.000034541 0.000026309 10 1 -0.000067994 -0.000039043 0.000125290 11 6 -0.000084794 -0.000027088 -0.000058428 12 8 -0.000022830 0.000091447 0.000059350 13 6 -0.000053130 0.000000601 -0.000018734 14 1 0.000075031 0.000008077 -0.000073801 15 1 -0.000008297 -0.000003457 0.000008340 16 1 -0.000009219 -0.000079106 0.000010599 17 1 -0.000031554 -0.000109392 -0.000075300 18 1 0.000236206 0.000151376 -0.000237733 19 6 0.000265913 0.000010106 0.000136473 20 6 0.000111873 0.000093314 -0.000049732 21 6 0.000032354 -0.000085945 0.000004448 22 6 -0.000236794 -0.002628457 -0.000898735 23 1 -0.000120582 -0.000052440 0.000051143 24 1 -0.000056433 0.000080713 0.000134033 25 6 -0.000123591 -0.000060885 -0.000066014 26 1 0.000134005 0.000118192 -0.000100523 27 1 0.000031161 -0.000109509 -0.000023670 28 1 -0.000028225 0.000041893 0.000176765 29 1 0.000161502 0.000057473 -0.000143616 30 1 -0.000003072 -0.000274179 -0.000284440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951899 RMS 0.000806212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002353327 RMS 0.000334684 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00005 0.00136 0.00419 0.01146 0.01615 Eigenvalues --- 0.01624 0.01785 0.01803 0.01844 0.02075 Eigenvalues --- 0.02140 0.02161 0.02171 0.02233 0.02301 Eigenvalues --- 0.02386 0.02499 0.02523 0.02621 0.02638 Eigenvalues --- 0.02733 0.03562 0.06494 0.06749 0.06891 Eigenvalues --- 0.07131 0.12235 0.12479 0.12816 0.13550 Eigenvalues --- 0.14310 0.14448 0.14910 0.15249 0.15775 Eigenvalues --- 0.15834 0.15959 0.15992 0.16053 0.16079 Eigenvalues --- 0.17548 0.19219 0.19588 0.20225 0.20769 Eigenvalues --- 0.22165 0.22484 0.22959 0.23214 0.23789 Eigenvalues --- 0.26127 0.27946 0.30051 0.30472 0.31714 Eigenvalues --- 0.32000 0.32926 0.34008 0.34044 0.34222 Eigenvalues --- 0.34480 0.34529 0.34637 0.35146 0.35375 Eigenvalues --- 0.35404 0.35586 0.35698 0.35737 0.35890 Eigenvalues --- 0.36000 0.36331 0.42150 0.42510 0.42989 Eigenvalues --- 0.43894 0.45360 0.45998 0.46215 0.47325 Eigenvalues --- 0.48058 0.50354 0.891111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.88493201D-04 EMin= 4.56692619D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06073934 RMS(Int)= 0.00104590 Iteration 2 RMS(Cart)= 0.00285514 RMS(Int)= 0.00021115 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00021115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021115 Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000638 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000695 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000731 Iteration 6 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64014 -0.00013 0.00000 0.00025 0.00035 2.64049 R2 2.62699 -0.00031 0.00000 -0.00076 -0.00076 2.62623 R3 2.04903 -0.00021 0.00000 -0.00038 -0.00038 2.04865 R4 2.81272 -0.00121 0.00000 -0.00647 -0.00647 2.80626 R5 2.63983 0.00024 0.00000 0.00111 0.00120 2.64103 R6 2.64085 0.00005 0.00000 0.00074 0.00083 2.64169 R7 2.64673 0.00031 0.00000 0.00146 0.00156 2.64829 R8 2.62537 -0.00029 0.00000 -0.00099 -0.00099 2.62439 R9 2.04805 -0.00013 0.00000 -0.00028 -0.00028 2.04777 R10 2.64122 0.00003 0.00000 0.00014 0.00004 2.64126 R11 2.04598 -0.00013 0.00000 -0.00045 -0.00045 2.04553 R12 2.64389 -0.00011 0.00000 0.00005 -0.00005 2.64385 R13 2.82940 -0.00012 0.00000 -0.00090 -0.00090 2.82850 R14 2.61751 -0.00022 0.00000 -0.00120 -0.00120 2.61631 R15 2.04574 -0.00006 0.00000 -0.00007 -0.00007 2.04567 R16 2.04805 -0.00005 0.00000 -0.00016 -0.00016 2.04790 R17 2.29856 -0.00010 0.00000 0.00010 0.00010 2.29866 R18 2.86567 -0.00010 0.00000 -0.00046 -0.00046 2.86520 R19 2.06596 -0.00010 0.00000 -0.00023 -0.00023 2.06573 R20 2.05563 -0.00000 0.00000 -0.00005 -0.00005 2.05557 R21 2.06589 -0.00008 0.00000 -0.00015 -0.00015 2.06574 R22 2.63791 -0.00009 0.00000 -0.00046 -0.00055 2.63736 R23 2.05064 -0.00022 0.00000 -0.00074 -0.00074 2.04989 R24 2.63849 -0.00032 0.00000 -0.00054 -0.00064 2.63785 R25 2.84930 -0.00001 0.00000 0.00072 0.00072 2.85002 R26 2.62645 -0.00019 0.00000 -0.00077 -0.00077 2.62568 R27 2.05036 -0.00011 0.00000 -0.00043 -0.00043 2.04993 R28 2.04882 -0.00014 0.00000 -0.00044 -0.00044 2.04838 R29 2.06326 -0.00020 0.00000 -0.00071 -0.00071 2.06255 R30 2.06896 -0.00011 0.00000 -0.00048 -0.00048 2.06848 R31 2.06331 -0.00018 0.00000 -0.00064 -0.00064 2.06266 A1 2.10806 0.00004 0.00000 0.00139 0.00156 2.10962 A2 2.08565 -0.00001 0.00000 -0.00059 -0.00068 2.08498 A3 2.08937 -0.00003 0.00000 -0.00080 -0.00088 2.08848 A4 2.11137 -0.00009 0.00000 0.00235 0.00117 2.11254 A5 2.06273 -0.00025 0.00000 -0.00179 -0.00255 2.06018 A6 2.10865 0.00036 0.00000 0.00176 0.00059 2.10924 A7 2.10850 -0.00009 0.00000 0.00182 0.00071 2.10921 A8 2.10737 0.00027 0.00000 0.00191 0.00079 2.10816 A9 2.06665 -0.00015 0.00000 -0.00093 -0.00166 2.06499 A10 2.10830 -0.00002 0.00000 0.00066 0.00082 2.10912 A11 2.08356 0.00005 0.00000 -0.00006 -0.00014 2.08341 A12 2.09128 -0.00003 0.00000 -0.00059 -0.00067 2.09061 A13 2.10575 0.00015 0.00000 0.00034 0.00030 2.10605 A14 2.07557 -0.00006 0.00000 -0.00008 -0.00007 2.07550 A15 2.10186 -0.00008 0.00000 -0.00028 -0.00028 2.10158 A16 2.06988 -0.00004 0.00000 -0.00031 -0.00045 2.06943 A17 2.14202 0.00003 0.00000 0.00072 0.00078 2.14279 A18 2.07128 0.00001 0.00000 -0.00038 -0.00033 2.07096 A19 2.10669 -0.00003 0.00000 0.00034 0.00031 2.10700 A20 2.06597 -0.00002 0.00000 -0.00070 -0.00068 2.06529 A21 2.11050 0.00004 0.00000 0.00037 0.00039 2.11089 A22 2.10890 0.00009 0.00000 0.00061 0.00075 2.10965 A23 2.08170 -0.00000 0.00000 -0.00023 -0.00032 2.08138 A24 2.09257 -0.00009 0.00000 -0.00043 -0.00052 2.09204 A25 2.10605 0.00006 0.00000 -0.00044 -0.00044 2.10561 A26 2.07641 0.00000 0.00000 0.00045 0.00045 2.07686 A27 2.10072 -0.00006 0.00000 -0.00001 -0.00001 2.10071 A28 1.93644 0.00001 0.00000 0.00040 0.00040 1.93684 A29 1.89699 0.00001 0.00000 0.00041 0.00041 1.89740 A30 1.93657 -0.00002 0.00000 -0.00014 -0.00014 1.93644 A31 1.90951 -0.00001 0.00000 -0.00020 -0.00020 1.90931 A32 1.87469 0.00001 0.00000 -0.00040 -0.00040 1.87429 A33 1.90941 0.00001 0.00000 -0.00009 -0.00009 1.90932 A34 2.11544 0.00016 0.00000 0.00015 0.00012 2.11555 A35 2.08187 -0.00005 0.00000 -0.00002 -0.00001 2.08186 A36 2.08587 -0.00011 0.00000 -0.00016 -0.00015 2.08572 A37 2.05629 -0.00005 0.00000 -0.00052 -0.00066 2.05562 A38 2.11357 0.00004 0.00000 0.00008 0.00014 2.11371 A39 2.11312 0.00001 0.00000 0.00056 0.00063 2.11375 A40 2.11595 -0.00005 0.00000 0.00047 0.00044 2.11639 A41 2.08565 -0.00003 0.00000 -0.00048 -0.00046 2.08519 A42 2.08158 0.00008 0.00000 0.00001 0.00002 2.08160 A43 2.10776 0.00016 0.00000 0.00086 0.00101 2.10876 A44 2.08573 -0.00006 0.00000 -0.00020 -0.00029 2.08544 A45 2.08969 -0.00010 0.00000 -0.00068 -0.00078 2.08891 A46 1.94437 -0.00000 0.00000 -0.00048 -0.00048 1.94389 A47 1.93754 0.00002 0.00000 -0.00037 -0.00037 1.93717 A48 1.94443 0.00002 0.00000 -0.00029 -0.00029 1.94414 A49 1.87390 -0.00000 0.00000 0.00063 0.00063 1.87453 A50 1.88674 -0.00002 0.00000 0.00046 0.00046 1.88720 A51 1.87368 -0.00002 0.00000 0.00012 0.00012 1.87380 D1 3.12967 0.00033 0.00000 0.04668 0.04664 -3.10688 D2 0.01939 -0.00045 0.00000 -0.03737 -0.03732 -0.01793 D3 -0.02745 0.00028 0.00000 0.04674 0.04669 0.01925 D4 -3.13773 -0.00050 0.00000 -0.03732 -0.03727 3.10819 D5 -0.01379 0.00016 0.00000 0.01456 0.01456 0.00078 D6 3.12356 0.00010 0.00000 0.00781 0.00781 3.13137 D7 -3.13983 0.00021 0.00000 0.01450 0.01451 -3.12532 D8 -0.00248 0.00016 0.00000 0.00775 0.00775 0.00528 D9 -1.04720 0.00065 0.00000 0.00000 0.00000 -1.04720 D10 2.05471 0.00156 0.00000 0.08402 0.08406 2.13877 D11 2.06225 0.00144 0.00000 0.08621 0.08627 2.14852 D12 -1.11902 0.00235 0.00000 0.17023 0.17032 -0.94870 D13 -0.01519 0.00047 0.00000 0.03873 0.03867 0.02348 D14 3.12372 0.00034 0.00000 0.02858 0.02852 -3.13095 D15 -3.12552 -0.00030 0.00000 -0.04520 -0.04514 3.11253 D16 0.01339 -0.00044 0.00000 -0.05535 -0.05529 -0.04190 D17 3.12396 0.00039 0.00000 0.04502 0.04498 -3.11425 D18 -0.02794 0.00035 0.00000 0.04545 0.04541 0.01747 D19 0.02114 -0.00051 0.00000 -0.03714 -0.03710 -0.01597 D20 -3.13076 -0.00055 0.00000 -0.03671 -0.03667 3.11576 D21 -3.12333 -0.00037 0.00000 -0.04476 -0.04472 3.11514 D22 0.01227 -0.00051 0.00000 -0.05463 -0.05458 -0.04232 D23 -0.02048 0.00051 0.00000 0.03735 0.03731 0.01683 D24 3.11511 0.00038 0.00000 0.02748 0.02744 -3.14063 D25 -0.00897 0.00019 0.00000 0.01525 0.01525 0.00628 D26 3.12938 0.00013 0.00000 0.00818 0.00818 3.13756 D27 -3.14022 0.00024 0.00000 0.01482 0.01481 -3.12541 D28 -0.00187 0.00017 0.00000 0.00775 0.00775 0.00588 D29 -0.00428 0.00011 0.00000 0.00720 0.00720 0.00292 D30 -3.14146 0.00000 0.00000 -0.00083 -0.00083 3.14090 D31 3.14060 0.00017 0.00000 0.01438 0.01438 -3.12821 D32 0.00342 0.00007 0.00000 0.00635 0.00635 0.00977 D33 0.00494 -0.00010 0.00000 -0.00702 -0.00702 -0.00207 D34 -3.13029 -0.00009 0.00000 -0.00958 -0.00958 -3.13986 D35 -3.14088 0.00000 0.00000 0.00068 0.00068 -3.14020 D36 0.00707 0.00001 0.00000 -0.00188 -0.00188 0.00519 D37 3.13773 0.00006 0.00000 0.00447 0.00447 -3.14098 D38 -0.00376 0.00005 0.00000 0.00446 0.00446 0.00070 D39 0.00056 -0.00004 0.00000 -0.00356 -0.00356 -0.00300 D40 -3.14093 -0.00005 0.00000 -0.00358 -0.00358 3.13868 D41 0.00762 -0.00022 0.00000 -0.01560 -0.01560 -0.00798 D42 -3.12794 -0.00008 0.00000 -0.00568 -0.00568 -3.13361 D43 -3.14050 -0.00022 0.00000 -0.01298 -0.01298 3.12971 D44 0.00713 -0.00009 0.00000 -0.00305 -0.00305 0.00408 D45 1.04217 0.00001 0.00000 -0.00134 -0.00134 1.04083 D46 -3.14070 0.00001 0.00000 -0.00108 -0.00108 3.14140 D47 -1.04044 0.00001 0.00000 -0.00101 -0.00101 -1.04145 D48 -2.09932 -0.00000 0.00000 -0.00136 -0.00136 -2.10068 D49 0.00099 -0.00001 0.00000 -0.00110 -0.00110 -0.00011 D50 2.10126 0.00000 0.00000 -0.00103 -0.00103 2.10023 D51 0.00336 0.00011 0.00000 0.00764 0.00764 0.01100 D52 -3.11615 0.00002 0.00000 0.00136 0.00136 -3.11479 D53 -3.13398 0.00017 0.00000 0.01440 0.01441 -3.11957 D54 0.02969 0.00008 0.00000 0.00813 0.00813 0.03782 D55 0.00086 -0.00008 0.00000 -0.00628 -0.00628 -0.00542 D56 -3.13910 -0.00008 0.00000 -0.00918 -0.00918 3.13491 D57 3.12038 0.00001 0.00000 -0.00001 -0.00001 3.12037 D58 -0.01958 0.00000 0.00000 -0.00291 -0.00291 -0.02249 D59 -0.51676 0.00004 0.00000 0.00407 0.00407 -0.51269 D60 1.57072 0.00005 0.00000 0.00429 0.00430 1.57502 D61 -2.62522 0.00005 0.00000 0.00401 0.00401 -2.62121 D62 2.64763 -0.00005 0.00000 -0.00240 -0.00240 2.64524 D63 -1.54807 -0.00004 0.00000 -0.00217 -0.00217 -1.55024 D64 0.53917 -0.00004 0.00000 -0.00246 -0.00246 0.53671 D65 0.00526 -0.00021 0.00000 -0.01732 -0.01732 -0.01206 D66 -3.13364 -0.00008 0.00000 -0.00715 -0.00715 -3.14079 D67 -3.13796 -0.00021 0.00000 -0.01442 -0.01443 3.13080 D68 0.00632 -0.00007 0.00000 -0.00425 -0.00425 0.00207 Item Value Threshold Converged? Maximum Force 0.002207 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.206346 0.001800 NO RMS Displacement 0.059683 0.001200 NO Predicted change in Energy=-5.319532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116232 -0.268780 2.019919 2 6 0 0.055553 -0.041849 1.293398 3 6 0 1.388293 -0.131499 1.942255 4 6 0 1.720378 0.700233 3.015625 5 6 0 2.978004 0.638711 3.601510 6 6 0 3.943571 -0.252540 3.125163 7 6 0 3.616715 -1.078001 2.043887 8 6 0 2.363040 -1.015271 1.459787 9 1 0 2.122230 -1.666355 0.627617 10 1 0 4.366874 -1.767969 1.679114 11 6 0 5.313015 -0.357510 3.720098 12 8 0 6.123876 -1.146962 3.274118 13 6 0 5.676696 0.536144 4.889704 14 1 0 5.009036 0.362013 5.737556 15 1 0 6.701077 0.322560 5.186779 16 1 0 5.590245 1.591219 4.617111 17 1 0 3.203058 1.299822 4.428537 18 1 0 0.987686 1.407136 3.386723 19 6 0 -2.359386 -0.224335 1.400262 20 6 0 -2.478362 0.046567 0.036354 21 6 0 -1.305084 0.258627 -0.689566 22 6 0 -0.059091 0.208929 -0.076703 23 1 0 0.835564 0.378270 -0.664817 24 1 0 -1.365260 0.465145 -1.752801 25 6 0 -3.830454 0.128097 -0.626794 26 1 0 -4.559111 -0.510622 -0.124435 27 1 0 -4.218899 1.151117 -0.600787 28 1 0 -3.778958 -0.174205 -1.674347 29 1 0 -3.251793 -0.413928 1.987085 30 1 0 -1.051974 -0.496448 3.077895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397287 0.000000 3 C 2.509487 1.485007 0.000000 4 C 3.158603 2.507666 1.397920 0.000000 5 C 4.481935 3.785665 2.423537 1.388766 0.000000 6 C 5.179135 4.303073 2.818399 2.421232 1.397697 7 C 4.801687 3.784008 2.423234 2.775335 2.404421 8 C 3.602267 2.509926 1.401413 2.403455 2.775035 9 H 3.792012 2.711722 2.150052 3.385972 3.858721 10 H 5.694574 4.660017 3.408699 3.857749 3.378858 11 C 6.650842 5.799088 4.314540 3.810794 2.541417 12 O 7.400228 6.478353 5.023024 4.782232 3.632124 13 C 7.418049 6.698115 5.246295 4.380817 2.992140 14 H 7.192888 6.667131 5.268553 4.282357 2.960464 15 H 8.455117 7.710655 6.241697 5.446459 4.058855 16 H 7.428448 6.659338 5.270580 4.281879 2.960155 17 H 5.188277 4.640685 3.394650 2.134050 1.082446 18 H 3.017171 2.711169 2.148109 1.083635 2.144289 19 C 1.389742 2.424181 3.787805 4.484272 5.837643 20 C 2.426803 2.829966 4.314532 5.189677 6.544685 21 C 2.766791 2.423586 3.785889 4.803839 6.074755 22 C 2.396159 1.397573 2.507389 3.601441 4.789353 23 H 3.381714 2.149307 2.713336 3.798974 4.781153 24 H 3.851503 3.399277 4.646663 5.684568 6.896573 25 C 3.811771 4.337865 5.822604 6.663804 8.030839 26 H 4.063269 4.850270 6.307658 7.124473 8.485972 27 H 4.302412 4.825147 6.289099 6.968266 8.349687 28 H 4.554849 4.850619 6.307306 7.280327 8.611158 29 H 2.140740 3.399733 4.648889 5.198243 6.521103 30 H 1.084101 2.148885 2.716205 3.020241 4.219417 6 7 8 9 10 6 C 0.000000 7 C 1.399063 0.000000 8 C 2.419363 1.384490 0.000000 9 H 3.399102 2.141371 1.083701 0.000000 10 H 2.137000 1.082522 2.151746 2.480806 0.000000 11 C 1.496778 2.491229 3.774124 4.632238 2.655220 12 O 2.361336 2.793578 4.177682 4.825651 2.452905 13 C 2.596026 3.866220 5.015131 5.970815 4.163228 14 H 2.887471 4.201831 5.215124 6.209622 4.628191 15 H 3.490679 4.620890 5.873571 6.760739 4.703460 16 H 2.887367 4.200123 5.213189 6.209266 4.627376 17 H 2.158002 3.392891 3.857300 4.940991 4.280787 18 H 3.400029 3.858874 3.387143 4.283247 4.941269 19 C 6.534780 6.070979 4.788572 4.770878 6.906746 20 C 7.132421 6.514968 5.156823 4.944607 7.269695 21 C 6.508597 5.786402 4.438205 4.145722 6.472159 22 C 5.146475 4.434483 3.118682 2.961573 5.155597 23 H 4.941819 4.146396 2.964638 2.739779 4.750842 24 H 7.245226 6.451063 5.139316 4.729933 7.044303 25 C 8.640459 8.002971 6.634792 6.342559 8.724017 26 H 9.106157 8.477480 7.119030 6.822141 9.192764 27 H 9.081788 8.565052 7.229185 7.046775 9.350642 28 H 9.092793 8.326950 6.946533 6.507655 8.952115 29 H 7.286600 6.900770 5.671508 5.683031 7.744182 30 H 5.001719 4.817056 3.814416 4.177094 5.739100 11 12 13 14 15 11 C 0.000000 12 O 1.216400 0.000000 13 C 1.516199 2.375487 0.000000 14 H 2.163390 3.096515 1.093136 0.000000 15 H 2.130813 2.480107 1.087763 1.779864 0.000000 16 H 2.163108 3.096132 1.093144 1.761860 1.779878 17 H 2.774988 3.981284 2.629595 2.419623 3.710272 18 H 4.683331 5.737294 5.000440 4.773883 6.087639 19 C 8.016553 8.736607 8.793927 8.570272 9.835080 20 C 8.627793 9.268556 9.502614 9.416174 10.529252 21 C 7.976466 8.536739 8.941506 9.010367 9.931472 22 C 6.602732 7.162089 7.594177 7.714593 8.568373 23 H 6.310025 6.768144 7.369816 7.642546 8.285440 24 H 8.673451 9.162748 9.680757 9.836043 10.641612 25 C 10.135794 10.767152 10.999280 10.894781 12.031151 26 H 10.595412 11.228593 11.445918 11.254948 12.477781 27 H 10.573712 11.281358 11.333423 11.222837 12.386618 28 H 10.573439 11.113041 11.532596 11.508809 12.536067 29 H 8.738562 9.491942 9.436406 9.105461 10.480462 30 H 6.398814 7.207946 7.044423 6.674323 8.076383 16 17 18 19 20 16 H 0.000000 17 H 2.412288 0.000000 18 H 4.767734 2.450462 0.000000 19 C 8.765899 6.514160 4.220262 0.000000 20 C 9.405940 7.289749 5.008953 1.395632 0.000000 21 C 8.802397 6.899450 4.815808 2.390017 1.395890 22 C 7.473795 5.668231 3.811399 2.767761 2.427348 23 H 7.209507 5.691795 4.182903 3.851673 3.403494 24 H 9.498572 7.731439 5.730481 3.377199 2.148320 25 C 10.880663 8.740686 6.399901 2.529269 1.508166 26 H 11.397781 9.179243 6.839077 2.691737 2.160053 27 H 11.119328 8.966696 6.563102 3.058407 2.157649 28 H 11.422834 9.389701 7.129934 3.386874 2.160275 29 H 9.440301 7.110747 4.821664 1.084757 2.148395 30 H 7.130681 4.812080 2.806995 2.144254 3.403002 21 22 23 24 25 21 C 0.000000 22 C 1.389450 0.000000 23 H 2.144132 1.083957 0.000000 24 H 1.084776 2.140334 2.456600 0.000000 25 C 2.529520 3.812127 4.672875 2.731058 0.000000 26 H 3.391136 4.557435 5.494057 3.715425 1.091452 27 H 3.048727 4.297253 5.113608 3.152927 1.094594 28 H 2.697627 4.066531 4.755859 2.498172 1.091515 29 H 3.377346 3.852339 4.936259 4.280014 2.731483 30 H 3.850710 3.381547 4.282035 4.935427 4.672765 26 27 28 29 30 26 H 0.000000 27 H 1.761826 0.000000 28 H 1.767496 1.761408 0.000000 29 H 2.485346 3.175176 3.706946 0.000000 30 H 4.749224 5.126070 5.488541 2.456803 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2332083 0.2003211 0.1908883 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2156409060 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.06D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.19D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.013132 0.018122 0.007773 Rot= 0.999997 -0.001884 -0.001165 -0.001381 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457819888 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0043 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 -0.000423069 0.002614400 0.000798907 2 6 0.000242187 -0.004927740 -0.000047716 3 6 0.000938689 0.003974726 -0.002460300 4 6 -0.000858490 -0.001775986 0.001866440 5 6 -0.000134785 -0.000087455 0.000004973 6 6 0.000137506 0.000117460 0.000034297 7 6 -0.000079143 -0.000092491 0.000005789 8 6 0.000073579 0.000075014 -0.000066685 9 1 0.000045031 -0.000065348 0.000083405 10 1 -0.000047328 0.000013786 -0.000022246 11 6 -0.000057513 -0.000071251 -0.000085900 12 8 0.000096092 0.000022910 0.000088872 13 6 -0.000045632 0.000074984 0.000060137 14 1 -0.000002436 -0.000028570 -0.000035928 15 1 0.000019224 -0.000014794 -0.000021064 16 1 0.000010919 -0.000013276 -0.000015823 17 1 0.000022774 0.000021783 0.000047087 18 1 0.000068577 0.000072956 -0.000039391 19 6 0.000232126 0.000062968 0.000235390 20 6 -0.000368906 -0.000034470 -0.000092146 21 6 0.000256481 0.000125873 -0.000072763 22 6 -0.000282717 -0.000056331 -0.000233273 23 1 -0.000044476 0.000099704 -0.000011560 24 1 -0.000001611 -0.000003653 -0.000051644 25 6 0.000412037 -0.000045618 0.000121340 26 1 -0.000056063 0.000006915 0.000000945 27 1 -0.000043110 0.000013141 0.000003418 28 1 -0.000032992 -0.000008167 -0.000050379 29 1 -0.000041848 0.000010444 0.000011015 30 1 -0.000035102 -0.000081915 -0.000055196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004927740 RMS 0.000836523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002448784 RMS 0.000321874 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 26 out of 31 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= -4.77D-04 DEPred=-5.32D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 2.0492D+00 8.2307D-01 Trust test= 8.97D-01 RLast= 2.74D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00136 0.00419 0.01307 0.01616 Eigenvalues --- 0.01623 0.01776 0.01796 0.01863 0.02073 Eigenvalues --- 0.02140 0.02161 0.02172 0.02233 0.02298 Eigenvalues --- 0.02389 0.02493 0.02523 0.02620 0.02637 Eigenvalues --- 0.02734 0.03562 0.06497 0.06746 0.06894 Eigenvalues --- 0.07131 0.12237 0.12471 0.12815 0.13547 Eigenvalues --- 0.14307 0.14449 0.14910 0.15251 0.15773 Eigenvalues --- 0.15833 0.15959 0.15991 0.16052 0.16078 Eigenvalues --- 0.17520 0.19191 0.19569 0.20220 0.20770 Eigenvalues --- 0.22165 0.22483 0.22954 0.23213 0.23793 Eigenvalues --- 0.26127 0.27956 0.30057 0.30467 0.31710 Eigenvalues --- 0.31998 0.32926 0.33951 0.34042 0.34222 Eigenvalues --- 0.34480 0.34531 0.34638 0.35146 0.35375 Eigenvalues --- 0.35406 0.35586 0.35697 0.35736 0.35890 Eigenvalues --- 0.36000 0.36335 0.42152 0.42502 0.42985 Eigenvalues --- 0.43919 0.45359 0.46020 0.46213 0.47335 Eigenvalues --- 0.48063 0.50354 0.891111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.59283801D-06 EMin= 4.56693126D-05 Quartic linear search produced a step of -0.04460. Iteration 1 RMS(Cart)= 0.00519638 RMS(Int)= 0.00001073 Iteration 2 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000891 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64049 0.00025 -0.00002 0.00075 0.00073 2.64122 R2 2.62623 -0.00019 0.00003 -0.00048 -0.00044 2.62579 R3 2.04865 -0.00004 0.00002 -0.00015 -0.00013 2.04852 R4 2.80626 -0.00021 0.00029 -0.00108 -0.00079 2.80546 R5 2.64103 0.00024 -0.00005 0.00048 0.00042 2.64145 R6 2.64169 0.00019 -0.00004 0.00066 0.00061 2.64230 R7 2.64829 0.00007 -0.00007 0.00012 0.00005 2.64833 R8 2.62439 -0.00006 0.00004 -0.00029 -0.00025 2.62414 R9 2.04777 -0.00001 0.00001 -0.00004 -0.00003 2.04774 R10 2.64126 0.00001 -0.00000 0.00007 0.00008 2.64134 R11 2.04553 0.00005 0.00002 0.00012 0.00014 2.04567 R12 2.64385 0.00010 0.00000 0.00014 0.00014 2.64399 R13 2.82850 0.00002 0.00004 -0.00009 -0.00005 2.82845 R14 2.61631 0.00001 0.00005 0.00003 0.00009 2.61639 R15 2.04567 -0.00003 0.00000 -0.00009 -0.00009 2.04558 R16 2.04790 -0.00003 0.00001 -0.00006 -0.00005 2.04785 R17 2.29866 0.00002 -0.00000 0.00000 -0.00000 2.29866 R18 2.86520 -0.00000 0.00002 0.00009 0.00011 2.86531 R19 2.06573 -0.00002 0.00001 -0.00010 -0.00009 2.06564 R20 2.05557 0.00002 0.00000 0.00005 0.00005 2.05563 R21 2.06574 -0.00001 0.00001 -0.00006 -0.00005 2.06569 R22 2.63736 0.00016 0.00002 0.00024 0.00027 2.63763 R23 2.04989 0.00004 0.00003 0.00008 0.00011 2.05001 R24 2.63785 0.00015 0.00003 0.00037 0.00040 2.63825 R25 2.85002 -0.00029 -0.00003 -0.00101 -0.00104 2.84898 R26 2.62568 -0.00018 0.00003 -0.00047 -0.00043 2.62525 R27 2.04993 0.00005 0.00002 0.00008 0.00010 2.05003 R28 2.04838 -0.00001 0.00002 -0.00001 0.00001 2.04839 R29 2.06255 0.00003 0.00003 0.00008 0.00011 2.06265 R30 2.06848 0.00003 0.00002 0.00011 0.00014 2.06862 R31 2.06266 0.00005 0.00003 0.00012 0.00015 2.06281 A1 2.10962 -0.00005 -0.00007 0.00000 -0.00007 2.10955 A2 2.08498 0.00006 0.00003 0.00010 0.00014 2.08511 A3 2.08848 -0.00001 0.00004 -0.00013 -0.00008 2.08840 A4 2.11254 -0.00020 -0.00005 -0.00136 -0.00136 2.11119 A5 2.06018 0.00000 0.00011 -0.00035 -0.00021 2.05997 A6 2.10924 0.00024 -0.00003 0.00175 0.00177 2.11101 A7 2.10921 -0.00006 -0.00003 -0.00046 -0.00044 2.10877 A8 2.10816 0.00018 -0.00004 0.00121 0.00122 2.10938 A9 2.06499 -0.00009 0.00007 -0.00077 -0.00066 2.06433 A10 2.10912 0.00004 -0.00004 0.00040 0.00036 2.10948 A11 2.08341 0.00002 0.00001 0.00008 0.00009 2.08350 A12 2.09061 -0.00006 0.00003 -0.00049 -0.00046 2.09015 A13 2.10605 0.00005 -0.00001 0.00024 0.00023 2.10628 A14 2.07550 -0.00001 0.00000 -0.00011 -0.00011 2.07539 A15 2.10158 -0.00004 0.00001 -0.00014 -0.00013 2.10145 A16 2.06943 -0.00006 0.00002 -0.00050 -0.00048 2.06895 A17 2.14279 -0.00011 -0.00003 -0.00023 -0.00027 2.14253 A18 2.07096 0.00017 0.00001 0.00074 0.00075 2.07170 A19 2.10700 0.00004 -0.00001 0.00031 0.00030 2.10730 A20 2.06529 0.00002 0.00003 0.00021 0.00024 2.06553 A21 2.11089 -0.00006 -0.00002 -0.00052 -0.00054 2.11035 A22 2.10965 0.00002 -0.00003 0.00030 0.00026 2.10991 A23 2.08138 0.00007 0.00001 0.00039 0.00041 2.08179 A24 2.09204 -0.00008 0.00002 -0.00073 -0.00070 2.09134 A25 2.10561 0.00022 0.00002 0.00073 0.00075 2.10636 A26 2.07686 -0.00014 -0.00002 -0.00046 -0.00048 2.07638 A27 2.10071 -0.00008 0.00000 -0.00027 -0.00027 2.10045 A28 1.93684 -0.00005 -0.00002 -0.00037 -0.00039 1.93645 A29 1.89740 -0.00003 -0.00002 -0.00017 -0.00019 1.89722 A30 1.93644 -0.00001 0.00001 0.00004 0.00004 1.93648 A31 1.90931 0.00003 0.00001 0.00015 0.00016 1.90946 A32 1.87429 0.00004 0.00002 0.00032 0.00034 1.87463 A33 1.90932 0.00001 0.00000 0.00004 0.00005 1.90936 A34 2.11555 0.00002 -0.00001 0.00013 0.00012 2.11568 A35 2.08186 0.00000 0.00000 0.00010 0.00010 2.08197 A36 2.08572 -0.00003 0.00001 -0.00024 -0.00023 2.08549 A37 2.05562 0.00007 0.00003 0.00006 0.00009 2.05572 A38 2.11371 0.00003 -0.00001 0.00033 0.00032 2.11403 A39 2.11375 -0.00010 -0.00003 -0.00039 -0.00042 2.11332 A40 2.11639 -0.00006 -0.00002 -0.00019 -0.00021 2.11618 A41 2.08519 0.00003 0.00002 -0.00000 0.00002 2.08521 A42 2.08160 0.00003 -0.00000 0.00019 0.00019 2.08179 A43 2.10876 0.00003 -0.00004 0.00034 0.00029 2.10906 A44 2.08544 0.00003 0.00001 0.00007 0.00008 2.08552 A45 2.08891 -0.00007 0.00003 -0.00044 -0.00040 2.08850 A46 1.94389 0.00004 0.00002 0.00042 0.00044 1.94433 A47 1.93717 0.00002 0.00002 0.00023 0.00025 1.93741 A48 1.94414 0.00004 0.00001 0.00036 0.00037 1.94451 A49 1.87453 -0.00005 -0.00003 -0.00055 -0.00058 1.87395 A50 1.88720 -0.00003 -0.00002 -0.00022 -0.00024 1.88696 A51 1.87380 -0.00003 -0.00001 -0.00031 -0.00031 1.87349 D1 -3.10688 -0.00057 -0.00208 -0.00194 -0.00402 -3.11090 D2 -0.01793 0.00044 0.00166 -0.00096 0.00070 -0.01723 D3 0.01925 -0.00065 -0.00208 -0.00351 -0.00559 0.01366 D4 3.10819 0.00036 0.00166 -0.00253 -0.00087 3.10733 D5 0.00078 -0.00017 -0.00065 0.00116 0.00051 0.00128 D6 3.13137 -0.00013 -0.00035 0.00021 -0.00014 3.13123 D7 -3.12532 -0.00009 -0.00065 0.00272 0.00208 -3.12324 D8 0.00528 -0.00005 -0.00035 0.00177 0.00143 0.00670 D9 -1.04720 0.00245 -0.00000 0.00000 0.00000 -1.04720 D10 2.13877 0.00146 -0.00375 0.00055 -0.00319 2.13558 D11 2.14852 0.00142 -0.00385 -0.00094 -0.00479 2.14373 D12 -0.94870 0.00043 -0.00760 -0.00039 -0.00799 -0.95668 D13 0.02348 -0.00044 -0.00172 0.00071 -0.00101 0.02247 D14 -3.13095 -0.00044 -0.00127 -0.00208 -0.00335 -3.13430 D15 3.11253 0.00055 0.00201 0.00159 0.00361 3.11614 D16 -0.04190 0.00056 0.00247 -0.00120 0.00127 -0.04063 D17 -3.11425 -0.00055 -0.00201 -0.00124 -0.00325 -3.11750 D18 0.01747 -0.00063 -0.00203 -0.00282 -0.00484 0.01263 D19 -0.01597 0.00042 0.00165 -0.00174 -0.00008 -0.01605 D20 3.11576 0.00034 0.00164 -0.00331 -0.00168 3.11408 D21 3.11514 0.00054 0.00199 0.00117 0.00316 3.11830 D22 -0.04232 0.00054 0.00243 -0.00165 0.00078 -0.04154 D23 0.01683 -0.00042 -0.00166 0.00170 0.00004 0.01686 D24 -3.14063 -0.00042 -0.00122 -0.00112 -0.00234 3.14021 D25 0.00628 -0.00016 -0.00068 0.00124 0.00056 0.00684 D26 3.13756 -0.00012 -0.00037 0.00041 0.00004 3.13761 D27 -3.12541 -0.00008 -0.00066 0.00281 0.00215 -3.12325 D28 0.00588 -0.00004 -0.00035 0.00198 0.00164 0.00752 D29 0.00292 -0.00010 -0.00032 -0.00064 -0.00096 0.00196 D30 3.14090 0.00000 0.00004 0.00020 0.00024 3.14114 D31 -3.12821 -0.00014 -0.00064 0.00020 -0.00044 -3.12864 D32 0.00977 -0.00004 -0.00028 0.00105 0.00076 0.01053 D33 -0.00207 0.00010 0.00031 0.00061 0.00092 -0.00115 D34 -3.13986 0.00015 0.00043 0.00036 0.00078 -3.13908 D35 -3.14020 -0.00000 -0.00003 -0.00020 -0.00023 -3.14043 D36 0.00519 0.00005 0.00008 -0.00045 -0.00036 0.00483 D37 -3.14098 -0.00006 -0.00020 -0.00171 -0.00191 3.14030 D38 0.00070 -0.00006 -0.00020 -0.00167 -0.00187 -0.00116 D39 -0.00300 0.00005 0.00016 -0.00087 -0.00071 -0.00371 D40 3.13868 0.00005 0.00016 -0.00083 -0.00067 3.13801 D41 -0.00798 0.00017 0.00070 -0.00117 -0.00047 -0.00845 D42 -3.13361 0.00016 0.00025 0.00166 0.00191 -3.13170 D43 3.12971 0.00011 0.00058 -0.00091 -0.00033 3.12938 D44 0.00408 0.00011 0.00014 0.00191 0.00205 0.00613 D45 1.04083 0.00000 0.00006 0.00110 0.00116 1.04199 D46 3.14140 -0.00000 0.00005 0.00095 0.00099 -3.14079 D47 -1.04145 -0.00001 0.00005 0.00091 0.00096 -1.04049 D48 -2.10068 0.00001 0.00006 0.00115 0.00121 -2.09947 D49 -0.00011 0.00000 0.00005 0.00099 0.00104 0.00093 D50 2.10023 -0.00000 0.00005 0.00096 0.00100 2.10123 D51 0.01100 -0.00010 -0.00034 -0.00103 -0.00137 0.00963 D52 -3.11479 -0.00002 -0.00006 -0.00095 -0.00101 -3.11579 D53 -3.11957 -0.00014 -0.00064 -0.00008 -0.00072 -3.12029 D54 0.03782 -0.00006 -0.00036 0.00000 -0.00036 0.03747 D55 -0.00542 0.00010 0.00028 0.00078 0.00106 -0.00436 D56 3.13491 0.00015 0.00041 0.00039 0.00080 3.13570 D57 3.12037 0.00002 0.00000 0.00070 0.00070 3.12107 D58 -0.02249 0.00007 0.00013 0.00031 0.00044 -0.02205 D59 -0.51269 -0.00003 -0.00018 0.00493 0.00475 -0.50794 D60 1.57502 -0.00005 -0.00019 0.00467 0.00448 1.57950 D61 -2.62121 -0.00004 -0.00018 0.00467 0.00449 -2.61672 D62 2.64524 0.00005 0.00011 0.00501 0.00512 2.65036 D63 -1.55024 0.00003 0.00010 0.00475 0.00485 -1.54539 D64 0.53671 0.00004 0.00011 0.00475 0.00486 0.54158 D65 -0.01206 0.00018 0.00077 -0.00064 0.00013 -0.01193 D66 -3.14079 0.00017 0.00032 0.00215 0.00247 -3.13832 D67 3.13080 0.00012 0.00064 -0.00025 0.00039 3.13119 D68 0.00207 0.00012 0.00019 0.00254 0.00273 0.00480 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.017161 0.001800 NO RMS Displacement 0.005200 0.001200 NO Predicted change in Energy=-3.905267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112487 -0.273483 2.017513 2 6 0 0.058045 -0.045204 1.288652 3 6 0 1.390761 -0.132902 1.936864 4 6 0 1.721795 0.700274 3.009861 5 6 0 2.978020 0.638687 3.598429 6 6 0 3.944322 -0.253558 3.125324 7 6 0 3.618565 -1.080748 2.044942 8 6 0 2.366129 -1.018028 1.458080 9 1 0 2.126557 -1.672079 0.627914 10 1 0 4.368482 -1.772205 1.682639 11 6 0 5.312143 -0.358327 3.723957 12 8 0 6.123848 -1.149655 3.282866 13 6 0 5.673222 0.538548 4.891978 14 1 0 5.003588 0.366327 5.738604 15 1 0 6.696973 0.325626 5.191791 16 1 0 5.587444 1.592860 4.616354 17 1 0 3.201767 1.301006 4.424941 18 1 0 0.989741 1.409539 3.377652 19 6 0 -2.356816 -0.226571 1.400930 20 6 0 -2.478887 0.047573 0.037799 21 6 0 -1.307181 0.262037 -0.690358 22 6 0 -0.060046 0.210263 -0.080517 23 1 0 0.832942 0.383832 -0.669940 24 1 0 -1.369884 0.471818 -1.752862 25 6 0 -3.831759 0.130522 -0.622324 26 1 0 -4.560965 -0.505699 -0.117475 27 1 0 -4.218486 1.154294 -0.597278 28 1 0 -3.783485 -0.173549 -1.669599 29 1 0 -3.248101 -0.417350 1.989183 30 1 0 -1.045943 -0.505530 3.074326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397675 0.000000 3 C 2.508488 1.484588 0.000000 4 C 3.156914 2.507262 1.398245 0.000000 5 C 4.479241 3.785371 2.423952 1.388635 0.000000 6 C 5.176771 4.303478 2.819161 2.421312 1.397737 7 C 4.799509 3.784393 2.423470 2.775040 2.404179 8 C 3.601122 2.510447 1.401437 2.403280 2.774925 9 H 3.791894 2.713308 2.150305 3.386084 3.858573 10 H 5.692041 4.660218 3.408632 3.857411 3.378762 11 C 6.647933 5.799509 4.315293 3.810665 2.541244 12 O 7.398198 6.480020 5.024701 4.782764 3.632351 13 C 7.414026 6.697383 5.246239 4.379760 2.991222 14 H 7.187645 6.665570 5.268299 4.281089 2.959299 15 H 8.451191 7.710212 6.241850 5.445509 4.058006 16 H 7.424707 6.658160 5.269731 4.280276 2.959004 17 H 5.185317 4.640213 3.395050 2.133928 1.082521 18 H 3.016936 2.710767 2.148444 1.083619 2.143877 19 C 1.389507 2.424264 3.786863 4.481380 5.834223 20 C 2.426808 2.830065 4.314301 5.186994 6.542580 21 C 2.767174 2.423782 3.786444 4.801913 6.074414 22 C 2.396534 1.397795 2.508471 3.600764 4.790411 23 H 3.382183 2.149562 2.715437 3.798833 4.783857 24 H 3.851942 3.399573 4.647679 5.682799 6.896987 25 C 3.811352 4.337428 5.821817 6.660282 8.027832 26 H 4.062524 4.850206 6.307323 7.120932 8.482562 27 H 4.303825 4.825375 6.288275 6.964519 8.346228 28 H 4.554011 4.850265 6.307221 7.277982 8.609866 29 H 2.140643 3.399976 4.647869 5.195261 6.516861 30 H 1.084033 2.149260 2.714810 3.019683 4.216182 6 7 8 9 10 6 C 0.000000 7 C 1.399138 0.000000 8 C 2.419672 1.384535 0.000000 9 H 3.399048 2.140964 1.083675 0.000000 10 H 2.137180 1.082474 2.151424 2.479657 0.000000 11 C 1.496754 2.491824 3.774705 4.632427 2.656411 12 O 2.361809 2.795289 4.179428 4.827010 2.455524 13 C 2.595688 3.866439 5.015122 5.970590 4.164346 14 H 2.887132 4.201839 5.214932 6.208990 4.628987 15 H 3.490391 4.621379 5.873859 6.760806 4.704988 16 H 2.886568 4.199621 5.212321 6.208479 4.627764 17 H 2.158023 3.392768 3.857263 4.940924 4.280896 18 H 3.399869 3.858544 3.387076 4.283664 4.940895 19 C 6.532886 6.070383 4.789142 4.773645 6.906373 20 C 7.133100 6.517719 5.160125 4.951319 7.273484 21 C 6.511801 5.792056 4.443822 4.155623 6.479383 22 C 5.150486 4.440322 3.124469 2.970912 5.162437 23 H 4.948836 4.156353 2.973944 2.754021 4.762685 24 H 7.250079 6.458978 5.146609 4.742308 7.054584 25 C 8.640592 8.005549 6.637851 6.349330 8.727954 26 H 9.106000 8.480062 7.122464 6.829275 9.196710 27 H 9.081368 8.567153 7.231918 7.053301 9.354060 28 H 9.094871 8.331336 6.950775 6.515577 8.958112 29 H 7.283447 6.898863 5.671197 5.684571 7.742219 30 H 4.996882 4.811252 3.810137 4.172592 5.732125 11 12 13 14 15 11 C 0.000000 12 O 1.216399 0.000000 13 C 1.516257 2.375360 0.000000 14 H 2.163130 3.095777 1.093090 0.000000 15 H 2.130747 2.479703 1.087791 1.779947 0.000000 16 H 2.163167 3.096338 1.093115 1.762021 1.779906 17 H 2.774609 3.981034 2.628223 2.417829 3.708893 18 H 4.682780 5.737378 4.998680 4.772143 6.085923 19 C 8.014159 8.735870 8.789445 8.564023 9.830902 20 C 8.628596 9.272047 9.500579 9.412131 10.527932 21 C 7.980380 8.543978 8.942313 9.009341 9.933287 22 C 6.607399 7.169537 7.596304 7.715368 8.571338 23 H 6.318256 6.780113 7.374766 7.646177 8.291570 24 H 8.679526 9.172990 9.683166 9.836378 10.645363 25 C 10.136078 10.770490 10.996303 10.889461 12.028973 26 H 10.595121 11.231305 11.442188 11.248767 12.474798 27 H 10.573267 11.283951 11.329473 11.216548 12.383346 28 H 10.576154 11.119124 11.532158 11.505893 12.536660 29 H 8.734455 9.489115 9.430269 9.097400 10.474407 30 H 6.392882 7.201686 7.038546 6.667483 8.070144 16 17 18 19 20 16 H 0.000000 17 H 2.411072 0.000000 18 H 4.765171 2.449827 0.000000 19 C 8.761309 6.509684 4.217076 0.000000 20 C 9.403019 7.286148 5.004094 1.395774 0.000000 21 C 8.801598 6.897561 4.810542 2.390389 1.396103 22 C 7.474376 5.668183 3.807788 2.767790 2.427192 23 H 7.211929 5.693009 4.178476 3.851708 3.403260 24 H 9.498844 7.729993 5.724450 3.377601 2.148567 25 C 10.876744 8.735869 6.393947 2.529136 1.507615 26 H 11.393124 9.173753 6.833329 2.691048 2.159923 27 H 11.114430 8.961270 6.556741 3.060301 2.157396 28 H 11.421370 9.386771 7.124928 3.386199 2.160110 29 H 9.434502 7.105383 4.819199 1.084817 2.148428 30 H 7.126212 4.809446 2.811317 2.143936 3.402903 21 22 23 24 25 21 C 0.000000 22 C 1.389220 0.000000 23 H 2.143683 1.083962 0.000000 24 H 1.084830 2.140286 2.456197 0.000000 25 C 2.528917 3.811264 4.671817 2.730463 0.000000 26 H 3.391862 4.557658 5.494609 3.716589 1.091509 27 H 3.046389 4.295447 5.110364 3.148918 1.094666 28 H 2.698282 4.066508 4.756195 2.499780 1.091592 29 H 3.377673 3.852435 4.936369 4.280330 2.731444 30 H 3.851006 3.381920 4.282604 4.935777 4.672318 26 27 28 29 30 26 H 0.000000 27 H 1.761556 0.000000 28 H 1.767452 1.761325 0.000000 29 H 2.483832 3.178284 3.705773 0.000000 30 H 4.747944 5.128423 5.487182 2.456586 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2330261 0.2002668 0.1908945 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1754179459 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.06D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.22D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.001619 -0.001388 -0.000760 Rot= 1.000000 0.000112 0.000112 0.000087 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) = -655.457823534 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0043 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 -0.000102999 0.002498855 0.000582751 2 6 -0.000274346 -0.004583388 -0.000026557 3 6 0.001305822 0.003835959 -0.002151303 4 6 -0.000942998 -0.001730885 0.001620530 5 6 0.000003769 0.000009812 -0.000001243 6 6 0.000006033 -0.000022522 -0.000003136 7 6 0.000021163 0.000008336 0.000016188 8 6 -0.000015484 -0.000015888 -0.000015963 9 1 0.000006856 0.000002773 0.000000312 10 1 0.000002992 -0.000006395 -0.000010340 11 6 -0.000004297 -0.000020124 -0.000027948 12 8 -0.000012428 0.000005819 -0.000000391 13 6 -0.000000330 0.000029846 0.000016058 14 1 0.000000708 -0.000002483 0.000006264 15 1 -0.000004850 -0.000009519 -0.000007134 16 1 0.000000980 -0.000001569 0.000000793 17 1 0.000000014 -0.000004408 0.000000498 18 1 -0.000004664 -0.000009519 0.000003389 19 6 0.000025512 -0.000022065 0.000013158 20 6 -0.000043847 0.000017277 -0.000021103 21 6 -0.000018167 -0.000009330 0.000014952 22 6 0.000034566 0.000013287 0.000003300 23 1 0.000005061 -0.000004320 0.000003860 24 1 0.000004337 -0.000002697 -0.000008563 25 6 0.000042682 0.000007249 0.000015175 26 1 -0.000004514 -0.000001814 -0.000001425 27 1 -0.000010258 0.000002826 -0.000003885 28 1 -0.000008212 -0.000003363 -0.000010421 29 1 -0.000008952 0.000006897 -0.000007134 30 1 -0.000004148 0.000011351 -0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.004583388 RMS 0.000783520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002386145 RMS 0.000305011 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 26 out of 31 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= -3.65D-06 DEPred=-3.91D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 2.0492D+00 6.2779D-02 Trust test= 9.34D-01 RLast= 2.09D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00419 0.01327 0.01616 Eigenvalues --- 0.01625 0.01782 0.01792 0.01875 0.02074 Eigenvalues --- 0.02140 0.02160 0.02170 0.02234 0.02310 Eigenvalues --- 0.02419 0.02499 0.02532 0.02615 0.02636 Eigenvalues --- 0.02733 0.03562 0.06496 0.06748 0.06892 Eigenvalues --- 0.07125 0.12232 0.12496 0.12792 0.13507 Eigenvalues --- 0.14301 0.14462 0.14909 0.15243 0.15772 Eigenvalues --- 0.15839 0.15957 0.15989 0.16052 0.16083 Eigenvalues --- 0.17945 0.19309 0.19542 0.20248 0.20767 Eigenvalues --- 0.22123 0.22488 0.22955 0.23216 0.23950 Eigenvalues --- 0.26171 0.27890 0.30002 0.30480 0.31729 Eigenvalues --- 0.32009 0.33019 0.33635 0.34044 0.34223 Eigenvalues --- 0.34488 0.34520 0.34608 0.35156 0.35364 Eigenvalues --- 0.35386 0.35585 0.35710 0.35723 0.35910 Eigenvalues --- 0.36001 0.36321 0.42168 0.42509 0.43020 Eigenvalues --- 0.43970 0.45342 0.46103 0.46345 0.47254 Eigenvalues --- 0.48016 0.50347 0.891191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.57D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41274 0.41231 0.40627 0.40619 0.40584 D62 A39 A38 A49 A51 1 0.40576 -0.00698 0.00687 0.00535 -0.00512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.18419741D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97785 0.02215 Iteration 1 RMS(Cart)= 0.00054789 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64122 -0.00002 -0.00002 -0.00004 -0.00006 2.64116 R2 2.62579 0.00001 0.00001 0.00003 0.00004 2.62582 R3 2.04852 -0.00000 0.00000 -0.00001 -0.00001 2.04852 R4 2.80546 -0.00004 0.00002 -0.00010 -0.00008 2.80538 R5 2.64145 -0.00002 -0.00001 0.00003 0.00002 2.64147 R6 2.64230 -0.00003 -0.00001 -0.00004 -0.00005 2.64225 R7 2.64833 0.00000 -0.00000 0.00003 0.00003 2.64836 R8 2.62414 0.00001 0.00001 0.00002 0.00002 2.62416 R9 2.04774 -0.00000 0.00000 -0.00001 -0.00001 2.04773 R10 2.64134 0.00002 -0.00000 0.00003 0.00003 2.64137 R11 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R12 2.64399 -0.00001 -0.00000 -0.00002 -0.00003 2.64396 R13 2.82845 -0.00002 0.00000 -0.00009 -0.00008 2.82837 R14 2.61639 -0.00000 -0.00000 0.00000 -0.00000 2.61639 R15 2.04558 0.00001 0.00000 0.00002 0.00002 2.04560 R16 2.04785 -0.00000 0.00000 -0.00001 -0.00001 2.04784 R17 2.29866 -0.00001 0.00000 -0.00000 -0.00000 2.29866 R18 2.86531 0.00002 -0.00000 0.00007 0.00007 2.86538 R19 2.06564 0.00000 0.00000 0.00001 0.00002 2.06566 R20 2.05563 -0.00000 -0.00000 -0.00001 -0.00001 2.05561 R21 2.06569 -0.00000 0.00000 -0.00001 -0.00001 2.06568 R22 2.63763 0.00003 -0.00001 0.00004 0.00003 2.63766 R23 2.05001 0.00000 -0.00000 0.00001 0.00001 2.05001 R24 2.63825 0.00000 -0.00001 0.00001 -0.00000 2.63825 R25 2.84898 -0.00002 0.00002 -0.00008 -0.00005 2.84893 R26 2.62525 0.00001 0.00001 0.00000 0.00001 2.62526 R27 2.05003 0.00001 -0.00000 0.00002 0.00002 2.05005 R28 2.04839 0.00000 -0.00000 -0.00000 -0.00000 2.04839 R29 2.06265 0.00000 -0.00000 0.00001 0.00001 2.06266 R30 2.06862 0.00001 -0.00000 0.00002 0.00002 2.06864 R31 2.06281 0.00001 -0.00000 0.00003 0.00003 2.06284 A1 2.10955 -0.00003 0.00000 -0.00005 -0.00005 2.10950 A2 2.08511 0.00001 -0.00000 0.00008 0.00007 2.08519 A3 2.08840 0.00001 0.00000 -0.00002 -0.00002 2.08838 A4 2.11119 0.00006 0.00003 0.00027 0.00030 2.11149 A5 2.05997 0.00005 0.00000 0.00002 0.00002 2.06000 A6 2.11101 -0.00007 -0.00004 -0.00029 -0.00033 2.11069 A7 2.10877 0.00000 0.00001 0.00004 0.00005 2.10882 A8 2.10938 -0.00002 -0.00003 -0.00012 -0.00014 2.10923 A9 2.06433 0.00006 0.00001 0.00007 0.00009 2.06442 A10 2.10948 -0.00004 -0.00001 -0.00008 -0.00009 2.10939 A11 2.08350 0.00001 -0.00000 0.00003 0.00003 2.08353 A12 2.09015 0.00002 0.00001 0.00005 0.00006 2.09021 A13 2.10628 0.00000 -0.00001 0.00002 0.00001 2.10630 A14 2.07539 0.00000 0.00000 0.00001 0.00001 2.07541 A15 2.10145 -0.00000 0.00000 -0.00003 -0.00003 2.10143 A16 2.06895 0.00002 0.00001 0.00004 0.00005 2.06900 A17 2.14253 -0.00000 0.00001 -0.00002 -0.00001 2.14251 A18 2.07170 -0.00002 -0.00002 -0.00002 -0.00004 2.07167 A19 2.10730 -0.00001 -0.00001 -0.00005 -0.00005 2.10725 A20 2.06553 0.00001 -0.00001 0.00007 0.00007 2.06560 A21 2.11035 -0.00000 0.00001 -0.00003 -0.00002 2.11033 A22 2.10991 -0.00002 -0.00001 -0.00001 -0.00001 2.10990 A23 2.08179 0.00002 -0.00001 0.00004 0.00003 2.08182 A24 2.09134 0.00000 0.00002 -0.00003 -0.00001 2.09133 A25 2.10636 -0.00001 -0.00002 -0.00002 -0.00003 2.10633 A26 2.07638 0.00001 0.00001 0.00002 0.00003 2.07641 A27 2.10045 0.00001 0.00001 -0.00001 -0.00000 2.10045 A28 1.93645 0.00001 0.00001 0.00001 0.00002 1.93647 A29 1.89722 -0.00002 0.00000 -0.00014 -0.00014 1.89708 A30 1.93648 0.00001 -0.00000 0.00007 0.00007 1.93654 A31 1.90946 0.00000 -0.00000 -0.00001 -0.00002 1.90945 A32 1.87463 0.00000 -0.00001 0.00004 0.00003 1.87466 A33 1.90936 0.00001 -0.00000 0.00004 0.00004 1.90940 A34 2.11568 0.00001 -0.00000 0.00006 0.00006 2.11573 A35 2.08197 0.00001 -0.00000 0.00004 0.00004 2.08200 A36 2.08549 -0.00001 0.00001 -0.00010 -0.00009 2.08539 A37 2.05572 -0.00001 -0.00000 -0.00005 -0.00005 2.05567 A38 2.11403 0.00001 -0.00001 0.00007 0.00006 2.11409 A39 2.11332 -0.00001 0.00001 -0.00002 -0.00001 2.11331 A40 2.11618 0.00000 0.00000 -0.00000 0.00000 2.11619 A41 2.08521 0.00000 -0.00000 0.00004 0.00004 2.08525 A42 2.08179 -0.00001 -0.00000 -0.00003 -0.00004 2.08175 A43 2.10906 -0.00002 -0.00001 0.00001 0.00001 2.10907 A44 2.08552 0.00000 -0.00000 -0.00005 -0.00005 2.08547 A45 2.08850 0.00001 0.00001 0.00003 0.00004 2.08855 A46 1.94433 -0.00000 -0.00001 0.00000 -0.00001 1.94432 A47 1.93741 0.00001 -0.00001 0.00007 0.00006 1.93748 A48 1.94451 0.00001 -0.00001 0.00005 0.00005 1.94455 A49 1.87395 -0.00001 0.00001 -0.00004 -0.00003 1.87392 A50 1.88696 -0.00001 0.00001 -0.00005 -0.00004 1.88692 A51 1.87349 -0.00001 0.00001 -0.00004 -0.00004 1.87345 D1 -3.11090 -0.00048 0.00009 -0.00011 -0.00003 -3.11092 D2 -0.01723 0.00042 -0.00002 -0.00004 -0.00006 -0.01729 D3 0.01366 -0.00054 0.00012 0.00012 0.00024 0.01390 D4 3.10733 0.00036 0.00002 0.00019 0.00021 3.10754 D5 0.00128 -0.00018 -0.00001 -0.00004 -0.00005 0.00123 D6 3.13123 -0.00012 0.00000 0.00019 0.00019 3.13142 D7 -3.12324 -0.00013 -0.00005 -0.00027 -0.00032 -3.12356 D8 0.00670 -0.00006 -0.00003 -0.00005 -0.00008 0.00662 D9 -1.04720 0.00239 -0.00000 0.00000 0.00000 -1.04720 D10 2.13558 0.00147 0.00007 0.00017 0.00024 2.13581 D11 2.14373 0.00146 0.00011 -0.00008 0.00002 2.14375 D12 -0.95668 0.00054 0.00018 0.00008 0.00026 -0.95642 D13 0.02247 -0.00042 0.00002 0.00002 0.00004 0.02251 D14 -3.13430 -0.00036 0.00007 0.00010 0.00017 -3.13413 D15 3.11614 0.00048 -0.00008 0.00011 0.00003 3.11616 D16 -0.04063 0.00055 -0.00003 0.00019 0.00016 -0.04047 D17 -3.11750 -0.00048 0.00007 0.00010 0.00017 -3.11733 D18 0.01263 -0.00053 0.00011 0.00034 0.00044 0.01308 D19 -0.01605 0.00041 0.00000 -0.00006 -0.00006 -0.01611 D20 3.11408 0.00036 0.00004 0.00017 0.00021 3.11429 D21 3.11830 0.00048 -0.00007 -0.00019 -0.00026 3.11804 D22 -0.04154 0.00054 -0.00002 -0.00006 -0.00008 -0.04161 D23 0.01686 -0.00042 -0.00000 -0.00003 -0.00003 0.01684 D24 3.14021 -0.00036 0.00005 0.00010 0.00016 3.14037 D25 0.00684 -0.00018 -0.00001 0.00008 0.00006 0.00690 D26 3.13761 -0.00012 -0.00000 0.00014 0.00014 3.13775 D27 -3.12325 -0.00012 -0.00005 -0.00016 -0.00021 -3.12346 D28 0.00752 -0.00006 -0.00004 -0.00009 -0.00013 0.00739 D29 0.00196 -0.00007 0.00002 0.00000 0.00002 0.00199 D30 3.14114 0.00001 -0.00001 -0.00009 -0.00010 3.14104 D31 -3.12864 -0.00013 0.00001 -0.00007 -0.00006 -3.12870 D32 0.01053 -0.00005 -0.00002 -0.00016 -0.00018 0.01035 D33 -0.00115 0.00007 -0.00002 -0.00009 -0.00011 -0.00127 D34 -3.13908 0.00013 -0.00002 -0.00013 -0.00014 -3.13922 D35 -3.14043 -0.00001 0.00001 0.00000 0.00001 -3.14043 D36 0.00483 0.00005 0.00001 -0.00003 -0.00002 0.00481 D37 3.14030 -0.00004 0.00004 0.00015 0.00020 3.14049 D38 -0.00116 -0.00004 0.00004 0.00018 0.00022 -0.00095 D39 -0.00371 0.00004 0.00002 0.00006 0.00007 -0.00364 D40 3.13801 0.00004 0.00001 0.00008 0.00009 3.13810 D41 -0.00845 0.00018 0.00001 0.00011 0.00012 -0.00834 D42 -3.13170 0.00012 -0.00004 -0.00002 -0.00007 -3.13177 D43 3.12938 0.00012 0.00001 0.00014 0.00015 3.12952 D44 0.00613 0.00006 -0.00005 0.00001 -0.00004 0.00609 D45 1.04199 0.00000 -0.00003 0.00014 0.00011 1.04210 D46 -3.14079 -0.00000 -0.00002 0.00004 0.00002 -3.14078 D47 -1.04049 -0.00000 -0.00002 0.00004 0.00002 -1.04048 D48 -2.09947 0.00000 -0.00003 0.00016 0.00013 -2.09934 D49 0.00093 -0.00000 -0.00002 0.00006 0.00004 0.00097 D50 2.10123 -0.00000 -0.00002 0.00006 0.00004 2.10127 D51 0.00963 -0.00006 0.00003 0.00014 0.00017 0.00980 D52 -3.11579 0.00000 0.00002 0.00004 0.00007 -3.11573 D53 -3.12029 -0.00013 0.00002 -0.00009 -0.00007 -3.12037 D54 0.03747 -0.00006 0.00001 -0.00018 -0.00018 0.03729 D55 -0.00436 0.00006 -0.00002 -0.00016 -0.00019 -0.00455 D56 3.13570 0.00012 -0.00002 -0.00018 -0.00020 3.13551 D57 3.12107 -0.00000 -0.00002 -0.00007 -0.00008 3.12099 D58 -0.02205 0.00006 -0.00001 -0.00008 -0.00009 -0.02214 D59 -0.50794 -0.00004 -0.00011 0.00058 0.00048 -0.50746 D60 1.57950 -0.00004 -0.00010 0.00058 0.00048 1.57997 D61 -2.61672 -0.00003 -0.00010 0.00060 0.00050 -2.61621 D62 2.65036 0.00003 -0.00011 0.00048 0.00037 2.65072 D63 -1.54539 0.00003 -0.00011 0.00048 0.00037 -1.54502 D64 0.54158 0.00004 -0.00011 0.00050 0.00040 0.54197 D65 -0.01193 0.00018 -0.00000 0.00009 0.00008 -0.01184 D66 -3.13832 0.00012 -0.00005 0.00001 -0.00005 -3.13837 D67 3.13119 0.00012 -0.00001 0.00010 0.00009 3.13129 D68 0.00480 0.00006 -0.00006 0.00002 -0.00004 0.00476 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001892 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-5.619930D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112931 -0.273616 2.017845 2 6 0 0.057771 -0.045412 1.289292 3 6 0 1.390475 -0.133044 1.937438 4 6 0 1.721583 0.700140 3.010369 5 6 0 2.977963 0.638620 3.598644 6 6 0 3.944270 -0.253482 3.125231 7 6 0 3.618441 -1.080602 2.044835 8 6 0 2.365831 -1.018035 1.458329 9 1 0 2.126190 -1.671971 0.628102 10 1 0 4.368394 -1.771860 1.682193 11 6 0 5.312232 -0.358055 3.723463 12 8 0 6.123976 -1.149117 3.281969 13 6 0 5.673459 0.538645 4.891619 14 1 0 5.004182 0.366012 5.738454 15 1 0 6.697351 0.325786 5.190969 16 1 0 5.587379 1.593019 4.616340 17 1 0 3.201822 1.300818 4.425219 18 1 0 0.989436 1.409135 3.378481 19 6 0 -2.357090 -0.226625 1.400883 20 6 0 -2.478824 0.047579 0.037715 21 6 0 -1.306888 0.261818 -0.690136 22 6 0 -0.059923 0.209988 -0.079934 23 1 0 0.833278 0.383332 -0.669098 24 1 0 -1.369227 0.471463 -1.752700 25 6 0 -3.831469 0.130697 -0.622787 26 1 0 -4.561006 -0.505099 -0.117874 27 1 0 -4.217937 1.154588 -0.598279 28 1 0 -3.783068 -0.173824 -1.669942 29 1 0 -3.248602 -0.417163 1.988877 30 1 0 -1.046760 -0.505417 3.074731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397644 0.000000 3 C 2.508638 1.484544 0.000000 4 C 3.157178 2.507234 1.398217 0.000000 5 C 4.479566 3.785304 2.423879 1.388648 0.000000 6 C 5.177064 4.303352 2.819083 2.421348 1.397753 7 C 4.799774 3.784288 2.423476 2.775134 2.404217 8 C 3.601250 2.510321 1.401454 2.403333 2.774916 9 H 3.791923 2.713157 2.150333 3.386121 3.858558 10 H 5.692304 4.660093 3.408647 3.857518 3.378830 11 C 6.648231 5.799335 4.315170 3.810648 2.541210 12 O 7.398469 6.479797 5.024560 4.782738 3.632311 13 C 7.414407 6.697300 5.246171 4.379784 2.991233 14 H 7.188264 6.665681 5.268365 4.281302 2.959505 15 H 8.451539 7.710052 6.241709 5.445496 4.057981 16 H 7.425002 6.658098 5.269707 4.280275 2.958992 17 H 5.185690 4.640197 3.394996 2.133945 1.082519 18 H 3.017106 2.710797 2.148431 1.083614 2.143923 19 C 1.389526 2.424221 3.786937 4.481620 5.834518 20 C 2.426879 2.830090 4.314284 5.187092 6.542635 21 C 2.767213 2.423803 3.786268 4.801822 6.074171 22 C 2.396533 1.397806 2.508209 3.600554 4.790033 23 H 3.382154 2.149540 2.714985 3.798412 4.783144 24 H 3.851991 3.399588 4.647419 5.682625 6.896585 25 C 3.811411 4.337424 5.821770 6.660366 8.027878 26 H 4.062524 4.850209 6.307365 7.121055 8.482727 27 H 4.304060 4.825413 6.288254 6.964680 8.346338 28 H 4.554048 4.850319 6.307170 7.278070 8.609854 29 H 2.140686 3.399959 4.648054 5.195628 6.517372 30 H 1.084029 2.149275 2.715181 3.020137 4.216835 6 7 8 9 10 6 C 0.000000 7 C 1.399124 0.000000 8 C 2.419622 1.384534 0.000000 9 H 3.398997 2.140949 1.083668 0.000000 10 H 2.137220 1.082486 2.151424 2.479631 0.000000 11 C 1.496709 2.491746 3.774610 4.632332 2.656399 12 O 2.361747 2.795157 4.179294 4.826871 2.455434 13 C 2.595705 3.866425 5.015091 5.970554 4.164377 14 H 2.887234 4.201880 5.214974 6.209019 4.629036 15 H 3.490313 4.621231 5.873715 6.760644 4.704855 16 H 2.886655 4.199715 5.212390 6.208545 4.627910 17 H 2.158019 3.392781 3.857253 4.940907 4.280938 18 H 3.399923 3.858636 3.387124 4.283692 4.941001 19 C 6.533088 6.070496 4.789114 4.773470 6.906449 20 C 7.132989 6.517512 5.159880 4.950915 7.273175 21 C 6.511314 5.791461 4.443286 4.154914 6.478628 22 C 5.149898 4.439665 3.123872 2.970214 5.161668 23 H 4.947801 4.155198 2.972960 2.752929 4.761352 24 H 7.249346 6.458097 5.145869 4.741357 7.053460 25 C 8.640448 8.005286 6.637556 6.348860 8.727566 26 H 9.106084 8.480086 7.122401 6.829103 9.196691 27 H 9.081234 8.566852 7.231593 7.052758 9.353595 28 H 9.094601 8.330915 6.950376 6.514965 8.957503 29 H 7.283921 6.899244 5.671366 5.684597 7.742603 30 H 4.997639 4.812028 3.810683 4.173062 5.732968 11 12 13 14 15 11 C 0.000000 12 O 1.216399 0.000000 13 C 1.516293 2.375391 0.000000 14 H 2.163182 3.095784 1.093098 0.000000 15 H 2.130673 2.479593 1.087784 1.779938 0.000000 16 H 2.163244 3.096416 1.093111 1.762046 1.779920 17 H 2.774554 3.980979 2.628198 2.418047 3.708879 18 H 4.682792 5.737375 4.998741 4.772396 6.085972 19 C 8.014372 8.736015 8.789801 8.564700 9.831217 20 C 8.628432 9.271755 9.500592 9.412503 10.527850 21 C 7.979777 8.543190 8.941916 9.009286 9.932740 22 C 6.606705 7.168694 7.595790 7.715125 8.570682 23 H 6.317062 6.778704 7.373808 7.645487 8.290420 24 H 8.678615 9.171819 9.682506 9.836100 10.644503 25 C 10.135878 10.770141 10.996306 10.889880 12.028876 26 H 10.595203 11.231319 11.442408 11.249366 12.474966 27 H 10.573063 11.283552 11.329522 11.217109 12.383288 28 H 10.575785 11.118549 11.532024 11.506151 12.536382 29 H 8.734996 9.489630 9.430941 9.098414 10.475082 30 H 6.393695 7.202552 7.039353 6.668486 8.070974 16 17 18 19 20 16 H 0.000000 17 H 2.410973 0.000000 18 H 4.765206 2.449907 0.000000 19 C 8.761556 6.510084 4.217327 0.000000 20 C 9.402969 7.286325 5.004336 1.395791 0.000000 21 C 8.801233 6.897452 4.810726 2.390369 1.396102 22 C 7.473941 5.667918 3.807853 2.767747 2.427200 23 H 7.211149 5.692438 4.178463 3.851664 3.403283 24 H 9.498259 7.729748 5.724644 3.377616 2.148598 25 C 10.876651 8.736059 6.394191 2.529172 1.507587 26 H 11.393182 9.174014 6.833462 2.690988 2.159894 27 H 11.114346 8.961570 6.557145 3.060580 2.157422 28 H 11.421223 9.386918 7.125246 3.386172 2.160130 29 H 9.434986 7.105997 4.819474 1.084821 2.148389 30 H 7.126836 4.810068 2.811382 2.143935 3.402951 21 22 23 24 25 21 C 0.000000 22 C 1.389227 0.000000 23 H 2.143715 1.083961 0.000000 24 H 1.084841 2.140279 2.456214 0.000000 25 C 2.528881 3.811237 4.671812 2.730469 0.000000 26 H 3.391892 4.557690 5.494675 3.716690 1.091512 27 H 3.046258 4.295350 5.110247 3.148729 1.094675 28 H 2.698383 4.066600 4.756338 2.499974 1.091608 29 H 3.377630 3.852398 4.936332 4.280317 2.731423 30 H 3.851044 3.381946 4.282601 4.935825 4.672353 26 27 28 29 30 26 H 0.000000 27 H 1.761547 0.000000 28 H 1.767441 1.761321 0.000000 29 H 2.483654 3.178583 3.705648 0.000000 30 H 4.747910 5.128644 5.487190 2.456619 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2329902 0.2002758 0.1908995 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1832426682 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.06D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.22D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000175 0.000073 0.000118 Rot= 1.000000 -0.000023 -0.000014 -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) = -655.457823597 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0043 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 -0.000123916 0.002514043 0.000585660 2 6 -0.000263790 -0.004575891 -0.000072118 3 6 0.001301139 0.003815548 -0.002156243 4 6 -0.000921525 -0.001754808 0.001644583 5 6 0.000001563 0.000000338 0.000000180 6 6 -0.000002716 0.000001223 -0.000000742 7 6 0.000002743 0.000000234 0.000003928 8 6 -0.000001612 0.000001542 -0.000005958 9 1 0.000000445 -0.000000831 0.000001231 10 1 -0.000001363 -0.000000865 -0.000000883 11 6 0.000002441 -0.000011296 -0.000011823 12 8 -0.000003238 0.000006506 0.000005388 13 6 0.000000686 0.000009884 0.000007964 14 1 0.000001245 -0.000001662 -0.000000530 15 1 0.000000595 -0.000002347 -0.000000462 16 1 0.000000683 -0.000002456 -0.000001408 17 1 0.000001485 -0.000001213 -0.000000078 18 1 -0.000000393 -0.000000203 -0.000001424 19 6 0.000009398 -0.000001237 0.000007986 20 6 -0.000014782 0.000000900 -0.000007985 21 6 0.000000359 -0.000001889 0.000004799 22 6 0.000004314 0.000000658 -0.000002130 23 1 0.000000351 0.000001387 0.000001066 24 1 0.000000223 0.000000005 -0.000000913 25 6 0.000018186 0.000003180 0.000007890 26 1 -0.000004062 -0.000000779 -0.000001420 27 1 -0.000003726 -0.000000021 -0.000001682 28 1 -0.000003025 -0.000000942 -0.000001601 29 1 -0.000002150 0.000000788 -0.000002784 30 1 0.000000440 0.000000205 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004575891 RMS 0.000783354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387755 RMS 0.000305016 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 26 out of 31 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= -6.30D-08 DEPred=-5.62D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.68D-03 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00419 0.01338 0.01609 Eigenvalues --- 0.01623 0.01775 0.01787 0.01890 0.02081 Eigenvalues --- 0.02138 0.02155 0.02168 0.02233 0.02320 Eigenvalues --- 0.02420 0.02505 0.02552 0.02624 0.02640 Eigenvalues --- 0.02735 0.03562 0.06484 0.06745 0.06889 Eigenvalues --- 0.07082 0.12242 0.12504 0.12707 0.13313 Eigenvalues --- 0.14274 0.14423 0.14919 0.15096 0.15770 Eigenvalues --- 0.15825 0.15943 0.15990 0.16041 0.16075 Eigenvalues --- 0.17758 0.18831 0.19476 0.20208 0.20734 Eigenvalues --- 0.22119 0.22522 0.22947 0.23164 0.23529 Eigenvalues --- 0.26002 0.27861 0.29772 0.30403 0.31738 Eigenvalues --- 0.31912 0.33069 0.33594 0.34049 0.34218 Eigenvalues --- 0.34513 0.34561 0.34586 0.35204 0.35349 Eigenvalues --- 0.35389 0.35585 0.35709 0.35732 0.35938 Eigenvalues --- 0.35999 0.36393 0.42132 0.42544 0.43005 Eigenvalues --- 0.43774 0.45303 0.46037 0.46306 0.47249 Eigenvalues --- 0.48029 0.50340 0.889731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.56D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41276 0.41229 0.40630 0.40620 0.40583 D62 A39 A38 A49 A51 1 0.40573 -0.00698 0.00691 0.00532 -0.00514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.67564785D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50963 -0.48232 -0.02731 Iteration 1 RMS(Cart)= 0.00020774 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64116 -0.00001 -0.00001 -0.00000 -0.00001 2.64115 R2 2.62582 -0.00000 0.00001 -0.00001 -0.00000 2.62582 R3 2.04852 -0.00000 -0.00001 0.00000 -0.00000 2.04852 R4 2.80538 -0.00000 -0.00006 0.00005 -0.00001 2.80537 R5 2.64147 -0.00001 0.00002 -0.00001 0.00001 2.64148 R6 2.64225 -0.00001 -0.00001 0.00001 -0.00000 2.64225 R7 2.64836 -0.00001 0.00002 -0.00002 -0.00000 2.64836 R8 2.62416 0.00000 0.00001 -0.00000 0.00000 2.62417 R9 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 R10 2.64137 0.00001 0.00002 -0.00002 -0.00000 2.64137 R11 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R12 2.64396 0.00001 -0.00001 0.00001 -0.00000 2.64396 R13 2.82837 0.00000 -0.00004 0.00005 0.00000 2.82837 R14 2.61639 0.00000 0.00000 0.00000 0.00001 2.61640 R15 2.04560 -0.00000 0.00001 -0.00001 -0.00000 2.04560 R16 2.04784 -0.00000 -0.00001 0.00001 -0.00000 2.04783 R17 2.29866 -0.00001 -0.00000 -0.00001 -0.00001 2.29865 R18 2.86538 0.00001 0.00004 -0.00000 0.00004 2.86541 R19 2.06566 -0.00000 0.00001 -0.00001 -0.00000 2.06565 R20 2.05561 0.00000 -0.00000 0.00001 0.00000 2.05562 R21 2.06568 -0.00000 -0.00001 -0.00000 -0.00001 2.06567 R22 2.63766 0.00001 0.00002 -0.00002 0.00000 2.63767 R23 2.05001 0.00000 0.00001 -0.00001 0.00000 2.05001 R24 2.63825 0.00001 0.00001 -0.00000 0.00001 2.63826 R25 2.84893 -0.00001 -0.00006 0.00002 -0.00003 2.84889 R26 2.62526 -0.00000 -0.00001 -0.00000 -0.00001 2.62525 R27 2.05005 0.00000 0.00001 -0.00001 0.00000 2.05006 R28 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R29 2.06266 0.00000 0.00001 0.00000 0.00001 2.06267 R30 2.06864 0.00000 0.00001 -0.00001 0.00000 2.06864 R31 2.06284 0.00000 0.00002 -0.00001 0.00001 2.06285 A1 2.10950 -0.00002 -0.00003 0.00003 -0.00000 2.10950 A2 2.08519 0.00001 0.00004 -0.00004 -0.00000 2.08518 A3 2.08838 0.00001 -0.00001 0.00002 0.00000 2.08838 A4 2.11149 0.00001 0.00012 -0.00007 0.00005 2.11154 A5 2.06000 0.00004 0.00001 -0.00000 0.00000 2.06000 A6 2.11069 -0.00001 -0.00012 0.00007 -0.00005 2.11064 A7 2.10882 -0.00000 0.00001 -0.00004 -0.00002 2.10879 A8 2.10923 0.00000 -0.00004 0.00005 0.00001 2.10924 A9 2.06442 0.00003 0.00003 -0.00002 0.00001 2.06443 A10 2.10939 -0.00002 -0.00003 0.00003 -0.00001 2.10938 A11 2.08353 0.00001 0.00002 -0.00002 -0.00001 2.08352 A12 2.09021 0.00001 0.00002 -0.00000 0.00001 2.09023 A13 2.10630 -0.00000 0.00001 -0.00001 -0.00000 2.10630 A14 2.07541 0.00000 0.00000 0.00001 0.00001 2.07542 A15 2.10143 0.00000 -0.00002 0.00000 -0.00001 2.10141 A16 2.06900 0.00001 0.00001 -0.00001 0.00000 2.06901 A17 2.14251 -0.00000 -0.00001 0.00001 -0.00000 2.14251 A18 2.07167 -0.00000 0.00000 -0.00000 0.00000 2.07167 A19 2.10725 -0.00000 -0.00002 0.00002 0.00000 2.10725 A20 2.06560 0.00000 0.00004 -0.00003 0.00001 2.06562 A21 2.11033 -0.00000 -0.00002 0.00001 -0.00002 2.11032 A22 2.10990 -0.00002 0.00000 -0.00001 -0.00001 2.10989 A23 2.08182 0.00001 0.00003 -0.00001 0.00001 2.08184 A24 2.09133 0.00001 -0.00003 0.00002 -0.00001 2.09132 A25 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A26 2.07641 0.00000 0.00000 0.00000 0.00000 2.07642 A27 2.10045 -0.00000 -0.00001 -0.00001 -0.00002 2.10043 A28 1.93647 -0.00000 -0.00000 0.00000 0.00000 1.93647 A29 1.89708 -0.00000 -0.00007 0.00005 -0.00003 1.89705 A30 1.93654 -0.00000 0.00004 -0.00004 -0.00001 1.93654 A31 1.90945 0.00000 -0.00000 0.00000 -0.00000 1.90944 A32 1.87466 0.00000 0.00003 0.00000 0.00003 1.87469 A33 1.90940 0.00000 0.00002 -0.00001 0.00001 1.90941 A34 2.11573 -0.00000 0.00003 -0.00002 0.00001 2.11575 A35 2.08200 0.00000 0.00002 0.00000 0.00003 2.08203 A36 2.08539 -0.00000 -0.00005 0.00002 -0.00004 2.08535 A37 2.05567 0.00000 -0.00002 0.00000 -0.00002 2.05565 A38 2.11409 -0.00000 0.00004 -0.00001 0.00003 2.11412 A39 2.11331 -0.00000 -0.00002 0.00001 -0.00001 2.11330 A40 2.11619 0.00000 -0.00000 0.00001 0.00001 2.11620 A41 2.08525 0.00000 0.00002 -0.00002 -0.00000 2.08524 A42 2.08175 -0.00000 -0.00001 0.00001 -0.00001 2.08174 A43 2.10907 -0.00002 0.00001 -0.00002 -0.00000 2.10906 A44 2.08547 0.00001 -0.00002 0.00002 -0.00001 2.08546 A45 2.08855 0.00001 0.00001 0.00000 0.00001 2.08856 A46 1.94432 0.00000 0.00001 0.00002 0.00002 1.94435 A47 1.93748 0.00000 0.00004 0.00001 0.00005 1.93752 A48 1.94455 0.00000 0.00003 -0.00002 0.00001 1.94457 A49 1.87392 -0.00000 -0.00003 0.00001 -0.00002 1.87390 A50 1.88692 -0.00000 -0.00003 -0.00001 -0.00004 1.88688 A51 1.87345 -0.00000 -0.00003 -0.00000 -0.00003 1.87342 D1 -3.11092 -0.00048 -0.00012 0.00013 0.00001 -3.11092 D2 -0.01729 0.00042 -0.00001 0.00005 0.00004 -0.01725 D3 0.01390 -0.00054 -0.00003 0.00001 -0.00002 0.01389 D4 3.10754 0.00036 0.00008 -0.00007 0.00002 3.10755 D5 0.00123 -0.00018 -0.00001 0.00000 -0.00001 0.00122 D6 3.13142 -0.00012 0.00009 -0.00010 -0.00001 3.13141 D7 -3.12356 -0.00012 -0.00011 0.00012 0.00001 -3.12355 D8 0.00662 -0.00006 -0.00000 0.00001 0.00001 0.00664 D9 -1.04720 0.00239 0.00000 0.00000 0.00000 -1.04720 D10 2.13581 0.00146 0.00003 0.00006 0.00009 2.13591 D11 2.14375 0.00146 -0.00012 0.00009 -0.00003 2.14372 D12 -0.95642 0.00053 -0.00009 0.00014 0.00006 -0.95637 D13 0.02251 -0.00042 -0.00001 -0.00004 -0.00004 0.02246 D14 -3.13413 -0.00036 -0.00000 -0.00006 -0.00006 -3.13419 D15 3.11616 0.00048 0.00011 -0.00012 -0.00001 3.11615 D16 -0.04047 0.00054 0.00012 -0.00014 -0.00002 -0.04049 D17 -3.11733 -0.00048 0.00000 0.00009 0.00009 -3.11724 D18 0.01308 -0.00054 0.00009 -0.00003 0.00007 0.01314 D19 -0.01611 0.00042 -0.00003 0.00003 -0.00000 -0.01611 D20 3.11429 0.00036 0.00006 -0.00008 -0.00002 3.11427 D21 3.11804 0.00048 -0.00005 -0.00003 -0.00008 3.11797 D22 -0.04161 0.00054 -0.00002 -0.00009 -0.00010 -0.04172 D23 0.01684 -0.00042 -0.00001 0.00003 0.00001 0.01685 D24 3.14037 -0.00036 0.00002 -0.00003 -0.00001 3.14035 D25 0.00690 -0.00018 0.00005 -0.00005 0.00000 0.00690 D26 3.13775 -0.00012 0.00007 -0.00007 0.00000 3.13775 D27 -3.12346 -0.00012 -0.00005 0.00007 0.00002 -3.12344 D28 0.00739 -0.00006 -0.00002 0.00004 0.00002 0.00741 D29 0.00199 -0.00007 -0.00001 0.00000 -0.00001 0.00197 D30 3.14104 0.00001 -0.00004 0.00003 -0.00002 3.14102 D31 -3.12870 -0.00013 -0.00004 0.00003 -0.00001 -3.12871 D32 0.01035 -0.00005 -0.00007 0.00006 -0.00002 0.01034 D33 -0.00127 0.00007 -0.00003 0.00006 0.00002 -0.00124 D34 -3.13922 0.00013 -0.00005 0.00006 0.00001 -3.13921 D35 -3.14043 -0.00001 -0.00000 0.00003 0.00003 -3.14040 D36 0.00481 0.00005 -0.00002 0.00003 0.00001 0.00482 D37 3.14049 -0.00004 0.00005 0.00000 0.00005 3.14054 D38 -0.00095 -0.00004 0.00006 -0.00001 0.00005 -0.00090 D39 -0.00364 0.00004 0.00002 0.00003 0.00005 -0.00359 D40 3.13810 0.00004 0.00003 0.00002 0.00004 3.13815 D41 -0.00834 0.00018 0.00005 -0.00007 -0.00002 -0.00836 D42 -3.13177 0.00012 0.00002 -0.00002 0.00000 -3.13177 D43 3.12952 0.00012 0.00007 -0.00007 -0.00001 3.12952 D44 0.00609 0.00006 0.00004 -0.00002 0.00002 0.00611 D45 1.04210 0.00000 0.00009 -0.00014 -0.00005 1.04205 D46 -3.14078 -0.00000 0.00004 -0.00010 -0.00007 -3.14084 D47 -1.04048 -0.00000 0.00003 -0.00011 -0.00008 -1.04056 D48 -2.09934 0.00000 0.00010 -0.00015 -0.00005 -2.09939 D49 0.00097 -0.00000 0.00005 -0.00012 -0.00007 0.00090 D50 2.10127 -0.00000 0.00005 -0.00013 -0.00008 2.10119 D51 0.00980 -0.00007 0.00005 -0.00007 -0.00002 0.00979 D52 -3.11573 0.00000 0.00001 -0.00003 -0.00003 -3.11575 D53 -3.12037 -0.00013 -0.00006 0.00004 -0.00001 -3.12038 D54 0.03729 -0.00006 -0.00010 0.00008 -0.00002 0.03727 D55 -0.00455 0.00007 -0.00007 0.00008 0.00001 -0.00454 D56 3.13551 0.00013 -0.00008 0.00009 0.00002 3.13552 D57 3.12099 -0.00000 -0.00002 0.00004 0.00002 3.12101 D58 -0.02214 0.00006 -0.00003 0.00006 0.00003 -0.02212 D59 -0.50746 -0.00004 0.00037 0.00028 0.00065 -0.50681 D60 1.57997 -0.00004 0.00037 0.00031 0.00068 1.58065 D61 -2.61621 -0.00004 0.00038 0.00030 0.00068 -2.61554 D62 2.65072 0.00004 0.00033 0.00031 0.00064 2.65137 D63 -1.54502 0.00004 0.00032 0.00035 0.00067 -1.54436 D64 0.54197 0.00004 0.00033 0.00033 0.00067 0.54264 D65 -0.01184 0.00018 0.00005 -0.00002 0.00002 -0.01182 D66 -3.13837 0.00012 0.00004 -0.00001 0.00004 -3.13833 D67 3.13129 0.00012 0.00006 -0.00004 0.00001 3.13130 D68 0.00476 0.00006 0.00006 -0.00003 0.00003 0.00479 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001336 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-6.576888D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3976 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4845 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3978 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3982 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4015 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3886 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3991 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4967 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3845 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2164 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5163 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3958 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3961 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5076 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3892 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.084 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0915 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.8656 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.4724 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.6552 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9793 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.0291 -DE/DX = 0.0 ! ! A6 A(3,2,22) 120.9335 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8262 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.8502 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.2824 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8591 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3775 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.7603 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6821 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.9121 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4029 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.5451 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.757 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.6977 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7363 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3503 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9131 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8882 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2796 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.8241 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6836 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9698 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3467 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9517 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6947 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9558 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4032 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4104 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.4006 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2227 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.29 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4841 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7811 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1286 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.0837 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2486 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4759 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2754 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.8406 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.4888 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.665 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4015 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0092 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4146 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3679 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1125 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3409 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -178.2429 -DE/DX = -0.0005 ! ! D2 D(19,1,2,22) -0.9907 -DE/DX = 0.0004 ! ! D3 D(30,1,2,3) 0.7965 -DE/DX = -0.0005 ! ! D4 D(30,1,2,22) 178.0487 -DE/DX = 0.0004 ! ! D5 D(2,1,19,20) 0.0706 -DE/DX = -0.0002 ! ! D6 D(2,1,19,29) 179.4172 -DE/DX = -0.0001 ! ! D7 D(30,1,19,20) -178.9671 -DE/DX = -0.0001 ! ! D8 D(30,1,19,29) 0.3796 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -59.9999 -DE/DX = 0.0024 ! ! D10 D(1,2,3,8) 122.3731 -DE/DX = 0.0015 ! ! D11 D(22,2,3,4) 122.8278 -DE/DX = 0.0015 ! ! D12 D(22,2,3,8) -54.7991 -DE/DX = 0.0005 ! ! D13 D(1,2,22,21) 1.2895 -DE/DX = -0.0004 ! ! D14 D(1,2,22,23) -179.5723 -DE/DX = -0.0004 ! ! D15 D(3,2,22,21) 178.5431 -DE/DX = 0.0005 ! ! D16 D(3,2,22,23) -2.3188 -DE/DX = 0.0005 ! ! D17 D(2,3,4,5) -178.6096 -DE/DX = -0.0005 ! ! D18 D(2,3,4,18) 0.7492 -DE/DX = -0.0005 ! ! D19 D(8,3,4,5) -0.923 -DE/DX = 0.0004 ! ! D20 D(8,3,4,18) 178.4357 -DE/DX = 0.0004 ! ! D21 D(2,3,8,7) 178.6507 -DE/DX = 0.0005 ! ! D22 D(2,3,8,9) -2.3842 -DE/DX = 0.0005 ! ! D23 D(4,3,8,7) 0.9647 -DE/DX = -0.0004 ! ! D24 D(4,3,8,9) 179.9298 -DE/DX = -0.0004 ! ! D25 D(3,4,5,6) 0.3953 -DE/DX = -0.0002 ! ! D26 D(3,4,5,17) 179.7798 -DE/DX = -0.0001 ! ! D27 D(18,4,5,6) -178.961 -DE/DX = -0.0001 ! ! D28 D(18,4,5,17) 0.4234 -DE/DX = -0.0001 ! ! D29 D(4,5,6,7) 0.1138 -DE/DX = -0.0001 ! ! D30 D(4,5,6,11) 179.9684 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.2614 -DE/DX = -0.0001 ! ! D32 D(17,5,6,11) 0.5932 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0726 -DE/DX = 0.0001 ! ! D34 D(5,6,7,10) -179.8641 -DE/DX = 0.0001 ! ! D35 D(11,6,7,8) -179.9332 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.2753 -DE/DX = 0.0001 ! ! D37 D(5,6,11,12) 179.937 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0542 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.2087 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.8002 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.4776 -DE/DX = 0.0002 ! ! D42 D(6,7,8,9) -179.4372 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) 179.3085 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) 0.3489 -DE/DX = 0.0001 ! ! D45 D(6,11,13,14) 59.708 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9532 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.615 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.2832 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0556 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3938 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.5616 -DE/DX = -0.0001 ! ! D52 D(1,19,20,25) -178.518 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -178.7838 -DE/DX = -0.0001 ! ! D54 D(29,19,20,25) 2.1366 -DE/DX = -0.0001 ! ! D55 D(19,20,21,22) -0.2606 -DE/DX = 0.0001 ! ! D56 D(19,20,21,24) 179.6513 -DE/DX = 0.0001 ! ! D57 D(25,20,21,22) 178.8195 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.2687 -DE/DX = 0.0001 ! ! D59 D(19,20,25,26) -29.0755 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 90.5259 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -149.898 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 151.8753 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -88.5233 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 31.0528 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.6785 -DE/DX = 0.0002 ! ! D66 D(20,21,22,23) -179.8152 -DE/DX = 0.0001 ! ! D67 D(24,21,22,2) 179.4095 -DE/DX = 0.0001 ! ! D68 D(24,21,22,23) 0.2728 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03338555 RMS(Int)= 0.01316582 Iteration 2 RMS(Cart)= 0.00156754 RMS(Int)= 0.01315173 Iteration 3 RMS(Cart)= 0.00001810 RMS(Int)= 0.01315173 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.01315173 Iteration 1 RMS(Cart)= 0.02042080 RMS(Int)= 0.00778023 Iteration 2 RMS(Cart)= 0.01200027 RMS(Int)= 0.00866793 Iteration 3 RMS(Cart)= 0.00707087 RMS(Int)= 0.00987657 Iteration 4 RMS(Cart)= 0.00417294 RMS(Int)= 0.01075314 Iteration 5 RMS(Cart)= 0.00246497 RMS(Int)= 0.01131442 Iteration 6 RMS(Cart)= 0.00145686 RMS(Int)= 0.01165907 Iteration 7 RMS(Cart)= 0.00086132 RMS(Int)= 0.01186693 Iteration 8 RMS(Cart)= 0.00050932 RMS(Int)= 0.01199121 Iteration 9 RMS(Cart)= 0.00030121 RMS(Int)= 0.01206517 Iteration 10 RMS(Cart)= 0.00017815 RMS(Int)= 0.01210906 Iteration 11 RMS(Cart)= 0.00010537 RMS(Int)= 0.01213508 Iteration 12 RMS(Cart)= 0.00006232 RMS(Int)= 0.01215049 Iteration 13 RMS(Cart)= 0.00003686 RMS(Int)= 0.01215961 Iteration 14 RMS(Cart)= 0.00002180 RMS(Int)= 0.01216501 Iteration 15 RMS(Cart)= 0.00001290 RMS(Int)= 0.01216820 Iteration 16 RMS(Cart)= 0.00000763 RMS(Int)= 0.01217009 Iteration 17 RMS(Cart)= 0.00000451 RMS(Int)= 0.01217120 Iteration 18 RMS(Cart)= 0.00000267 RMS(Int)= 0.01217187 Iteration 19 RMS(Cart)= 0.00000158 RMS(Int)= 0.01217226 Iteration 20 RMS(Cart)= 0.00000093 RMS(Int)= 0.01217249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083161 -0.195831 2.017949 2 6 0 0.077926 -0.078216 1.248148 3 6 0 1.420772 -0.119976 1.879889 4 6 0 1.705399 0.653767 3.009544 5 6 0 2.954515 0.599263 3.613803 6 6 0 3.953784 -0.239420 3.111588 7 6 0 3.665841 -1.025984 1.990709 8 6 0 2.420402 -0.970515 1.388404 9 1 0 2.207244 -1.600179 0.532486 10 1 0 4.437760 -1.683951 1.612341 11 6 0 5.315231 -0.334891 3.726017 12 8 0 6.155360 -1.081483 3.260510 13 6 0 5.633863 0.514683 4.941112 14 1 0 4.957223 0.283506 5.768108 15 1 0 6.658833 0.315839 5.246392 16 1 0 5.522328 1.578387 4.714704 17 1 0 3.145016 1.221824 4.478873 18 1 0 0.943909 1.314635 3.406995 19 6 0 -2.339054 -0.142470 1.425685 20 6 0 -2.482676 0.046916 0.049971 21 6 0 -1.321264 0.176674 -0.714400 22 6 0 -0.062889 0.117983 -0.128725 23 1 0 0.821584 0.234758 -0.744679 24 1 0 -1.401229 0.329570 -1.785585 25 6 0 -3.846687 0.137660 -0.585698 26 1 0 -4.586244 -0.438268 -0.025914 27 1 0 -4.196278 1.174710 -0.618151 28 1 0 -3.833484 -0.233712 -1.612378 29 1 0 -3.223056 -0.256065 2.044630 30 1 0 -1.000660 -0.350896 3.087919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398052 0.000000 3 C 2.508883 1.484613 0.000000 4 C 3.079146 2.507386 1.398503 0.000000 5 C 4.413814 3.785508 2.424073 1.388665 0.000000 6 C 5.154489 4.303566 2.819131 2.421452 1.397908 7 C 4.821091 3.784548 2.423524 2.775414 2.404547 8 C 3.642995 2.510591 1.401512 2.403667 2.775226 9 H 3.873700 2.713400 2.150589 3.386434 3.858817 10 H 5.732328 4.660384 3.408785 3.857836 3.379191 11 C 6.623915 5.799577 4.315228 3.810730 2.541302 12 O 7.397602 6.480073 5.024633 4.782910 3.632510 13 C 7.359899 6.697608 5.246334 4.379855 2.991289 14 H 7.125986 6.660962 5.271387 4.280318 2.958305 15 H 8.403756 7.710355 6.241840 5.445566 4.058035 16 H 7.352062 6.663547 5.267198 4.281523 2.960461 17 H 5.093464 4.640553 3.395315 2.134037 1.082690 18 H 2.884435 2.711196 2.148850 1.083781 2.144076 19 C 1.389566 2.424343 3.787228 4.415903 5.775803 20 C 2.427037 2.829835 4.314320 5.164041 6.524495 21 C 2.767885 2.423694 3.786436 4.822455 6.098706 22 C 2.397424 1.397891 2.508466 3.641790 4.831446 23 H 3.383130 2.149962 2.715367 3.879547 4.866068 24 H 3.852803 3.399665 4.647740 5.722719 6.942524 25 C 3.811466 4.337301 5.821651 6.634591 8.006575 26 H 4.062973 4.848438 6.310122 7.070454 8.437243 27 H 4.303360 4.829256 6.282329 6.947039 8.329131 28 H 4.554667 4.848289 6.309997 7.268356 8.607191 29 H 2.140909 3.400367 4.648742 5.103776 6.430885 30 H 1.084291 2.149991 2.715878 2.887602 4.101557 6 7 8 9 10 6 C 0.000000 7 C 1.399273 0.000000 8 C 2.419736 1.384545 0.000000 9 H 3.399093 2.140939 1.083748 0.000000 10 H 2.137439 1.082562 2.151481 2.479578 0.000000 11 C 1.496722 2.491865 3.774717 4.632405 2.656604 12 O 2.361818 2.795206 4.179354 4.826881 2.455520 13 C 2.595861 3.866735 5.015364 5.970791 4.164778 14 H 2.887462 4.201329 5.214386 6.206640 4.627216 15 H 3.490414 4.621467 5.873931 6.760819 4.705173 16 H 2.886993 4.201124 5.213742 6.211603 4.630744 17 H 2.158426 3.393355 3.857773 4.941365 4.281555 18 H 3.400249 3.859181 3.387720 4.284268 4.941588 19 C 6.515480 6.095787 4.831094 4.857112 6.952424 20 C 7.133268 6.536195 5.183315 4.994106 7.302694 21 C 6.529736 5.799589 4.442736 4.142741 6.483981 22 C 5.173106 4.438929 3.106967 2.922804 5.151127 23 H 4.990623 4.142658 2.925568 2.630246 4.723739 24 H 7.278889 6.463214 5.135104 4.703027 7.049394 25 C 8.640571 8.026832 6.663448 6.396913 8.762517 26 H 9.100305 8.515228 7.167753 6.914718 9.255715 27 H 9.073821 8.571005 7.239386 7.073123 9.364488 28 H 9.108097 8.357620 6.975576 6.554240 8.995303 29 H 7.255737 6.931998 5.726229 5.794944 7.804732 30 H 4.955755 4.841059 3.869877 4.287376 5.790577 11 12 13 14 15 11 C 0.000000 12 O 1.216516 0.000000 13 C 1.516496 2.375738 0.000000 14 H 2.163497 3.096252 1.093255 0.000000 15 H 2.130787 2.479863 1.087795 1.780087 0.000000 16 H 2.163567 3.096824 1.093236 1.762305 1.779990 17 H 2.774885 3.981431 2.628321 2.413847 3.709016 18 H 4.683072 5.737774 4.998910 4.769147 6.086159 19 C 7.994788 8.740903 8.738277 8.501396 9.786206 20 C 8.629395 9.284208 9.487902 9.386435 10.518665 21 C 8.001380 8.560536 8.970667 9.025171 9.961544 22 C 6.632368 7.182774 7.636334 7.746066 8.608866 23 H 6.364314 6.798764 7.454167 7.715068 8.364985 24 H 8.713788 9.195443 9.735258 9.873718 10.696424 25 C 10.136811 10.785201 10.980374 10.858220 12.017112 26 H 10.588999 11.251505 11.403073 11.187914 12.442575 27 H 10.565013 11.282323 11.312503 11.196657 12.367860 28 H 10.592813 11.146333 11.538587 11.489804 12.547248 29 H 8.702622 9.492859 9.350331 9.004021 10.403369 30 H 6.348063 7.195288 6.942654 6.563706 7.985698 16 17 18 19 20 16 H 0.000000 17 H 2.415443 0.000000 18 H 4.768814 2.449981 0.000000 19 C 8.693694 6.423261 4.102023 0.000000 20 C 9.390699 7.257169 4.961674 1.396096 0.000000 21 C 8.847300 6.928931 4.838581 2.391174 1.396416 22 C 7.535664 5.721807 3.866126 2.768565 2.427417 23 H 7.328519 5.801563 4.291561 3.852585 3.403658 24 H 9.578567 7.791528 5.782121 3.378549 2.149113 25 C 10.860405 8.701104 6.346391 2.529248 1.507592 26 H 11.345642 9.100627 6.740930 2.691561 2.160130 27 H 11.092953 8.937364 6.530154 3.059659 2.157484 28 H 11.438832 9.376640 7.100350 3.386956 2.160286 29 H 9.326106 6.975819 4.656902 1.085107 2.149099 30 H 6.994136 4.647024 2.580146 2.144239 3.403492 21 22 23 24 25 21 C 0.000000 22 C 1.389234 0.000000 23 H 2.143849 1.084125 0.000000 24 H 1.084993 2.140353 2.456293 0.000000 25 C 2.529001 3.811344 4.671986 2.730718 0.000000 26 H 3.392972 4.558589 5.496744 3.718916 1.091786 27 H 3.044838 4.294312 5.106707 3.144751 1.094869 28 H 2.699264 4.067223 4.758363 2.502628 1.091862 29 H 3.378805 3.853575 4.937637 4.281655 2.731769 30 H 3.852109 3.383203 4.283966 4.937057 4.672689 26 27 28 29 30 26 H 0.000000 27 H 1.761964 0.000000 28 H 1.767868 1.761749 0.000000 29 H 2.485686 3.175639 3.707672 0.000000 30 H 4.749738 5.125856 5.489209 2.456927 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2305899 0.2011160 0.1901339 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.3329344548 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.25D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 8.40D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.008633 0.007122 -0.014473 Rot= 0.999997 -0.001264 -0.000339 -0.001933 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) = -655.458490282 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0043 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 -0.000438588 0.000250575 -0.000190873 2 6 0.001702677 0.003942544 0.000853992 3 6 -0.002799264 -0.003430579 0.001626940 4 6 0.000361203 0.000012463 0.000334505 5 6 -0.000393556 0.000071346 -0.000185723 6 6 0.000245286 -0.000073357 0.000133343 7 6 -0.000171889 0.000039535 -0.000233892 8 6 0.001331233 0.001767739 -0.001369020 9 1 0.000123648 0.000014545 0.000079323 10 1 -0.000063967 -0.000035272 0.000096803 11 6 -0.000124082 -0.000026121 -0.000088857 12 8 -0.000019023 0.000080713 0.000066872 13 6 -0.000055391 0.000014406 -0.000005560 14 1 0.000077004 0.000015705 -0.000071609 15 1 -0.000008351 -0.000004855 0.000007739 16 1 -0.000001964 -0.000085229 0.000003643 17 1 -0.000024692 -0.000120728 -0.000068484 18 1 0.000416200 0.000204460 -0.000204968 19 6 0.000324828 -0.000020969 0.000229374 20 6 0.000070423 0.000095568 -0.000092050 21 6 0.000100889 -0.000106744 0.000017586 22 6 -0.000409937 -0.002352308 -0.000574841 23 1 -0.000189688 -0.000007486 0.000031403 24 1 -0.000047375 0.000075055 0.000126174 25 6 -0.000099338 -0.000062638 -0.000057058 26 1 0.000125639 0.000097115 -0.000108263 27 1 0.000020413 -0.000107173 -0.000006792 28 1 -0.000025768 0.000060095 0.000168490 29 1 0.000140535 0.000053295 -0.000151477 30 1 -0.000167107 -0.000361699 -0.000366720 ------------------------------------------------------------------- Cartesian Forces: Max 0.003942544 RMS 0.000790194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001953600 RMS 0.000300968 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 27 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00005 0.00136 0.00419 0.01340 0.01609 Eigenvalues --- 0.01623 0.01775 0.01787 0.01891 0.02081 Eigenvalues --- 0.02138 0.02156 0.02168 0.02233 0.02319 Eigenvalues --- 0.02421 0.02505 0.02551 0.02624 0.02640 Eigenvalues --- 0.02735 0.03562 0.06484 0.06745 0.06890 Eigenvalues --- 0.07081 0.12240 0.12508 0.12708 0.13317 Eigenvalues --- 0.14275 0.14422 0.14920 0.15092 0.15772 Eigenvalues --- 0.15826 0.15943 0.15991 0.16043 0.16075 Eigenvalues --- 0.17744 0.18861 0.19466 0.20209 0.20733 Eigenvalues --- 0.22118 0.22523 0.22950 0.23163 0.23531 Eigenvalues --- 0.26003 0.27861 0.29775 0.30404 0.31738 Eigenvalues --- 0.31912 0.33067 0.33593 0.34049 0.34218 Eigenvalues --- 0.34513 0.34561 0.34586 0.35204 0.35349 Eigenvalues --- 0.35389 0.35585 0.35709 0.35732 0.35938 Eigenvalues --- 0.35999 0.36390 0.42132 0.42548 0.43007 Eigenvalues --- 0.43749 0.45303 0.46037 0.46306 0.47247 Eigenvalues --- 0.48029 0.50334 0.889731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.77732035D-04 EMin= 4.56078500D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04414547 RMS(Int)= 0.00058054 Iteration 2 RMS(Cart)= 0.00170151 RMS(Int)= 0.00012423 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00012422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012422 Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000879 Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000957 Iteration 5 RMS(Cart)= 0.00000218 RMS(Int)= 0.00001006 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001037 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64194 0.00007 0.00000 0.00115 0.00120 2.64313 R2 2.62590 -0.00037 0.00000 -0.00139 -0.00139 2.62451 R3 2.04901 -0.00032 0.00000 -0.00079 -0.00079 2.04822 R4 2.80551 -0.00091 0.00000 -0.00614 -0.00614 2.79937 R5 2.64163 0.00034 0.00000 0.00190 0.00195 2.64359 R6 2.64279 0.00022 0.00000 0.00143 0.00148 2.64427 R7 2.64847 0.00041 0.00000 0.00181 0.00186 2.65034 R8 2.62420 -0.00034 0.00000 -0.00123 -0.00123 2.62297 R9 2.04805 -0.00024 0.00000 -0.00056 -0.00056 2.04749 R10 2.64166 -0.00002 0.00000 0.00000 -0.00006 2.64161 R11 2.04599 -0.00013 0.00000 -0.00029 -0.00029 2.04570 R12 2.64424 -0.00014 0.00000 0.00009 0.00004 2.64428 R13 2.82839 -0.00016 0.00000 -0.00091 -0.00091 2.82749 R14 2.61641 -0.00029 0.00000 -0.00109 -0.00109 2.61532 R15 2.04575 -0.00006 0.00000 -0.00021 -0.00021 2.04553 R16 2.04799 -0.00010 0.00000 -0.00031 -0.00031 2.04768 R17 2.29888 -0.00009 0.00000 -0.00001 -0.00001 2.29888 R18 2.86576 -0.00008 0.00000 -0.00007 -0.00007 2.86569 R19 2.06595 -0.00011 0.00000 -0.00036 -0.00036 2.06560 R20 2.05564 -0.00000 0.00000 0.00005 0.00005 2.05569 R21 2.06592 -0.00008 0.00000 -0.00029 -0.00029 2.06563 R22 2.63824 -0.00012 0.00000 -0.00018 -0.00024 2.63800 R23 2.05056 -0.00021 0.00000 -0.00055 -0.00055 2.05001 R24 2.63884 -0.00035 0.00000 -0.00017 -0.00022 2.63862 R25 2.84894 -0.00002 0.00000 -0.00083 -0.00083 2.84811 R26 2.62527 -0.00024 0.00000 -0.00132 -0.00132 2.62395 R27 2.05034 -0.00011 0.00000 -0.00031 -0.00031 2.05003 R28 2.04870 -0.00017 0.00000 -0.00048 -0.00048 2.04822 R29 2.06318 -0.00019 0.00000 -0.00043 -0.00043 2.06274 R30 2.06900 -0.00011 0.00000 -0.00030 -0.00030 2.06870 R31 2.06332 -0.00018 0.00000 -0.00047 -0.00047 2.06285 A1 2.10911 0.00016 0.00000 0.00166 0.00174 2.11086 A2 2.08540 0.00007 0.00000 0.00058 0.00053 2.08593 A3 2.08846 -0.00023 0.00000 -0.00232 -0.00236 2.08610 A4 2.11125 0.00052 0.00000 0.00359 0.00295 2.11420 A5 2.06065 -0.00051 0.00000 -0.00299 -0.00341 2.05723 A6 2.11086 0.00001 0.00000 0.00111 0.00047 2.11133 A7 2.10860 0.00048 0.00000 0.00360 0.00291 2.11151 A8 2.10946 -0.00004 0.00000 0.00116 0.00047 2.10993 A9 2.06447 -0.00041 0.00000 -0.00257 -0.00302 2.06145 A10 2.10929 0.00009 0.00000 0.00136 0.00145 2.11074 A11 2.08357 0.00014 0.00000 0.00086 0.00081 2.08438 A12 2.09021 -0.00023 0.00000 -0.00228 -0.00233 2.08789 A13 2.10623 0.00019 0.00000 0.00089 0.00086 2.10710 A14 2.07530 -0.00008 0.00000 -0.00027 -0.00026 2.07504 A15 2.10163 -0.00011 0.00000 -0.00065 -0.00064 2.10099 A16 2.06910 -0.00010 0.00000 -0.00120 -0.00128 2.06782 A17 2.14244 0.00006 0.00000 0.00043 0.00047 2.14290 A18 2.07164 0.00004 0.00000 0.00078 0.00082 2.07246 A19 2.10721 0.00001 0.00000 0.00064 0.00062 2.10783 A20 2.06564 -0.00002 0.00000 -0.00009 -0.00008 2.06556 A21 2.11030 0.00001 0.00000 -0.00053 -0.00052 2.10978 A22 2.10988 0.00023 0.00000 0.00143 0.00151 2.11139 A23 2.08205 0.00000 0.00000 0.00043 0.00037 2.08241 A24 2.09118 -0.00023 0.00000 -0.00199 -0.00205 2.08913 A25 2.10627 0.00006 0.00000 0.00056 0.00056 2.10683 A26 2.07637 0.00000 0.00000 -0.00004 -0.00004 2.07633 A27 2.10055 -0.00007 0.00000 -0.00052 -0.00052 2.10002 A28 1.93650 0.00001 0.00000 -0.00004 -0.00004 1.93646 A29 1.89698 0.00001 0.00000 0.00006 0.00006 1.89705 A30 1.93661 -0.00002 0.00000 -0.00018 -0.00018 1.93643 A31 1.90947 -0.00001 0.00000 -0.00009 -0.00009 1.90937 A32 1.87471 0.00001 0.00000 0.00020 0.00020 1.87491 A33 1.90933 0.00001 0.00000 0.00005 0.00005 1.90938 A34 2.11553 0.00018 0.00000 0.00062 0.00059 2.11612 A35 2.08192 -0.00004 0.00000 0.00006 0.00006 2.08199 A36 2.08572 -0.00014 0.00000 -0.00070 -0.00070 2.08502 A37 2.05605 -0.00010 0.00000 -0.00087 -0.00095 2.05510 A38 2.11383 0.00005 0.00000 0.00058 0.00061 2.11444 A39 2.11309 0.00005 0.00000 0.00039 0.00042 2.11352 A40 2.11610 -0.00001 0.00000 0.00027 0.00025 2.11635 A41 2.08542 -0.00005 0.00000 -0.00028 -0.00027 2.08515 A42 2.08166 0.00006 0.00000 0.00002 0.00002 2.08168 A43 2.10879 0.00028 0.00000 0.00175 0.00182 2.11061 A44 2.08581 -0.00006 0.00000 -0.00004 -0.00010 2.08571 A45 2.08854 -0.00023 0.00000 -0.00180 -0.00186 2.08668 A46 1.94435 0.00000 0.00000 0.00036 0.00036 1.94471 A47 1.93735 0.00002 0.00000 0.00017 0.00017 1.93752 A48 1.94449 0.00003 0.00000 0.00017 0.00017 1.94466 A49 1.87398 -0.00001 0.00000 -0.00031 -0.00031 1.87367 A50 1.88692 -0.00002 0.00000 -0.00015 -0.00015 1.88677 A51 1.87356 -0.00002 0.00000 -0.00028 -0.00028 1.87328 D1 3.12983 0.00034 0.00000 0.03254 0.03253 -3.12083 D2 0.01941 -0.00046 0.00000 -0.02972 -0.02967 -0.01025 D3 -0.03373 0.00025 0.00000 0.02837 0.02835 -0.00538 D4 3.13905 -0.00054 0.00000 -0.03389 -0.03384 3.10520 D5 -0.01456 0.00017 0.00000 0.01268 0.01270 -0.00186 D6 3.12075 0.00011 0.00000 0.00643 0.00644 3.12719 D7 -3.13415 0.00025 0.00000 0.01682 0.01684 -3.11732 D8 0.00116 0.00019 0.00000 0.01058 0.01058 0.01174 D9 -0.83776 0.00021 0.00000 0.00000 0.00000 -0.83776 D10 2.26419 0.00114 0.00000 0.06608 0.06614 2.33034 D11 2.27175 0.00102 0.00000 0.06399 0.06405 2.33580 D12 -0.90948 0.00195 0.00000 0.13006 0.13020 -0.77928 D13 -0.01420 0.00047 0.00000 0.03004 0.02997 0.01578 D14 3.11751 0.00034 0.00000 0.01888 0.01880 3.13631 D15 -3.12461 -0.00034 0.00000 -0.03226 -0.03216 3.12641 D16 0.00709 -0.00047 0.00000 -0.04342 -0.04333 -0.03624 D17 3.12353 0.00042 0.00000 0.03416 0.03415 -3.12551 D18 -0.03436 0.00033 0.00000 0.02990 0.02988 -0.00448 D19 0.02057 -0.00050 0.00000 -0.03033 -0.03027 -0.00970 D20 -3.13731 -0.00059 0.00000 -0.03459 -0.03454 3.11133 D21 -3.12291 -0.00041 0.00000 -0.03387 -0.03377 3.12650 D22 0.00577 -0.00055 0.00000 -0.04493 -0.04485 -0.03908 D23 -0.01997 0.00052 0.00000 0.03071 0.03065 0.01067 D24 3.10870 0.00039 0.00000 0.01965 0.01957 3.12828 D25 -0.00863 0.00019 0.00000 0.01268 0.01270 0.00407 D26 3.12723 0.00013 0.00000 0.00686 0.00686 3.13409 D27 -3.13386 0.00027 0.00000 0.01693 0.01695 -3.11692 D28 0.00200 0.00021 0.00000 0.01111 0.01111 0.01311 D29 -0.00437 0.00012 0.00000 0.00525 0.00524 0.00087 D30 -3.14134 0.00000 0.00000 -0.00051 -0.00051 3.14134 D31 -3.14015 0.00018 0.00000 0.01116 0.01116 -3.12898 D32 0.00608 0.00006 0.00000 0.00540 0.00541 0.01148 D33 0.00499 -0.00010 0.00000 -0.00488 -0.00489 0.00010 D34 -3.12778 -0.00011 0.00000 -0.00753 -0.00753 -3.13531 D35 -3.14104 0.00001 0.00000 0.00064 0.00063 -3.14041 D36 0.00938 -0.00000 0.00000 -0.00201 -0.00201 0.00737 D37 3.13695 0.00007 0.00000 0.00210 0.00211 3.13906 D38 -0.00449 0.00005 0.00000 0.00201 0.00201 -0.00247 D39 -0.00000 -0.00005 0.00000 -0.00366 -0.00366 -0.00366 D40 -3.14144 -0.00006 0.00000 -0.00375 -0.00375 3.13799 D41 0.00738 -0.00022 0.00000 -0.01340 -0.01340 -0.00601 D42 -3.12122 -0.00009 0.00000 -0.00231 -0.00230 -3.12352 D43 3.13992 -0.00021 0.00000 -0.01068 -0.01068 3.12923 D44 0.01131 -0.00008 0.00000 0.00041 0.00041 0.01172 D45 1.04206 0.00001 0.00000 -0.00007 -0.00007 1.04199 D46 -3.14084 0.00001 0.00000 -0.00016 -0.00016 -3.14100 D47 -1.04065 0.00001 0.00000 -0.00017 -0.00017 -1.04082 D48 -2.09938 -0.00000 0.00000 -0.00016 -0.00016 -2.09954 D49 0.00090 -0.00001 0.00000 -0.00025 -0.00025 0.00065 D50 2.10110 -0.00000 0.00000 -0.00027 -0.00026 2.10083 D51 0.00381 0.00011 0.00000 0.00470 0.00470 0.00851 D52 -3.11562 0.00002 0.00000 -0.00014 -0.00014 -3.11576 D53 -3.13149 0.00017 0.00000 0.01095 0.01096 -3.12053 D54 0.03227 0.00008 0.00000 0.00612 0.00612 0.03839 D55 0.00144 -0.00009 0.00000 -0.00438 -0.00439 -0.00295 D56 -3.13656 -0.00009 0.00000 -0.00669 -0.00669 3.13994 D57 3.12088 -0.00000 0.00000 0.00046 0.00045 3.12133 D58 -0.01712 -0.00000 0.00000 -0.00185 -0.00185 -0.01897 D59 -0.50996 0.00004 0.00000 0.00336 0.00336 -0.50660 D60 1.57749 0.00005 0.00000 0.00332 0.00332 1.58081 D61 -2.61869 0.00005 0.00000 0.00319 0.00319 -2.61550 D62 2.65452 -0.00005 0.00000 -0.00162 -0.00162 2.65289 D63 -1.54122 -0.00005 0.00000 -0.00166 -0.00166 -1.54288 D64 0.54578 -0.00004 0.00000 -0.00179 -0.00179 0.54399 D65 0.00396 -0.00020 0.00000 -0.01333 -0.01333 -0.00937 D66 -3.12773 -0.00007 0.00000 -0.00217 -0.00216 -3.12989 D67 -3.14122 -0.00020 0.00000 -0.01103 -0.01104 3.13093 D68 0.01027 -0.00006 0.00000 0.00014 0.00014 0.01041 Item Value Threshold Converged? Maximum Force 0.001907 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.158406 0.001800 NO RMS Displacement 0.043582 0.001200 NO Predicted change in Energy=-3.548108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106021 -0.147434 2.033606 2 6 0 0.065839 -0.049423 1.276334 3 6 0 1.399780 -0.122928 1.916360 4 6 0 1.695740 0.636385 3.053839 5 6 0 2.951934 0.581172 3.641643 6 6 0 3.955340 -0.232398 3.107467 7 6 0 3.664404 -0.988495 1.966548 8 6 0 2.412041 -0.932173 1.380215 9 1 0 2.200378 -1.537814 0.506973 10 1 0 4.441079 -1.622272 1.558140 11 6 0 5.324628 -0.326635 3.703213 12 8 0 6.168997 -1.049346 3.208608 13 6 0 5.646834 0.494216 4.936919 14 1 0 4.983037 0.232368 5.764930 15 1 0 6.677736 0.300479 5.225125 16 1 0 5.519344 1.561874 4.740242 17 1 0 3.147065 1.187922 4.516666 18 1 0 0.938342 1.290477 3.469113 19 6 0 -2.354373 -0.102567 1.426601 20 6 0 -2.482508 0.043662 0.044235 21 6 0 -1.311710 0.133148 -0.711327 22 6 0 -0.060884 0.082326 -0.110596 23 1 0 0.829895 0.165349 -0.722478 24 1 0 -1.378767 0.245745 -1.788210 25 6 0 -3.838431 0.125220 -0.608710 26 1 0 -4.589683 -0.423220 -0.037455 27 1 0 -4.177300 1.163626 -0.681325 28 1 0 -3.818410 -0.281873 -1.621378 29 1 0 -3.245546 -0.194587 2.038298 30 1 0 -1.038472 -0.284489 3.106652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398686 0.000000 3 C 2.508662 1.481363 0.000000 4 C 3.083036 2.507276 1.399287 0.000000 5 C 4.425342 3.784426 2.425188 1.388015 0.000000 6 C 5.174724 4.302877 2.821632 2.421457 1.397879 7 C 4.844464 3.782582 2.424922 2.774540 2.403624 8 C 3.663263 2.508925 1.402498 2.403015 2.774123 9 H 3.898210 2.713574 2.151565 3.386492 3.857602 10 H 5.759474 4.657897 3.409671 3.856882 3.378418 11 C 6.646273 5.798400 4.317264 3.810239 2.541177 12 O 7.424282 6.479357 5.027284 4.782852 3.632575 13 C 7.378481 6.696486 5.248057 4.379195 2.991285 14 H 7.151479 6.663763 5.270432 4.280136 2.958951 15 H 8.424565 7.709252 6.243718 5.444962 4.058055 16 H 7.358198 6.658502 5.271022 4.280238 2.959779 17 H 5.102696 4.639475 3.396016 2.133167 1.082537 18 H 2.882306 2.713829 2.149809 1.083485 2.141829 19 C 1.388831 2.425454 3.786020 4.426892 5.790579 20 C 2.426692 2.832103 4.313325 5.183319 6.539375 21 C 2.766892 2.425236 3.784507 4.845047 6.109643 22 C 2.396394 1.398925 2.506835 3.661469 4.837894 23 H 3.382544 2.150618 2.715021 3.902836 4.870473 24 H 3.851656 3.400800 4.645437 5.748967 6.953473 25 C 3.810805 4.339034 5.820345 6.656020 8.023867 26 H 4.062173 4.851768 6.307237 7.084165 8.451068 27 H 4.303776 4.827850 6.285460 6.980116 8.357827 28 H 4.553464 4.851614 6.306375 7.287434 8.618689 29 H 2.140050 3.401019 4.647479 5.112548 6.448354 30 H 1.083870 2.150540 2.718082 2.885604 4.118121 6 7 8 9 10 6 C 0.000000 7 C 1.399293 0.000000 8 C 2.419682 1.383970 0.000000 9 H 3.398025 2.139038 1.083584 0.000000 10 H 2.137313 1.082449 2.150556 2.476454 0.000000 11 C 1.496243 2.492068 3.774409 4.630749 2.657193 12 O 2.361760 2.796319 4.179889 4.825699 2.457232 13 C 2.595383 3.866724 5.014840 5.969223 4.165274 14 H 2.886915 4.202024 5.214586 6.206678 4.629308 15 H 3.489968 4.621682 5.873579 6.759217 4.705995 16 H 2.886429 4.199828 5.212042 6.208395 4.628954 17 H 2.157883 3.392275 3.856474 4.939989 4.280718 18 H 3.398855 3.857827 3.387544 4.285585 4.940151 19 C 6.531053 6.107544 4.838295 4.863271 6.964552 20 C 7.134808 6.522666 5.166595 4.964335 7.280337 21 C 6.516028 5.761147 4.401792 4.075676 6.428574 22 C 5.156068 4.397608 3.060568 2.849482 5.094900 23 H 4.959343 4.073900 2.851150 2.508095 4.630060 24 H 7.255961 6.407428 5.079038 4.610773 6.968368 25 C 8.641801 8.010296 6.643967 6.362205 8.734945 26 H 9.107380 8.512668 7.161910 6.902438 9.248693 27 H 9.079849 8.551911 7.215381 7.027418 9.330214 28 H 9.099210 8.328568 6.946291 6.506388 8.951266 29 H 7.279925 6.955778 5.743291 5.814405 7.832818 30 H 4.994084 4.890041 3.912303 4.338122 5.849191 11 12 13 14 15 11 C 0.000000 12 O 1.216513 0.000000 13 C 1.516457 2.375351 0.000000 14 H 2.163295 3.095816 1.093066 0.000000 15 H 2.130819 2.479351 1.087822 1.779898 0.000000 16 H 2.163287 3.096194 1.093083 1.762157 1.779917 17 H 2.774413 3.981012 2.628058 2.417031 3.708788 18 H 4.680743 5.736060 4.995837 4.769688 6.083118 19 C 8.012504 8.758983 8.757728 8.530584 9.806643 20 C 8.629983 9.276662 9.498819 9.407248 10.526997 21 C 7.983767 8.527905 8.969637 9.031920 9.954934 22 C 6.611817 7.149070 7.630537 7.745027 8.598053 23 H 6.327038 6.740544 7.439074 7.703216 8.342032 24 H 8.684402 9.144079 9.728728 9.875355 10.681625 25 C 10.136986 10.774977 10.993653 10.883614 12.027224 26 H 10.596956 11.255139 11.418072 11.213136 12.456855 27 H 10.570320 11.272740 11.336947 11.239805 12.388018 28 H 10.580568 11.120525 11.541422 11.501628 12.545231 29 H 8.731395 9.525432 9.378213 9.043210 10.434198 30 H 6.391142 7.248655 6.974924 6.602435 8.023091 16 17 18 19 20 16 H 0.000000 17 H 2.411957 0.000000 18 H 4.761828 2.446700 0.000000 19 C 8.703218 6.440473 4.117572 0.000000 20 C 9.401441 7.280389 4.998655 1.395971 0.000000 21 C 8.855742 6.951628 4.886535 2.390281 1.396299 22 C 7.540466 5.738016 3.907991 2.767174 2.426878 23 H 7.333657 5.819241 4.341325 3.850958 3.402157 24 H 9.588368 7.818076 5.839512 3.377593 2.148706 25 C 10.873969 8.729030 6.387802 2.529190 1.507155 26 H 11.356030 9.121023 6.766966 2.691261 2.159823 27 H 11.116514 8.981426 6.588779 3.060990 2.157099 28 H 11.448286 9.399666 7.142273 3.386108 2.159832 29 H 9.338573 6.994220 4.664500 1.084818 2.148319 30 H 7.005899 4.655626 2.553368 2.141790 3.401665 21 22 23 24 25 21 C 0.000000 22 C 1.388534 0.000000 23 H 2.141876 1.083872 0.000000 24 H 1.084828 2.139605 2.453657 0.000000 25 C 2.528816 3.810488 4.669884 2.730512 0.000000 26 H 3.392456 4.557516 5.494315 3.717881 1.091558 27 H 3.045388 4.294162 5.105903 3.146345 1.094711 28 H 2.698885 4.066215 4.755499 2.501614 1.091615 29 H 3.377509 3.851818 4.935651 4.280294 2.731380 30 H 3.850460 3.382443 4.284318 4.935243 4.670284 26 27 28 29 30 26 H 0.000000 27 H 1.761451 0.000000 28 H 1.767387 1.761240 0.000000 29 H 2.483491 3.179506 3.705270 0.000000 30 H 4.745077 5.128163 5.484737 2.453699 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2330625 0.2014497 0.1897479 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4745565456 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.19D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.50D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.008590 0.012241 0.005433 Rot= 0.999998 -0.001282 -0.000778 -0.001026 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458816139 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0043 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 0.000114745 0.001506301 0.000161225 2 6 -0.000226856 -0.002824126 0.000066175 3 6 0.000797708 0.002432666 -0.001312518 4 6 -0.000549363 -0.001144313 0.000820039 5 6 -0.000023175 0.000028191 -0.000006127 6 6 0.000083137 -0.000060274 0.000036804 7 6 -0.000038076 0.000019207 -0.000057481 8 6 0.000109017 -0.000042029 0.000200662 9 1 0.000103168 -0.000011026 0.000083158 10 1 0.000033664 -0.000011824 -0.000002760 11 6 -0.000040775 0.000044383 0.000038190 12 8 -0.000007079 -0.000051293 -0.000073139 13 6 -0.000003821 -0.000023832 -0.000022004 14 1 -0.000004774 0.000009586 0.000021050 15 1 -0.000022281 0.000001578 -0.000013773 16 1 -0.000003258 0.000019592 0.000011617 17 1 -0.000025680 -0.000004344 -0.000005641 18 1 0.000023406 -0.000029096 0.000042858 19 6 -0.000046186 -0.000049717 -0.000032943 20 6 0.000083375 0.000049716 0.000011261 21 6 -0.000040624 -0.000032970 0.000000667 22 6 -0.000078611 0.000088328 0.000100317 23 1 -0.000140424 0.000031756 -0.000022411 24 1 -0.000013346 -0.000011845 0.000000204 25 6 -0.000127488 -0.000007842 -0.000062055 26 1 0.000040062 0.000009890 0.000010490 27 1 0.000006046 0.000011028 0.000003458 28 1 0.000006351 0.000003297 -0.000000566 29 1 0.000012422 0.000013466 0.000003363 30 1 -0.000021282 0.000035547 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002824126 RMS 0.000484186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001427560 RMS 0.000198547 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 27 out of 31 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= -3.26D-04 DEPred=-3.55D-04 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.0492D+00 6.3406D-01 Trust test= 9.18D-01 RLast= 2.11D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00136 0.00419 0.01433 0.01613 Eigenvalues --- 0.01623 0.01775 0.01787 0.01905 0.02094 Eigenvalues --- 0.02139 0.02155 0.02168 0.02233 0.02321 Eigenvalues --- 0.02419 0.02506 0.02551 0.02624 0.02640 Eigenvalues --- 0.02735 0.03562 0.06482 0.06746 0.06889 Eigenvalues --- 0.07082 0.12229 0.12505 0.12721 0.13313 Eigenvalues --- 0.14283 0.14425 0.14920 0.15100 0.15773 Eigenvalues --- 0.15827 0.15941 0.15990 0.16049 0.16076 Eigenvalues --- 0.17891 0.18858 0.19408 0.20207 0.20735 Eigenvalues --- 0.22119 0.22525 0.22948 0.23163 0.23531 Eigenvalues --- 0.26001 0.27861 0.29774 0.30402 0.31739 Eigenvalues --- 0.31914 0.33100 0.33634 0.34049 0.34219 Eigenvalues --- 0.34513 0.34561 0.34584 0.35204 0.35349 Eigenvalues --- 0.35389 0.35585 0.35709 0.35737 0.35939 Eigenvalues --- 0.35996 0.36388 0.42139 0.42542 0.42999 Eigenvalues --- 0.43740 0.45304 0.46031 0.46307 0.47249 Eigenvalues --- 0.48030 0.50345 0.889741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.29017279D-06 EMin= 4.56079408D-05 Quartic linear search produced a step of -0.04528. Iteration 1 RMS(Cart)= 0.00542528 RMS(Int)= 0.00001419 Iteration 2 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64313 -0.00004 -0.00005 0.00009 0.00003 2.64316 R2 2.62451 0.00005 0.00006 0.00010 0.00016 2.62467 R3 2.04822 -0.00001 0.00004 -0.00005 -0.00001 2.04820 R4 2.79937 0.00023 0.00028 0.00008 0.00036 2.79973 R5 2.64359 0.00004 -0.00009 -0.00005 -0.00014 2.64345 R6 2.64427 -0.00003 -0.00007 0.00017 0.00010 2.64437 R7 2.65034 0.00012 -0.00008 0.00011 0.00002 2.65036 R8 2.62297 -0.00002 0.00006 -0.00018 -0.00012 2.62284 R9 2.04749 -0.00002 0.00003 -0.00005 -0.00002 2.04747 R10 2.64161 0.00001 0.00000 0.00012 0.00013 2.64174 R11 2.04570 -0.00001 0.00001 -0.00004 -0.00002 2.04567 R12 2.64428 -0.00006 -0.00000 -0.00014 -0.00014 2.64414 R13 2.82749 -0.00009 0.00004 -0.00040 -0.00036 2.82713 R14 2.61532 -0.00006 0.00005 -0.00016 -0.00011 2.61521 R15 2.04553 0.00003 0.00001 0.00009 0.00010 2.04563 R16 2.04768 -0.00008 0.00001 -0.00016 -0.00015 2.04753 R17 2.29888 0.00006 0.00000 0.00009 0.00009 2.29896 R18 2.86569 -0.00001 0.00000 -0.00014 -0.00013 2.86555 R19 2.06560 0.00002 0.00002 0.00004 0.00005 2.06565 R20 2.05569 -0.00003 -0.00000 -0.00008 -0.00009 2.05560 R21 2.06563 0.00002 0.00001 0.00006 0.00008 2.06570 R22 2.63800 -0.00004 0.00001 -0.00014 -0.00013 2.63788 R23 2.05001 -0.00001 0.00002 -0.00008 -0.00005 2.04996 R24 2.63862 -0.00008 0.00001 -0.00016 -0.00014 2.63848 R25 2.84811 0.00009 0.00004 0.00037 0.00040 2.84851 R26 2.62395 0.00005 0.00006 0.00003 0.00009 2.62404 R27 2.05003 -0.00000 0.00001 -0.00001 0.00000 2.05003 R28 2.04822 -0.00010 0.00002 -0.00023 -0.00021 2.04802 R29 2.06274 -0.00003 0.00002 -0.00018 -0.00017 2.06258 R30 2.06870 0.00001 0.00001 -0.00001 0.00000 2.06871 R31 2.06285 -0.00000 0.00002 -0.00002 0.00000 2.06286 A1 2.11086 0.00008 -0.00008 0.00044 0.00036 2.11121 A2 2.08593 -0.00002 -0.00002 -0.00006 -0.00008 2.08585 A3 2.08610 -0.00006 0.00011 -0.00037 -0.00026 2.08584 A4 2.11420 -0.00030 -0.00013 -0.00164 -0.00174 2.11246 A5 2.05723 -0.00014 0.00015 -0.00068 -0.00050 2.05673 A6 2.11133 0.00045 -0.00002 0.00230 0.00230 2.11363 A7 2.11151 -0.00033 -0.00013 -0.00166 -0.00177 2.10974 A8 2.10993 0.00047 -0.00002 0.00225 0.00226 2.11219 A9 2.06145 -0.00012 0.00014 -0.00059 -0.00043 2.06102 A10 2.11074 0.00006 -0.00007 0.00037 0.00030 2.11104 A11 2.08438 0.00001 -0.00004 0.00014 0.00010 2.08448 A12 2.08789 -0.00007 0.00011 -0.00050 -0.00040 2.08749 A13 2.10710 0.00001 -0.00004 0.00001 -0.00003 2.10706 A14 2.07504 -0.00003 0.00001 -0.00024 -0.00023 2.07481 A15 2.10099 0.00002 0.00003 0.00024 0.00027 2.10126 A16 2.06782 -0.00002 0.00006 -0.00024 -0.00017 2.06765 A17 2.14290 0.00007 -0.00002 0.00034 0.00032 2.14322 A18 2.07246 -0.00005 -0.00004 -0.00010 -0.00014 2.07232 A19 2.10783 0.00000 -0.00003 0.00014 0.00012 2.10794 A20 2.06556 -0.00002 0.00000 -0.00007 -0.00007 2.06549 A21 2.10978 0.00001 0.00002 -0.00008 -0.00005 2.10973 A22 2.11139 0.00007 -0.00007 0.00030 0.00023 2.11162 A23 2.08241 0.00007 -0.00002 0.00064 0.00063 2.08304 A24 2.08913 -0.00014 0.00009 -0.00096 -0.00086 2.08827 A25 2.10683 -0.00009 -0.00003 -0.00035 -0.00037 2.10646 A26 2.07633 0.00001 0.00000 -0.00002 -0.00001 2.07632 A27 2.10002 0.00007 0.00002 0.00036 0.00039 2.10041 A28 1.93646 0.00002 0.00000 0.00014 0.00014 1.93660 A29 1.89705 -0.00002 -0.00000 -0.00003 -0.00003 1.89702 A30 1.93643 0.00002 0.00001 0.00012 0.00013 1.93656 A31 1.90937 -0.00000 0.00000 0.00002 0.00003 1.90940 A32 1.87491 -0.00002 -0.00001 -0.00017 -0.00018 1.87474 A33 1.90938 -0.00000 -0.00000 -0.00009 -0.00009 1.90929 A34 2.11612 0.00002 -0.00003 -0.00001 -0.00003 2.11608 A35 2.08199 -0.00002 -0.00000 -0.00021 -0.00021 2.08177 A36 2.08502 0.00000 0.00003 0.00022 0.00025 2.08527 A37 2.05510 -0.00005 0.00004 -0.00027 -0.00022 2.05488 A38 2.11444 0.00002 -0.00003 0.00030 0.00027 2.11470 A39 2.11352 0.00003 -0.00002 -0.00002 -0.00004 2.11348 A40 2.11635 0.00003 -0.00001 0.00017 0.00016 2.11651 A41 2.08515 -0.00003 0.00001 -0.00010 -0.00008 2.08507 A42 2.08168 0.00000 -0.00000 -0.00008 -0.00008 2.08160 A43 2.11061 0.00007 -0.00008 0.00033 0.00025 2.11086 A44 2.08571 0.00007 0.00000 0.00066 0.00067 2.08638 A45 2.08668 -0.00014 0.00008 -0.00101 -0.00092 2.08575 A46 1.94471 -0.00004 -0.00002 -0.00043 -0.00045 1.94426 A47 1.93752 -0.00001 -0.00001 -0.00017 -0.00018 1.93734 A48 1.94466 0.00000 -0.00001 0.00006 0.00005 1.94471 A49 1.87367 0.00002 0.00001 0.00021 0.00022 1.87390 A50 1.88677 0.00002 0.00001 0.00027 0.00027 1.88704 A51 1.87328 0.00001 0.00001 0.00011 0.00012 1.87339 D1 -3.12083 -0.00032 -0.00147 -0.00002 -0.00149 -3.12232 D2 -0.01025 0.00026 0.00134 -0.00059 0.00075 -0.00950 D3 -0.00538 -0.00034 -0.00128 0.00043 -0.00085 -0.00623 D4 3.10520 0.00025 0.00153 -0.00014 0.00139 3.10660 D5 -0.00186 -0.00012 -0.00057 -0.00001 -0.00059 -0.00245 D6 3.12719 -0.00006 -0.00029 0.00063 0.00034 3.12753 D7 -3.11732 -0.00010 -0.00076 -0.00047 -0.00124 -3.11855 D8 0.01174 -0.00005 -0.00048 0.00017 -0.00030 0.01143 D9 -0.83776 0.00143 -0.00000 0.00000 0.00000 -0.83776 D10 2.33034 0.00082 -0.00299 0.00016 -0.00284 2.32750 D11 2.33580 0.00083 -0.00290 0.00065 -0.00225 2.33355 D12 -0.77928 0.00023 -0.00589 0.00080 -0.00510 -0.78438 D13 0.01578 -0.00027 -0.00136 0.00042 -0.00093 0.01485 D14 3.13631 -0.00024 -0.00085 -0.00052 -0.00136 3.13494 D15 3.12641 0.00030 0.00146 -0.00022 0.00123 3.12765 D16 -0.03624 0.00033 0.00196 -0.00116 0.00080 -0.03544 D17 -3.12551 -0.00033 -0.00155 -0.00055 -0.00210 -3.12760 D18 -0.00448 -0.00034 -0.00135 -0.00005 -0.00140 -0.00588 D19 -0.00970 0.00027 0.00137 -0.00066 0.00071 -0.00899 D20 3.11133 0.00026 0.00156 -0.00016 0.00140 3.11273 D21 3.12650 0.00031 0.00153 0.00006 0.00159 3.12809 D22 -0.03908 0.00034 0.00203 -0.00060 0.00143 -0.03765 D23 0.01067 -0.00028 -0.00139 0.00023 -0.00116 0.00952 D24 3.12828 -0.00025 -0.00089 -0.00043 -0.00131 3.12696 D25 0.00407 -0.00011 -0.00057 0.00035 -0.00023 0.00384 D26 3.13409 -0.00006 -0.00031 0.00051 0.00020 3.13430 D27 -3.11692 -0.00010 -0.00077 -0.00016 -0.00093 -3.11784 D28 0.01311 -0.00005 -0.00050 0.00001 -0.00050 0.01261 D29 0.00087 -0.00004 -0.00024 0.00040 0.00017 0.00104 D30 3.14134 0.00001 0.00002 0.00008 0.00011 3.14144 D31 -3.12898 -0.00009 -0.00051 0.00024 -0.00027 -3.12925 D32 0.01148 -0.00004 -0.00024 -0.00008 -0.00032 0.01116 D33 0.00010 0.00003 0.00022 -0.00083 -0.00061 -0.00051 D34 -3.13531 0.00008 0.00034 -0.00010 0.00024 -3.13507 D35 -3.14041 -0.00001 -0.00003 -0.00053 -0.00056 -3.14097 D36 0.00737 0.00004 0.00009 0.00020 0.00029 0.00766 D37 3.13906 -0.00002 -0.00010 0.00072 0.00063 3.13969 D38 -0.00247 -0.00002 -0.00009 0.00077 0.00068 -0.00179 D39 -0.00366 0.00003 0.00017 0.00040 0.00057 -0.00309 D40 3.13799 0.00003 0.00017 0.00045 0.00062 3.13861 D41 -0.00601 0.00013 0.00061 0.00052 0.00113 -0.00489 D42 -3.12352 0.00010 0.00010 0.00116 0.00126 -3.12226 D43 3.12923 0.00008 0.00048 -0.00023 0.00026 3.12949 D44 0.01172 0.00004 -0.00002 0.00041 0.00039 0.01211 D45 1.04199 0.00000 0.00000 0.00021 0.00021 1.04220 D46 -3.14100 0.00000 0.00001 0.00030 0.00031 -3.14070 D47 -1.04082 -0.00000 0.00001 0.00025 0.00025 -1.04057 D48 -2.09954 0.00000 0.00001 0.00026 0.00026 -2.09928 D49 0.00065 0.00000 0.00001 0.00035 0.00036 0.00101 D50 2.10083 -0.00000 0.00001 0.00030 0.00031 2.10114 D51 0.00851 -0.00003 -0.00021 0.00079 0.00057 0.00908 D52 -3.11576 0.00001 0.00001 0.00043 0.00044 -3.11533 D53 -3.12053 -0.00009 -0.00050 0.00014 -0.00036 -3.12088 D54 0.03839 -0.00005 -0.00028 -0.00022 -0.00049 0.03790 D55 -0.00295 0.00003 0.00020 -0.00096 -0.00076 -0.00371 D56 3.13994 0.00007 0.00030 -0.00036 -0.00006 3.13988 D57 3.12133 -0.00002 -0.00002 -0.00060 -0.00062 3.12071 D58 -0.01897 0.00003 0.00008 0.00000 0.00008 -0.01888 D59 -0.50660 -0.00002 -0.00015 0.01115 0.01100 -0.49560 D60 1.58081 -0.00003 -0.00015 0.01101 0.01086 1.59167 D61 -2.61550 -0.00002 -0.00014 0.01107 0.01092 -2.60458 D62 2.65289 0.00003 0.00007 0.01078 0.01085 2.66375 D63 -1.54288 0.00002 0.00008 0.01064 0.01072 -1.53216 D64 0.54399 0.00002 0.00008 0.01070 0.01078 0.55477 D65 -0.00937 0.00013 0.00060 0.00036 0.00096 -0.00841 D66 -3.12989 0.00010 0.00010 0.00128 0.00138 -3.12852 D67 3.13093 0.00008 0.00050 -0.00024 0.00026 3.13119 D68 0.01041 0.00005 -0.00001 0.00068 0.00067 0.01108 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.021279 0.001800 NO RMS Displacement 0.005426 0.001200 NO Predicted change in Energy=-2.906695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101667 -0.150355 2.030879 2 6 0 0.068508 -0.051209 1.271123 3 6 0 1.402923 -0.124027 1.910679 4 6 0 1.696593 0.636201 3.048204 5 6 0 2.951388 0.581671 3.638897 6 6 0 3.956052 -0.232502 3.107834 7 6 0 3.667545 -0.989549 1.967022 8 6 0 2.416369 -0.934229 1.378199 9 1 0 2.207194 -1.541850 0.505832 10 1 0 4.445040 -1.623994 1.561075 11 6 0 5.323909 -0.326477 3.706429 12 8 0 6.169085 -1.049473 3.213510 13 6 0 5.643419 0.494711 4.940524 14 1 0 4.978069 0.233000 5.767370 15 1 0 6.673776 0.301354 5.230757 16 1 0 5.516061 1.562357 4.743472 17 1 0 3.144146 1.189158 4.513919 18 1 0 0.938244 1.290196 3.461858 19 6 0 -2.351669 -0.104694 1.427140 20 6 0 -2.483357 0.044218 0.045462 21 6 0 -1.314399 0.134837 -0.712669 22 6 0 -0.062031 0.083440 -0.115099 23 1 0 0.826528 0.168759 -0.729693 24 1 0 -1.384077 0.249471 -1.789171 25 6 0 -3.840974 0.127237 -0.604264 26 1 0 -4.592808 -0.413031 -0.026194 27 1 0 -4.174878 1.166732 -0.683962 28 1 0 -3.825956 -0.287918 -1.613743 29 1 0 -3.241100 -0.197356 2.041222 30 1 0 -1.031627 -0.288361 3.103636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398702 0.000000 3 C 2.507610 1.481552 0.000000 4 C 3.079591 2.506234 1.399339 0.000000 5 C 4.421407 3.783899 2.425385 1.387949 0.000000 6 C 5.171760 4.303414 2.821952 2.421437 1.397947 7 C 4.842902 3.783890 2.425039 2.774287 2.403493 8 C 3.662926 2.510705 1.402511 2.402757 2.773978 9 H 3.900075 2.716921 2.151899 3.386484 3.857365 10 H 5.758323 4.659588 3.409780 3.856682 3.378358 11 C 6.642778 5.798769 4.317387 3.810174 2.541288 12 O 7.420974 6.479694 5.026939 4.782469 3.632514 13 C 7.374166 6.696429 5.248295 4.379307 2.991458 14 H 7.146434 6.663392 5.270977 4.280715 2.959629 15 H 8.420259 7.709252 6.243857 5.444999 4.058172 16 H 7.354309 6.658576 5.271291 4.280191 2.959625 17 H 5.097716 4.638295 3.396052 2.132954 1.082524 18 H 2.878215 2.712033 2.149909 1.083472 2.141518 19 C 1.388917 2.425790 3.785650 4.423257 5.786656 20 C 2.426687 2.832555 4.313991 5.180627 6.537438 21 C 2.766522 2.425382 3.785870 4.843719 6.110052 22 C 2.395981 1.398851 2.508568 3.661256 4.839568 23 H 3.382384 2.150871 2.718367 3.904871 4.875460 24 H 3.851285 3.400855 4.647124 5.748068 6.954893 25 C 3.811147 4.339697 5.821214 6.653136 8.021666 26 H 4.060618 4.851991 6.307439 7.078798 8.446137 27 H 4.306937 4.828257 6.285705 6.977442 8.355422 28 H 4.552356 4.852354 6.307899 7.286034 8.618516 29 H 2.139975 3.401164 4.646436 5.107803 6.442543 30 H 1.083863 2.150498 2.716098 2.881158 4.111918 6 7 8 9 10 6 C 0.000000 7 C 1.399217 0.000000 8 C 2.419645 1.383912 0.000000 9 H 3.397545 2.138395 1.083504 0.000000 10 H 2.137247 1.082503 2.150517 2.475528 0.000000 11 C 1.496054 2.491735 3.774096 4.629780 2.656785 12 O 2.361382 2.795537 4.179057 4.823953 2.456205 13 C 2.595149 3.866371 5.014566 5.968393 4.164817 14 H 2.886926 4.201755 5.214360 6.205773 4.628765 15 H 3.489674 4.621236 5.873192 6.758155 4.705401 16 H 2.886253 4.199752 5.212110 6.208244 4.628993 17 H 2.158097 3.392255 3.856316 4.939741 4.280822 18 H 3.398692 3.857571 3.387411 4.285885 4.939949 19 C 6.529044 6.107812 4.839908 4.868003 6.965735 20 C 7.135874 6.526459 5.171157 4.972809 7.285788 21 C 6.519881 5.767561 4.408318 4.086276 6.436967 22 C 5.160631 4.404120 3.067256 2.859460 5.102801 23 H 4.968052 4.084767 2.861361 2.521695 4.642758 24 H 7.261538 6.415843 5.086922 4.623105 6.979443 25 C 8.643073 8.014773 6.649152 6.371696 8.741484 26 H 9.107016 8.516966 7.167463 6.913560 9.255731 27 H 9.080066 8.554581 7.218801 7.034406 9.334416 28 H 9.102528 8.334670 6.952414 6.516429 8.959573 29 H 7.275844 6.954312 5.743652 5.817989 7.832151 30 H 4.987994 4.885261 3.909342 4.337024 5.844424 11 12 13 14 15 11 C 0.000000 12 O 1.216560 0.000000 13 C 1.516386 2.375586 0.000000 14 H 2.163353 3.096039 1.093095 0.000000 15 H 2.130701 2.479665 1.087776 1.779901 0.000000 16 H 2.163348 3.096593 1.093123 1.762099 1.779854 17 H 2.774987 3.981556 2.628804 2.418399 3.709493 18 H 4.680545 5.735628 4.995790 4.770035 6.083020 19 C 8.009921 8.757109 8.753547 8.525063 9.802603 20 C 8.630962 9.278871 9.497846 9.404720 10.526467 21 C 7.988014 8.533464 8.972143 9.033034 9.958062 22 C 6.616681 7.154714 7.634175 7.747801 8.602137 23 H 6.336471 6.750988 7.447150 7.710463 8.350740 24 H 8.690823 9.152285 9.733172 9.878182 10.686958 25 C 10.138196 10.777816 10.992426 10.880461 12.026544 26 H 10.596284 11.256957 11.413703 11.206446 12.453184 27 H 10.570343 11.273838 11.335140 11.236903 12.386528 28 H 10.584222 11.125789 11.542963 11.500567 12.547462 29 H 8.726338 9.521132 9.371211 9.034608 10.427206 30 H 6.384171 7.241658 6.967324 6.594221 8.015338 16 17 18 19 20 16 H 0.000000 17 H 2.412043 0.000000 18 H 4.761619 2.446026 0.000000 19 C 8.699327 6.434768 4.112095 0.000000 20 C 9.400359 7.276455 4.993153 1.395905 0.000000 21 C 8.857905 6.950356 4.882206 2.389997 1.396222 22 C 7.543741 5.738466 3.905309 2.767009 2.426961 23 H 7.340938 5.823060 4.340415 3.850667 3.401723 24 H 9.592236 7.817721 5.835202 3.377324 2.148586 25 C 10.872533 8.724413 6.381752 2.529511 1.507368 26 H 11.350820 9.112634 6.757220 2.688858 2.159628 27 H 11.114309 8.977003 6.583850 3.065513 2.157160 28 H 11.450371 9.397464 7.137911 3.384385 2.160057 29 H 9.332021 6.986274 4.658105 1.084791 2.148392 30 H 6.999031 4.648553 2.549619 2.141701 3.401553 21 22 23 24 25 21 C 0.000000 22 C 1.388581 0.000000 23 H 2.141264 1.083763 0.000000 24 H 1.084828 2.139600 2.452710 0.000000 25 C 2.528911 3.810723 4.669372 2.730437 0.000000 26 H 3.394019 4.558763 5.495688 3.720611 1.091470 27 H 3.041047 4.290994 5.100206 3.138697 1.094712 28 H 2.701587 4.068288 4.757700 2.506459 1.091617 29 H 3.377343 3.851629 4.935343 4.280198 2.731996 30 H 3.850096 3.382101 4.284403 4.934880 4.670511 26 27 28 29 30 26 H 0.000000 27 H 1.761526 0.000000 28 H 1.767491 1.761319 0.000000 29 H 2.479483 3.187366 3.702570 0.000000 30 H 4.742720 5.132565 5.482877 2.453320 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2331314 0.2014012 0.1897278 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4368874350 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.19D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.54D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.001423 -0.000322 -0.001178 Rot= 1.000000 -0.000034 0.000080 -0.000028 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458818665 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0043 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 0.000004924 0.001459321 0.000151044 2 6 -0.000291907 -0.002759694 0.000169427 3 6 0.000763123 0.002392669 -0.001176351 4 6 -0.000495950 -0.001097118 0.000833752 5 6 0.000032306 -0.000021532 -0.000006321 6 6 -0.000020857 0.000036807 0.000009242 7 6 0.000001779 -0.000040759 0.000001500 8 6 -0.000040854 0.000017976 0.000006379 9 1 0.000002800 0.000014244 -0.000015906 10 1 -0.000002213 0.000012270 0.000004128 11 6 -0.000015218 -0.000001411 -0.000011343 12 8 0.000023317 0.000007115 0.000021742 13 6 0.000014050 0.000009416 -0.000002089 14 1 0.000002071 -0.000004873 -0.000001751 15 1 0.000008137 -0.000004619 0.000007149 16 1 -0.000001873 -0.000008594 -0.000002933 17 1 0.000006729 -0.000006683 0.000006096 18 1 0.000015389 -0.000010932 0.000002639 19 6 0.000013402 0.000013242 0.000014973 20 6 -0.000017105 -0.000016616 -0.000016045 21 6 -0.000004506 0.000022050 0.000003780 22 6 0.000015662 0.000015009 0.000003033 23 1 0.000005390 -0.000023138 -0.000003922 24 1 0.000004500 -0.000003452 -0.000003886 25 6 0.000009784 0.000006213 0.000041016 26 1 -0.000007377 -0.000008042 -0.000002698 27 1 0.000002997 -0.000001367 -0.000010231 28 1 0.000001464 0.000001479 -0.000009546 29 1 -0.000010859 0.000004262 -0.000005724 30 1 -0.000019105 -0.000003243 -0.000007155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759694 RMS 0.000468260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001381667 RMS 0.000177003 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 27 out of 31 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= -2.53D-06 DEPred=-2.91D-06 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 2.0492D+00 8.5375D-02 Trust test= 8.69D-01 RLast= 2.85D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00420 0.01415 0.01614 Eigenvalues --- 0.01625 0.01775 0.01787 0.01914 0.02115 Eigenvalues --- 0.02139 0.02156 0.02172 0.02253 0.02318 Eigenvalues --- 0.02414 0.02510 0.02581 0.02622 0.02637 Eigenvalues --- 0.02735 0.03562 0.06484 0.06751 0.06908 Eigenvalues --- 0.07082 0.12074 0.12503 0.12822 0.13305 Eigenvalues --- 0.14337 0.14461 0.14920 0.15188 0.15798 Eigenvalues --- 0.15852 0.15933 0.15989 0.16072 0.16134 Eigenvalues --- 0.18763 0.19242 0.19917 0.20224 0.20753 Eigenvalues --- 0.22138 0.22534 0.22949 0.23164 0.23554 Eigenvalues --- 0.25987 0.27888 0.29776 0.30488 0.31775 Eigenvalues --- 0.31919 0.32823 0.33407 0.34052 0.34213 Eigenvalues --- 0.34514 0.34561 0.34597 0.35231 0.35348 Eigenvalues --- 0.35387 0.35585 0.35709 0.35814 0.35932 Eigenvalues --- 0.35959 0.36264 0.42154 0.42540 0.43011 Eigenvalues --- 0.43572 0.45281 0.46059 0.46347 0.47321 Eigenvalues --- 0.48043 0.50315 0.889641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.57D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41278 0.41233 0.40628 0.40618 0.40583 D62 A39 A38 A49 A51 1 0.40572 -0.00698 0.00690 0.00533 -0.00517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.00214948D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85542 0.14458 Iteration 1 RMS(Cart)= 0.00076400 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64316 -0.00001 -0.00000 -0.00004 -0.00004 2.64312 R2 2.62467 -0.00000 -0.00002 0.00001 -0.00001 2.62466 R3 2.04820 -0.00001 0.00000 -0.00002 -0.00002 2.04819 R4 2.79973 0.00006 -0.00005 0.00025 0.00020 2.79992 R5 2.64345 -0.00000 0.00002 -0.00001 0.00001 2.64346 R6 2.64437 -0.00001 -0.00001 -0.00005 -0.00006 2.64430 R7 2.65036 -0.00003 -0.00000 -0.00003 -0.00003 2.65033 R8 2.62284 0.00003 0.00002 0.00007 0.00009 2.62293 R9 2.04747 -0.00002 0.00000 -0.00004 -0.00004 2.04743 R10 2.64174 -0.00002 -0.00002 -0.00006 -0.00007 2.64166 R11 2.04567 0.00000 0.00000 0.00000 0.00001 2.04568 R12 2.64414 0.00002 0.00002 0.00002 0.00004 2.64418 R13 2.82713 0.00003 0.00005 0.00003 0.00008 2.82721 R14 2.61521 0.00002 0.00002 0.00002 0.00003 2.61525 R15 2.04563 -0.00001 -0.00001 -0.00001 -0.00003 2.04561 R16 2.04753 0.00000 0.00002 -0.00002 0.00000 2.04753 R17 2.29896 0.00000 -0.00001 0.00001 0.00000 2.29897 R18 2.86555 0.00000 0.00002 0.00000 0.00002 2.86557 R19 2.06565 -0.00000 -0.00001 0.00001 0.00000 2.06565 R20 2.05560 0.00001 0.00001 0.00001 0.00002 2.05562 R21 2.06570 -0.00001 -0.00001 -0.00001 -0.00002 2.06568 R22 2.63788 -0.00000 0.00002 -0.00001 0.00000 2.63788 R23 2.04996 0.00001 0.00001 0.00001 0.00002 2.04998 R24 2.63848 0.00000 0.00002 -0.00002 0.00001 2.63848 R25 2.84851 -0.00001 -0.00006 -0.00001 -0.00007 2.84844 R26 2.62404 0.00000 -0.00001 0.00003 0.00001 2.62405 R27 2.05003 0.00000 -0.00000 0.00001 0.00001 2.05004 R28 2.04802 0.00000 0.00003 -0.00002 0.00001 2.04802 R29 2.06258 0.00001 0.00002 0.00001 0.00003 2.06261 R30 2.06871 -0.00000 -0.00000 0.00000 0.00000 2.06871 R31 2.06286 0.00001 -0.00000 0.00002 0.00002 2.06287 A1 2.11121 -0.00000 -0.00005 0.00005 0.00000 2.11122 A2 2.08585 0.00002 0.00001 0.00014 0.00015 2.08600 A3 2.08584 -0.00002 0.00004 -0.00019 -0.00015 2.08569 A4 2.11246 0.00008 0.00025 0.00008 0.00033 2.11279 A5 2.05673 0.00000 0.00007 -0.00009 -0.00002 2.05671 A6 2.11363 -0.00007 -0.00033 0.00002 -0.00032 2.11332 A7 2.10974 0.00006 0.00026 0.00002 0.00028 2.11002 A8 2.11219 -0.00005 -0.00033 0.00006 -0.00026 2.11193 A9 2.06102 0.00000 0.00006 -0.00008 -0.00002 2.06100 A10 2.11104 -0.00001 -0.00004 0.00002 -0.00002 2.11102 A11 2.08448 0.00001 -0.00002 0.00011 0.00009 2.08458 A12 2.08749 -0.00001 0.00006 -0.00012 -0.00007 2.08742 A13 2.10706 0.00001 0.00000 0.00005 0.00005 2.10712 A14 2.07481 0.00000 0.00003 -0.00002 0.00002 2.07483 A15 2.10126 -0.00001 -0.00004 -0.00003 -0.00007 2.10119 A16 2.06765 -0.00001 0.00003 -0.00006 -0.00004 2.06761 A17 2.14322 -0.00000 -0.00005 0.00003 -0.00001 2.14321 A18 2.07232 0.00001 0.00002 0.00003 0.00005 2.07237 A19 2.10794 -0.00000 -0.00002 -0.00000 -0.00002 2.10793 A20 2.06549 -0.00001 0.00001 -0.00003 -0.00002 2.06547 A21 2.10973 0.00001 0.00001 0.00003 0.00004 2.10977 A22 2.11162 0.00001 -0.00003 0.00007 0.00004 2.11166 A23 2.08304 -0.00001 -0.00009 0.00006 -0.00003 2.08302 A24 2.08827 -0.00000 0.00012 -0.00013 -0.00001 2.08826 A25 2.10646 0.00003 0.00005 0.00005 0.00010 2.10656 A26 2.07632 0.00001 0.00000 0.00004 0.00004 2.07636 A27 2.10041 -0.00004 -0.00006 -0.00009 -0.00015 2.10027 A28 1.93660 -0.00000 -0.00002 -0.00003 -0.00005 1.93655 A29 1.89702 0.00000 0.00000 0.00001 0.00002 1.89703 A30 1.93656 -0.00001 -0.00002 0.00001 -0.00001 1.93655 A31 1.90940 -0.00000 -0.00000 -0.00004 -0.00005 1.90935 A32 1.87474 0.00000 0.00003 -0.00000 0.00003 1.87476 A33 1.90929 0.00000 0.00001 0.00005 0.00007 1.90936 A34 2.11608 0.00000 0.00000 0.00003 0.00003 2.11612 A35 2.08177 0.00001 0.00003 0.00002 0.00005 2.08182 A36 2.08527 -0.00001 -0.00004 -0.00005 -0.00008 2.08518 A37 2.05488 -0.00000 0.00003 -0.00006 -0.00003 2.05485 A38 2.11470 -0.00001 -0.00004 -0.00000 -0.00004 2.11466 A39 2.11348 0.00001 0.00001 0.00006 0.00007 2.11354 A40 2.11651 -0.00000 -0.00002 0.00001 -0.00001 2.11650 A41 2.08507 0.00001 0.00001 0.00002 0.00004 2.08511 A42 2.08160 -0.00000 0.00001 -0.00004 -0.00002 2.08158 A43 2.11086 -0.00000 -0.00004 0.00006 0.00002 2.11088 A44 2.08638 0.00000 -0.00010 0.00008 -0.00001 2.08636 A45 2.08575 0.00000 0.00013 -0.00014 -0.00000 2.08575 A46 1.94426 0.00001 0.00006 0.00004 0.00010 1.94437 A47 1.93734 0.00000 0.00003 0.00000 0.00003 1.93737 A48 1.94471 -0.00001 -0.00001 -0.00005 -0.00005 1.94466 A49 1.87390 0.00000 -0.00003 0.00006 0.00003 1.87392 A50 1.88704 -0.00000 -0.00004 0.00000 -0.00003 1.88701 A51 1.87339 -0.00001 -0.00002 -0.00006 -0.00008 1.87332 D1 -3.12232 -0.00028 0.00022 -0.00045 -0.00023 -3.12255 D2 -0.00950 0.00023 -0.00011 -0.00014 -0.00025 -0.00975 D3 -0.00623 -0.00031 0.00012 -0.00022 -0.00010 -0.00633 D4 3.10660 0.00020 -0.00020 0.00009 -0.00012 3.10648 D5 -0.00245 -0.00010 0.00009 0.00018 0.00026 -0.00219 D6 3.12753 -0.00007 -0.00005 0.00019 0.00014 3.12768 D7 -3.11855 -0.00007 0.00018 -0.00005 0.00013 -3.11842 D8 0.01143 -0.00004 0.00004 -0.00004 0.00001 0.01144 D9 -0.83776 0.00138 -0.00000 0.00000 -0.00000 -0.83776 D10 2.32750 0.00085 0.00041 -0.00036 0.00005 2.32755 D11 2.33355 0.00085 0.00033 -0.00032 0.00001 2.33356 D12 -0.78438 0.00031 0.00074 -0.00068 0.00006 -0.78432 D13 0.01485 -0.00024 0.00013 0.00004 0.00017 0.01502 D14 3.13494 -0.00019 0.00020 0.00037 0.00057 3.13552 D15 3.12765 0.00028 -0.00018 0.00035 0.00017 3.12782 D16 -0.03544 0.00033 -0.00012 0.00068 0.00057 -0.03487 D17 -3.12760 -0.00028 0.00030 -0.00034 -0.00004 -3.12764 D18 -0.00588 -0.00031 0.00020 -0.00003 0.00017 -0.00571 D19 -0.00899 0.00024 -0.00010 0.00001 -0.00009 -0.00908 D20 3.11273 0.00021 -0.00020 0.00032 0.00012 3.11285 D21 3.12809 0.00028 -0.00023 0.00038 0.00015 3.12824 D22 -0.03765 0.00032 -0.00021 0.00057 0.00036 -0.03728 D23 0.00952 -0.00024 0.00017 0.00003 0.00019 0.00971 D24 3.12696 -0.00020 0.00019 0.00022 0.00041 3.12737 D25 0.00384 -0.00010 0.00003 0.00003 0.00006 0.00391 D26 3.13430 -0.00007 -0.00003 0.00018 0.00015 3.13445 D27 -3.11784 -0.00007 0.00013 -0.00028 -0.00015 -3.11799 D28 0.01261 -0.00004 0.00007 -0.00013 -0.00006 0.01255 D29 0.00104 -0.00005 -0.00002 -0.00011 -0.00013 0.00090 D30 3.14144 0.00000 -0.00002 -0.00007 -0.00008 3.14136 D31 -3.12925 -0.00008 0.00004 -0.00026 -0.00022 -3.12947 D32 0.01116 -0.00003 0.00005 -0.00022 -0.00017 0.01099 D33 -0.00051 0.00005 0.00009 0.00015 0.00024 -0.00028 D34 -3.13507 0.00007 -0.00003 -0.00009 -0.00012 -3.13519 D35 -3.14097 0.00000 0.00008 0.00011 0.00019 -3.14078 D36 0.00766 0.00003 -0.00004 -0.00013 -0.00017 0.00749 D37 3.13969 -0.00002 -0.00009 -0.00023 -0.00032 3.13937 D38 -0.00179 -0.00003 -0.00010 -0.00025 -0.00035 -0.00214 D39 -0.00309 0.00002 -0.00008 -0.00018 -0.00027 -0.00336 D40 3.13861 0.00002 -0.00009 -0.00021 -0.00030 3.13831 D41 -0.00489 0.00010 -0.00016 -0.00011 -0.00027 -0.00516 D42 -3.12226 0.00006 -0.00018 -0.00030 -0.00049 -3.12275 D43 3.12949 0.00007 -0.00004 0.00014 0.00010 3.12959 D44 0.01211 0.00003 -0.00006 -0.00006 -0.00012 0.01200 D45 1.04220 0.00000 -0.00003 0.00029 0.00026 1.04246 D46 -3.14070 -0.00000 -0.00004 0.00023 0.00018 -3.14051 D47 -1.04057 0.00000 -0.00004 0.00030 0.00027 -1.04030 D48 -2.09928 0.00000 -0.00004 0.00026 0.00023 -2.09905 D49 0.00101 -0.00000 -0.00005 0.00020 0.00015 0.00116 D50 2.10114 0.00000 -0.00004 0.00028 0.00023 2.10137 D51 0.00908 -0.00004 -0.00008 -0.00011 -0.00019 0.00889 D52 -3.11533 -0.00000 -0.00006 -0.00007 -0.00013 -3.11546 D53 -3.12088 -0.00008 0.00005 -0.00012 -0.00007 -3.12095 D54 0.03790 -0.00003 0.00007 -0.00008 -0.00001 0.03788 D55 -0.00371 0.00004 0.00011 0.00001 0.00012 -0.00359 D56 3.13988 0.00007 0.00001 -0.00018 -0.00017 3.13971 D57 3.12071 0.00000 0.00009 -0.00003 0.00006 3.12077 D58 -0.01888 0.00003 -0.00001 -0.00022 -0.00023 -0.01911 D59 -0.49560 -0.00003 -0.00159 -0.00035 -0.00194 -0.49754 D60 1.59167 -0.00001 -0.00157 -0.00024 -0.00181 1.58985 D61 -2.60458 -0.00002 -0.00158 -0.00035 -0.00193 -2.60651 D62 2.66375 0.00002 -0.00157 -0.00030 -0.00187 2.66188 D63 -1.53216 0.00003 -0.00155 -0.00020 -0.00175 -1.53391 D64 0.55477 0.00002 -0.00156 -0.00030 -0.00186 0.55291 D65 -0.00841 0.00010 -0.00014 0.00003 -0.00011 -0.00852 D66 -3.12852 0.00006 -0.00020 -0.00031 -0.00051 -3.12903 D67 3.13119 0.00007 -0.00004 0.00021 0.00018 3.13136 D68 0.01108 0.00003 -0.00010 -0.00013 -0.00022 0.01086 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003332 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-9.649477D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102288 -0.150412 2.031075 2 6 0 0.068107 -0.051241 1.271705 3 6 0 1.402628 -0.123893 1.911299 4 6 0 1.696582 0.636265 3.048755 5 6 0 2.951537 0.581586 3.639203 6 6 0 3.956046 -0.232573 3.107929 7 6 0 3.667206 -0.989642 1.967191 8 6 0 2.415932 -0.934077 1.378561 9 1 0 2.206632 -1.541365 0.505990 10 1 0 4.444618 -1.624003 1.560990 11 6 0 5.324065 -0.326565 3.706259 12 8 0 6.169114 -1.049780 3.213442 13 6 0 5.644043 0.494946 4.940031 14 1 0 4.979013 0.233380 5.767182 15 1 0 6.674510 0.301650 5.229960 16 1 0 5.516555 1.562524 4.742758 17 1 0 3.144518 1.188920 4.514288 18 1 0 0.938387 1.290190 3.462749 19 6 0 -2.352098 -0.104585 1.426963 20 6 0 -2.483398 0.044214 0.045234 21 6 0 -1.314202 0.134781 -0.712540 22 6 0 -0.062018 0.083303 -0.114574 23 1 0 0.826748 0.168103 -0.728946 24 1 0 -1.383505 0.249166 -1.789097 25 6 0 -3.840824 0.127234 -0.604806 26 1 0 -4.592520 -0.414565 -0.027958 27 1 0 -4.175495 1.166596 -0.683023 28 1 0 -3.825076 -0.286259 -1.614965 29 1 0 -3.241765 -0.197133 2.040739 30 1 0 -1.032748 -0.288447 3.103853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398679 0.000000 3 C 2.507918 1.481656 0.000000 4 C 3.080294 2.506492 1.399305 0.000000 5 C 4.422148 3.784136 2.425381 1.387995 0.000000 6 C 5.172341 4.303565 2.821999 2.421478 1.397908 7 C 4.843188 3.783888 2.425069 2.774295 2.403449 8 C 3.663028 2.510597 1.402495 2.402704 2.773916 9 H 3.899947 2.716630 2.151870 3.386425 3.857308 10 H 5.758526 4.659519 3.409802 3.856677 3.378296 11 C 6.643439 5.798961 4.317479 3.810247 2.541284 12 O 7.421600 6.479947 5.027150 4.782615 3.632552 13 C 7.375059 6.696715 5.248407 4.379422 2.991529 14 H 7.147588 6.663881 5.271243 4.280947 2.959763 15 H 8.421153 7.709531 6.243984 5.445125 4.058251 16 H 7.355030 6.658681 5.271201 4.280163 2.959627 17 H 5.098579 4.638603 3.396057 2.133009 1.082529 18 H 2.879128 2.712470 2.149917 1.083452 2.141501 19 C 1.388912 2.425767 3.785885 4.423899 5.787347 20 C 2.426707 2.832582 4.314123 5.181110 6.537882 21 C 2.766526 2.425410 3.785844 4.843930 6.110142 22 C 2.395953 1.398858 2.508442 3.661297 4.839488 23 H 3.382358 2.150872 2.718050 3.904717 4.875082 24 H 3.851293 3.400873 4.647004 5.748183 6.954821 25 C 3.811107 4.339688 5.821309 6.653608 8.022108 26 H 4.060925 4.852069 6.307694 7.079775 8.447081 27 H 4.306441 4.828276 6.285803 6.977730 8.355744 28 H 4.552542 4.852317 6.307915 7.286292 8.618697 29 H 2.140009 3.401170 4.646774 5.108613 6.443484 30 H 1.083855 2.150561 2.716674 2.882251 4.113160 6 7 8 9 10 6 C 0.000000 7 C 1.399238 0.000000 8 C 2.419664 1.383929 0.000000 9 H 3.397568 2.138406 1.083506 0.000000 10 H 2.137242 1.082489 2.150546 2.475567 0.000000 11 C 1.496098 2.491829 3.774187 4.629886 2.656869 12 O 2.361489 2.795765 4.179301 4.824232 2.456464 13 C 2.595229 3.866480 5.014666 5.968506 4.164911 14 H 2.887074 4.201970 5.214626 6.206122 4.628985 15 H 3.489764 4.621361 5.873311 6.758293 4.705518 16 H 2.886213 4.199693 5.211977 6.208052 4.628893 17 H 2.158023 3.392203 3.856259 4.939689 4.280744 18 H 3.398672 3.857562 3.387379 4.285857 4.939925 19 C 6.529527 6.107962 4.839888 4.867705 6.965770 20 C 7.136046 6.526309 5.170904 4.972197 7.285456 21 C 6.519697 5.767124 4.407841 4.085408 6.436324 22 C 5.160344 4.403643 3.066717 2.858570 5.102174 23 H 4.967360 4.083838 2.860401 2.520204 4.641599 24 H 7.261112 6.415141 5.086241 4.621960 6.978457 25 C 8.643209 8.014556 6.648844 6.371014 8.741056 26 H 9.107408 8.516713 7.167048 6.912543 9.255126 27 H 9.080251 8.554587 7.218716 7.034085 9.334312 28 H 9.102444 8.334320 6.952054 6.515770 8.959023 29 H 7.276582 6.954665 5.743789 5.817856 7.832408 30 H 4.989109 4.886025 3.909842 4.337312 5.845141 11 12 13 14 15 11 C 0.000000 12 O 1.216560 0.000000 13 C 1.516397 2.375498 0.000000 14 H 2.163331 3.095873 1.093096 0.000000 15 H 2.130732 2.479543 1.087789 1.779881 0.000000 16 H 2.163339 3.096574 1.093111 1.762107 1.779896 17 H 2.774893 3.981477 2.628780 2.418300 3.709485 18 H 4.680530 5.735688 4.995795 4.770106 6.083038 19 C 8.010490 8.757624 8.754391 8.526248 9.803442 20 C 8.631168 9.279027 9.498289 9.405533 10.526867 21 C 7.987817 8.533261 8.972093 9.033331 9.957945 22 C 6.616392 7.154480 7.633977 7.747875 8.601891 23 H 6.335740 6.750300 7.446507 7.710074 8.350013 24 H 8.690334 9.151760 9.732831 9.878220 10.686511 25 C 10.138363 10.777906 10.992867 10.881315 12.026935 26 H 10.596734 11.257128 11.414698 11.207931 12.454101 27 H 10.570570 11.274116 11.335482 11.237484 12.386852 28 H 10.584132 11.125661 11.543070 11.501222 12.547508 29 H 8.727208 9.521917 9.372430 9.036200 10.428443 30 H 6.385406 7.242821 6.968844 6.595975 8.016880 16 17 18 19 20 16 H 0.000000 17 H 2.412124 0.000000 18 H 4.761535 2.446017 0.000000 19 C 8.699969 6.435644 4.113042 0.000000 20 C 9.400598 7.277103 4.994044 1.395907 0.000000 21 C 8.857651 6.950620 4.882844 2.389979 1.396225 22 C 7.543358 5.738521 3.905717 2.766967 2.426963 23 H 7.340181 5.822854 4.340720 3.850632 3.401730 24 H 9.591709 7.817851 5.835821 3.377330 2.148614 25 C 10.872766 8.725096 6.382659 2.529453 1.507332 26 H 11.351740 9.113995 6.758857 2.689307 2.159682 27 H 11.114481 8.977478 6.584412 3.064754 2.157149 28 H 11.450097 9.397826 7.138554 3.384671 2.159994 29 H 9.333032 6.987431 4.659176 1.084801 2.148350 30 H 7.000391 4.649891 2.550740 2.141600 3.401499 21 22 23 24 25 21 C 0.000000 22 C 1.388589 0.000000 23 H 2.141272 1.083766 0.000000 24 H 1.084833 2.139595 2.452694 0.000000 25 C 2.528929 3.810726 4.669401 2.730537 0.000000 26 H 3.393788 4.558598 5.495393 3.720205 1.091488 27 H 3.041794 4.291544 5.101130 3.140109 1.094713 28 H 2.701136 4.067967 4.757199 2.505648 1.091625 29 H 3.377309 3.851598 4.935317 4.280183 2.731848 30 H 3.850090 3.382127 4.284450 4.934878 4.670357 26 27 28 29 30 26 H 0.000000 27 H 1.761559 0.000000 28 H 1.767491 1.761278 0.000000 29 H 2.480186 3.185983 3.703022 0.000000 30 H 4.743007 5.131709 5.483096 2.453224 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2332214 0.2013897 0.1897188 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4252678511 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.19D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 7.54D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000126 -0.000106 0.000166 Rot= 1.000000 0.000021 -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) = -655.458818763 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0043 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 -0.000001683 0.001481892 0.000177722 2 6 -0.000225827 -0.002739835 0.000155753 3 6 0.000706274 0.002366151 -0.001200336 4 6 -0.000481679 -0.001110244 0.000865787 5 6 0.000004986 -0.000000887 -0.000000215 6 6 -0.000003856 0.000001444 0.000003800 7 6 0.000002605 -0.000002428 -0.000009893 8 6 0.000001406 0.000003151 0.000008408 9 1 0.000002110 0.000000824 -0.000002737 10 1 0.000000558 -0.000000063 0.000000496 11 6 -0.000000384 -0.000000053 -0.000000039 12 8 -0.000001509 -0.000000070 -0.000001548 13 6 0.000000102 0.000002748 0.000000019 14 1 -0.000000069 -0.000000864 0.000000581 15 1 -0.000000310 -0.000001630 -0.000000781 16 1 -0.000000220 -0.000000925 0.000000772 17 1 0.000000645 -0.000000417 0.000000145 18 1 0.000000919 -0.000001499 0.000001296 19 6 -0.000000112 -0.000004274 0.000004330 20 6 0.000002968 0.000003637 -0.000002605 21 6 -0.000003312 -0.000002770 -0.000001379 22 6 -0.000000524 0.000002538 0.000000724 23 1 -0.000000732 -0.000000050 -0.000000859 24 1 0.000000974 0.000000912 0.000000538 25 6 -0.000005586 0.000002106 0.000007842 26 1 0.000003046 -0.000000743 -0.000001366 27 1 0.000000924 -0.000000603 -0.000002367 28 1 -0.000000482 0.000000465 -0.000003016 29 1 -0.000000435 0.000000512 -0.000001805 30 1 -0.000000796 0.000000974 0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739835 RMS 0.000466221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383468 RMS 0.000176612 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 27 out of 31 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= -9.76D-08 DEPred=-9.65D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.96D-03 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00420 0.01465 0.01615 Eigenvalues --- 0.01628 0.01774 0.01788 0.01898 0.02109 Eigenvalues --- 0.02139 0.02157 0.02168 0.02272 0.02326 Eigenvalues --- 0.02392 0.02513 0.02558 0.02617 0.02637 Eigenvalues --- 0.02736 0.03563 0.06480 0.06740 0.06870 Eigenvalues --- 0.07079 0.11983 0.12502 0.12844 0.13304 Eigenvalues --- 0.14310 0.14421 0.14919 0.15103 0.15790 Eigenvalues --- 0.15835 0.15930 0.15989 0.16072 0.16177 Eigenvalues --- 0.18581 0.19219 0.19877 0.20210 0.20735 Eigenvalues --- 0.22097 0.22621 0.22950 0.23181 0.23637 Eigenvalues --- 0.25963 0.27912 0.29782 0.30615 0.31807 Eigenvalues --- 0.31911 0.32492 0.33552 0.34052 0.34205 Eigenvalues --- 0.34457 0.34553 0.34645 0.35258 0.35353 Eigenvalues --- 0.35389 0.35585 0.35707 0.35835 0.35932 Eigenvalues --- 0.35945 0.36271 0.42190 0.42540 0.43000 Eigenvalues --- 0.43488 0.45267 0.46098 0.46257 0.47356 Eigenvalues --- 0.48080 0.50326 0.889701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.59D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41277 0.41238 0.40623 0.40614 0.40584 D62 A39 A38 A49 A51 1 0.40575 -0.00697 0.00690 0.00533 -0.00520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.11378531D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89099 0.10454 0.00447 Iteration 1 RMS(Cart)= 0.00009548 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64312 -0.00001 0.00000 -0.00002 -0.00001 2.64311 R2 2.62466 0.00000 0.00000 0.00000 0.00000 2.62467 R3 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R4 2.79992 0.00000 -0.00002 0.00003 0.00001 2.79993 R5 2.64346 -0.00000 -0.00000 0.00001 0.00001 2.64347 R6 2.64430 -0.00000 0.00001 -0.00000 0.00000 2.64431 R7 2.65033 -0.00000 0.00000 -0.00000 0.00000 2.65033 R8 2.62293 0.00000 -0.00001 0.00002 0.00001 2.62294 R9 2.04743 -0.00000 0.00000 -0.00001 -0.00000 2.04742 R10 2.64166 -0.00000 0.00001 -0.00002 -0.00001 2.64165 R11 2.04568 0.00000 -0.00000 0.00000 0.00000 2.04568 R12 2.64418 0.00000 -0.00000 0.00001 0.00001 2.64418 R13 2.82721 -0.00000 -0.00001 -0.00000 -0.00001 2.82721 R14 2.61525 -0.00000 -0.00000 -0.00000 -0.00001 2.61524 R15 2.04561 0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R17 2.29897 -0.00000 -0.00000 0.00000 0.00000 2.29897 R18 2.86557 0.00000 -0.00000 0.00001 0.00000 2.86558 R19 2.06565 0.00000 -0.00000 0.00000 0.00000 2.06565 R20 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R21 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R22 2.63788 0.00000 0.00000 0.00000 0.00000 2.63788 R23 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04997 R24 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R25 2.84844 0.00000 0.00001 -0.00000 0.00000 2.84845 R26 2.62405 0.00000 -0.00000 0.00000 0.00000 2.62405 R27 2.05004 -0.00000 -0.00000 0.00000 -0.00000 2.05004 R28 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R29 2.06261 -0.00000 -0.00000 -0.00001 -0.00001 2.06261 R30 2.06871 -0.00000 -0.00000 -0.00000 -0.00000 2.06870 R31 2.06287 0.00000 -0.00000 0.00001 0.00001 2.06288 A1 2.11122 -0.00001 -0.00000 0.00001 0.00000 2.11122 A2 2.08600 0.00000 -0.00002 0.00002 0.00001 2.08601 A3 2.08569 0.00000 0.00002 -0.00003 -0.00001 2.08568 A4 2.11279 0.00000 -0.00003 0.00005 0.00002 2.11281 A5 2.05671 0.00001 0.00000 -0.00001 -0.00001 2.05670 A6 2.11332 -0.00000 0.00002 -0.00003 -0.00001 2.11331 A7 2.11002 -0.00000 -0.00002 0.00000 -0.00002 2.11000 A8 2.11193 0.00000 0.00002 0.00000 0.00002 2.11195 A9 2.06100 0.00001 0.00000 -0.00001 -0.00000 2.06100 A10 2.11102 -0.00001 0.00000 -0.00001 -0.00001 2.11102 A11 2.08458 0.00000 -0.00001 0.00002 0.00001 2.08459 A12 2.08742 0.00000 0.00001 -0.00001 -0.00000 2.08742 A13 2.10712 -0.00000 -0.00001 0.00001 0.00000 2.10712 A14 2.07483 0.00000 -0.00000 0.00001 0.00000 2.07483 A15 2.10119 0.00000 0.00001 -0.00001 -0.00000 2.10119 A16 2.06761 0.00001 0.00001 0.00000 0.00001 2.06762 A17 2.14321 -0.00000 0.00000 -0.00000 -0.00000 2.14320 A18 2.07237 -0.00000 -0.00001 -0.00000 -0.00001 2.07236 A19 2.10793 -0.00000 0.00000 -0.00002 -0.00002 2.10791 A20 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 A21 2.10977 0.00000 -0.00000 0.00002 0.00001 2.10978 A22 2.11166 -0.00000 -0.00001 0.00002 0.00001 2.11167 A23 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A24 2.08826 -0.00000 0.00000 -0.00002 -0.00002 2.08825 A25 2.10656 -0.00000 -0.00001 0.00000 -0.00001 2.10655 A26 2.07636 0.00000 -0.00000 0.00001 0.00001 2.07637 A27 2.10027 0.00000 0.00001 -0.00001 0.00000 2.10027 A28 1.93655 0.00000 0.00000 -0.00000 0.00000 1.93655 A29 1.89703 -0.00000 -0.00000 -0.00001 -0.00001 1.89702 A30 1.93655 0.00000 0.00000 0.00001 0.00001 1.93656 A31 1.90935 0.00000 0.00001 -0.00001 -0.00000 1.90935 A32 1.87476 -0.00000 -0.00000 0.00000 0.00000 1.87476 A33 1.90936 0.00000 -0.00001 0.00001 0.00001 1.90936 A34 2.11612 -0.00000 -0.00000 0.00001 0.00000 2.11612 A35 2.08182 0.00000 -0.00000 0.00002 0.00001 2.08184 A36 2.08518 -0.00000 0.00001 -0.00002 -0.00001 2.08517 A37 2.05485 0.00000 0.00000 -0.00001 -0.00000 2.05484 A38 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A39 2.11354 -0.00000 -0.00001 0.00001 0.00000 2.11355 A40 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11649 A41 2.08511 0.00000 -0.00000 0.00002 0.00001 2.08512 A42 2.08158 -0.00000 0.00000 -0.00001 -0.00001 2.08157 A43 2.11088 -0.00000 -0.00000 0.00001 0.00001 2.11089 A44 2.08636 0.00000 -0.00000 0.00001 0.00000 2.08637 A45 2.08575 -0.00000 0.00000 -0.00002 -0.00001 2.08574 A46 1.94437 -0.00000 -0.00001 0.00000 -0.00001 1.94436 A47 1.93737 0.00000 -0.00000 0.00001 0.00001 1.93738 A48 1.94466 0.00000 0.00001 -0.00001 -0.00001 1.94465 A49 1.87392 0.00000 -0.00000 0.00003 0.00003 1.87395 A50 1.88701 0.00000 0.00000 -0.00001 -0.00000 1.88700 A51 1.87332 -0.00000 0.00001 -0.00003 -0.00002 1.87329 D1 -3.12255 -0.00028 0.00003 -0.00001 0.00002 -3.12253 D2 -0.00975 0.00024 0.00002 -0.00003 -0.00001 -0.00976 D3 -0.00633 -0.00031 0.00001 0.00004 0.00006 -0.00627 D4 3.10648 0.00021 0.00001 0.00002 0.00002 3.10650 D5 -0.00219 -0.00010 -0.00003 0.00002 -0.00001 -0.00220 D6 3.12768 -0.00007 -0.00002 0.00004 0.00003 3.12770 D7 -3.11842 -0.00007 -0.00001 -0.00003 -0.00004 -3.11847 D8 0.01144 -0.00004 0.00000 -0.00001 -0.00001 0.01144 D9 -0.83776 0.00138 0.00000 0.00000 0.00000 -0.83776 D10 2.32755 0.00085 0.00001 0.00009 0.00010 2.32765 D11 2.33356 0.00084 0.00001 0.00003 0.00003 2.33359 D12 -0.78432 0.00031 0.00002 0.00012 0.00013 -0.78419 D13 0.01502 -0.00024 -0.00001 0.00001 0.00000 0.01502 D14 3.13552 -0.00021 -0.00006 0.00008 0.00003 3.13555 D15 3.12782 0.00028 -0.00002 -0.00001 -0.00003 3.12778 D16 -0.03487 0.00031 -0.00007 0.00006 -0.00000 -0.03488 D17 -3.12764 -0.00028 0.00001 0.00005 0.00007 -3.12757 D18 -0.00571 -0.00031 -0.00001 0.00010 0.00009 -0.00562 D19 -0.00908 0.00024 0.00001 -0.00004 -0.00003 -0.00911 D20 3.11285 0.00021 -0.00002 0.00001 -0.00001 3.11284 D21 3.12824 0.00028 -0.00002 -0.00006 -0.00008 3.12816 D22 -0.03728 0.00031 -0.00005 0.00002 -0.00002 -0.03731 D23 0.00971 -0.00024 -0.00002 0.00003 0.00002 0.00973 D24 3.12737 -0.00021 -0.00004 0.00011 0.00007 3.12744 D25 0.00391 -0.00010 -0.00001 0.00001 0.00001 0.00392 D26 3.13445 -0.00007 -0.00002 0.00003 0.00001 3.13445 D27 -3.11799 -0.00007 0.00002 -0.00003 -0.00001 -3.11800 D28 0.01255 -0.00004 0.00001 -0.00002 -0.00001 0.01254 D29 0.00090 -0.00004 0.00001 0.00001 0.00003 0.00093 D30 3.14136 0.00001 0.00001 -0.00000 0.00000 3.14137 D31 -3.12947 -0.00008 0.00003 0.00000 0.00003 -3.12944 D32 0.01099 -0.00003 0.00002 -0.00002 0.00000 0.01099 D33 -0.00028 0.00004 -0.00002 -0.00002 -0.00004 -0.00032 D34 -3.13519 0.00008 0.00001 -0.00003 -0.00001 -3.13521 D35 -3.14078 -0.00000 -0.00002 -0.00000 -0.00002 -3.14080 D36 0.00749 0.00003 0.00002 -0.00001 0.00001 0.00749 D37 3.13937 -0.00002 0.00003 -0.00001 0.00002 3.13939 D38 -0.00214 -0.00002 0.00004 -0.00001 0.00002 -0.00212 D39 -0.00336 0.00002 0.00003 -0.00003 -0.00000 -0.00336 D40 3.13831 0.00002 0.00003 -0.00003 0.00000 3.13831 D41 -0.00516 0.00010 0.00002 -0.00000 0.00002 -0.00514 D42 -3.12275 0.00007 0.00005 -0.00008 -0.00004 -3.12278 D43 3.12959 0.00007 -0.00001 0.00000 -0.00001 3.12958 D44 0.01200 0.00003 0.00001 -0.00008 -0.00006 0.01193 D45 1.04246 0.00000 -0.00003 0.00002 -0.00001 1.04245 D46 -3.14051 -0.00000 -0.00002 0.00000 -0.00002 -3.14053 D47 -1.04030 -0.00000 -0.00003 0.00001 -0.00002 -1.04031 D48 -2.09905 0.00000 -0.00003 0.00002 -0.00000 -2.09906 D49 0.00116 -0.00000 -0.00002 0.00000 -0.00001 0.00114 D50 2.10137 -0.00000 -0.00003 0.00002 -0.00001 2.10136 D51 0.00889 -0.00004 0.00002 0.00001 0.00003 0.00892 D52 -3.11546 0.00000 0.00001 -0.00001 -0.00000 -3.11546 D53 -3.12095 -0.00007 0.00001 -0.00001 -0.00000 -3.12096 D54 0.03788 -0.00003 0.00000 -0.00004 -0.00004 0.03785 D55 -0.00359 0.00004 -0.00001 -0.00003 -0.00004 -0.00363 D56 3.13971 0.00007 0.00002 -0.00003 -0.00001 3.13970 D57 3.12077 -0.00000 -0.00000 -0.00000 -0.00001 3.12076 D58 -0.01911 0.00003 0.00003 -0.00001 0.00002 -0.01910 D59 -0.49754 -0.00002 0.00016 0.00007 0.00023 -0.49731 D60 1.58985 -0.00002 0.00015 0.00012 0.00027 1.59012 D61 -2.60651 -0.00002 0.00016 0.00008 0.00025 -2.60626 D62 2.66188 0.00002 0.00016 0.00004 0.00020 2.66207 D63 -1.53391 0.00002 0.00014 0.00009 0.00024 -1.53368 D64 0.55291 0.00002 0.00015 0.00006 0.00021 0.55312 D65 -0.00852 0.00011 0.00001 0.00002 0.00002 -0.00850 D66 -3.12903 0.00007 0.00005 -0.00005 -0.00000 -3.12903 D67 3.13136 0.00007 -0.00002 0.00002 -0.00000 3.13136 D68 0.01086 0.00004 0.00002 -0.00005 -0.00003 0.01083 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000546 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-1.907307D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3889 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4817 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3989 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3993 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4025 -DE/DX = 0.0 ! ! R8 R(4,5) 1.388 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3979 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3992 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4961 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3839 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0835 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2166 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3959 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3962 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5073 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3886 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0838 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0915 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.9638 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.519 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.5014 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0542 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.8408 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.084 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8952 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.0046 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.0867 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9526 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.4374 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.6005 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7289 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.8787 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3893 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.4651 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7968 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.7381 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7752 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3427 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.8809 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.9893 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.3481 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.6485 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6969 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9667 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3364 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9564 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6919 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9562 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3978 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.416 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.398 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2446 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2797 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4723 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.734 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1613 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.0972 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2664 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4678 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2657 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.9445 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.5399 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.5047 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.404 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.003 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4208 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3679 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1175 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3332 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -178.9092 -DE/DX = -0.0003 ! ! D2 D(19,1,2,22) -0.5586 -DE/DX = 0.0002 ! ! D3 D(30,1,2,3) -0.3625 -DE/DX = -0.0003 ! ! D4 D(30,1,2,22) 177.9882 -DE/DX = 0.0002 ! ! D5 D(2,1,19,20) -0.1256 -DE/DX = -0.0001 ! ! D6 D(2,1,19,29) 179.2026 -DE/DX = -0.0001 ! ! D7 D(30,1,19,20) -178.6726 -DE/DX = -0.0001 ! ! D8 D(30,1,19,29) 0.6556 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -47.9999 -DE/DX = 0.0014 ! ! D10 D(1,2,3,8) 133.3586 -DE/DX = 0.0008 ! ! D11 D(22,2,3,4) 133.703 -DE/DX = 0.0008 ! ! D12 D(22,2,3,8) -44.9384 -DE/DX = 0.0003 ! ! D13 D(1,2,22,21) 0.8605 -DE/DX = -0.0002 ! ! D14 D(1,2,22,23) 179.6519 -DE/DX = -0.0002 ! ! D15 D(3,2,22,21) 179.2107 -DE/DX = 0.0003 ! ! D16 D(3,2,22,23) -1.998 -DE/DX = 0.0003 ! ! D17 D(2,3,4,5) -179.2005 -DE/DX = -0.0003 ! ! D18 D(2,3,4,18) -0.3272 -DE/DX = -0.0003 ! ! D19 D(8,3,4,5) -0.5204 -DE/DX = 0.0002 ! ! D20 D(8,3,4,18) 178.3529 -DE/DX = 0.0002 ! ! D21 D(2,3,8,7) 179.235 -DE/DX = 0.0003 ! ! D22 D(2,3,8,9) -2.1361 -DE/DX = 0.0003 ! ! D23 D(4,3,8,7) 0.5564 -DE/DX = -0.0002 ! ! D24 D(4,3,8,9) 179.1853 -DE/DX = -0.0002 ! ! D25 D(3,4,5,6) 0.2238 -DE/DX = -0.0001 ! ! D26 D(3,4,5,17) 179.5905 -DE/DX = -0.0001 ! ! D27 D(18,4,5,6) -178.6476 -DE/DX = -0.0001 ! ! D28 D(18,4,5,17) 0.719 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0517 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9867 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.3054 -DE/DX = -0.0001 ! ! D32 D(17,5,6,11) 0.6296 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.016 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.6333 -DE/DX = 0.0001 ! ! D35 D(11,6,7,8) -179.9537 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.429 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) 179.8727 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.1229 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.1924 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.812 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.2954 -DE/DX = 0.0001 ! ! D42 D(6,7,8,9) -178.9202 -DE/DX = 0.0001 ! ! D43 D(10,7,8,3) 179.3122 -DE/DX = 0.0001 ! ! D44 D(10,7,8,9) 0.6874 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.7286 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9381 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6047 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.2669 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0664 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3997 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.5095 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.5025 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -178.8175 -DE/DX = -0.0001 ! ! D54 D(29,19,20,25) 2.1706 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.2057 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.8922 -DE/DX = 0.0001 ! ! D57 D(25,20,21,22) 178.8069 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.0952 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -28.507 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 91.0919 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -149.3418 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 152.5143 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -87.8868 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 31.6795 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.4884 -DE/DX = 0.0001 ! ! D66 D(20,21,22,23) -179.2802 -DE/DX = 0.0001 ! ! D67 D(24,21,22,2) 179.4139 -DE/DX = 0.0001 ! ! D68 D(24,21,22,23) 0.6221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03238694 RMS(Int)= 0.01315934 Iteration 2 RMS(Cart)= 0.00157164 RMS(Int)= 0.01314528 Iteration 3 RMS(Cart)= 0.00001754 RMS(Int)= 0.01314528 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.01314528 Iteration 1 RMS(Cart)= 0.01980295 RMS(Int)= 0.00776817 Iteration 2 RMS(Cart)= 0.01163220 RMS(Int)= 0.00865470 Iteration 3 RMS(Cart)= 0.00684935 RMS(Int)= 0.00986043 Iteration 4 RMS(Cart)= 0.00403868 RMS(Int)= 0.01073375 Iteration 5 RMS(Cart)= 0.00238327 RMS(Int)= 0.01129222 Iteration 6 RMS(Cart)= 0.00140704 RMS(Int)= 0.01163471 Iteration 7 RMS(Cart)= 0.00083092 RMS(Int)= 0.01184102 Iteration 8 RMS(Cart)= 0.00049077 RMS(Int)= 0.01196421 Iteration 9 RMS(Cart)= 0.00028989 RMS(Int)= 0.01203743 Iteration 10 RMS(Cart)= 0.00017125 RMS(Int)= 0.01208083 Iteration 11 RMS(Cart)= 0.00010116 RMS(Int)= 0.01210653 Iteration 12 RMS(Cart)= 0.00005976 RMS(Int)= 0.01212173 Iteration 13 RMS(Cart)= 0.00003531 RMS(Int)= 0.01213071 Iteration 14 RMS(Cart)= 0.00002086 RMS(Int)= 0.01213602 Iteration 15 RMS(Cart)= 0.00001232 RMS(Int)= 0.01213916 Iteration 16 RMS(Cart)= 0.00000728 RMS(Int)= 0.01214101 Iteration 17 RMS(Cart)= 0.00000430 RMS(Int)= 0.01214211 Iteration 18 RMS(Cart)= 0.00000254 RMS(Int)= 0.01214275 Iteration 19 RMS(Cart)= 0.00000150 RMS(Int)= 0.01214314 Iteration 20 RMS(Cart)= 0.00000089 RMS(Int)= 0.01214336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075202 -0.070568 2.026143 2 6 0 0.083047 -0.082132 1.241227 3 6 0 1.427499 -0.106065 1.863673 4 6 0 1.681355 0.588271 3.052222 5 6 0 2.930795 0.540067 3.654836 6 6 0 3.964931 -0.216162 3.095454 7 6 0 3.708949 -0.928032 1.918330 8 6 0 2.463034 -0.878925 1.317879 9 1 0 2.277086 -1.459190 0.421850 10 1 0 4.506114 -1.526440 1.495965 11 6 0 5.328179 -0.301582 3.705843 12 8 0 6.198699 -0.976681 3.189345 13 6 0 5.611006 0.467610 4.981910 14 1 0 4.944123 0.148019 5.787102 15 1 0 6.643137 0.288722 5.275186 16 1 0 5.456014 1.539766 4.834784 17 1 0 3.094402 1.103550 4.564752 18 1 0 0.896599 1.190179 3.495067 19 6 0 -2.334240 -0.020335 1.441790 20 6 0 -2.486998 0.041710 0.055488 21 6 0 -1.330011 0.048024 -0.726287 22 6 0 -0.069004 -0.008303 -0.147614 23 1 0 0.810262 0.020145 -0.780823 24 1 0 -1.415827 0.104335 -1.806404 25 6 0 -3.853167 0.129977 -0.575296 26 1 0 -4.611352 -0.348266 0.047866 27 1 0 -4.154539 1.173413 -0.713993 28 1 0 -3.870466 -0.346999 -1.557324 29 1 0 -3.214509 -0.035795 2.076027 30 1 0 -0.989609 -0.129997 3.105248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399202 0.000000 3 C 2.508220 1.481744 0.000000 4 C 3.014218 2.506737 1.399712 0.000000 5 C 4.367325 3.784483 2.426036 1.388009 0.000000 6 C 5.154373 4.304086 2.822759 2.421509 1.397937 7 C 4.861581 3.784334 2.425620 2.774171 2.403391 8 C 3.697863 2.510995 1.402689 2.402423 2.773753 9 H 3.967349 2.716887 2.152115 3.386126 3.857015 10 H 5.792386 4.659876 3.410358 3.856579 3.378284 11 C 6.624050 5.799474 4.318231 3.810300 2.541342 12 O 7.421840 6.480477 5.027895 4.782706 3.632685 13 C 7.330182 6.697258 5.249213 4.379545 2.991639 14 H 7.101046 6.659430 5.274893 4.280075 2.958674 15 H 8.382011 7.710067 6.244770 5.445234 4.058347 16 H 7.289610 6.664306 5.269268 4.281462 2.961149 17 H 5.020824 4.638957 3.396699 2.133064 1.082695 18 H 2.763189 2.713012 2.150244 1.083626 2.141524 19 C 1.388946 2.426380 3.786294 4.369084 5.738661 20 C 2.426779 2.833097 4.314470 5.162781 6.523507 21 C 2.766742 2.425857 3.786225 4.861823 6.131135 22 C 2.396149 1.399089 2.508855 3.695756 4.874232 23 H 3.382641 2.151276 2.718505 3.971625 4.943890 24 H 3.851628 3.401389 4.647391 5.782126 6.993435 25 C 3.811141 4.340337 5.821488 6.633239 8.005269 26 H 4.061411 4.851012 6.310589 7.035724 8.407339 27 H 4.305596 4.832847 6.280173 6.970253 8.348039 28 H 4.553148 4.851010 6.311078 7.276356 8.614560 29 H 2.140171 3.401898 4.647394 5.031093 6.370951 30 H 1.084124 2.151152 2.717442 2.766363 4.015047 6 7 8 9 10 6 C 0.000000 7 C 1.399252 0.000000 8 C 2.419654 1.383928 0.000000 9 H 3.397367 2.138180 1.083583 0.000000 10 H 2.137305 1.082569 2.150620 2.475240 0.000000 11 C 1.496100 2.491896 3.774222 4.629669 2.656996 12 O 2.361551 2.795836 4.179370 4.823991 2.456544 13 C 2.595346 3.866673 5.014779 5.968394 4.165193 14 H 2.887284 4.201302 5.213864 6.203397 4.627042 15 H 3.489831 4.621517 5.873409 6.758140 4.705761 16 H 2.886499 4.200948 5.213119 6.210741 4.631591 17 H 2.158309 3.392424 3.856296 4.939563 4.281032 18 H 3.398845 3.857749 3.387485 4.285972 4.940144 19 C 6.515560 6.129530 4.875077 4.937095 7.004408 20 C 7.136896 6.542196 5.190762 5.008334 7.310108 21 C 6.535435 5.773890 4.407385 4.074440 6.440318 22 C 5.180090 4.403062 3.052355 2.816647 5.092917 23 H 5.003329 4.072696 2.818604 2.405499 4.608146 24 H 7.285843 6.418938 5.076762 4.587737 6.973841 25 C 8.643893 8.032631 6.670562 6.410909 8.769916 26 H 9.102630 8.547641 7.207043 6.987459 9.306625 27 H 9.075715 8.554510 7.220309 7.041770 9.337025 28 H 9.113666 8.358546 6.975884 6.553357 8.993372 29 H 7.253697 6.982494 5.789659 5.909312 7.884575 30 H 4.955299 4.911423 3.959334 4.431554 5.894304 11 12 13 14 15 11 C 0.000000 12 O 1.216690 0.000000 13 C 1.516573 2.375847 0.000000 14 H 2.163626 3.096329 1.093255 0.000000 15 H 2.130823 2.479819 1.087798 1.780029 0.000000 16 H 2.163657 3.097024 1.093245 1.762356 1.779979 17 H 2.775226 3.981930 2.629018 2.414259 3.709741 18 H 4.680670 5.735940 4.995842 4.766757 6.083103 19 C 7.994855 8.762397 8.711916 8.478482 9.766460 20 C 8.632492 9.289752 9.488345 9.385321 10.519772 21 C 8.006091 8.547728 8.996515 9.044279 9.982319 22 C 6.638127 7.166390 7.668183 7.770247 8.634108 23 H 6.375363 6.766915 7.513751 7.761623 8.412478 24 H 8.719591 9.170993 9.776992 9.905161 10.729856 25 C 10.139601 10.790608 10.980305 10.856922 12.017725 26 H 10.591376 11.274794 11.380116 11.157609 12.425543 27 H 10.565628 11.271578 11.327283 11.229485 12.379125 28 H 10.598021 11.149683 11.546578 11.484015 12.554806 29 H 8.700831 9.525399 9.305229 8.964884 10.368852 30 H 6.348590 7.238488 6.888186 6.517577 7.946241 16 17 18 19 20 16 H 0.000000 17 H 2.416695 0.000000 18 H 4.765010 2.445827 0.000000 19 C 8.639119 6.362874 4.014924 0.000000 20 C 9.390275 7.253481 4.959678 1.396072 0.000000 21 C 8.899491 6.977439 4.907355 2.390336 1.396363 22 C 7.599121 5.783576 3.954475 2.767245 2.427023 23 H 7.444951 5.913225 4.433922 3.850915 3.401735 24 H 9.663749 7.869704 5.884893 3.377839 2.148946 25 C 10.858974 8.696934 6.344459 2.529500 1.507348 26 H 11.306241 9.049236 6.677389 2.689944 2.159866 27 H 11.103417 8.967562 6.574988 3.063646 2.157208 28 H 11.463077 9.385802 7.114385 3.385466 2.160148 29 H 9.234235 6.877079 4.518616 1.085066 2.148920 30 H 6.879349 4.508983 2.335081 2.141764 3.401866 21 22 23 24 25 21 C 0.000000 22 C 1.388587 0.000000 23 H 2.141150 1.083915 0.000000 24 H 1.084984 2.139674 2.452424 0.000000 25 C 2.528998 3.810764 4.669248 2.730734 0.000000 26 H 3.394636 4.559244 5.496940 3.722169 1.091738 27 H 3.040495 4.290551 5.097425 3.136372 1.094906 28 H 2.701958 4.068551 4.758883 2.508185 1.091872 29 H 3.378064 3.852211 4.935940 4.281140 2.732193 30 H 3.850743 3.382815 4.285280 4.935677 4.670542 26 27 28 29 30 26 H 0.000000 27 H 1.761992 0.000000 28 H 1.767922 1.761691 0.000000 29 H 2.482387 3.182774 3.705181 0.000000 30 H 4.744708 5.128574 5.485071 2.453233 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2312626 0.2020960 0.1890428 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.5819994523 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.10D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.55D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.006448 0.008794 -0.011740 Rot= 0.999997 -0.001382 -0.000400 -0.002095 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) = -655.458857903 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0043 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 -0.000519565 -0.001190397 -0.000346667 2 6 0.001337890 0.006128324 0.000186819 3 6 -0.002654533 -0.005455144 0.002738883 4 6 0.000878274 0.001102366 -0.000460163 5 6 -0.000471856 0.000162972 -0.000168353 6 6 0.000315472 -0.000077435 0.000170036 7 6 -0.000197062 0.000010868 -0.000305692 8 6 0.001021944 0.001665975 -0.001119066 9 1 0.000246385 0.000016134 0.000132917 10 1 -0.000067481 -0.000023701 0.000067560 11 6 -0.000117786 -0.000027562 -0.000087708 12 8 -0.000029588 0.000080027 0.000071198 13 6 -0.000056593 0.000016417 -0.000003797 14 1 0.000073853 0.000024055 -0.000068867 15 1 -0.000007416 -0.000004331 0.000007401 16 1 0.000003495 -0.000089791 0.000000384 17 1 -0.000025033 -0.000129439 -0.000061948 18 1 0.000733157 0.000247327 -0.000121170 19 6 0.000348708 -0.000052072 0.000347971 20 6 -0.000023105 0.000110083 -0.000133379 21 6 0.000177942 -0.000125974 -0.000029418 22 6 -0.000330179 -0.002047026 -0.000254540 23 1 -0.000303364 0.000005527 -0.000031175 24 1 -0.000020689 0.000059329 0.000117498 25 6 -0.000100134 -0.000062822 -0.000047279 26 1 0.000118461 0.000075776 -0.000114015 27 1 0.000018663 -0.000108930 0.000007939 28 1 -0.000017226 0.000075581 0.000157535 29 1 0.000131337 0.000059201 -0.000140909 30 1 -0.000463975 -0.000445338 -0.000511998 ------------------------------------------------------------------- Cartesian Forces: Max 0.006128324 RMS 0.001052497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378952 RMS 0.000371705 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 28 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00005 0.00136 0.00420 0.01469 0.01615 Eigenvalues --- 0.01629 0.01774 0.01788 0.01900 0.02109 Eigenvalues --- 0.02139 0.02157 0.02169 0.02272 0.02327 Eigenvalues --- 0.02393 0.02513 0.02559 0.02617 0.02638 Eigenvalues --- 0.02736 0.03563 0.06480 0.06741 0.06871 Eigenvalues --- 0.07078 0.11981 0.12505 0.12845 0.13306 Eigenvalues --- 0.14311 0.14421 0.14919 0.15100 0.15792 Eigenvalues --- 0.15834 0.15930 0.15989 0.16072 0.16178 Eigenvalues --- 0.18580 0.19202 0.19824 0.20210 0.20733 Eigenvalues --- 0.22096 0.22617 0.22948 0.23177 0.23634 Eigenvalues --- 0.25963 0.27912 0.29784 0.30616 0.31804 Eigenvalues --- 0.31910 0.32492 0.33554 0.34052 0.34205 Eigenvalues --- 0.34457 0.34553 0.34646 0.35259 0.35353 Eigenvalues --- 0.35389 0.35585 0.35708 0.35835 0.35932 Eigenvalues --- 0.35945 0.36271 0.42190 0.42540 0.42998 Eigenvalues --- 0.43463 0.45267 0.46098 0.46256 0.47354 Eigenvalues --- 0.48080 0.50322 0.889701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.02961904D-04 EMin= 4.58887948D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03553275 RMS(Int)= 0.00037173 Iteration 2 RMS(Cart)= 0.00107374 RMS(Int)= 0.00008015 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00008015 Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000863 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000983 Iteration 4 RMS(Cart)= 0.00000398 RMS(Int)= 0.00001070 Iteration 5 RMS(Cart)= 0.00000235 RMS(Int)= 0.00001125 Iteration 6 RMS(Cart)= 0.00000139 RMS(Int)= 0.00001159 Iteration 7 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64411 0.00029 0.00000 0.00088 0.00091 2.64502 R2 2.62473 -0.00039 0.00000 -0.00108 -0.00108 2.62365 R3 2.04870 -0.00052 0.00000 -0.00127 -0.00127 2.04743 R4 2.80009 0.00005 0.00000 -0.00225 -0.00225 2.79784 R5 2.64389 0.00038 0.00000 0.00189 0.00192 2.64581 R6 2.64507 0.00041 0.00000 0.00114 0.00117 2.64625 R7 2.65070 0.00047 0.00000 0.00203 0.00207 2.65276 R8 2.62296 -0.00037 0.00000 -0.00110 -0.00110 2.62185 R9 2.04776 -0.00044 0.00000 -0.00107 -0.00107 2.04668 R10 2.64172 -0.00003 0.00000 -0.00006 -0.00010 2.64162 R11 2.04600 -0.00012 0.00000 -0.00032 -0.00032 2.04567 R12 2.64420 -0.00014 0.00000 -0.00004 -0.00008 2.64412 R13 2.82722 -0.00016 0.00000 -0.00123 -0.00123 2.82599 R14 2.61525 -0.00032 0.00000 -0.00115 -0.00115 2.61410 R15 2.04576 -0.00006 0.00000 -0.00014 -0.00014 2.04562 R16 2.04767 -0.00016 0.00000 -0.00067 -0.00067 2.04701 R17 2.29921 -0.00010 0.00000 0.00005 0.00005 2.29926 R18 2.86591 -0.00008 0.00000 -0.00017 -0.00017 2.86574 R19 2.06595 -0.00010 0.00000 -0.00025 -0.00025 2.06570 R20 2.05564 -0.00000 0.00000 -0.00003 -0.00003 2.05561 R21 2.06593 -0.00009 0.00000 -0.00027 -0.00027 2.06567 R22 2.63819 -0.00011 0.00000 -0.00027 -0.00030 2.63790 R23 2.05048 -0.00019 0.00000 -0.00054 -0.00054 2.04994 R24 2.63874 -0.00032 0.00000 -0.00035 -0.00038 2.63836 R25 2.84848 -0.00002 0.00000 -0.00047 -0.00047 2.84801 R26 2.62405 -0.00025 0.00000 -0.00108 -0.00108 2.62297 R27 2.05032 -0.00011 0.00000 -0.00031 -0.00031 2.05001 R28 2.04830 -0.00023 0.00000 -0.00085 -0.00085 2.04746 R29 2.06309 -0.00018 0.00000 -0.00052 -0.00052 2.06257 R30 2.06907 -0.00011 0.00000 -0.00034 -0.00034 2.06873 R31 2.06334 -0.00017 0.00000 -0.00047 -0.00047 2.06286 A1 2.11140 0.00025 0.00000 0.00223 0.00228 2.11368 A2 2.08584 0.00030 0.00000 0.00271 0.00269 2.08852 A3 2.08555 -0.00055 0.00000 -0.00508 -0.00510 2.08044 A4 2.11247 0.00136 0.00000 0.00619 0.00581 2.11828 A5 2.05609 -0.00071 0.00000 -0.00407 -0.00433 2.05176 A6 2.11351 -0.00059 0.00000 0.00002 -0.00036 2.11315 A7 2.10976 0.00130 0.00000 0.00574 0.00530 2.11506 A8 2.11215 -0.00061 0.00000 0.00034 -0.00010 2.11204 A9 2.05990 -0.00063 0.00000 -0.00354 -0.00383 2.05607 A10 2.11144 0.00019 0.00000 0.00181 0.00187 2.11331 A11 2.08428 0.00035 0.00000 0.00290 0.00287 2.08714 A12 2.08720 -0.00054 0.00000 -0.00482 -0.00486 2.08235 A13 2.10711 0.00022 0.00000 0.00117 0.00116 2.10826 A14 2.07467 -0.00009 0.00000 -0.00075 -0.00074 2.07393 A15 2.10139 -0.00013 0.00000 -0.00045 -0.00044 2.10095 A16 2.06747 -0.00016 0.00000 -0.00163 -0.00168 2.06579 A17 2.14325 0.00008 0.00000 0.00081 0.00083 2.14409 A18 2.07244 0.00008 0.00000 0.00084 0.00087 2.07331 A19 2.10789 0.00004 0.00000 0.00055 0.00053 2.10843 A20 2.06545 -0.00002 0.00000 0.00018 0.00019 2.06564 A21 2.10978 -0.00002 0.00000 -0.00072 -0.00071 2.10907 A22 2.11222 0.00036 0.00000 0.00224 0.00229 2.11451 A23 2.08303 0.00005 0.00000 0.00173 0.00169 2.08471 A24 2.08779 -0.00041 0.00000 -0.00410 -0.00414 2.08365 A25 2.10648 0.00006 0.00000 0.00004 0.00004 2.10653 A26 2.07631 0.00001 0.00000 0.00009 0.00009 2.07640 A27 2.10039 -0.00007 0.00000 -0.00013 -0.00013 2.10025 A28 1.93658 0.00001 0.00000 0.00009 0.00009 1.93667 A29 1.89694 0.00001 0.00000 -0.00003 -0.00003 1.89690 A30 1.93663 -0.00002 0.00000 0.00006 0.00006 1.93670 A31 1.90937 -0.00001 0.00000 -0.00013 -0.00013 1.90924 A32 1.87478 0.00001 0.00000 -0.00002 -0.00002 1.87476 A33 1.90930 0.00001 0.00000 0.00003 0.00003 1.90934 A34 2.11597 0.00021 0.00000 0.00099 0.00097 2.11693 A35 2.08168 -0.00006 0.00000 -0.00060 -0.00060 2.08109 A36 2.08551 -0.00015 0.00000 -0.00041 -0.00040 2.08512 A37 2.05498 -0.00016 0.00000 -0.00160 -0.00165 2.05333 A38 2.11451 0.00008 0.00000 0.00080 0.00082 2.11533 A39 2.11345 0.00008 0.00000 0.00089 0.00091 2.11437 A40 2.11641 0.00002 0.00000 0.00043 0.00042 2.11683 A41 2.08524 -0.00004 0.00000 0.00008 0.00008 2.08533 A42 2.08151 0.00002 0.00000 -0.00050 -0.00049 2.08101 A43 2.11124 0.00040 0.00000 0.00253 0.00257 2.11381 A44 2.08648 0.00000 0.00000 0.00141 0.00137 2.08785 A45 2.08535 -0.00041 0.00000 -0.00406 -0.00410 2.08126 A46 1.94434 0.00001 0.00000 0.00002 0.00002 1.94436 A47 1.93723 0.00002 0.00000 -0.00002 -0.00002 1.93721 A48 1.94459 0.00002 0.00000 0.00009 0.00009 1.94468 A49 1.87404 -0.00001 0.00000 -0.00002 -0.00002 1.87402 A50 1.88705 -0.00002 0.00000 0.00005 0.00005 1.88710 A51 1.87341 -0.00001 0.00000 -0.00012 -0.00012 1.87328 D1 3.11824 0.00055 0.00000 0.02391 0.02393 -3.14101 D2 0.02683 -0.00066 0.00000 -0.02403 -0.02397 0.00286 D3 -0.05384 0.00046 0.00000 0.01884 0.01884 -0.03500 D4 3.13793 -0.00075 0.00000 -0.02909 -0.02906 3.10887 D5 -0.01799 0.00026 0.00000 0.01020 0.01022 -0.00777 D6 3.11703 0.00017 0.00000 0.00642 0.00643 3.12346 D7 -3.12910 0.00033 0.00000 0.01513 0.01516 -3.11394 D8 0.00593 0.00025 0.00000 0.01135 0.01136 0.01729 D9 -0.62832 -0.00127 0.00000 0.00000 0.00000 -0.62832 D10 2.45573 0.00013 0.00000 0.05282 0.05289 2.50862 D11 2.46143 -0.00002 0.00000 0.04941 0.04948 2.51091 D12 -0.73770 0.00138 0.00000 0.10222 0.10237 -0.63533 D13 -0.02157 0.00066 0.00000 0.02346 0.02340 0.00183 D14 3.10410 0.00052 0.00000 0.01432 0.01422 3.11832 D15 -3.11294 -0.00061 0.00000 -0.02469 -0.02454 -3.13749 D16 0.01273 -0.00075 0.00000 -0.03383 -0.03372 -0.02099 D17 3.11323 0.00064 0.00000 0.02684 0.02686 3.14009 D18 -0.05308 0.00056 0.00000 0.02152 0.02152 -0.03156 D19 0.02749 -0.00071 0.00000 -0.02455 -0.02450 0.00300 D20 -3.13881 -0.00080 0.00000 -0.02987 -0.02984 3.11453 D21 -3.11268 -0.00070 0.00000 -0.02776 -0.02763 -3.14030 D22 0.01019 -0.00084 0.00000 -0.03612 -0.03601 -0.02583 D23 -0.02702 0.00072 0.00000 0.02388 0.02382 -0.00320 D24 3.09584 0.00058 0.00000 0.01553 0.01543 3.11127 D25 -0.01162 0.00027 0.00000 0.01041 0.01043 -0.00119 D26 3.12393 0.00019 0.00000 0.00655 0.00656 3.13049 D27 -3.12846 0.00035 0.00000 0.01563 0.01565 -3.11280 D28 0.00709 0.00027 0.00000 0.01177 0.01178 0.01887 D29 -0.00545 0.00016 0.00000 0.00494 0.00494 -0.00051 D30 -3.14101 0.00000 0.00000 -0.00046 -0.00047 -3.14147 D31 -3.14090 0.00024 0.00000 0.00886 0.00887 -3.13203 D32 0.00672 0.00008 0.00000 0.00346 0.00347 0.01019 D33 0.00593 -0.00015 0.00000 -0.00562 -0.00563 0.00031 D34 -3.12374 -0.00019 0.00000 -0.00700 -0.00699 -3.13073 D35 -3.14145 0.00000 0.00000 -0.00044 -0.00045 3.14129 D36 0.01207 -0.00004 0.00000 -0.00182 -0.00181 0.01026 D37 3.13578 0.00009 0.00000 0.00405 0.00405 3.13984 D38 -0.00573 0.00008 0.00000 0.00408 0.00409 -0.00164 D39 0.00024 -0.00007 0.00000 -0.00136 -0.00136 -0.00112 D40 -3.14127 -0.00008 0.00000 -0.00133 -0.00133 3.14059 D41 0.01062 -0.00029 0.00000 -0.00904 -0.00903 0.00160 D42 -3.11219 -0.00016 0.00000 -0.00072 -0.00071 -3.11290 D43 3.13999 -0.00025 0.00000 -0.00762 -0.00762 3.13237 D44 0.01718 -0.00011 0.00000 0.00070 0.00070 0.01788 D45 1.04247 0.00001 0.00000 -0.00006 -0.00006 1.04240 D46 -3.14053 0.00000 0.00000 -0.00020 -0.00020 -3.14073 D47 -1.04039 0.00001 0.00000 -0.00014 -0.00014 -1.04053 D48 -2.09904 0.00000 0.00000 -0.00003 -0.00003 -2.09908 D49 0.00114 -0.00001 0.00000 -0.00016 -0.00016 0.00098 D50 2.10128 -0.00000 0.00000 -0.00010 -0.00010 2.10118 D51 0.00292 0.00014 0.00000 0.00471 0.00471 0.00763 D52 -3.11534 0.00001 0.00000 0.00020 0.00020 -3.11514 D53 -3.13208 0.00023 0.00000 0.00850 0.00851 -3.12357 D54 0.03284 0.00010 0.00000 0.00399 0.00400 0.03684 D55 0.00237 -0.00014 0.00000 -0.00527 -0.00528 -0.00292 D56 -3.13236 -0.00017 0.00000 -0.00631 -0.00631 -3.13867 D57 3.12064 -0.00001 0.00000 -0.00077 -0.00078 3.11987 D58 -0.01408 -0.00004 0.00000 -0.00181 -0.00181 -0.01588 D59 -0.50047 0.00006 0.00000 0.00361 0.00361 -0.49686 D60 1.58696 0.00007 0.00000 0.00359 0.00359 1.59055 D61 -2.60943 0.00007 0.00000 0.00347 0.00348 -2.60595 D62 2.66524 -0.00007 0.00000 -0.00102 -0.00102 2.66422 D63 -1.53052 -0.00007 0.00000 -0.00104 -0.00104 -1.53156 D64 0.55628 -0.00006 0.00000 -0.00115 -0.00116 0.55512 D65 0.00729 -0.00027 0.00000 -0.00908 -0.00907 -0.00177 D66 -3.11839 -0.00013 0.00000 0.00001 0.00003 -3.11836 D67 -3.14116 -0.00023 0.00000 -0.00804 -0.00804 3.13399 D68 0.01635 -0.00010 0.00000 0.00105 0.00105 0.01740 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.130089 0.001800 NO RMS Displacement 0.035231 0.001200 NO Predicted change in Energy=-2.587080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094891 -0.033483 2.034287 2 6 0 0.072701 -0.061069 1.262868 3 6 0 1.411664 -0.109487 1.892847 4 6 0 1.676658 0.573636 3.086184 5 6 0 2.931697 0.525384 3.675673 6 6 0 3.968169 -0.209823 3.093200 7 6 0 3.708323 -0.896001 1.901803 8 6 0 2.456611 -0.847508 1.314908 9 1 0 2.273184 -1.409088 0.406960 10 1 0 4.508131 -1.473601 1.456296 11 6 0 5.337372 -0.293606 3.688711 12 8 0 6.210447 -0.947023 3.149100 13 6 0 5.623791 0.449590 4.979195 14 1 0 4.968218 0.104536 5.782982 15 1 0 6.660501 0.275529 5.258852 16 1 0 5.455779 1.522881 4.857968 17 1 0 3.099173 1.075779 4.592665 18 1 0 0.898694 1.172398 3.543645 19 6 0 -2.347780 0.011211 1.437751 20 6 0 -2.489118 0.039522 0.049299 21 6 0 -1.325076 0.011887 -0.721098 22 6 0 -0.070349 -0.038379 -0.129725 23 1 0 0.811796 -0.036695 -0.758786 24 1 0 -1.400258 0.035495 -1.803050 25 6 0 -3.848810 0.122091 -0.595506 26 1 0 -4.616449 -0.331259 0.034172 27 1 0 -4.139278 1.163666 -0.766321 28 1 0 -3.862270 -0.382205 -1.563566 29 1 0 -3.233196 0.014516 2.064467 30 1 0 -1.025129 -0.080574 3.114467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399685 0.000000 3 C 2.511692 1.480554 0.000000 4 C 3.025982 2.509982 1.400333 0.000000 5 C 4.384050 3.786742 2.427351 1.387425 0.000000 6 C 5.175613 4.306613 2.826063 2.421751 1.397883 7 C 4.881838 3.784586 2.427617 2.773130 2.402103 8 C 3.713934 2.510821 1.403782 2.401124 2.771958 9 H 3.985525 2.718798 2.153843 3.386042 3.854907 10 H 5.813937 4.658938 3.411670 3.855509 3.377383 11 C 6.646712 5.801340 4.320904 3.809983 2.541296 12 O 7.446162 6.481876 5.030701 4.782426 3.632555 13 C 7.351634 6.699736 5.251678 4.379353 2.992036 14 H 7.129730 6.665204 5.275228 4.281021 2.960622 15 H 8.404726 7.712347 6.247281 5.445002 4.058677 16 H 7.301145 6.664170 5.273654 4.280424 2.960373 17 H 5.036460 4.641067 3.397287 2.131943 1.082524 18 H 2.776093 2.721332 2.152092 1.083058 2.137560 19 C 1.388374 2.427866 3.788812 4.385174 5.757217 20 C 2.426803 2.836509 4.317056 5.182821 6.540022 21 C 2.765355 2.428008 3.786447 4.880713 6.141286 22 C 2.394296 1.400104 2.508429 3.710615 4.879669 23 H 3.381822 2.152658 2.719613 3.988017 4.947154 24 H 3.850085 3.402761 4.646243 5.801863 7.001588 25 C 3.811048 4.343426 5.823926 6.655038 8.023771 26 H 4.060850 4.854979 6.312052 7.052433 8.424303 27 H 4.306375 4.833048 6.285305 7.001075 8.374808 28 H 4.552422 4.855497 6.311541 7.294761 8.627360 29 H 2.139057 3.402533 4.649683 5.046106 6.392408 30 H 1.083454 2.152680 2.726014 2.780008 4.042105 6 7 8 9 10 6 C 0.000000 7 C 1.399210 0.000000 8 C 2.419457 1.383321 0.000000 9 H 3.395158 2.134815 1.083230 0.000000 10 H 2.137323 1.082493 2.149585 2.469870 0.000000 11 C 1.495450 2.491932 3.773663 4.626385 2.657763 12 O 2.361017 2.796244 4.179168 4.820257 2.457794 13 C 2.594780 3.866520 5.014029 5.965449 4.165835 14 H 2.886841 4.201424 5.213276 6.201281 4.628435 15 H 3.489165 4.621431 5.872700 6.754802 4.706547 16 H 2.886113 4.200417 5.212199 6.207803 4.631232 17 H 2.157851 3.391124 3.854298 4.937302 4.280340 18 H 3.396338 3.855896 3.387388 4.288600 4.938256 19 C 6.533037 6.141234 4.882075 4.942984 7.014879 20 C 7.143112 6.535690 5.181585 4.990582 7.295935 21 C 6.528128 5.747953 4.380072 4.029784 6.401095 22 C 5.169745 4.375041 3.021123 2.767494 5.053494 23 H 4.983017 4.025792 2.768220 2.319069 4.542486 24 H 7.270038 6.378966 5.037538 4.523841 6.914460 25 C 8.649964 8.023921 6.659440 6.389699 8.751833 26 H 9.114168 8.550368 7.206593 6.983390 9.305125 27 H 9.083671 8.540840 7.202923 7.008233 9.309828 28 H 9.112133 8.341861 6.959194 6.525432 8.965173 29 H 7.277931 7.002869 5.803346 5.924036 7.906485 30 H 4.995016 4.953891 3.993634 4.469274 5.941971 11 12 13 14 15 11 C 0.000000 12 O 1.216714 0.000000 13 C 1.516484 2.375698 0.000000 14 H 2.163507 3.096166 1.093120 0.000000 15 H 2.130711 2.479564 1.087784 1.779824 0.000000 16 H 2.163517 3.096801 1.093105 1.762121 1.779874 17 H 2.775227 3.981913 2.629679 2.419401 3.710427 18 H 4.676758 5.732567 4.990971 4.766129 6.078218 19 C 8.013818 8.780101 8.733838 8.509616 9.788759 20 C 8.637721 9.287866 9.502174 9.406976 10.531413 21 C 7.995495 8.525376 8.998426 9.050811 9.979917 22 C 6.624881 7.143160 7.665664 7.769665 8.627842 23 H 6.350360 6.726492 7.504411 7.751807 8.397428 24 H 8.698471 9.133015 9.772798 9.905056 10.719324 25 C 10.144617 10.786738 10.996122 10.882344 12.030905 26 H 10.603566 11.282891 11.398486 11.185016 12.443275 27 H 10.572504 11.265094 11.350699 11.267725 12.398659 28 H 10.593757 11.134984 11.553569 11.497226 12.558134 29 H 8.728559 9.554233 9.334406 9.005479 10.399878 30 H 6.391913 7.287352 6.925779 6.563189 7.987122 16 17 18 19 20 16 H 0.000000 17 H 2.413271 0.000000 18 H 4.755765 2.439649 0.000000 19 C 8.653239 6.384049 4.040141 0.000000 20 C 9.404521 7.276331 4.997112 1.395915 0.000000 21 C 8.910054 6.995850 4.947724 2.388839 1.396162 22 C 7.606096 5.795531 3.987314 2.765163 2.426635 23 H 7.452970 5.925176 4.469940 3.848375 3.399241 24 H 9.674022 7.888741 5.929998 3.376563 2.148681 25 C 10.875567 8.723595 6.385492 2.529728 1.507101 26 H 11.320628 9.071408 6.707771 2.689643 2.159455 27 H 11.127748 9.006755 6.630011 3.065217 2.156842 28 H 11.475691 9.406731 7.153124 3.384725 2.159800 29 H 9.250788 6.900504 4.538851 1.084779 2.148297 30 H 6.900219 4.531235 2.335643 2.137570 3.398961 21 22 23 24 25 21 C 0.000000 22 C 1.388015 0.000000 23 H 2.137756 1.083467 0.000000 24 H 1.084818 2.138722 2.447219 0.000000 25 C 2.529259 3.810442 4.666168 2.731495 0.000000 26 H 3.394307 4.558472 5.493760 3.722066 1.091463 27 H 3.041114 4.290262 5.094513 3.138441 1.094727 28 H 2.702299 4.068511 4.755412 2.508651 1.091621 29 H 3.376433 3.849789 4.933086 4.279929 2.732400 30 H 3.848386 3.382035 4.286992 4.933170 4.666706 26 27 28 29 30 26 H 0.000000 27 H 1.761613 0.000000 28 H 1.767526 1.761264 0.000000 29 H 2.480937 3.186674 3.703478 0.000000 30 H 4.737999 5.128993 5.479447 2.446855 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342949 0.2020935 0.1885999 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4661095182 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.33D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.006640 0.009323 0.004301 Rot= 0.999999 -0.000995 -0.000610 -0.000899 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.459106526 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0043 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 0.000069595 -0.000417114 0.000055753 2 6 0.000024042 0.000810251 -0.000291435 3 6 -0.000050523 -0.000810202 0.000300676 4 6 -0.000002380 0.000329684 -0.000285538 5 6 0.000016913 -0.000034981 -0.000010621 6 6 0.000031326 0.000057406 0.000040221 7 6 -0.000070964 -0.000049423 0.000004594 8 6 0.000007430 0.000058899 0.000040322 9 1 0.000085428 0.000005795 0.000075910 10 1 0.000002149 0.000012809 0.000007154 11 6 -0.000006184 -0.000004870 -0.000011329 12 8 0.000032476 0.000004034 0.000020458 13 6 -0.000002196 -0.000018435 0.000009470 14 1 0.000003031 -0.000002222 -0.000013355 15 1 0.000007828 0.000006117 0.000003704 16 1 0.000002917 0.000001471 -0.000009540 17 1 -0.000003766 -0.000004021 0.000012638 18 1 -0.000010025 -0.000021366 0.000026773 19 6 0.000022680 0.000033117 -0.000008945 20 6 -0.000028374 -0.000016700 0.000009857 21 6 0.000022673 0.000021824 -0.000004326 22 6 -0.000042620 0.000010825 0.000046808 23 1 -0.000110598 0.000007363 -0.000020072 24 1 -0.000017827 -0.000010748 -0.000001134 25 6 0.000023536 -0.000016904 -0.000005020 26 1 -0.000007299 0.000005002 0.000003432 27 1 -0.000006911 0.000008266 0.000000924 28 1 0.000000205 0.000000927 -0.000002720 29 1 -0.000007306 0.000008154 -0.000002342 30 1 0.000014742 0.000025038 0.000007684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810251 RMS 0.000146222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464768 RMS 0.000085452 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 28 out of 31 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= -2.49D-04 DEPred=-2.59D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.0492D+00 5.0335D-01 Trust test= 9.61D-01 RLast= 1.68D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00136 0.00420 0.01479 0.01612 Eigenvalues --- 0.01628 0.01773 0.01789 0.01898 0.02109 Eigenvalues --- 0.02140 0.02157 0.02168 0.02271 0.02332 Eigenvalues --- 0.02393 0.02512 0.02560 0.02618 0.02638 Eigenvalues --- 0.02736 0.03563 0.06480 0.06741 0.06871 Eigenvalues --- 0.07077 0.11942 0.12503 0.12859 0.13304 Eigenvalues --- 0.14328 0.14427 0.14920 0.15103 0.15789 Eigenvalues --- 0.15835 0.15928 0.15989 0.16072 0.16180 Eigenvalues --- 0.18655 0.19283 0.20174 0.20335 0.20759 Eigenvalues --- 0.22103 0.22656 0.22950 0.23181 0.23666 Eigenvalues --- 0.25965 0.27912 0.29788 0.30626 0.31813 Eigenvalues --- 0.31945 0.32511 0.33550 0.34052 0.34205 Eigenvalues --- 0.34457 0.34551 0.34646 0.35258 0.35354 Eigenvalues --- 0.35388 0.35585 0.35707 0.35837 0.35922 Eigenvalues --- 0.35963 0.36259 0.42201 0.42539 0.42986 Eigenvalues --- 0.43440 0.45280 0.46107 0.46258 0.47352 Eigenvalues --- 0.48079 0.50327 0.889701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18177932D-06 EMin= 4.58899941D-05 Quartic linear search produced a step of -0.01397. Iteration 1 RMS(Cart)= 0.00464111 RMS(Int)= 0.00000790 Iteration 2 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64502 -0.00003 -0.00001 0.00026 0.00025 2.64527 R2 2.62365 -0.00001 0.00002 -0.00017 -0.00016 2.62349 R3 2.04743 0.00001 0.00002 -0.00005 -0.00003 2.04740 R4 2.79784 0.00014 0.00003 0.00033 0.00036 2.79820 R5 2.64581 0.00002 -0.00003 -0.00032 -0.00035 2.64547 R6 2.64625 -0.00004 -0.00002 0.00011 0.00010 2.64634 R7 2.65276 0.00000 -0.00003 -0.00024 -0.00027 2.65249 R8 2.62185 0.00003 0.00002 -0.00000 0.00001 2.62186 R9 2.04668 0.00001 0.00001 -0.00004 -0.00002 2.04666 R10 2.64162 -0.00004 0.00000 -0.00002 -0.00002 2.64160 R11 2.04567 0.00001 0.00000 0.00003 0.00004 2.04571 R12 2.64412 0.00002 0.00000 0.00001 0.00001 2.64413 R13 2.82599 0.00004 0.00002 0.00006 0.00007 2.82606 R14 2.61410 0.00001 0.00002 0.00006 0.00007 2.61417 R15 2.04562 -0.00001 0.00000 -0.00002 -0.00002 2.04560 R16 2.04701 -0.00008 0.00001 -0.00020 -0.00019 2.04682 R17 2.29926 0.00001 -0.00000 0.00002 0.00002 2.29928 R18 2.86574 -0.00001 0.00000 -0.00009 -0.00009 2.86565 R19 2.06570 -0.00001 0.00000 -0.00004 -0.00004 2.06566 R20 2.05561 0.00001 0.00000 0.00002 0.00002 2.05563 R21 2.06567 0.00000 0.00000 0.00002 0.00002 2.06569 R22 2.63790 -0.00003 0.00000 0.00005 0.00005 2.63795 R23 2.04994 0.00000 0.00001 0.00003 0.00003 2.04997 R24 2.63836 -0.00001 0.00001 -0.00012 -0.00011 2.63825 R25 2.84801 -0.00001 0.00001 -0.00005 -0.00004 2.84796 R26 2.62297 0.00001 0.00002 0.00015 0.00017 2.62314 R27 2.05001 0.00000 0.00000 -0.00001 -0.00001 2.05000 R28 2.04746 -0.00008 0.00001 -0.00019 -0.00018 2.04727 R29 2.06257 0.00001 0.00001 0.00006 0.00007 2.06263 R30 2.06873 0.00001 0.00000 0.00004 0.00004 2.06878 R31 2.06286 0.00000 0.00001 -0.00007 -0.00006 2.06280 A1 2.11368 0.00004 -0.00003 0.00019 0.00016 2.11384 A2 2.08852 -0.00003 -0.00004 -0.00013 -0.00017 2.08835 A3 2.08044 -0.00000 0.00007 -0.00003 0.00004 2.08048 A4 2.11828 -0.00043 -0.00008 -0.00220 -0.00227 2.11601 A5 2.05176 -0.00003 0.00006 -0.00013 -0.00007 2.05169 A6 2.11315 0.00046 0.00001 0.00233 0.00234 2.11549 A7 2.11506 -0.00039 -0.00007 -0.00173 -0.00180 2.11326 A8 2.11204 0.00045 0.00000 0.00203 0.00203 2.11408 A9 2.05607 -0.00006 0.00005 -0.00029 -0.00023 2.05584 A10 2.11331 0.00005 -0.00003 0.00029 0.00027 2.11358 A11 2.08714 -0.00002 -0.00004 0.00007 0.00003 2.08718 A12 2.08235 -0.00003 0.00007 -0.00034 -0.00027 2.08208 A13 2.10826 0.00001 -0.00002 0.00002 -0.00000 2.10826 A14 2.07393 -0.00001 0.00001 -0.00011 -0.00010 2.07383 A15 2.10095 -0.00000 0.00001 0.00010 0.00010 2.10105 A16 2.06579 -0.00006 0.00002 -0.00037 -0.00035 2.06544 A17 2.14409 0.00003 -0.00001 0.00020 0.00019 2.14428 A18 2.07331 0.00003 -0.00001 0.00017 0.00016 2.07347 A19 2.10843 0.00005 -0.00001 0.00036 0.00036 2.10878 A20 2.06564 -0.00003 -0.00000 -0.00017 -0.00017 2.06546 A21 2.10907 -0.00001 0.00001 -0.00019 -0.00018 2.10890 A22 2.11451 0.00000 -0.00003 -0.00001 -0.00004 2.11447 A23 2.08471 0.00008 -0.00002 0.00071 0.00069 2.08540 A24 2.08365 -0.00008 0.00006 -0.00073 -0.00067 2.08298 A25 2.10653 0.00005 -0.00000 0.00021 0.00021 2.10674 A26 2.07640 -0.00001 -0.00000 -0.00013 -0.00013 2.07627 A27 2.10025 -0.00003 0.00000 -0.00008 -0.00008 2.10017 A28 1.93667 -0.00001 -0.00000 -0.00009 -0.00009 1.93657 A29 1.89690 0.00001 0.00000 0.00016 0.00016 1.89706 A30 1.93670 -0.00001 -0.00000 -0.00011 -0.00011 1.93658 A31 1.90924 0.00000 0.00000 0.00008 0.00009 1.90932 A32 1.87476 0.00001 0.00000 0.00003 0.00003 1.87479 A33 1.90934 -0.00000 -0.00000 -0.00007 -0.00007 1.90926 A34 2.11693 0.00000 -0.00001 -0.00008 -0.00009 2.11684 A35 2.08109 0.00001 0.00001 0.00005 0.00005 2.08114 A36 2.08512 -0.00001 0.00001 0.00003 0.00003 2.08515 A37 2.05333 -0.00002 0.00002 -0.00011 -0.00008 2.05325 A38 2.11533 0.00002 -0.00001 -0.00002 -0.00003 2.11530 A39 2.11437 -0.00000 -0.00001 0.00012 0.00011 2.11448 A40 2.11683 0.00002 -0.00001 0.00018 0.00017 2.11700 A41 2.08533 -0.00003 -0.00000 -0.00020 -0.00020 2.08512 A42 2.08101 0.00001 0.00001 0.00002 0.00003 2.08105 A43 2.11381 -0.00001 -0.00004 -0.00005 -0.00008 2.11373 A44 2.08785 0.00008 -0.00002 0.00075 0.00074 2.08859 A45 2.08126 -0.00008 0.00006 -0.00071 -0.00065 2.08060 A46 1.94436 0.00000 -0.00000 0.00003 0.00003 1.94439 A47 1.93721 0.00000 0.00000 -0.00004 -0.00004 1.93717 A48 1.94468 0.00000 -0.00000 0.00003 0.00003 1.94471 A49 1.87402 -0.00001 0.00000 -0.00025 -0.00025 1.87377 A50 1.88710 0.00000 -0.00000 0.00008 0.00008 1.88718 A51 1.87328 -0.00000 0.00000 0.00014 0.00015 1.87343 D1 -3.14101 0.00005 -0.00033 0.00014 -0.00019 -3.14120 D2 0.00286 -0.00006 0.00033 -0.00133 -0.00099 0.00187 D3 -0.03500 0.00008 -0.00026 0.00095 0.00068 -0.03432 D4 3.10887 -0.00003 0.00041 -0.00053 -0.00012 3.10875 D5 -0.00777 0.00004 -0.00014 0.00108 0.00094 -0.00683 D6 3.12346 0.00003 -0.00009 0.00066 0.00057 3.12403 D7 -3.11394 0.00001 -0.00021 0.00028 0.00007 -3.11387 D8 0.01729 -0.00000 -0.00016 -0.00014 -0.00030 0.01699 D9 -0.62832 -0.00031 -0.00000 0.00000 0.00000 -0.62832 D10 2.50862 -0.00020 -0.00074 0.00097 0.00023 2.50886 D11 2.51091 -0.00019 -0.00069 0.00152 0.00083 2.51174 D12 -0.63533 -0.00008 -0.00143 0.00249 0.00106 -0.63427 D13 0.00183 0.00005 -0.00033 0.00095 0.00062 0.00246 D14 3.11832 0.00004 -0.00020 0.00077 0.00057 3.11890 D15 -3.13749 -0.00006 0.00034 -0.00051 -0.00017 -3.13766 D16 -0.02099 -0.00007 0.00047 -0.00069 -0.00022 -0.02122 D17 3.14009 0.00005 -0.00038 -0.00032 -0.00070 3.13939 D18 -0.03156 0.00008 -0.00030 0.00077 0.00047 -0.03110 D19 0.00300 -0.00006 0.00034 -0.00127 -0.00093 0.00207 D20 3.11453 -0.00003 0.00042 -0.00018 0.00024 3.11477 D21 -3.14030 -0.00005 0.00039 0.00036 0.00075 -3.13956 D22 -0.02583 -0.00007 0.00050 -0.00049 0.00001 -0.02581 D23 -0.00320 0.00006 -0.00033 0.00130 0.00096 -0.00224 D24 3.11127 0.00004 -0.00022 0.00044 0.00023 3.11150 D25 -0.00119 0.00003 -0.00015 0.00084 0.00070 -0.00049 D26 3.13049 0.00003 -0.00009 0.00079 0.00070 3.13119 D27 -3.11280 -0.00000 -0.00022 -0.00025 -0.00047 -3.11327 D28 0.01887 -0.00001 -0.00016 -0.00030 -0.00047 0.01841 D29 -0.00051 -0.00000 -0.00007 -0.00039 -0.00046 -0.00097 D30 -3.14147 -0.00000 0.00001 -0.00011 -0.00010 -3.14157 D31 -3.13203 0.00000 -0.00012 -0.00034 -0.00047 -3.13250 D32 0.01019 0.00000 -0.00005 -0.00006 -0.00010 0.01009 D33 0.00031 0.00000 0.00008 0.00042 0.00050 0.00080 D34 -3.13073 -0.00001 0.00010 -0.00018 -0.00008 -3.13081 D35 3.14129 0.00000 0.00001 0.00015 0.00015 3.14145 D36 0.01026 -0.00001 0.00003 -0.00045 -0.00043 0.00983 D37 3.13984 0.00000 -0.00006 0.00042 0.00036 3.14020 D38 -0.00164 0.00000 -0.00006 0.00043 0.00037 -0.00127 D39 -0.00112 0.00000 0.00002 0.00070 0.00072 -0.00040 D40 3.14059 0.00000 0.00002 0.00071 0.00073 3.14132 D41 0.00160 -0.00003 0.00013 -0.00090 -0.00077 0.00083 D42 -3.11290 -0.00001 0.00001 -0.00007 -0.00006 -3.11295 D43 3.13237 -0.00002 0.00011 -0.00028 -0.00017 3.13219 D44 0.01788 0.00000 -0.00001 0.00055 0.00054 0.01841 D45 1.04240 -0.00000 0.00000 -0.00009 -0.00009 1.04231 D46 -3.14073 0.00000 0.00000 0.00006 0.00006 -3.14066 D47 -1.04053 -0.00000 0.00000 0.00001 0.00001 -1.04052 D48 -2.09908 -0.00000 0.00000 -0.00008 -0.00008 -2.09915 D49 0.00098 0.00000 0.00000 0.00007 0.00007 0.00105 D50 2.10118 0.00000 0.00000 0.00002 0.00002 2.10120 D51 0.00763 -0.00000 -0.00007 -0.00039 -0.00046 0.00717 D52 -3.11514 -0.00001 -0.00000 -0.00036 -0.00036 -3.11550 D53 -3.12357 0.00001 -0.00012 0.00003 -0.00009 -3.12366 D54 0.03684 0.00000 -0.00006 0.00007 0.00001 0.03685 D55 -0.00292 -0.00001 0.00007 0.00001 0.00009 -0.00283 D56 -3.13867 -0.00002 0.00009 -0.00040 -0.00031 -3.13897 D57 3.11987 -0.00000 0.00001 -0.00003 -0.00002 3.11985 D58 -0.01588 -0.00001 0.00003 -0.00044 -0.00041 -0.01629 D59 -0.49686 0.00001 -0.00005 -0.00814 -0.00819 -0.50504 D60 1.59055 0.00000 -0.00005 -0.00846 -0.00851 1.58204 D61 -2.60595 0.00000 -0.00005 -0.00828 -0.00833 -2.61428 D62 2.66422 0.00000 0.00001 -0.00810 -0.00808 2.65613 D63 -1.53156 -0.00000 0.00001 -0.00842 -0.00840 -1.53997 D64 0.55512 -0.00000 0.00002 -0.00824 -0.00822 0.54690 D65 -0.00177 -0.00002 0.00013 -0.00031 -0.00018 -0.00196 D66 -3.11836 -0.00001 -0.00000 -0.00015 -0.00015 -3.11851 D67 3.13399 -0.00001 0.00011 0.00010 0.00021 3.13420 D68 0.01740 -0.00000 -0.00001 0.00025 0.00024 0.01764 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.022586 0.001800 NO RMS Displacement 0.004642 0.001200 NO Predicted change in Energy=-2.137983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090893 -0.032892 2.032104 2 6 0 0.075060 -0.061453 1.258009 3 6 0 1.414136 -0.110689 1.888130 4 6 0 1.677217 0.573419 3.081385 5 6 0 2.931041 0.525432 3.673490 6 6 0 3.968748 -0.209909 3.093413 7 6 0 3.710785 -0.896796 1.902010 8 6 0 2.460269 -0.848534 1.312463 9 1 0 2.279342 -1.410927 0.404636 10 1 0 4.511446 -1.474484 1.458179 11 6 0 5.336874 -0.293488 3.691521 12 8 0 6.211227 -0.946739 3.153755 13 6 0 5.620560 0.449813 4.982492 14 1 0 4.963372 0.104667 5.784891 15 1 0 6.656755 0.276138 5.264328 16 1 0 5.452522 1.523054 4.860756 17 1 0 3.096485 1.076184 4.590660 18 1 0 0.898343 1.172016 3.537483 19 6 0 -2.345091 0.012797 1.438596 20 6 0 -2.489628 0.040064 0.050426 21 6 0 -1.327380 0.010905 -0.722513 22 6 0 -0.071195 -0.039926 -0.134085 23 1 0 0.808941 -0.039541 -0.765791 24 1 0 -1.405193 0.033386 -1.804298 25 6 0 -3.850738 0.123257 -0.591246 26 1 0 -4.616029 -0.336243 0.036893 27 1 0 -4.144380 1.165198 -0.754369 28 1 0 -3.864712 -0.374574 -1.562602 29 1 0 -3.229040 0.017374 2.067401 30 1 0 -1.018536 -0.079192 3.112131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399817 0.000000 3 C 2.510369 1.480743 0.000000 4 C 3.021761 2.508918 1.400383 0.000000 5 C 4.379706 3.786239 2.427583 1.387431 0.000000 6 C 5.172783 4.307151 2.826410 2.421747 1.397874 7 C 4.880508 3.785634 2.427499 2.772698 2.401848 8 C 3.714015 2.512306 1.403639 2.400876 2.771977 9 H 3.988247 2.721797 2.154055 3.386025 3.854815 10 H 5.813242 4.660284 3.411470 3.855069 3.377121 11 C 6.643626 5.801940 4.321286 3.810103 2.541454 12 O 7.444070 6.483065 5.031190 4.782611 3.632772 13 C 7.347203 6.699682 5.251975 4.379434 2.992109 14 H 7.124356 6.664521 5.275243 4.281061 2.960646 15 H 8.400525 7.712539 6.247672 5.445127 4.058800 16 H 7.296473 6.663898 5.273915 4.280291 2.960189 17 H 5.030943 4.640020 3.397445 2.131901 1.082543 18 H 2.770384 2.719419 2.152147 1.083046 2.137388 19 C 1.388291 2.428015 3.788022 4.380869 5.752835 20 C 2.426692 2.836581 4.317321 5.180134 6.538030 21 C 2.765097 2.427868 3.787632 4.879925 6.141965 22 C 2.394203 1.399921 2.510094 3.711116 4.881668 23 H 3.381956 2.152865 2.722980 3.991289 4.952748 24 H 3.849826 3.402627 4.647946 5.801964 7.003656 25 C 3.810917 4.343472 5.824168 6.652004 8.021361 26 H 4.061955 4.855199 6.311961 7.049920 8.421733 27 H 4.303909 4.833013 6.285522 6.996728 8.371190 28 H 4.553321 4.855481 6.312165 7.292345 8.626061 29 H 2.139029 3.402706 4.648400 5.040706 6.386254 30 H 1.083437 2.152681 2.723429 2.773794 4.034830 6 7 8 9 10 6 C 0.000000 7 C 1.399215 0.000000 8 C 2.419739 1.383360 0.000000 9 H 3.395005 2.134358 1.083129 0.000000 10 H 2.137209 1.082483 2.149506 2.469065 0.000000 11 C 1.495489 2.492087 3.773970 4.626098 2.657800 12 O 2.361202 2.796708 4.179676 4.820046 2.458200 13 C 2.594674 3.866519 5.014206 5.965137 4.165794 14 H 2.886570 4.201032 5.213130 6.200659 4.628001 15 H 3.489197 4.621655 5.873042 6.754594 4.706782 16 H 2.885870 4.200417 5.212331 6.207602 4.631241 17 H 2.157922 3.390996 3.854333 4.937229 4.280241 18 H 3.396218 3.855461 3.387174 4.288761 4.937811 19 C 6.530894 6.141314 4.883573 4.947872 7.016016 20 C 7.143730 6.538439 5.184962 4.997391 7.300046 21 C 6.531388 5.752838 4.384752 4.037390 6.407316 22 C 5.173662 4.379872 3.025667 2.773966 5.059038 23 H 4.990677 4.033948 2.774976 2.326516 4.551225 24 H 7.275027 6.385545 5.043191 4.532243 6.922720 25 C 8.650553 8.027045 6.663129 6.397138 8.756657 26 H 9.113544 8.551533 7.208573 6.988299 9.307334 27 H 9.084008 8.544693 7.207517 7.017401 9.315934 28 H 9.114203 8.346520 6.963909 6.534023 8.971898 29 H 7.274099 7.001730 5.804134 5.928499 7.906448 30 H 4.989032 4.949681 3.991588 4.469904 5.938275 11 12 13 14 15 11 C 0.000000 12 O 1.216726 0.000000 13 C 1.516437 2.375611 0.000000 14 H 2.163383 3.096042 1.093100 0.000000 15 H 2.130793 2.479606 1.087793 1.779869 0.000000 16 H 2.163403 3.096670 1.093116 1.762133 1.779845 17 H 2.775572 3.982278 2.629987 2.419773 3.710718 18 H 4.676749 5.732635 4.990888 4.765976 6.078149 19 C 8.011371 8.779126 8.729363 8.503666 9.784620 20 C 8.638459 9.290281 9.500965 9.404013 10.530756 21 C 7.999290 8.530717 9.000755 9.051445 9.982937 22 C 6.629236 7.148499 7.669112 7.771875 8.631806 23 H 6.358797 6.735766 7.512250 7.758319 8.405886 24 H 8.704387 9.140722 9.777277 9.907547 10.724710 25 C 10.145343 10.789489 10.994484 10.878602 12.029901 26 H 10.602756 11.283485 11.395815 11.180286 12.440931 27 H 10.572979 11.268199 11.348013 11.262228 12.396760 28 H 10.596300 11.139836 11.553712 11.495668 12.559127 29 H 8.724064 9.551352 9.327389 8.996830 10.393086 30 H 6.385363 7.281748 6.917781 6.554439 7.979242 16 17 18 19 20 16 H 0.000000 17 H 2.413204 0.000000 18 H 4.755504 2.439301 0.000000 19 C 8.648399 6.377855 4.033482 0.000000 20 C 9.402994 7.272684 4.991917 1.395941 0.000000 21 C 8.912158 6.995370 4.944652 2.388751 1.396103 22 C 7.609389 5.796819 3.986128 2.765268 2.426780 23 H 7.460736 5.930368 4.471468 3.848373 3.398986 24 H 9.678343 7.889741 5.927679 3.376418 2.148498 25 C 10.873564 8.719181 6.379660 2.529710 1.507078 26 H 11.318232 9.067227 6.703528 2.691424 2.159484 27 H 11.124667 9.000410 6.621865 3.061791 2.156809 28 H 11.474815 9.403488 7.147692 3.386222 2.159777 29 H 9.243345 6.892037 4.530964 1.084797 2.148357 30 H 6.891986 4.522647 2.328277 2.137505 3.398878 21 22 23 24 25 21 C 0.000000 22 C 1.388104 0.000000 23 H 2.137355 1.083371 0.000000 24 H 1.084813 2.138817 2.446672 0.000000 25 C 2.529266 3.810586 4.665788 2.731348 0.000000 26 H 3.392996 4.557692 5.492052 3.719688 1.091499 27 H 3.044486 4.292774 5.097736 3.144280 1.094749 28 H 2.700444 4.067361 4.752914 2.504812 1.091588 29 H 3.376385 3.849910 4.933103 4.279805 2.732421 30 H 3.848116 3.381850 4.287134 4.932895 4.666621 26 27 28 29 30 26 H 0.000000 27 H 1.761497 0.000000 28 H 1.767577 1.761349 0.000000 29 H 2.484301 3.180839 3.706026 0.000000 30 H 4.739738 5.125351 5.480976 2.446858 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2343058 0.2020718 0.1885730 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4420551757 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.35D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.001348 -0.000814 -0.001057 Rot= 1.000000 0.000145 0.000068 0.000068 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.459108238 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0043 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 -0.000013423 -0.000332892 -0.000030799 2 6 0.000019589 0.000604950 -0.000027427 3 6 -0.000122414 -0.000539482 0.000252230 4 6 0.000098683 0.000271067 -0.000170908 5 6 0.000006603 0.000011423 -0.000001417 6 6 -0.000017997 -0.000013273 0.000003261 7 6 0.000020916 0.000007069 -0.000014829 8 6 -0.000007258 -0.000014957 0.000023997 9 1 -0.000006047 0.000002549 -0.000017765 10 1 0.000003899 -0.000003444 -0.000000948 11 6 0.000013157 -0.000010550 -0.000011194 12 8 -0.000018501 0.000005720 -0.000001367 13 6 -0.000003091 0.000015807 0.000009982 14 1 0.000000288 -0.000000277 0.000003377 15 1 -0.000000939 -0.000004456 -0.000002493 16 1 0.000000523 -0.000001456 0.000000289 17 1 0.000004769 -0.000000039 -0.000002288 18 1 0.000012533 0.000000971 -0.000000784 19 6 0.000003279 -0.000013235 0.000011821 20 6 0.000000339 0.000008460 -0.000011155 21 6 -0.000012251 -0.000010288 -0.000000343 22 6 0.000009662 0.000019439 0.000002436 23 1 0.000018082 -0.000007113 -0.000000282 24 1 0.000003439 -0.000001809 -0.000000721 25 6 0.000000397 0.000009262 0.000013316 26 1 0.000001796 -0.000002580 -0.000002602 27 1 -0.000001131 -0.000001293 -0.000006040 28 1 -0.000001778 -0.000001203 -0.000004052 29 1 -0.000002671 0.000001695 -0.000005126 30 1 -0.000010456 -0.000000062 -0.000008170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604950 RMS 0.000103673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319882 RMS 0.000043720 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 28 out of 31 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= -1.71D-06 DEPred=-2.14D-06 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 2.0492D+00 6.3495D-02 Trust test= 8.01D-01 RLast= 2.12D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00420 0.01489 0.01617 Eigenvalues --- 0.01628 0.01774 0.01789 0.01894 0.02108 Eigenvalues --- 0.02140 0.02157 0.02168 0.02275 0.02341 Eigenvalues --- 0.02388 0.02525 0.02564 0.02618 0.02639 Eigenvalues --- 0.02736 0.03563 0.06482 0.06742 0.06875 Eigenvalues --- 0.07079 0.11894 0.12508 0.12897 0.13304 Eigenvalues --- 0.14352 0.14475 0.14923 0.15109 0.15786 Eigenvalues --- 0.15838 0.15925 0.15989 0.16072 0.16186 Eigenvalues --- 0.18758 0.19282 0.20203 0.20702 0.22008 Eigenvalues --- 0.22470 0.22937 0.23153 0.23331 0.24094 Eigenvalues --- 0.25984 0.27912 0.29779 0.30643 0.31789 Eigenvalues --- 0.32197 0.32312 0.33561 0.34053 0.34206 Eigenvalues --- 0.34456 0.34551 0.34647 0.35257 0.35355 Eigenvalues --- 0.35389 0.35585 0.35707 0.35846 0.35922 Eigenvalues --- 0.36132 0.36260 0.42206 0.42586 0.43004 Eigenvalues --- 0.43373 0.45314 0.46120 0.46276 0.47351 Eigenvalues --- 0.48084 0.50327 0.889811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.60D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41274 0.41239 0.40621 0.40613 0.40586 D62 A39 A38 A49 A51 1 0.40578 -0.00698 0.00691 0.00531 -0.00519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.69886600D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77117 0.22883 Iteration 1 RMS(Cart)= 0.00088172 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64527 -0.00000 -0.00006 -0.00002 -0.00008 2.64519 R2 2.62349 0.00001 0.00004 0.00000 0.00004 2.62353 R3 2.04740 -0.00001 0.00001 -0.00002 -0.00001 2.04739 R4 2.79820 0.00003 -0.00008 0.00016 0.00008 2.79827 R5 2.64547 -0.00000 0.00008 -0.00002 0.00006 2.64553 R6 2.64634 0.00001 -0.00002 0.00000 -0.00002 2.64632 R7 2.65249 0.00000 0.00006 -0.00003 0.00004 2.65253 R8 2.62186 0.00000 -0.00000 0.00002 0.00002 2.62188 R9 2.04666 -0.00001 0.00001 -0.00002 -0.00001 2.04665 R10 2.64160 -0.00000 0.00000 -0.00002 -0.00002 2.64158 R11 2.04571 -0.00000 -0.00001 0.00000 -0.00000 2.04571 R12 2.64413 -0.00001 -0.00000 -0.00000 -0.00000 2.64413 R13 2.82606 -0.00001 -0.00002 0.00000 -0.00001 2.82605 R14 2.61417 -0.00000 -0.00002 0.00001 -0.00001 2.61416 R15 2.04560 0.00001 0.00000 0.00001 0.00001 2.04561 R16 2.04682 0.00001 0.00004 -0.00001 0.00003 2.04685 R17 2.29928 -0.00002 -0.00001 -0.00001 -0.00002 2.29926 R18 2.86565 0.00001 0.00002 0.00003 0.00005 2.86570 R19 2.06566 0.00000 0.00001 -0.00000 0.00000 2.06566 R20 2.05563 -0.00000 -0.00000 0.00000 -0.00000 2.05563 R21 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R22 2.63795 0.00001 -0.00001 0.00000 -0.00001 2.63794 R23 2.04997 -0.00000 -0.00001 0.00000 -0.00000 2.04996 R24 2.63825 -0.00001 0.00003 -0.00002 0.00001 2.63826 R25 2.84796 0.00000 0.00001 -0.00001 -0.00000 2.84796 R26 2.62314 0.00000 -0.00004 0.00002 -0.00002 2.62312 R27 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R28 2.04727 0.00001 0.00004 -0.00001 0.00003 2.04730 R29 2.06263 -0.00000 -0.00002 0.00000 -0.00001 2.06262 R30 2.06878 -0.00000 -0.00001 0.00001 -0.00000 2.06877 R31 2.06280 0.00000 0.00001 0.00001 0.00003 2.06283 A1 2.11384 -0.00000 -0.00004 0.00003 -0.00001 2.11383 A2 2.08835 0.00001 0.00004 0.00004 0.00008 2.08843 A3 2.08048 -0.00001 -0.00001 -0.00006 -0.00007 2.08041 A4 2.11601 0.00011 0.00052 -0.00005 0.00047 2.11647 A5 2.05169 -0.00001 0.00002 -0.00004 -0.00003 2.05166 A6 2.11549 -0.00010 -0.00054 0.00010 -0.00044 2.11505 A7 2.11326 0.00007 0.00041 -0.00015 0.00026 2.11352 A8 2.11408 -0.00007 -0.00047 0.00020 -0.00027 2.11381 A9 2.05584 -0.00000 0.00005 -0.00005 0.00000 2.05584 A10 2.11358 -0.00001 -0.00006 0.00002 -0.00004 2.11354 A11 2.08718 0.00001 -0.00001 0.00006 0.00005 2.08723 A12 2.08208 -0.00000 0.00006 -0.00008 -0.00002 2.08206 A13 2.10826 -0.00000 0.00000 0.00001 0.00001 2.10827 A14 2.07383 0.00000 0.00002 0.00001 0.00003 2.07386 A15 2.10105 -0.00000 -0.00002 -0.00002 -0.00004 2.10101 A16 2.06544 0.00001 0.00008 -0.00002 0.00006 2.06550 A17 2.14428 -0.00000 -0.00004 0.00003 -0.00002 2.14426 A18 2.07347 -0.00001 -0.00004 -0.00000 -0.00004 2.07343 A19 2.10878 -0.00002 -0.00008 0.00000 -0.00008 2.10870 A20 2.06546 0.00001 0.00004 -0.00001 0.00003 2.06549 A21 2.10890 0.00001 0.00004 0.00001 0.00005 2.10895 A22 2.11447 0.00001 0.00001 0.00004 0.00005 2.11452 A23 2.08540 -0.00001 -0.00016 0.00009 -0.00007 2.08533 A24 2.08298 0.00000 0.00015 -0.00012 0.00003 2.08301 A25 2.10674 -0.00002 -0.00005 -0.00000 -0.00005 2.10669 A26 2.07627 0.00001 0.00003 -0.00000 0.00003 2.07630 A27 2.10017 0.00001 0.00002 0.00000 0.00002 2.10020 A28 1.93657 0.00000 0.00002 0.00001 0.00004 1.93661 A29 1.89706 -0.00001 -0.00004 -0.00002 -0.00006 1.89700 A30 1.93658 0.00000 0.00003 -0.00002 0.00000 1.93659 A31 1.90932 -0.00000 -0.00002 0.00001 -0.00001 1.90932 A32 1.87479 -0.00000 -0.00001 0.00002 0.00002 1.87481 A33 1.90926 0.00000 0.00002 -0.00001 0.00001 1.90928 A34 2.11684 0.00000 0.00002 0.00002 0.00004 2.11688 A35 2.08114 0.00000 -0.00001 0.00003 0.00001 2.08116 A36 2.08515 -0.00001 -0.00001 -0.00004 -0.00005 2.08510 A37 2.05325 -0.00000 0.00002 -0.00004 -0.00002 2.05323 A38 2.11530 0.00000 0.00001 0.00003 0.00003 2.11533 A39 2.11448 0.00000 -0.00003 0.00001 -0.00001 2.11446 A40 2.11700 -0.00000 -0.00004 0.00001 -0.00003 2.11697 A41 2.08512 0.00001 0.00005 0.00000 0.00005 2.08517 A42 2.08105 -0.00000 -0.00001 -0.00001 -0.00002 2.08103 A43 2.11373 0.00001 0.00002 0.00003 0.00005 2.11377 A44 2.08859 -0.00002 -0.00017 0.00007 -0.00009 2.08849 A45 2.08060 0.00001 0.00015 -0.00010 0.00005 2.08065 A46 1.94439 -0.00000 -0.00001 0.00001 0.00000 1.94439 A47 1.93717 0.00001 0.00001 0.00004 0.00005 1.93722 A48 1.94471 0.00000 -0.00001 -0.00001 -0.00001 1.94470 A49 1.87377 0.00000 0.00006 0.00000 0.00006 1.87383 A50 1.88718 -0.00000 -0.00002 -0.00002 -0.00003 1.88714 A51 1.87343 -0.00000 -0.00003 -0.00003 -0.00007 1.87336 D1 -3.14120 0.00006 0.00004 -0.00018 -0.00013 -3.14134 D2 0.00187 -0.00005 0.00023 -0.00005 0.00018 0.00204 D3 -0.03432 0.00007 -0.00016 -0.00003 -0.00018 -0.03450 D4 3.10875 -0.00005 0.00003 0.00010 0.00013 3.10888 D5 -0.00683 0.00002 -0.00021 0.00006 -0.00015 -0.00698 D6 3.12403 0.00002 -0.00013 0.00012 -0.00001 3.12401 D7 -3.11387 0.00001 -0.00002 -0.00009 -0.00011 -3.11398 D8 0.01699 0.00001 0.00007 -0.00004 0.00003 0.01702 D9 -0.62832 -0.00032 -0.00000 0.00000 -0.00000 -0.62832 D10 2.50886 -0.00019 -0.00005 0.00004 -0.00001 2.50885 D11 2.51174 -0.00020 -0.00019 -0.00013 -0.00032 2.51142 D12 -0.63427 -0.00007 -0.00024 -0.00009 -0.00033 -0.63460 D13 0.00246 0.00005 -0.00014 -0.00004 -0.00019 0.00227 D14 3.11890 0.00005 -0.00013 0.00012 -0.00001 3.11889 D15 -3.13766 -0.00006 0.00004 0.00008 0.00012 -3.13754 D16 -0.02122 -0.00007 0.00005 0.00025 0.00030 -0.02092 D17 3.13939 0.00007 0.00016 -0.00000 0.00016 3.13955 D18 -0.03110 0.00007 -0.00011 0.00011 -0.00000 -0.03110 D19 0.00207 -0.00005 0.00021 -0.00004 0.00017 0.00224 D20 3.11477 -0.00005 -0.00005 0.00006 0.00001 3.11478 D21 -3.13956 -0.00007 -0.00017 -0.00005 -0.00022 -3.13978 D22 -0.02581 -0.00007 -0.00000 0.00014 0.00013 -0.02568 D23 -0.00224 0.00005 -0.00022 -0.00001 -0.00023 -0.00247 D24 3.11150 0.00005 -0.00005 0.00018 0.00013 3.11163 D25 -0.00049 0.00002 -0.00016 0.00003 -0.00013 -0.00061 D26 3.13119 0.00001 -0.00016 0.00006 -0.00010 3.13109 D27 -3.11327 0.00002 0.00011 -0.00007 0.00003 -3.11324 D28 0.01841 0.00001 0.00011 -0.00005 0.00006 0.01846 D29 -0.00097 0.00001 0.00011 0.00003 0.00013 -0.00084 D30 -3.14157 -0.00000 0.00002 -0.00006 -0.00004 3.14157 D31 -3.13250 0.00002 0.00011 0.00000 0.00011 -3.13239 D32 0.01009 0.00001 0.00002 -0.00009 -0.00006 0.01002 D33 0.00080 -0.00001 -0.00011 -0.00008 -0.00019 0.00061 D34 -3.13081 -0.00002 0.00002 -0.00011 -0.00009 -3.13090 D35 3.14145 -0.00000 -0.00004 0.00001 -0.00003 3.14142 D36 0.00983 -0.00001 0.00010 -0.00002 0.00008 0.00991 D37 3.14020 0.00001 -0.00008 0.00031 0.00023 3.14042 D38 -0.00127 0.00001 -0.00008 0.00031 0.00023 -0.00104 D39 -0.00040 -0.00001 -0.00017 0.00022 0.00005 -0.00035 D40 3.14132 -0.00001 -0.00017 0.00022 0.00005 3.14137 D41 0.00083 -0.00002 0.00018 0.00007 0.00025 0.00107 D42 -3.11295 -0.00002 0.00001 -0.00012 -0.00011 -3.11306 D43 3.13219 -0.00001 0.00004 0.00010 0.00014 3.13233 D44 0.01841 -0.00001 -0.00012 -0.00009 -0.00021 0.01820 D45 1.04231 0.00000 0.00002 -0.00024 -0.00022 1.04209 D46 -3.14066 -0.00000 -0.00001 -0.00023 -0.00024 -3.14091 D47 -1.04052 -0.00000 -0.00000 -0.00026 -0.00027 -1.04079 D48 -2.09915 0.00000 0.00002 -0.00024 -0.00022 -2.09938 D49 0.00105 -0.00000 -0.00002 -0.00023 -0.00025 0.00081 D50 2.10120 -0.00000 -0.00000 -0.00026 -0.00027 2.10093 D51 0.00717 0.00001 0.00011 0.00002 0.00013 0.00730 D52 -3.11550 0.00000 0.00008 -0.00001 0.00007 -3.11543 D53 -3.12366 0.00002 0.00002 -0.00004 -0.00002 -3.12368 D54 0.03685 0.00001 -0.00000 -0.00007 -0.00008 0.03678 D55 -0.00283 -0.00001 -0.00002 -0.00011 -0.00013 -0.00297 D56 -3.13897 -0.00002 0.00007 -0.00011 -0.00004 -3.13901 D57 3.11985 -0.00000 0.00000 -0.00008 -0.00007 3.11977 D58 -0.01629 -0.00001 0.00009 -0.00007 0.00002 -0.01627 D59 -0.50504 0.00000 0.00187 0.00009 0.00196 -0.50308 D60 1.58204 0.00001 0.00195 0.00013 0.00207 1.58411 D61 -2.61428 0.00001 0.00191 0.00011 0.00202 -2.61226 D62 2.65613 -0.00001 0.00185 0.00005 0.00190 2.65803 D63 -1.53997 -0.00000 0.00192 0.00009 0.00201 -1.53796 D64 0.54690 -0.00001 0.00188 0.00007 0.00195 0.54885 D65 -0.00196 -0.00002 0.00004 0.00013 0.00017 -0.00179 D66 -3.11851 -0.00002 0.00004 -0.00004 -0.00000 -3.11851 D67 3.13420 -0.00001 -0.00005 0.00012 0.00007 3.13427 D68 0.01764 -0.00001 -0.00005 -0.00004 -0.00010 0.01754 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004899 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-8.519980D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091665 -0.033232 2.032487 2 6 0 0.074579 -0.061647 1.258901 3 6 0 1.413730 -0.110703 1.888970 4 6 0 1.677122 0.573310 3.082199 5 6 0 2.931180 0.525400 3.673838 6 6 0 3.968716 -0.209865 3.093382 7 6 0 3.710481 -0.896662 1.901988 8 6 0 2.459720 -0.848524 1.312964 9 1 0 2.278509 -1.410735 0.405063 10 1 0 4.511064 -1.474223 1.457835 11 6 0 5.337068 -0.293298 3.690977 12 8 0 6.211300 -0.946306 3.152738 13 6 0 5.621130 0.449830 4.981994 14 1 0 4.964173 0.104608 5.784553 15 1 0 6.657400 0.276038 5.263480 16 1 0 5.453125 1.523094 4.860446 17 1 0 3.096958 1.076130 4.590958 18 1 0 0.898408 1.171882 3.538584 19 6 0 -2.345630 0.012445 1.438436 20 6 0 -2.489621 0.040028 0.050220 21 6 0 -1.327050 0.011043 -0.722249 22 6 0 -0.071130 -0.039764 -0.133278 23 1 0 0.809328 -0.039246 -0.764562 24 1 0 -1.404368 0.033733 -1.804068 25 6 0 -3.850460 0.123292 -0.592015 26 1 0 -4.616305 -0.334641 0.036580 27 1 0 -4.143237 1.165187 -0.756961 28 1 0 -3.864511 -0.376079 -1.562594 29 1 0 -3.229856 0.016897 2.066848 30 1 0 -1.019850 -0.079677 3.112537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399775 0.000000 3 C 2.510698 1.480783 0.000000 4 C 3.022577 2.509129 1.400373 0.000000 5 C 4.380569 3.786385 2.427557 1.387441 0.000000 6 C 5.173408 4.307156 2.826375 2.421753 1.397864 7 C 4.880897 3.785577 2.427543 2.772772 2.401880 8 C 3.714129 2.512170 1.403658 2.400888 2.771943 9 H 3.987994 2.721467 2.154043 3.386024 3.854800 10 H 5.813541 4.660187 3.411530 3.855149 3.377158 11 C 6.644308 5.801934 4.321244 3.810095 2.541428 12 O 7.444593 6.482945 5.031105 4.782570 3.632719 13 C 7.348100 6.699796 5.251972 4.379460 2.992126 14 H 7.125320 6.664630 5.275185 4.281016 2.960616 15 H 8.401368 7.712601 6.247637 5.445138 4.058801 16 H 7.297519 6.664179 5.274057 4.280473 2.960345 17 H 5.032000 4.640249 3.397436 2.131928 1.082541 18 H 2.771465 2.719787 2.152163 1.083038 2.137380 19 C 1.388312 2.427990 3.788263 4.381673 5.753683 20 C 2.426732 2.836612 4.317391 5.180640 6.538445 21 C 2.765129 2.427922 3.787501 4.880064 6.141878 22 C 2.394175 1.399954 2.509846 3.711002 4.881332 23 H 3.381907 2.152849 2.722432 3.990722 4.951815 24 H 3.849860 3.402670 4.647695 5.801925 7.003297 25 C 3.810965 4.343503 5.824237 6.652558 8.021834 26 H 4.061720 4.855202 6.312116 7.050347 8.422223 27 H 4.304570 4.833094 6.285597 6.997575 8.371899 28 H 4.553112 4.855526 6.312175 7.292815 8.626373 29 H 2.139054 3.402681 4.648744 5.041723 6.387437 30 H 1.083432 2.152689 2.724040 2.775063 4.036312 6 7 8 9 10 6 C 0.000000 7 C 1.399213 0.000000 8 C 2.419678 1.383354 0.000000 9 H 3.394988 2.134384 1.083145 0.000000 10 H 2.137231 1.082488 2.149534 2.469142 0.000000 11 C 1.495482 2.492050 3.773904 4.626086 2.657779 12 O 2.361155 2.796593 4.179555 4.819985 2.458087 13 C 2.594711 3.866531 5.014181 5.965158 4.165804 14 H 2.886560 4.201024 5.213046 6.200642 4.628013 15 H 3.489191 4.621600 5.872966 6.754562 4.706709 16 H 2.886024 4.200536 5.212453 6.207735 4.631323 17 H 2.157887 3.391000 3.854297 4.937213 4.280240 18 H 3.396207 3.855526 3.387199 4.288769 4.937881 19 C 6.531403 6.141485 4.883482 4.947318 7.016039 20 C 7.143766 6.538172 5.184595 4.996567 7.299583 21 C 6.530925 5.752153 4.384128 4.036377 6.406431 22 C 5.173067 4.379174 3.025047 2.773116 5.058242 23 H 4.989446 4.032659 2.773957 2.325402 4.549841 24 H 7.274228 6.384526 5.042365 4.531041 6.921436 25 C 8.650587 8.026717 6.662713 6.396222 8.756084 26 H 9.113845 8.551665 7.208561 6.988005 9.307388 27 H 9.084035 8.544128 7.206849 7.016018 9.314974 28 H 9.114011 8.345948 6.963329 6.532908 8.971019 29 H 7.274931 7.002146 5.804186 5.928047 7.906717 30 H 4.990301 4.950649 3.992117 4.470045 5.939176 11 12 13 14 15 11 C 0.000000 12 O 1.216718 0.000000 13 C 1.516461 2.375641 0.000000 14 H 2.163433 3.096158 1.093102 0.000000 15 H 2.130772 2.479589 1.087793 1.779866 0.000000 16 H 2.163425 3.096616 1.093113 1.762144 1.779850 17 H 2.775498 3.982191 2.629944 2.419714 3.710685 18 H 4.676717 5.732575 4.990882 4.765910 6.078141 19 C 8.011945 8.779469 8.730256 8.504731 9.785448 20 C 8.638476 9.290021 9.501295 9.404562 10.530991 21 C 7.998728 8.529875 9.000452 9.051338 9.982516 22 C 6.628560 7.147632 7.668607 7.771476 8.631213 23 H 6.357420 6.734188 7.511028 7.757212 8.404560 24 H 8.703415 9.139409 9.776574 9.907094 10.723855 25 C 10.145355 10.789171 10.994872 10.879279 12.030182 26 H 10.603110 11.283687 11.396385 11.181131 12.441456 27 H 10.572962 11.267679 11.348578 11.263266 12.397180 28 H 10.596033 11.139187 11.553838 11.495969 12.559107 29 H 8.725033 9.552085 9.328744 8.998396 10.394395 30 H 6.386754 7.283007 6.919384 6.556078 7.980806 16 17 18 19 20 16 H 0.000000 17 H 2.413280 0.000000 18 H 4.755641 2.439321 0.000000 19 C 8.649439 6.378996 4.034686 0.000000 20 C 9.403455 7.273353 4.992846 1.395936 0.000000 21 C 8.911990 6.995458 4.945190 2.388737 1.396109 22 C 7.609021 5.796586 3.986309 2.765205 2.426754 23 H 7.459656 5.929494 4.471222 3.848328 3.399003 24 H 9.677766 7.889543 5.928076 3.376427 2.148534 25 C 10.874073 8.719961 6.380684 2.529729 1.507077 26 H 11.318757 9.067913 6.704155 2.691028 2.159478 27 H 11.125355 9.001589 6.623438 3.062675 2.156844 28 H 11.475219 9.404104 7.148678 3.385873 2.159778 29 H 9.244835 6.893597 4.532390 1.084794 2.148318 30 H 6.893727 4.524348 2.329727 2.137474 3.398874 21 22 23 24 25 21 C 0.000000 22 C 1.388094 0.000000 23 H 2.137389 1.083386 0.000000 24 H 1.084816 2.138800 2.446702 0.000000 25 C 2.529260 3.810559 4.665813 2.731384 0.000000 26 H 3.393304 4.557896 5.492411 3.720245 1.091491 27 H 3.043709 4.292196 5.096923 3.142933 1.094747 28 H 2.700880 4.067653 4.753429 2.505706 1.091601 29 H 3.376355 3.849846 4.933056 4.279800 2.732402 30 H 3.848141 3.381861 4.287123 4.932923 4.666611 26 27 28 29 30 26 H 0.000000 27 H 1.761529 0.000000 28 H 1.767560 1.761316 0.000000 29 H 2.483507 3.182253 3.705411 0.000000 30 H 4.739304 5.126232 5.480585 2.446818 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2343266 0.2020694 0.1885720 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4392550025 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.34D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000250 0.000161 0.000198 Rot= 1.000000 -0.000040 -0.000016 -0.000028 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) = -655.459108323 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0043 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 -0.000010117 -0.000343756 -0.000005766 2 6 0.000060014 0.000648166 -0.000080826 3 6 -0.000144590 -0.000583141 0.000265924 4 6 0.000092561 0.000277956 -0.000181991 5 6 0.000000964 0.000000196 0.000000527 6 6 -0.000002932 0.000002025 0.000001253 7 6 0.000000430 -0.000002766 -0.000002862 8 6 0.000000186 0.000001684 0.000003001 9 1 -0.000000493 -0.000000609 -0.000000873 10 1 -0.000000411 -0.000000661 0.000000896 11 6 0.000002832 -0.000003077 -0.000002672 12 8 -0.000002050 0.000001344 0.000002025 13 6 -0.000000566 0.000002714 0.000002590 14 1 0.000000186 0.000000165 -0.000000334 15 1 0.000000147 -0.000000477 -0.000000463 16 1 0.000000359 -0.000000397 -0.000000852 17 1 0.000000684 0.000000290 -0.000000304 18 1 -0.000000026 0.000000487 0.000000558 19 6 0.000000420 0.000000447 0.000003302 20 6 -0.000000206 -0.000000222 -0.000002191 21 6 0.000000913 0.000000417 -0.000000930 22 6 0.000000054 -0.000000544 -0.000000832 23 1 0.000000491 -0.000001054 0.000000048 24 1 -0.000000051 -0.000001013 0.000000074 25 6 0.000000373 0.000000453 0.000003037 26 1 0.000000244 0.000000131 -0.000000524 27 1 0.000000696 -0.000000105 -0.000001068 28 1 -0.000000380 -0.000000294 -0.000001011 29 1 -0.000000266 0.000000609 -0.000000833 30 1 0.000000533 0.000001035 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648166 RMS 0.000110520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318659 RMS 0.000040643 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 28 out of 31 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= -8.45D-08 DEPred=-8.52D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 5.09D-03 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00420 0.01495 0.01620 Eigenvalues --- 0.01628 0.01772 0.01789 0.01892 0.02108 Eigenvalues --- 0.02140 0.02157 0.02168 0.02277 0.02338 Eigenvalues --- 0.02384 0.02525 0.02565 0.02619 0.02639 Eigenvalues --- 0.02736 0.03563 0.06482 0.06740 0.06866 Eigenvalues --- 0.07078 0.11898 0.12513 0.12897 0.13305 Eigenvalues --- 0.14346 0.14467 0.14923 0.15104 0.15783 Eigenvalues --- 0.15831 0.15925 0.15989 0.16070 0.16185 Eigenvalues --- 0.18736 0.19290 0.20199 0.20708 0.22018 Eigenvalues --- 0.22274 0.22938 0.23095 0.23334 0.24152 Eigenvalues --- 0.26009 0.27922 0.29777 0.30654 0.31815 Eigenvalues --- 0.32248 0.32353 0.33561 0.34055 0.34205 Eigenvalues --- 0.34456 0.34551 0.34647 0.35257 0.35355 Eigenvalues --- 0.35388 0.35586 0.35709 0.35840 0.35919 Eigenvalues --- 0.36168 0.36259 0.42203 0.42622 0.42986 Eigenvalues --- 0.43430 0.45337 0.46141 0.46251 0.47353 Eigenvalues --- 0.48086 0.50361 0.889251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.60D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41274 0.41240 0.40620 0.40613 0.40586 D62 A39 A38 A49 A51 1 0.40579 -0.00698 0.00690 0.00532 -0.00519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.71376657D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01703 -0.01499 -0.00204 Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64519 -0.00000 -0.00000 -0.00000 -0.00000 2.64519 R2 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R3 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 R4 2.79827 -0.00000 0.00000 -0.00000 -0.00000 2.79827 R5 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R6 2.64632 -0.00000 -0.00000 -0.00000 -0.00000 2.64632 R7 2.65253 -0.00000 0.00000 -0.00000 -0.00000 2.65253 R8 2.62188 0.00000 0.00000 0.00000 0.00000 2.62189 R9 2.04665 0.00000 -0.00000 0.00000 0.00000 2.04665 R10 2.64158 -0.00000 -0.00000 -0.00000 -0.00000 2.64158 R11 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 R12 2.64413 0.00000 -0.00000 0.00001 0.00000 2.64413 R13 2.82605 0.00000 -0.00000 0.00000 0.00000 2.82606 R14 2.61416 -0.00000 -0.00000 -0.00000 -0.00000 2.61416 R15 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R17 2.29926 -0.00000 -0.00000 -0.00000 -0.00000 2.29926 R18 2.86570 0.00000 0.00000 0.00001 0.00001 2.86570 R19 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R20 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R21 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R22 2.63794 0.00000 -0.00000 0.00000 0.00000 2.63794 R23 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R24 2.63826 0.00000 -0.00000 0.00000 0.00000 2.63826 R25 2.84796 -0.00000 -0.00000 -0.00000 -0.00000 2.84796 R26 2.62312 -0.00000 0.00000 -0.00000 -0.00000 2.62312 R27 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R28 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R29 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 R30 2.06877 -0.00000 0.00000 -0.00000 0.00000 2.06877 R31 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A1 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A2 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A3 2.08041 0.00000 -0.00000 0.00001 0.00001 2.08042 A4 2.11647 -0.00000 0.00000 -0.00001 -0.00000 2.11647 A5 2.05166 0.00000 -0.00000 0.00001 0.00001 2.05167 A6 2.11505 -0.00000 -0.00000 -0.00000 -0.00000 2.11504 A7 2.11352 -0.00000 0.00000 -0.00001 -0.00000 2.11352 A8 2.11381 0.00000 -0.00000 -0.00000 -0.00000 2.11381 A9 2.05584 0.00000 -0.00000 0.00001 0.00001 2.05585 A10 2.11354 -0.00000 -0.00000 -0.00001 -0.00001 2.11353 A11 2.08723 0.00000 0.00000 0.00001 0.00001 2.08723 A12 2.08206 -0.00000 -0.00000 0.00000 -0.00000 2.08206 A13 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A14 2.07386 0.00000 0.00000 0.00000 0.00000 2.07387 A15 2.10101 -0.00000 -0.00000 -0.00000 -0.00000 2.10101 A16 2.06550 0.00000 0.00000 0.00001 0.00001 2.06550 A17 2.14426 -0.00000 0.00000 -0.00000 -0.00000 2.14426 A18 2.07343 -0.00000 -0.00000 -0.00000 -0.00000 2.07342 A19 2.10870 -0.00000 -0.00000 -0.00001 -0.00001 2.10870 A20 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 A21 2.10895 0.00000 0.00000 0.00001 0.00001 2.10895 A22 2.11452 0.00000 0.00000 0.00000 0.00000 2.11452 A23 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A24 2.08301 0.00000 -0.00000 0.00000 0.00000 2.08301 A25 2.10669 0.00000 -0.00000 0.00000 0.00000 2.10669 A26 2.07630 -0.00000 0.00000 -0.00000 -0.00000 2.07630 A27 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A28 1.93661 -0.00000 0.00000 -0.00000 -0.00000 1.93661 A29 1.89700 -0.00000 -0.00000 -0.00001 -0.00001 1.89700 A30 1.93659 -0.00000 -0.00000 -0.00000 -0.00000 1.93659 A31 1.90932 0.00000 0.00000 0.00000 0.00000 1.90932 A32 1.87481 0.00000 0.00000 0.00001 0.00001 1.87482 A33 1.90928 0.00000 0.00000 0.00000 0.00000 1.90928 A34 2.11688 -0.00000 0.00000 -0.00000 -0.00000 2.11688 A35 2.08116 0.00000 0.00000 0.00001 0.00001 2.08116 A36 2.08510 -0.00000 -0.00000 -0.00001 -0.00001 2.08509 A37 2.05323 0.00000 -0.00000 0.00000 0.00000 2.05323 A38 2.11533 -0.00000 0.00000 -0.00001 -0.00000 2.11533 A39 2.11446 0.00000 -0.00000 0.00000 0.00000 2.11447 A40 2.11697 -0.00000 -0.00000 -0.00000 -0.00000 2.11697 A41 2.08517 0.00000 0.00000 -0.00000 -0.00000 2.08517 A42 2.08103 0.00000 -0.00000 0.00000 0.00000 2.08103 A43 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A44 2.08849 -0.00000 -0.00000 -0.00000 -0.00000 2.08849 A45 2.08065 0.00000 -0.00000 0.00000 0.00000 2.08066 A46 1.94439 0.00000 0.00000 0.00000 0.00000 1.94440 A47 1.93722 -0.00000 0.00000 -0.00000 -0.00000 1.93722 A48 1.94470 0.00000 -0.00000 0.00000 0.00000 1.94470 A49 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A50 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A51 1.87336 -0.00000 -0.00000 -0.00001 -0.00001 1.87336 D1 -3.14134 0.00006 -0.00000 -0.00000 -0.00001 -3.14134 D2 0.00204 -0.00006 0.00000 -0.00001 -0.00001 0.00204 D3 -0.03450 0.00007 -0.00000 0.00001 0.00001 -0.03449 D4 3.10888 -0.00005 0.00000 0.00000 0.00001 3.10889 D5 -0.00698 0.00002 -0.00000 0.00000 0.00000 -0.00698 D6 3.12401 0.00002 0.00000 0.00000 0.00000 3.12402 D7 -3.11398 0.00002 -0.00000 -0.00001 -0.00001 -3.11399 D8 0.01702 0.00001 -0.00000 -0.00001 -0.00001 0.01701 D9 -0.62832 -0.00032 0.00000 0.00000 0.00000 -0.62832 D10 2.50885 -0.00019 0.00000 0.00002 0.00002 2.50887 D11 2.51142 -0.00019 -0.00000 0.00001 0.00000 2.51142 D12 -0.63460 -0.00007 -0.00000 0.00003 0.00002 -0.63458 D13 0.00227 0.00006 -0.00000 0.00001 0.00001 0.00228 D14 3.11889 0.00005 0.00000 0.00001 0.00001 3.11890 D15 -3.13754 -0.00006 0.00000 0.00001 0.00001 -3.13753 D16 -0.02092 -0.00007 0.00000 0.00001 0.00001 -0.02091 D17 3.13955 0.00006 0.00000 0.00001 0.00001 3.13956 D18 -0.03110 0.00007 0.00000 0.00003 0.00003 -0.03107 D19 0.00224 -0.00006 0.00000 -0.00001 -0.00001 0.00223 D20 3.11478 -0.00005 0.00000 0.00001 0.00001 3.11479 D21 -3.13978 -0.00006 -0.00000 -0.00000 -0.00001 -3.13978 D22 -0.02568 -0.00007 0.00000 -0.00000 -0.00000 -0.02568 D23 -0.00247 0.00006 -0.00000 0.00002 0.00001 -0.00245 D24 3.11163 0.00005 0.00000 0.00002 0.00002 3.11165 D25 -0.00061 0.00002 -0.00000 0.00000 0.00000 -0.00061 D26 3.13109 0.00002 -0.00000 0.00001 0.00001 3.13109 D27 -3.11324 0.00002 -0.00000 -0.00001 -0.00001 -3.11325 D28 0.01846 0.00001 0.00000 -0.00001 -0.00001 0.01845 D29 -0.00084 0.00001 0.00000 -0.00000 0.00000 -0.00084 D30 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14158 D31 -3.13239 0.00002 0.00000 -0.00000 -0.00000 -3.13239 D32 0.01002 0.00001 -0.00000 0.00000 0.00000 0.01002 D33 0.00061 -0.00001 -0.00000 0.00001 0.00000 0.00061 D34 -3.13090 -0.00002 -0.00000 0.00000 0.00000 -3.13090 D35 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D36 0.00991 -0.00001 0.00000 -0.00000 -0.00000 0.00990 D37 3.14042 0.00001 0.00000 -0.00001 -0.00001 3.14041 D38 -0.00104 0.00001 0.00000 -0.00002 -0.00001 -0.00106 D39 -0.00035 -0.00001 0.00000 -0.00001 -0.00001 -0.00035 D40 3.14137 -0.00001 0.00000 -0.00001 -0.00001 3.14136 D41 0.00107 -0.00002 0.00000 -0.00001 -0.00001 0.00106 D42 -3.11306 -0.00002 -0.00000 -0.00001 -0.00002 -3.11308 D43 3.13233 -0.00002 0.00000 -0.00001 -0.00001 3.13232 D44 0.01820 -0.00001 -0.00000 -0.00001 -0.00002 0.01818 D45 1.04209 0.00000 -0.00000 -0.00000 -0.00001 1.04209 D46 -3.14091 -0.00000 -0.00000 -0.00001 -0.00001 -3.14092 D47 -1.04079 -0.00000 -0.00000 -0.00001 -0.00001 -1.04080 D48 -2.09938 0.00000 -0.00000 -0.00000 -0.00001 -2.09938 D49 0.00081 -0.00000 -0.00000 -0.00001 -0.00001 0.00080 D50 2.10093 -0.00000 -0.00000 -0.00001 -0.00001 2.10091 D51 0.00730 0.00001 0.00000 0.00000 0.00000 0.00730 D52 -3.11543 0.00000 0.00000 0.00001 0.00001 -3.11542 D53 -3.12368 0.00002 -0.00000 0.00000 0.00000 -3.12368 D54 0.03678 0.00001 -0.00000 0.00001 0.00001 0.03679 D55 -0.00297 -0.00001 -0.00000 0.00000 -0.00000 -0.00297 D56 -3.13901 -0.00002 -0.00000 -0.00001 -0.00001 -3.13902 D57 3.11977 0.00000 -0.00000 -0.00001 -0.00001 3.11977 D58 -0.01627 -0.00001 -0.00000 -0.00002 -0.00002 -0.01629 D59 -0.50308 0.00000 0.00002 -0.00000 0.00001 -0.50307 D60 1.58411 0.00001 0.00002 0.00001 0.00002 1.58413 D61 -2.61226 0.00000 0.00002 -0.00000 0.00001 -2.61225 D62 2.65803 -0.00000 0.00002 0.00001 0.00002 2.65806 D63 -1.53796 -0.00000 0.00002 0.00001 0.00003 -1.53793 D64 0.54885 -0.00000 0.00002 0.00000 0.00002 0.54887 D65 -0.00179 -0.00002 0.00000 -0.00001 -0.00001 -0.00179 D66 -3.11851 -0.00002 -0.00000 -0.00001 -0.00001 -3.11852 D67 3.13427 -0.00002 0.00000 0.00000 0.00000 3.13427 D68 0.01754 -0.00001 -0.00000 0.00000 -0.00000 0.01754 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-2.877037D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4808 -DE/DX = 0.0 ! ! R5 R(2,22) 1.4 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4004 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4037 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3874 -DE/DX = 0.0 ! ! R9 R(4,18) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3979 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3992 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4955 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3834 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2167 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3959 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3961 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5071 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3881 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0834 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0915 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0947 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.1133 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.6585 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.1987 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.265 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.5516 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.1833 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0959 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.1125 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.7911 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0968 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.5893 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.2932 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7949 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.8235 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3792 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.3442 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.8571 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.7986 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.8198 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3439 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.8338 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.153 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.4809 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.3476 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7043 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9633 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3324 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9596 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6904 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9583 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3958 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4187 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3934 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2884 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2414 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4674 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.6414 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.1997 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.1499 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2936 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4714 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2343 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.1104 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.6619 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.2125 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4055 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9945 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.423 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3625 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1252 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3359 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.9854 -DE/DX = 0.0001 ! ! D2 D(19,1,2,22) 0.1171 -DE/DX = -0.0001 ! ! D3 D(30,1,2,3) -1.9767 -DE/DX = 0.0001 ! ! D4 D(30,1,2,22) 178.1259 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) -0.4001 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) 178.9929 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) -178.4178 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) 0.9751 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -36.0001 -DE/DX = -0.0003 ! ! D10 D(1,2,3,8) 143.7464 -DE/DX = -0.0002 ! ! D11 D(22,2,3,4) 143.8937 -DE/DX = -0.0002 ! ! D12 D(22,2,3,8) -36.3599 -DE/DX = -0.0001 ! ! D13 D(1,2,22,21) 0.13 -DE/DX = 0.0001 ! ! D14 D(1,2,22,23) 178.699 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) -179.7676 -DE/DX = -0.0001 ! ! D16 D(3,2,22,23) -1.1985 -DE/DX = -0.0001 ! ! D17 D(2,3,4,5) 179.8828 -DE/DX = 0.0001 ! ! D18 D(2,3,4,18) -1.7818 -DE/DX = 0.0001 ! ! D19 D(8,3,4,5) 0.1282 -DE/DX = -0.0001 ! ! D20 D(8,3,4,18) 178.4636 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.8959 -DE/DX = -0.0001 ! ! D22 D(2,3,8,9) -1.4713 -DE/DX = -0.0001 ! ! D23 D(4,3,8,7) -0.1414 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 178.2833 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0352 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) 179.3982 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) -178.3755 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) 1.0579 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0481 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9989 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.4727 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) 0.5743 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.035 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.3874 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) 179.99 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.5675 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) 179.9331 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0598 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.0198 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.9873 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.0615 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -178.3652 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.4695 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 1.0428 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.7075 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9608 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6327 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.2854 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0463 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3743 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.4181 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.5012 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -178.9736 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 2.1072 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.1699 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) -179.8521 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.7499 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -0.9323 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -28.8245 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 90.7629 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -149.6717 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 152.2942 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -88.1184 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 31.447 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) -0.1024 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -178.6777 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) 179.5805 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 1.0052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03143856 RMS(Int)= 0.01314978 Iteration 2 RMS(Cart)= 0.00159438 RMS(Int)= 0.01313572 Iteration 3 RMS(Cart)= 0.00001690 RMS(Int)= 0.01313572 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01313572 Iteration 1 RMS(Cart)= 0.01922948 RMS(Int)= 0.00775011 Iteration 2 RMS(Cart)= 0.01129258 RMS(Int)= 0.00863500 Iteration 3 RMS(Cart)= 0.00664395 RMS(Int)= 0.00983636 Iteration 4 RMS(Cart)= 0.00391284 RMS(Int)= 0.01070478 Iteration 5 RMS(Cart)= 0.00230566 RMS(Int)= 0.01125904 Iteration 6 RMS(Cart)= 0.00135904 RMS(Int)= 0.01159830 Iteration 7 RMS(Cart)= 0.00080121 RMS(Int)= 0.01180227 Iteration 8 RMS(Cart)= 0.00047240 RMS(Int)= 0.01192384 Iteration 9 RMS(Cart)= 0.00027854 RMS(Int)= 0.01199596 Iteration 10 RMS(Cart)= 0.00016424 RMS(Int)= 0.01203863 Iteration 11 RMS(Cart)= 0.00009685 RMS(Int)= 0.01206385 Iteration 12 RMS(Cart)= 0.00005711 RMS(Int)= 0.01207873 Iteration 13 RMS(Cart)= 0.00003368 RMS(Int)= 0.01208752 Iteration 14 RMS(Cart)= 0.00001986 RMS(Int)= 0.01209270 Iteration 15 RMS(Cart)= 0.00001171 RMS(Int)= 0.01209576 Iteration 16 RMS(Cart)= 0.00000691 RMS(Int)= 0.01209756 Iteration 17 RMS(Cart)= 0.00000407 RMS(Int)= 0.01209862 Iteration 18 RMS(Cart)= 0.00000240 RMS(Int)= 0.01209925 Iteration 19 RMS(Cart)= 0.00000142 RMS(Int)= 0.01209962 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.01209984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069053 0.047816 2.022648 2 6 0 0.084122 -0.089830 1.239932 3 6 0 1.432574 -0.087977 1.852030 4 6 0 1.663706 0.524525 3.090631 5 6 0 2.914117 0.482305 3.690383 6 6 0 3.977106 -0.191388 3.082311 7 6 0 3.745618 -0.828954 1.858724 8 6 0 2.498251 -0.786348 1.262128 9 1 0 2.336628 -1.319188 0.332980 10 1 0 4.563082 -1.368521 1.397659 11 6 0 5.342577 -0.267063 3.687496 12 8 0 6.238620 -0.868956 3.125752 13 6 0 5.596046 0.419136 5.016048 14 1 0 4.942540 0.017114 5.794842 15 1 0 6.634504 0.259788 5.298051 16 1 0 5.399592 1.492292 4.945724 17 1 0 3.055270 0.985419 4.638641 18 1 0 0.861889 1.067810 3.575709 19 6 0 -2.329661 0.095727 1.442958 20 6 0 -2.493387 0.035704 0.058018 21 6 0 -1.343422 -0.075961 -0.725515 22 6 0 -0.081346 -0.129343 -0.150108 23 1 0 0.789737 -0.184218 -0.792152 24 1 0 -1.435063 -0.112021 -1.806003 25 6 0 -3.860197 0.121601 -0.571065 26 1 0 -4.630859 -0.270605 0.095360 27 1 0 -4.122542 1.159981 -0.798778 28 1 0 -3.903989 -0.437994 -1.507570 29 1 0 -3.203551 0.176359 2.081026 30 1 0 -0.982601 0.081107 3.102387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400501 0.000000 3 C 2.511112 1.480875 0.000000 4 C 2.972509 2.509503 1.400969 0.000000 5 C 4.340019 3.786941 2.428937 1.387449 0.000000 6 C 5.161766 4.308132 2.828238 2.421657 1.397698 7 C 4.896596 3.786260 2.428841 2.771978 2.401202 8 C 3.741641 2.512698 1.404056 2.399641 2.771073 9 H 4.040092 2.721703 2.154230 3.384781 3.853703 10 H 5.841024 4.660581 3.412672 3.854369 3.376571 11 C 6.631731 5.802872 4.323093 3.810112 2.541452 12 O 7.447106 6.483918 5.032929 4.782558 3.632772 13 C 7.315863 6.700702 5.253824 4.379684 2.992343 14 H 7.097157 6.660546 5.279837 4.280301 2.959670 15 H 8.373648 7.713499 6.249486 5.445330 4.058988 16 H 7.243911 6.670100 5.273085 4.281914 2.962016 17 H 4.973183 4.640593 3.398606 2.131949 1.082700 18 H 2.679724 2.720461 2.152346 1.083222 2.137196 19 C 1.388333 2.429403 3.788864 4.341160 5.718179 20 C 2.426653 2.838350 4.318211 5.168860 6.529520 21 C 2.764597 2.429208 3.788144 4.895546 6.159420 22 C 2.393286 1.400411 2.510422 3.738333 4.908797 23 H 3.381131 2.153177 2.722903 4.042542 5.005035 24 H 3.849426 3.403841 4.648131 5.829630 7.034121 25 C 3.810942 4.345350 5.824838 6.639568 8.011329 26 H 4.062302 4.855283 6.315415 7.016084 8.391528 27 H 4.303621 4.838841 6.280405 7.000855 8.374150 28 H 4.553605 4.855411 6.315721 7.284856 8.622775 29 H 2.139162 3.403981 4.649297 4.983042 6.333206 30 H 1.083706 2.153104 2.724895 2.683225 3.961201 6 7 8 9 10 6 C 0.000000 7 C 1.399015 0.000000 8 C 2.419515 1.383353 0.000000 9 H 3.394396 2.133888 1.083217 0.000000 10 H 2.137069 1.082571 2.149609 2.468415 0.000000 11 C 1.495488 2.492068 3.773891 4.625524 2.657852 12 O 2.361234 2.796787 4.179746 4.819525 2.458312 13 C 2.594811 3.866588 5.014123 5.964621 4.165990 14 H 2.886756 4.200176 5.212062 6.197453 4.625927 15 H 3.489244 4.621687 5.872960 6.754024 4.706936 16 H 2.886270 4.201593 5.213335 6.209958 4.633872 17 H 2.157966 3.390644 3.853604 4.936231 4.280011 18 H 3.396116 3.855081 3.386479 4.288112 4.937453 19 C 6.522670 6.159295 4.911160 5.000829 7.046700 20 C 7.145992 6.550982 5.200202 5.023981 7.318486 21 C 6.543767 5.757049 4.383358 4.026014 6.408226 22 C 5.188778 4.378415 3.013368 2.737828 5.049936 23 H 5.017055 4.022445 2.738914 2.224174 4.520617 24 H 7.293387 6.386210 5.033797 4.500906 6.915199 25 C 8.652655 8.040887 6.679434 6.426026 8.777697 26 H 9.111818 8.578262 7.242345 7.049955 9.350399 27 H 9.082585 8.539679 7.202113 7.010565 9.309013 28 H 9.123568 8.366677 6.984359 6.565777 8.999863 29 H 7.259452 7.025028 5.840200 5.998825 7.948222 30 H 4.967228 4.973024 4.031794 4.543977 5.980144 11 12 13 14 15 11 C 0.000000 12 O 1.216850 0.000000 13 C 1.516630 2.375985 0.000000 14 H 2.163723 3.096609 1.093258 0.000000 15 H 2.130853 2.479853 1.087802 1.780009 0.000000 16 H 2.163728 3.097057 1.093254 1.762399 1.779946 17 H 2.775817 3.982619 2.630333 2.415824 3.711102 18 H 4.676639 5.732605 4.990751 4.762376 6.078030 19 C 8.002049 8.785092 8.699907 8.475257 9.759350 20 C 8.641013 9.299320 9.495683 9.391726 10.527419 21 C 8.013349 8.540986 9.020359 9.057430 10.002168 22 C 6.645683 7.156832 7.695633 7.784813 8.656587 23 H 6.387680 6.746048 7.563057 7.789403 8.452752 24 H 8.725765 9.153172 9.811167 9.922870 10.757497 25 C 10.147780 10.799711 10.987488 10.863879 12.025156 26 H 10.600608 11.299862 11.370070 11.145261 12.420053 27 H 10.571262 11.263755 11.349537 11.267550 12.397407 28 H 10.607399 11.159118 11.556078 11.480132 12.564363 29 H 8.707104 9.557129 9.279342 8.954138 10.351016 30 H 6.361718 7.283488 6.859661 6.508510 7.929259 16 17 18 19 20 16 H 0.000000 17 H 2.418071 0.000000 18 H 4.758979 2.438757 0.000000 19 C 8.600065 6.324667 3.959742 0.000000 20 C 9.397364 7.257524 4.969635 1.395875 0.000000 21 C 8.949335 7.017776 4.967105 2.388392 1.395999 22 C 7.657538 5.832080 4.025491 2.764676 2.426623 23 H 7.548820 5.999517 4.544336 3.847692 3.398539 24 H 9.740234 7.931008 5.969155 3.376272 2.148592 25 C 10.865425 8.701201 6.355245 2.529724 1.507081 26 H 11.280239 9.016406 6.638860 2.691790 2.159631 27 H 11.125680 9.006496 6.632434 3.061444 2.156906 28 H 11.485976 9.393258 7.128868 3.386589 2.159920 29 H 9.162546 6.809465 4.422280 1.085042 2.148645 30 H 6.791298 4.413871 2.144705 2.137402 3.398929 21 22 23 24 25 21 C 0.000000 22 C 1.388084 0.000000 23 H 2.136944 1.083522 0.000000 24 H 1.084967 2.138887 2.445985 0.000000 25 C 2.529237 3.810498 4.665222 2.731469 0.000000 26 H 3.393960 4.558320 5.493451 3.722021 1.091727 27 H 3.042438 4.291199 5.092878 3.139273 1.094948 28 H 2.701700 4.068239 4.754713 2.508170 1.091836 29 H 3.376450 3.849620 4.932699 4.280152 2.732722 30 H 3.848077 3.381608 4.287076 4.932982 4.666524 26 27 28 29 30 26 H 0.000000 27 H 1.761943 0.000000 28 H 1.767978 1.761725 0.000000 29 H 2.485931 3.178887 3.707569 0.000000 30 H 4.740854 5.122722 5.482306 2.446399 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2336106 0.2025642 0.1879839 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.5450415783 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.53D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 9.51D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.004061 0.010481 -0.008828 Rot= 0.999996 -0.001487 -0.000466 -0.002225 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. SCF Done: E(RB3LYP) = -655.458223975 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0043 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 -0.000581469 -0.003219101 -0.000050714 2 6 0.000805431 0.009794172 -0.001223618 3 6 -0.002302167 -0.008955387 0.004448277 4 6 0.001236087 0.002825211 -0.001373836 5 6 -0.000521391 0.000290660 -0.000124362 6 6 0.000377942 -0.000074424 0.000188567 7 6 -0.000198563 -0.000042787 -0.000349188 8 6 0.000665474 0.001611286 -0.001055888 9 1 0.000412144 0.000068099 0.000187377 10 1 -0.000074173 -0.000016260 0.000036621 11 6 -0.000078802 -0.000034388 -0.000074869 12 8 -0.000058020 0.000081316 0.000071272 13 6 -0.000058193 0.000015633 -0.000005157 14 1 0.000068964 0.000032777 -0.000066339 15 1 -0.000006998 -0.000003562 0.000007744 16 1 0.000007003 -0.000091175 -0.000006523 17 1 -0.000040976 -0.000145461 -0.000048190 18 1 0.001106109 0.000218360 0.000017746 19 6 0.000342238 -0.000074228 0.000478869 20 6 -0.000124122 0.000088028 -0.000198526 21 6 0.000255484 -0.000133520 -0.000079849 22 6 -0.000111339 -0.001847810 0.000004206 23 1 -0.000458626 -0.000035487 -0.000095602 24 1 0.000012098 0.000038500 0.000108437 25 6 -0.000095509 -0.000053404 -0.000045887 26 1 0.000110364 0.000058540 -0.000113064 27 1 0.000016539 -0.000111401 0.000020864 28 1 -0.000012055 0.000085945 0.000149453 29 1 0.000133219 0.000075628 -0.000122808 30 1 -0.000826693 -0.000445761 -0.000685014 ------------------------------------------------------------------- Cartesian Forces: Max 0.009794172 RMS 0.001624587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003106595 RMS 0.000601938 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 29 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00005 0.00136 0.00420 0.01500 0.01621 Eigenvalues --- 0.01628 0.01773 0.01789 0.01893 0.02109 Eigenvalues --- 0.02140 0.02158 0.02170 0.02278 0.02343 Eigenvalues --- 0.02385 0.02526 0.02567 0.02619 0.02641 Eigenvalues --- 0.02736 0.03563 0.06482 0.06740 0.06867 Eigenvalues --- 0.07077 0.11895 0.12513 0.12898 0.13305 Eigenvalues --- 0.14347 0.14466 0.14923 0.15102 0.15784 Eigenvalues --- 0.15831 0.15925 0.15990 0.16070 0.16185 Eigenvalues --- 0.18710 0.19249 0.20199 0.20706 0.22009 Eigenvalues --- 0.22262 0.22928 0.23093 0.23309 0.24117 Eigenvalues --- 0.26007 0.27922 0.29778 0.30653 0.31812 Eigenvalues --- 0.32244 0.32348 0.33562 0.34055 0.34205 Eigenvalues --- 0.34456 0.34550 0.34648 0.35257 0.35355 Eigenvalues --- 0.35388 0.35586 0.35709 0.35840 0.35919 Eigenvalues --- 0.36167 0.36258 0.42203 0.42615 0.42977 Eigenvalues --- 0.43402 0.45336 0.46142 0.46249 0.47350 Eigenvalues --- 0.48086 0.50355 0.889251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.14725781D-04 EMin= 4.60336849D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03445784 RMS(Int)= 0.00034126 Iteration 2 RMS(Cart)= 0.00100982 RMS(Int)= 0.00007465 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00007465 Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000969 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00001104 Iteration 4 RMS(Cart)= 0.00000434 RMS(Int)= 0.00001201 Iteration 5 RMS(Cart)= 0.00000256 RMS(Int)= 0.00001263 Iteration 6 RMS(Cart)= 0.00000151 RMS(Int)= 0.00001301 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64656 0.00046 0.00000 0.00059 0.00062 2.64718 R2 2.62357 -0.00039 0.00000 -0.00094 -0.00094 2.62262 R3 2.04791 -0.00076 0.00000 -0.00182 -0.00182 2.04609 R4 2.79845 0.00125 0.00000 0.00215 0.00215 2.80060 R5 2.64639 0.00041 0.00000 0.00175 0.00178 2.64817 R6 2.64745 0.00058 0.00000 0.00085 0.00088 2.64833 R7 2.65328 0.00049 0.00000 0.00177 0.00181 2.65509 R8 2.62190 -0.00036 0.00000 -0.00076 -0.00076 2.62114 R9 2.04699 -0.00070 0.00000 -0.00171 -0.00171 2.04528 R10 2.64127 -0.00001 0.00000 -0.00026 -0.00029 2.64098 R11 2.04601 -0.00012 0.00000 -0.00027 -0.00027 2.04574 R12 2.64375 -0.00014 0.00000 0.00009 0.00005 2.64381 R13 2.82606 -0.00014 0.00000 -0.00105 -0.00105 2.82501 R14 2.61416 -0.00033 0.00000 -0.00101 -0.00101 2.61315 R15 2.04576 -0.00006 0.00000 -0.00021 -0.00021 2.04555 R16 2.04698 -0.00026 0.00000 -0.00118 -0.00118 2.04580 R17 2.29951 -0.00012 0.00000 -0.00002 -0.00002 2.29949 R18 2.86601 -0.00008 0.00000 -0.00021 -0.00021 2.86581 R19 2.06596 -0.00010 0.00000 -0.00028 -0.00028 2.06568 R20 2.05565 -0.00000 0.00000 -0.00000 -0.00000 2.05565 R21 2.06595 -0.00009 0.00000 -0.00029 -0.00029 2.06566 R22 2.63782 -0.00006 0.00000 -0.00019 -0.00022 2.63760 R23 2.05043 -0.00017 0.00000 -0.00049 -0.00049 2.04994 R24 2.63806 -0.00027 0.00000 -0.00025 -0.00028 2.63778 R25 2.84797 -0.00002 0.00000 -0.00071 -0.00071 2.84726 R26 2.62310 -0.00027 0.00000 -0.00096 -0.00096 2.62214 R27 2.05029 -0.00011 0.00000 -0.00030 -0.00030 2.04999 R28 2.04756 -0.00031 0.00000 -0.00134 -0.00134 2.04622 R29 2.06307 -0.00017 0.00000 -0.00049 -0.00049 2.06257 R30 2.06915 -0.00011 0.00000 -0.00033 -0.00033 2.06882 R31 2.06327 -0.00017 0.00000 -0.00040 -0.00040 2.06287 A1 2.11494 0.00029 0.00000 0.00248 0.00252 2.11746 A2 2.08768 0.00062 0.00000 0.00516 0.00514 2.09282 A3 2.07990 -0.00090 0.00000 -0.00776 -0.00779 2.07211 A4 2.11606 0.00222 0.00000 0.00780 0.00747 2.12353 A5 2.04905 -0.00082 0.00000 -0.00430 -0.00454 2.04451 A6 2.11519 -0.00127 0.00000 -0.00026 -0.00060 2.11459 A7 2.11321 0.00218 0.00000 0.00768 0.00729 2.12050 A8 2.11396 -0.00126 0.00000 -0.00007 -0.00047 2.11348 A9 2.05295 -0.00077 0.00000 -0.00401 -0.00427 2.04868 A10 2.11478 0.00024 0.00000 0.00219 0.00225 2.11703 A11 2.08641 0.00064 0.00000 0.00539 0.00536 2.09176 A12 2.08150 -0.00089 0.00000 -0.00770 -0.00773 2.07377 A13 2.10833 0.00025 0.00000 0.00141 0.00140 2.10973 A14 2.07367 -0.00012 0.00000 -0.00114 -0.00114 2.07253 A15 2.10117 -0.00013 0.00000 -0.00028 -0.00027 2.10090 A16 2.06499 -0.00021 0.00000 -0.00222 -0.00227 2.06272 A17 2.14450 0.00012 0.00000 0.00115 0.00117 2.14566 A18 2.07367 0.00009 0.00000 0.00110 0.00113 2.07480 A19 2.10872 0.00006 0.00000 0.00079 0.00078 2.10949 A20 2.06541 -0.00001 0.00000 0.00036 0.00036 2.06577 A21 2.10896 -0.00006 0.00000 -0.00111 -0.00111 2.10785 A22 2.11591 0.00046 0.00000 0.00264 0.00269 2.11860 A23 2.08496 0.00015 0.00000 0.00360 0.00356 2.08852 A24 2.08210 -0.00061 0.00000 -0.00636 -0.00640 2.07571 A25 2.10663 0.00003 0.00000 0.00013 0.00013 2.10676 A26 2.07624 0.00001 0.00000 -0.00002 -0.00002 2.07622 A27 2.10032 -0.00005 0.00000 -0.00011 -0.00011 2.10021 A28 1.93664 0.00001 0.00000 -0.00003 -0.00003 1.93662 A29 1.89691 0.00001 0.00000 0.00004 0.00004 1.89695 A30 1.93666 -0.00002 0.00000 -0.00010 -0.00010 1.93656 A31 1.90933 -0.00001 0.00000 -0.00006 -0.00006 1.90927 A32 1.87483 0.00001 0.00000 0.00006 0.00006 1.87490 A33 1.90923 0.00001 0.00000 0.00009 0.00009 1.90932 A34 2.11682 0.00024 0.00000 0.00124 0.00122 2.11804 A35 2.08097 -0.00010 0.00000 -0.00097 -0.00096 2.08001 A36 2.08539 -0.00014 0.00000 -0.00029 -0.00028 2.08511 A37 2.05295 -0.00021 0.00000 -0.00212 -0.00217 2.05079 A38 2.11539 0.00010 0.00000 0.00099 0.00101 2.11641 A39 2.11456 0.00012 0.00000 0.00121 0.00123 2.11579 A40 2.11693 0.00004 0.00000 0.00064 0.00063 2.11756 A41 2.08522 -0.00002 0.00000 0.00030 0.00031 2.08553 A42 2.08098 -0.00002 0.00000 -0.00093 -0.00092 2.08006 A43 2.11508 0.00049 0.00000 0.00278 0.00282 2.11791 A44 2.08818 0.00010 0.00000 0.00345 0.00342 2.09159 A45 2.07976 -0.00060 0.00000 -0.00634 -0.00637 2.07339 A46 1.94435 0.00001 0.00000 0.00016 0.00016 1.94451 A47 1.93709 0.00001 0.00000 -0.00004 -0.00004 1.93705 A48 1.94464 0.00002 0.00000 0.00016 0.00016 1.94481 A49 1.87393 -0.00001 0.00000 -0.00002 -0.00002 1.87391 A50 1.88720 -0.00002 0.00000 0.00000 0.00000 1.88720 A51 1.87345 -0.00001 0.00000 -0.00029 -0.00029 1.87316 D1 3.09940 0.00088 0.00000 0.02225 0.02229 3.12169 D2 0.03849 -0.00097 0.00000 -0.02281 -0.02275 0.01574 D3 -0.08205 0.00084 0.00000 0.01861 0.01862 -0.06343 D4 3.14022 -0.00101 0.00000 -0.02644 -0.02642 3.11381 D5 -0.02280 0.00039 0.00000 0.01065 0.01068 -0.01212 D6 3.11333 0.00028 0.00000 0.00756 0.00757 3.12090 D7 -3.12471 0.00040 0.00000 0.01399 0.01402 -3.11069 D8 0.01143 0.00029 0.00000 0.01089 0.01090 0.02233 D9 -0.41888 -0.00311 0.00000 0.00000 -0.00000 -0.41888 D10 2.63666 -0.00102 0.00000 0.05015 0.05024 2.68690 D11 2.63897 -0.00115 0.00000 0.04660 0.04668 2.68565 D12 -0.58867 0.00094 0.00000 0.09675 0.09692 -0.49176 D13 -0.03417 0.00096 0.00000 0.02130 0.02123 -0.01294 D14 3.08757 0.00084 0.00000 0.01461 0.01450 3.10207 D15 -3.09512 -0.00106 0.00000 -0.02413 -0.02397 -3.11909 D16 0.02662 -0.00118 0.00000 -0.03082 -0.03069 -0.00407 D17 3.09715 0.00099 0.00000 0.02579 0.02583 3.12299 D18 -0.07851 0.00093 0.00000 0.02168 0.02169 -0.05682 D19 0.03870 -0.00100 0.00000 -0.02283 -0.02277 0.01593 D20 -3.13696 -0.00106 0.00000 -0.02694 -0.02691 3.11931 D21 -3.09749 -0.00114 0.00000 -0.02671 -0.02654 -3.12403 D22 0.02174 -0.00127 0.00000 -0.03344 -0.03331 -0.01156 D23 -0.03907 0.00102 0.00000 0.02232 0.02224 -0.01683 D24 3.08016 0.00090 0.00000 0.01559 0.01548 3.09564 D25 -0.01617 0.00038 0.00000 0.00984 0.00987 -0.00630 D26 3.12056 0.00029 0.00000 0.00746 0.00747 3.12803 D27 -3.12379 0.00041 0.00000 0.01369 0.01372 -3.11006 D28 0.01294 0.00032 0.00000 0.01132 0.01133 0.02426 D29 -0.00725 0.00022 0.00000 0.00424 0.00423 -0.00302 D30 -3.14080 0.00000 0.00000 -0.00046 -0.00047 -3.14127 D31 3.13929 0.00031 0.00000 0.00666 0.00667 -3.13723 D32 0.00574 0.00009 0.00000 0.00196 0.00197 0.00770 D33 0.00691 -0.00020 0.00000 -0.00476 -0.00477 0.00215 D34 -3.11938 -0.00031 0.00000 -0.00711 -0.00710 -3.12648 D35 3.14079 0.00002 0.00000 -0.00025 -0.00026 3.14053 D36 0.01450 -0.00010 0.00000 -0.00260 -0.00259 0.01191 D37 3.13678 0.00012 0.00000 0.00415 0.00416 3.14094 D38 -0.00469 0.00011 0.00000 0.00409 0.00409 -0.00059 D39 0.00327 -0.00010 0.00000 -0.00056 -0.00056 0.00271 D40 -3.13820 -0.00011 0.00000 -0.00062 -0.00062 -3.13882 D41 0.01683 -0.00043 0.00000 -0.00879 -0.00877 0.00807 D42 -3.10243 -0.00031 0.00000 -0.00220 -0.00218 -3.10461 D43 -3.14044 -0.00031 0.00000 -0.00637 -0.00636 3.13638 D44 0.02348 -0.00019 0.00000 0.00022 0.00023 0.02371 D45 1.04211 0.00001 0.00000 -0.00025 -0.00025 1.04186 D46 -3.14092 0.00001 0.00000 -0.00032 -0.00032 -3.14123 D47 -1.04087 0.00001 0.00000 -0.00024 -0.00024 -1.04111 D48 -2.09936 -0.00000 0.00000 -0.00031 -0.00031 -2.09967 D49 0.00080 -0.00001 0.00000 -0.00038 -0.00038 0.00042 D50 2.10084 -0.00000 0.00000 -0.00030 -0.00030 2.10055 D51 0.00127 0.00019 0.00000 0.00360 0.00359 0.00486 D52 -3.11531 0.00001 0.00000 -0.00028 -0.00029 -3.11561 D53 -3.13485 0.00030 0.00000 0.00670 0.00671 -3.12814 D54 0.03175 0.00012 0.00000 0.00282 0.00283 0.03458 D55 0.00307 -0.00019 0.00000 -0.00511 -0.00512 -0.00205 D56 -3.12785 -0.00029 0.00000 -0.00684 -0.00684 -3.13469 D57 3.11966 -0.00001 0.00000 -0.00123 -0.00124 3.11842 D58 -0.01125 -0.00011 0.00000 -0.00297 -0.00296 -0.01421 D59 -0.50625 0.00009 0.00000 0.00343 0.00343 -0.50282 D60 1.58095 0.00009 0.00000 0.00348 0.00349 1.58444 D61 -2.61544 0.00010 0.00000 0.00320 0.00320 -2.61223 D62 2.66124 -0.00009 0.00000 -0.00054 -0.00055 2.66069 D63 -1.53475 -0.00009 0.00000 -0.00049 -0.00049 -1.53524 D64 0.55205 -0.00009 0.00000 -0.00077 -0.00077 0.55128 D65 0.01401 -0.00039 0.00000 -0.00761 -0.00759 0.00642 D66 -3.10782 -0.00027 0.00000 -0.00106 -0.00104 -3.10886 D67 -3.13824 -0.00029 0.00000 -0.00587 -0.00587 3.13908 D68 0.02311 -0.00017 0.00000 0.00068 0.00068 0.02380 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.125251 0.001800 NO RMS Displacement 0.034199 0.001200 NO Predicted change in Energy=-2.633387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088441 0.082997 2.026117 2 6 0 0.073425 -0.069587 1.258588 3 6 0 1.418863 -0.091791 1.879613 4 6 0 1.661796 0.509416 3.122012 5 6 0 2.917518 0.467296 3.709627 6 6 0 3.981829 -0.185247 3.081486 7 6 0 3.744946 -0.797630 1.846094 8 6 0 2.492205 -0.755617 1.262090 9 1 0 2.335040 -1.269466 0.322269 10 1 0 4.563693 -1.316056 1.363798 11 6 0 5.352829 -0.259198 3.672851 12 8 0 6.250284 -0.839042 3.090574 13 6 0 5.610740 0.400845 5.013620 14 1 0 4.968353 -0.024694 5.788954 15 1 0 6.653197 0.246419 5.283335 16 1 0 5.402534 1.472966 4.968084 17 1 0 3.062217 0.956458 4.664464 18 1 0 0.868932 1.049094 3.623535 19 6 0 -2.343241 0.126225 1.434772 20 6 0 -2.497388 0.033822 0.050631 21 6 0 -1.341446 -0.109937 -0.718481 22 6 0 -0.085242 -0.156904 -0.131012 23 1 0 0.786063 -0.238488 -0.768705 24 1 0 -1.423338 -0.178301 -1.798032 25 6 0 -3.857957 0.114250 -0.591667 26 1 0 -4.637326 -0.252678 0.078592 27 1 0 -4.109113 1.148064 -0.849897 28 1 0 -3.899322 -0.470110 -1.512782 29 1 0 -3.221223 0.226021 2.064006 30 1 0 -1.020121 0.129190 3.105715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400827 0.000000 3 C 2.517655 1.482015 0.000000 4 C 2.991091 2.516052 1.401435 0.000000 5 C 4.362293 3.792717 2.430534 1.387049 0.000000 6 C 5.185884 4.314157 2.832318 2.422137 1.397544 7 C 4.916253 3.788836 2.431048 2.770532 2.399464 8 C 3.756066 2.514188 1.405013 2.397748 2.768906 9 H 4.056166 2.726042 2.156761 3.384706 3.850950 10 H 5.860259 4.661250 3.413919 3.852878 3.375374 11 C 6.657236 5.808332 4.326640 3.810238 2.541630 12 O 7.472625 6.488592 5.036610 4.782630 3.632778 13 C 7.342018 6.706968 5.257045 4.379969 2.993035 14 H 7.131290 6.669824 5.280751 4.281492 2.961685 15 H 8.400544 7.719576 6.252836 5.445601 4.059635 16 H 7.260850 6.673772 5.277950 4.281300 2.961485 17 H 4.995175 4.646035 3.399241 2.130771 1.082558 18 H 2.704885 2.734457 2.155297 1.082317 2.131339 19 C 1.387833 2.430979 3.794581 4.362790 5.741680 20 C 2.426952 2.842347 4.324116 5.192146 6.549608 21 C 2.762979 2.431520 3.790742 4.914513 6.170908 22 C 2.391060 1.401352 2.511809 3.752104 4.914947 23 H 3.380554 2.155527 2.726819 4.057578 5.009659 24 H 3.847668 3.405149 4.648727 5.847892 7.042310 25 C 3.811035 4.348908 5.830481 6.664476 8.033233 26 H 4.062033 4.859742 6.320363 7.037196 8.412993 27 H 4.304681 4.839628 6.288559 7.034722 8.403942 28 H 4.553107 4.860414 6.319380 7.305259 8.638379 29 H 2.137908 3.404525 4.654611 5.004355 6.360065 30 H 1.082744 2.155745 2.738760 2.708785 3.998003 6 7 8 9 10 6 C 0.000000 7 C 1.399042 0.000000 8 C 2.419608 1.382819 0.000000 9 H 3.391271 2.128969 1.082592 0.000000 10 H 2.137229 1.082461 2.148371 2.460456 0.000000 11 C 1.494933 2.492436 3.773774 4.621049 2.659213 12 O 2.360810 2.797707 4.180129 4.814345 2.460465 13 C 2.594224 3.866620 5.013645 5.960614 4.167164 14 H 2.886068 4.200035 5.211339 6.194226 4.627458 15 H 3.488651 4.621968 5.872678 6.749560 4.708516 16 H 2.885711 4.201193 5.212580 6.205969 4.633916 17 H 2.157544 3.389123 3.851268 4.933375 4.279387 18 H 3.392276 3.852420 3.386505 4.292266 4.934734 19 C 6.543332 6.171606 4.918231 5.007188 7.056270 20 C 7.156418 6.548415 5.194890 5.012456 7.307903 21 C 6.540846 5.737713 4.363077 3.993021 6.376619 22 C 5.182857 4.357731 2.990388 2.702040 5.019032 23 H 5.003970 3.988083 2.702308 2.156958 4.469811 24 H 7.281865 6.354084 5.002910 4.451036 6.865580 25 C 8.662793 8.036065 6.672154 6.411175 8.763207 26 H 9.127527 8.583911 7.244572 7.050328 9.351004 27 H 9.093779 8.528794 7.187620 6.981800 9.283851 28 H 9.126937 8.356085 6.973739 6.547798 8.978472 29 H 7.286176 7.044350 5.852345 6.011838 7.967008 30 H 5.011882 5.015128 4.064268 4.578310 6.025114 11 12 13 14 15 11 C 0.000000 12 O 1.216837 0.000000 13 C 1.516521 2.375804 0.000000 14 H 2.163493 3.096411 1.093109 0.000000 15 H 2.130790 2.479670 1.087801 1.779846 0.000000 16 H 2.163444 3.096628 1.093099 1.762193 1.779876 17 H 2.776332 3.983055 2.631650 2.420845 3.712451 18 H 4.671122 5.727832 4.983703 4.758919 6.070992 19 C 8.024154 8.804664 8.726361 8.511233 9.785795 20 C 8.650563 9.301878 9.513554 9.416425 10.543225 21 C 8.007458 8.524955 9.025007 9.064631 10.003154 22 C 6.637202 7.140226 7.695617 7.784748 8.653576 23 H 6.370494 6.716578 7.557879 7.780755 8.443079 24 H 8.709394 9.122474 9.808785 9.921676 10.749724 25 C 10.156975 10.800195 11.007161 10.891987 12.042320 26 H 10.617059 11.311760 11.393175 11.177177 12.442442 27 H 10.581303 11.260240 11.376058 11.307081 12.420016 28 H 10.608372 11.150852 11.566925 11.495625 12.572043 29 H 8.737173 9.586327 9.313128 9.000403 10.385984 30 H 6.409913 7.334610 6.905231 6.563938 7.977192 16 17 18 19 20 16 H 0.000000 17 H 2.415792 0.000000 18 H 4.747739 2.429529 0.000000 19 C 8.619457 6.351313 3.995051 0.000000 20 C 9.416011 7.283401 5.012837 1.395760 0.000000 21 C 8.962358 7.036018 5.008216 2.386601 1.395852 22 C 7.666351 5.843173 4.057278 2.762319 2.426484 23 H 7.559870 6.010666 4.577828 3.844590 3.395073 24 H 9.751899 7.948065 6.012852 3.374904 2.148520 25 C 10.886397 8.730695 6.401980 2.530012 1.506706 26 H 11.299724 9.042964 6.676834 2.691768 2.159212 27 H 11.154635 9.048362 6.693454 3.063032 2.156418 28 H 11.502247 9.415758 7.171191 3.386012 2.159543 29 H 9.184646 6.839411 4.454094 1.084780 2.148152 30 H 6.820898 4.447421 2.163998 2.131363 3.394842 21 22 23 24 25 21 C 0.000000 22 C 1.387578 0.000000 23 H 2.131981 1.082811 0.000000 24 H 1.084809 2.137736 2.438153 0.000000 25 C 2.529658 3.810394 4.660760 2.732814 0.000000 26 H 3.393895 4.557914 5.489195 3.722495 1.091467 27 H 3.042995 4.290836 5.088405 3.141909 1.094775 28 H 2.702475 4.068734 4.749751 2.509386 1.091623 29 H 3.374710 3.846963 4.929337 4.279160 2.733226 30 H 3.845115 3.381162 4.290527 4.929896 4.660919 26 27 28 29 30 26 H 0.000000 27 H 1.761584 0.000000 28 H 1.767596 1.761225 0.000000 29 H 2.485231 3.182663 3.706458 0.000000 30 H 4.732174 5.121214 5.475351 2.437085 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2370608 0.2022899 0.1874409 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1786087672 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.45D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.70D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.005830 0.008781 0.004014 Rot= 0.999999 -0.000906 -0.000535 -0.000857 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458481076 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0043 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 0.000005272 -0.002358476 0.000338641 2 6 0.000422537 0.004599582 -0.001104538 3 6 -0.000740108 -0.004316359 0.001751661 4 6 0.000396162 0.002027882 -0.001153169 5 6 0.000009940 0.000004385 -0.000001835 6 6 0.000032337 -0.000039162 -0.000015212 7 6 -0.000025470 0.000015280 0.000064819 8 6 0.000002361 0.000010985 -0.000008468 9 1 0.000088605 0.000041454 0.000050221 10 1 0.000014929 -0.000000470 -0.000009302 11 6 0.000002113 0.000013735 0.000010975 12 8 0.000000025 -0.000006666 -0.000013624 13 6 -0.000002834 -0.000024527 -0.000007833 14 1 -0.000002385 0.000004564 0.000001329 15 1 -0.000002280 0.000008484 0.000002130 16 1 0.000000867 0.000009935 0.000001595 17 1 -0.000011663 -0.000000098 -0.000000273 18 1 -0.000107201 -0.000050677 0.000023090 19 6 -0.000027949 -0.000030503 -0.000074249 20 6 0.000029581 0.000021033 0.000038834 21 6 -0.000028635 0.000002706 0.000015858 22 6 0.000020711 0.000000898 0.000070562 23 1 -0.000101178 -0.000021899 -0.000001797 24 1 -0.000011890 -0.000003447 0.000000446 25 6 -0.000029784 -0.000010220 -0.000063890 26 1 -0.000005504 0.000005267 0.000008675 27 1 -0.000007933 0.000004883 0.000010763 28 1 0.000007759 -0.000000905 0.000016364 29 1 0.000001222 0.000010695 0.000005200 30 1 0.000070392 0.000081643 0.000043026 ------------------------------------------------------------------- Cartesian Forces: Max 0.004599582 RMS 0.000789947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002061161 RMS 0.000279501 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 29 out of 31 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= -2.57D-04 DEPred=-2.63D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.0492D+00 4.7725D-01 Trust test= 9.76D-01 RLast= 1.59D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00136 0.00420 0.01440 0.01614 Eigenvalues --- 0.01629 0.01774 0.01794 0.01863 0.02104 Eigenvalues --- 0.02139 0.02157 0.02168 0.02276 0.02341 Eigenvalues --- 0.02388 0.02528 0.02567 0.02620 0.02640 Eigenvalues --- 0.02736 0.03563 0.06481 0.06741 0.06868 Eigenvalues --- 0.07078 0.11864 0.12512 0.12916 0.13315 Eigenvalues --- 0.14359 0.14471 0.14924 0.15105 0.15787 Eigenvalues --- 0.15831 0.15922 0.15990 0.16071 0.16187 Eigenvalues --- 0.18736 0.19277 0.20199 0.20709 0.22048 Eigenvalues --- 0.22341 0.22941 0.23144 0.23409 0.25084 Eigenvalues --- 0.26099 0.27922 0.29786 0.30698 0.31798 Eigenvalues --- 0.32266 0.32574 0.33563 0.34055 0.34205 Eigenvalues --- 0.34456 0.34551 0.34648 0.35257 0.35355 Eigenvalues --- 0.35388 0.35586 0.35709 0.35831 0.35924 Eigenvalues --- 0.36250 0.36316 0.42222 0.42631 0.42962 Eigenvalues --- 0.43431 0.45377 0.46169 0.46343 0.47347 Eigenvalues --- 0.48088 0.50360 0.889251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.16165591D-06 EMin= 4.60333106D-05 Quartic linear search produced a step of 0.00503. Iteration 1 RMS(Cart)= 0.00535317 RMS(Int)= 0.00001655 Iteration 2 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64718 -0.00010 0.00000 0.00001 0.00001 2.64719 R2 2.62262 0.00004 -0.00000 0.00010 0.00009 2.62272 R3 2.04609 0.00005 -0.00001 0.00002 0.00001 2.04610 R4 2.80060 0.00001 0.00001 0.00018 0.00019 2.80079 R5 2.64817 -0.00005 0.00001 -0.00032 -0.00031 2.64787 R6 2.64833 -0.00012 0.00000 0.00007 0.00008 2.64841 R7 2.65509 0.00001 0.00001 -0.00026 -0.00025 2.65484 R8 2.62114 0.00001 -0.00000 -0.00008 -0.00008 2.62106 R9 2.04528 0.00006 -0.00001 0.00007 0.00006 2.04534 R10 2.64098 0.00002 -0.00000 0.00012 0.00012 2.64110 R11 2.04574 -0.00000 -0.00000 0.00001 0.00001 2.04575 R12 2.64381 -0.00002 0.00000 -0.00013 -0.00013 2.64368 R13 2.82501 -0.00001 -0.00001 -0.00005 -0.00005 2.82496 R14 2.61315 0.00002 -0.00001 0.00013 0.00012 2.61327 R15 2.04555 0.00002 -0.00000 0.00006 0.00005 2.04561 R16 2.04580 -0.00008 -0.00001 -0.00018 -0.00018 2.04562 R17 2.29949 0.00001 -0.00000 0.00003 0.00003 2.29952 R18 2.86581 -0.00001 -0.00000 -0.00007 -0.00007 2.86574 R19 2.06568 0.00000 -0.00000 -0.00001 -0.00001 2.06566 R20 2.05565 -0.00000 -0.00000 -0.00001 -0.00001 2.05564 R21 2.06566 0.00001 -0.00000 0.00005 0.00005 2.06571 R22 2.63760 -0.00003 -0.00000 -0.00013 -0.00013 2.63747 R23 2.04994 0.00000 -0.00000 0.00000 0.00000 2.04994 R24 2.63778 -0.00000 -0.00000 0.00001 0.00000 2.63778 R25 2.84726 0.00004 -0.00000 0.00016 0.00015 2.84741 R26 2.62214 0.00005 -0.00000 0.00010 0.00009 2.62224 R27 2.04999 0.00000 -0.00000 0.00002 0.00001 2.05001 R28 2.04622 -0.00008 -0.00001 -0.00019 -0.00019 2.04602 R29 2.06257 0.00001 -0.00000 -0.00001 -0.00002 2.06256 R30 2.06882 0.00000 -0.00000 0.00001 0.00001 2.06884 R31 2.06287 -0.00001 -0.00000 -0.00002 -0.00002 2.06284 A1 2.11746 -0.00000 0.00001 0.00007 0.00008 2.11754 A2 2.09282 -0.00005 0.00003 -0.00030 -0.00028 2.09254 A3 2.07211 0.00006 -0.00004 0.00030 0.00026 2.07237 A4 2.12353 -0.00058 0.00004 -0.00229 -0.00226 2.12127 A5 2.04451 0.00007 -0.00002 0.00012 0.00010 2.04461 A6 2.11459 0.00053 -0.00000 0.00227 0.00226 2.11685 A7 2.12050 -0.00058 0.00004 -0.00234 -0.00231 2.11819 A8 2.11348 0.00054 -0.00000 0.00232 0.00232 2.11580 A9 2.04868 0.00006 -0.00002 0.00010 0.00007 2.04875 A10 2.11703 0.00000 0.00001 0.00013 0.00014 2.11717 A11 2.09176 -0.00006 0.00003 -0.00032 -0.00030 2.09147 A12 2.07377 0.00006 -0.00004 0.00025 0.00021 2.07398 A13 2.10973 -0.00001 0.00001 -0.00011 -0.00011 2.10962 A14 2.07253 -0.00000 -0.00001 -0.00003 -0.00004 2.07250 A15 2.10090 0.00002 -0.00000 0.00014 0.00014 2.10104 A16 2.06272 -0.00001 -0.00001 -0.00015 -0.00016 2.06256 A17 2.14566 0.00001 0.00001 0.00014 0.00015 2.14581 A18 2.07480 -0.00000 0.00001 0.00001 0.00001 2.07481 A19 2.10949 0.00003 0.00000 0.00033 0.00033 2.10983 A20 2.06577 -0.00002 0.00000 -0.00016 -0.00015 2.06561 A21 2.10785 -0.00001 -0.00001 -0.00016 -0.00017 2.10768 A22 2.11860 -0.00007 0.00001 -0.00027 -0.00025 2.11834 A23 2.08852 0.00011 0.00002 0.00079 0.00080 2.08932 A24 2.07571 -0.00004 -0.00003 -0.00051 -0.00054 2.07517 A25 2.10676 -0.00001 0.00000 -0.00001 -0.00001 2.10675 A26 2.07622 -0.00000 -0.00000 -0.00008 -0.00008 2.07614 A27 2.10021 0.00002 -0.00000 0.00009 0.00009 2.10030 A28 1.93662 0.00000 -0.00000 0.00009 0.00009 1.93670 A29 1.89695 0.00001 0.00000 0.00015 0.00015 1.89710 A30 1.93656 -0.00000 -0.00000 -0.00012 -0.00012 1.93644 A31 1.90927 -0.00000 -0.00000 0.00006 0.00006 1.90932 A32 1.87490 -0.00000 0.00000 -0.00007 -0.00007 1.87483 A33 1.90932 -0.00001 0.00000 -0.00011 -0.00011 1.90921 A34 2.11804 -0.00001 0.00001 -0.00010 -0.00010 2.11794 A35 2.08001 -0.00000 -0.00000 0.00003 0.00003 2.08003 A36 2.08511 0.00001 -0.00000 0.00007 0.00007 2.08518 A37 2.05079 -0.00001 -0.00001 -0.00008 -0.00009 2.05070 A38 2.11641 0.00002 0.00001 0.00030 0.00030 2.11671 A39 2.11579 -0.00000 0.00001 -0.00021 -0.00021 2.11559 A40 2.11756 0.00002 0.00000 0.00023 0.00023 2.11779 A41 2.08553 -0.00002 0.00000 -0.00018 -0.00017 2.08535 A42 2.08006 -0.00000 -0.00000 -0.00005 -0.00005 2.08001 A43 2.11791 -0.00006 0.00001 -0.00022 -0.00021 2.11770 A44 2.09159 0.00009 0.00002 0.00067 0.00069 2.09228 A45 2.07339 -0.00003 -0.00003 -0.00044 -0.00047 2.07292 A46 1.94451 -0.00000 0.00000 -0.00010 -0.00010 1.94441 A47 1.93705 0.00000 -0.00000 0.00006 0.00006 1.93711 A48 1.94481 -0.00001 0.00000 -0.00005 -0.00005 1.94475 A49 1.87391 -0.00001 -0.00000 -0.00004 -0.00004 1.87387 A50 1.88720 0.00001 0.00000 0.00006 0.00006 1.88726 A51 1.87316 0.00001 -0.00000 0.00008 0.00008 1.87324 D1 3.12169 0.00045 0.00011 0.00174 0.00184 3.12353 D2 0.01574 -0.00037 -0.00011 -0.00157 -0.00168 0.01406 D3 -0.06343 0.00054 0.00009 0.00356 0.00365 -0.05978 D4 3.11381 -0.00028 -0.00013 0.00026 0.00013 3.11393 D5 -0.01212 0.00017 0.00005 0.00079 0.00084 -0.01128 D6 3.12090 0.00013 0.00004 0.00090 0.00094 3.12184 D7 -3.11069 0.00008 0.00007 -0.00100 -0.00093 -3.11162 D8 0.02233 0.00004 0.00005 -0.00089 -0.00083 0.02150 D9 -0.41888 -0.00206 -0.00000 0.00000 0.00000 -0.41888 D10 2.68690 -0.00123 0.00025 0.00270 0.00296 2.68986 D11 2.68565 -0.00122 0.00023 0.00339 0.00362 2.68927 D12 -0.49176 -0.00039 0.00049 0.00609 0.00658 -0.48518 D13 -0.01294 0.00037 0.00011 0.00137 0.00147 -0.01147 D14 3.10207 0.00033 0.00007 0.00201 0.00209 3.10416 D15 -3.11909 -0.00043 -0.00012 -0.00182 -0.00194 -3.12103 D16 -0.00407 -0.00046 -0.00015 -0.00117 -0.00133 -0.00540 D17 3.12299 0.00044 0.00013 0.00102 0.00115 3.12413 D18 -0.05682 0.00053 0.00011 0.00280 0.00291 -0.05391 D19 0.01593 -0.00037 -0.00011 -0.00163 -0.00175 0.01418 D20 3.11931 -0.00028 -0.00014 0.00015 0.00001 3.11932 D21 -3.12403 -0.00041 -0.00013 -0.00084 -0.00098 -3.12501 D22 -0.01156 -0.00045 -0.00017 -0.00048 -0.00065 -0.01221 D23 -0.01683 0.00037 0.00011 0.00170 0.00181 -0.01501 D24 3.09564 0.00033 0.00008 0.00207 0.00215 3.09778 D25 -0.00630 0.00016 0.00005 0.00066 0.00071 -0.00559 D26 3.12803 0.00012 0.00004 0.00058 0.00062 3.12865 D27 -3.11006 0.00007 0.00007 -0.00109 -0.00102 -3.11109 D28 0.02426 0.00003 0.00006 -0.00117 -0.00111 0.02315 D29 -0.00302 0.00006 0.00002 0.00031 0.00034 -0.00269 D30 -3.14127 -0.00001 -0.00000 -0.00022 -0.00022 -3.14149 D31 -3.13723 0.00011 0.00003 0.00039 0.00042 -3.13681 D32 0.00770 0.00003 0.00001 -0.00014 -0.00013 0.00757 D33 0.00215 -0.00007 -0.00002 -0.00025 -0.00027 0.00187 D34 -3.12648 -0.00012 -0.00004 -0.00084 -0.00087 -3.12736 D35 3.14053 0.00001 -0.00000 0.00026 0.00026 3.14080 D36 0.01191 -0.00005 -0.00001 -0.00033 -0.00034 0.01157 D37 3.14094 0.00004 0.00002 0.00006 0.00008 3.14102 D38 -0.00059 0.00004 0.00002 -0.00001 0.00001 -0.00058 D39 0.00271 -0.00004 -0.00000 -0.00048 -0.00048 0.00223 D40 -3.13882 -0.00004 -0.00000 -0.00055 -0.00055 -3.13937 D41 0.00807 -0.00016 -0.00004 -0.00079 -0.00083 0.00723 D42 -3.10461 -0.00012 -0.00001 -0.00117 -0.00118 -3.10579 D43 3.13638 -0.00010 -0.00003 -0.00018 -0.00022 3.13616 D44 0.02371 -0.00006 0.00000 -0.00057 -0.00057 0.02314 D45 1.04186 -0.00000 -0.00000 -0.00052 -0.00052 1.04134 D46 -3.14123 0.00000 -0.00000 -0.00030 -0.00030 -3.14154 D47 -1.04111 -0.00000 -0.00000 -0.00042 -0.00042 -1.04152 D48 -2.09967 -0.00000 -0.00000 -0.00059 -0.00059 -2.10026 D49 0.00042 0.00000 -0.00000 -0.00037 -0.00037 0.00005 D50 2.10055 -0.00000 -0.00000 -0.00048 -0.00049 2.10006 D51 0.00486 0.00006 0.00002 0.00025 0.00027 0.00513 D52 -3.11561 -0.00000 -0.00000 -0.00021 -0.00021 -3.11581 D53 -3.12814 0.00010 0.00003 0.00014 0.00017 -3.12797 D54 0.03458 0.00004 0.00001 -0.00032 -0.00031 0.03428 D55 -0.00205 -0.00007 -0.00003 -0.00046 -0.00048 -0.00253 D56 -3.13469 -0.00012 -0.00003 -0.00073 -0.00076 -3.13545 D57 3.11842 -0.00000 -0.00001 0.00001 0.00000 3.11842 D58 -0.01421 -0.00006 -0.00001 -0.00027 -0.00028 -0.01450 D59 -0.50282 0.00004 0.00002 0.00948 0.00950 -0.49332 D60 1.58444 0.00003 0.00002 0.00940 0.00942 1.59386 D61 -2.61223 0.00004 0.00002 0.00951 0.00953 -2.60271 D62 2.66069 -0.00003 -0.00000 0.00900 0.00900 2.66969 D63 -1.53524 -0.00004 -0.00000 0.00893 0.00892 -1.52631 D64 0.55128 -0.00003 -0.00000 0.00903 0.00903 0.56031 D65 0.00642 -0.00015 -0.00004 -0.00038 -0.00041 0.00601 D66 -3.10886 -0.00012 -0.00001 -0.00103 -0.00104 -3.10990 D67 3.13908 -0.00010 -0.00003 -0.00010 -0.00013 3.13895 D68 0.02380 -0.00007 0.00000 -0.00076 -0.00076 0.02304 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.020837 0.001800 NO RMS Displacement 0.005356 0.001200 NO Predicted change in Energy=-3.538961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084388 0.084472 2.024239 2 6 0 0.075709 -0.069001 1.254202 3 6 0 1.421058 -0.093658 1.875569 4 6 0 1.661402 0.506834 3.118863 5 6 0 2.916031 0.465318 3.708752 6 6 0 3.982199 -0.185269 3.081589 7 6 0 3.748067 -0.795769 1.844816 8 6 0 2.496363 -0.754344 1.258393 9 1 0 2.342539 -1.266055 0.316965 10 1 0 4.568452 -1.311980 1.362865 11 6 0 5.352333 -0.258454 3.674981 12 8 0 6.251346 -0.836542 3.093328 13 6 0 5.607317 0.400222 5.016939 14 1 0 4.963826 -0.026565 5.790660 15 1 0 6.649405 0.246462 5.288436 16 1 0 5.398336 1.472251 4.972136 17 1 0 3.058386 0.953442 4.664477 18 1 0 0.866588 1.044112 3.619943 19 6 0 -2.340553 0.128213 1.435723 20 6 0 -2.497835 0.034451 0.052098 21 6 0 -1.343682 -0.111523 -0.719284 22 6 0 -0.086080 -0.158766 -0.134719 23 1 0 0.783184 -0.243089 -0.774663 24 1 0 -1.428173 -0.181705 -1.798526 25 6 0 -3.859655 0.115107 -0.587705 26 1 0 -4.639016 -0.241651 0.088018 27 1 0 -4.106666 1.147549 -0.855276 28 1 0 -3.905982 -0.477961 -1.502986 29 1 0 -3.217000 0.229584 2.066846 30 1 0 -1.013203 0.132635 3.103572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400833 0.000000 3 C 2.516166 1.482116 0.000000 4 C 2.985959 2.514552 1.401477 0.000000 5 C 4.357290 3.791800 2.430629 1.387007 0.000000 6 C 5.182764 4.314340 2.832370 2.422085 1.397609 7 C 4.915245 3.789885 2.430818 2.770224 2.399350 8 C 3.756582 2.515806 1.404882 2.397724 2.769107 9 H 4.059869 2.729446 2.157056 3.384925 3.851073 10 H 5.860212 4.662783 3.413688 3.852604 3.375273 11 C 6.653865 5.808513 4.326657 3.810237 2.541762 12 O 7.470221 6.489222 5.036516 4.782562 3.632893 13 C 7.337224 6.706493 5.257080 4.379989 2.993094 14 H 7.125949 6.668954 5.280497 4.281241 2.961377 15 H 8.395997 7.719329 6.252916 5.445642 4.059727 16 H 7.255463 6.672995 5.278214 4.281511 2.961738 17 H 4.988841 4.644537 3.399304 2.130715 1.082562 18 H 2.696940 2.731527 2.155179 1.082348 2.131457 19 C 1.387881 2.431083 3.793732 4.357976 5.736896 20 C 2.426865 2.842337 4.324254 5.189166 6.547267 21 C 2.762710 2.431280 3.791750 4.913681 6.171337 22 C 2.391000 1.401190 2.513356 3.752667 4.916748 23 H 3.380676 2.155718 2.730007 4.061182 5.015165 24 H 3.847411 3.404924 4.650251 5.848100 7.044207 25 C 3.811207 4.348977 5.830714 6.661393 8.030698 26 H 4.060873 4.859878 6.319947 7.031465 8.407630 27 H 4.307657 4.839644 6.289184 7.033840 8.403218 28 H 4.551817 4.860370 6.319784 7.302539 8.636657 29 H 2.137968 3.404625 4.653241 4.998240 6.353384 30 H 1.082750 2.155588 2.735841 2.700698 3.989462 6 7 8 9 10 6 C 0.000000 7 C 1.398976 0.000000 8 C 2.419834 1.382885 0.000000 9 H 3.391125 2.128616 1.082495 0.000000 10 H 2.137097 1.082490 2.148354 2.459818 0.000000 11 C 1.494904 2.492364 3.773906 4.620648 2.658997 12 O 2.360788 2.797651 4.180148 4.813672 2.460219 13 C 2.594107 3.866467 5.013754 5.960286 4.166910 14 H 2.885801 4.199932 5.211476 6.194257 4.627525 15 H 3.488632 4.621961 5.872871 6.749246 4.708420 16 H 2.885652 4.200885 5.212587 6.205388 4.633302 17 H 2.157690 3.389083 3.851469 4.933504 4.279378 18 H 3.392379 3.852162 3.386374 4.292432 4.934508 19 C 6.540973 6.171903 4.919970 5.012680 7.057890 20 C 7.156600 6.550907 5.198015 5.019033 7.311867 21 C 6.543476 5.741838 4.366963 3.999373 6.381988 22 C 5.186157 4.361767 2.994075 2.707083 5.023676 23 H 5.010760 3.994703 2.707338 2.160949 4.476585 24 H 7.286127 6.359597 5.007459 4.457509 6.872512 25 C 8.663060 8.038923 6.675551 6.418196 8.767798 26 H 9.126334 8.586998 7.248880 7.060023 9.356725 27 H 9.094232 8.530170 7.189213 6.985119 9.285855 28 H 9.128384 8.360218 6.977938 6.555710 8.984694 29 H 7.282188 7.043635 5.853565 6.017266 7.967764 30 H 5.005556 5.011596 4.063062 4.580669 6.022612 11 12 13 14 15 11 C 0.000000 12 O 1.216852 0.000000 13 C 1.516484 2.375844 0.000000 14 H 2.163518 3.096671 1.093102 0.000000 15 H 2.130862 2.479889 1.087796 1.779873 0.000000 16 H 2.163347 3.096461 1.093127 1.762167 1.779825 17 H 2.776686 3.983409 2.631983 2.420621 3.712757 18 H 4.671361 5.727984 4.984045 4.758753 6.071333 19 C 8.021488 8.803359 8.721682 8.505491 9.781448 20 C 8.650792 9.303541 9.511936 9.413352 10.542114 21 C 8.010478 8.529133 9.026767 9.064836 10.005513 22 C 6.640789 7.144412 7.698494 7.786472 8.656880 23 H 6.377828 6.724161 7.564969 7.786406 8.450644 24 H 8.714380 9.128748 9.812610 9.923581 10.754330 25 C 10.157300 10.802220 11.005311 10.888408 12.041039 26 H 10.615725 11.313079 11.388309 11.170539 12.438289 27 H 10.581717 11.261283 11.375539 11.305788 12.419751 28 H 10.610180 11.154640 11.566481 11.492368 12.572366 29 H 8.732567 9.583311 9.305951 8.992125 10.379059 30 H 6.403086 7.328921 6.896656 6.555201 7.968824 16 17 18 19 20 16 H 0.000000 17 H 2.416441 0.000000 18 H 4.748524 2.429661 0.000000 19 C 8.614120 6.344635 3.986908 0.000000 20 C 9.414009 7.279434 5.006822 1.395689 0.000000 21 C 8.964118 7.035427 5.004965 2.386479 1.395854 22 C 7.669355 5.844394 4.056103 2.762479 2.426684 23 H 7.567544 6.016018 4.580000 3.844659 3.394944 24 H 9.755955 7.949099 6.010687 3.374737 2.148420 25 C 10.884120 8.726254 6.395680 2.530238 1.506787 26 H 11.293383 9.034501 6.666284 2.689989 2.159207 27 H 11.153889 9.046730 6.691154 3.067064 2.156537 28 H 11.502212 9.412169 7.165091 3.384380 2.159567 29 H 9.176543 6.830235 4.444238 1.084781 2.148135 30 H 6.811310 4.437114 2.151986 2.131572 3.394888 21 22 23 24 25 21 C 0.000000 22 C 1.387628 0.000000 23 H 2.131650 1.082709 0.000000 24 H 1.084816 2.137755 2.437655 0.000000 25 C 2.529584 3.810521 4.660387 2.732450 0.000000 26 H 3.395276 4.559134 5.490398 3.724534 1.091459 27 H 3.039381 4.288447 5.084388 3.135437 1.094781 28 H 2.704413 4.070098 4.751199 2.512897 1.091610 29 H 3.374640 3.847124 4.929407 4.279037 2.733634 30 H 3.844875 3.380976 4.290558 4.929663 4.661344 26 27 28 29 30 26 H 0.000000 27 H 1.761555 0.000000 28 H 1.767618 1.761274 0.000000 29 H 2.481925 3.189508 3.703919 0.000000 30 H 4.730768 5.125626 5.473698 2.437400 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2369310 0.2023002 0.1874261 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1825229419 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.44D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.67D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.001084 0.000642 -0.000876 Rot= 1.000000 -0.000124 0.000045 -0.000085 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.458484023 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0043 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 -0.000137248 -0.002188648 0.000211658 2 6 0.000415408 0.004127550 -0.000810150 3 6 -0.000787663 -0.003801911 0.001626181 4 6 0.000513211 0.001874882 -0.001016870 5 6 0.000006322 0.000005295 0.000002867 6 6 -0.000020819 -0.000002996 -0.000017289 7 6 0.000018089 -0.000005173 0.000012504 8 6 -0.000022700 -0.000019645 0.000014324 9 1 -0.000009464 0.000010770 -0.000019319 10 1 -0.000002490 0.000001746 -0.000003660 11 6 0.000010969 -0.000004794 -0.000000191 12 8 -0.000007442 0.000004829 0.000005074 13 6 -0.000001327 0.000010062 0.000001950 14 1 -0.000001126 -0.000001925 0.000001375 15 1 0.000000766 -0.000002086 -0.000001602 16 1 0.000000781 -0.000002066 0.000001741 17 1 0.000002030 -0.000003394 0.000000752 18 1 0.000023474 -0.000006518 0.000005577 19 6 -0.000004569 -0.000005855 -0.000003689 20 6 0.000007933 -0.000002085 -0.000003744 21 6 -0.000004273 0.000015058 -0.000008931 22 6 0.000000981 0.000013218 0.000007676 23 1 0.000020391 -0.000014111 0.000002835 24 1 0.000002645 -0.000001572 -0.000000451 25 6 -0.000008288 0.000005427 0.000014750 26 1 0.000000239 -0.000003549 -0.000001127 27 1 0.000006602 -0.000003693 -0.000002287 28 1 0.000001917 -0.000002715 -0.000006377 29 1 -0.000000246 0.000001640 0.000001608 30 1 -0.000024102 0.000002259 -0.000015184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004127550 RMS 0.000709131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034267 RMS 0.000259910 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 29 out of 31 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= -2.95D-06 DEPred=-3.54D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 2.0492D+00 7.7631D-02 Trust test= 8.33D-01 RLast= 2.59D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00420 0.01461 0.01611 Eigenvalues --- 0.01629 0.01775 0.01796 0.01842 0.02104 Eigenvalues --- 0.02138 0.02157 0.02166 0.02272 0.02341 Eigenvalues --- 0.02371 0.02522 0.02563 0.02620 0.02640 Eigenvalues --- 0.02736 0.03563 0.06481 0.06742 0.06872 Eigenvalues --- 0.07078 0.11847 0.12514 0.12949 0.13322 Eigenvalues --- 0.14374 0.14493 0.14929 0.15106 0.15789 Eigenvalues --- 0.15833 0.15924 0.15991 0.16074 0.16194 Eigenvalues --- 0.18739 0.19270 0.20199 0.20702 0.22069 Eigenvalues --- 0.22405 0.22944 0.23176 0.23455 0.25822 Eigenvalues --- 0.27624 0.27922 0.29804 0.30825 0.31773 Eigenvalues --- 0.32223 0.33465 0.33592 0.34055 0.34206 Eigenvalues --- 0.34460 0.34552 0.34648 0.35259 0.35356 Eigenvalues --- 0.35388 0.35586 0.35708 0.35843 0.35925 Eigenvalues --- 0.36248 0.37021 0.42224 0.42710 0.43004 Eigenvalues --- 0.43478 0.45423 0.46193 0.46563 0.47405 Eigenvalues --- 0.48086 0.50385 0.889271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.59D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41275 0.41238 0.40622 0.40614 0.40585 D62 A39 A38 A49 A51 1 0.40578 -0.00698 0.00691 0.00531 -0.00519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.58753178D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12073 -0.12073 Iteration 1 RMS(Cart)= 0.00093135 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64719 0.00000 0.00000 -0.00008 -0.00008 2.64711 R2 2.62272 0.00000 0.00001 0.00004 0.00005 2.62276 R3 2.04610 -0.00002 0.00000 -0.00002 -0.00002 2.04609 R4 2.80079 0.00004 0.00002 0.00009 0.00011 2.80090 R5 2.64787 -0.00001 -0.00004 0.00008 0.00005 2.64791 R6 2.64841 -0.00000 0.00001 -0.00008 -0.00007 2.64834 R7 2.65484 -0.00001 -0.00003 0.00005 0.00002 2.65486 R8 2.62106 0.00001 -0.00001 0.00005 0.00004 2.62110 R9 2.04534 -0.00002 0.00001 -0.00003 -0.00002 2.04532 R10 2.64110 -0.00000 0.00001 -0.00004 -0.00003 2.64107 R11 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R12 2.64368 -0.00001 -0.00002 0.00001 -0.00001 2.64367 R13 2.82496 0.00001 -0.00001 0.00004 0.00003 2.82499 R14 2.61327 0.00000 0.00002 -0.00002 -0.00001 2.61327 R15 2.04561 -0.00000 0.00001 -0.00001 -0.00001 2.04560 R16 2.04562 0.00001 -0.00002 0.00005 0.00002 2.04564 R17 2.29952 -0.00001 0.00000 -0.00002 -0.00001 2.29950 R18 2.86574 0.00000 -0.00001 0.00002 0.00001 2.86575 R19 2.06566 0.00000 -0.00000 0.00001 0.00001 2.06567 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.06571 -0.00000 0.00001 -0.00002 -0.00001 2.06570 R22 2.63747 0.00000 -0.00002 -0.00001 -0.00003 2.63744 R23 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R24 2.63778 -0.00000 0.00000 0.00002 0.00002 2.63781 R25 2.84741 -0.00000 0.00002 -0.00004 -0.00002 2.84739 R26 2.62224 -0.00000 0.00001 -0.00005 -0.00003 2.62220 R27 2.05001 0.00000 0.00000 0.00000 0.00001 2.05001 R28 2.04602 0.00002 -0.00002 0.00005 0.00003 2.04605 R29 2.06256 0.00000 -0.00000 -0.00001 -0.00002 2.06254 R30 2.06884 -0.00000 0.00000 -0.00001 -0.00001 2.06883 R31 2.06284 0.00001 -0.00000 0.00004 0.00004 2.06288 A1 2.11754 -0.00002 0.00001 -0.00005 -0.00004 2.11750 A2 2.09254 0.00004 -0.00003 0.00018 0.00015 2.09269 A3 2.07237 -0.00002 0.00003 -0.00014 -0.00011 2.07226 A4 2.12127 0.00012 -0.00027 0.00063 0.00035 2.12162 A5 2.04461 0.00001 0.00001 -0.00001 0.00001 2.04462 A6 2.11685 -0.00011 0.00027 -0.00064 -0.00037 2.11648 A7 2.11819 0.00013 -0.00028 0.00069 0.00041 2.11860 A8 2.11580 -0.00012 0.00028 -0.00071 -0.00043 2.11538 A9 2.04875 0.00001 0.00001 -0.00001 0.00000 2.04875 A10 2.11717 -0.00001 0.00002 -0.00005 -0.00004 2.11714 A11 2.09147 0.00003 -0.00004 0.00015 0.00012 2.09158 A12 2.07398 -0.00001 0.00003 -0.00010 -0.00008 2.07391 A13 2.10962 0.00000 -0.00001 0.00003 0.00002 2.10964 A14 2.07250 0.00000 -0.00000 0.00001 0.00001 2.07251 A15 2.10104 -0.00000 0.00002 -0.00004 -0.00002 2.10102 A16 2.06256 0.00001 -0.00002 0.00005 0.00003 2.06259 A17 2.14581 -0.00001 0.00002 -0.00005 -0.00003 2.14578 A18 2.07481 -0.00000 0.00000 -0.00001 -0.00001 2.07481 A19 2.10983 -0.00001 0.00004 -0.00011 -0.00007 2.10975 A20 2.06561 0.00001 -0.00002 0.00007 0.00005 2.06567 A21 2.10768 0.00000 -0.00002 0.00004 0.00002 2.10770 A22 2.11834 0.00001 -0.00003 0.00008 0.00005 2.11839 A23 2.08932 -0.00002 0.00010 -0.00020 -0.00010 2.08922 A24 2.07517 0.00001 -0.00007 0.00012 0.00006 2.07522 A25 2.10675 -0.00000 -0.00000 -0.00001 -0.00001 2.10674 A26 2.07614 0.00000 -0.00001 0.00003 0.00002 2.07616 A27 2.10030 -0.00000 0.00001 -0.00002 -0.00001 2.10029 A28 1.93670 -0.00000 0.00001 -0.00002 -0.00001 1.93669 A29 1.89710 -0.00001 0.00002 -0.00006 -0.00004 1.89706 A30 1.93644 0.00000 -0.00001 0.00004 0.00003 1.93647 A31 1.90932 0.00000 0.00001 -0.00002 -0.00001 1.90931 A32 1.87483 0.00000 -0.00001 0.00003 0.00002 1.87484 A33 1.90921 0.00000 -0.00001 0.00004 0.00002 1.90924 A34 2.11794 0.00001 -0.00001 0.00004 0.00003 2.11798 A35 2.08003 -0.00000 0.00000 -0.00003 -0.00002 2.08001 A36 2.08518 -0.00000 0.00001 -0.00002 -0.00001 2.08517 A37 2.05070 0.00000 -0.00001 0.00002 0.00001 2.05071 A38 2.11671 -0.00001 0.00004 -0.00003 0.00001 2.11672 A39 2.11559 0.00000 -0.00003 0.00001 -0.00002 2.11557 A40 2.11779 -0.00001 0.00003 -0.00008 -0.00005 2.11774 A41 2.08535 0.00001 -0.00002 0.00006 0.00004 2.08540 A42 2.08001 0.00000 -0.00001 0.00002 0.00001 2.08002 A43 2.11770 0.00001 -0.00002 0.00007 0.00004 2.11774 A44 2.09228 -0.00002 0.00008 -0.00019 -0.00010 2.09218 A45 2.07292 0.00001 -0.00006 0.00012 0.00006 2.07298 A46 1.94441 0.00000 -0.00001 0.00004 0.00003 1.94444 A47 1.93711 -0.00001 0.00001 -0.00003 -0.00002 1.93709 A48 1.94475 -0.00000 -0.00001 -0.00000 -0.00001 1.94474 A49 1.87387 0.00000 -0.00000 0.00009 0.00009 1.87395 A50 1.88726 0.00000 0.00001 -0.00001 -0.00001 1.88726 A51 1.87324 0.00000 0.00001 -0.00009 -0.00008 1.87317 D1 3.12353 0.00041 0.00022 -0.00040 -0.00018 3.12335 D2 0.01406 -0.00035 -0.00020 0.00037 0.00017 0.01423 D3 -0.05978 0.00046 0.00044 -0.00054 -0.00010 -0.05987 D4 3.11393 -0.00030 0.00002 0.00024 0.00026 3.11419 D5 -0.01128 0.00015 0.00010 -0.00024 -0.00014 -0.01141 D6 3.12184 0.00010 0.00011 -0.00014 -0.00003 3.12181 D7 -3.11162 0.00010 -0.00011 -0.00011 -0.00023 -3.11185 D8 0.02150 0.00005 -0.00010 -0.00002 -0.00012 0.02138 D9 -0.41888 -0.00203 0.00000 0.00000 0.00000 -0.41888 D10 2.68986 -0.00124 0.00036 -0.00082 -0.00047 2.68939 D11 2.68927 -0.00124 0.00044 -0.00080 -0.00036 2.68891 D12 -0.48518 -0.00045 0.00079 -0.00162 -0.00083 -0.48601 D13 -0.01147 0.00036 0.00018 -0.00025 -0.00007 -0.01154 D14 3.10416 0.00031 0.00025 -0.00015 0.00010 3.10426 D15 -3.12103 -0.00041 -0.00023 0.00050 0.00027 -3.12076 D16 -0.00540 -0.00045 -0.00016 0.00060 0.00044 -0.00496 D17 3.12413 0.00041 0.00014 -0.00042 -0.00028 3.12385 D18 -0.05391 0.00046 0.00035 -0.00051 -0.00016 -0.05407 D19 0.01418 -0.00035 -0.00021 0.00038 0.00017 0.01435 D20 3.11932 -0.00030 0.00000 0.00030 0.00030 3.11962 D21 -3.12501 -0.00041 -0.00012 0.00043 0.00031 -3.12470 D22 -0.01221 -0.00045 -0.00008 0.00065 0.00057 -0.01164 D23 -0.01501 0.00035 0.00022 -0.00035 -0.00013 -0.01514 D24 3.09778 0.00031 0.00026 -0.00013 0.00013 3.09791 D25 -0.00559 0.00015 0.00009 -0.00020 -0.00011 -0.00571 D26 3.12865 0.00010 0.00007 -0.00006 0.00002 3.12867 D27 -3.11109 0.00010 -0.00012 -0.00012 -0.00024 -3.11133 D28 0.02315 0.00005 -0.00013 0.00002 -0.00011 0.02304 D29 -0.00269 0.00006 0.00004 -0.00004 0.00000 -0.00268 D30 -3.14149 -0.00001 -0.00003 0.00006 0.00004 -3.14146 D31 -3.13681 0.00011 0.00005 -0.00018 -0.00013 -3.13694 D32 0.00757 0.00004 -0.00002 -0.00008 -0.00010 0.00747 D33 0.00187 -0.00006 -0.00003 0.00007 0.00004 0.00191 D34 -3.12736 -0.00011 -0.00011 0.00010 -0.00001 -3.12736 D35 3.14080 0.00001 0.00003 -0.00002 0.00001 3.14080 D36 0.01157 -0.00005 -0.00004 0.00000 -0.00004 0.01153 D37 3.14102 0.00003 0.00001 -0.00020 -0.00019 3.14083 D38 -0.00058 0.00003 0.00000 -0.00020 -0.00020 -0.00078 D39 0.00223 -0.00004 -0.00006 -0.00010 -0.00016 0.00207 D40 -3.13937 -0.00004 -0.00007 -0.00010 -0.00016 -3.13953 D41 0.00723 -0.00015 -0.00010 0.00013 0.00003 0.00726 D42 -3.10579 -0.00011 -0.00014 -0.00009 -0.00023 -3.10602 D43 3.13616 -0.00010 -0.00003 0.00010 0.00007 3.13624 D44 0.02314 -0.00006 -0.00007 -0.00011 -0.00018 0.02296 D45 1.04134 0.00000 -0.00006 0.00018 0.00012 1.04145 D46 -3.14154 -0.00000 -0.00004 0.00010 0.00006 -3.14147 D47 -1.04152 -0.00000 -0.00005 0.00014 0.00008 -1.04144 D48 -2.10026 0.00000 -0.00007 0.00018 0.00011 -2.10015 D49 0.00005 -0.00000 -0.00004 0.00011 0.00006 0.00011 D50 2.10006 -0.00000 -0.00006 0.00014 0.00008 2.10014 D51 0.00513 0.00006 0.00003 -0.00004 -0.00001 0.00512 D52 -3.11581 -0.00000 -0.00002 0.00005 0.00003 -3.11579 D53 -3.12797 0.00011 0.00002 -0.00014 -0.00012 -3.12809 D54 0.03428 0.00005 -0.00004 -0.00005 -0.00008 0.03419 D55 -0.00253 -0.00006 -0.00006 0.00017 0.00011 -0.00242 D56 -3.13545 -0.00011 -0.00009 0.00007 -0.00002 -3.13547 D57 3.11842 0.00000 0.00000 0.00008 0.00008 3.11850 D58 -0.01450 -0.00005 -0.00003 -0.00002 -0.00006 -0.01455 D59 -0.49332 0.00003 0.00115 0.00125 0.00240 -0.49092 D60 1.59386 0.00003 0.00114 0.00138 0.00251 1.59637 D61 -2.60271 0.00003 0.00115 0.00124 0.00239 -2.60031 D62 2.66969 -0.00003 0.00109 0.00135 0.00244 2.67213 D63 -1.52631 -0.00003 0.00108 0.00147 0.00255 -1.52377 D64 0.56031 -0.00003 0.00109 0.00134 0.00243 0.56274 D65 0.00601 -0.00016 -0.00005 -0.00003 -0.00008 0.00593 D66 -3.10990 -0.00011 -0.00013 -0.00012 -0.00024 -3.11015 D67 3.13895 -0.00010 -0.00002 0.00008 0.00006 3.13901 D68 0.02304 -0.00006 -0.00009 -0.00002 -0.00011 0.02293 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005175 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-1.235119D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085068 0.084161 2.024568 2 6 0 0.075293 -0.068843 1.254917 3 6 0 1.420723 -0.093093 1.876262 4 6 0 1.661450 0.507216 3.119531 5 6 0 2.916265 0.465475 3.709055 6 6 0 3.982140 -0.185267 3.081589 7 6 0 3.747609 -0.795718 1.844873 8 6 0 2.495744 -0.754011 1.258821 9 1 0 2.341530 -1.265477 0.317310 10 1 0 4.567762 -1.312053 1.362665 11 6 0 5.352418 -0.258699 3.674654 12 8 0 6.251136 -0.837084 3.092855 13 6 0 5.607927 0.400104 5.016459 14 1 0 4.964610 -0.026505 5.790428 15 1 0 6.650073 0.246153 5.287630 16 1 0 5.399131 1.472162 4.971616 17 1 0 3.058962 0.953446 4.664805 18 1 0 0.866879 1.044442 3.621023 19 6 0 -2.341047 0.127672 1.435578 20 6 0 -2.497815 0.034301 0.051882 21 6 0 -1.343342 -0.111037 -0.719164 22 6 0 -0.085979 -0.158169 -0.134117 23 1 0 0.783604 -0.242217 -0.773686 24 1 0 -1.427403 -0.180925 -1.798460 25 6 0 -3.859420 0.114743 -0.588381 26 1 0 -4.639207 -0.240196 0.087795 27 1 0 -4.105559 1.146853 -0.858015 28 1 0 -3.905949 -0.479996 -1.502589 29 1 0 -3.217746 0.228654 2.066412 30 1 0 -1.014413 0.132224 3.103933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400790 0.000000 3 C 2.516427 1.482174 0.000000 4 C 2.986852 2.514861 1.401441 0.000000 5 C 4.358161 3.792019 2.430591 1.387026 0.000000 6 C 5.183289 4.314364 2.832343 2.422101 1.397593 7 C 4.915409 3.789762 2.430857 2.770279 2.399356 8 C 3.756477 2.515563 1.404890 2.397703 2.769048 9 H 4.059289 2.728895 2.157012 3.384877 3.851032 10 H 5.860206 4.662559 3.413722 3.852657 3.375291 11 C 6.654440 5.808548 4.326647 3.810254 2.541742 12 O 7.470597 6.489164 5.036518 4.782580 3.632867 13 C 7.338080 6.706650 5.257068 4.380011 2.993096 14 H 7.126890 6.669189 5.280555 4.281287 2.961398 15 H 8.396799 7.719439 6.252889 5.445656 4.059720 16 H 7.256479 6.673216 5.278160 4.281542 2.961774 17 H 4.989939 4.644857 3.399271 2.130735 1.082560 18 H 2.698315 2.732118 2.155207 1.082335 2.131417 19 C 1.387907 2.431040 3.793923 4.358868 5.737782 20 C 2.426897 2.842326 4.324295 5.189759 6.547754 21 C 2.762765 2.431316 3.791650 4.913917 6.171364 22 C 2.390989 1.401215 2.513168 3.752662 4.916541 23 H 3.380634 2.155688 2.729539 4.060714 5.014382 24 H 3.847468 3.404962 4.650067 5.848178 7.044005 25 C 3.811229 4.348955 5.830743 6.662030 8.031243 26 H 4.060567 4.859840 6.320048 7.031951 8.408130 27 H 4.308360 4.839620 6.289159 7.034799 8.404071 28 H 4.551536 4.860368 6.319792 7.303049 8.636999 29 H 2.137977 3.404576 4.653501 4.999321 6.354562 30 H 1.082742 2.155631 2.736389 2.702056 3.990922 6 7 8 9 10 6 C 0.000000 7 C 1.398971 0.000000 8 C 2.419778 1.382882 0.000000 9 H 3.391120 2.128657 1.082508 0.000000 10 H 2.137124 1.082487 2.148360 2.459887 0.000000 11 C 1.494919 2.492369 3.773880 4.620694 2.659048 12 O 2.360791 2.797645 4.180137 4.813750 2.460264 13 C 2.594141 3.866488 5.013732 5.960329 4.166970 14 H 2.885873 4.200022 5.211528 6.194403 4.627657 15 H 3.488640 4.621945 5.872826 6.749271 4.708437 16 H 2.885678 4.200872 5.212519 6.205333 4.633309 17 H 2.157660 3.389074 3.851409 4.933461 4.279380 18 H 3.392348 3.852207 3.386389 4.292417 4.934550 19 C 6.541405 6.171863 4.919670 5.011777 7.057603 20 C 7.156616 6.550501 5.197477 5.017881 7.311169 21 C 6.543087 5.741154 4.366282 3.998160 6.381034 22 C 5.185662 4.361108 2.993426 2.706052 5.022859 23 H 5.009692 3.993562 2.706370 2.159737 4.475309 24 H 7.285469 6.358663 5.006644 4.456185 6.871256 25 C 8.663068 8.038442 6.674953 6.416935 8.766967 26 H 9.126524 8.586886 7.248644 7.059360 9.356412 27 H 9.094278 8.529445 7.188288 6.983243 9.284618 28 H 9.128171 8.359554 6.977260 6.554388 8.983640 29 H 7.282876 7.043762 5.853359 6.016422 7.967633 30 H 5.006679 5.012300 4.063379 4.580523 6.023174 11 12 13 14 15 11 C 0.000000 12 O 1.216846 0.000000 13 C 1.516491 2.375837 0.000000 14 H 2.163517 3.096625 1.093106 0.000000 15 H 2.130839 2.479837 1.087797 1.779869 0.000000 16 H 2.163370 3.096493 1.093122 1.762176 1.779836 17 H 2.776623 3.983340 2.631933 2.420501 3.712715 18 H 4.671308 5.727943 4.983970 4.758639 6.071259 19 C 8.021979 8.803575 8.722564 8.506534 9.782259 20 C 8.650809 9.303277 9.512302 9.413947 10.542381 21 C 8.010034 8.528465 9.026559 9.064887 10.005190 22 C 6.640257 7.143760 7.698096 7.786271 8.656398 23 H 6.376681 6.722939 7.563891 7.785559 8.449468 24 H 8.713611 9.127731 9.812064 9.923351 10.753636 25 C 10.157307 10.801889 11.005740 10.889107 12.041354 26 H 10.615954 11.313100 11.388831 11.171347 12.438757 27 H 10.581777 11.260839 11.376242 11.306924 12.420299 28 H 10.609910 11.154013 11.566608 11.492632 12.572350 29 H 8.733366 9.583794 9.307239 8.993573 10.380290 30 H 6.404302 7.329930 6.898181 6.556765 7.970311 16 17 18 19 20 16 H 0.000000 17 H 2.416525 0.000000 18 H 4.748511 2.429607 0.000000 19 C 8.615195 6.345857 3.988411 0.000000 20 C 9.414509 7.280223 5.008025 1.395675 0.000000 21 C 8.963952 7.035660 5.005739 2.386485 1.395867 22 C 7.668959 5.844313 4.056512 2.762423 2.426642 23 H 7.566418 6.015317 4.579944 3.844621 3.394958 24 H 9.755419 7.949092 6.011327 3.374756 2.148458 25 C 10.884710 8.727164 6.396977 2.530224 1.506776 26 H 11.293897 9.035243 6.667157 2.689496 2.159212 27 H 11.154800 9.048166 6.693086 3.068029 2.156508 28 H 11.502642 9.412837 7.166254 3.383934 2.159566 29 H 9.178077 6.831840 4.445952 1.084781 2.148116 30 H 6.813018 4.438818 2.153783 2.131522 3.394861 21 22 23 24 25 21 C 0.000000 22 C 1.387610 0.000000 23 H 2.131685 1.082722 0.000000 24 H 1.084819 2.137750 2.437719 0.000000 25 C 2.529571 3.810471 4.660411 2.732475 0.000000 26 H 3.395673 4.559371 5.490814 3.725206 1.091450 27 H 3.038324 4.287672 5.083360 3.133680 1.094778 28 H 2.704967 4.070437 4.751816 2.513996 1.091630 29 H 3.374643 3.847067 4.929369 4.279056 2.733613 30 H 3.844923 3.381018 4.290570 4.929714 4.661282 26 27 28 29 30 26 H 0.000000 27 H 1.761602 0.000000 28 H 1.767624 1.761238 0.000000 29 H 2.480987 3.191171 3.703185 0.000000 30 H 4.730214 5.126566 5.473193 2.437299 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2369840 0.2022960 0.1874261 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1800643225 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.44D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.67D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000194 0.000163 0.000163 Rot= 1.000000 -0.000023 -0.000007 -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) = -655.458484150 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0043 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 -0.000140814 -0.002182498 0.000223816 2 6 0.000459573 0.004185906 -0.000829528 3 6 -0.000815901 -0.003882972 0.001608738 4 6 0.000502035 0.001879096 -0.001005383 5 6 -0.000001896 0.000002373 0.000001540 6 6 -0.000002032 -0.000003616 -0.000006600 7 6 0.000003518 0.000002549 0.000004912 8 6 0.000001821 -0.000003331 0.000001447 9 1 0.000001278 0.000001454 0.000000478 10 1 -0.000000653 0.000000537 -0.000001451 11 6 0.000001814 0.000000149 0.000002012 12 8 -0.000001848 0.000001246 0.000000478 13 6 -0.000001310 0.000001284 0.000000904 14 1 -0.000000319 0.000000034 0.000000284 15 1 0.000000075 0.000000324 0.000000033 16 1 0.000000093 -0.000000070 0.000001151 17 1 0.000000027 -0.000000485 -0.000000260 18 1 -0.000000777 -0.000000296 0.000000167 19 6 -0.000002817 -0.000002086 -0.000005736 20 6 0.000005458 0.000000980 0.000005967 21 6 -0.000000377 0.000000662 -0.000002967 22 6 -0.000004030 -0.000000120 0.000003287 23 1 0.000001255 -0.000000336 0.000000156 24 1 0.000001158 0.000001110 0.000000620 25 6 -0.000007859 0.000001339 -0.000003576 26 1 0.000000575 -0.000001059 -0.000000336 27 1 0.000001894 -0.000001954 0.000000595 28 1 0.000001740 -0.000001021 0.000000275 29 1 0.000000494 0.000000102 0.000000645 30 1 -0.000002174 0.000000700 -0.000001671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004185906 RMS 0.000717866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035809 RMS 0.000259275 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 29 out of 31 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= -1.27D-07 DEPred=-1.24D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.30D-03 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00419 0.01465 0.01612 Eigenvalues --- 0.01625 0.01774 0.01786 0.01847 0.02104 Eigenvalues --- 0.02137 0.02156 0.02167 0.02272 0.02337 Eigenvalues --- 0.02366 0.02516 0.02562 0.02619 0.02639 Eigenvalues --- 0.02729 0.03563 0.06481 0.06742 0.06870 Eigenvalues --- 0.07078 0.11833 0.12492 0.12942 0.13340 Eigenvalues --- 0.14371 0.14481 0.14919 0.15106 0.15796 Eigenvalues --- 0.15823 0.15924 0.15987 0.16075 0.16187 Eigenvalues --- 0.18726 0.19296 0.20198 0.20694 0.22071 Eigenvalues --- 0.22402 0.22943 0.23132 0.23459 0.25883 Eigenvalues --- 0.27773 0.27930 0.29768 0.30911 0.31761 Eigenvalues --- 0.32194 0.33504 0.33681 0.34064 0.34211 Eigenvalues --- 0.34463 0.34551 0.34646 0.35257 0.35354 Eigenvalues --- 0.35388 0.35586 0.35708 0.35846 0.35926 Eigenvalues --- 0.36244 0.37133 0.42226 0.42663 0.43094 Eigenvalues --- 0.43378 0.45395 0.46101 0.46602 0.47381 Eigenvalues --- 0.48086 0.50361 0.889131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.55D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41279 0.41241 0.40621 0.40613 0.40583 D62 A39 A38 A49 A51 1 0.40575 -0.00697 0.00689 0.00537 -0.00519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.08395141D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.84514 -0.75185 -0.09329 Iteration 1 RMS(Cart)= 0.00083067 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64711 -0.00000 -0.00007 0.00005 -0.00002 2.64709 R2 2.62276 0.00000 0.00005 -0.00001 0.00003 2.62280 R3 2.04609 -0.00000 -0.00001 0.00001 -0.00001 2.04608 R4 2.80090 0.00000 0.00011 -0.00010 0.00001 2.80091 R5 2.64791 -0.00001 0.00001 0.00001 0.00002 2.64793 R6 2.64834 -0.00000 -0.00005 0.00005 0.00000 2.64834 R7 2.65486 -0.00000 -0.00001 0.00002 0.00001 2.65486 R8 2.62110 -0.00000 0.00002 -0.00003 -0.00001 2.62109 R9 2.04532 0.00000 -0.00002 0.00002 0.00000 2.04532 R10 2.64107 0.00000 -0.00001 0.00002 0.00000 2.64107 R11 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 R12 2.64367 -0.00000 -0.00002 0.00000 -0.00002 2.64366 R13 2.82499 0.00000 0.00002 -0.00001 0.00001 2.82499 R14 2.61327 0.00000 0.00001 -0.00000 0.00000 2.61327 R15 2.04560 0.00000 0.00000 -0.00000 0.00000 2.04560 R16 2.04564 -0.00000 0.00000 -0.00001 -0.00000 2.04564 R17 2.29950 -0.00000 -0.00001 0.00001 -0.00000 2.29950 R18 2.86575 0.00000 0.00001 -0.00000 0.00000 2.86575 R19 2.06567 -0.00000 0.00000 -0.00000 0.00000 2.06567 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R22 2.63744 0.00000 -0.00003 -0.00001 -0.00004 2.63740 R23 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R24 2.63781 0.00001 0.00002 0.00001 0.00003 2.63783 R25 2.84739 0.00000 -0.00000 0.00003 0.00003 2.84742 R26 2.62220 0.00000 -0.00002 -0.00001 -0.00003 2.62217 R27 2.05001 -0.00000 0.00001 -0.00001 -0.00000 2.05001 R28 2.04605 0.00000 0.00000 -0.00000 0.00000 2.04605 R29 2.06254 -0.00000 -0.00001 -0.00000 -0.00002 2.06252 R30 2.06883 -0.00000 -0.00000 -0.00001 -0.00001 2.06882 R31 2.06288 -0.00000 0.00003 -0.00001 0.00002 2.06290 A1 2.11750 -0.00001 -0.00003 0.00003 0.00000 2.11751 A2 2.09269 0.00001 0.00010 -0.00007 0.00003 2.09271 A3 2.07226 -0.00000 -0.00006 0.00004 -0.00003 2.07223 A4 2.12162 0.00000 0.00009 -0.00007 0.00001 2.12164 A5 2.04462 0.00002 0.00001 -0.00003 -0.00001 2.04460 A6 2.11648 0.00000 -0.00010 0.00010 0.00000 2.11648 A7 2.11860 0.00000 0.00013 -0.00013 -0.00000 2.11860 A8 2.11538 0.00000 -0.00014 0.00016 0.00002 2.11539 A9 2.04875 0.00002 0.00001 -0.00003 -0.00002 2.04874 A10 2.11714 -0.00001 -0.00002 0.00003 0.00001 2.11715 A11 2.09158 0.00001 0.00007 -0.00008 -0.00001 2.09157 A12 2.07391 0.00000 -0.00004 0.00004 -0.00000 2.07390 A13 2.10964 -0.00000 0.00001 -0.00001 -0.00000 2.10964 A14 2.07251 0.00000 0.00000 0.00000 0.00001 2.07251 A15 2.10102 -0.00000 -0.00001 0.00000 -0.00000 2.10101 A16 2.06259 0.00001 0.00001 -0.00001 0.00000 2.06259 A17 2.14578 -0.00000 -0.00001 -0.00000 -0.00001 2.14577 A18 2.07481 -0.00000 -0.00000 0.00001 0.00001 2.07482 A19 2.10975 -0.00000 -0.00003 0.00003 -0.00000 2.10975 A20 2.06567 0.00000 0.00003 -0.00001 0.00002 2.06569 A21 2.10770 -0.00000 0.00000 -0.00002 -0.00002 2.10768 A22 2.11839 -0.00001 0.00002 -0.00001 0.00001 2.11840 A23 2.08922 0.00000 -0.00001 0.00001 0.00000 2.08923 A24 2.07522 0.00001 -0.00000 -0.00001 -0.00001 2.07521 A25 2.10674 -0.00000 -0.00001 -0.00000 -0.00001 2.10673 A26 2.07616 0.00000 0.00001 -0.00000 0.00001 2.07616 A27 2.10029 0.00000 -0.00000 0.00000 0.00000 2.10029 A28 1.93669 0.00000 -0.00000 0.00001 0.00000 1.93669 A29 1.89706 -0.00000 -0.00002 0.00001 -0.00001 1.89705 A30 1.93647 0.00000 0.00001 -0.00000 0.00001 1.93648 A31 1.90931 0.00000 -0.00001 0.00001 0.00000 1.90931 A32 1.87484 -0.00000 0.00001 -0.00001 0.00000 1.87484 A33 1.90924 -0.00000 0.00001 -0.00001 -0.00000 1.90923 A34 2.11798 0.00000 0.00002 -0.00001 0.00000 2.11798 A35 2.08001 -0.00000 -0.00002 0.00000 -0.00002 2.07999 A36 2.08517 0.00000 -0.00000 0.00001 0.00001 2.08518 A37 2.05071 0.00000 -0.00000 0.00000 0.00000 2.05071 A38 2.11672 -0.00000 0.00004 0.00002 0.00005 2.11677 A39 2.11557 -0.00000 -0.00004 -0.00002 -0.00005 2.11551 A40 2.11774 -0.00000 -0.00002 0.00002 -0.00001 2.11773 A41 2.08540 0.00000 0.00002 -0.00000 0.00001 2.08541 A42 2.08002 -0.00000 0.00001 -0.00001 -0.00001 2.08002 A43 2.11774 -0.00001 0.00002 -0.00000 0.00002 2.11776 A44 2.09218 0.00000 -0.00002 0.00001 -0.00002 2.09216 A45 2.07298 0.00001 0.00001 -0.00001 0.00000 2.07298 A46 1.94444 0.00000 0.00002 -0.00002 -0.00001 1.94443 A47 1.93709 -0.00000 -0.00002 0.00000 -0.00001 1.93707 A48 1.94474 -0.00000 -0.00001 -0.00001 -0.00002 1.94472 A49 1.87395 0.00000 0.00007 -0.00001 0.00006 1.87402 A50 1.88726 0.00000 0.00000 0.00001 0.00001 1.88726 A51 1.87317 0.00000 -0.00006 0.00003 -0.00002 1.87315 D1 3.12335 0.00041 0.00002 -0.00000 0.00002 3.12337 D2 0.01423 -0.00035 -0.00001 0.00002 0.00001 0.01424 D3 -0.05987 0.00046 0.00026 -0.00022 0.00004 -0.05983 D4 3.11419 -0.00030 0.00023 -0.00019 0.00004 3.11422 D5 -0.01141 0.00015 -0.00004 0.00003 -0.00001 -0.01143 D6 3.12181 0.00010 0.00006 -0.00005 0.00001 3.12183 D7 -3.11185 0.00010 -0.00028 0.00024 -0.00004 -3.11188 D8 0.02138 0.00005 -0.00018 0.00016 -0.00001 0.02137 D9 -0.41888 -0.00204 0.00000 0.00000 0.00000 -0.41888 D10 2.68939 -0.00124 -0.00012 0.00008 -0.00003 2.68936 D11 2.68891 -0.00124 0.00003 -0.00003 0.00001 2.68892 D12 -0.48601 -0.00044 -0.00008 0.00006 -0.00003 -0.48603 D13 -0.01154 0.00035 0.00008 -0.00007 0.00001 -0.01153 D14 3.10426 0.00030 0.00028 -0.00027 0.00001 3.10427 D15 -3.12076 -0.00041 0.00005 -0.00004 0.00000 -3.12076 D16 -0.00496 -0.00046 0.00025 -0.00025 0.00000 -0.00496 D17 3.12385 0.00041 -0.00013 0.00012 -0.00001 3.12384 D18 -0.05407 0.00046 0.00014 -0.00016 -0.00002 -0.05409 D19 0.01435 -0.00035 -0.00002 0.00004 0.00002 0.01438 D20 3.11962 -0.00030 0.00025 -0.00024 0.00001 3.11963 D21 -3.12470 -0.00041 0.00017 -0.00016 0.00001 -3.12469 D22 -0.01164 -0.00046 0.00042 -0.00037 0.00005 -0.01159 D23 -0.01514 0.00035 0.00006 -0.00008 -0.00002 -0.01516 D24 3.09791 0.00031 0.00031 -0.00029 0.00002 3.09793 D25 -0.00571 0.00015 -0.00003 0.00001 -0.00002 -0.00573 D26 3.12867 0.00010 0.00007 -0.00008 -0.00001 3.12866 D27 -3.11133 0.00010 -0.00030 0.00029 -0.00001 -3.11134 D28 0.02304 0.00005 -0.00020 0.00020 0.00000 0.02305 D29 -0.00268 0.00006 0.00003 -0.00002 0.00002 -0.00267 D30 -3.14146 -0.00001 0.00001 -0.00000 0.00001 -3.14145 D31 -3.13694 0.00011 -0.00007 0.00007 0.00000 -3.13694 D32 0.00747 0.00004 -0.00010 0.00009 -0.00001 0.00747 D33 0.00191 -0.00006 0.00001 -0.00002 -0.00001 0.00190 D34 -3.12736 -0.00011 -0.00009 0.00007 -0.00002 -3.12738 D35 3.14080 0.00001 0.00003 -0.00004 -0.00001 3.14080 D36 0.01153 -0.00004 -0.00006 0.00005 -0.00001 0.01152 D37 3.14083 0.00004 -0.00016 0.00015 -0.00001 3.14082 D38 -0.00078 0.00004 -0.00017 0.00016 -0.00000 -0.00078 D39 0.00207 -0.00004 -0.00018 0.00017 -0.00001 0.00206 D40 -3.13953 -0.00004 -0.00019 0.00018 -0.00001 -3.13955 D41 0.00726 -0.00015 -0.00006 0.00007 0.00002 0.00728 D42 -3.10602 -0.00010 -0.00030 0.00028 -0.00002 -3.10604 D43 3.13624 -0.00010 0.00004 -0.00002 0.00002 3.13626 D44 0.02296 -0.00005 -0.00021 0.00019 -0.00002 0.02294 D45 1.04145 0.00000 0.00005 -0.00005 -0.00000 1.04145 D46 -3.14147 0.00000 0.00003 -0.00003 -0.00001 -3.14148 D47 -1.04144 -0.00000 0.00003 -0.00004 -0.00001 -1.04145 D48 -2.10015 0.00000 0.00004 -0.00004 -0.00000 -2.10015 D49 0.00011 0.00000 0.00002 -0.00002 -0.00001 0.00010 D50 2.10014 -0.00000 0.00002 -0.00003 -0.00001 2.10013 D51 0.00512 0.00006 0.00002 -0.00003 -0.00001 0.00511 D52 -3.11579 -0.00000 0.00000 -0.00004 -0.00004 -3.11582 D53 -3.12809 0.00011 -0.00008 0.00005 -0.00003 -3.12812 D54 0.03419 0.00005 -0.00010 0.00004 -0.00006 0.03413 D55 -0.00242 -0.00006 0.00005 -0.00002 0.00003 -0.00239 D56 -3.13547 -0.00011 -0.00009 0.00012 0.00003 -3.13544 D57 3.11850 0.00000 0.00007 -0.00001 0.00006 3.11856 D58 -0.01455 -0.00005 -0.00007 0.00013 0.00006 -0.01450 D59 -0.49092 0.00003 0.00291 0.00022 0.00313 -0.48779 D60 1.59637 0.00003 0.00300 0.00019 0.00320 1.59957 D61 -2.60031 0.00003 0.00291 0.00023 0.00315 -2.59717 D62 2.67213 -0.00003 0.00290 0.00021 0.00310 2.67523 D63 -1.52377 -0.00003 0.00299 0.00018 0.00317 -1.52060 D64 0.56274 -0.00003 0.00290 0.00022 0.00312 0.56585 D65 0.00593 -0.00015 -0.00010 0.00007 -0.00003 0.00590 D66 -3.11015 -0.00010 -0.00030 0.00027 -0.00003 -3.11018 D67 3.13901 -0.00010 0.00004 -0.00007 -0.00003 3.13898 D68 0.02293 -0.00006 -0.00016 0.00014 -0.00003 0.02290 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005293 0.001800 NO RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-1.597597D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085076 0.084005 2.024595 2 6 0 0.075287 -0.068794 1.254923 3 6 0 1.420733 -0.093038 1.876247 4 6 0 1.661434 0.507102 3.119602 5 6 0 2.916249 0.465363 3.709117 6 6 0 3.982162 -0.185235 3.081563 7 6 0 3.747673 -0.795520 1.844768 8 6 0 2.495801 -0.753812 1.258726 9 1 0 2.341636 -1.265139 0.317133 10 1 0 4.567849 -1.311735 1.362468 11 6 0 5.352443 -0.258660 3.674633 12 8 0 6.251192 -0.836919 3.092759 13 6 0 5.607912 0.399984 5.016523 14 1 0 4.964616 -0.026760 5.790436 15 1 0 6.650066 0.246047 5.287673 16 1 0 5.399069 1.472038 4.971827 17 1 0 3.058919 0.953207 4.664935 18 1 0 0.866829 1.044207 3.621174 19 6 0 -2.341079 0.127489 1.435612 20 6 0 -2.497850 0.034307 0.051926 21 6 0 -1.343358 -0.110804 -0.719162 22 6 0 -0.086005 -0.157931 -0.134132 23 1 0 0.783585 -0.241826 -0.773714 24 1 0 -1.427409 -0.180518 -1.798471 25 6 0 -3.859452 0.114665 -0.588387 26 1 0 -4.639567 -0.237518 0.088834 27 1 0 -4.104346 1.146331 -0.860816 28 1 0 -3.906791 -0.482493 -1.500986 29 1 0 -3.217770 0.228322 2.066477 30 1 0 -1.014446 0.131954 3.103963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400780 0.000000 3 C 2.516432 1.482179 0.000000 4 C 2.986866 2.514865 1.401442 0.000000 5 C 4.358170 3.792025 2.430595 1.387022 0.000000 6 C 5.183298 4.314377 2.832351 2.422098 1.397596 7 C 4.915421 3.789785 2.430869 2.770275 2.399352 8 C 3.756485 2.515583 1.404894 2.397694 2.769040 9 H 4.059307 2.728925 2.157016 3.384870 3.851023 10 H 5.860210 4.662572 3.413726 3.852653 3.375295 11 C 6.654449 5.808565 4.326658 3.810249 2.541740 12 O 7.470602 6.489180 5.036526 4.782572 3.632862 13 C 7.338090 6.706663 5.257079 4.380009 2.993098 14 H 7.126892 6.669196 5.280566 4.281282 2.961398 15 H 8.396806 7.719451 6.252898 5.445653 4.059721 16 H 7.256511 6.673245 5.278186 4.281560 2.961795 17 H 4.989950 4.644860 3.399274 2.130734 1.082559 18 H 2.698330 2.732115 2.155204 1.082336 2.131411 19 C 1.387925 2.431048 3.793945 4.358903 5.737811 20 C 2.426896 2.842334 4.324310 5.189780 6.547772 21 C 2.762764 2.431323 3.791657 4.913929 6.171376 22 C 2.390979 1.401226 2.513183 3.752678 4.916562 23 H 3.380621 2.155689 2.729539 4.060717 5.014394 24 H 3.847467 3.404966 4.650066 5.848180 7.044008 25 C 3.811270 4.348979 5.830772 6.662084 8.031292 26 H 4.060167 4.859844 6.320044 7.031545 8.407785 27 H 4.309307 4.839650 6.289200 7.035379 8.404567 28 H 4.551123 4.860363 6.319801 7.303031 8.636983 29 H 2.137982 3.404573 4.653511 4.999342 6.354576 30 H 1.082739 2.155636 2.736422 2.702094 3.990956 6 7 8 9 10 6 C 0.000000 7 C 1.398963 0.000000 8 C 2.419770 1.382883 0.000000 9 H 3.391105 2.128650 1.082506 0.000000 10 H 2.137128 1.082487 2.148353 2.459862 0.000000 11 C 1.494922 2.492371 3.773882 4.620689 2.659071 12 O 2.360787 2.797643 4.180137 4.813741 2.460285 13 C 2.594150 3.866491 5.013733 5.960324 4.166993 14 H 2.885883 4.200029 5.211530 6.194405 4.627687 15 H 3.488644 4.621942 5.872823 6.749261 4.708455 16 H 2.885702 4.200885 5.212532 6.205338 4.633334 17 H 2.157659 3.389066 3.851399 4.933451 4.279382 18 H 3.392345 3.852204 3.386382 4.292414 4.934547 19 C 6.541432 6.171892 4.919694 5.011808 7.057619 20 C 7.156638 6.550531 5.197505 5.017920 7.311187 21 C 6.543105 5.741182 4.366308 3.998197 6.381049 22 C 5.185694 4.361152 2.993468 2.706102 5.022890 23 H 5.009716 3.993600 2.706404 2.159777 4.475335 24 H 7.285480 6.358686 5.006665 4.456218 6.871266 25 C 8.663105 8.038471 6.674977 6.416955 8.766974 26 H 9.126521 8.587227 7.249048 7.060122 9.356954 27 H 9.094341 8.529078 7.187833 6.982366 9.283967 28 H 9.128182 8.359598 6.977307 6.554459 8.983681 29 H 7.282888 7.043778 5.853371 6.016446 7.967638 30 H 5.006716 5.012340 4.063412 4.580565 6.023209 11 12 13 14 15 11 C 0.000000 12 O 1.216844 0.000000 13 C 1.516491 2.375838 0.000000 14 H 2.163518 3.096627 1.093106 0.000000 15 H 2.130834 2.479831 1.087798 1.779870 0.000000 16 H 2.163377 3.096497 1.093121 1.762176 1.779833 17 H 2.776611 3.983327 2.631926 2.420489 3.712710 18 H 4.671301 5.727933 4.983963 4.758626 6.071253 19 C 8.022008 8.803598 8.722594 8.506554 9.782286 20 C 8.650834 9.303303 9.512325 9.413959 10.542403 21 C 8.010059 8.528492 9.026580 9.064903 10.005211 22 C 6.640297 7.143802 7.698130 7.786300 8.656432 23 H 6.376718 6.722981 7.563921 7.785585 8.449499 24 H 8.713631 9.127755 9.812078 9.923363 10.753650 25 C 10.157348 10.801919 11.005790 10.889148 12.041400 26 H 10.615963 11.313332 11.388563 11.171080 12.438552 27 H 10.581831 11.260604 11.376647 11.307580 12.420620 28 H 10.609927 11.154046 11.566602 11.492362 12.572346 29 H 8.733377 9.583801 9.307250 8.993574 10.380299 30 H 6.404336 7.329961 6.898213 6.556790 7.970342 16 17 18 19 20 16 H 0.000000 17 H 2.416541 0.000000 18 H 4.748526 2.429604 0.000000 19 C 8.615249 6.345890 3.988449 0.000000 20 C 9.414554 7.280241 5.008043 1.395652 0.000000 21 C 8.963988 7.035671 5.005746 2.386478 1.395882 22 C 7.669006 5.844332 4.056519 2.762412 2.426638 23 H 7.566457 6.015326 4.579940 3.844611 3.394960 24 H 9.755444 7.949093 6.011325 3.374752 2.148479 25 C 10.884790 8.727222 6.397045 2.530255 1.506790 26 H 11.293380 9.034668 6.666382 2.688883 2.159214 27 H 11.155299 9.048955 6.694120 3.069321 2.156507 28 H 11.502892 9.412807 7.166225 3.383362 2.159568 29 H 9.178116 6.831857 4.445976 1.084779 2.148102 30 H 6.813069 4.438850 2.153812 2.131519 3.394842 21 22 23 24 25 21 C 0.000000 22 C 1.387595 0.000000 23 H 2.131674 1.082724 0.000000 24 H 1.084819 2.137733 2.437700 0.000000 25 C 2.529558 3.810454 4.660389 2.732447 0.000000 26 H 3.396161 4.559713 5.491320 3.726008 1.091441 27 H 3.037022 4.286751 5.081972 3.131408 1.094772 28 H 2.705659 4.070877 4.752523 2.515357 1.091638 29 H 3.374642 3.847054 4.929358 4.279061 2.733675 30 H 3.844919 3.381020 4.290572 4.929710 4.661310 26 27 28 29 30 26 H 0.000000 27 H 1.761629 0.000000 28 H 1.767626 1.761225 0.000000 29 H 2.479836 3.193400 3.702270 0.000000 30 H 4.729590 5.127955 5.472547 2.437274 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2369932 0.2022945 0.1874250 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1786805065 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.44D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.67D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000012 0.000208 0.000010 Rot= 1.000000 -0.000038 -0.000001 -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) = -655.458484151 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0043 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 -0.000141361 -0.002180942 0.000221301 2 6 0.000456737 0.004185373 -0.000825504 3 6 -0.000813316 -0.003887165 0.001610340 4 6 0.000496880 0.001882762 -0.001005217 5 6 0.000000483 -0.000000819 0.000000614 6 6 0.000000095 0.000000911 0.000000588 7 6 0.000000392 0.000000202 0.000000600 8 6 -0.000001343 0.000000534 -0.000001804 9 1 -0.000000075 0.000000205 -0.000000515 10 1 -0.000000008 0.000000643 0.000000055 11 6 -0.000000630 0.000000290 -0.000000360 12 8 0.000000396 0.000000623 0.000000625 13 6 -0.000000447 0.000000418 0.000001221 14 1 -0.000000199 0.000000004 0.000000141 15 1 -0.000000250 0.000000265 0.000000364 16 1 -0.000000510 0.000000225 0.000000378 17 1 -0.000000298 0.000000025 0.000000422 18 1 -0.000000685 -0.000000340 0.000000025 19 6 0.000001514 -0.000000521 0.000000235 20 6 -0.000001639 0.000000198 -0.000000943 21 6 0.000000254 -0.000000263 -0.000000527 22 6 0.000000820 -0.000000254 -0.000000176 23 1 0.000000676 0.000000280 0.000000060 24 1 0.000000251 0.000000393 -0.000000407 25 6 0.000002110 -0.000000043 0.000000795 26 1 0.000000028 -0.000000848 -0.000000667 27 1 -0.000000093 -0.000000543 -0.000000594 28 1 0.000000113 -0.000000605 -0.000000949 29 1 -0.000000331 -0.000000513 -0.000000445 30 1 0.000000437 -0.000000492 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004185373 RMS 0.000718020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035833 RMS 0.000259275 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 29 out of 31 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= -4.63D-10 DEPred=-1.60D-10 R= 2.90D+00 Trust test= 2.90D+00 RLast= 7.71D-03 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00004 0.00136 0.00419 0.01473 0.01563 Eigenvalues --- 0.01613 0.01774 0.01792 0.01848 0.02104 Eigenvalues --- 0.02130 0.02156 0.02167 0.02274 0.02335 Eigenvalues --- 0.02370 0.02521 0.02555 0.02627 0.02630 Eigenvalues --- 0.02713 0.03563 0.06478 0.06743 0.06859 Eigenvalues --- 0.07076 0.11982 0.12561 0.12938 0.13223 Eigenvalues --- 0.14365 0.14481 0.14912 0.15107 0.15768 Eigenvalues --- 0.15805 0.15928 0.15991 0.16076 0.16180 Eigenvalues --- 0.18620 0.19547 0.20179 0.20678 0.22113 Eigenvalues --- 0.22457 0.22924 0.23056 0.23458 0.25776 Eigenvalues --- 0.27765 0.27966 0.29725 0.30830 0.31892 Eigenvalues --- 0.32703 0.33502 0.33672 0.34036 0.34205 Eigenvalues --- 0.34474 0.34557 0.34646 0.35259 0.35343 Eigenvalues --- 0.35387 0.35587 0.35714 0.35872 0.35927 Eigenvalues --- 0.36278 0.37145 0.42215 0.42686 0.43097 Eigenvalues --- 0.43910 0.45463 0.45834 0.46576 0.47375 Eigenvalues --- 0.48097 0.50356 0.888851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.50D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41372 0.41197 0.40708 0.40635 0.40532 D62 A39 A38 A49 A51 1 0.40459 -0.00723 0.00707 0.00590 -0.00493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.01942277D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.31039 -0.31562 0.00523 0.00000 Iteration 1 RMS(Cart)= 0.00025632 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64709 -0.00001 -0.00001 -0.00000 -0.00001 2.64708 R2 2.62280 -0.00000 0.00001 -0.00000 0.00001 2.62281 R3 2.04608 0.00000 -0.00000 0.00000 0.00000 2.04608 R4 2.80091 -0.00000 0.00000 -0.00001 -0.00000 2.80091 R5 2.64793 -0.00000 0.00001 0.00000 0.00001 2.64794 R6 2.64834 -0.00000 0.00000 -0.00000 -0.00000 2.64834 R7 2.65486 -0.00001 0.00000 -0.00000 -0.00000 2.65486 R8 2.62109 0.00000 -0.00000 0.00000 0.00000 2.62109 R9 2.04532 0.00000 0.00000 -0.00000 0.00000 2.04532 R10 2.64107 0.00000 0.00000 -0.00000 -0.00000 2.64107 R11 2.04574 0.00000 -0.00000 0.00000 0.00000 2.04574 R12 2.64366 0.00001 -0.00000 0.00001 0.00000 2.64366 R13 2.82499 -0.00000 0.00000 -0.00000 -0.00000 2.82499 R14 2.61327 0.00000 0.00000 0.00000 0.00000 2.61327 R15 2.04560 -0.00000 0.00000 -0.00000 -0.00000 2.04560 R16 2.04564 0.00000 -0.00000 0.00000 0.00000 2.04564 R17 2.29950 0.00000 -0.00000 0.00000 -0.00000 2.29950 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86576 R19 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R22 2.63740 0.00001 -0.00001 0.00001 -0.00001 2.63739 R23 2.04994 0.00000 -0.00000 0.00000 -0.00000 2.04994 R24 2.63783 0.00001 0.00001 0.00000 0.00001 2.63784 R25 2.84742 -0.00000 0.00001 -0.00001 -0.00000 2.84742 R26 2.62217 0.00000 -0.00001 0.00000 -0.00001 2.62217 R27 2.05001 0.00000 -0.00000 0.00000 0.00000 2.05001 R28 2.04605 0.00000 0.00000 -0.00000 0.00000 2.04605 R29 2.06252 0.00000 -0.00001 0.00000 -0.00000 2.06252 R30 2.06882 -0.00000 -0.00000 0.00000 -0.00000 2.06882 R31 2.06290 0.00000 0.00000 0.00000 0.00001 2.06290 A1 2.11751 -0.00001 0.00000 -0.00001 -0.00001 2.11750 A2 2.09271 0.00001 0.00001 -0.00001 -0.00000 2.09271 A3 2.07223 0.00000 -0.00001 0.00001 0.00001 2.07224 A4 2.12164 -0.00000 0.00000 -0.00001 -0.00000 2.12163 A5 2.04460 0.00002 -0.00000 0.00001 0.00001 2.04461 A6 2.11648 0.00000 0.00000 -0.00000 -0.00000 2.11648 A7 2.11860 0.00000 -0.00000 0.00001 0.00000 2.11860 A8 2.11539 -0.00000 0.00001 -0.00002 -0.00001 2.11538 A9 2.04874 0.00002 -0.00001 0.00001 0.00001 2.04874 A10 2.11715 -0.00001 0.00000 -0.00001 -0.00000 2.11714 A11 2.09157 0.00001 -0.00000 0.00000 -0.00000 2.09157 A12 2.07390 0.00000 -0.00000 0.00000 0.00000 2.07391 A13 2.10964 -0.00000 -0.00000 0.00000 -0.00000 2.10964 A14 2.07251 0.00000 0.00000 -0.00000 0.00000 2.07251 A15 2.10101 -0.00000 -0.00000 0.00000 -0.00000 2.10101 A16 2.06259 0.00000 0.00000 0.00000 0.00000 2.06260 A17 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A18 2.07482 -0.00000 0.00000 -0.00000 0.00000 2.07482 A19 2.10975 -0.00000 -0.00000 0.00000 0.00000 2.10975 A20 2.06569 0.00000 0.00001 -0.00000 0.00000 2.06569 A21 2.10768 -0.00000 -0.00000 0.00000 -0.00000 2.10768 A22 2.11840 -0.00001 0.00000 -0.00001 -0.00000 2.11840 A23 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A24 2.07521 0.00001 -0.00000 0.00001 0.00000 2.07521 A25 2.10673 0.00000 -0.00000 0.00000 0.00000 2.10673 A26 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A27 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A28 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A29 1.89705 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A30 1.93648 -0.00000 0.00000 -0.00000 -0.00000 1.93648 A31 1.90931 0.00000 0.00000 0.00000 0.00000 1.90931 A32 1.87484 0.00000 -0.00000 0.00000 0.00000 1.87485 A33 1.90923 0.00000 -0.00000 0.00000 0.00000 1.90923 A34 2.11798 -0.00000 0.00000 0.00000 0.00000 2.11798 A35 2.07999 0.00000 -0.00000 0.00001 0.00000 2.08000 A36 2.08518 -0.00000 0.00000 -0.00001 -0.00000 2.08518 A37 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A38 2.11677 -0.00000 0.00002 0.00000 0.00002 2.11679 A39 2.11551 -0.00000 -0.00002 -0.00000 -0.00002 2.11549 A40 2.11773 -0.00000 -0.00000 -0.00000 -0.00000 2.11773 A41 2.08541 0.00000 0.00000 -0.00000 0.00000 2.08541 A42 2.08002 -0.00000 -0.00000 0.00000 0.00000 2.08002 A43 2.11776 -0.00001 0.00000 -0.00001 -0.00000 2.11776 A44 2.09216 0.00000 -0.00000 0.00000 -0.00000 2.09216 A45 2.07298 0.00001 0.00000 0.00001 0.00001 2.07299 A46 1.94443 0.00000 -0.00000 0.00000 0.00000 1.94443 A47 1.93707 0.00000 -0.00000 0.00001 0.00000 1.93708 A48 1.94472 0.00000 -0.00001 0.00001 -0.00000 1.94472 A49 1.87402 -0.00000 0.00002 -0.00000 0.00001 1.87403 A50 1.88726 -0.00000 0.00000 -0.00001 -0.00000 1.88726 A51 1.87315 -0.00000 -0.00001 -0.00001 -0.00001 1.87313 D1 3.12337 0.00041 0.00001 -0.00000 0.00000 3.12337 D2 0.01424 -0.00035 0.00000 -0.00000 -0.00000 0.01424 D3 -0.05983 0.00046 0.00001 -0.00001 0.00001 -0.05982 D4 3.11422 -0.00030 0.00001 -0.00000 0.00001 3.11423 D5 -0.01143 0.00015 -0.00000 0.00001 0.00000 -0.01142 D6 3.12183 0.00010 0.00000 0.00000 0.00000 3.12183 D7 -3.11188 0.00011 -0.00001 0.00001 -0.00000 -3.11189 D8 0.02137 0.00006 -0.00000 0.00000 -0.00000 0.02136 D9 -0.41888 -0.00204 0.00000 0.00000 0.00000 -0.41888 D10 2.68936 -0.00124 -0.00001 0.00001 0.00000 2.68936 D11 2.68892 -0.00124 0.00000 -0.00000 0.00000 2.68892 D12 -0.48603 -0.00044 -0.00000 0.00001 0.00000 -0.48603 D13 -0.01153 0.00035 0.00000 -0.00000 0.00000 -0.01153 D14 3.10427 0.00030 0.00000 -0.00000 0.00000 3.10427 D15 -3.12076 -0.00041 -0.00000 -0.00000 -0.00000 -3.12076 D16 -0.00496 -0.00046 -0.00000 -0.00000 -0.00000 -0.00496 D17 3.12384 0.00041 -0.00000 -0.00000 -0.00001 3.12383 D18 -0.05409 0.00046 -0.00001 0.00001 0.00000 -0.05409 D19 0.01438 -0.00035 0.00001 -0.00001 -0.00001 0.01437 D20 3.11963 -0.00031 0.00000 -0.00000 0.00000 3.11963 D21 -3.12469 -0.00041 0.00000 0.00000 0.00001 -3.12468 D22 -0.01159 -0.00046 0.00001 -0.00001 0.00000 -0.01159 D23 -0.01516 0.00035 -0.00001 0.00001 0.00001 -0.01516 D24 3.09793 0.00031 0.00001 -0.00000 0.00000 3.09794 D25 -0.00573 0.00015 -0.00001 0.00001 0.00001 -0.00572 D26 3.12866 0.00010 -0.00000 0.00000 0.00000 3.12866 D27 -3.11134 0.00010 -0.00000 -0.00000 -0.00000 -3.11134 D28 0.02305 0.00005 0.00000 -0.00001 -0.00001 0.02304 D29 -0.00267 0.00006 0.00000 -0.00001 -0.00000 -0.00267 D30 -3.14145 -0.00001 0.00000 -0.00000 -0.00000 -3.14145 D31 -3.13694 0.00011 0.00000 -0.00000 0.00000 -3.13694 D32 0.00747 0.00004 -0.00000 0.00000 0.00000 0.00747 D33 0.00190 -0.00006 -0.00000 0.00001 0.00000 0.00190 D34 -3.12738 -0.00011 -0.00001 0.00001 0.00000 -3.12738 D35 3.14080 0.00001 -0.00000 0.00000 0.00000 3.14080 D36 0.01152 -0.00004 -0.00000 0.00000 -0.00000 0.01152 D37 3.14082 0.00004 -0.00000 -0.00001 -0.00001 3.14081 D38 -0.00078 0.00004 -0.00000 -0.00001 -0.00001 -0.00080 D39 0.00206 -0.00004 -0.00000 -0.00001 -0.00001 0.00205 D40 -3.13955 -0.00004 -0.00000 -0.00001 -0.00001 -3.13956 D41 0.00728 -0.00015 0.00001 -0.00001 -0.00000 0.00727 D42 -3.10604 -0.00010 -0.00001 0.00000 -0.00000 -3.10604 D43 3.13626 -0.00010 0.00001 -0.00001 -0.00000 3.13625 D44 0.02294 -0.00005 -0.00001 0.00001 0.00000 0.02294 D45 1.04145 0.00000 -0.00000 0.00001 0.00001 1.04146 D46 -3.14148 0.00000 -0.00000 0.00001 0.00001 -3.14147 D47 -1.04145 -0.00000 -0.00000 0.00001 0.00001 -1.04144 D48 -2.10015 0.00000 -0.00000 0.00001 0.00001 -2.10014 D49 0.00010 0.00000 -0.00000 0.00001 0.00001 0.00011 D50 2.10013 -0.00000 -0.00000 0.00001 0.00001 2.10014 D51 0.00511 0.00006 -0.00000 -0.00000 -0.00000 0.00511 D52 -3.11582 -0.00000 -0.00001 -0.00000 -0.00002 -3.11584 D53 -3.12812 0.00011 -0.00001 0.00000 -0.00001 -3.12812 D54 0.03413 0.00005 -0.00002 0.00000 -0.00002 0.03412 D55 -0.00239 -0.00006 0.00001 -0.00001 0.00000 -0.00239 D56 -3.13544 -0.00011 0.00001 -0.00000 0.00001 -3.13544 D57 3.11856 0.00000 0.00002 -0.00000 0.00001 3.11857 D58 -0.01450 -0.00005 0.00002 0.00000 0.00002 -0.01448 D59 -0.48779 0.00003 0.00096 0.00000 0.00096 -0.48683 D60 1.59957 0.00003 0.00098 0.00000 0.00098 1.60055 D61 -2.59717 0.00003 0.00096 0.00000 0.00097 -2.59620 D62 2.67523 -0.00003 0.00095 -0.00000 0.00095 2.67618 D63 -1.52060 -0.00003 0.00097 0.00000 0.00097 -1.51963 D64 0.56585 -0.00003 0.00095 -0.00000 0.00095 0.56681 D65 0.00590 -0.00015 -0.00001 0.00001 -0.00000 0.00590 D66 -3.11018 -0.00010 -0.00001 0.00001 -0.00000 -3.11018 D67 3.13898 -0.00010 -0.00001 0.00000 -0.00001 3.13898 D68 0.02290 -0.00005 -0.00001 0.00000 -0.00001 0.02290 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001646 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-2.055660D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4008 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3879 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4822 -DE/DX = 0.0 ! ! R5 R(2,22) 1.4012 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4014 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4049 -DE/DX = 0.0 ! ! R8 R(4,5) 1.387 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0823 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3976 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.399 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4949 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3829 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0825 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2168 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3957 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3959 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5068 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3876 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0827 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0914 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.3242 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.9036 -DE/DX = 0.0 ! ! A3 A(19,1,30) 118.7303 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5609 -DE/DX = 0.0 ! ! A5 A(1,2,22) 117.147 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.2654 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3868 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.2031 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.3839 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.3036 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.8384 -DE/DX = 0.0 ! ! A12 A(5,4,18) 118.8259 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8735 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.7461 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3791 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.178 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.9436 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.8782 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.8797 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3551 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.7614 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.3756 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.7039 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.9008 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7067 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9554 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3379 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9641 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6929 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9519 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3954 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4207 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.391 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.3513 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.1749 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4721 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.4971 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.2821 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.21 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.3369 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4851 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.1762 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.3386 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.8721 -DE/DX = 0.0 ! ! A45 A(21,22,23) 118.7731 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4077 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9862 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4242 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3732 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1321 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3234 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 178.956 -DE/DX = 0.0004 ! ! D2 D(19,1,2,22) 0.816 -DE/DX = -0.0004 ! ! D3 D(30,1,2,3) -3.4281 -DE/DX = 0.0005 ! ! D4 D(30,1,2,22) 178.4319 -DE/DX = -0.0003 ! ! D5 D(2,1,19,20) -0.6547 -DE/DX = 0.0002 ! ! D6 D(2,1,19,29) 178.8674 -DE/DX = 0.0001 ! ! D7 D(30,1,19,20) -178.2978 -DE/DX = 0.0001 ! ! D8 D(30,1,19,29) 1.2242 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -24.0001 -DE/DX = -0.002 ! ! D10 D(1,2,3,8) 154.0888 -DE/DX = -0.0012 ! ! D11 D(22,2,3,4) 154.0635 -DE/DX = -0.0012 ! ! D12 D(22,2,3,8) -27.8476 -DE/DX = -0.0004 ! ! D13 D(1,2,22,21) -0.6606 -DE/DX = 0.0004 ! ! D14 D(1,2,22,23) 177.8616 -DE/DX = 0.0003 ! ! D15 D(3,2,22,21) -178.8065 -DE/DX = -0.0004 ! ! D16 D(3,2,22,23) -0.2842 -DE/DX = -0.0005 ! ! D17 D(2,3,4,5) 178.9827 -DE/DX = 0.0004 ! ! D18 D(2,3,4,18) -3.0993 -DE/DX = 0.0005 ! ! D19 D(8,3,4,5) 0.8237 -DE/DX = -0.0004 ! ! D20 D(8,3,4,18) 178.7417 -DE/DX = -0.0003 ! ! D21 D(2,3,8,7) -179.0314 -DE/DX = -0.0004 ! ! D22 D(2,3,8,9) -0.6642 -DE/DX = -0.0005 ! ! D23 D(4,3,8,7) -0.8688 -DE/DX = 0.0004 ! ! D24 D(4,3,8,9) 177.4985 -DE/DX = 0.0003 ! ! D25 D(3,4,5,6) -0.3281 -DE/DX = 0.0002 ! ! D26 D(3,4,5,17) 179.259 -DE/DX = 0.0001 ! ! D27 D(18,4,5,6) -178.2666 -DE/DX = 0.0001 ! ! D28 D(18,4,5,17) 1.3204 -DE/DX = 0.0001 ! ! D29 D(4,5,6,7) -0.1529 -DE/DX = 0.0001 ! ! D30 D(4,5,6,11) -179.9919 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.7332 -DE/DX = 0.0001 ! ! D32 D(17,5,6,11) 0.4278 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.1087 -DE/DX = -0.0001 ! ! D34 D(5,6,7,10) -179.1856 -DE/DX = -0.0001 ! ! D35 D(11,6,7,8) 179.9544 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.6601 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) 179.9557 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0449 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.1178 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.8828 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.417 -DE/DX = -0.0002 ! ! D42 D(6,7,8,9) -177.963 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) 179.6943 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) 1.3143 -DE/DX = -0.0001 ! ! D45 D(6,11,13,14) 59.6708 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9935 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6707 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3298 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0059 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3287 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.2927 -DE/DX = 0.0001 ! ! D52 D(1,19,20,25) -178.5236 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.2279 -DE/DX = 0.0001 ! ! D54 D(29,19,20,25) 1.9558 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.1369 -DE/DX = -0.0001 ! ! D56 D(19,20,21,24) -179.6477 -DE/DX = -0.0001 ! ! D57 D(25,20,21,22) 178.6803 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -0.8305 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -27.9483 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 91.6485 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -148.8067 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 153.2793 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -87.1238 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 32.421 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.3382 -DE/DX = -0.0002 ! ! D66 D(20,21,22,23) -178.2 -DE/DX = -0.0001 ! ! D67 D(24,21,22,2) 179.8505 -DE/DX = -0.0001 ! ! D68 D(24,21,22,23) 1.3124 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03066137 RMS(Int)= 0.01313686 Iteration 2 RMS(Cart)= 0.00163172 RMS(Int)= 0.01312283 Iteration 3 RMS(Cart)= 0.00001645 RMS(Int)= 0.01312282 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.01312282 Iteration 1 RMS(Cart)= 0.01877354 RMS(Int)= 0.00772633 Iteration 2 RMS(Cart)= 0.01102378 RMS(Int)= 0.00860924 Iteration 3 RMS(Cart)= 0.00647971 RMS(Int)= 0.00980489 Iteration 4 RMS(Cart)= 0.00381047 RMS(Int)= 0.01066693 Iteration 5 RMS(Cart)= 0.00224127 RMS(Int)= 0.01121574 Iteration 6 RMS(Cart)= 0.00131843 RMS(Int)= 0.01155085 Iteration 7 RMS(Cart)= 0.00077561 RMS(Int)= 0.01175185 Iteration 8 RMS(Cart)= 0.00045630 RMS(Int)= 0.01187135 Iteration 9 RMS(Cart)= 0.00026845 RMS(Int)= 0.01194208 Iteration 10 RMS(Cart)= 0.00015793 RMS(Int)= 0.01198384 Iteration 11 RMS(Cart)= 0.00009292 RMS(Int)= 0.01200845 Iteration 12 RMS(Cart)= 0.00005466 RMS(Int)= 0.01202295 Iteration 13 RMS(Cart)= 0.00003216 RMS(Int)= 0.01203149 Iteration 14 RMS(Cart)= 0.00001892 RMS(Int)= 0.01203651 Iteration 15 RMS(Cart)= 0.00001113 RMS(Int)= 0.01203947 Iteration 16 RMS(Cart)= 0.00000655 RMS(Int)= 0.01204121 Iteration 17 RMS(Cart)= 0.00000385 RMS(Int)= 0.01204223 Iteration 18 RMS(Cart)= 0.00000227 RMS(Int)= 0.01204283 Iteration 19 RMS(Cart)= 0.00000133 RMS(Int)= 0.01204319 Iteration 20 RMS(Cart)= 0.00000078 RMS(Int)= 0.01204340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067930 0.165433 2.009948 2 6 0 0.079461 -0.093436 1.247553 3 6 0 1.433335 -0.065335 1.850352 4 6 0 1.650464 0.458204 3.132930 5 6 0 2.903508 0.421103 3.726518 6 6 0 3.989994 -0.164970 3.072054 7 6 0 3.775439 -0.722390 1.807457 8 6 0 2.524961 -0.685082 1.218150 9 1 0 2.386106 -1.164734 0.257621 10 1 0 4.609110 -1.198935 1.307598 11 6 0 5.359270 -0.231707 3.668231 12 8 0 6.275567 -0.756394 3.063131 13 6 0 5.591461 0.365803 5.042748 14 1 0 4.956469 -0.115898 5.791057 15 1 0 6.636223 0.226072 5.311579 16 1 0 5.354345 1.433019 5.050309 17 1 0 3.026934 0.857816 4.709532 18 1 0 0.836872 0.936998 3.662727 19 6 0 -2.328053 0.208841 1.429786 20 6 0 -2.501945 0.028320 0.057123 21 6 0 -1.359504 -0.196700 -0.712111 22 6 0 -0.098589 -0.243891 -0.134837 23 1 0 0.762389 -0.381619 -0.776949 24 1 0 -1.455038 -0.325190 -1.785202 25 6 0 -3.866810 0.108406 -0.576238 26 1 0 -4.650465 -0.175202 0.128863 27 1 0 -4.083373 1.127416 -0.913429 28 1 0 -3.940973 -0.545169 -1.447737 29 1 0 -3.194208 0.383991 2.059350 30 1 0 -0.984710 0.293547 3.082134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401701 0.000000 3 C 2.516953 1.482272 0.000000 4 C 2.955752 2.515354 1.402228 0.000000 5 C 4.334085 3.792790 2.432700 1.387026 0.000000 6 C 5.178787 4.315807 2.835311 2.421869 1.397232 7 C 4.928231 3.790690 2.432902 2.768790 2.398048 8 C 3.776134 2.516224 1.405494 2.395460 2.767463 9 H 4.095163 2.729150 2.157138 3.382676 3.849134 10 H 5.880781 4.662988 3.415433 3.851173 3.374134 11 C 6.649550 5.809921 4.329587 3.810218 2.541717 12 O 7.475688 6.490575 5.039405 4.782436 3.632818 13 C 7.320212 6.707947 5.259970 4.380342 2.993428 14 H 7.118238 6.665519 5.286226 4.280759 2.960632 15 H 8.382030 7.720721 6.255802 5.445933 4.060003 16 H 7.217768 6.679478 5.278173 4.283146 2.963613 17 H 4.953287 4.645188 3.400981 2.130735 1.082713 18 H 2.637283 2.732861 2.155259 1.082526 2.131009 19 C 1.387942 2.433250 3.794745 4.334915 5.717452 20 C 2.426670 2.845278 4.325606 5.185354 6.545048 21 C 2.761479 2.433427 3.792549 4.926779 6.185174 22 C 2.388990 1.401906 2.513891 3.772324 4.936077 23 H 3.378776 2.155933 2.730003 4.096478 5.050739 24 H 3.846262 3.406758 4.650535 5.869061 7.066324 25 C 3.811213 4.352012 5.831815 6.657372 8.027994 26 H 4.060674 4.861106 6.323624 7.009089 8.388158 27 H 4.308647 4.846598 6.284521 7.049664 8.416917 28 H 4.551365 4.861331 6.323829 7.297495 8.634437 29 H 2.138052 3.406443 4.654001 4.962754 6.321626 30 H 1.083015 2.155900 2.737339 2.640802 3.943315 6 7 8 9 10 6 C 0.000000 7 C 1.398555 0.000000 8 C 2.419462 1.382885 0.000000 9 H 3.390136 2.127888 1.082573 0.000000 10 H 2.136749 1.082572 2.148424 2.458733 0.000000 11 C 1.494923 2.492342 3.773824 4.619795 2.659109 12 O 2.360870 2.797948 4.180440 4.813058 2.460653 13 C 2.594234 3.866420 5.013515 5.959386 4.167105 14 H 2.886079 4.199015 5.210343 6.190778 4.625476 15 H 3.488683 4.621962 5.872720 6.748357 4.708683 16 H 2.885917 4.201764 5.213176 6.207143 4.635779 17 H 2.157524 3.388118 3.849968 4.931620 4.278628 18 H 3.391962 3.851074 3.384781 4.290938 4.933419 19 C 6.538693 6.185665 4.939194 5.048166 7.079619 20 C 7.160478 6.559938 5.208331 5.035536 7.323725 21 C 6.552713 5.743885 4.365031 3.988367 6.380287 22 C 5.196815 4.359995 2.984667 2.678747 5.015492 23 H 5.027842 3.984188 2.679397 2.078476 4.450911 24 H 7.298424 6.357898 4.999004 4.430841 6.863144 25 C 8.666842 8.048366 6.686119 6.435462 8.780615 26 H 9.127980 8.608888 7.275525 7.106975 9.390271 27 H 9.095801 8.519738 7.176271 6.962720 9.268449 28 H 9.136373 8.376796 6.995344 6.582100 9.006842 29 H 7.275966 7.061410 5.878727 6.065037 7.997660 30 H 4.995800 5.031495 4.092669 4.633234 6.055354 11 12 13 14 15 11 C 0.000000 12 O 1.216981 0.000000 13 C 1.516650 2.376176 0.000000 14 H 2.163804 3.097069 1.093259 0.000000 15 H 2.130907 2.480087 1.087807 1.780004 0.000000 16 H 2.163672 3.096944 1.093267 1.762429 1.779943 17 H 2.776897 3.983708 2.632472 2.416800 3.713291 18 H 4.670973 5.727696 4.983657 4.754940 6.070964 19 C 8.018706 8.810322 8.706138 8.496494 9.768668 20 C 8.654849 9.311100 9.511760 9.408865 10.542985 21 C 8.020633 8.535808 9.041611 9.065828 10.019742 22 C 6.652195 7.149791 7.717239 7.790135 8.674215 23 H 6.396359 6.729175 7.599174 7.797411 8.481827 24 H 8.728314 9.135345 9.836235 9.927282 10.776674 25 C 10.161286 10.810212 11.004460 10.883152 12.041343 26 H 10.617208 11.328102 11.372599 11.151553 12.426218 27 H 10.583115 11.254750 11.386769 11.323193 12.428712 28 H 10.619129 11.170059 11.568213 11.478192 12.576178 29 H 8.725226 9.590865 9.278414 8.978255 10.355641 30 H 6.392611 7.335827 6.862598 6.542439 7.940629 16 17 18 19 20 16 H 0.000000 17 H 2.421535 0.000000 18 H 4.751735 2.428671 0.000000 19 C 8.580562 6.312985 3.941191 0.000000 20 C 9.414158 7.273340 4.997377 1.395360 0.000000 21 C 8.996513 7.053159 5.024793 2.385430 1.395538 22 C 7.709232 5.869460 4.085472 2.761073 2.426328 23 H 7.637795 6.063483 4.631956 3.843066 3.394054 24 H 9.807304 7.979294 6.043666 3.373943 2.148288 25 C 10.883121 8.719213 6.385923 2.530216 1.506790 26 H 11.265133 8.999561 6.620880 2.689514 2.159330 27 H 11.168262 9.069004 6.722074 3.068482 2.156594 28 H 11.512635 9.403832 7.151326 3.383812 2.159698 29 H 9.117239 6.778685 4.373355 1.085012 2.148172 30 H 6.734666 4.365788 2.017245 2.131197 3.394561 21 22 23 24 25 21 C 0.000000 22 C 1.387581 0.000000 23 H 2.130922 1.082847 0.000000 24 H 1.084970 2.137819 2.436543 0.000000 25 C 2.529453 3.810307 4.659387 2.732442 0.000000 26 H 3.396782 4.560026 5.492003 3.727854 1.091658 27 H 3.035337 4.285463 5.077127 3.127011 1.094978 28 H 2.706761 4.071657 4.753769 2.518361 1.091866 29 H 3.374068 3.845978 4.928022 4.278811 2.733983 30 H 3.844101 3.379786 4.289606 4.928996 4.660951 26 27 28 29 30 26 H 0.000000 27 H 1.762038 0.000000 28 H 1.768029 1.761620 0.000000 29 H 2.481967 3.190722 3.704140 0.000000 30 H 4.730676 5.124605 5.473817 2.436421 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2378824 0.2025373 0.1869354 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.1922428957 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.18D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.91D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.001605 0.012258 -0.005866 Rot= 0.999996 -0.001587 -0.000525 -0.002325 Ang= -0.33 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) = -655.456829414 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0043 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 -0.000590101 -0.004936126 0.000823536 2 6 0.000444831 0.013407961 -0.003235042 3 6 -0.001716414 -0.012722984 0.005880670 4 6 0.001146623 0.004580506 -0.001966978 5 6 -0.000511598 0.000407953 -0.000038242 6 6 0.000403915 -0.000051994 0.000161959 7 6 -0.000180326 -0.000104022 -0.000375912 8 6 0.000339452 0.001632369 -0.001108065 9 1 0.000574347 0.000226006 0.000195799 10 1 -0.000082532 -0.000011403 0.000004747 11 6 -0.000017248 -0.000050194 -0.000054885 12 8 -0.000094698 0.000089812 0.000083165 13 6 -0.000054568 0.000011982 -0.000010072 14 1 0.000061716 0.000039630 -0.000064635 15 1 -0.000007475 -0.000002319 0.000008487 16 1 0.000008096 -0.000094406 -0.000011753 17 1 -0.000064580 -0.000161314 -0.000034949 18 1 0.001215370 0.000018806 0.000196178 19 6 0.000274747 -0.000084900 0.000574892 20 6 -0.000227003 0.000053941 -0.000200542 21 6 0.000330548 -0.000132156 -0.000145787 22 6 0.000140670 -0.001808544 0.000202434 23 1 -0.000615720 -0.000184789 -0.000118824 24 1 0.000041995 0.000022603 0.000101687 25 6 -0.000098747 -0.000036652 -0.000037213 26 1 0.000100780 0.000039070 -0.000111963 27 1 0.000015776 -0.000114297 0.000034519 28 1 -0.000001164 0.000096183 0.000131688 29 1 0.000143740 0.000096670 -0.000108297 30 1 -0.000980432 -0.000227393 -0.000776603 ------------------------------------------------------------------- Cartesian Forces: Max 0.013407961 RMS 0.002246970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004356441 RMS 0.000749192 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 30 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00004 0.00136 0.00419 0.01481 0.01563 Eigenvalues --- 0.01614 0.01776 0.01791 0.01849 0.02105 Eigenvalues --- 0.02131 0.02158 0.02170 0.02276 0.02342 Eigenvalues --- 0.02373 0.02522 0.02557 0.02628 0.02632 Eigenvalues --- 0.02713 0.03563 0.06479 0.06743 0.06860 Eigenvalues --- 0.07075 0.11982 0.12558 0.12938 0.13221 Eigenvalues --- 0.14365 0.14481 0.14912 0.15104 0.15769 Eigenvalues --- 0.15804 0.15928 0.15991 0.16076 0.16179 Eigenvalues --- 0.18553 0.19499 0.20178 0.20675 0.22105 Eigenvalues --- 0.22446 0.22912 0.23045 0.23437 0.25773 Eigenvalues --- 0.27721 0.27966 0.29725 0.30827 0.31890 Eigenvalues --- 0.32698 0.33488 0.33662 0.34035 0.34205 Eigenvalues --- 0.34474 0.34557 0.34647 0.35260 0.35343 Eigenvalues --- 0.35387 0.35587 0.35715 0.35872 0.35927 Eigenvalues --- 0.36277 0.37132 0.42215 0.42671 0.43080 Eigenvalues --- 0.43878 0.45462 0.45833 0.46573 0.47370 Eigenvalues --- 0.48096 0.50350 0.888851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.93778924D-04 EMin= 3.50255123D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03963293 RMS(Int)= 0.00049749 Iteration 2 RMS(Cart)= 0.00158918 RMS(Int)= 0.00010577 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00010577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010577 Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00001073 Iteration 2 RMS(Cart)= 0.00001519 RMS(Int)= 0.00001196 Iteration 3 RMS(Cart)= 0.00000893 RMS(Int)= 0.00001362 Iteration 4 RMS(Cart)= 0.00000525 RMS(Int)= 0.00001481 Iteration 5 RMS(Cart)= 0.00000308 RMS(Int)= 0.00001557 Iteration 6 RMS(Cart)= 0.00000181 RMS(Int)= 0.00001603 Iteration 7 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001631 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64883 0.00047 0.00000 0.00036 0.00040 2.64924 R2 2.62283 -0.00036 0.00000 -0.00072 -0.00072 2.62211 R3 2.04660 -0.00087 0.00000 -0.00216 -0.00216 2.04444 R4 2.80109 0.00198 0.00000 0.00544 0.00544 2.80652 R5 2.64922 0.00037 0.00000 0.00104 0.00109 2.65031 R6 2.64983 0.00058 0.00000 0.00064 0.00069 2.65052 R7 2.65600 0.00045 0.00000 0.00112 0.00117 2.65717 R8 2.62110 -0.00033 0.00000 -0.00060 -0.00060 2.62050 R9 2.04568 -0.00081 0.00000 -0.00203 -0.00203 2.04365 R10 2.64039 0.00006 0.00000 -0.00010 -0.00015 2.64024 R11 2.04603 -0.00010 0.00000 -0.00022 -0.00022 2.04581 R12 2.64289 -0.00005 0.00000 0.00013 0.00008 2.64297 R13 2.82500 -0.00012 0.00000 -0.00098 -0.00098 2.82402 R14 2.61327 -0.00030 0.00000 -0.00067 -0.00067 2.61260 R15 2.04577 -0.00006 0.00000 -0.00018 -0.00018 2.04559 R16 2.04577 -0.00035 0.00000 -0.00172 -0.00172 2.04404 R17 2.29976 -0.00015 0.00000 -0.00005 -0.00005 2.29971 R18 2.86605 -0.00009 0.00000 -0.00029 -0.00029 2.86576 R19 2.06596 -0.00010 0.00000 -0.00025 -0.00025 2.06571 R20 2.05566 -0.00000 0.00000 -0.00002 -0.00002 2.05564 R21 2.06597 -0.00009 0.00000 -0.00029 -0.00029 2.06569 R22 2.63685 0.00003 0.00000 -0.00007 -0.00012 2.63673 R23 2.05038 -0.00016 0.00000 -0.00045 -0.00045 2.04992 R24 2.63718 -0.00012 0.00000 -0.00005 -0.00010 2.63709 R25 2.84742 -0.00002 0.00000 -0.00068 -0.00068 2.84674 R26 2.62215 -0.00027 0.00000 -0.00064 -0.00064 2.62151 R27 2.05030 -0.00011 0.00000 -0.00028 -0.00028 2.05001 R28 2.04628 -0.00040 0.00000 -0.00190 -0.00190 2.04438 R29 2.06293 -0.00015 0.00000 -0.00045 -0.00045 2.06248 R30 2.06921 -0.00012 0.00000 -0.00034 -0.00034 2.06887 R31 2.06333 -0.00016 0.00000 -0.00038 -0.00038 2.06295 A1 2.11953 0.00023 0.00000 0.00242 0.00249 2.12202 A2 2.09141 0.00081 0.00000 0.00671 0.00667 2.09809 A3 2.07132 -0.00104 0.00000 -0.00895 -0.00899 2.06233 A4 2.12113 0.00225 0.00000 0.00615 0.00562 2.12675 A5 2.04002 -0.00065 0.00000 -0.00337 -0.00373 2.03629 A6 2.11653 -0.00134 0.00000 0.00280 0.00226 2.11880 A7 2.11821 0.00225 0.00000 0.00618 0.00562 2.12383 A8 2.11545 -0.00135 0.00000 0.00282 0.00224 2.11770 A9 2.04406 -0.00064 0.00000 -0.00325 -0.00363 2.04043 A10 2.11922 0.00021 0.00000 0.00226 0.00234 2.12156 A11 2.09025 0.00083 0.00000 0.00678 0.00674 2.09699 A12 2.07300 -0.00103 0.00000 -0.00890 -0.00894 2.06405 A13 2.10976 0.00022 0.00000 0.00123 0.00121 2.11098 A14 2.07230 -0.00013 0.00000 -0.00131 -0.00130 2.07100 A15 2.10112 -0.00009 0.00000 0.00008 0.00009 2.10120 A16 2.06170 -0.00019 0.00000 -0.00237 -0.00244 2.05926 A17 2.14620 0.00010 0.00000 0.00119 0.00122 2.14741 A18 2.07525 0.00009 0.00000 0.00122 0.00125 2.07650 A19 2.10982 0.00007 0.00000 0.00124 0.00123 2.11104 A20 2.06555 0.00002 0.00000 0.00039 0.00040 2.06595 A21 2.10768 -0.00009 0.00000 -0.00157 -0.00156 2.10612 A22 2.12062 0.00040 0.00000 0.00211 0.00220 2.12281 A23 2.08845 0.00030 0.00000 0.00598 0.00594 2.09439 A24 2.07388 -0.00070 0.00000 -0.00814 -0.00818 2.06570 A25 2.10668 0.00002 0.00000 0.00011 0.00011 2.10679 A26 2.07609 0.00001 0.00000 -0.00016 -0.00016 2.07593 A27 2.10041 -0.00003 0.00000 0.00006 0.00006 2.10047 A28 1.93673 0.00000 0.00000 -0.00015 -0.00015 1.93658 A29 1.89695 0.00002 0.00000 0.00022 0.00022 1.89717 A30 1.93654 -0.00002 0.00000 -0.00011 -0.00011 1.93643 A31 1.90931 -0.00001 0.00000 -0.00002 -0.00002 1.90929 A32 1.87486 0.00001 0.00000 -0.00004 -0.00004 1.87483 A33 1.90921 0.00001 0.00000 0.00010 0.00010 1.90931 A34 2.11800 0.00022 0.00000 0.00111 0.00109 2.11909 A35 2.07977 -0.00011 0.00000 -0.00112 -0.00111 2.07866 A36 2.08541 -0.00011 0.00000 0.00000 0.00001 2.08542 A37 2.05001 -0.00020 0.00000 -0.00228 -0.00235 2.04766 A38 2.11707 0.00010 0.00000 0.00116 0.00119 2.11827 A39 2.11578 0.00011 0.00000 0.00122 0.00125 2.11703 A40 2.11773 0.00005 0.00000 0.00109 0.00108 2.11881 A41 2.08540 0.00001 0.00000 0.00037 0.00037 2.08577 A42 2.07998 -0.00006 0.00000 -0.00142 -0.00141 2.07856 A43 2.11999 0.00041 0.00000 0.00217 0.00225 2.12224 A44 2.09139 0.00027 0.00000 0.00585 0.00581 2.09720 A45 2.07162 -0.00068 0.00000 -0.00805 -0.00810 2.06353 A46 1.94436 0.00002 0.00000 0.00019 0.00019 1.94455 A47 1.93698 0.00001 0.00000 -0.00000 -0.00000 1.93698 A48 1.94466 0.00001 0.00000 0.00006 0.00006 1.94472 A49 1.87412 -0.00001 0.00000 -0.00004 -0.00004 1.87408 A50 1.88733 -0.00002 0.00000 0.00007 0.00007 1.88739 A51 1.87322 -0.00001 0.00000 -0.00028 -0.00028 1.87293 D1 3.08089 0.00121 0.00000 0.02993 0.02990 3.11079 D2 0.05050 -0.00123 0.00000 -0.02641 -0.02634 0.02416 D3 -0.10737 0.00132 0.00000 0.03435 0.03434 -0.07303 D4 -3.13775 -0.00112 0.00000 -0.02198 -0.02190 3.12353 D5 -0.02727 0.00052 0.00000 0.01291 0.01291 -0.01436 D6 3.11113 0.00041 0.00000 0.01077 0.01077 3.12190 D7 -3.12273 0.00037 0.00000 0.00813 0.00816 -3.11457 D8 0.01568 0.00026 0.00000 0.00600 0.00602 0.02170 D9 -0.20944 -0.00436 0.00000 0.00000 0.00000 -0.20944 D10 2.81676 -0.00162 0.00000 0.06028 0.06038 2.87715 D11 2.81609 -0.00175 0.00000 0.05842 0.05852 2.87461 D12 -0.44089 0.00098 0.00000 0.11870 0.11890 -0.32199 D13 -0.04778 0.00121 0.00000 0.02449 0.02441 -0.02337 D14 3.07312 0.00117 0.00000 0.02269 0.02259 3.09572 D15 -3.07848 -0.00147 0.00000 -0.03192 -0.03178 -3.11026 D16 0.04242 -0.00151 0.00000 -0.03372 -0.03360 0.00882 D17 3.08138 0.00131 0.00000 0.03197 0.03195 3.11333 D18 -0.10151 0.00140 0.00000 0.03582 0.03580 -0.06571 D19 0.05065 -0.00126 0.00000 -0.02630 -0.02623 0.02442 D20 -3.13224 -0.00117 0.00000 -0.02245 -0.02238 3.12857 D21 -3.08250 -0.00153 0.00000 -0.03233 -0.03219 -3.11469 D22 0.03570 -0.00159 0.00000 -0.03465 -0.03453 0.00117 D23 -0.05158 0.00128 0.00000 0.02607 0.02600 -0.02558 D24 3.06662 0.00122 0.00000 0.02375 0.02366 3.09027 D25 -0.02131 0.00050 0.00000 0.01143 0.01144 -0.00987 D26 3.11811 0.00042 0.00000 0.01029 0.01028 3.12839 D27 -3.12200 0.00036 0.00000 0.00726 0.00729 -3.11470 D28 0.01742 0.00028 0.00000 0.00612 0.00614 0.02356 D29 -0.00914 0.00026 0.00000 0.00457 0.00457 -0.00457 D30 -3.14065 0.00000 0.00000 -0.00038 -0.00038 -3.14103 D31 3.13467 0.00035 0.00000 0.00574 0.00574 3.14041 D32 0.00315 0.00009 0.00000 0.00079 0.00080 0.00395 D33 0.00826 -0.00024 0.00000 -0.00482 -0.00483 0.00344 D34 -3.11580 -0.00043 0.00000 -0.00937 -0.00937 -3.12516 D35 3.14020 0.00001 0.00000 -0.00008 -0.00008 3.14011 D36 0.01614 -0.00018 0.00000 -0.00463 -0.00463 0.01151 D37 3.13714 0.00015 0.00000 0.00400 0.00401 3.14115 D38 -0.00446 0.00014 0.00000 0.00401 0.00402 -0.00044 D39 0.00570 -0.00011 0.00000 -0.00096 -0.00096 0.00474 D40 -3.13590 -0.00012 0.00000 -0.00095 -0.00096 -3.13686 D41 0.02305 -0.00054 0.00000 -0.01091 -0.01090 0.01216 D42 -3.09533 -0.00050 0.00000 -0.00879 -0.00877 -3.10411 D43 -3.13649 -0.00035 0.00000 -0.00623 -0.00623 3.14046 D44 0.02831 -0.00030 0.00000 -0.00411 -0.00411 0.02420 D45 1.04149 0.00001 0.00000 -0.00015 -0.00015 1.04134 D46 -3.14147 0.00000 0.00000 -0.00014 -0.00014 3.14158 D47 -1.04150 0.00001 0.00000 0.00006 0.00006 -1.04144 D48 -2.10011 -0.00000 0.00000 -0.00014 -0.00014 -2.10025 D49 0.00011 -0.00001 0.00000 -0.00013 -0.00013 -0.00002 D50 2.10008 0.00000 0.00000 0.00007 0.00007 2.10015 D51 -0.00097 0.00022 0.00000 0.00344 0.00344 0.00247 D52 -3.11574 0.00000 0.00000 -0.00080 -0.00080 -3.11654 D53 -3.13937 0.00033 0.00000 0.00558 0.00559 -3.13378 D54 0.02905 0.00011 0.00000 0.00134 0.00135 0.03040 D55 0.00370 -0.00024 0.00000 -0.00537 -0.00537 -0.00167 D56 -3.12421 -0.00040 0.00000 -0.00911 -0.00911 -3.13331 D57 3.11850 -0.00002 0.00000 -0.00114 -0.00114 3.11736 D58 -0.00941 -0.00018 0.00000 -0.00488 -0.00487 -0.01429 D59 -0.49004 0.00011 0.00000 0.00304 0.00304 -0.48700 D60 1.59734 0.00011 0.00000 0.00310 0.00311 1.60045 D61 -2.59941 0.00011 0.00000 0.00278 0.00279 -2.59663 D62 2.67938 -0.00011 0.00000 -0.00131 -0.00131 2.67807 D63 -1.51642 -0.00011 0.00000 -0.00124 -0.00124 -1.51766 D64 0.57001 -0.00011 0.00000 -0.00156 -0.00156 0.56845 D65 0.02172 -0.00049 0.00000 -0.00899 -0.00898 0.01274 D66 -3.09941 -0.00046 0.00000 -0.00737 -0.00735 -3.10677 D67 -3.13351 -0.00032 0.00000 -0.00525 -0.00525 -3.13876 D68 0.02854 -0.00029 0.00000 -0.00363 -0.00362 0.02492 Item Value Threshold Converged? Maximum Force 0.002247 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.151667 0.001800 NO RMS Displacement 0.039340 0.001200 NO Predicted change in Energy=-3.588632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080419 0.209433 2.005727 2 6 0 0.071968 -0.068698 1.257386 3 6 0 1.423769 -0.073291 1.872430 4 6 0 1.649284 0.436264 3.159587 5 6 0 2.906181 0.400568 3.744307 6 6 0 3.995903 -0.158298 3.071839 7 6 0 3.779001 -0.685046 1.794512 8 6 0 2.524653 -0.649470 1.214226 9 1 0 2.396590 -1.100436 0.239434 10 1 0 4.615613 -1.133492 1.274189 11 6 0 5.369288 -0.221917 3.657514 12 8 0 6.288466 -0.719062 3.033865 13 6 0 5.602308 0.343854 5.045088 14 1 0 4.978332 -0.164792 5.784585 15 1 0 6.650416 0.211256 5.304302 16 1 0 5.351227 1.407142 5.080856 17 1 0 3.029861 0.818435 4.735319 18 1 0 0.842142 0.901710 3.708605 19 6 0 -2.336831 0.247687 1.418118 20 6 0 -2.507309 0.027322 0.050921 21 6 0 -1.362975 -0.236474 -0.702935 22 6 0 -0.105605 -0.276311 -0.118231 23 1 0 0.750084 -0.452797 -0.756218 24 1 0 -1.453767 -0.405449 -1.770661 25 6 0 -3.867926 0.100594 -0.591487 26 1 0 -4.657827 -0.151149 0.118356 27 1 0 -4.071998 1.109874 -0.963360 28 1 0 -3.944889 -0.580413 -1.441219 29 1 0 -3.203556 0.448654 2.038707 30 1 0 -1.011678 0.362620 3.074489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401915 0.000000 3 C 2.523620 1.485149 0.000000 4 C 2.972225 2.522158 1.402596 0.000000 5 C 4.353409 3.799704 2.434340 1.386709 0.000000 6 C 5.200083 4.324065 2.839310 2.422360 1.397154 7 C 4.945570 3.796115 2.434632 2.767031 2.396263 8 C 3.789555 2.520878 1.406115 2.393641 2.765765 9 H 4.114017 2.739448 2.160575 3.383372 3.846665 10 H 5.897743 4.666774 3.416106 3.849411 3.372978 11 C 6.671820 5.817705 4.333098 3.810455 2.542031 12 O 7.497975 6.497977 5.042938 4.782530 3.632926 13 C 7.342657 6.715768 5.263074 4.380645 2.994052 14 H 7.150404 6.676614 5.286610 4.281874 2.962461 15 H 8.405142 7.728641 6.259117 5.446261 4.060630 16 H 7.228900 6.683383 5.283049 4.282320 2.962736 17 H 4.971515 4.651038 3.401593 2.129549 1.082595 18 H 2.659940 2.746514 2.158809 1.081453 2.124306 19 C 1.387559 2.434799 3.801518 4.354008 5.737918 20 C 2.427024 2.849113 4.333750 5.206563 6.564014 21 C 2.759623 2.435173 3.798036 4.944224 6.197538 22 C 2.386924 1.402483 2.518518 3.785695 4.944515 23 H 3.378997 2.159160 2.740012 4.114913 5.062777 24 H 3.844291 3.407394 4.654316 5.885979 7.076276 25 C 3.811504 4.355428 5.839791 6.680032 8.048455 26 H 4.060793 4.865712 6.329981 7.026648 8.406315 27 H 4.309967 4.846978 6.296431 7.084173 8.447498 28 H 4.550877 4.866154 6.329292 7.314083 8.648073 29 H 2.136827 3.406930 4.659637 4.980621 6.343522 30 H 1.081871 2.159210 2.750704 2.663341 3.974886 6 7 8 9 10 6 C 0.000000 7 C 1.398597 0.000000 8 C 2.420031 1.382529 0.000000 9 H 3.386435 2.121763 1.081661 0.000000 10 H 2.136957 1.082478 2.147088 2.448647 0.000000 11 C 1.494406 2.492846 3.774176 4.614326 2.660682 12 O 2.360454 2.799030 4.181174 4.806349 2.463057 13 C 2.593531 3.866436 5.013397 5.954570 4.168428 14 H 2.885169 4.198779 5.209955 6.187853 4.627485 15 H 3.488109 4.622446 5.872946 6.743031 4.710688 16 H 2.885074 4.201095 5.212485 6.201386 4.635370 17 H 2.157408 3.386740 3.848126 4.929105 4.278322 18 H 3.387521 3.847947 3.385104 4.296516 4.930265 19 C 6.557678 6.197989 4.947776 5.060830 7.089770 20 C 7.173017 6.562414 5.208835 5.035434 7.319828 21 C 6.555349 5.733967 4.354277 3.970998 6.360596 22 C 5.197388 4.349232 2.972028 2.658587 4.996348 23 H 5.027533 3.966673 2.659027 2.030207 4.419073 24 H 7.294504 6.338020 4.979651 4.398720 6.829241 25 C 8.679101 8.048957 6.684928 6.432500 8.773491 26 H 9.143859 8.618272 7.282670 7.119031 9.396682 27 H 9.109452 8.512684 7.166099 6.940808 9.247372 28 H 9.143416 8.374925 6.993649 6.580985 8.997862 29 H 7.298491 7.078207 5.890503 6.082656 8.014180 30 H 5.034604 5.068191 4.121959 4.668443 6.094739 11 12 13 14 15 11 C 0.000000 12 O 1.216955 0.000000 13 C 1.516495 2.376052 0.000000 14 H 2.163456 3.096793 1.093125 0.000000 15 H 2.130925 2.480199 1.087798 1.779873 0.000000 16 H 2.163345 3.096664 1.093116 1.762175 1.779877 17 H 2.777933 3.984639 2.634134 2.421618 3.714946 18 H 4.664783 5.722292 4.975597 4.749230 6.062922 19 C 8.038638 8.828420 8.728922 8.529231 9.791546 20 C 8.666627 9.317763 9.529311 9.431152 10.559156 21 C 8.021041 8.528840 9.049404 9.072223 10.025059 22 C 6.650840 7.142540 7.721705 7.791155 8.676717 23 H 6.393072 6.716345 7.604858 7.793788 8.484385 24 H 8.720829 9.117236 9.838906 9.925299 10.775584 25 C 10.172716 10.815143 11.023406 10.907842 12.058528 26 H 10.633611 11.342136 11.392457 11.178636 12.445953 27 H 10.595472 11.254423 11.414045 11.360810 12.452360 28 H 10.624476 11.169922 11.579093 11.489511 12.585280 29 H 8.750078 9.615217 9.305512 9.019491 10.383701 30 H 6.434154 7.379959 6.901335 6.595681 7.981395 16 17 18 19 20 16 H 0.000000 17 H 2.419651 0.000000 18 H 4.740293 2.418097 0.000000 19 C 8.594546 6.334900 3.972398 0.000000 20 C 9.431900 7.295868 5.036073 1.395296 0.000000 21 C 9.013003 7.069968 5.061590 2.383626 1.395487 22 C 7.722793 5.881034 4.114685 2.759223 2.426723 23 H 7.661678 6.080327 4.666670 3.840242 3.390073 24 H 9.825310 7.995535 6.082945 3.372640 2.148348 25 C 10.902996 8.744691 6.427855 2.530692 1.506431 26 H 11.279887 9.019811 6.651922 2.689884 2.158965 27 H 11.199022 9.110230 6.783757 3.070115 2.156139 28 H 11.528469 9.420909 7.185614 3.383402 2.159273 29 H 9.130043 6.801761 4.400170 1.084772 2.147923 30 H 6.753007 4.393195 2.032086 2.124336 3.389882 21 22 23 24 25 21 C 0.000000 22 C 1.387244 0.000000 23 H 2.124772 1.081840 0.000000 24 H 1.084820 2.136525 2.426582 0.000000 25 C 2.529983 3.810654 4.653966 2.733988 0.000000 26 H 3.396741 4.560084 5.486472 3.728144 1.091419 27 H 3.036326 4.285793 5.073197 3.130985 1.094797 28 H 2.707330 4.072207 4.746397 2.518895 1.091668 29 H 3.372497 3.843860 4.924986 4.278146 2.735042 30 H 3.840736 3.379744 4.294534 4.925530 4.654695 26 27 28 29 30 26 H 0.000000 27 H 1.761671 0.000000 28 H 1.767718 1.761130 0.000000 29 H 2.482421 3.194340 3.703841 0.000000 30 H 4.721979 5.121345 5.466686 2.425814 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2407925 0.2021261 0.1863460 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.6813795804 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 7.71D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.003862 0.009920 0.002442 Rot= 0.999999 -0.000953 -0.000434 -0.000941 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457212179 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0043 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 -0.000167842 -0.003325631 0.000828707 2 6 0.000695250 0.006723765 -0.001938434 3 6 -0.000953961 -0.006442635 0.002491906 4 6 0.000450147 0.003063263 -0.001399729 5 6 0.000037951 0.000012505 -0.000007831 6 6 -0.000027062 -0.000039202 -0.000049079 7 6 0.000026641 -0.000026725 0.000094071 8 6 -0.000050862 0.000107229 -0.000090424 9 1 0.000028719 0.000136493 -0.000044077 10 1 0.000006278 0.000012908 -0.000018985 11 6 0.000043002 -0.000002295 -0.000003707 12 8 -0.000023937 0.000012001 0.000008884 13 6 -0.000005287 -0.000015872 0.000001470 14 1 0.000003190 0.000004051 0.000000517 15 1 0.000000669 0.000003914 0.000000047 16 1 0.000002595 0.000004822 0.000001025 17 1 -0.000011177 -0.000003753 -0.000009020 18 1 -0.000127671 -0.000097598 0.000026274 19 6 -0.000025473 -0.000028738 -0.000081683 20 6 0.000030496 0.000007006 0.000037660 21 6 -0.000039766 0.000051532 -0.000009995 22 6 0.000058537 -0.000129503 0.000104066 23 1 -0.000015899 -0.000145859 0.000033590 24 1 -0.000007963 -0.000013678 0.000003516 25 6 -0.000027023 -0.000004356 -0.000047013 26 1 -0.000006411 0.000000973 0.000007811 27 1 0.000001221 0.000002206 0.000008832 28 1 0.000006646 0.000001079 0.000014688 29 1 0.000005050 0.000011305 0.000003672 30 1 0.000093939 0.000120792 0.000033243 ------------------------------------------------------------------- Cartesian Forces: Max 0.006723765 RMS 0.001162300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002869496 RMS 0.000373654 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 30 out of 31 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=-3.59D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 2.0492D+00 5.7619D-01 Trust test= 1.07D+00 RLast= 1.92D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00136 0.00419 0.01293 0.01563 Eigenvalues --- 0.01607 0.01774 0.01797 0.01814 0.02095 Eigenvalues --- 0.02129 0.02156 0.02167 0.02274 0.02340 Eigenvalues --- 0.02375 0.02526 0.02556 0.02628 0.02630 Eigenvalues --- 0.02713 0.03563 0.06477 0.06742 0.06859 Eigenvalues --- 0.07077 0.12080 0.12561 0.12943 0.13234 Eigenvalues --- 0.14371 0.14482 0.14912 0.15113 0.15771 Eigenvalues --- 0.15808 0.15929 0.15992 0.16076 0.16180 Eigenvalues --- 0.18612 0.19574 0.20179 0.20678 0.22111 Eigenvalues --- 0.22456 0.22920 0.23052 0.23456 0.25785 Eigenvalues --- 0.27964 0.28052 0.29726 0.30850 0.31900 Eigenvalues --- 0.32707 0.33527 0.33900 0.34045 0.34207 Eigenvalues --- 0.34477 0.34560 0.34647 0.35261 0.35343 Eigenvalues --- 0.35388 0.35588 0.35714 0.35872 0.35942 Eigenvalues --- 0.36287 0.37498 0.42235 0.42685 0.43081 Eigenvalues --- 0.44048 0.45514 0.45834 0.46926 0.47377 Eigenvalues --- 0.48100 0.50366 0.888841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45630715D-05 EMin= 3.50260362D-05 Quartic linear search produced a step of 0.14517. Iteration 1 RMS(Cart)= 0.00958036 RMS(Int)= 0.00004180 Iteration 2 RMS(Cart)= 0.00007873 RMS(Int)= 0.00001966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001966 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000198 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64924 -0.00016 0.00006 -0.00024 -0.00018 2.64906 R2 2.62211 0.00004 -0.00011 0.00021 0.00010 2.62221 R3 2.04444 0.00006 -0.00031 0.00027 -0.00004 2.04440 R4 2.80652 -0.00012 0.00079 -0.00049 0.00030 2.80683 R5 2.65031 -0.00012 0.00016 -0.00054 -0.00037 2.64994 R6 2.65052 -0.00018 0.00010 -0.00026 -0.00015 2.65038 R7 2.65717 -0.00008 0.00017 -0.00051 -0.00033 2.65684 R8 2.62050 0.00002 -0.00009 0.00007 -0.00002 2.62049 R9 2.04365 0.00007 -0.00029 0.00030 0.00000 2.04365 R10 2.64024 0.00005 -0.00002 0.00012 0.00009 2.64033 R11 2.04581 -0.00001 -0.00003 0.00001 -0.00002 2.04578 R12 2.64297 -0.00001 0.00001 -0.00013 -0.00013 2.64284 R13 2.82402 0.00002 -0.00014 0.00020 0.00006 2.82408 R14 2.61260 0.00004 -0.00010 0.00021 0.00012 2.61272 R15 2.04559 0.00001 -0.00003 0.00006 0.00003 2.04562 R16 2.04404 -0.00002 -0.00025 0.00007 -0.00018 2.04386 R17 2.29971 -0.00003 -0.00001 -0.00002 -0.00003 2.29968 R18 2.86576 0.00000 -0.00004 0.00002 -0.00002 2.86574 R19 2.06571 -0.00000 -0.00004 0.00002 -0.00001 2.06569 R20 2.05564 0.00000 -0.00000 0.00000 -0.00000 2.05564 R21 2.06569 0.00000 -0.00004 0.00006 0.00002 2.06571 R22 2.63673 0.00001 -0.00002 -0.00008 -0.00010 2.63662 R23 2.04992 0.00000 -0.00007 0.00006 -0.00001 2.04992 R24 2.63709 0.00002 -0.00001 0.00006 0.00003 2.63712 R25 2.84674 0.00003 -0.00010 0.00016 0.00007 2.84681 R26 2.62151 0.00004 -0.00009 0.00017 0.00007 2.62158 R27 2.05001 -0.00000 -0.00004 0.00005 0.00000 2.05002 R28 2.04438 -0.00001 -0.00028 0.00013 -0.00015 2.04423 R29 2.06248 0.00001 -0.00007 0.00005 -0.00001 2.06247 R30 2.06887 -0.00000 -0.00005 0.00005 -0.00000 2.06887 R31 2.06295 -0.00001 -0.00005 0.00007 0.00001 2.06296 A1 2.12202 -0.00009 0.00036 -0.00048 -0.00011 2.12191 A2 2.09809 -0.00003 0.00097 -0.00089 0.00007 2.09816 A3 2.06233 0.00012 -0.00130 0.00152 0.00020 2.06253 A4 2.12675 -0.00041 0.00082 -0.00251 -0.00180 2.12496 A5 2.03629 0.00020 -0.00054 0.00102 0.00041 2.03670 A6 2.11880 0.00027 0.00033 0.00172 0.00195 2.12075 A7 2.12383 -0.00039 0.00082 -0.00244 -0.00173 2.12210 A8 2.11770 0.00025 0.00033 0.00163 0.00185 2.11954 A9 2.04043 0.00020 -0.00053 0.00095 0.00036 2.04078 A10 2.12156 -0.00008 0.00034 -0.00040 -0.00005 2.12151 A11 2.09699 -0.00003 0.00098 -0.00096 0.00000 2.09699 A12 2.06405 0.00012 -0.00130 0.00150 0.00019 2.06424 A13 2.11098 -0.00002 0.00018 -0.00023 -0.00006 2.11092 A14 2.07100 -0.00000 -0.00019 0.00018 -0.00001 2.07099 A15 2.10120 0.00002 0.00001 0.00006 0.00007 2.10128 A16 2.05926 0.00003 -0.00035 0.00033 -0.00004 2.05922 A17 2.14741 -0.00001 0.00018 -0.00012 0.00006 2.14748 A18 2.07650 -0.00002 0.00018 -0.00020 -0.00002 2.07648 A19 2.11104 -0.00002 0.00018 -0.00000 0.00017 2.11122 A20 2.06595 0.00002 0.00006 -0.00008 -0.00002 2.06593 A21 2.10612 -0.00000 -0.00023 0.00009 -0.00013 2.10599 A22 2.12281 -0.00010 0.00032 -0.00058 -0.00025 2.12256 A23 2.09439 0.00004 0.00086 -0.00016 0.00069 2.09508 A24 2.06570 0.00006 -0.00119 0.00081 -0.00039 2.06531 A25 2.10679 -0.00001 0.00002 0.00000 0.00002 2.10680 A26 2.07593 0.00001 -0.00002 -0.00000 -0.00003 2.07590 A27 2.10047 0.00000 0.00001 0.00000 0.00001 2.10048 A28 1.93658 0.00001 -0.00002 0.00006 0.00004 1.93661 A29 1.89717 0.00000 0.00003 -0.00000 0.00003 1.89720 A30 1.93643 0.00000 -0.00002 -0.00001 -0.00002 1.93641 A31 1.90929 -0.00000 -0.00000 0.00005 0.00004 1.90933 A32 1.87483 -0.00000 -0.00001 0.00000 -0.00000 1.87482 A33 1.90931 -0.00000 0.00001 -0.00010 -0.00009 1.90922 A34 2.11909 -0.00001 0.00016 -0.00020 -0.00004 2.11905 A35 2.07866 -0.00000 -0.00016 0.00020 0.00004 2.07870 A36 2.08542 0.00001 0.00000 -0.00001 -0.00000 2.08542 A37 2.04766 0.00002 -0.00034 0.00033 -0.00002 2.04764 A38 2.11827 0.00000 0.00017 0.00003 0.00021 2.11847 A39 2.11703 -0.00002 0.00018 -0.00035 -0.00016 2.11687 A40 2.11881 -0.00001 0.00016 -0.00002 0.00013 2.11894 A41 2.08577 0.00000 0.00005 -0.00017 -0.00011 2.08566 A42 2.07856 0.00001 -0.00020 0.00020 -0.00000 2.07856 A43 2.12224 -0.00010 0.00033 -0.00060 -0.00026 2.12199 A44 2.09720 0.00004 0.00084 -0.00023 0.00060 2.09780 A45 2.06353 0.00006 -0.00118 0.00089 -0.00030 2.06323 A46 1.94455 -0.00000 0.00003 -0.00003 -0.00000 1.94455 A47 1.93698 -0.00000 -0.00000 -0.00003 -0.00003 1.93695 A48 1.94472 -0.00001 0.00001 -0.00005 -0.00004 1.94467 A49 1.87408 -0.00000 -0.00001 0.00005 0.00004 1.87412 A50 1.88739 0.00000 0.00001 0.00006 0.00007 1.88746 A51 1.87293 0.00001 -0.00004 0.00001 -0.00003 1.87290 D1 3.11079 0.00066 0.00434 0.00224 0.00657 3.11736 D2 0.02416 -0.00058 -0.00382 -0.00262 -0.00644 0.01772 D3 -0.07303 0.00081 0.00498 0.00648 0.01146 -0.06157 D4 3.12353 -0.00043 -0.00318 0.00162 -0.00155 3.12198 D5 -0.01436 0.00026 0.00187 0.00103 0.00290 -0.01146 D6 3.12190 0.00019 0.00156 0.00104 0.00260 3.12450 D7 -3.11457 0.00012 0.00119 -0.00307 -0.00189 -3.11645 D8 0.02170 0.00005 0.00087 -0.00306 -0.00219 0.01951 D9 -0.20944 -0.00287 0.00000 0.00000 -0.00000 -0.20944 D10 2.87715 -0.00160 0.00877 0.00318 0.01196 2.88911 D11 2.87461 -0.00158 0.00850 0.00506 0.01357 2.88818 D12 -0.32199 -0.00030 0.01726 0.00824 0.02553 -0.29646 D13 -0.02337 0.00057 0.00354 0.00282 0.00635 -0.01701 D14 3.09572 0.00056 0.00328 0.00564 0.00891 3.10463 D15 -3.11026 -0.00063 -0.00461 -0.00188 -0.00649 -3.11675 D16 0.00882 -0.00065 -0.00488 0.00094 -0.00393 0.00489 D17 3.11333 0.00065 0.00464 0.00080 0.00542 3.11875 D18 -0.06571 0.00080 0.00520 0.00497 0.01015 -0.05555 D19 0.02442 -0.00057 -0.00381 -0.00228 -0.00607 0.01835 D20 3.12857 -0.00043 -0.00325 0.00189 -0.00134 3.12722 D21 -3.11469 -0.00063 -0.00467 -0.00046 -0.00513 -3.11982 D22 0.00117 -0.00064 -0.00501 0.00233 -0.00267 -0.00151 D23 -0.02558 0.00057 0.00377 0.00247 0.00623 -0.01935 D24 3.09027 0.00055 0.00343 0.00526 0.00869 3.09896 D25 -0.00987 0.00025 0.00166 0.00081 0.00247 -0.00740 D26 3.12839 0.00018 0.00149 0.00069 0.00218 3.13057 D27 -3.11470 0.00011 0.00106 -0.00323 -0.00217 -3.11687 D28 0.02356 0.00004 0.00089 -0.00336 -0.00246 0.02109 D29 -0.00457 0.00010 0.00066 0.00058 0.00124 -0.00333 D30 -3.14103 -0.00002 -0.00005 -0.00028 -0.00034 -3.14137 D31 3.14041 0.00017 0.00083 0.00071 0.00154 -3.14124 D32 0.00395 0.00005 0.00012 -0.00015 -0.00004 0.00391 D33 0.00344 -0.00011 -0.00070 -0.00039 -0.00109 0.00235 D34 -3.12516 -0.00021 -0.00136 -0.00190 -0.00326 -3.12842 D35 3.14011 0.00001 -0.00001 0.00043 0.00042 3.14053 D36 0.01151 -0.00009 -0.00067 -0.00107 -0.00175 0.00976 D37 3.14115 0.00006 0.00058 0.00056 0.00114 -3.14089 D38 -0.00044 0.00006 0.00058 0.00062 0.00120 0.00076 D39 0.00474 -0.00006 -0.00014 -0.00031 -0.00045 0.00429 D40 -3.13686 -0.00006 -0.00014 -0.00025 -0.00039 -3.13725 D41 0.01216 -0.00024 -0.00158 -0.00119 -0.00277 0.00939 D42 -3.10411 -0.00023 -0.00127 -0.00393 -0.00520 -3.10931 D43 3.14046 -0.00014 -0.00090 0.00035 -0.00055 3.13991 D44 0.02420 -0.00012 -0.00060 -0.00239 -0.00299 0.02121 D45 1.04134 -0.00000 -0.00002 -0.00053 -0.00055 1.04079 D46 3.14158 0.00000 -0.00002 -0.00043 -0.00045 3.14113 D47 -1.04144 -0.00000 0.00001 -0.00056 -0.00055 -1.04199 D48 -2.10025 0.00000 -0.00002 -0.00047 -0.00049 -2.10074 D49 -0.00002 0.00000 -0.00002 -0.00038 -0.00039 -0.00041 D50 2.10015 -0.00000 0.00001 -0.00050 -0.00049 2.09966 D51 0.00247 0.00010 0.00050 0.00051 0.00101 0.00347 D52 -3.11654 -0.00001 -0.00012 -0.00001 -0.00013 -3.11667 D53 -3.13378 0.00016 0.00081 0.00049 0.00130 -3.13247 D54 0.03040 0.00006 0.00020 -0.00002 0.00017 0.03057 D55 -0.00167 -0.00010 -0.00078 -0.00031 -0.00109 -0.00276 D56 -3.13331 -0.00020 -0.00132 -0.00180 -0.00312 -3.13644 D57 3.11736 -0.00000 -0.00017 0.00021 0.00005 3.11740 D58 -0.01429 -0.00010 -0.00071 -0.00128 -0.00199 -0.01628 D59 -0.48700 0.00005 0.00044 0.00707 0.00751 -0.47949 D60 1.60045 0.00005 0.00045 0.00710 0.00755 1.60799 D61 -2.59663 0.00005 0.00040 0.00705 0.00746 -2.58917 D62 2.67807 -0.00005 -0.00019 0.00653 0.00634 2.68441 D63 -1.51766 -0.00006 -0.00018 0.00655 0.00637 -1.51130 D64 0.56845 -0.00005 -0.00023 0.00651 0.00628 0.57473 D65 0.01274 -0.00025 -0.00130 -0.00142 -0.00273 0.01001 D66 -3.10677 -0.00023 -0.00107 -0.00418 -0.00525 -3.11202 D67 -3.13876 -0.00015 -0.00076 0.00006 -0.00070 -3.13947 D68 0.02492 -0.00013 -0.00053 -0.00270 -0.00323 0.02169 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.036514 0.001800 NO RMS Displacement 0.009596 0.001200 NO Predicted change in Energy=-1.246930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077149 0.218053 2.003318 2 6 0 0.073613 -0.063881 1.254075 3 6 0 1.424659 -0.075346 1.871075 4 6 0 1.648158 0.431429 3.159597 5 6 0 2.904537 0.396064 3.745430 6 6 0 3.996277 -0.157080 3.071409 7 6 0 3.782137 -0.676998 1.790895 8 6 0 2.528311 -0.641651 1.209323 9 1 0 2.404186 -1.083086 0.229777 10 1 0 4.620998 -1.118265 1.268026 11 6 0 5.369398 -0.219797 3.657881 12 8 0 6.290563 -0.710789 3.032322 13 6 0 5.599540 0.339040 5.048730 14 1 0 4.976093 -0.175137 5.784828 15 1 0 6.647722 0.207776 5.308325 16 1 0 5.345745 1.401494 5.089956 17 1 0 3.026246 0.809881 4.738369 18 1 0 0.838755 0.890509 3.710645 19 6 0 -2.334476 0.255694 1.417500 20 6 0 -2.507631 0.027498 0.051981 21 6 0 -1.365224 -0.244712 -0.701838 22 6 0 -0.106910 -0.283881 -0.119030 23 1 0 0.746415 -0.472119 -0.756691 24 1 0 -1.458554 -0.422820 -1.767861 25 6 0 -3.869024 0.099829 -0.588971 26 1 0 -4.658974 -0.138543 0.125409 27 1 0 -4.068323 1.105338 -0.973432 28 1 0 -3.951092 -0.591575 -1.429790 29 1 0 -3.199776 0.462132 2.038277 30 1 0 -1.005913 0.379257 3.070715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401822 0.000000 3 C 2.522422 1.485309 0.000000 4 C 2.968132 2.521018 1.402519 0.000000 5 C 4.349767 3.799017 2.434229 1.386701 0.000000 6 C 5.198192 4.324197 2.839138 2.422351 1.397201 7 C 4.945594 3.797003 2.434362 2.766915 2.396216 8 C 3.790628 2.522174 1.405939 2.393687 2.765906 9 H 4.118022 2.742177 2.160758 3.383663 3.846824 10 H 5.898752 4.668043 3.415836 3.849334 3.372975 11 C 6.669877 5.817897 4.332956 3.810513 2.542142 12 O 7.496985 6.498548 5.042748 4.782550 3.633018 13 C 7.339438 6.715476 5.262969 4.380729 2.994142 14 H 7.148158 6.676407 5.285840 4.281929 2.962559 15 H 8.402191 7.728495 6.259012 5.446347 4.060729 16 H 7.223672 6.682565 5.283669 4.282460 2.962791 17 H 4.966751 4.649925 3.401482 2.129525 1.082583 18 H 2.652895 2.744273 2.158744 1.081454 2.124416 19 C 1.387613 2.434693 3.800844 4.350535 5.734651 20 C 2.426995 2.848895 4.333888 5.204903 6.562695 21 C 2.759530 2.434861 3.798949 4.944523 6.198358 22 C 2.386978 1.402287 2.519863 3.786994 4.946230 23 H 3.379256 2.159283 2.742736 4.119083 5.067576 24 H 3.844214 3.407121 4.655697 5.887380 7.078384 25 C 3.811627 4.355227 5.839999 6.678399 8.047106 26 H 4.059947 4.865885 6.329449 7.022184 8.402205 27 H 4.312243 4.846081 6.297467 7.086201 8.449350 28 H 4.549865 4.866194 6.329368 7.311676 8.646270 29 H 2.136900 3.406866 4.658565 4.976019 6.338878 30 H 1.081850 2.159150 2.748360 2.656072 3.968268 6 7 8 9 10 6 C 0.000000 7 C 1.398530 0.000000 8 C 2.420144 1.382590 0.000000 9 H 3.386313 2.121496 1.081565 0.000000 10 H 2.136900 1.082496 2.147079 2.448153 0.000000 11 C 1.494437 2.492803 3.774278 4.614070 2.660593 12 O 2.360481 2.799016 4.181226 4.805913 2.462972 13 C 2.593528 3.866365 5.013507 5.954414 4.168335 14 H 2.884963 4.198678 5.210040 6.188511 4.627860 15 H 3.488133 4.622415 5.873065 6.742816 4.710628 16 H 2.885264 4.201048 5.212647 6.200584 4.634824 17 H 2.157482 3.386707 3.848253 4.929268 4.278348 18 H 3.387627 3.847859 3.385074 4.296754 4.930205 19 C 6.556237 6.198572 4.949269 5.065367 7.091455 20 C 7.172994 6.563636 5.210365 5.038944 7.321809 21 C 6.556734 5.735496 4.355423 3.972308 6.362257 22 C 5.199147 4.350522 2.972694 2.658194 4.997322 23 H 5.031421 3.968347 2.658779 2.023512 4.419205 24 H 7.296872 6.339889 4.980623 4.398553 6.830901 25 C 8.679132 8.050309 6.686519 6.436054 8.775685 26 H 9.142901 8.620680 7.285948 7.126800 9.401239 27 H 9.110007 8.511636 7.164633 6.937600 9.245153 28 H 9.143864 8.377525 6.996434 6.586752 9.002018 29 H 7.296161 7.078553 5.892069 6.087919 8.015949 30 H 5.030862 5.067449 4.122836 4.673131 6.095440 11 12 13 14 15 11 C 0.000000 12 O 1.216940 0.000000 13 C 1.516485 2.376038 0.000000 14 H 2.163467 3.096942 1.093117 0.000000 15 H 2.130938 2.480224 1.087798 1.779894 0.000000 16 H 2.163327 3.096494 1.093124 1.762174 1.779830 17 H 2.778138 3.984821 2.634361 2.422238 3.715167 18 H 4.665007 5.722455 4.975909 4.749253 6.063234 19 C 8.037106 8.827970 8.725904 8.526640 9.788805 20 C 8.666675 9.318569 9.528420 9.429354 10.558510 21 C 8.022649 8.530666 9.050842 9.071603 10.026670 22 C 6.652752 7.144294 7.723817 7.791296 8.678880 23 H 6.397193 6.719461 7.610106 7.795502 8.489529 24 H 8.723579 9.119951 9.841903 9.925177 10.778765 25 C 10.172824 10.816102 11.022459 10.905824 12.057847 26 H 10.632648 11.343279 11.388779 11.174295 12.442826 27 H 10.596019 11.253929 11.415833 11.362885 12.453904 28 H 10.625165 11.172115 11.578076 11.485589 12.584753 29 H 8.747507 9.614073 9.300857 9.015963 10.379360 30 H 6.430258 7.377550 6.895374 6.592280 7.975866 16 17 18 19 20 16 H 0.000000 17 H 2.419441 0.000000 18 H 4.740945 2.418230 0.000000 19 C 8.589854 6.330295 3.966220 0.000000 20 C 9.431043 7.293706 5.032783 1.395241 0.000000 21 C 9.016206 7.070575 5.061250 2.383579 1.395505 22 C 7.726931 5.882798 4.115809 2.759370 2.426863 23 H 7.671215 6.085790 4.671442 3.840405 3.390042 24 H 9.831392 7.997751 6.084118 3.372558 2.148296 25 C 10.902133 8.742395 6.424566 2.530821 1.506466 26 H 11.274433 9.013407 6.643635 2.688533 2.158990 27 H 11.201654 9.112897 6.787204 3.073219 2.156148 28 H 11.528685 9.417723 7.180757 3.382066 2.159277 29 H 9.122558 6.795202 4.392044 1.084769 2.147869 30 H 6.742838 4.384611 2.018338 2.124492 3.389933 21 22 23 24 25 21 C 0.000000 22 C 1.387283 0.000000 23 H 2.124557 1.081762 0.000000 24 H 1.084822 2.136560 2.426270 0.000000 25 C 2.529913 3.810719 4.653765 2.733735 0.000000 26 H 3.397704 4.560938 5.487040 3.729339 1.091412 27 H 3.033668 4.284009 5.071199 3.126865 1.094796 28 H 2.708679 4.073144 4.746989 2.521015 1.091674 29 H 3.372453 3.843999 4.925149 4.278046 2.735249 30 H 3.840651 3.379710 4.294711 4.925448 4.654974 26 27 28 29 30 26 H 0.000000 27 H 1.761692 0.000000 28 H 1.767761 1.761114 0.000000 29 H 2.479745 3.199762 3.701657 0.000000 30 H 4.720995 5.124517 5.465450 2.426073 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2407285 0.2021569 0.1863212 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.7001245076 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.01D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 7.48D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000485 0.002207 -0.000672 Rot= 1.000000 -0.000238 -0.000017 -0.000218 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.457224423 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0043 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 -0.000312062 -0.002720500 0.000572739 2 6 0.000662310 0.005233562 -0.001383865 3 6 -0.000892103 -0.005018029 0.001904204 4 6 0.000547337 0.002518775 -0.001072092 5 6 0.000010913 -0.000001314 -0.000004479 6 6 -0.000019013 -0.000003424 -0.000017527 7 6 0.000027082 -0.000007727 0.000019680 8 6 -0.000019797 -0.000029737 0.000015861 9 1 -0.000005509 0.000013413 -0.000009212 10 1 -0.000004812 0.000004176 -0.000005047 11 6 0.000004459 0.000000534 0.000004788 12 8 -0.000007903 0.000000098 -0.000001943 13 6 -0.000001701 0.000000013 0.000003284 14 1 0.000000955 0.000001847 0.000001665 15 1 0.000001374 -0.000000031 -0.000000945 16 1 0.000000365 0.000001436 0.000000704 17 1 0.000001716 0.000002079 -0.000000541 18 1 0.000040410 -0.000019618 0.000008743 19 6 -0.000005337 -0.000006687 -0.000020050 20 6 0.000013120 -0.000003780 0.000011226 21 6 -0.000009484 0.000013331 -0.000008119 22 6 -0.000005176 0.000031642 0.000004638 23 1 0.000002514 -0.000020426 0.000002138 24 1 0.000003723 -0.000003170 0.000001378 25 6 -0.000007859 0.000010296 -0.000011001 26 1 -0.000001780 -0.000003791 0.000003572 27 1 0.000003696 -0.000002301 0.000003658 28 1 0.000002064 -0.000002259 0.000004639 29 1 0.000000902 0.000001689 0.000005596 30 1 -0.000030401 0.000009901 -0.000033693 ------------------------------------------------------------------- Cartesian Forces: Max 0.005233562 RMS 0.000912733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002578424 RMS 0.000328879 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 30 out of 31 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= -1.22D-05 DEPred=-1.25D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 2.0492D+00 1.3991D-01 Trust test= 9.82D-01 RLast= 4.66D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00004 0.00136 0.00419 0.01233 0.01563 Eigenvalues --- 0.01606 0.01776 0.01794 0.01808 0.02093 Eigenvalues --- 0.02128 0.02156 0.02167 0.02272 0.02340 Eigenvalues --- 0.02369 0.02521 0.02556 0.02627 0.02630 Eigenvalues --- 0.02713 0.03563 0.06478 0.06742 0.06860 Eigenvalues --- 0.07077 0.12093 0.12562 0.12946 0.13238 Eigenvalues --- 0.14373 0.14486 0.14912 0.15114 0.15771 Eigenvalues --- 0.15809 0.15930 0.15992 0.16076 0.16180 Eigenvalues --- 0.18620 0.19621 0.20179 0.20678 0.22108 Eigenvalues --- 0.22458 0.22922 0.23057 0.23462 0.25786 Eigenvalues --- 0.27965 0.28305 0.29727 0.30871 0.31901 Eigenvalues --- 0.32707 0.33534 0.34011 0.34134 0.34222 Eigenvalues --- 0.34481 0.34562 0.34647 0.35263 0.35343 Eigenvalues --- 0.35388 0.35588 0.35714 0.35873 0.35944 Eigenvalues --- 0.36287 0.37855 0.42238 0.42708 0.43089 Eigenvalues --- 0.44177 0.45540 0.45833 0.47290 0.47408 Eigenvalues --- 0.48101 0.50431 0.888831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.50D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41371 0.41198 0.40707 0.40633 0.40534 D62 A39 A38 A49 A51 1 0.40460 -0.00723 0.00706 0.00591 -0.00493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.56991739D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96457 0.03543 Iteration 1 RMS(Cart)= 0.00108231 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64906 0.00003 0.00001 0.00001 0.00001 2.64907 R2 2.62221 0.00001 -0.00000 0.00001 0.00000 2.62221 R3 2.04440 -0.00003 0.00000 -0.00005 -0.00005 2.04435 R4 2.80683 0.00008 -0.00001 0.00019 0.00018 2.80701 R5 2.64994 -0.00000 0.00001 0.00001 0.00002 2.64996 R6 2.65038 0.00002 0.00001 -0.00002 -0.00002 2.65036 R7 2.65684 -0.00001 0.00001 0.00002 0.00003 2.65687 R8 2.62049 0.00000 0.00000 0.00002 0.00002 2.62050 R9 2.04365 -0.00003 -0.00000 -0.00005 -0.00005 2.04360 R10 2.64033 -0.00001 -0.00000 -0.00005 -0.00005 2.64028 R11 2.04578 0.00000 0.00000 0.00000 0.00000 2.04579 R12 2.64284 -0.00002 0.00000 -0.00003 -0.00003 2.64281 R13 2.82408 0.00000 -0.00000 0.00001 0.00001 2.82409 R14 2.61272 0.00001 -0.00000 0.00002 0.00002 2.61274 R15 2.04562 -0.00000 -0.00000 -0.00001 -0.00001 2.04561 R16 2.04386 0.00000 0.00001 -0.00001 -0.00000 2.04386 R17 2.29968 -0.00001 0.00000 -0.00001 -0.00000 2.29968 R18 2.86574 0.00001 0.00000 0.00002 0.00002 2.86576 R19 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.63662 -0.00001 0.00000 -0.00002 -0.00002 2.63661 R23 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R24 2.63712 -0.00001 -0.00000 -0.00004 -0.00005 2.63708 R25 2.84681 0.00000 -0.00000 0.00000 0.00000 2.84681 R26 2.62158 -0.00000 -0.00000 0.00002 0.00001 2.62160 R27 2.05002 -0.00000 -0.00000 -0.00001 -0.00001 2.05001 R28 2.04423 0.00000 0.00001 -0.00001 -0.00000 2.04423 R29 2.06247 0.00000 0.00000 0.00002 0.00002 2.06249 R30 2.06887 -0.00000 0.00000 -0.00001 -0.00001 2.06885 R31 2.06296 -0.00000 -0.00000 -0.00001 -0.00001 2.06295 A1 2.12191 -0.00001 0.00000 0.00002 0.00002 2.12194 A2 2.09816 0.00004 -0.00000 0.00016 0.00016 2.09832 A3 2.06253 -0.00003 -0.00001 -0.00017 -0.00017 2.06236 A4 2.12496 0.00015 0.00006 0.00033 0.00040 2.12535 A5 2.03670 -0.00001 -0.00001 -0.00010 -0.00012 2.03658 A6 2.12075 -0.00010 -0.00007 -0.00023 -0.00030 2.12045 A7 2.12210 0.00016 0.00006 0.00041 0.00047 2.12257 A8 2.11954 -0.00012 -0.00007 -0.00032 -0.00039 2.11916 A9 2.04078 -0.00001 -0.00001 -0.00008 -0.00009 2.04069 A10 2.12151 -0.00001 0.00000 0.00002 0.00002 2.12152 A11 2.09699 0.00004 -0.00000 0.00014 0.00014 2.09713 A12 2.06424 -0.00003 -0.00001 -0.00014 -0.00015 2.06409 A13 2.11092 0.00001 0.00000 0.00003 0.00004 2.11095 A14 2.07099 -0.00000 0.00000 -0.00002 -0.00002 2.07097 A15 2.10128 -0.00001 -0.00000 -0.00002 -0.00002 2.10126 A16 2.05922 0.00001 0.00000 -0.00000 0.00000 2.05922 A17 2.14748 -0.00001 -0.00000 -0.00003 -0.00004 2.14744 A18 2.07648 0.00000 0.00000 0.00003 0.00003 2.07652 A19 2.11122 -0.00001 -0.00001 -0.00005 -0.00006 2.11116 A20 2.06593 0.00001 0.00000 0.00007 0.00007 2.06600 A21 2.10599 -0.00000 0.00000 -0.00002 -0.00001 2.10597 A22 2.12256 0.00001 0.00001 0.00008 0.00009 2.12266 A23 2.09508 -0.00002 -0.00002 -0.00004 -0.00007 2.09502 A24 2.06531 0.00000 0.00001 -0.00003 -0.00002 2.06529 A25 2.10680 -0.00001 -0.00000 -0.00003 -0.00003 2.10677 A26 2.07590 0.00001 0.00000 0.00003 0.00003 2.07593 A27 2.10048 0.00000 -0.00000 0.00000 0.00000 2.10048 A28 1.93661 0.00000 -0.00000 0.00001 0.00001 1.93663 A29 1.89720 -0.00000 -0.00000 -0.00002 -0.00002 1.89717 A30 1.93641 0.00000 0.00000 0.00002 0.00002 1.93643 A31 1.90933 -0.00000 -0.00000 -0.00001 -0.00001 1.90932 A32 1.87482 -0.00000 0.00000 -0.00000 -0.00000 1.87482 A33 1.90922 -0.00000 0.00000 0.00001 0.00001 1.90923 A34 2.11905 0.00001 0.00000 0.00005 0.00005 2.11910 A35 2.07870 -0.00001 -0.00000 -0.00007 -0.00007 2.07863 A36 2.08542 -0.00000 0.00000 0.00002 0.00002 2.08544 A37 2.04764 0.00000 0.00000 -0.00004 -0.00004 2.04760 A38 2.11847 -0.00000 -0.00001 -0.00003 -0.00003 2.11844 A39 2.11687 0.00000 0.00001 0.00006 0.00007 2.11694 A40 2.11894 -0.00000 -0.00000 -0.00002 -0.00003 2.11891 A41 2.08566 0.00001 0.00000 0.00005 0.00005 2.08571 A42 2.07856 -0.00000 0.00000 -0.00002 -0.00002 2.07854 A43 2.12199 0.00001 0.00001 0.00010 0.00010 2.12209 A44 2.09780 -0.00001 -0.00002 -0.00000 -0.00002 2.09778 A45 2.06323 -0.00000 0.00001 -0.00009 -0.00007 2.06315 A46 1.94455 -0.00000 0.00000 -0.00001 -0.00001 1.94454 A47 1.93695 -0.00000 0.00000 -0.00001 -0.00001 1.93694 A48 1.94467 -0.00000 0.00000 -0.00003 -0.00003 1.94464 A49 1.87412 0.00000 -0.00000 0.00002 0.00002 1.87413 A50 1.88746 0.00000 -0.00000 -0.00002 -0.00002 1.88744 A51 1.87290 0.00001 0.00000 0.00006 0.00006 1.87296 D1 3.11736 0.00052 -0.00023 0.00003 -0.00020 3.11715 D2 0.01772 -0.00044 0.00023 -0.00004 0.00018 0.01791 D3 -0.06157 0.00058 -0.00041 0.00053 0.00013 -0.06145 D4 3.12198 -0.00038 0.00005 0.00046 0.00051 3.12250 D5 -0.01146 0.00019 -0.00010 -0.00005 -0.00016 -0.01162 D6 3.12450 0.00013 -0.00009 0.00007 -0.00002 3.12448 D7 -3.11645 0.00013 0.00007 -0.00055 -0.00049 -3.11694 D8 0.01951 0.00007 0.00008 -0.00043 -0.00035 0.01916 D9 -0.20944 -0.00258 0.00000 0.00000 0.00000 -0.20944 D10 2.88911 -0.00157 -0.00042 0.00005 -0.00037 2.88874 D11 2.88818 -0.00157 -0.00048 0.00008 -0.00040 2.88778 D12 -0.29646 -0.00056 -0.00090 0.00013 -0.00077 -0.29723 D13 -0.01701 0.00045 -0.00023 0.00015 -0.00007 -0.01709 D14 3.10463 0.00039 -0.00032 0.00056 0.00024 3.10487 D15 -3.11675 -0.00052 0.00023 0.00006 0.00029 -3.11646 D16 0.00489 -0.00057 0.00014 0.00047 0.00061 0.00550 D17 3.11875 0.00052 -0.00019 0.00000 -0.00019 3.11856 D18 -0.05555 0.00058 -0.00036 0.00053 0.00017 -0.05538 D19 0.01835 -0.00044 0.00022 -0.00004 0.00017 0.01852 D20 3.12722 -0.00038 0.00005 0.00049 0.00053 3.12776 D21 -3.11982 -0.00052 0.00018 0.00001 0.00019 -3.11963 D22 -0.00151 -0.00057 0.00009 0.00043 0.00053 -0.00098 D23 -0.01935 0.00045 -0.00022 0.00008 -0.00015 -0.01950 D24 3.09896 0.00039 -0.00031 0.00049 0.00019 3.09915 D25 -0.00740 0.00019 -0.00009 -0.00001 -0.00010 -0.00750 D26 3.13057 0.00013 -0.00008 0.00004 -0.00003 3.13053 D27 -3.11687 0.00012 0.00008 -0.00053 -0.00046 -3.11733 D28 0.02109 0.00006 0.00009 -0.00048 -0.00039 0.02070 D29 -0.00333 0.00008 -0.00004 0.00003 -0.00002 -0.00335 D30 -3.14137 -0.00001 0.00001 0.00002 0.00003 -3.14134 D31 -3.14124 0.00014 -0.00005 -0.00003 -0.00008 -3.14132 D32 0.00391 0.00005 0.00000 -0.00004 -0.00004 0.00388 D33 0.00235 -0.00008 0.00004 0.00001 0.00005 0.00240 D34 -3.12842 -0.00015 0.00012 -0.00018 -0.00007 -3.12849 D35 3.14053 0.00001 -0.00001 0.00001 -0.00000 3.14053 D36 0.00976 -0.00006 0.00006 -0.00018 -0.00011 0.00965 D37 -3.14089 0.00005 -0.00004 -0.00008 -0.00012 -3.14101 D38 0.00076 0.00005 -0.00004 -0.00007 -0.00012 0.00064 D39 0.00429 -0.00005 0.00002 -0.00009 -0.00007 0.00422 D40 -3.13725 -0.00005 0.00001 -0.00008 -0.00007 -3.13731 D41 0.00939 -0.00019 0.00010 -0.00006 0.00004 0.00943 D42 -3.10931 -0.00014 0.00018 -0.00047 -0.00029 -3.10960 D43 3.13991 -0.00012 0.00002 0.00014 0.00016 3.14006 D44 0.02121 -0.00007 0.00011 -0.00028 -0.00017 0.02104 D45 1.04079 0.00000 0.00002 0.00011 0.00013 1.04093 D46 3.14113 0.00000 0.00002 0.00010 0.00011 3.14124 D47 -1.04199 -0.00000 0.00002 0.00010 0.00012 -1.04187 D48 -2.10074 0.00000 0.00002 0.00012 0.00014 -2.10060 D49 -0.00041 0.00000 0.00001 0.00010 0.00012 -0.00029 D50 2.09966 -0.00000 0.00002 0.00011 0.00012 2.09978 D51 0.00347 0.00008 -0.00004 0.00004 0.00001 0.00348 D52 -3.11667 0.00000 0.00000 0.00004 0.00004 -3.11662 D53 -3.13247 0.00014 -0.00005 -0.00008 -0.00013 -3.13260 D54 0.03057 0.00006 -0.00001 -0.00009 -0.00009 0.03048 D55 -0.00276 -0.00007 0.00004 0.00006 0.00010 -0.00266 D56 -3.13644 -0.00014 0.00011 -0.00013 -0.00002 -3.13646 D57 3.11740 0.00000 -0.00000 0.00007 0.00006 3.11747 D58 -0.01628 -0.00007 0.00007 -0.00013 -0.00006 -0.01633 D59 -0.47949 0.00004 -0.00027 -0.00237 -0.00263 -0.48212 D60 1.60799 0.00004 -0.00027 -0.00236 -0.00262 1.60537 D61 -2.58917 0.00004 -0.00026 -0.00231 -0.00257 -2.59174 D62 2.68441 -0.00004 -0.00022 -0.00237 -0.00259 2.68182 D63 -1.51130 -0.00004 -0.00023 -0.00236 -0.00259 -1.51388 D64 0.57473 -0.00004 -0.00022 -0.00231 -0.00253 0.57219 D65 0.01001 -0.00020 0.00010 -0.00016 -0.00007 0.00994 D66 -3.11202 -0.00014 0.00019 -0.00056 -0.00038 -3.11240 D67 -3.13947 -0.00013 0.00002 0.00003 0.00005 -3.13941 D68 0.02169 -0.00008 0.00011 -0.00037 -0.00025 0.02144 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005585 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-1.697192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077969 0.218025 2.003561 2 6 0 0.073160 -0.063810 1.254829 3 6 0 1.424289 -0.074968 1.871880 4 6 0 1.648342 0.431911 3.160255 5 6 0 2.904918 0.396366 3.745678 6 6 0 3.996306 -0.157165 3.071460 7 6 0 3.781657 -0.677330 1.791148 8 6 0 2.527633 -0.641758 1.209993 9 1 0 2.403127 -1.083147 0.230475 10 1 0 4.620223 -1.118859 1.268041 11 6 0 5.369568 -0.220079 3.657591 12 8 0 6.290406 -0.711529 3.031915 13 6 0 5.600275 0.339118 5.048214 14 1 0 4.976998 -0.174740 5.784680 15 1 0 6.648524 0.207723 5.307477 16 1 0 5.346688 1.401630 5.089241 17 1 0 3.027030 0.810314 4.738514 18 1 0 0.839264 0.890942 3.711766 19 6 0 -2.335060 0.255492 1.417222 20 6 0 -2.507673 0.027403 0.051625 21 6 0 -1.364935 -0.244535 -0.701746 22 6 0 -0.106873 -0.283655 -0.118376 23 1 0 0.746677 -0.472036 -0.755693 24 1 0 -1.457750 -0.422586 -1.767821 25 6 0 -3.868856 0.099629 -0.589785 26 1 0 -4.658839 -0.141498 0.123649 27 1 0 -4.069217 1.105832 -0.971852 28 1 0 -3.949661 -0.589841 -1.432305 29 1 0 -3.200599 0.461850 2.037700 30 1 0 -1.007348 0.379616 3.070913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401830 0.000000 3 C 2.522792 1.485405 0.000000 4 C 2.969252 2.521425 1.402510 0.000000 5 C 4.350881 3.799334 2.434242 1.386711 0.000000 6 C 5.198985 4.324343 2.839193 2.422360 1.397174 7 C 4.945982 3.796972 2.434449 2.766930 2.396181 8 C 3.790691 2.521998 1.405956 2.393625 2.765817 9 H 4.117633 2.741732 2.160731 3.383594 3.846739 10 H 5.898953 4.667879 3.415893 3.849343 3.372961 11 C 6.670718 5.818043 4.333018 3.810506 2.542098 12 O 7.497635 6.498594 5.042815 4.782540 3.632963 13 C 7.340539 6.715737 5.263024 4.380728 2.994132 14 H 7.149388 6.676786 5.285990 4.282007 2.962635 15 H 8.403253 7.728719 6.259063 5.446342 4.060713 16 H 7.224857 6.682838 5.283650 4.282418 2.962762 17 H 4.968076 4.650322 3.401483 2.129523 1.082583 18 H 2.654536 2.744997 2.158800 1.081426 2.124307 19 C 1.387615 2.434717 3.801134 4.351641 5.735758 20 C 2.427023 2.848985 4.334066 5.205733 6.563406 21 C 2.759528 2.434947 3.798958 4.944944 6.198546 22 C 2.386907 1.402297 2.519747 3.787114 4.946132 23 H 3.379201 2.159276 2.742438 4.118831 5.066998 24 H 3.844209 3.407172 4.655579 5.887606 7.078293 25 C 3.811628 4.355318 5.840176 6.679272 8.047875 26 H 4.060290 4.865944 6.329706 7.023553 8.403500 27 H 4.311479 4.846180 6.297596 7.086533 8.449674 28 H 4.550213 4.866260 6.329461 7.312539 8.646928 29 H 2.136861 3.406861 4.658890 4.977274 6.340253 30 H 1.081823 2.159232 2.749033 2.657707 3.970064 6 7 8 9 10 6 C 0.000000 7 C 1.398515 0.000000 8 C 2.420102 1.382600 0.000000 9 H 3.386275 2.121493 1.081564 0.000000 10 H 2.136925 1.082489 2.147075 2.448129 0.000000 11 C 1.494442 2.492820 3.774274 4.614085 2.660690 12 O 2.360462 2.799017 4.181236 4.805945 2.463063 13 C 2.593563 3.866396 5.013501 5.954427 4.168441 14 H 2.885069 4.198777 5.210111 6.188635 4.628031 15 H 3.488148 4.622425 5.873052 6.742825 4.710718 16 H 2.885275 4.201049 5.212588 6.200506 4.634887 17 H 2.157447 3.386666 3.848164 4.929184 4.278335 18 H 3.387541 3.847847 3.385060 4.296752 4.930187 19 C 6.556903 6.198726 4.949119 5.064655 7.091337 20 C 7.173228 6.563402 5.209980 5.037981 7.321235 21 C 6.556495 5.734914 4.354838 3.971221 6.361338 22 C 5.198762 4.349934 2.972107 2.657251 4.996514 23 H 5.030541 3.967323 2.657919 2.022328 4.417946 24 H 7.296288 6.338970 4.979828 4.397260 6.829569 25 C 8.679368 8.050022 6.686099 6.435025 8.775004 26 H 9.143378 8.620304 7.285312 7.125270 9.400312 27 H 9.110225 8.511760 7.164702 6.937468 9.245148 28 H 9.143823 8.376848 6.995697 6.585294 9.000814 29 H 7.297073 7.078871 5.892002 6.087267 8.016001 30 H 5.032364 5.068481 4.123387 4.673232 6.096337 11 12 13 14 15 11 C 0.000000 12 O 1.216938 0.000000 13 C 1.516495 2.376047 0.000000 14 H 2.163486 3.096917 1.093118 0.000000 15 H 2.130931 2.480212 1.087800 1.779888 0.000000 16 H 2.163350 3.096551 1.093125 1.762172 1.779837 17 H 2.778054 3.984734 2.634299 2.422224 3.715112 18 H 4.664864 5.722330 4.975724 4.749051 6.063051 19 C 8.037830 8.828422 8.727006 8.527952 9.789849 20 C 8.666900 9.318494 9.529002 9.430221 10.558997 21 C 8.022341 8.530097 9.050792 9.071863 10.026506 22 C 6.652321 7.143710 7.723537 7.791256 8.678520 23 H 6.396224 6.718353 7.609253 7.794901 8.488575 24 H 8.722865 9.118930 9.841455 9.925103 10.778164 25 C 10.173047 10.815974 11.023104 10.906796 12.058385 26 H 10.633149 11.343232 11.389984 11.175765 12.443893 27 H 10.596247 11.254099 11.416134 11.363300 12.454178 28 H 10.625055 11.171529 11.578487 11.486619 12.585003 29 H 8.748533 9.614804 9.302346 9.017660 10.380811 30 H 6.431864 7.378979 6.897248 6.594257 7.977727 16 17 18 19 20 16 H 0.000000 17 H 2.419397 0.000000 18 H 4.740792 2.418063 0.000000 19 C 8.591077 6.331730 3.968005 0.000000 20 C 9.431704 7.294710 5.034314 1.395232 0.000000 21 C 9.016167 7.070961 5.062301 2.383526 1.395481 22 C 7.726628 5.882813 4.116411 2.759267 2.426829 23 H 7.670331 6.085289 4.671667 3.840307 3.389984 24 H 9.830943 7.997855 6.085023 3.372531 2.148305 25 C 10.902879 8.743516 6.426189 2.530790 1.506467 26 H 11.276033 9.015292 6.646025 2.689030 2.158988 27 H 11.201947 9.113305 6.787904 3.072141 2.156139 28 H 11.529034 9.418792 7.182478 3.382503 2.159252 29 H 9.124210 6.796998 4.393986 1.084774 2.147879 30 H 6.744770 4.386638 2.020426 2.124364 3.389857 21 22 23 24 25 21 C 0.000000 22 C 1.387289 0.000000 23 H 2.124517 1.081761 0.000000 24 H 1.084819 2.136549 2.426179 0.000000 25 C 2.529941 3.810728 4.653758 2.733845 0.000000 26 H 3.397307 4.560612 5.486538 3.728759 1.091423 27 H 3.034731 4.284772 5.072399 3.128801 1.094789 28 H 2.708092 4.072737 4.746290 2.519954 1.091668 29 H 3.372418 3.843902 4.925055 4.278053 2.735223 30 H 3.840624 3.379696 4.294745 4.925418 4.654818 26 27 28 29 30 26 H 0.000000 27 H 1.761706 0.000000 28 H 1.767749 1.761141 0.000000 29 H 2.480742 3.197907 3.702443 0.000000 30 H 4.721368 5.123123 5.465897 2.425828 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2408261 0.2021439 0.1863125 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.6880017321 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.01D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 7.48D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000176 -0.000165 0.000159 Rot= 1.000000 0.000036 -0.000006 0.000028 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) = -655.457224586 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0043 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 -0.000289137 -0.002699988 0.000580496 2 6 0.000688133 0.005282053 -0.001400764 3 6 -0.000907747 -0.005084358 0.001884970 4 6 0.000510343 0.002502781 -0.001071385 5 6 0.000003069 0.000002106 -0.000001317 6 6 -0.000003753 -0.000002268 -0.000005048 7 6 0.000003546 0.000001573 0.000004494 8 6 0.000008141 -0.000004872 0.000006092 9 1 0.000002064 0.000000013 0.000004110 10 1 -0.000001170 -0.000000970 -0.000002224 11 6 0.000003266 -0.000000962 0.000001327 12 8 -0.000003449 0.000000350 -0.000000237 13 6 -0.000000735 -0.000001089 -0.000000117 14 1 0.000000383 0.000001042 -0.000000136 15 1 0.000000392 0.000000750 -0.000000479 16 1 0.000000878 0.000000739 -0.000000301 17 1 -0.000001146 0.000000761 -0.000000815 18 1 -0.000002907 0.000000258 -0.000000118 19 6 -0.000004952 0.000000491 -0.000007387 20 6 0.000005310 -0.000002207 0.000008939 21 6 -0.000000016 0.000001523 -0.000001628 22 6 -0.000006232 0.000003000 -0.000000966 23 1 -0.000004204 -0.000001560 -0.000000655 24 1 0.000000651 -0.000001685 0.000001007 25 6 -0.000004734 -0.000000714 -0.000009222 26 1 -0.000001059 0.000001243 0.000001831 27 1 0.000000068 0.000000520 0.000002752 28 1 0.000001232 0.000000756 0.000003443 29 1 0.000000921 -0.000000002 0.000002172 30 1 0.000002845 0.000000720 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.005282053 RMS 0.000918616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002579426 RMS 0.000328034 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 30 out of 31 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= -1.63D-07 DEPred=-1.70D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 6.70D-03 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00003 0.00136 0.00419 0.01240 0.01567 Eigenvalues --- 0.01603 0.01768 0.01783 0.01800 0.02094 Eigenvalues --- 0.02128 0.02156 0.02167 0.02267 0.02332 Eigenvalues --- 0.02362 0.02506 0.02556 0.02628 0.02630 Eigenvalues --- 0.02711 0.03563 0.06479 0.06741 0.06862 Eigenvalues --- 0.07076 0.11997 0.12539 0.12957 0.13235 Eigenvalues --- 0.14375 0.14485 0.14910 0.15116 0.15768 Eigenvalues --- 0.15814 0.15930 0.15993 0.16076 0.16178 Eigenvalues --- 0.18576 0.19579 0.20180 0.20676 0.22125 Eigenvalues --- 0.22444 0.22913 0.23036 0.23469 0.25783 Eigenvalues --- 0.27957 0.29123 0.29736 0.30982 0.31892 Eigenvalues --- 0.32479 0.33548 0.34028 0.34197 0.34426 Eigenvalues --- 0.34555 0.34640 0.34858 0.35262 0.35342 Eigenvalues --- 0.35388 0.35589 0.35714 0.35864 0.35941 Eigenvalues --- 0.36261 0.40205 0.42242 0.42802 0.43346 Eigenvalues --- 0.43782 0.45585 0.45790 0.47264 0.48095 Eigenvalues --- 0.48712 0.50451 0.888761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.47D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41373 0.41196 0.40707 0.40637 0.40530 D62 A39 A38 A49 A51 1 0.40461 -0.00724 0.00705 0.00587 -0.00497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.24029043D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.41954 -1.41655 -0.00299 Iteration 1 RMS(Cart)= 0.00130358 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64907 -0.00000 0.00002 0.00003 0.00006 2.64913 R2 2.62221 0.00000 0.00000 -0.00005 -0.00004 2.62217 R3 2.04435 0.00000 -0.00007 0.00007 -0.00000 2.04435 R4 2.80701 0.00001 0.00026 -0.00024 0.00002 2.80702 R5 2.64996 -0.00000 0.00003 -0.00006 -0.00004 2.64992 R6 2.65036 -0.00001 -0.00002 0.00004 0.00001 2.65037 R7 2.65687 -0.00000 0.00005 -0.00004 0.00000 2.65688 R8 2.62050 -0.00000 0.00003 -0.00003 -0.00000 2.62050 R9 2.04360 0.00000 -0.00008 0.00008 -0.00000 2.04360 R10 2.64028 0.00001 -0.00007 0.00007 -0.00000 2.64027 R11 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R12 2.64281 0.00000 -0.00004 0.00003 -0.00001 2.64280 R13 2.82409 0.00000 0.00001 -0.00001 0.00000 2.82409 R14 2.61274 -0.00000 0.00003 -0.00003 -0.00000 2.61274 R15 2.04561 0.00000 -0.00002 0.00002 0.00000 2.04561 R16 2.04386 -0.00000 -0.00000 -0.00000 -0.00001 2.04385 R17 2.29968 -0.00000 -0.00001 0.00000 -0.00000 2.29968 R18 2.86576 0.00000 0.00003 -0.00003 -0.00001 2.86575 R19 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.63661 0.00000 -0.00002 0.00006 0.00003 2.63664 R23 2.04993 0.00000 0.00001 -0.00001 0.00001 2.04993 R24 2.63708 0.00001 -0.00006 0.00002 -0.00004 2.63703 R25 2.84681 0.00000 0.00000 0.00001 0.00001 2.84682 R26 2.62160 0.00000 0.00002 0.00002 0.00004 2.62164 R27 2.05001 -0.00000 -0.00001 0.00000 -0.00001 2.05001 R28 2.04423 -0.00000 -0.00000 -0.00000 -0.00000 2.04423 R29 2.06249 0.00000 0.00003 0.00000 0.00003 2.06252 R30 2.06885 -0.00000 -0.00002 0.00002 0.00000 2.06885 R31 2.06295 -0.00000 -0.00002 -0.00002 -0.00004 2.06292 A1 2.12194 -0.00001 0.00003 -0.00001 0.00002 2.12196 A2 2.09832 0.00001 0.00023 -0.00025 -0.00002 2.09829 A3 2.06236 0.00001 -0.00024 0.00025 0.00000 2.06236 A4 2.12535 -0.00002 0.00056 -0.00061 -0.00005 2.12530 A5 2.03658 0.00003 -0.00016 0.00014 -0.00002 2.03656 A6 2.12045 0.00003 -0.00041 0.00048 0.00007 2.12052 A7 2.12257 -0.00002 0.00066 -0.00071 -0.00005 2.12252 A8 2.11916 0.00003 -0.00055 0.00061 0.00007 2.11922 A9 2.04069 0.00003 -0.00013 0.00011 -0.00002 2.04067 A10 2.12152 -0.00001 0.00002 -0.00002 0.00001 2.12153 A11 2.09713 0.00001 0.00020 -0.00021 -0.00001 2.09713 A12 2.06409 0.00001 -0.00021 0.00021 -0.00000 2.06409 A13 2.11095 -0.00000 0.00005 -0.00005 0.00000 2.11095 A14 2.07097 -0.00000 -0.00002 0.00001 -0.00001 2.07096 A15 2.10126 0.00000 -0.00003 0.00004 0.00001 2.10127 A16 2.05922 0.00001 0.00000 -0.00000 -0.00000 2.05922 A17 2.14744 -0.00000 -0.00005 0.00006 0.00001 2.14745 A18 2.07652 -0.00000 0.00005 -0.00005 -0.00000 2.07651 A19 2.11116 -0.00000 -0.00008 0.00008 0.00000 2.11116 A20 2.06600 0.00000 0.00010 -0.00009 0.00001 2.06601 A21 2.10597 -0.00000 -0.00002 0.00001 -0.00001 2.10596 A22 2.12266 -0.00001 0.00013 -0.00012 0.00001 2.12267 A23 2.09502 0.00001 -0.00009 0.00010 0.00000 2.09502 A24 2.06529 0.00001 -0.00003 0.00001 -0.00002 2.06528 A25 2.10677 -0.00000 -0.00005 0.00004 -0.00001 2.10676 A26 2.07593 0.00000 0.00004 -0.00004 0.00000 2.07593 A27 2.10048 0.00000 0.00000 0.00000 0.00001 2.10049 A28 1.93663 0.00000 0.00002 -0.00001 0.00001 1.93663 A29 1.89717 -0.00000 -0.00003 0.00004 0.00001 1.89718 A30 1.93643 0.00000 0.00003 -0.00003 -0.00000 1.93643 A31 1.90932 0.00000 -0.00002 0.00002 0.00000 1.90932 A32 1.87482 -0.00000 -0.00001 0.00000 -0.00001 1.87481 A33 1.90923 -0.00000 0.00001 -0.00002 -0.00001 1.90922 A34 2.11910 -0.00000 0.00007 -0.00008 -0.00001 2.11909 A35 2.07863 -0.00000 -0.00010 0.00009 -0.00001 2.07862 A36 2.08544 0.00000 0.00003 -0.00001 0.00002 2.08546 A37 2.04760 0.00001 -0.00005 0.00005 -0.00000 2.04760 A38 2.11844 -0.00000 -0.00005 -0.00004 -0.00008 2.11835 A39 2.11694 -0.00000 0.00010 -0.00001 0.00009 2.11702 A40 2.11891 0.00000 -0.00004 0.00005 0.00001 2.11892 A41 2.08571 0.00000 0.00008 -0.00008 0.00000 2.08571 A42 2.07854 -0.00000 -0.00003 0.00002 -0.00001 2.07853 A43 2.12209 -0.00002 0.00015 -0.00014 0.00000 2.12210 A44 2.09778 0.00001 -0.00003 0.00006 0.00003 2.09781 A45 2.06315 0.00001 -0.00011 0.00008 -0.00003 2.06312 A46 1.94454 -0.00000 -0.00002 0.00001 -0.00000 1.94453 A47 1.93694 -0.00000 -0.00001 -0.00001 -0.00002 1.93692 A48 1.94464 -0.00000 -0.00004 0.00005 0.00000 1.94465 A49 1.87413 -0.00000 0.00002 -0.00010 -0.00008 1.87405 A50 1.88744 0.00000 -0.00003 0.00005 0.00001 1.88745 A51 1.87296 0.00000 0.00008 0.00000 0.00008 1.87304 D1 3.11715 0.00052 -0.00027 0.00023 -0.00004 3.11711 D2 0.01791 -0.00044 0.00024 -0.00024 -0.00000 0.01791 D3 -0.06145 0.00059 0.00021 -0.00028 -0.00007 -0.06152 D4 3.12250 -0.00038 0.00072 -0.00076 -0.00003 3.12246 D5 -0.01162 0.00019 -0.00021 0.00019 -0.00002 -0.01164 D6 3.12448 0.00013 -0.00002 -0.00001 -0.00003 3.12446 D7 -3.11694 0.00013 -0.00070 0.00071 0.00001 -3.11693 D8 0.01916 0.00007 -0.00050 0.00050 0.00000 0.01916 D9 -0.20944 -0.00258 0.00000 0.00000 0.00000 -0.20944 D10 2.88874 -0.00157 -0.00049 0.00044 -0.00005 2.88869 D11 2.88778 -0.00156 -0.00053 0.00049 -0.00004 2.88773 D12 -0.29723 -0.00055 -0.00102 0.00093 -0.00009 -0.29732 D13 -0.01709 0.00045 -0.00009 0.00010 0.00002 -0.01707 D14 3.10487 0.00038 0.00037 -0.00033 0.00004 3.10491 D15 -3.11646 -0.00052 0.00040 -0.00034 0.00006 -3.11640 D16 0.00550 -0.00058 0.00085 -0.00077 0.00008 0.00558 D17 3.11856 0.00052 -0.00025 0.00024 -0.00001 3.11856 D18 -0.05538 0.00058 0.00027 -0.00030 -0.00003 -0.05541 D19 0.01852 -0.00044 0.00023 -0.00019 0.00004 0.01856 D20 3.12776 -0.00038 0.00075 -0.00073 0.00002 3.12778 D21 -3.11963 -0.00052 0.00026 -0.00025 0.00002 -3.11961 D22 -0.00098 -0.00058 0.00074 -0.00071 0.00003 -0.00095 D23 -0.01950 0.00045 -0.00019 0.00015 -0.00003 -0.01953 D24 3.09915 0.00038 0.00029 -0.00031 -0.00002 3.09913 D25 -0.00750 0.00019 -0.00013 0.00010 -0.00003 -0.00753 D26 3.13053 0.00013 -0.00004 0.00003 -0.00001 3.13052 D27 -3.11733 0.00013 -0.00066 0.00064 -0.00001 -3.11734 D28 0.02070 0.00007 -0.00056 0.00057 0.00001 0.02071 D29 -0.00335 0.00008 -0.00002 0.00003 0.00001 -0.00334 D30 -3.14134 -0.00001 0.00004 -0.00002 0.00002 -3.14132 D31 -3.14132 0.00014 -0.00011 0.00011 -0.00001 -3.14133 D32 0.00388 0.00005 -0.00005 0.00005 0.00000 0.00388 D33 0.00240 -0.00008 0.00006 -0.00007 -0.00001 0.00239 D34 -3.12849 -0.00014 -0.00011 0.00010 -0.00001 -3.12850 D35 3.14053 0.00001 0.00000 -0.00002 -0.00002 3.14052 D36 0.00965 -0.00006 -0.00017 0.00015 -0.00002 0.00963 D37 -3.14101 0.00005 -0.00017 0.00018 0.00001 -3.14100 D38 0.00064 0.00005 -0.00016 0.00017 0.00001 0.00065 D39 0.00422 -0.00005 -0.00010 0.00012 0.00002 0.00424 D40 -3.13731 -0.00005 -0.00010 0.00011 0.00002 -3.13730 D41 0.00943 -0.00019 0.00005 -0.00002 0.00002 0.00945 D42 -3.10960 -0.00013 -0.00042 0.00043 0.00000 -3.10959 D43 3.14006 -0.00013 0.00022 -0.00020 0.00002 3.14008 D44 0.02104 -0.00007 -0.00025 0.00025 0.00000 0.02105 D45 1.04093 0.00000 0.00019 -0.00020 -0.00001 1.04092 D46 3.14124 0.00000 0.00016 -0.00016 -0.00000 3.14124 D47 -1.04187 -0.00000 0.00017 -0.00017 -0.00001 -1.04188 D48 -2.10060 -0.00000 0.00019 -0.00020 -0.00001 -2.10061 D49 -0.00029 0.00000 0.00016 -0.00016 -0.00000 -0.00029 D50 2.09978 -0.00000 0.00017 -0.00018 -0.00001 2.09978 D51 0.00348 0.00008 0.00002 0.00001 0.00002 0.00350 D52 -3.11662 -0.00000 0.00006 0.00001 0.00008 -3.11655 D53 -3.13260 0.00014 -0.00018 0.00021 0.00003 -3.13257 D54 0.03048 0.00006 -0.00013 0.00022 0.00009 0.03056 D55 -0.00266 -0.00008 0.00014 -0.00015 -0.00001 -0.00267 D56 -3.13646 -0.00014 -0.00004 -0.00000 -0.00004 -3.13650 D57 3.11747 0.00000 0.00009 -0.00016 -0.00006 3.11740 D58 -0.01633 -0.00006 -0.00009 -0.00001 -0.00010 -0.01643 D59 -0.48212 0.00004 -0.00371 -0.00112 -0.00483 -0.48695 D60 1.60537 0.00004 -0.00370 -0.00125 -0.00495 1.60042 D61 -2.59174 0.00004 -0.00363 -0.00122 -0.00485 -2.59659 D62 2.68182 -0.00004 -0.00366 -0.00112 -0.00478 2.67704 D63 -1.51388 -0.00004 -0.00365 -0.00124 -0.00489 -1.51877 D64 0.57219 -0.00004 -0.00358 -0.00122 -0.00480 0.56740 D65 0.00994 -0.00019 -0.00010 0.00009 -0.00001 0.00993 D66 -3.11240 -0.00013 -0.00055 0.00052 -0.00003 -3.11243 D67 -3.13941 -0.00013 0.00008 -0.00006 0.00002 -3.13939 D68 0.02144 -0.00007 -0.00037 0.00037 -0.00000 0.02143 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008359 0.001800 NO RMS Displacement 0.001303 0.001200 NO Predicted change in Energy=-5.448831D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077857 0.218190 2.003418 2 6 0 0.073231 -0.063938 1.254681 3 6 0 1.424366 -0.075083 1.871741 4 6 0 1.648401 0.432085 3.160011 5 6 0 2.904940 0.396579 3.745512 6 6 0 3.996314 -0.157231 3.071503 7 6 0 3.781690 -0.677698 1.791315 8 6 0 2.527701 -0.642160 1.210081 9 1 0 2.403227 -1.083791 0.230673 10 1 0 4.620238 -1.119439 1.268356 11 6 0 5.369536 -0.220144 3.657730 12 8 0 6.290355 -0.711838 3.032218 13 6 0 5.600221 0.339358 5.048230 14 1 0 4.976845 -0.174251 5.784786 15 1 0 6.648441 0.207920 5.307590 16 1 0 5.346745 1.401908 5.088986 17 1 0 3.027020 0.810764 4.738252 18 1 0 0.839335 0.891328 3.711364 19 6 0 -2.334958 0.255707 1.417156 20 6 0 -2.507669 0.027401 0.051590 21 6 0 -1.365021 -0.244827 -0.701770 22 6 0 -0.106912 -0.284016 -0.118452 23 1 0 0.746552 -0.472667 -0.755802 24 1 0 -1.457911 -0.423089 -1.767800 25 6 0 -3.868917 0.099803 -0.589673 26 1 0 -4.658539 -0.145782 0.122663 27 1 0 -4.071129 1.107263 -0.967428 28 1 0 -3.948352 -0.586247 -1.435086 29 1 0 -3.200431 0.462268 2.037665 30 1 0 -1.007155 0.379942 3.070741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401859 0.000000 3 C 2.522790 1.485413 0.000000 4 C 2.969166 2.521405 1.402516 0.000000 5 C 4.350792 3.799328 2.434252 1.386709 0.000000 6 C 5.198939 4.324365 2.839207 2.422359 1.397173 7 C 4.945988 3.797018 2.434459 2.766924 2.396174 8 C 3.790731 2.522054 1.405958 2.393616 2.765809 9 H 4.117733 2.741819 2.160733 3.383588 3.846727 10 H 5.898971 4.667928 3.415897 3.849338 3.372960 11 C 6.670664 5.818066 4.333032 3.810508 2.542103 12 O 7.497595 6.498618 5.042818 4.782533 3.632962 13 C 7.340456 6.715749 5.263042 4.380736 2.994142 14 H 7.149277 6.676784 5.286006 4.282011 2.962646 15 H 8.403174 7.728736 6.259082 5.446351 4.060724 16 H 7.224779 6.682855 5.283675 4.282435 2.962772 17 H 4.967945 4.650295 3.401487 2.129515 1.082583 18 H 2.654397 2.744948 2.158802 1.081426 2.124303 19 C 1.387593 2.434737 3.801130 4.351529 5.735645 20 C 2.427014 2.849002 4.334092 5.205667 6.563360 21 C 2.759509 2.434952 3.799007 4.944924 6.198571 22 C 2.386898 1.402277 2.519788 3.787116 4.946178 23 H 3.379208 2.159273 2.742533 4.118920 5.067155 24 H 3.844186 3.407165 4.655629 5.887599 7.078342 25 C 3.811581 4.355339 5.840204 6.679172 8.047797 26 H 4.060910 4.865984 6.329771 7.024023 8.403892 27 H 4.309995 4.846154 6.297563 7.085524 8.448812 28 H 4.550843 4.866290 6.329494 7.312699 8.647089 29 H 2.136836 3.406879 4.658866 4.977123 6.340080 30 H 1.081822 2.159244 2.748989 2.657567 3.969896 6 7 8 9 10 6 C 0.000000 7 C 1.398510 0.000000 8 C 2.420098 1.382600 0.000000 9 H 3.386260 2.121480 1.081560 0.000000 10 H 2.136928 1.082490 2.147069 2.448101 0.000000 11 C 1.494442 2.492813 3.774269 4.614065 2.660692 12 O 2.360456 2.799001 4.181220 4.805910 2.463054 13 C 2.593563 3.866388 5.013496 5.954409 4.168441 14 H 2.885071 4.198769 5.210102 6.188614 4.628032 15 H 3.488151 4.622421 5.873050 6.742808 4.710721 16 H 2.885276 4.201047 5.212593 6.200501 4.634891 17 H 2.157452 3.386663 3.848156 4.929172 4.278342 18 H 3.387538 3.847841 3.385053 4.296751 4.930183 19 C 6.556859 6.198760 4.949192 5.064819 7.091398 20 C 7.173267 6.563523 5.210122 5.038225 7.321395 21 C 6.556613 5.735109 4.355035 3.971524 6.361578 22 C 5.198880 4.350105 2.972280 2.657503 4.996711 23 H 5.030777 3.967607 2.658179 2.022666 4.418255 24 H 7.296445 6.339206 4.980047 4.397590 6.829864 25 C 8.679409 8.050179 6.686280 6.435343 8.775225 26 H 9.143427 8.620022 7.284978 7.124609 9.399805 27 H 9.110190 8.512551 7.165654 6.939269 9.246449 28 H 9.143912 8.376847 6.995663 6.585199 9.000757 29 H 7.296969 7.078858 5.892042 6.087405 8.016016 30 H 5.032222 5.068389 4.123343 4.673243 6.096252 11 12 13 14 15 11 C 0.000000 12 O 1.216937 0.000000 13 C 1.516492 2.376047 0.000000 14 H 2.163487 3.096924 1.093118 0.000000 15 H 2.130933 2.480222 1.087799 1.779889 0.000000 16 H 2.163346 3.096549 1.093126 1.762170 1.779833 17 H 2.778071 3.984749 2.634326 2.422252 3.715139 18 H 4.664865 5.722324 4.975733 4.749055 6.063059 19 C 8.037776 8.828397 8.726899 8.527808 9.789751 20 C 8.666942 9.318575 9.528988 9.430172 10.558999 21 C 8.022475 8.530272 9.050877 9.071915 10.026613 22 C 6.652451 7.143862 7.723637 7.791331 8.678636 23 H 6.396485 6.718634 7.609486 7.795108 8.488829 24 H 8.723049 9.119165 9.841586 9.925198 10.778323 25 C 10.173092 10.816083 11.023063 10.906710 12.058367 26 H 10.633179 11.343024 11.390291 11.175914 12.444129 27 H 10.596238 11.254628 11.415465 11.362240 12.453669 28 H 10.625151 11.171557 11.578660 11.487185 12.585166 29 H 8.748408 9.614712 9.302156 9.017423 10.380626 30 H 6.431706 7.378828 6.897066 6.594044 7.977545 16 17 18 19 20 16 H 0.000000 17 H 2.419419 0.000000 18 H 4.740810 2.418048 0.000000 19 C 8.590965 6.331554 3.967814 0.000000 20 C 9.431672 7.294604 5.034159 1.395250 0.000000 21 C 9.016229 7.070936 5.062192 2.383518 1.395458 22 C 7.726715 5.882827 4.116347 2.759272 2.426836 23 H 7.670551 6.085422 4.671687 3.840309 3.389971 24 H 9.831046 7.997857 6.084922 3.372524 2.148282 25 C 10.902801 8.743352 6.425969 2.530750 1.506471 26 H 11.276764 9.015900 6.646878 2.689968 2.159001 27 H 11.201041 9.111884 6.786044 3.070127 2.156133 28 H 11.528881 9.419000 7.182696 3.383373 2.159245 29 H 9.124018 6.796747 4.393754 1.084778 2.147911 30 H 6.744610 4.386430 2.020257 2.124345 3.389853 21 22 23 24 25 21 C 0.000000 22 C 1.387312 0.000000 23 H 2.124516 1.081759 0.000000 24 H 1.084816 2.136560 2.426160 0.000000 25 C 2.529986 3.810781 4.653801 2.733926 0.000000 26 H 3.396580 4.560105 5.485759 3.727569 1.091438 27 H 3.036733 4.286192 5.074546 3.132329 1.094790 28 H 2.707013 4.072043 4.745150 2.517859 1.091649 29 H 3.372420 3.843910 4.925062 4.278060 2.735170 30 H 3.840605 3.379679 4.294748 4.925395 4.654760 26 27 28 29 30 26 H 0.000000 27 H 1.761667 0.000000 28 H 1.767755 1.761180 0.000000 29 H 2.482545 3.194482 3.703885 0.000000 30 H 4.722304 5.120913 5.466867 2.425796 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2408248 0.2021421 0.1863111 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.6860427820 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.01D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 7.48D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000058 -0.000349 -0.000044 Rot= 1.000000 0.000061 0.000004 0.000033 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) = -655.457224592 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0043 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 -0.000286491 -0.002702971 0.000581178 2 6 0.000684087 0.005286447 -0.001399838 3 6 -0.000909475 -0.005087434 0.001894183 4 6 0.000510673 0.002504671 -0.001075751 5 6 0.000002251 0.000000734 0.000000032 6 6 -0.000002470 -0.000000950 -0.000002454 7 6 0.000001998 0.000000701 0.000002035 8 6 0.000001019 -0.000001723 0.000000527 9 1 -0.000001788 -0.000000605 -0.000001013 10 1 -0.000001349 -0.000001035 -0.000000952 11 6 0.000002036 -0.000000980 -0.000000196 12 8 -0.000001697 0.000000135 0.000000408 13 6 -0.000000708 0.000001049 0.000001323 14 1 0.000000315 0.000000591 -0.000000428 15 1 0.000000527 0.000000213 -0.000000751 16 1 0.000000836 0.000000182 -0.000000564 17 1 0.000000168 0.000000673 -0.000000514 18 1 -0.000000991 0.000000576 -0.000000071 19 6 -0.000001465 0.000000452 -0.000002675 20 6 0.000003138 -0.000000347 0.000004197 21 6 -0.000001281 -0.000000865 -0.000001378 22 6 -0.000000626 0.000000777 0.000001376 23 1 0.000001841 -0.000001489 0.000000420 24 1 0.000000002 -0.000000823 0.000000731 25 6 -0.000002892 -0.000000856 -0.000004028 26 1 0.000000074 0.000000845 0.000000718 27 1 0.000000037 0.000000441 0.000001067 28 1 0.000000396 0.000000130 0.000001389 29 1 0.000000547 0.000000327 0.000000616 30 1 0.000001286 0.000001131 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.005286447 RMS 0.000919472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002580792 RMS 0.000328181 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 30 out of 31 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= -6.19D-09 DEPred=-5.45D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.19D-02 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00002 0.00136 0.00419 0.01250 0.01554 Eigenvalues --- 0.01600 0.01755 0.01782 0.01800 0.02094 Eigenvalues --- 0.02127 0.02156 0.02167 0.02269 0.02330 Eigenvalues --- 0.02360 0.02496 0.02555 0.02622 0.02629 Eigenvalues --- 0.02713 0.03563 0.06476 0.06737 0.06847 Eigenvalues --- 0.07069 0.12302 0.12475 0.12971 0.13247 Eigenvalues --- 0.14376 0.14483 0.14890 0.15031 0.15713 Eigenvalues --- 0.15820 0.15931 0.15991 0.16079 0.16177 Eigenvalues --- 0.18548 0.19902 0.20200 0.20674 0.22179 Eigenvalues --- 0.22426 0.22883 0.23008 0.23465 0.25726 Eigenvalues --- 0.27953 0.29338 0.29905 0.30912 0.31917 Eigenvalues --- 0.33218 0.33594 0.34019 0.34197 0.34421 Eigenvalues --- 0.34543 0.34644 0.34874 0.35262 0.35341 Eigenvalues --- 0.35390 0.35588 0.35713 0.35921 0.36000 Eigenvalues --- 0.36397 0.40685 0.42236 0.42795 0.43690 Eigenvalues --- 0.45149 0.45594 0.45800 0.47314 0.48087 Eigenvalues --- 0.50288 0.50639 0.888111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.42D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41445 0.41196 0.40736 0.40642 0.40486 D62 A39 A38 A49 A51 1 0.40392 -0.00704 0.00703 0.00611 -0.00554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.64908064D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.38442 -1.38252 0.00175 -0.00365 Iteration 1 RMS(Cart)= 0.00178126 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64913 -0.00001 0.00008 -0.00002 0.00006 2.64919 R2 2.62217 0.00000 -0.00006 0.00000 -0.00006 2.62211 R3 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R4 2.80702 -0.00000 0.00002 -0.00003 -0.00001 2.80702 R5 2.64992 -0.00001 -0.00005 -0.00000 -0.00006 2.64986 R6 2.65037 -0.00001 0.00002 -0.00002 0.00000 2.65037 R7 2.65688 -0.00001 0.00000 -0.00000 0.00000 2.65688 R8 2.62050 0.00000 -0.00000 0.00001 0.00000 2.62050 R9 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R10 2.64027 0.00001 -0.00000 -0.00000 -0.00000 2.64027 R11 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R12 2.64280 0.00001 -0.00001 0.00001 -0.00000 2.64280 R13 2.82409 0.00000 0.00000 0.00000 0.00000 2.82409 R14 2.61274 0.00000 0.00000 -0.00000 -0.00000 2.61273 R15 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04385 0.00000 -0.00001 0.00001 0.00000 2.04386 R17 2.29968 -0.00000 -0.00000 0.00000 -0.00000 2.29968 R18 2.86575 0.00000 -0.00001 0.00001 0.00000 2.86576 R19 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.06571 -0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.63664 0.00001 0.00005 0.00001 0.00006 2.63670 R23 2.04993 -0.00000 0.00001 -0.00000 0.00001 2.04994 R24 2.63703 0.00001 -0.00006 0.00000 -0.00006 2.63697 R25 2.84682 0.00000 0.00001 -0.00000 0.00001 2.84683 R26 2.62164 0.00000 0.00006 -0.00000 0.00006 2.62170 R27 2.05001 -0.00000 -0.00001 -0.00000 -0.00001 2.05000 R28 2.04423 0.00000 -0.00001 0.00001 0.00000 2.04423 R29 2.06252 -0.00000 0.00004 -0.00000 0.00004 2.06256 R30 2.06885 0.00000 0.00000 0.00000 0.00000 2.06886 R31 2.06292 -0.00000 -0.00005 0.00001 -0.00004 2.06287 A1 2.12196 -0.00002 0.00003 -0.00003 0.00000 2.12196 A2 2.09829 0.00001 -0.00003 0.00001 -0.00002 2.09827 A3 2.06236 0.00001 0.00000 0.00002 0.00002 2.06238 A4 2.12530 0.00000 -0.00007 0.00006 -0.00002 2.12529 A5 2.03656 0.00004 -0.00003 0.00003 0.00000 2.03656 A6 2.12052 0.00000 0.00011 -0.00009 0.00001 2.12054 A7 2.12252 0.00000 -0.00007 0.00006 -0.00001 2.12251 A8 2.11922 0.00000 0.00010 -0.00009 0.00001 2.11923 A9 2.04067 0.00003 -0.00003 0.00003 0.00000 2.04067 A10 2.12153 -0.00002 0.00001 -0.00002 -0.00001 2.12153 A11 2.09713 0.00001 -0.00001 0.00001 -0.00000 2.09713 A12 2.06409 0.00001 -0.00000 0.00001 0.00001 2.06409 A13 2.11095 -0.00000 0.00000 -0.00000 0.00000 2.11095 A14 2.07096 0.00000 -0.00002 0.00001 -0.00000 2.07096 A15 2.10127 0.00000 0.00001 -0.00001 0.00000 2.10127 A16 2.05922 0.00001 -0.00000 0.00001 0.00001 2.05922 A17 2.14745 -0.00000 0.00001 -0.00001 -0.00000 2.14744 A18 2.07651 -0.00000 -0.00001 0.00000 -0.00000 2.07651 A19 2.11116 -0.00000 0.00000 -0.00001 -0.00000 2.11116 A20 2.06601 0.00000 0.00002 -0.00000 0.00001 2.06602 A21 2.10596 -0.00000 -0.00002 0.00001 -0.00001 2.10596 A22 2.12267 -0.00002 0.00002 -0.00002 0.00000 2.12267 A23 2.09502 0.00000 0.00001 -0.00002 -0.00002 2.09500 A24 2.06528 0.00001 -0.00002 0.00004 0.00002 2.06529 A25 2.10676 -0.00000 -0.00001 0.00001 -0.00001 2.10676 A26 2.07593 0.00000 0.00000 -0.00000 0.00000 2.07594 A27 2.10049 0.00000 0.00001 -0.00001 0.00000 2.10049 A28 1.93663 -0.00000 0.00001 -0.00001 0.00000 1.93664 A29 1.89718 -0.00000 0.00001 -0.00001 -0.00000 1.89718 A30 1.93643 0.00000 -0.00000 0.00000 0.00000 1.93643 A31 1.90932 0.00000 0.00000 0.00000 0.00000 1.90932 A32 1.87481 0.00000 -0.00001 0.00001 0.00000 1.87481 A33 1.90922 -0.00000 -0.00001 0.00001 -0.00000 1.90922 A34 2.11909 -0.00000 -0.00001 0.00001 -0.00001 2.11909 A35 2.07862 0.00000 -0.00002 0.00001 -0.00001 2.07861 A36 2.08546 0.00000 0.00003 -0.00002 0.00002 2.08548 A37 2.04760 0.00001 -0.00001 0.00001 0.00001 2.04761 A38 2.11835 -0.00000 -0.00011 -0.00000 -0.00011 2.11824 A39 2.11702 -0.00000 0.00012 -0.00001 0.00011 2.11713 A40 2.11892 -0.00000 0.00002 -0.00001 0.00000 2.11893 A41 2.08571 0.00000 -0.00000 -0.00000 -0.00000 2.08571 A42 2.07853 -0.00000 -0.00001 0.00001 -0.00000 2.07853 A43 2.12210 -0.00002 0.00000 -0.00001 -0.00001 2.12209 A44 2.09781 0.00000 0.00004 -0.00003 0.00000 2.09781 A45 2.06312 0.00001 -0.00004 0.00004 0.00000 2.06312 A46 1.94453 -0.00000 -0.00001 0.00000 -0.00001 1.94452 A47 1.93692 -0.00000 -0.00002 0.00001 -0.00001 1.93691 A48 1.94465 -0.00000 0.00001 0.00000 0.00001 1.94466 A49 1.87405 -0.00000 -0.00011 0.00001 -0.00011 1.87395 A50 1.88745 0.00000 0.00002 -0.00000 0.00002 1.88747 A51 1.87304 0.00000 0.00012 -0.00001 0.00010 1.87314 D1 3.11711 0.00052 -0.00003 0.00002 -0.00001 3.11711 D2 0.01791 -0.00045 -0.00002 0.00002 -0.00000 0.01790 D3 -0.06152 0.00059 -0.00005 0.00004 -0.00001 -0.06153 D4 3.12246 -0.00038 -0.00005 0.00004 -0.00001 3.12246 D5 -0.01164 0.00019 -0.00002 0.00000 -0.00001 -0.01165 D6 3.12446 0.00013 -0.00003 0.00001 -0.00002 3.12443 D7 -3.11693 0.00013 0.00001 -0.00002 -0.00001 -3.11694 D8 0.01916 0.00007 -0.00000 -0.00001 -0.00002 0.01915 D9 -0.20944 -0.00258 0.00000 0.00000 0.00000 -0.20944 D10 2.88869 -0.00157 -0.00003 0.00002 -0.00001 2.88868 D11 2.88773 -0.00156 -0.00001 0.00000 -0.00001 2.88773 D12 -0.29732 -0.00055 -0.00004 0.00002 -0.00001 -0.29733 D13 -0.01707 0.00045 0.00005 -0.00004 0.00001 -0.01706 D14 3.10491 0.00038 0.00009 -0.00005 0.00004 3.10495 D15 -3.11640 -0.00052 0.00006 -0.00004 0.00001 -3.11639 D16 0.00558 -0.00058 0.00010 -0.00006 0.00004 0.00562 D17 3.11856 0.00052 0.00001 0.00001 0.00002 3.11857 D18 -0.05541 0.00058 0.00000 0.00002 0.00002 -0.05539 D19 0.01856 -0.00045 0.00003 -0.00000 0.00003 0.01858 D20 3.12778 -0.00039 0.00002 -0.00000 0.00002 3.12780 D21 -3.11961 -0.00052 0.00000 -0.00002 -0.00001 -3.11963 D22 -0.00095 -0.00058 0.00004 -0.00003 0.00000 -0.00095 D23 -0.01953 0.00045 -0.00002 0.00000 -0.00002 -0.01955 D24 3.09913 0.00039 0.00001 -0.00001 -0.00000 3.09913 D25 -0.00753 0.00019 -0.00003 0.00001 -0.00002 -0.00755 D26 3.13052 0.00013 -0.00000 -0.00000 -0.00001 3.13052 D27 -3.11734 0.00013 -0.00002 0.00001 -0.00002 -3.11736 D28 0.02071 0.00007 0.00000 -0.00001 -0.00001 0.02070 D29 -0.00334 0.00008 0.00002 -0.00001 0.00001 -0.00333 D30 -3.14132 -0.00001 0.00003 -0.00001 0.00001 -3.14130 D31 -3.14133 0.00014 -0.00000 0.00000 -0.00000 -3.14133 D32 0.00388 0.00005 0.00000 0.00000 0.00000 0.00388 D33 0.00239 -0.00008 -0.00002 0.00001 -0.00001 0.00238 D34 -3.12850 -0.00014 -0.00002 0.00002 -0.00000 -3.12850 D35 3.14052 0.00001 -0.00002 0.00001 -0.00001 3.14051 D36 0.00963 -0.00006 -0.00003 0.00002 -0.00001 0.00963 D37 -3.14100 0.00005 0.00002 -0.00002 -0.00000 -3.14101 D38 0.00065 0.00005 0.00002 -0.00002 -0.00000 0.00065 D39 0.00424 -0.00005 0.00002 -0.00002 0.00001 0.00424 D40 -3.13730 -0.00005 0.00002 -0.00002 0.00001 -3.13729 D41 0.00945 -0.00019 0.00002 -0.00001 0.00001 0.00946 D42 -3.10959 -0.00013 -0.00001 0.00001 -0.00000 -3.10960 D43 3.14008 -0.00013 0.00003 -0.00002 0.00001 3.14009 D44 0.02105 -0.00007 -0.00001 -0.00000 -0.00001 0.02104 D45 1.04092 0.00000 -0.00002 0.00001 -0.00001 1.04091 D46 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D47 -1.04188 -0.00000 -0.00001 0.00000 -0.00001 -1.04189 D48 -2.10061 0.00000 -0.00001 0.00001 -0.00001 -2.10062 D49 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D50 2.09978 -0.00000 -0.00001 0.00000 -0.00001 2.09977 D51 0.00350 0.00008 0.00004 -0.00001 0.00003 0.00353 D52 -3.11655 -0.00000 0.00011 -0.00003 0.00008 -3.11647 D53 -3.13257 0.00014 0.00005 -0.00002 0.00004 -3.13253 D54 0.03056 0.00006 0.00012 -0.00003 0.00008 0.03065 D55 -0.00267 -0.00008 -0.00002 -0.00000 -0.00002 -0.00269 D56 -3.13650 -0.00014 -0.00007 0.00004 -0.00003 -3.13653 D57 3.11740 0.00000 -0.00009 0.00001 -0.00007 3.11733 D58 -0.01643 -0.00006 -0.00014 0.00005 -0.00009 -0.01652 D59 -0.48695 0.00004 -0.00667 -0.00000 -0.00667 -0.49362 D60 1.60042 0.00004 -0.00683 0.00001 -0.00682 1.59360 D61 -2.59659 0.00004 -0.00669 -0.00000 -0.00669 -2.60329 D62 2.67704 -0.00004 -0.00660 -0.00002 -0.00662 2.67042 D63 -1.51877 -0.00004 -0.00676 -0.00001 -0.00677 -1.52554 D64 0.56740 -0.00004 -0.00662 -0.00002 -0.00664 0.56076 D65 0.00993 -0.00019 -0.00003 0.00003 0.00000 0.00993 D66 -3.11243 -0.00013 -0.00007 0.00005 -0.00002 -3.11245 D67 -3.13939 -0.00013 0.00003 -0.00001 0.00002 -3.13938 D68 0.02143 -0.00007 -0.00002 0.00001 -0.00001 0.02142 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.011349 0.001800 NO RMS Displacement 0.001781 0.001200 NO Predicted change in Energy=-1.006573D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4019 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3876 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0818 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4854 -DE/DX = 0.0 ! ! R5 R(2,22) 1.4023 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4025 -DE/DX = 0.0 ! ! R7 R(3,8) 1.406 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3867 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0814 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3985 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4944 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3826 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2169 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3953 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5065 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3873 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0818 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0914 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.5792 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.2233 -DE/DX = 0.0 ! ! A3 A(19,1,30) 118.1646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.771 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.6862 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.4969 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6116 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4225 -DE/DX = 0.0 ! ! A9 A(4,3,8) 116.9218 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5548 -DE/DX = 0.0 ! ! A11 A(3,4,18) 120.1566 -DE/DX = 0.0 ! ! A12 A(5,4,18) 118.2634 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9487 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.6573 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.3937 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.9845 -DE/DX = 0.0 ! ! A17 A(5,6,11) 123.0398 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.9754 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.9606 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3737 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.6628 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.62 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.0358 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.3315 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7086 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9423 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3491 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9609 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.7005 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9491 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3961 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4189 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3905 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.4151 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.0961 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.4881 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.3189 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.3728 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.2966 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.4054 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.5023 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.0908 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.5871 -DE/DX = 0.0 ! ! A44 A(2,22,23) 120.1954 -DE/DX = 0.0 ! ! A45 A(21,22,23) 118.2083 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4134 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9776 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4201 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3754 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1431 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3174 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 178.5975 -DE/DX = 0.0005 ! ! D2 D(19,1,2,22) 1.026 -DE/DX = -0.0004 ! ! D3 D(30,1,2,3) -3.5247 -DE/DX = 0.0006 ! ! D4 D(30,1,2,22) 178.9039 -DE/DX = -0.0004 ! ! D5 D(2,1,19,20) -0.6668 -DE/DX = 0.0002 ! ! D6 D(2,1,19,29) 179.0181 -DE/DX = 0.0001 ! ! D7 D(30,1,19,20) -178.5869 -DE/DX = 0.0001 ! ! D8 D(30,1,19,29) 1.0981 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -12.0001 -DE/DX = -0.0026 ! ! D10 D(1,2,3,8) 165.5098 -DE/DX = -0.0016 ! ! D11 D(22,2,3,4) 165.455 -DE/DX = -0.0016 ! ! D12 D(22,2,3,8) -17.0351 -DE/DX = -0.0005 ! ! D13 D(1,2,22,21) -0.9781 -DE/DX = 0.0004 ! ! D14 D(1,2,22,23) 177.8984 -DE/DX = 0.0004 ! ! D15 D(3,2,22,21) -178.5567 -DE/DX = -0.0005 ! ! D16 D(3,2,22,23) 0.3198 -DE/DX = -0.0006 ! ! D17 D(2,3,4,5) 178.6801 -DE/DX = 0.0005 ! ! D18 D(2,3,4,18) -3.1746 -DE/DX = 0.0006 ! ! D19 D(8,3,4,5) 1.0632 -DE/DX = -0.0004 ! ! D20 D(8,3,4,18) 179.2085 -DE/DX = -0.0004 ! ! D21 D(2,3,8,7) -178.7406 -DE/DX = -0.0005 ! ! D22 D(2,3,8,9) -0.0545 -DE/DX = -0.0006 ! ! D23 D(4,3,8,7) -1.1189 -DE/DX = 0.0004 ! ! D24 D(4,3,8,9) 177.5672 -DE/DX = 0.0004 ! ! D25 D(3,4,5,6) -0.4313 -DE/DX = 0.0002 ! ! D26 D(3,4,5,17) 179.3658 -DE/DX = 0.0001 ! ! D27 D(18,4,5,6) -178.6105 -DE/DX = 0.0001 ! ! D28 D(18,4,5,17) 1.1866 -DE/DX = 0.0001 ! ! D29 D(4,5,6,7) -0.1912 -DE/DX = 0.0001 ! ! D30 D(4,5,6,11) -179.9842 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.9848 -DE/DX = 0.0001 ! ! D32 D(17,5,6,11) 0.2223 -DE/DX = 0.0001 ! ! D33 D(5,6,7,8) 0.1367 -DE/DX = -0.0001 ! ! D34 D(5,6,7,10) -179.2497 -DE/DX = -0.0001 ! ! D35 D(11,6,7,8) 179.9383 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.5519 -DE/DX = -0.0001 ! ! D37 D(5,6,11,12) -179.9663 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0372 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.2427 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) -179.7538 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.5412 -DE/DX = -0.0002 ! ! D42 D(6,7,8,9) -178.1665 -DE/DX = -0.0001 ! ! D43 D(10,7,8,3) 179.9136 -DE/DX = -0.0001 ! ! D44 D(10,7,8,9) 1.2059 -DE/DX = -0.0001 ! ! D45 D(6,11,13,14) 59.6402 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9796 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6951 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3563 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0168 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3084 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.2008 -DE/DX = 0.0001 ! ! D52 D(1,19,20,25) -178.5651 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.483 -DE/DX = 0.0001 ! ! D54 D(29,19,20,25) 1.7512 -DE/DX = 0.0001 ! ! D55 D(19,20,21,22) -0.1527 -DE/DX = -0.0001 ! ! D56 D(19,20,21,24) -179.7082 -DE/DX = -0.0001 ! ! D57 D(25,20,21,22) 178.6141 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -0.9414 -DE/DX = -0.0001 ! ! D59 D(19,20,25,26) -27.9002 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 91.6974 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -148.7737 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 153.383 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -87.0193 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 32.5095 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.5688 -DE/DX = -0.0002 ! ! D66 D(20,21,22,23) -178.3292 -DE/DX = -0.0001 ! ! D67 D(24,21,22,2) -179.8739 -DE/DX = -0.0001 ! ! D68 D(24,21,22,23) 1.2281 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03020391 RMS(Int)= 0.01312270 Iteration 2 RMS(Cart)= 0.00168075 RMS(Int)= 0.01310874 Iteration 3 RMS(Cart)= 0.00001640 RMS(Int)= 0.01310874 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01310874 Iteration 1 RMS(Cart)= 0.01852664 RMS(Int)= 0.00770118 Iteration 2 RMS(Cart)= 0.01088085 RMS(Int)= 0.00858231 Iteration 3 RMS(Cart)= 0.00639072 RMS(Int)= 0.00977201 Iteration 4 RMS(Cart)= 0.00375299 RMS(Int)= 0.01062744 Iteration 5 RMS(Cart)= 0.00220366 RMS(Int)= 0.01117068 Iteration 6 RMS(Cart)= 0.00129381 RMS(Int)= 0.01150160 Iteration 7 RMS(Cart)= 0.00075957 RMS(Int)= 0.01169961 Iteration 8 RMS(Cart)= 0.00044591 RMS(Int)= 0.01181707 Iteration 9 RMS(Cart)= 0.00026177 RMS(Int)= 0.01188643 Iteration 10 RMS(Cart)= 0.00015366 RMS(Int)= 0.01192729 Iteration 11 RMS(Cart)= 0.00009020 RMS(Int)= 0.01195132 Iteration 12 RMS(Cart)= 0.00005295 RMS(Int)= 0.01196544 Iteration 13 RMS(Cart)= 0.00003108 RMS(Int)= 0.01197373 Iteration 14 RMS(Cart)= 0.00001825 RMS(Int)= 0.01197860 Iteration 15 RMS(Cart)= 0.00001071 RMS(Int)= 0.01198147 Iteration 16 RMS(Cart)= 0.00000629 RMS(Int)= 0.01198314 Iteration 17 RMS(Cart)= 0.00000369 RMS(Int)= 0.01198413 Iteration 18 RMS(Cart)= 0.00000217 RMS(Int)= 0.01198471 Iteration 19 RMS(Cart)= 0.00000127 RMS(Int)= 0.01198505 Iteration 20 RMS(Cart)= 0.00000075 RMS(Int)= 0.01198525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065632 0.299426 1.983229 2 6 0 0.072183 -0.084810 1.258129 3 6 0 1.431176 -0.042800 1.856546 4 6 0 1.639979 0.383904 3.177057 5 6 0 2.896450 0.351786 3.762905 6 6 0 4.002974 -0.135588 3.063644 7 6 0 3.801297 -0.600412 1.760660 8 6 0 2.546950 -0.568096 1.180012 9 1 0 2.432850 -0.975912 0.184733 10 1 0 4.649530 -1.001303 1.220512 11 6 0 5.376830 -0.193045 3.648953 12 8 0 6.310436 -0.629451 3.001497 13 6 0 5.591941 0.301884 5.066341 14 1 0 4.981059 -0.263610 5.775054 15 1 0 6.642938 0.184142 5.321037 16 1 0 5.311577 1.354470 5.159665 17 1 0 3.005119 0.711886 4.778205 18 1 0 0.816719 0.782130 3.754604 19 6 0 -2.324379 0.334761 1.400432 20 6 0 -2.511557 0.020035 0.054432 21 6 0 -1.380443 -0.328963 -0.683685 22 6 0 -0.121137 -0.365909 -0.102748 23 1 0 0.724455 -0.606779 -0.733155 24 1 0 -1.482288 -0.565698 -1.737594 25 6 0 -3.873565 0.089645 -0.585538 26 1 0 -4.665878 -0.093357 0.142804 27 1 0 -4.051847 1.078327 -1.021156 28 1 0 -3.974435 -0.642719 -1.389021 29 1 0 -3.179172 0.613305 2.007869 30 1 0 -0.983822 0.541067 3.034828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402864 0.000000 3 C 2.523334 1.485507 0.000000 4 C 2.958495 2.521897 1.403362 0.000000 5 C 4.343740 3.800132 2.436582 1.386711 0.000000 6 C 5.200702 4.325920 2.842506 2.422081 1.396745 7 C 4.954416 3.797984 2.436719 2.765204 2.394664 8 C 3.801118 2.522725 1.406622 2.391044 2.763996 9 H 4.135269 2.742079 2.160789 3.381087 3.844610 10 H 5.910727 4.668349 3.417757 3.847630 3.371632 11 C 6.672516 5.819539 4.336297 3.810460 2.542068 12 O 7.503736 6.500136 5.046013 4.782350 3.632887 13 C 7.336815 6.717122 5.266265 4.381109 2.994512 14 H 7.159429 6.673204 5.291987 4.281551 2.961934 15 H 8.400970 7.730096 6.262320 5.446664 4.061040 16 H 7.202197 6.689152 5.283982 4.284082 2.964650 17 H 4.955101 4.650567 3.403371 2.129520 1.082734 18 H 2.629452 2.745597 2.158863 1.081620 2.123804 19 C 1.387568 2.437170 3.801945 4.344531 5.730500 20 C 2.426730 2.852296 4.335517 5.207537 6.565773 21 C 2.757972 2.437289 3.799983 4.953430 6.207045 22 C 2.384541 1.402988 2.520498 3.797482 4.956228 23 H 3.377034 2.159427 2.743006 4.136350 5.084385 24 H 3.842729 3.409104 4.656129 5.899499 7.090178 25 C 3.811438 4.358723 5.841369 6.681533 8.050514 26 H 4.062415 4.867570 6.333525 7.014150 8.395957 27 H 4.307029 4.853416 6.292983 7.106624 8.467227 28 H 4.552015 4.867626 6.333581 7.309219 8.645256 29 H 2.136862 3.408926 4.659257 4.964256 6.329433 30 H 1.082101 2.159520 2.749812 2.632350 3.952523 6 7 8 9 10 6 C 0.000000 7 C 1.398035 0.000000 8 C 2.419739 1.382600 0.000000 9 H 3.385197 2.120659 1.081625 0.000000 10 H 2.136500 1.082576 2.147126 2.446865 0.000000 11 C 1.494445 2.492770 3.774196 4.613103 2.660746 12 O 2.360539 2.799338 4.181554 4.805191 2.463492 13 C 2.593644 3.866273 5.013221 5.953378 4.168553 14 H 2.885271 4.197694 5.208840 6.184855 4.625793 15 H 3.488189 4.622416 5.872910 6.741824 4.710973 16 H 2.885484 4.201874 5.213162 6.202233 4.637337 17 H 2.157231 3.385499 3.846461 4.927082 4.277415 18 H 3.387012 3.846419 3.383095 4.294947 4.928762 19 C 6.559184 6.207111 4.959192 5.082029 7.103016 20 C 7.177652 6.568737 5.215489 5.045399 7.326939 21 C 6.562092 5.735760 4.353731 3.964076 6.359134 22 C 5.204554 4.348882 2.967329 2.641515 4.991393 23 H 5.038491 3.960570 2.642573 1.974181 4.402122 24 H 7.302396 6.336818 4.974655 4.380859 6.821974 25 C 8.683727 8.055081 6.691248 6.442018 8.780383 26 H 9.147791 8.635255 7.302470 7.153503 9.421392 27 H 9.112591 8.498737 7.148424 6.908354 9.223008 28 H 9.149998 8.389535 7.009562 6.606136 9.017262 29 H 7.297857 7.089511 5.905042 6.110992 8.032151 30 H 5.032577 5.081717 4.139679 4.700842 6.115987 11 12 13 14 15 11 C 0.000000 12 O 1.217074 0.000000 13 C 1.516646 2.376384 0.000000 14 H 2.163775 3.097370 1.093268 0.000000 15 H 2.131001 2.480476 1.087809 1.780015 0.000000 16 H 2.163634 3.096991 1.093276 1.762422 1.779953 17 H 2.778330 3.985096 2.634913 2.418603 3.715764 18 H 4.664412 5.721945 4.975342 4.745263 6.062683 19 C 8.040090 8.834769 8.723995 8.536088 9.788085 20 C 8.671369 9.323872 9.532332 9.431080 10.562615 21 C 8.028136 8.533492 9.059520 9.065776 10.034671 22 C 6.658287 7.146392 7.733349 7.784050 8.687503 23 H 6.404579 6.719473 7.625761 7.784165 8.503366 24 H 8.729333 9.120833 9.853474 9.914938 10.789153 25 C 10.177457 10.821173 11.026539 10.908083 12.062064 26 H 10.637622 11.355130 11.385090 11.172047 12.441078 27 H 10.598408 11.246117 11.430797 11.383438 12.466010 28 H 10.631535 11.182817 11.579271 11.474693 12.587184 29 H 8.749201 9.622078 9.294280 9.030505 10.374733 30 H 6.432260 7.387654 6.886575 6.613332 7.970045 16 17 18 19 20 16 H 0.000000 17 H 2.424494 0.000000 18 H 4.743998 2.416979 0.000000 19 C 8.572016 6.321007 3.950793 0.000000 20 C 9.436395 7.295643 5.034827 1.394921 0.000000 21 C 9.042224 7.081580 5.075476 2.382244 1.395004 22 C 7.756744 5.895661 4.132400 2.757673 2.426472 23 H 7.720978 6.108633 4.698676 3.838500 3.388947 24 H 9.869945 8.014030 6.104614 3.371520 2.147984 25 C 10.907518 8.744896 6.427684 2.530639 1.506476 26 H 11.261203 8.998864 6.623477 2.692124 2.159112 27 H 11.222856 9.141534 6.826313 3.066125 2.156238 28 H 11.537074 9.411897 7.172324 3.385144 2.159355 29 H 9.087131 6.777162 4.364255 1.085006 2.147928 30 H 6.693923 4.356627 1.954006 2.123889 3.389426 21 22 23 24 25 21 C 0.000000 22 C 1.387337 0.000000 23 H 2.123729 1.081877 0.000000 24 H 1.084960 2.136673 2.424933 0.000000 25 C 2.529925 3.810686 4.652804 2.734029 0.000000 26 H 3.395979 4.559522 5.485125 3.727498 1.091664 27 H 3.038215 4.287163 5.073025 3.133485 1.095006 28 H 2.706425 4.071735 4.744578 2.517585 1.091841 29 H 3.371611 3.842543 4.923426 4.277611 2.735354 30 H 3.839479 3.378048 4.293420 4.924369 4.654185 26 27 28 29 30 26 H 0.000000 27 H 1.762010 0.000000 28 H 1.768157 1.761623 0.000000 29 H 2.487597 3.186346 3.707952 0.000000 30 H 4.724810 5.113944 5.469511 2.424751 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2425996 0.2021454 0.1859837 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.6002625617 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.53D-06 NBF= 516 NBsUse= 511 1.00D-06 EigRej= 9.72D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000725 0.013330 -0.003012 Rot= 0.999996 -0.001550 -0.000558 -0.002330 Ang= -0.33 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) = -655.455515774 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0043 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 -0.000471270 -0.005119598 0.001737929 2 6 0.000504736 0.014359840 -0.004782376 3 6 -0.001062926 -0.014279068 0.005876349 4 6 0.000554383 0.005170329 -0.001817108 5 6 -0.000374836 0.000460144 0.000051945 6 6 0.000299133 -0.000022538 0.000134783 7 6 -0.000117431 -0.000127543 -0.000345002 8 6 0.000109542 0.001764635 -0.001141212 9 1 0.000555214 0.000525577 0.000065878 10 1 -0.000084811 -0.000005584 -0.000013644 11 6 0.000066541 -0.000068790 -0.000036821 12 8 -0.000145220 0.000102141 0.000113141 13 6 -0.000047873 0.000010632 -0.000014764 14 1 0.000054539 0.000048204 -0.000065007 15 1 -0.000007279 -0.000001960 0.000006542 16 1 0.000013213 -0.000095955 -0.000018616 17 1 -0.000073490 -0.000168831 -0.000043459 18 1 0.000749105 -0.000340113 0.000265382 19 6 0.000118754 -0.000129632 0.000521549 20 6 -0.000212754 0.000054935 -0.000156943 21 6 0.000303873 -0.000113548 -0.000147177 22 6 0.000259919 -0.001860679 0.000421764 23 1 -0.000588689 -0.000478351 -0.000006321 24 1 0.000056427 0.000016673 0.000097746 25 6 -0.000108221 -0.000019038 -0.000039553 26 1 0.000095887 0.000019282 -0.000111931 27 1 0.000012841 -0.000115948 0.000049396 28 1 0.000001845 0.000104117 0.000123453 29 1 0.000152977 0.000107434 -0.000104010 30 1 -0.000614129 0.000203233 -0.000621912 ------------------------------------------------------------------- Cartesian Forces: Max 0.014359840 RMS 0.002451536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003979051 RMS 0.000656417 Search for a local minimum. Step number 1 out of a maximum of 160 on scan point 31 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00002 0.00136 0.00419 0.01258 0.01555 Eigenvalues --- 0.01601 0.01755 0.01784 0.01800 0.02095 Eigenvalues --- 0.02128 0.02157 0.02170 0.02271 0.02336 Eigenvalues --- 0.02364 0.02498 0.02557 0.02623 0.02631 Eigenvalues --- 0.02714 0.03563 0.06477 0.06738 0.06847 Eigenvalues --- 0.07068 0.12302 0.12472 0.12971 0.13245 Eigenvalues --- 0.14376 0.14482 0.14890 0.15028 0.15713 Eigenvalues --- 0.15819 0.15931 0.15991 0.16079 0.16176 Eigenvalues --- 0.18472 0.19865 0.20196 0.20671 0.22170 Eigenvalues --- 0.22413 0.22876 0.22990 0.23442 0.25725 Eigenvalues --- 0.27952 0.29327 0.29904 0.30908 0.31916 Eigenvalues --- 0.33216 0.33595 0.34019 0.34197 0.34420 Eigenvalues --- 0.34542 0.34645 0.34863 0.35263 0.35341 Eigenvalues --- 0.35390 0.35588 0.35713 0.35921 0.36000 Eigenvalues --- 0.36396 0.40661 0.42235 0.42780 0.43670 Eigenvalues --- 0.45121 0.45592 0.45788 0.47316 0.48087 Eigenvalues --- 0.50257 0.50583 0.888111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29224187D-03 EMin= 2.41631284D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05955341 RMS(Int)= 0.00124008 Iteration 2 RMS(Cart)= 0.00380369 RMS(Int)= 0.00024542 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00024541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024541 Iteration 1 RMS(Cart)= 0.00003827 RMS(Int)= 0.00001587 Iteration 2 RMS(Cart)= 0.00002245 RMS(Int)= 0.00001769 Iteration 3 RMS(Cart)= 0.00001316 RMS(Int)= 0.00002014 Iteration 4 RMS(Cart)= 0.00000772 RMS(Int)= 0.00002190 Iteration 5 RMS(Cart)= 0.00000453 RMS(Int)= 0.00002301 Iteration 6 RMS(Cart)= 0.00000266 RMS(Int)= 0.00002369 Iteration 7 RMS(Cart)= 0.00000156 RMS(Int)= 0.00002410 Iteration 8 RMS(Cart)= 0.00000091 RMS(Int)= 0.00002434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65103 0.00014 0.00000 0.00013 0.00025 2.65127 R2 2.62212 -0.00027 0.00000 -0.00056 -0.00056 2.62157 R3 2.04488 -0.00061 0.00000 -0.00232 -0.00232 2.04256 R4 2.80720 0.00146 0.00000 0.00777 0.00777 2.81497 R5 2.65126 0.00015 0.00000 0.00001 0.00012 2.65139 R6 2.65197 0.00023 0.00000 0.00053 0.00064 2.65261 R7 2.65813 0.00022 0.00000 -0.00009 0.00002 2.65815 R8 2.62050 -0.00026 0.00000 -0.00065 -0.00065 2.61986 R9 2.04397 -0.00055 0.00000 -0.00220 -0.00220 2.04176 R10 2.63947 0.00017 0.00000 0.00001 -0.00010 2.63936 R11 2.04607 -0.00010 0.00000 -0.00023 -0.00023 2.04585 R12 2.64190 0.00014 0.00000 -0.00001 -0.00013 2.64178 R13 2.82409 -0.00007 0.00000 -0.00083 -0.00083 2.82326 R14 2.61274 -0.00022 0.00000 -0.00010 -0.00011 2.61263 R15 2.04577 -0.00006 0.00000 -0.00015 -0.00015 2.04562 R16 2.04398 -0.00032 0.00000 -0.00226 -0.00226 2.04171 R17 2.29994 -0.00021 0.00000 -0.00010 -0.00010 2.29983 R18 2.86605 -0.00010 0.00000 -0.00052 -0.00052 2.86553 R19 2.06598 -0.00010 0.00000 -0.00023 -0.00023 2.06575 R20 2.05566 -0.00001 0.00000 -0.00004 -0.00004 2.05562 R21 2.06599 -0.00010 0.00000 -0.00024 -0.00024 2.06576 R22 2.63602 0.00013 0.00000 -0.00018 -0.00029 2.63573 R23 2.05036 -0.00015 0.00000 -0.00037 -0.00037 2.05000 R24 2.63618 0.00008 0.00000 0.00002 -0.00009 2.63608 R25 2.84683 -0.00001 0.00000 -0.00089 -0.00089 2.84594 R26 2.62169 -0.00021 0.00000 -0.00028 -0.00028 2.62140 R27 2.05028 -0.00010 0.00000 -0.00026 -0.00026 2.05002 R28 2.04445 -0.00035 0.00000 -0.00237 -0.00237 2.04209 R29 2.06295 -0.00015 0.00000 -0.00036 -0.00036 2.06259 R30 2.06926 -0.00013 0.00000 -0.00047 -0.00047 2.06879 R31 2.06328 -0.00016 0.00000 -0.00031 -0.00031 2.06297 A1 2.12427 0.00004 0.00000 0.00238 0.00252 2.12680 A2 2.09687 0.00063 0.00000 0.00713 0.00696 2.10383 A3 2.06130 -0.00066 0.00000 -0.00872 -0.00890 2.05240 A4 2.12472 0.00094 0.00000 0.00238 0.00107 2.12579 A5 2.03138 -0.00010 0.00000 -0.00206 -0.00288 2.02850 A6 2.12054 -0.00055 0.00000 0.00915 0.00785 2.12839 A7 2.12207 0.00093 0.00000 0.00250 0.00119 2.12325 A8 2.11924 -0.00056 0.00000 0.00866 0.00736 2.12661 A9 2.03543 -0.00008 0.00000 -0.00175 -0.00258 2.03285 A10 2.12387 0.00003 0.00000 0.00213 0.00227 2.12614 A11 2.09571 0.00063 0.00000 0.00684 0.00667 2.10238 A12 2.06303 -0.00065 0.00000 -0.00828 -0.00846 2.05457 A13 2.11109 0.00009 0.00000 0.00084 0.00082 2.11191 A14 2.07076 -0.00008 0.00000 -0.00117 -0.00116 2.06961 A15 2.10133 -0.00001 0.00000 0.00033 0.00034 2.10167 A16 2.05820 -0.00007 0.00000 -0.00208 -0.00224 2.05596 A17 2.14794 0.00003 0.00000 0.00119 0.00126 2.14919 A18 2.07700 0.00004 0.00000 0.00096 0.00103 2.07803 A19 2.11124 0.00003 0.00000 0.00159 0.00154 2.11278 A20 2.06589 0.00006 0.00000 0.00014 0.00014 2.06603 A21 2.10594 -0.00008 0.00000 -0.00158 -0.00157 2.10436 A22 2.12514 0.00008 0.00000 0.00130 0.00148 2.12663 A23 2.09404 0.00039 0.00000 0.00799 0.00789 2.10193 A24 2.06387 -0.00046 0.00000 -0.00917 -0.00927 2.05459 A25 2.10671 0.00001 0.00000 0.00006 0.00006 2.10677 A26 2.07586 0.00002 0.00000 -0.00016 -0.00016 2.07570 A27 2.10061 -0.00003 0.00000 0.00010 0.00010 2.10072 A28 1.93669 -0.00000 0.00000 -0.00007 -0.00007 1.93662 A29 1.89708 0.00002 0.00000 0.00046 0.00046 1.89754 A30 1.93648 -0.00002 0.00000 -0.00021 -0.00021 1.93627 A31 1.90932 -0.00000 0.00000 -0.00007 -0.00007 1.90925 A32 1.87483 0.00001 0.00000 -0.00025 -0.00025 1.87458 A33 1.90921 0.00001 0.00000 0.00013 0.00013 1.90934 A34 2.11913 0.00010 0.00000 0.00085 0.00083 2.11996 A35 2.07839 -0.00007 0.00000 -0.00102 -0.00101 2.07738 A36 2.08567 -0.00003 0.00000 0.00017 0.00018 2.08585 A37 2.04677 -0.00010 0.00000 -0.00230 -0.00246 2.04431 A38 2.11859 0.00004 0.00000 0.00111 0.00118 2.11977 A39 2.11748 0.00007 0.00000 0.00136 0.00143 2.11891 A40 2.11894 0.00003 0.00000 0.00167 0.00163 2.12057 A41 2.08570 0.00004 0.00000 0.00036 0.00036 2.08606 A42 2.07848 -0.00007 0.00000 -0.00192 -0.00192 2.07656 A43 2.12459 0.00009 0.00000 0.00137 0.00156 2.12615 A44 2.09684 0.00037 0.00000 0.00799 0.00787 2.10472 A45 2.06167 -0.00046 0.00000 -0.00924 -0.00936 2.05231 A46 1.94444 0.00002 0.00000 0.00027 0.00027 1.94471 A47 1.93684 0.00001 0.00000 0.00016 0.00016 1.93699 A48 1.94459 0.00001 0.00000 -0.00015 -0.00015 1.94444 A49 1.87403 -0.00001 0.00000 0.00029 0.00029 1.87432 A50 1.88755 -0.00002 0.00000 -0.00017 -0.00017 1.88738 A51 1.87322 -0.00001 0.00000 -0.00041 -0.00041 1.87280 D1 3.07464 0.00135 0.00000 0.04768 0.04739 3.12203 D2 0.05397 -0.00125 0.00000 -0.04018 -0.04007 0.01390 D3 -0.10900 0.00169 0.00000 0.07014 0.06996 -0.03904 D4 -3.12966 -0.00092 0.00000 -0.01773 -0.01750 3.13603 D5 -0.02751 0.00056 0.00000 0.01909 0.01903 -0.00848 D6 3.11373 0.00049 0.00000 0.01794 0.01790 3.13163 D7 -3.12788 0.00021 0.00000 -0.00328 -0.00327 -3.13115 D8 0.01335 0.00013 0.00000 -0.00443 -0.00439 0.00896 D9 -0.00000 -0.00398 0.00000 0.00000 -0.00000 -0.00000 D10 3.01569 -0.00106 0.00000 0.09138 0.09153 3.10722 D11 3.01451 -0.00120 0.00000 0.09154 0.09169 3.10620 D12 -0.25298 0.00172 0.00000 0.18292 0.18322 -0.06976 D13 -0.05312 0.00122 0.00000 0.03876 0.03868 -0.01445 D14 3.07393 0.00133 0.00000 0.04798 0.04796 3.12189 D15 -3.07410 -0.00149 0.00000 -0.04837 -0.04842 -3.12251 D16 0.05296 -0.00138 0.00000 -0.03915 -0.03913 0.01383 D17 3.07613 0.00146 0.00000 0.04818 0.04791 3.12404 D18 -0.10275 0.00178 0.00000 0.07009 0.06993 -0.03282 D19 0.05468 -0.00129 0.00000 -0.03973 -0.03962 0.01506 D20 -3.12420 -0.00097 0.00000 -0.01782 -0.01760 3.14139 D21 -3.07745 -0.00157 0.00000 -0.04714 -0.04717 -3.12462 D22 0.04628 -0.00146 0.00000 -0.03859 -0.03857 0.00771 D23 -0.05579 0.00129 0.00000 0.04016 0.04008 -0.01571 D24 3.06794 0.00139 0.00000 0.04871 0.04868 3.11662 D25 -0.02314 0.00054 0.00000 0.01711 0.01705 -0.00609 D26 3.11996 0.00049 0.00000 0.01651 0.01647 3.13642 D27 -3.12812 0.00021 0.00000 -0.00471 -0.00470 -3.13282 D28 0.01498 0.00015 0.00000 -0.00532 -0.00528 0.00969 D29 -0.00986 0.00026 0.00000 0.00688 0.00690 -0.00296 D30 -3.14052 -0.00001 0.00000 -0.00093 -0.00091 -3.14143 D31 3.13021 0.00031 0.00000 0.00749 0.00749 3.13770 D32 -0.00046 0.00005 0.00000 -0.00031 -0.00031 -0.00077 D33 0.00881 -0.00025 0.00000 -0.00651 -0.00648 0.00233 D34 -3.11685 -0.00048 0.00000 -0.01751 -0.01751 -3.13435 D35 3.13993 -0.00000 0.00000 0.00098 0.00100 3.14092 D36 0.01427 -0.00023 0.00000 -0.01002 -0.01003 0.00424 D37 3.13848 0.00015 0.00000 0.00409 0.00409 -3.14061 D38 -0.00305 0.00014 0.00000 0.00404 0.00404 0.00099 D39 0.00793 -0.00011 0.00000 -0.00378 -0.00378 0.00415 D40 -3.13360 -0.00013 0.00000 -0.00384 -0.00384 -3.13744 D41 0.02524 -0.00054 0.00000 -0.01784 -0.01787 0.00738 D42 -3.09878 -0.00065 0.00000 -0.02641 -0.02642 -3.12520 D43 -3.13265 -0.00031 0.00000 -0.00657 -0.00659 -3.13924 D44 0.02651 -0.00042 0.00000 -0.01514 -0.01513 0.01138 D45 1.04095 0.00000 0.00000 -0.00019 -0.00019 1.04077 D46 3.14123 0.00001 0.00000 -0.00002 -0.00002 3.14121 D47 -1.04193 0.00001 0.00000 0.00031 0.00031 -1.04163 D48 -2.10058 -0.00001 0.00000 -0.00024 -0.00024 -2.10082 D49 -0.00030 -0.00001 0.00000 -0.00008 -0.00008 -0.00037 D50 2.09972 0.00000 0.00000 0.00025 0.00025 2.09997 D51 -0.00260 0.00022 0.00000 0.00528 0.00530 0.00269 D52 -3.11640 -0.00001 0.00000 -0.00145 -0.00142 -3.11782 D53 3.13935 0.00029 0.00000 0.00643 0.00643 -3.13741 D54 0.02555 0.00007 0.00000 -0.00029 -0.00029 0.02526 D55 0.00346 -0.00025 0.00000 -0.00673 -0.00670 -0.00324 D56 -3.12524 -0.00045 0.00000 -0.01675 -0.01675 3.14120 D57 3.11728 -0.00003 0.00000 -0.00001 0.00001 3.11729 D58 -0.01142 -0.00023 0.00000 -0.01003 -0.01004 -0.02146 D59 -0.49686 0.00011 0.00000 0.00527 0.00527 -0.49159 D60 1.59036 0.00012 0.00000 0.00592 0.00592 1.59629 D61 -2.60653 0.00012 0.00000 0.00540 0.00540 -2.60112 D62 2.67365 -0.00012 0.00000 -0.00167 -0.00167 2.67198 D63 -1.52231 -0.00011 0.00000 -0.00102 -0.00102 -1.52333 D64 0.56399 -0.00011 0.00000 -0.00154 -0.00154 0.56245 D65 0.02576 -0.00049 0.00000 -0.01614 -0.01617 0.00959 D66 -3.10158 -0.00061 0.00000 -0.02532 -0.02532 -3.12690 D67 -3.12868 -0.00029 0.00000 -0.00615 -0.00616 -3.13484 D68 0.02717 -0.00041 0.00000 -0.01532 -0.01531 0.01186 Item Value Threshold Converged? Maximum Force 0.002559 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.235181 0.001800 NO RMS Displacement 0.059585 0.001200 NO Predicted change in Energy=-7.044039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060543 0.361886 1.962332 2 6 0 0.073773 -0.053123 1.248549 3 6 0 1.429466 -0.062874 1.865777 4 6 0 1.637420 0.343330 3.193230 5 6 0 2.894349 0.316249 3.777539 6 6 0 4.010124 -0.126828 3.063764 7 6 0 3.815959 -0.544633 1.743896 8 6 0 2.561020 -0.517070 1.164420 9 1 0 2.469842 -0.866770 0.146227 10 1 0 4.673216 -0.896306 1.184222 11 6 0 5.385225 -0.176139 3.645757 12 8 0 6.326947 -0.569566 2.982800 13 6 0 5.591462 0.272629 5.079443 14 1 0 4.993289 -0.330175 5.767764 15 1 0 6.644871 0.168225 5.329862 16 1 0 5.288844 1.314922 5.209934 17 1 0 2.995651 0.646019 4.803718 18 1 0 0.812887 0.703738 3.791253 19 6 0 -2.320086 0.393133 1.381728 20 6 0 -2.518257 0.021380 0.052103 21 6 0 -1.395634 -0.386598 -0.668433 22 6 0 -0.135180 -0.417983 -0.090023 23 1 0 0.692423 -0.731231 -0.710265 24 1 0 -1.505452 -0.684531 -1.705746 25 6 0 -3.880593 0.084179 -0.586761 26 1 0 -4.673609 -0.047428 0.151560 27 1 0 -4.042063 1.052494 -1.071310 28 1 0 -3.997655 -0.685430 -1.352110 29 1 0 -3.167211 0.713141 1.979047 30 1 0 -0.980179 0.653676 2.999970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402994 0.000000 3 C 2.527822 1.489620 0.000000 4 C 2.965545 2.526648 1.403701 0.000000 5 C 4.351807 3.806294 2.438124 1.386369 0.000000 6 C 5.211876 4.335354 2.845885 2.422299 1.396691 7 C 4.964852 3.806692 2.437683 2.763164 2.392945 8 C 3.811160 2.531545 1.406631 2.389433 2.762954 9 H 4.155894 2.760124 2.164598 3.382528 3.842677 10 H 5.921527 4.676534 3.417754 3.845629 3.370452 11 C 6.683660 5.828659 4.339262 3.810600 2.542494 12 O 7.515581 6.509725 5.048742 4.782188 3.633044 13 C 7.346667 6.725084 5.269006 4.381466 2.995209 14 H 7.183950 6.685933 5.291294 4.282953 2.963851 15 H 8.411371 7.738569 6.265281 5.447056 4.061778 16 H 7.195131 6.690373 5.289282 4.282988 2.963564 17 H 4.960535 4.654611 3.403963 2.128399 1.082615 18 H 2.640369 2.753992 2.162249 1.080454 2.117267 19 C 1.387273 2.438738 3.808068 4.352686 5.739003 20 C 2.426902 2.855811 4.345231 5.219194 6.577395 21 C 2.755619 2.438274 3.808964 4.964338 6.218087 22 C 2.382573 1.403053 2.529698 3.808078 4.967411 23 H 3.377953 2.163217 2.761508 4.157520 5.107452 24 H 3.840277 3.408883 4.664330 5.910508 7.101142 25 C 3.811520 4.361677 5.850922 6.693576 8.062308 26 H 4.062103 4.872479 6.339266 7.016661 8.399641 27 H 4.309221 4.852240 6.309370 7.137628 8.495128 28 H 4.550717 4.872347 6.340033 7.312492 8.649646 29 H 2.135816 3.409511 4.663096 4.969455 6.335188 30 H 1.080875 2.162835 2.757939 2.643008 3.966162 6 7 8 9 10 6 C 0.000000 7 C 1.397967 0.000000 8 C 2.420681 1.382543 0.000000 9 H 3.381125 2.113847 1.080427 0.000000 10 H 2.136460 1.082496 2.146062 2.435809 0.000000 11 C 1.494005 2.493083 3.774838 4.606859 2.661720 12 O 2.360136 2.800101 4.182280 4.797055 2.465049 13 C 2.592905 3.866032 5.013443 5.948056 4.169212 14 H 2.884369 4.198049 5.209764 6.185257 4.629450 15 H 3.487714 4.622777 5.873532 6.735886 4.712428 16 H 2.884409 4.200090 5.211852 6.192551 4.634100 17 H 2.157288 3.384238 3.845279 4.925163 4.277118 18 H 3.382515 3.842986 3.383281 4.300955 4.925331 19 C 6.570477 6.217847 4.969998 5.104628 7.113925 20 C 7.191094 6.580641 5.227450 5.067426 7.337652 21 C 6.574115 5.744999 4.362509 3.979465 6.365773 22 C 5.216770 4.357843 2.975389 2.653933 4.997315 23 H 5.061199 3.976707 2.655553 1.977667 4.411693 24 H 7.313059 6.343266 4.980170 4.389303 6.824420 25 C 8.696796 8.066243 6.702426 6.462940 8.790072 26 H 9.159391 8.651908 7.320266 7.190288 9.441934 27 H 9.128381 8.498512 7.145818 6.897164 9.210935 28 H 9.161687 8.405810 7.026912 6.641266 9.036673 29 H 7.307277 7.099433 5.915206 6.134470 8.043280 30 H 5.051374 5.100648 4.156919 4.728451 6.136795 11 12 13 14 15 11 C 0.000000 12 O 1.217020 0.000000 13 C 1.516371 2.376162 0.000000 14 H 2.163390 3.097092 1.093146 0.000000 15 H 2.131080 2.480748 1.087787 1.779855 0.000000 16 H 2.163146 3.096624 1.093151 1.762064 1.779917 17 H 2.779727 3.986342 2.636983 2.423406 3.717785 18 H 4.658501 5.716621 4.967904 4.738284 6.055257 19 C 8.051194 8.846547 8.733854 8.558384 9.798408 20 C 8.684377 9.336801 9.544885 9.445407 10.575407 21 C 8.039688 8.544193 9.071503 9.068966 10.046745 22 C 6.670039 7.157115 7.745628 7.786050 8.699878 23 H 6.426931 6.738896 7.650427 7.786087 8.527824 24 H 8.739479 9.129192 9.865147 9.910225 10.800683 25 C 10.190062 10.833421 11.039076 10.922338 12.074721 26 H 10.649231 11.371050 11.391143 11.183497 12.448667 27 H 10.612917 11.250922 11.456210 11.415879 12.488694 28 H 10.643143 11.198316 11.585936 11.474140 12.595271 29 H 8.758591 9.632855 9.301658 9.057408 10.382767 30 H 6.451667 7.408826 6.903323 6.656649 7.987832 16 17 18 19 20 16 H 0.000000 17 H 2.423051 0.000000 18 H 4.735018 2.406840 0.000000 19 C 8.567419 6.327008 3.964569 0.000000 20 C 9.446021 7.305560 5.054046 1.394767 0.000000 21 C 9.062705 7.091834 5.094624 2.380283 1.394955 22 C 7.778981 5.906175 4.149866 2.756406 2.427406 23 H 7.769336 6.132347 4.726236 3.836123 3.384686 24 H 9.898833 8.025174 6.125274 3.370086 2.148050 25 C 10.917645 8.755322 6.448225 2.530925 1.506004 26 H 11.255826 8.996721 6.626707 2.691928 2.158742 27 H 11.251165 9.176632 6.880165 3.068771 2.155744 28 H 11.545601 9.411339 7.178111 3.383992 2.158706 29 H 9.072246 6.779686 4.373254 1.084812 2.147741 30 H 6.679958 4.365867 1.960541 2.117059 3.384583 21 22 23 24 25 21 C 0.000000 22 C 1.387187 0.000000 23 H 2.116721 1.080625 0.000000 24 H 1.084824 2.135241 2.413259 0.000000 25 C 2.530478 3.811435 4.646786 2.735751 0.000000 26 H 3.395960 4.559936 5.477648 3.727292 1.091473 27 H 3.039223 4.288235 5.072217 3.139133 1.094757 28 H 2.706885 4.072236 4.734015 2.517168 1.091677 29 H 3.370024 3.841056 4.920913 4.276989 2.736399 30 H 3.835616 3.377948 4.299000 4.920413 4.647727 26 27 28 29 30 26 H 0.000000 27 H 1.761842 0.000000 28 H 1.767762 1.761022 0.000000 29 H 2.487450 3.191427 3.707053 0.000000 30 H 4.716609 5.109746 5.462505 2.414317 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2447145 0.2016132 0.1854329 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.0046074848 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 1.01D-06 NBF= 516 NBsUse= 511 1.00D-06 EigRej= 6.38D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000312 0.012914 -0.001176 Rot= 0.999998 -0.001297 -0.000247 -0.001371 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456289630 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0043 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 -0.000081623 -0.001725442 0.000825837 2 6 0.000599234 0.004190229 -0.001146021 3 6 -0.000828758 -0.003966027 0.001493925 4 6 -0.000033388 0.001745560 -0.000656630 5 6 0.000140194 0.000019039 0.000033514 6 6 -0.000124073 -0.000043209 -0.000098031 7 6 0.000115356 0.000035514 0.000111147 8 6 -0.000211474 0.000168291 -0.000389973 9 1 -0.000543355 0.000236205 -0.000592135 10 1 -0.000030735 -0.000018340 -0.000034243 11 6 0.000125865 -0.000040468 -0.000014425 12 8 -0.000052427 0.000026808 0.000036889 13 6 -0.000027573 0.000029181 0.000055121 14 1 0.000000255 -0.000003666 -0.000016150 15 1 0.000009107 0.000002493 -0.000013414 16 1 0.000015999 -0.000005506 0.000003195 17 1 -0.000006682 0.000013378 -0.000013907 18 1 -0.000468181 -0.000184449 -0.000002449 19 6 -0.000087819 -0.000038693 -0.000078639 20 6 0.000159286 -0.000013921 0.000038496 21 6 -0.000160130 0.000014117 -0.000063871 22 6 0.000426328 -0.000316615 0.000155282 23 1 0.000725086 -0.000375779 0.000226266 24 1 -0.000007589 0.000004703 0.000008060 25 6 -0.000081283 -0.000065775 -0.000095199 26 1 0.000014316 0.000027307 -0.000003238 27 1 -0.000015400 0.000032501 0.000014456 28 1 0.000003506 0.000010288 0.000008396 29 1 0.000022449 -0.000020679 0.000013906 30 1 0.000403510 0.000262955 0.000193833 ------------------------------------------------------------------- Cartesian Forces: Max 0.004190229 RMS 0.000728007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001774472 RMS 0.000369260 Search for a local minimum. Step number 2 out of a maximum of 160 on scan point 31 out of 31 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= -7.74D-04 DEPred=-7.04D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.0492D+00 8.9821D-01 Trust test= 1.10D+00 RLast= 2.99D-01 DXMaxT set to 1.22D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00136 0.00419 0.00993 0.01554 Eigenvalues --- 0.01600 0.01759 0.01780 0.01803 0.02092 Eigenvalues --- 0.02126 0.02155 0.02166 0.02269 0.02331 Eigenvalues --- 0.02359 0.02496 0.02554 0.02621 0.02629 Eigenvalues --- 0.02712 0.03562 0.06476 0.06736 0.06846 Eigenvalues --- 0.07070 0.12465 0.12703 0.12973 0.13293 Eigenvalues --- 0.14380 0.14489 0.14897 0.15058 0.15723 Eigenvalues --- 0.15828 0.15936 0.15994 0.16080 0.16177 Eigenvalues --- 0.18550 0.19951 0.20202 0.20674 0.22181 Eigenvalues --- 0.22428 0.22883 0.23008 0.23466 0.25727 Eigenvalues --- 0.27953 0.29327 0.29902 0.30906 0.31927 Eigenvalues --- 0.33401 0.33707 0.34020 0.34197 0.34421 Eigenvalues --- 0.34552 0.34645 0.34865 0.35265 0.35341 Eigenvalues --- 0.35391 0.35589 0.35713 0.35921 0.36061 Eigenvalues --- 0.36644 0.40602 0.42256 0.42782 0.43692 Eigenvalues --- 0.45512 0.45583 0.45941 0.47679 0.48110 Eigenvalues --- 0.50412 0.50808 0.888101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04739503D-04 EMin= 2.41617192D-05 Quartic linear search produced a step of 0.28296. Iteration 1 RMS(Cart)= 0.02304078 RMS(Int)= 0.00021512 Iteration 2 RMS(Cart)= 0.00055688 RMS(Int)= 0.00010295 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010295 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000154 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65127 -0.00048 0.00007 -0.00101 -0.00089 2.65039 R2 2.62157 0.00012 -0.00016 0.00046 0.00031 2.62187 R3 2.04256 0.00029 -0.00066 0.00116 0.00051 2.04307 R4 2.81497 -0.00177 0.00220 -0.00477 -0.00257 2.81241 R5 2.65139 -0.00060 0.00003 -0.00065 -0.00056 2.65083 R6 2.65261 -0.00050 0.00018 -0.00106 -0.00083 2.65178 R7 2.65815 -0.00054 0.00000 -0.00053 -0.00048 2.65766 R8 2.61986 0.00013 -0.00018 0.00038 0.00020 2.62006 R9 2.04176 0.00029 -0.00062 0.00119 0.00056 2.04233 R10 2.63936 0.00031 -0.00003 0.00052 0.00044 2.63980 R11 2.04585 -0.00001 -0.00006 -0.00002 -0.00008 2.04576 R12 2.64178 0.00024 -0.00004 0.00040 0.00032 2.64209 R13 2.82326 0.00009 -0.00024 0.00061 0.00038 2.82364 R14 2.61263 0.00004 -0.00003 -0.00007 -0.00010 2.61252 R15 2.04562 -0.00000 -0.00004 0.00010 0.00005 2.04567 R16 2.04171 0.00053 -0.00064 0.00127 0.00063 2.04234 R17 2.29983 -0.00007 -0.00003 -0.00006 -0.00009 2.29975 R18 2.86553 0.00003 -0.00015 0.00015 0.00000 2.86553 R19 2.06575 -0.00001 -0.00007 0.00001 -0.00005 2.06569 R20 2.05562 0.00001 -0.00001 0.00000 -0.00001 2.05561 R21 2.06576 -0.00001 -0.00007 0.00007 0.00001 2.06576 R22 2.63573 0.00034 -0.00008 0.00039 0.00026 2.63599 R23 2.05000 -0.00002 -0.00010 0.00006 -0.00004 2.04995 R24 2.63608 0.00022 -0.00003 0.00052 0.00045 2.63653 R25 2.84594 0.00010 -0.00025 0.00074 0.00049 2.84642 R26 2.62140 0.00009 -0.00008 0.00016 0.00008 2.62148 R27 2.05002 -0.00001 -0.00007 0.00002 -0.00005 2.04997 R28 2.04209 0.00053 -0.00067 0.00138 0.00071 2.04279 R29 2.06259 -0.00002 -0.00010 0.00009 -0.00001 2.06258 R30 2.06879 0.00002 -0.00013 0.00013 0.00000 2.06879 R31 2.06297 -0.00001 -0.00009 0.00001 -0.00008 2.06289 A1 2.12680 -0.00059 0.00071 -0.00245 -0.00168 2.12512 A2 2.10383 -0.00006 0.00197 -0.00312 -0.00125 2.10258 A3 2.05240 0.00065 -0.00252 0.00569 0.00307 2.05548 A4 2.12579 0.00042 0.00030 0.00032 0.00005 2.12584 A5 2.02850 0.00107 -0.00082 0.00419 0.00303 2.03153 A6 2.12839 -0.00147 0.00222 -0.00422 -0.00257 2.12581 A7 2.12325 0.00040 0.00034 -0.00070 -0.00091 2.12234 A8 2.12661 -0.00141 0.00208 -0.00313 -0.00159 2.12501 A9 2.03285 0.00103 -0.00073 0.00404 0.00298 2.03583 A10 2.12614 -0.00055 0.00064 -0.00247 -0.00177 2.12437 A11 2.10238 -0.00005 0.00189 -0.00306 -0.00127 2.10111 A12 2.05457 0.00060 -0.00239 0.00561 0.00313 2.05770 A13 2.11191 -0.00010 0.00023 -0.00051 -0.00028 2.11162 A14 2.06961 0.00004 -0.00033 0.00062 0.00029 2.06990 A15 2.10167 0.00006 0.00010 -0.00010 -0.00001 2.10166 A16 2.05596 0.00020 -0.00063 0.00185 0.00115 2.05711 A17 2.14919 -0.00012 0.00036 -0.00082 -0.00044 2.14876 A18 2.07803 -0.00008 0.00029 -0.00103 -0.00071 2.07732 A19 2.11278 -0.00018 0.00043 -0.00096 -0.00054 2.11224 A20 2.06603 0.00014 0.00004 -0.00008 -0.00004 2.06599 A21 2.10436 0.00004 -0.00045 0.00104 0.00060 2.10496 A22 2.12663 -0.00040 0.00042 -0.00191 -0.00142 2.12521 A23 2.10193 -0.00038 0.00223 -0.00419 -0.00201 2.09992 A24 2.05459 0.00078 -0.00262 0.00614 0.00346 2.05805 A25 2.10677 -0.00000 0.00002 -0.00001 0.00001 2.10677 A26 2.07570 0.00001 -0.00005 0.00015 0.00011 2.07581 A27 2.10072 -0.00000 0.00003 -0.00015 -0.00012 2.10060 A28 1.93662 -0.00002 -0.00002 0.00014 0.00012 1.93673 A29 1.89754 -0.00002 0.00013 -0.00020 -0.00007 1.89747 A30 1.93627 0.00002 -0.00006 0.00002 -0.00004 1.93623 A31 1.90925 0.00002 -0.00002 0.00011 0.00009 1.90934 A32 1.87458 0.00001 -0.00007 0.00011 0.00004 1.87462 A33 1.90934 -0.00000 0.00004 -0.00018 -0.00014 1.90920 A34 2.11996 -0.00009 0.00023 -0.00056 -0.00033 2.11963 A35 2.07738 0.00002 -0.00029 0.00057 0.00029 2.07767 A36 2.08585 0.00007 0.00005 -0.00001 0.00004 2.08588 A37 2.04431 0.00021 -0.00070 0.00185 0.00108 2.04539 A38 2.11977 -0.00008 0.00033 -0.00101 -0.00064 2.11913 A39 2.11891 -0.00013 0.00040 -0.00084 -0.00041 2.11850 A40 2.12057 -0.00020 0.00046 -0.00086 -0.00042 2.12015 A41 2.08606 0.00009 0.00010 -0.00022 -0.00012 2.08594 A42 2.07656 0.00011 -0.00054 0.00108 0.00054 2.07710 A43 2.12615 -0.00041 0.00044 -0.00213 -0.00160 2.12454 A44 2.10472 -0.00039 0.00223 -0.00417 -0.00200 2.10272 A45 2.05231 0.00079 -0.00265 0.00631 0.00361 2.05592 A46 1.94471 -0.00001 0.00008 -0.00010 -0.00003 1.94468 A47 1.93699 -0.00000 0.00004 -0.00016 -0.00011 1.93688 A48 1.94444 0.00001 -0.00004 0.00018 0.00014 1.94458 A49 1.87432 -0.00002 0.00008 -0.00035 -0.00027 1.87405 A50 1.88738 0.00001 -0.00005 0.00025 0.00020 1.88758 A51 1.87280 0.00001 -0.00012 0.00018 0.00007 1.87287 D1 3.12203 0.00039 0.01341 0.00618 0.01956 3.14158 D2 0.01390 -0.00036 -0.01134 -0.00354 -0.01487 -0.00097 D3 -0.03904 0.00058 0.01980 0.01346 0.03324 -0.00580 D4 3.13603 -0.00017 -0.00495 0.00374 -0.00119 3.13484 D5 -0.00848 0.00016 0.00538 0.00095 0.00633 -0.00215 D6 3.13163 0.00014 0.00507 0.00034 0.00540 3.13704 D7 -3.13115 -0.00001 -0.00092 -0.00603 -0.00696 -3.13811 D8 0.00896 -0.00004 -0.00124 -0.00664 -0.00788 0.00108 D9 -0.00000 -0.00119 -0.00000 0.00000 0.00000 -0.00000 D10 3.10722 -0.00037 0.02590 0.00747 0.03338 3.14060 D11 3.10620 -0.00034 0.02595 0.01044 0.03640 -3.14058 D12 -0.06976 0.00047 0.05184 0.01791 0.06978 0.00002 D13 -0.01445 0.00035 0.01094 0.00437 0.01531 0.00087 D14 3.12189 0.00046 0.01357 0.00939 0.02296 -3.13833 D15 -3.12251 -0.00043 -0.01370 -0.00546 -0.01917 3.14150 D16 0.01383 -0.00033 -0.01107 -0.00044 -0.01152 0.00230 D17 3.12404 0.00039 0.01356 0.00483 0.01834 -3.14081 D18 -0.03282 0.00056 0.01979 0.01154 0.03129 -0.00153 D19 0.01506 -0.00035 -0.01121 -0.00213 -0.01333 0.00173 D20 3.14139 -0.00017 -0.00498 0.00458 -0.00038 3.14100 D21 -3.12462 -0.00043 -0.01335 -0.00422 -0.01759 3.14097 D22 0.00771 -0.00031 -0.01091 0.00110 -0.00983 -0.00212 D23 -0.01571 0.00034 0.01134 0.00281 0.01415 -0.00156 D24 3.11662 0.00046 0.01378 0.00813 0.02191 3.13853 D25 -0.00609 0.00015 0.00482 0.00029 0.00510 -0.00099 D26 3.13642 0.00012 0.00466 -0.00000 0.00465 3.14107 D27 -3.13282 -0.00001 -0.00133 -0.00617 -0.00750 -3.14032 D28 0.00969 -0.00004 -0.00149 -0.00646 -0.00796 0.00174 D29 -0.00296 0.00007 0.00195 0.00100 0.00296 -0.00001 D30 -3.14143 -0.00001 -0.00026 0.00021 -0.00005 -3.14148 D31 3.13770 0.00010 0.00212 0.00130 0.00342 3.14111 D32 -0.00077 0.00002 -0.00009 0.00051 0.00041 -0.00036 D33 0.00233 -0.00007 -0.00183 -0.00033 -0.00216 0.00017 D34 -3.13435 -0.00015 -0.00495 -0.00170 -0.00665 -3.14101 D35 3.14092 0.00001 0.00028 0.00044 0.00072 -3.14154 D36 0.00424 -0.00007 -0.00284 -0.00093 -0.00377 0.00047 D37 -3.14061 0.00004 0.00116 -0.00130 -0.00014 -3.14075 D38 0.00099 0.00004 0.00114 -0.00143 -0.00029 0.00070 D39 0.00415 -0.00004 -0.00107 -0.00211 -0.00318 0.00096 D40 -3.13744 -0.00005 -0.00109 -0.00224 -0.00333 -3.14077 D41 0.00738 -0.00015 -0.00506 -0.00167 -0.00673 0.00065 D42 -3.12520 -0.00026 -0.00748 -0.00680 -0.01428 -3.13948 D43 -3.13924 -0.00007 -0.00186 -0.00027 -0.00213 -3.14137 D44 0.01138 -0.00017 -0.00428 -0.00540 -0.00969 0.00169 D45 1.04077 0.00001 -0.00005 -0.00084 -0.00089 1.03987 D46 3.14121 0.00000 -0.00001 -0.00074 -0.00075 3.14046 D47 -1.04163 -0.00001 0.00009 -0.00108 -0.00099 -1.04262 D48 -2.10082 0.00000 -0.00007 -0.00097 -0.00104 -2.10185 D49 -0.00037 -0.00000 -0.00002 -0.00087 -0.00089 -0.00127 D50 2.09997 -0.00001 0.00007 -0.00120 -0.00113 2.09884 D51 0.00269 0.00007 0.00150 0.00101 0.00251 0.00520 D52 -3.11782 0.00001 -0.00040 0.00095 0.00055 -3.11727 D53 -3.13741 0.00010 0.00182 0.00162 0.00344 -3.13397 D54 0.02526 0.00003 -0.00008 0.00156 0.00148 0.02674 D55 -0.00324 -0.00007 -0.00190 -0.00018 -0.00207 -0.00531 D56 3.14120 -0.00015 -0.00474 -0.00227 -0.00700 3.13420 D57 3.11729 -0.00001 0.00000 -0.00012 -0.00011 3.11718 D58 -0.02146 -0.00009 -0.00284 -0.00221 -0.00505 -0.02650 D59 -0.49159 0.00005 0.00149 0.00047 0.00196 -0.48963 D60 1.59629 0.00002 0.00168 -0.00015 0.00153 1.59781 D61 -2.60112 0.00003 0.00153 0.00010 0.00163 -2.59950 D62 2.67198 -0.00002 -0.00047 0.00037 -0.00010 2.67188 D63 -1.52333 -0.00005 -0.00029 -0.00024 -0.00053 -1.52386 D64 0.56245 -0.00003 -0.00044 0.00000 -0.00043 0.56201 D65 0.00959 -0.00015 -0.00457 -0.00266 -0.00723 0.00236 D66 -3.12690 -0.00025 -0.00717 -0.00750 -0.01467 -3.14157 D67 -3.13484 -0.00007 -0.00174 -0.00058 -0.00232 -3.13716 D68 0.01186 -0.00017 -0.00433 -0.00542 -0.00976 0.00210 Item Value Threshold Converged? Maximum Force 0.001774 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.091315 0.001800 NO RMS Displacement 0.023033 0.001200 NO Predicted change in Energy=-8.720052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056691 0.387000 1.957784 2 6 0 0.075269 -0.038696 1.247486 3 6 0 1.426610 -0.068548 1.870310 4 6 0 1.632185 0.328682 3.200383 5 6 0 2.890165 0.302712 3.782731 6 6 0 4.007817 -0.124251 3.061652 7 6 0 3.816343 -0.523855 1.735592 8 6 0 2.560824 -0.496716 1.157485 9 1 0 2.469910 -0.818448 0.129738 10 1 0 4.676769 -0.856788 1.169305 11 6 0 5.384128 -0.171509 3.641467 12 8 0 6.327574 -0.550573 2.972703 13 6 0 5.589373 0.261306 5.080192 14 1 0 4.995452 -0.352978 5.761968 15 1 0 6.643664 0.160047 5.328156 16 1 0 5.281052 1.300263 5.223347 17 1 0 2.991072 0.620783 4.812589 18 1 0 0.802610 0.669089 3.803670 19 6 0 -2.316090 0.414493 1.376291 20 6 0 -2.515344 0.021101 0.052923 21 6 0 -1.395478 -0.407611 -0.660285 22 6 0 -0.135176 -0.435945 -0.081285 23 1 0 0.690899 -0.778797 -0.688419 24 1 0 -1.508542 -0.728655 -1.690301 25 6 0 -3.877507 0.080495 -0.587243 26 1 0 -4.671294 -0.032277 0.153356 27 1 0 -4.032953 1.040767 -1.089447 28 1 0 -3.999438 -0.702272 -1.338294 29 1 0 -3.162097 0.747788 1.967860 30 1 0 -0.970798 0.701709 2.988537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402524 0.000000 3 C 2.526254 1.488262 0.000000 4 C 2.962686 2.524433 1.403263 0.000000 5 C 4.349162 3.803638 2.436633 1.386476 0.000000 6 C 5.208565 4.331680 2.843419 2.422400 1.396924 7 C 4.962407 3.803848 2.436448 2.764594 2.394117 8 C 3.808917 2.529005 1.406375 2.391043 2.763958 9 H 4.151117 2.755300 2.163427 3.383276 3.844213 10 H 5.919566 4.674311 3.417054 3.847090 3.371407 11 C 6.680634 5.825184 4.336997 3.810750 2.542576 12 O 7.512421 6.506128 5.046490 4.782426 3.633183 13 C 7.344072 6.721977 5.266948 4.381501 2.995136 14 H 7.186642 6.684873 5.287962 4.282282 2.963030 15 H 8.408709 7.735320 6.263115 5.447089 4.061705 16 H 7.187832 6.685840 5.288972 4.283758 2.964258 17 H 4.958724 4.652610 3.402899 2.128639 1.082570 18 H 2.635122 2.750284 2.161334 1.080753 2.119565 19 C 1.387435 2.437329 3.805941 4.350121 5.736597 20 C 2.426942 2.853390 4.341651 5.215660 6.573454 21 C 2.756894 2.436962 3.805661 4.961213 6.213830 22 C 2.384163 1.402757 2.526436 3.804940 4.962753 23 H 3.378690 2.162054 2.755507 4.151544 5.098785 24 H 3.841533 3.408092 4.661417 5.907700 7.096930 25 C 3.811576 4.359458 5.847686 6.690621 8.058997 26 H 4.061663 4.871039 6.335115 7.010600 8.394060 27 H 4.309427 4.848091 6.308531 7.141673 8.497788 28 H 4.550868 4.871327 6.335514 7.306000 8.643004 29 H 2.136119 3.408524 4.661775 4.967887 6.334171 30 H 1.081144 2.161878 2.755230 2.638096 3.961941 6 7 8 9 10 6 C 0.000000 7 C 1.398135 0.000000 8 C 2.420407 1.382488 0.000000 9 H 3.382778 2.116232 1.080759 0.000000 10 H 2.136605 1.082524 2.146395 2.439753 0.000000 11 C 1.494205 2.492881 3.774516 4.609060 2.661118 12 O 2.360282 2.799542 4.181664 4.799560 2.463974 13 C 2.593159 3.866065 5.013415 5.950119 4.168694 14 H 2.884345 4.198952 5.210503 6.190076 4.631191 15 H 3.487915 4.622551 5.873280 6.738043 4.711546 16 H 2.885012 4.199668 5.211526 6.191633 4.631769 17 H 2.157458 3.385140 3.846258 4.926671 4.277652 18 H 3.384277 3.844821 3.384186 4.300050 4.927198 19 C 6.566772 6.214204 4.966133 5.097042 7.110490 20 C 7.185069 6.574087 5.220697 5.056036 7.330995 21 C 6.567245 5.737318 4.354832 3.966629 6.357778 22 C 5.209568 4.350089 2.967602 2.641460 4.989578 23 H 5.049100 3.963487 2.642641 1.958528 4.398224 24 H 7.305928 6.335068 4.972265 4.375921 6.815558 25 C 8.691069 8.059536 6.695473 6.450725 8.782915 26 H 9.153885 8.647838 7.316250 7.184387 9.439187 27 H 9.123753 8.487658 7.133755 6.872432 9.195756 28 H 9.154767 8.400419 7.021980 6.634838 9.032634 29 H 7.305101 7.097158 5.912472 6.127911 8.041154 30 H 5.047194 5.097902 4.154676 4.724625 6.134617 11 12 13 14 15 11 C 0.000000 12 O 1.216974 0.000000 13 C 1.516372 2.376046 0.000000 14 H 2.163452 3.097352 1.093117 0.000000 15 H 2.131028 2.480534 1.087782 1.779885 0.000000 16 H 2.163119 3.096159 1.093154 1.762068 1.779829 17 H 2.779563 3.986163 2.636665 2.422204 3.717461 18 H 4.660817 5.718680 4.970804 4.739143 6.058143 19 C 8.047843 8.842670 8.731477 8.560481 9.795876 20 C 8.678502 9.330012 9.540313 9.441673 10.570469 21 C 8.032675 8.536075 9.065796 9.060481 10.040491 22 C 6.662696 7.148924 7.739345 7.776492 8.693096 23 H 6.414289 6.725177 7.638961 7.766466 8.515633 24 H 8.731956 9.120308 9.859005 9.898454 10.793840 25 C 10.184467 10.826593 11.035140 10.919239 12.070348 26 H 10.644144 11.366285 11.386008 11.180580 12.443626 27 H 10.608137 11.241616 11.456926 11.419129 12.488052 28 H 10.636307 11.191732 11.578891 11.464893 12.588120 29 H 8.756941 9.630643 9.301155 9.063804 10.382195 30 H 6.447783 7.405045 6.899624 6.663365 7.984188 16 17 18 19 20 16 H 0.000000 17 H 2.423721 0.000000 18 H 4.740285 2.410314 0.000000 19 C 8.561600 6.325873 3.960212 0.000000 20 C 9.442104 7.303058 5.049437 1.394906 0.000000 21 C 9.061458 7.088847 5.090949 2.381390 1.395191 22 C 7.777472 5.902550 4.146495 2.757564 2.427366 23 H 7.767945 6.124598 4.720987 3.837832 3.386654 24 H 9.900183 8.022162 6.121995 3.370891 2.148165 25 C 10.914668 8.753711 6.444381 2.530818 1.506262 26 H 11.248541 8.991484 6.616671 2.691126 2.158948 27 H 11.254750 9.184081 6.889369 3.069153 2.155891 28 H 11.540917 9.404842 7.167990 3.383754 2.159001 29 H 9.065880 6.780125 4.369816 1.084789 2.147871 30 H 6.666204 4.362353 1.952046 2.119349 3.386249 21 22 23 24 25 21 C 0.000000 22 C 1.387230 0.000000 23 H 2.119326 1.080999 0.000000 24 H 1.084797 2.135590 2.417400 0.000000 25 C 2.530622 3.811528 4.649619 2.735590 0.000000 26 H 3.396153 4.560085 5.478959 3.726528 1.091468 27 H 3.039449 4.288326 5.078033 3.140785 1.094758 28 H 2.706866 4.072287 4.735763 2.515783 1.091636 29 H 3.370910 3.842196 4.922587 4.277414 2.735991 30 H 3.837297 3.378806 4.298040 4.922056 4.649846 26 27 28 29 30 26 H 0.000000 27 H 1.761665 0.000000 28 H 1.767853 1.761032 0.000000 29 H 2.485680 3.192390 3.706005 0.000000 30 H 4.719180 5.110940 5.464914 2.417787 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2434347 0.2018836 0.1856434 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.2743199576 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.87D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.001009 0.005082 -0.000302 Rot= 1.000000 -0.000465 -0.000114 -0.000426 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456379956 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0043 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 -0.000067798 -0.000174019 0.000090846 2 6 0.000134166 0.000220303 -0.000110037 3 6 -0.000232322 -0.000168807 0.000226240 4 6 0.000102431 0.000184305 -0.000125102 5 6 0.000052910 -0.000074937 0.000015843 6 6 -0.000020587 0.000021520 0.000004181 7 6 0.000051276 -0.000003123 0.000057840 8 6 -0.000121701 -0.000056911 -0.000055995 9 1 -0.000095601 0.000064034 -0.000137089 10 1 -0.000039882 -0.000000094 -0.000016203 11 6 -0.000000131 -0.000003646 -0.000001310 12 8 0.000000737 -0.000004327 -0.000003342 13 6 -0.000028099 0.000042398 0.000050988 14 1 -0.000001056 -0.000010600 -0.000006579 15 1 0.000011845 -0.000003972 -0.000009553 16 1 0.000005965 -0.000004235 0.000002110 17 1 0.000025939 0.000012663 0.000014534 18 1 0.000005676 -0.000048385 0.000016766 19 6 0.000051713 -0.000006251 0.000002195 20 6 0.000033118 -0.000003092 -0.000008181 21 6 -0.000064538 -0.000008155 -0.000043664 22 6 0.000022930 0.000061038 0.000036143 23 1 0.000122267 -0.000069907 0.000057741 24 1 -0.000019226 0.000005509 -0.000009685 25 6 0.000019910 -0.000028159 -0.000018877 26 1 0.000014025 -0.000000133 0.000001129 27 1 0.000000744 0.000023911 -0.000001553 28 1 0.000004621 -0.000012156 -0.000009888 29 1 -0.000000421 -0.000006943 -0.000004492 30 1 0.000031089 0.000052174 -0.000015004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232322 RMS 0.000070030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559419 RMS 0.000085723 Search for a local minimum. Step number 3 out of a maximum of 160 on scan point 31 out of 31 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= -9.03D-05 DEPred=-8.72D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.0492D+00 3.5816D-01 Trust test= 1.04D+00 RLast= 1.19D-01 DXMaxT set to 1.22D+00 ITU= 1 1 0 Eigenvalues --- 0.00002 0.00136 0.00419 0.00913 0.01554 Eigenvalues --- 0.01601 0.01758 0.01779 0.01810 0.02092 Eigenvalues --- 0.02126 0.02155 0.02166 0.02268 0.02333 Eigenvalues --- 0.02358 0.02495 0.02554 0.02621 0.02628 Eigenvalues --- 0.02712 0.03563 0.06476 0.06736 0.06847 Eigenvalues --- 0.07070 0.12462 0.12677 0.12971 0.13288 Eigenvalues --- 0.14383 0.14489 0.14895 0.15054 0.15723 Eigenvalues --- 0.15831 0.15937 0.15994 0.16080 0.16177 Eigenvalues --- 0.18567 0.19976 0.20198 0.20674 0.22171 Eigenvalues --- 0.22439 0.22886 0.23010 0.23472 0.25727 Eigenvalues --- 0.27956 0.29296 0.29881 0.30893 0.31926 Eigenvalues --- 0.33391 0.33679 0.34020 0.34196 0.34419 Eigenvalues --- 0.34549 0.34646 0.34808 0.35265 0.35341 Eigenvalues --- 0.35390 0.35589 0.35713 0.35922 0.36057 Eigenvalues --- 0.36614 0.40369 0.42249 0.42794 0.43689 Eigenvalues --- 0.45368 0.45578 0.45894 0.47724 0.48131 Eigenvalues --- 0.49776 0.50491 0.888101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.42D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41441 0.41199 0.40732 0.40638 0.40490 D62 A39 A38 A49 A51 1 0.40395 -0.00705 0.00702 0.00611 -0.00554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.54812829D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09697 -0.09697 Iteration 1 RMS(Cart)= 0.00454078 RMS(Int)= 0.00002119 Iteration 2 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65039 -0.00004 -0.00009 0.00009 0.00000 2.65039 R2 2.62187 0.00000 0.00003 -0.00017 -0.00014 2.62173 R3 2.04307 0.00000 0.00005 0.00001 0.00006 2.04312 R4 2.81241 -0.00024 -0.00025 -0.00019 -0.00044 2.81197 R5 2.65083 -0.00009 -0.00005 -0.00009 -0.00015 2.65068 R6 2.65178 -0.00002 -0.00008 -0.00011 -0.00019 2.65160 R7 2.65766 -0.00011 -0.00005 0.00008 0.00003 2.65770 R8 2.62006 0.00005 0.00002 0.00011 0.00013 2.62019 R9 2.04233 -0.00001 0.00005 -0.00003 0.00003 2.04235 R10 2.63980 -0.00003 0.00004 -0.00018 -0.00014 2.63967 R11 2.04576 0.00002 -0.00001 0.00005 0.00004 2.04581 R12 2.64209 0.00004 0.00003 0.00007 0.00010 2.64219 R13 2.82364 0.00000 0.00004 -0.00004 -0.00001 2.82363 R14 2.61252 0.00005 -0.00001 0.00005 0.00004 2.61256 R15 2.04567 -0.00002 0.00001 -0.00007 -0.00006 2.04561 R16 2.04234 0.00012 0.00006 0.00011 0.00017 2.04251 R17 2.29975 0.00000 -0.00001 0.00002 0.00001 2.29975 R18 2.86553 0.00004 0.00000 0.00014 0.00014 2.86567 R19 2.06569 0.00000 -0.00001 0.00002 0.00001 2.06570 R20 2.05561 0.00001 -0.00000 0.00003 0.00003 2.05564 R21 2.06576 -0.00001 0.00000 -0.00003 -0.00003 2.06573 R22 2.63599 0.00007 0.00003 0.00022 0.00024 2.63623 R23 2.04995 -0.00000 -0.00000 0.00001 0.00001 2.04996 R24 2.63653 -0.00006 0.00004 -0.00027 -0.00023 2.63630 R25 2.84642 -0.00002 0.00005 -0.00018 -0.00013 2.84630 R26 2.62148 0.00000 0.00001 0.00008 0.00009 2.62157 R27 2.04997 0.00001 -0.00000 0.00001 0.00000 2.04997 R28 2.04279 0.00008 0.00007 0.00001 0.00008 2.04287 R29 2.06258 -0.00001 -0.00000 0.00006 0.00006 2.06264 R30 2.06879 0.00002 0.00000 0.00007 0.00007 2.06887 R31 2.06289 0.00001 -0.00001 -0.00002 -0.00003 2.06286 A1 2.12512 -0.00011 -0.00016 -0.00018 -0.00034 2.12477 A2 2.10258 0.00003 -0.00012 -0.00001 -0.00014 2.10244 A3 2.05548 0.00008 0.00030 0.00020 0.00049 2.05597 A4 2.12584 0.00031 0.00000 0.00045 0.00043 2.12627 A5 2.03153 0.00010 0.00029 -0.00002 0.00027 2.03180 A6 2.12581 -0.00042 -0.00025 -0.00043 -0.00070 2.12511 A7 2.12234 0.00049 -0.00009 0.00147 0.00137 2.12371 A8 2.12501 -0.00056 -0.00015 -0.00131 -0.00148 2.12353 A9 2.03583 0.00007 0.00029 -0.00016 0.00011 2.03594 A10 2.12437 -0.00003 -0.00017 0.00009 -0.00008 2.12429 A11 2.10111 0.00003 -0.00012 0.00016 0.00003 2.10114 A12 2.05770 0.00001 0.00030 -0.00024 0.00005 2.05775 A13 2.11162 -0.00000 -0.00003 0.00006 0.00004 2.11166 A14 2.06990 0.00003 0.00003 0.00009 0.00011 2.07001 A15 2.10166 -0.00002 -0.00000 -0.00015 -0.00015 2.10151 A16 2.05711 0.00000 0.00011 -0.00007 0.00004 2.05715 A17 2.14876 -0.00006 -0.00004 -0.00019 -0.00023 2.14853 A18 2.07732 0.00005 -0.00007 0.00026 0.00019 2.07751 A19 2.11224 -0.00001 -0.00005 -0.00002 -0.00007 2.11216 A20 2.06599 0.00004 -0.00000 0.00023 0.00023 2.06622 A21 2.10496 -0.00003 0.00006 -0.00021 -0.00015 2.10481 A22 2.12521 -0.00002 -0.00014 0.00010 -0.00003 2.12517 A23 2.09992 -0.00009 -0.00019 -0.00029 -0.00048 2.09944 A24 2.05805 0.00011 0.00034 0.00019 0.00052 2.05857 A25 2.10677 0.00000 0.00000 -0.00001 -0.00001 2.10677 A26 2.07581 -0.00001 0.00001 -0.00000 0.00001 2.07582 A27 2.10060 0.00001 -0.00001 0.00001 0.00000 2.10060 A28 1.93673 -0.00001 0.00001 -0.00014 -0.00012 1.93661 A29 1.89747 -0.00002 -0.00001 -0.00016 -0.00016 1.89731 A30 1.93623 0.00001 -0.00000 0.00017 0.00016 1.93639 A31 1.90934 0.00001 0.00001 -0.00004 -0.00003 1.90931 A32 1.87462 0.00001 0.00000 0.00010 0.00010 1.87472 A33 1.90920 0.00000 -0.00001 0.00008 0.00006 1.90927 A34 2.11963 0.00002 -0.00003 0.00013 0.00010 2.11973 A35 2.07767 -0.00001 0.00003 -0.00001 0.00002 2.07769 A36 2.08588 -0.00001 0.00000 -0.00012 -0.00011 2.08577 A37 2.04539 0.00004 0.00010 0.00008 0.00018 2.04557 A38 2.11913 0.00003 -0.00006 -0.00011 -0.00017 2.11896 A39 2.11850 -0.00008 -0.00004 0.00002 -0.00002 2.11849 A40 2.12015 -0.00007 -0.00004 -0.00024 -0.00028 2.11987 A41 2.08594 0.00002 -0.00001 -0.00003 -0.00004 2.08590 A42 2.07710 0.00006 0.00005 0.00027 0.00032 2.07742 A43 2.12454 0.00002 -0.00016 0.00023 0.00008 2.12462 A44 2.10272 -0.00012 -0.00019 -0.00035 -0.00055 2.10218 A45 2.05592 0.00010 0.00035 0.00011 0.00046 2.05638 A46 1.94468 -0.00001 -0.00000 -0.00003 -0.00003 1.94465 A47 1.93688 -0.00001 -0.00001 -0.00000 -0.00002 1.93686 A48 1.94458 -0.00000 0.00001 0.00003 0.00004 1.94462 A49 1.87405 0.00001 -0.00003 -0.00019 -0.00021 1.87384 A50 1.88758 0.00001 0.00002 -0.00001 0.00001 1.88759 A51 1.87287 0.00001 0.00001 0.00020 0.00021 1.87307 D1 3.14158 0.00002 0.00190 -0.00004 0.00187 -3.13974 D2 -0.00097 -0.00003 -0.00144 0.00017 -0.00127 -0.00224 D3 -0.00580 0.00006 0.00322 0.00125 0.00447 -0.00132 D4 3.13484 0.00001 -0.00012 0.00145 0.00133 3.13617 D5 -0.00215 0.00001 0.00061 -0.00012 0.00049 -0.00166 D6 3.13704 0.00002 0.00052 0.00008 0.00060 3.13764 D7 -3.13811 -0.00002 -0.00067 -0.00137 -0.00204 -3.14015 D8 0.00108 -0.00002 -0.00076 -0.00117 -0.00194 -0.00086 D9 -0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 D10 3.14060 -0.00002 0.00324 -0.00075 0.00249 -3.14010 D11 -3.14058 -0.00001 0.00353 -0.00022 0.00331 -3.13728 D12 0.00002 0.00003 0.00677 -0.00097 0.00579 0.00581 D13 0.00087 0.00002 0.00148 -0.00014 0.00134 0.00221 D14 -3.13833 0.00005 0.00223 0.00078 0.00301 -3.13532 D15 3.14150 -0.00003 -0.00186 0.00006 -0.00179 3.13971 D16 0.00230 0.00000 -0.00112 0.00099 -0.00013 0.00217 D17 -3.14081 0.00000 0.00178 -0.00117 0.00061 -3.14019 D18 -0.00153 0.00004 0.00303 0.00041 0.00345 0.00192 D19 0.00173 -0.00004 -0.00129 -0.00045 -0.00175 -0.00002 D20 3.14100 0.00000 -0.00004 0.00113 0.00108 -3.14110 D21 3.14097 -0.00001 -0.00171 0.00098 -0.00072 3.14025 D22 -0.00212 0.00002 -0.00095 0.00203 0.00108 -0.00104 D23 -0.00156 0.00003 0.00137 0.00027 0.00164 0.00008 D24 3.13853 0.00006 0.00212 0.00132 0.00344 -3.14121 D25 -0.00099 0.00003 0.00049 0.00049 0.00098 -0.00000 D26 3.14107 0.00001 0.00045 0.00006 0.00052 3.14159 D27 -3.14032 -0.00001 -0.00073 -0.00106 -0.00178 3.14108 D28 0.00174 -0.00003 -0.00077 -0.00148 -0.00225 -0.00051 D29 -0.00001 -0.00001 0.00029 -0.00030 -0.00002 -0.00002 D30 -3.14148 -0.00001 -0.00000 -0.00025 -0.00025 3.14145 D31 3.14111 0.00001 0.00033 0.00013 0.00046 3.14157 D32 -0.00036 0.00000 0.00004 0.00018 0.00022 -0.00014 D33 0.00017 -0.00000 -0.00021 0.00012 -0.00009 0.00008 D34 -3.14101 -0.00001 -0.00065 -0.00005 -0.00070 3.14148 D35 -3.14154 0.00000 0.00007 0.00007 0.00014 -3.14140 D36 0.00047 -0.00001 -0.00037 -0.00010 -0.00047 -0.00000 D37 -3.14075 -0.00000 -0.00001 -0.00135 -0.00136 3.14107 D38 0.00070 -0.00000 -0.00003 -0.00137 -0.00140 -0.00070 D39 0.00096 -0.00001 -0.00031 -0.00129 -0.00160 -0.00064 D40 -3.14077 -0.00001 -0.00032 -0.00132 -0.00164 3.14078 D41 0.00065 -0.00001 -0.00065 -0.00011 -0.00076 -0.00011 D42 -3.13948 -0.00004 -0.00139 -0.00114 -0.00252 3.14118 D43 -3.14137 0.00000 -0.00021 0.00006 -0.00014 -3.14151 D44 0.00169 -0.00003 -0.00094 -0.00096 -0.00190 -0.00021 D45 1.03987 0.00001 -0.00009 0.00122 0.00113 1.04101 D46 3.14046 -0.00000 -0.00007 0.00098 0.00091 3.14137 D47 -1.04262 -0.00000 -0.00010 0.00108 0.00098 -1.04163 D48 -2.10185 0.00001 -0.00010 0.00119 0.00109 -2.10076 D49 -0.00127 -0.00000 -0.00009 0.00095 0.00087 -0.00040 D50 2.09884 -0.00000 -0.00011 0.00105 0.00094 2.09978 D51 0.00520 0.00000 0.00024 0.00003 0.00027 0.00548 D52 -3.11727 0.00000 0.00005 0.00012 0.00018 -3.11709 D53 -3.13397 0.00000 0.00033 -0.00017 0.00017 -3.13381 D54 0.02674 -0.00000 0.00014 -0.00007 0.00007 0.02681 D55 -0.00531 -0.00001 -0.00020 -0.00000 -0.00020 -0.00551 D56 3.13420 -0.00001 -0.00068 -0.00001 -0.00069 3.13351 D57 3.11718 -0.00000 -0.00001 -0.00010 -0.00011 3.11707 D58 -0.02650 -0.00001 -0.00049 -0.00011 -0.00059 -0.02710 D59 -0.48963 0.00000 0.00019 -0.01470 -0.01451 -0.50414 D60 1.59781 -0.00000 0.00015 -0.01495 -0.01480 1.58301 D61 -2.59950 0.00000 0.00016 -0.01468 -0.01453 -2.61402 D62 2.67188 -0.00000 -0.00001 -0.01460 -0.01461 2.65727 D63 -1.52386 -0.00001 -0.00005 -0.01486 -0.01491 -1.53877 D64 0.56201 -0.00000 -0.00004 -0.01459 -0.01463 0.54739 D65 0.00236 -0.00001 -0.00070 0.00006 -0.00064 0.00172 D66 -3.14157 -0.00003 -0.00142 -0.00084 -0.00226 3.13936 D67 -3.13716 -0.00000 -0.00023 0.00007 -0.00015 -3.13731 D68 0.00210 -0.00003 -0.00095 -0.00083 -0.00178 0.00032 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.026668 0.001800 NO RMS Displacement 0.004540 0.001200 NO Predicted change in Energy=-2.325243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057768 0.390625 1.957714 2 6 0 0.074613 -0.036310 1.248830 3 6 0 1.425235 -0.067518 1.872590 4 6 0 1.632082 0.329289 3.202489 5 6 0 2.890548 0.302036 3.783891 6 6 0 4.007404 -0.124722 3.061597 7 6 0 3.814815 -0.522874 1.735209 8 6 0 2.558841 -0.494581 1.158102 9 1 0 2.466815 -0.812854 0.129282 10 1 0 4.674624 -0.855053 1.167606 11 6 0 5.384032 -0.172886 3.640572 12 8 0 6.326736 -0.553041 2.971374 13 6 0 5.590570 0.260456 5.079031 14 1 0 4.997381 -0.353810 5.761470 15 1 0 6.645129 0.159223 5.325928 16 1 0 5.282357 1.299415 5.222285 17 1 0 2.992592 0.619363 4.813891 18 1 0 0.802818 0.667891 3.807242 19 6 0 -2.316569 0.416950 1.375047 20 6 0 -2.514811 0.020607 0.052272 21 6 0 -1.394721 -0.410164 -0.659101 22 6 0 -0.134923 -0.437415 -0.078845 23 1 0 0.691615 -0.783927 -0.683341 24 1 0 -1.507331 -0.734057 -1.688277 25 6 0 -3.876433 0.079063 -0.588968 26 1 0 -4.670477 -0.046389 0.149361 27 1 0 -4.036945 1.043986 -1.080640 28 1 0 -3.992902 -0.696126 -1.348675 29 1 0 -3.163076 0.751754 1.965056 30 1 0 -0.971941 0.709384 2.987258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402526 0.000000 3 C 2.526350 1.488029 0.000000 4 C 2.964543 2.525105 1.403165 0.000000 5 C 4.351089 3.804012 2.436552 1.386546 0.000000 6 C 5.209616 4.331371 2.843344 2.422422 1.396853 7 C 4.962465 3.802948 2.436456 2.764673 2.394128 8 C 3.808258 2.527771 1.406392 2.391059 2.763946 9 H 4.149001 2.753005 2.163224 3.383174 3.844307 10 H 5.919147 4.673011 3.416979 3.847139 3.371458 11 C 6.681791 5.824861 4.336927 3.810672 2.542351 12 O 7.513249 6.505629 5.046561 4.782437 3.633005 13 C 7.345745 6.721926 5.266768 4.381299 2.994868 14 H 7.189407 6.685684 5.288249 4.282552 2.963055 15 H 8.410293 7.735156 6.262927 5.446885 4.061422 16 H 7.188915 6.685290 5.288322 4.283133 2.963864 17 H 4.961400 4.653404 3.402891 2.128791 1.082594 18 H 2.638069 2.751664 2.161274 1.080767 2.119673 19 C 1.387362 2.437033 3.805700 4.351904 5.738450 20 C 2.427055 2.853088 4.341116 5.216883 6.574351 21 C 2.757267 2.436988 3.805131 4.961875 6.213771 22 C 2.384295 1.402679 2.525671 3.804903 4.961955 23 H 3.378621 2.161690 2.753947 4.150108 5.096154 24 H 3.841909 3.408225 4.660901 5.908148 7.096440 25 C 3.811500 4.359081 5.847088 6.691898 8.060004 26 H 4.063593 4.870813 6.334641 7.013200 8.396447 27 H 4.305109 4.847513 6.308123 7.140997 8.497312 28 H 4.552828 4.871044 6.334659 7.307873 8.644157 29 H 2.136068 3.408321 4.661796 4.970236 6.336937 30 H 1.081173 2.161821 2.755451 2.640404 3.964768 6 7 8 9 10 6 C 0.000000 7 C 1.398185 0.000000 8 C 2.420418 1.382507 0.000000 9 H 3.383106 2.116646 1.080850 0.000000 10 H 2.136765 1.082491 2.146292 2.440147 0.000000 11 C 1.494201 2.493058 3.774632 4.609649 2.661610 12 O 2.360276 2.799779 4.181915 4.800414 2.464602 13 C 2.593226 3.866272 5.013497 5.950618 4.169240 14 H 2.884762 4.199741 5.211266 6.191609 4.632386 15 H 3.487896 4.622683 5.873329 6.738573 4.712036 16 H 2.884830 4.199300 5.210906 6.190931 4.631575 17 H 2.157322 3.385121 3.846272 4.926789 4.277678 18 H 3.384316 3.844915 3.384214 4.299870 4.927263 19 C 6.567380 6.213441 4.964632 5.093634 7.108994 20 C 7.184458 6.572048 5.218258 5.051454 7.327941 21 C 6.565670 5.734518 4.352012 3.961713 6.353876 22 C 5.207592 4.347243 2.964737 2.636914 4.985961 23 H 5.045152 3.958776 2.638402 1.952570 4.392656 24 H 7.303759 6.331674 4.969203 4.370763 6.810821 25 C 8.690399 8.057259 6.692837 6.445789 8.779448 26 H 9.153845 8.645353 7.313103 7.178357 9.435130 27 H 9.123352 8.487296 7.133270 6.871001 9.195237 28 H 9.153245 8.396475 7.017826 6.627664 9.026790 29 H 7.306598 7.097074 5.911417 6.124845 8.040354 30 H 5.049271 5.098933 4.154728 4.723376 6.135332 11 12 13 14 15 11 C 0.000000 12 O 1.216978 0.000000 13 C 1.516446 2.376118 0.000000 14 H 2.163433 3.097017 1.093123 0.000000 15 H 2.130983 2.480447 1.087796 1.779880 0.000000 16 H 2.163290 3.096598 1.093139 1.762124 1.779868 17 H 2.779086 3.985714 2.636020 2.421600 3.716845 18 H 4.660709 5.718656 4.970515 4.738907 6.057867 19 C 8.048587 8.842843 8.733089 8.563214 9.797342 20 C 8.677848 9.328622 9.540599 9.442889 10.570485 21 C 8.030877 8.533561 9.064778 9.060126 10.039122 22 C 6.660547 7.146345 7.737698 7.775397 8.691182 23 H 6.410020 6.720479 7.635144 7.762745 8.511473 24 H 8.729400 9.116892 9.857267 9.897201 10.791646 25 C 10.183747 10.824983 11.035546 10.920624 12.070447 26 H 10.644139 11.364821 11.387928 11.182923 12.445163 27 H 10.607800 11.241672 11.456200 11.418728 12.487338 28 H 10.634531 11.188308 11.579007 11.467193 12.587679 29 H 8.758730 9.631806 9.304006 9.067970 10.384962 30 H 6.450086 7.407068 6.902435 6.667791 7.986978 16 17 18 19 20 16 H 0.000000 17 H 2.423278 0.000000 18 H 4.739983 2.410562 0.000000 19 C 8.562923 6.328808 3.963473 0.000000 20 C 9.442468 7.304999 5.052270 1.395034 0.000000 21 C 9.060725 7.089576 5.093094 2.381529 1.395069 22 C 7.775955 5.902287 4.147617 2.757411 2.427106 23 H 7.764769 6.122359 4.720749 3.837738 3.386675 24 H 9.899027 8.022422 6.123967 3.370999 2.148033 25 C 10.915281 8.755931 6.447385 2.530751 1.506194 26 H 11.251873 8.995760 6.621726 2.694044 2.158891 27 H 11.253510 9.183692 6.888842 3.063211 2.155849 28 H 11.540802 9.407702 7.172374 3.386398 2.158961 29 H 9.068341 6.784220 4.373670 1.084794 2.147920 30 H 6.667813 4.366030 1.955470 2.119615 3.386591 21 22 23 24 25 21 C 0.000000 22 C 1.387275 0.000000 23 H 2.119690 1.081042 0.000000 24 H 1.084800 2.135831 2.418212 0.000000 25 C 2.530446 3.811283 4.649809 2.735377 0.000000 26 H 3.393600 4.558095 5.476256 3.722270 1.091501 27 H 3.045257 4.292309 5.085114 3.151128 1.094797 28 H 2.703300 4.069816 4.732344 2.508950 1.091621 29 H 3.370954 3.842051 4.922495 4.277378 2.735769 30 H 3.837716 3.378865 4.297754 4.922478 4.650029 26 27 28 29 30 26 H 0.000000 27 H 1.761585 0.000000 28 H 1.767873 1.761184 0.000000 29 H 2.491193 3.182029 3.710226 0.000000 30 H 4.722714 5.104312 5.468270 2.418215 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2434627 0.2019099 0.1856657 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3060396722 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000463 -0.000530 0.000294 Rot= 1.000000 0.000180 -0.000013 0.000134 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456382274 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0043 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 -0.000000926 0.000047397 -0.000003340 2 6 0.000011876 -0.000082820 0.000015938 3 6 -0.000018141 0.000073031 -0.000031493 4 6 -0.000013155 -0.000051464 -0.000004850 5 6 0.000007846 -0.000000285 0.000006028 6 6 -0.000001144 -0.000003080 -0.000002946 7 6 0.000004684 0.000003136 0.000012181 8 6 0.000002326 -0.000002355 -0.000006550 9 1 0.000008941 0.000013625 -0.000004902 10 1 -0.000005514 -0.000001003 -0.000007364 11 6 0.000005149 -0.000003255 -0.000011036 12 8 -0.000004200 0.000003343 0.000005672 13 6 -0.000007873 0.000012986 0.000017517 14 1 0.000001039 -0.000004573 -0.000002894 15 1 0.000001850 -0.000001975 -0.000002476 16 1 0.000002551 -0.000003550 -0.000000503 17 1 0.000000967 -0.000003078 0.000000146 18 1 -0.000018289 0.000016434 -0.000003167 19 6 0.000002134 0.000005683 -0.000004011 20 6 0.000018351 0.000003765 0.000028836 21 6 -0.000011269 -0.000002422 -0.000014579 22 6 0.000012951 0.000005842 0.000012812 23 1 0.000005891 -0.000008823 0.000004726 24 1 -0.000000075 0.000003270 0.000001820 25 6 -0.000026934 -0.000012968 -0.000025975 26 1 0.000001955 0.000001994 0.000001203 27 1 0.000001928 0.000004121 0.000006175 28 1 0.000008727 0.000002459 0.000003517 29 1 -0.000003947 -0.000002765 -0.000002409 30 1 0.000012303 -0.000012668 0.000011923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082820 RMS 0.000016831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046041 RMS 0.000010257 Search for a local minimum. Step number 4 out of a maximum of 160 on scan point 31 out of 31 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-06 DEPred=-2.33D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 2.0492D+00 1.1527D-01 Trust test= 9.97D-01 RLast= 3.84D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00002 0.00136 0.00419 0.00858 0.01555 Eigenvalues --- 0.01589 0.01740 0.01775 0.01829 0.02092 Eigenvalues --- 0.02125 0.02154 0.02165 0.02267 0.02336 Eigenvalues --- 0.02380 0.02496 0.02553 0.02621 0.02630 Eigenvalues --- 0.02712 0.03562 0.06476 0.06736 0.06847 Eigenvalues --- 0.07065 0.12463 0.12650 0.12982 0.13254 Eigenvalues --- 0.14392 0.14494 0.14883 0.15027 0.15713 Eigenvalues --- 0.15829 0.15938 0.15995 0.16078 0.16178 Eigenvalues --- 0.18581 0.20002 0.20198 0.20681 0.22150 Eigenvalues --- 0.22436 0.22882 0.23014 0.23451 0.25729 Eigenvalues --- 0.27954 0.29386 0.29803 0.30993 0.31922 Eigenvalues --- 0.33287 0.33625 0.34022 0.34198 0.34418 Eigenvalues --- 0.34557 0.34645 0.34910 0.35266 0.35340 Eigenvalues --- 0.35391 0.35589 0.35717 0.35919 0.36043 Eigenvalues --- 0.36534 0.40948 0.42251 0.42822 0.44009 Eigenvalues --- 0.45298 0.45607 0.45834 0.47628 0.48168 Eigenvalues --- 0.50284 0.51253 0.888141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.41D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41442 0.41200 0.40732 0.40637 0.40490 D62 A39 A38 A49 A51 1 0.40395 -0.00702 0.00702 0.00611 -0.00556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.74466548D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.83295 -2.00000 0.16705 Iteration 1 RMS(Cart)= 0.00870683 RMS(Int)= 0.00012682 Iteration 2 RMS(Cart)= 0.00013103 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000661 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65039 0.00000 0.00015 0.00019 0.00034 2.65072 R2 2.62173 -0.00000 -0.00030 0.00000 -0.00030 2.62143 R3 2.04312 0.00001 0.00002 0.00000 0.00002 2.04314 R4 2.81197 -0.00005 -0.00038 0.00016 -0.00022 2.81175 R5 2.65068 -0.00002 -0.00017 -0.00018 -0.00036 2.65032 R6 2.65160 -0.00002 -0.00020 0.00018 -0.00003 2.65157 R7 2.65770 0.00001 0.00014 -0.00011 0.00003 2.65773 R8 2.62019 0.00001 0.00021 -0.00018 0.00003 2.62022 R9 2.04235 0.00002 -0.00005 0.00010 0.00005 2.04241 R10 2.63967 0.00000 -0.00032 0.00032 -0.00000 2.63967 R11 2.04581 -0.00000 0.00009 -0.00010 -0.00000 2.04580 R12 2.64219 0.00000 0.00012 -0.00013 -0.00000 2.64218 R13 2.82363 0.00000 -0.00008 0.00008 0.00000 2.82363 R14 2.61256 0.00000 0.00008 -0.00008 0.00000 2.61256 R15 2.04561 -0.00000 -0.00012 0.00012 0.00000 2.04561 R16 2.04251 0.00000 0.00021 -0.00020 0.00001 2.04252 R17 2.29975 -0.00001 0.00003 -0.00004 -0.00001 2.29974 R18 2.86567 0.00001 0.00026 -0.00020 0.00006 2.86572 R19 2.06570 -0.00000 0.00003 -0.00003 -0.00000 2.06570 R20 2.05564 0.00000 0.00005 -0.00004 0.00001 2.05565 R21 2.06573 -0.00000 -0.00006 0.00004 -0.00002 2.06571 R22 2.63623 -0.00000 0.00040 -0.00012 0.00028 2.63652 R23 2.04996 0.00000 0.00002 0.00002 0.00005 2.05001 R24 2.63630 0.00001 -0.00050 0.00021 -0.00029 2.63601 R25 2.84630 0.00002 -0.00032 0.00042 0.00011 2.84640 R26 2.62157 0.00001 0.00014 0.00019 0.00033 2.62190 R27 2.04997 -0.00000 0.00002 -0.00007 -0.00005 2.04992 R28 2.04287 0.00000 0.00003 -0.00001 0.00002 2.04289 R29 2.06264 -0.00000 0.00011 0.00007 0.00018 2.06282 R30 2.06887 0.00000 0.00014 -0.00011 0.00002 2.06889 R31 2.06286 -0.00001 -0.00004 -0.00019 -0.00023 2.06263 A1 2.12477 -0.00000 -0.00035 0.00033 -0.00002 2.12475 A2 2.10244 -0.00001 -0.00004 -0.00019 -0.00022 2.10222 A3 2.05597 0.00002 0.00038 -0.00015 0.00024 2.05621 A4 2.12627 -0.00004 0.00078 -0.00105 -0.00024 2.12603 A5 2.03180 0.00002 -0.00002 0.00009 0.00009 2.03189 A6 2.12511 0.00002 -0.00086 0.00096 0.00014 2.12526 A7 2.12371 -0.00004 0.00266 -0.00285 -0.00017 2.12354 A8 2.12353 0.00004 -0.00245 0.00258 0.00016 2.12369 A9 2.03594 0.00001 -0.00029 0.00027 0.00000 2.03595 A10 2.12429 0.00000 0.00015 -0.00013 0.00001 2.12430 A11 2.10114 -0.00001 0.00027 -0.00038 -0.00010 2.10104 A12 2.05775 0.00001 -0.00042 0.00051 0.00009 2.05785 A13 2.11166 -0.00000 0.00011 -0.00012 -0.00001 2.11165 A14 2.07001 0.00000 0.00016 -0.00014 0.00002 2.07003 A15 2.10151 -0.00000 -0.00027 0.00026 -0.00001 2.10150 A16 2.05715 -0.00000 -0.00012 0.00010 -0.00001 2.05713 A17 2.14853 -0.00001 -0.00035 0.00031 -0.00004 2.14849 A18 2.07751 0.00001 0.00046 -0.00041 0.00005 2.07756 A19 2.11216 0.00000 -0.00004 0.00007 0.00003 2.11219 A20 2.06622 0.00001 0.00042 -0.00031 0.00012 2.06633 A21 2.10481 -0.00001 -0.00038 0.00024 -0.00014 2.10466 A22 2.12517 -0.00001 0.00017 -0.00019 -0.00002 2.12515 A23 2.09944 0.00001 -0.00055 0.00058 0.00003 2.09947 A24 2.05857 -0.00000 0.00037 -0.00039 -0.00001 2.05856 A25 2.10677 0.00000 -0.00002 0.00003 0.00001 2.10678 A26 2.07582 -0.00000 -0.00000 -0.00000 -0.00001 2.07581 A27 2.10060 -0.00000 0.00002 -0.00003 -0.00001 2.10060 A28 1.93661 -0.00000 -0.00025 0.00020 -0.00005 1.93656 A29 1.89731 -0.00001 -0.00029 0.00022 -0.00007 1.89723 A30 1.93639 0.00000 0.00031 -0.00026 0.00005 1.93644 A31 1.90931 0.00000 -0.00008 0.00008 0.00000 1.90931 A32 1.87472 0.00000 0.00017 -0.00010 0.00008 1.87480 A33 1.90927 0.00000 0.00014 -0.00014 -0.00000 1.90927 A34 2.11973 -0.00001 0.00023 -0.00030 -0.00007 2.11966 A35 2.07769 0.00001 -0.00001 0.00007 0.00006 2.07774 A36 2.08577 -0.00000 -0.00021 0.00022 0.00001 2.08578 A37 2.04557 0.00001 0.00015 -0.00008 0.00008 2.04565 A38 2.11896 0.00001 -0.00020 -0.00030 -0.00050 2.11847 A39 2.11849 -0.00002 0.00004 0.00038 0.00042 2.11891 A40 2.11987 -0.00000 -0.00045 0.00044 -0.00000 2.11986 A41 2.08590 0.00000 -0.00005 0.00000 -0.00005 2.08585 A42 2.07742 0.00000 0.00050 -0.00045 0.00005 2.07747 A43 2.12462 -0.00001 0.00041 -0.00048 -0.00007 2.12455 A44 2.10218 -0.00000 -0.00067 0.00066 -0.00000 2.10217 A45 2.05638 0.00001 0.00024 -0.00017 0.00007 2.05646 A46 1.94465 -0.00000 -0.00005 0.00003 -0.00002 1.94463 A47 1.93686 -0.00001 -0.00001 -0.00009 -0.00010 1.93676 A48 1.94462 -0.00001 0.00006 -0.00010 -0.00004 1.94458 A49 1.87384 0.00000 -0.00034 -0.00019 -0.00053 1.87331 A50 1.88759 0.00001 -0.00002 0.00015 0.00013 1.88772 A51 1.87307 0.00001 0.00037 0.00021 0.00058 1.87365 D1 -3.13974 -0.00001 0.00015 -0.00006 0.00009 -3.13965 D2 -0.00224 0.00000 0.00015 -0.00083 -0.00068 -0.00292 D3 -0.00132 -0.00001 0.00265 -0.00263 0.00001 -0.00131 D4 3.13617 -0.00000 0.00264 -0.00341 -0.00076 3.13542 D5 -0.00166 -0.00000 -0.00015 0.00041 0.00026 -0.00140 D6 3.13764 -0.00000 0.00020 -0.00015 0.00005 3.13769 D7 -3.14015 0.00000 -0.00258 0.00292 0.00033 -3.13982 D8 -0.00086 0.00000 -0.00224 0.00236 0.00013 -0.00073 D9 0.00000 0.00004 0.00001 0.00000 -0.00000 0.00000 D10 -3.14010 0.00003 -0.00102 0.00179 0.00077 -3.13933 D11 -3.13728 0.00002 -0.00001 0.00082 0.00081 -3.13647 D12 0.00581 0.00001 -0.00104 0.00261 0.00157 0.00738 D13 0.00221 -0.00000 -0.00010 0.00075 0.00065 0.00286 D14 -3.13532 0.00000 0.00168 -0.00048 0.00120 -3.13413 D15 3.13971 0.00001 -0.00008 -0.00003 -0.00011 3.13960 D16 0.00217 0.00001 0.00169 -0.00126 0.00043 0.00261 D17 -3.14019 -0.00001 -0.00194 0.00192 -0.00003 -3.14022 D18 0.00192 -0.00002 0.00109 -0.00119 -0.00010 0.00182 D19 -0.00002 0.00000 -0.00098 0.00022 -0.00076 -0.00078 D20 -3.14110 -0.00000 0.00205 -0.00289 -0.00083 3.14126 D21 3.14025 0.00001 0.00161 -0.00157 0.00004 3.14029 D22 -0.00104 0.00001 0.00362 -0.00305 0.00058 -0.00046 D23 0.00008 -0.00000 0.00065 0.00013 0.00077 0.00085 D24 -3.14121 0.00000 0.00265 -0.00134 0.00131 -3.13990 D25 -0.00000 -0.00000 0.00095 -0.00071 0.00024 0.00023 D26 3.14159 -0.00000 0.00017 -0.00002 0.00015 -3.14145 D27 3.14108 0.00000 -0.00202 0.00232 0.00031 3.14139 D28 -0.00051 0.00000 -0.00280 0.00302 0.00022 -0.00029 D29 -0.00002 0.00000 -0.00053 0.00082 0.00029 0.00027 D30 3.14145 -0.00000 -0.00046 0.00046 0.00000 3.14146 D31 3.14157 0.00000 0.00027 0.00011 0.00038 -3.14123 D32 -0.00014 -0.00000 0.00034 -0.00024 0.00009 -0.00004 D33 0.00008 -0.00000 0.00019 -0.00047 -0.00028 -0.00020 D34 3.14148 -0.00000 -0.00017 -0.00027 -0.00044 3.14104 D35 -3.14140 0.00000 0.00013 -0.00013 0.00000 -3.14140 D36 -0.00000 0.00000 -0.00023 0.00007 -0.00016 -0.00017 D37 3.14107 0.00000 -0.00247 0.00249 0.00002 3.14109 D38 -0.00070 0.00000 -0.00252 0.00257 0.00005 -0.00064 D39 -0.00064 -0.00000 -0.00240 0.00213 -0.00027 -0.00091 D40 3.14078 -0.00000 -0.00245 0.00221 -0.00024 3.14054 D41 -0.00011 0.00000 -0.00027 0.00000 -0.00027 -0.00038 D42 3.14118 -0.00000 -0.00223 0.00144 -0.00079 3.14039 D43 -3.14151 0.00000 0.00010 -0.00020 -0.00010 3.14157 D44 -0.00021 -0.00000 -0.00187 0.00124 -0.00062 -0.00084 D45 1.04101 0.00000 0.00222 -0.00211 0.00011 1.04111 D46 3.14137 -0.00000 0.00179 -0.00175 0.00004 3.14140 D47 -1.04163 -0.00000 0.00197 -0.00195 0.00002 -1.04162 D48 -2.10076 0.00000 0.00217 -0.00203 0.00014 -2.10062 D49 -0.00040 -0.00000 0.00174 -0.00167 0.00007 -0.00033 D50 2.09978 -0.00000 0.00191 -0.00187 0.00005 2.09983 D51 0.00548 -0.00000 0.00008 0.00014 0.00022 0.00569 D52 -3.11709 -0.00000 0.00023 -0.00000 0.00023 -3.11686 D53 -3.13381 0.00000 -0.00027 0.00069 0.00042 -3.13338 D54 0.02681 0.00000 -0.00012 0.00056 0.00044 0.02725 D55 -0.00551 0.00000 -0.00002 -0.00022 -0.00024 -0.00575 D56 3.13351 0.00000 -0.00009 -0.00036 -0.00046 3.13306 D57 3.11707 0.00000 -0.00018 -0.00009 -0.00027 3.11680 D58 -0.02710 0.00000 -0.00025 -0.00023 -0.00048 -0.02758 D59 -0.50414 0.00000 -0.02692 -0.00596 -0.03288 -0.53701 D60 1.58301 -0.00000 -0.02739 -0.00624 -0.03363 1.54938 D61 -2.61402 -0.00000 -0.02690 -0.00610 -0.03300 -2.64702 D62 2.65727 0.00000 -0.02676 -0.00610 -0.03286 2.62442 D63 -1.53877 -0.00000 -0.02723 -0.00638 -0.03361 -1.57238 D64 0.54739 -0.00000 -0.02674 -0.00624 -0.03298 0.51441 D65 0.00172 0.00000 0.00004 -0.00025 -0.00021 0.00151 D66 3.13936 -0.00000 -0.00169 0.00096 -0.00074 3.13862 D67 -3.13731 0.00000 0.00011 -0.00010 0.00001 -3.13731 D68 0.00032 -0.00000 -0.00163 0.00110 -0.00052 -0.00020 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.056792 0.001800 NO RMS Displacement 0.008707 0.001200 NO Predicted change in Energy=-1.781741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057057 0.392535 1.956742 2 6 0 0.074959 -0.036551 1.248223 3 6 0 1.425406 -0.067972 1.872076 4 6 0 1.632273 0.330709 3.201393 5 6 0 2.890590 0.303311 3.783150 6 6 0 4.007306 -0.125221 3.061693 7 6 0 3.814789 -0.524650 1.735680 8 6 0 2.558985 -0.496193 1.158208 9 1 0 2.467171 -0.814791 0.129465 10 1 0 4.674479 -0.857836 1.168487 11 6 0 5.383740 -0.173608 3.641115 12 8 0 6.326362 -0.555307 2.972693 13 6 0 5.590178 0.261443 5.079104 14 1 0 4.996433 -0.351632 5.762126 15 1 0 6.644621 0.159796 5.326347 16 1 0 5.282651 1.300783 5.220988 17 1 0 2.992642 0.622006 4.812724 18 1 0 0.803071 0.670990 3.805340 19 6 0 -2.315784 0.419062 1.374306 20 6 0 -2.514566 0.020500 0.052120 21 6 0 -1.395193 -0.412846 -0.658519 22 6 0 -0.135159 -0.440287 -0.078363 23 1 0 0.690840 -0.789544 -0.682035 24 1 0 -1.508424 -0.738849 -1.686930 25 6 0 -3.876480 0.079672 -0.588567 26 1 0 -4.669376 -0.076442 0.145279 27 1 0 -4.049097 1.056181 -1.052509 28 1 0 -3.982565 -0.675204 -1.369770 29 1 0 -3.161950 0.755564 1.963882 30 1 0 -0.970537 0.712696 2.985802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402703 0.000000 3 C 2.526234 1.487914 0.000000 4 C 2.964030 2.524873 1.403148 0.000000 5 C 4.350591 3.803832 2.436559 1.386561 0.000000 6 C 5.209296 4.331269 2.843356 2.422431 1.396852 7 C 4.962357 3.802918 2.436455 2.764658 2.394117 8 C 3.808315 2.527798 1.406408 2.391060 2.763962 9 H 4.149309 2.753172 2.163263 3.383189 3.844326 10 H 5.919061 4.672949 3.416928 3.847124 3.371496 11 C 6.681430 5.824764 4.336942 3.810669 2.542327 12 O 7.513019 6.505609 5.046606 4.782448 3.632988 13 C 7.345207 6.721762 5.266770 4.381279 2.994833 14 H 7.188844 6.685470 5.288212 4.282583 2.963085 15 H 8.409772 7.734993 6.262913 5.446859 4.061380 16 H 7.188332 6.685161 5.288387 4.283114 2.963829 17 H 4.960782 4.653197 3.402897 2.128813 1.082592 18 H 2.637220 2.751292 2.161221 1.080795 2.119768 19 C 1.387202 2.437034 3.805454 4.351231 5.737792 20 C 2.426999 2.852990 4.340903 5.216361 6.573908 21 C 2.757275 2.436926 3.805079 4.961587 6.213633 22 C 2.384353 1.402491 2.525508 3.804609 4.961791 23 H 3.378698 2.161528 2.753859 4.149974 5.096186 24 H 3.841889 3.408144 4.660897 5.907930 7.096421 25 C 3.811250 4.359034 5.846927 6.691277 8.059477 26 H 4.068192 4.871015 6.334687 7.015439 8.398297 27 H 4.295151 4.847192 6.307702 7.134421 8.491741 28 H 4.556791 4.870858 6.334385 7.309842 8.645827 29 H 2.135981 3.408400 4.661595 4.969558 6.336206 30 H 1.081182 2.161854 2.755062 2.639509 3.963793 6 7 8 9 10 6 C 0.000000 7 C 1.398183 0.000000 8 C 2.420435 1.382507 0.000000 9 H 3.383117 2.116644 1.080854 0.000000 10 H 2.136837 1.082491 2.146207 2.440005 0.000000 11 C 1.494203 2.493095 3.774669 4.609683 2.661787 12 O 2.360279 2.799847 4.181983 4.800483 2.464833 13 C 2.593249 3.866320 5.013538 5.950662 4.169438 14 H 2.884783 4.199820 5.211344 6.191813 4.632647 15 H 3.487883 4.622695 5.873340 6.738582 4.712201 16 H 2.884882 4.199309 5.210917 6.190814 4.631660 17 H 2.157314 3.385107 3.846286 4.926806 4.277730 18 H 3.384389 3.844931 3.384207 4.299864 4.927282 19 C 6.566962 6.213301 4.964652 5.093985 7.108911 20 C 7.184259 6.572084 5.218364 5.051870 7.328036 21 C 6.565798 5.734858 4.352352 3.962365 6.354280 22 C 5.207613 4.347408 2.964903 2.637341 4.986141 23 H 5.045371 3.959113 2.638658 1.953081 4.393003 24 H 7.304056 6.332198 4.969659 4.371546 6.811450 25 C 8.690251 8.057478 6.693136 6.446514 8.779810 26 H 9.153833 8.643571 7.311048 7.174657 9.432134 27 H 9.122938 8.491980 7.138900 6.881813 9.203101 28 H 9.153053 8.394356 7.015311 6.623162 9.023331 29 H 7.306107 7.096894 5.911439 6.125202 8.040232 30 H 5.048444 5.098350 4.154400 4.723316 6.134770 11 12 13 14 15 11 C 0.000000 12 O 1.216971 0.000000 13 C 1.516476 2.376135 0.000000 14 H 2.163421 3.096955 1.093121 0.000000 15 H 2.130959 2.480393 1.087801 1.779884 0.000000 16 H 2.163341 3.096648 1.093129 1.762165 1.779863 17 H 2.779033 3.985659 2.635936 2.421676 3.716773 18 H 4.660778 5.718728 4.970573 4.739098 6.057928 19 C 8.048128 8.842564 8.732389 8.562445 9.796669 20 C 8.677661 9.328629 9.540204 9.442338 10.570127 21 C 8.031066 8.533956 9.064788 9.059874 10.039181 22 C 6.660622 7.146568 7.737659 7.775115 8.691168 23 H 6.410329 6.720939 7.635366 7.762546 8.511722 24 H 8.729804 9.117546 9.857482 9.897047 10.791930 25 C 10.183617 10.825146 11.035088 10.919978 12.070054 26 H 10.644034 11.363531 11.389260 11.182690 12.446116 27 H 10.607587 11.244968 11.451808 11.412397 12.483947 28 H 10.634295 11.186838 11.580271 11.471314 12.588578 29 H 8.758156 9.631415 9.303145 9.067070 10.384120 30 H 6.449171 7.406264 6.901342 6.666746 7.985892 16 17 18 19 20 16 H 0.000000 17 H 2.423130 0.000000 18 H 4.739972 2.410694 0.000000 19 C 8.562162 6.327977 3.962405 0.000000 20 C 9.442081 7.304416 5.051387 1.395185 0.000000 21 C 9.060834 7.089324 5.092456 2.381583 1.394917 22 C 7.776060 5.902062 4.147090 2.757508 2.427123 23 H 7.765299 6.122348 4.720412 3.837845 3.386706 24 H 9.899400 8.022283 6.123372 3.371017 2.147843 25 C 10.914748 8.755165 6.446261 2.530579 1.506251 26 H 11.256216 8.998855 6.625887 2.701004 2.159000 27 H 11.247138 9.174724 6.876817 3.049545 2.155836 28 H 11.540660 9.410605 7.176093 3.391980 2.158888 29 H 9.067375 6.783269 4.372586 1.084818 2.148082 30 H 6.666652 4.364934 1.954243 2.119630 3.386687 21 22 23 24 25 21 C 0.000000 22 C 1.387451 0.000000 23 H 2.119902 1.081053 0.000000 24 H 1.084771 2.135997 2.418500 0.000000 25 C 2.530663 3.811581 4.650235 2.735703 0.000000 26 H 3.388146 4.554286 5.470363 3.713137 1.091598 27 H 3.058836 4.302010 5.100093 3.174845 1.094810 28 H 2.696146 4.065150 4.725120 2.495198 1.091498 29 H 3.370994 3.842172 4.922623 4.277365 2.735394 30 H 3.837741 3.378806 4.297665 4.922472 4.649876 26 27 28 29 30 26 H 0.000000 27 H 1.761329 0.000000 28 H 1.767936 1.761469 0.000000 29 H 2.504373 3.158484 3.719374 0.000000 30 H 4.729981 5.089546 5.474449 2.418357 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2433982 0.2019182 0.1856724 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3143743035 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000230 -0.002212 -0.000206 Rot= 1.000000 0.000408 0.000019 0.000224 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -655.456382357 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0043 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 0.000015937 0.000061372 -0.000030856 2 6 -0.000049657 -0.000139533 0.000055974 3 6 0.000047235 0.000148649 -0.000035733 4 6 -0.000006407 -0.000070566 0.000026718 5 6 -0.000002760 0.000002736 0.000001600 6 6 -0.000001244 0.000002770 0.000005211 7 6 -0.000001634 -0.000001641 -0.000011244 8 6 -0.000007508 0.000004983 0.000000206 9 1 -0.000001625 -0.000010228 0.000001325 10 1 0.000003198 0.000002406 0.000004071 11 6 -0.000003112 0.000000327 -0.000001527 12 8 0.000000778 0.000001635 0.000000443 13 6 0.000003007 -0.000000024 0.000000646 14 1 -0.000000318 -0.000000655 0.000000826 15 1 -0.000001494 -0.000000998 0.000000799 16 1 -0.000002006 -0.000001255 0.000000617 17 1 0.000000068 -0.000002136 0.000000745 18 1 0.000016112 -0.000005674 0.000002459 19 6 0.000000352 -0.000003701 0.000011208 20 6 -0.000001298 0.000008044 -0.000017908 21 6 0.000002663 -0.000002809 0.000005010 22 6 -0.000003752 -0.000006509 -0.000007314 23 1 0.000002220 0.000012749 -0.000004849 24 1 0.000002762 0.000004554 -0.000003092 25 6 0.000004032 0.000008482 0.000011020 26 1 0.000000442 -0.000005618 0.000000258 27 1 0.000002666 -0.000007447 -0.000000979 28 1 -0.000003456 -0.000002637 -0.000004159 29 1 0.000000628 0.000001077 -0.000002417 30 1 -0.000015832 0.000001647 -0.000009057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148649 RMS 0.000026608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063472 RMS 0.000011849 Search for a local minimum. Step number 5 out of a maximum of 160 on scan point 31 out of 31 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= -8.28D-08 DEPred=-1.78D-07 R= 4.65D-01 Trust test= 4.65D-01 RLast= 8.13D-02 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00004 0.00136 0.00418 0.00801 0.01458 Eigenvalues --- 0.01584 0.01684 0.01767 0.01815 0.02076 Eigenvalues --- 0.02124 0.02153 0.02165 0.02265 0.02336 Eigenvalues --- 0.02364 0.02500 0.02547 0.02620 0.02631 Eigenvalues --- 0.02712 0.03560 0.06477 0.06731 0.06848 Eigenvalues --- 0.07040 0.12469 0.12620 0.12977 0.13087 Eigenvalues --- 0.14395 0.14492 0.14842 0.14999 0.15587 Eigenvalues --- 0.15823 0.15934 0.15998 0.16075 0.16179 Eigenvalues --- 0.18594 0.20013 0.20192 0.20659 0.22092 Eigenvalues --- 0.22410 0.22842 0.22999 0.23343 0.25735 Eigenvalues --- 0.27915 0.29167 0.29561 0.30888 0.31916 Eigenvalues --- 0.33068 0.33589 0.34031 0.34197 0.34416 Eigenvalues --- 0.34557 0.34648 0.34930 0.35268 0.35337 Eigenvalues --- 0.35392 0.35588 0.35715 0.35903 0.36021 Eigenvalues --- 0.36464 0.41072 0.42250 0.42836 0.44136 Eigenvalues --- 0.44923 0.45614 0.45717 0.47377 0.48177 Eigenvalues --- 0.50261 0.52059 0.888041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.24D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41402 0.41203 0.40700 0.40640 0.40501 D62 A39 A38 D12 A49 1 0.40441 -0.00739 0.00723 0.00591 0.00581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.03317612D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71900 0.27163 -0.00025 0.00962 Iteration 1 RMS(Cart)= 0.00246299 RMS(Int)= 0.00000986 Iteration 2 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 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 2.65072 0.00000 -0.00009 -0.00001 -0.00010 2.65063 R2 2.62143 -0.00000 0.00008 0.00000 0.00008 2.62152 R3 2.04314 -0.00001 -0.00001 0.00000 -0.00001 2.04313 R4 2.81175 0.00004 0.00009 -0.00000 0.00009 2.81184 R5 2.65032 0.00001 0.00011 0.00000 0.00011 2.65043 R6 2.65157 0.00001 0.00002 -0.00002 0.00000 2.65157 R7 2.65773 -0.00000 -0.00000 0.00000 -0.00000 2.65772 R8 2.62022 -0.00000 -0.00001 0.00001 -0.00000 2.62022 R9 2.04241 -0.00001 -0.00002 0.00000 -0.00002 2.04239 R10 2.63967 -0.00000 -0.00000 -0.00000 -0.00000 2.63966 R11 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R12 2.64218 0.00000 -0.00000 0.00001 0.00001 2.64219 R13 2.82363 -0.00000 -0.00000 0.00000 -0.00000 2.82363 R14 2.61256 -0.00000 0.00000 -0.00000 -0.00000 2.61256 R15 2.04561 -0.00000 -0.00000 0.00000 -0.00000 2.04561 R16 2.04252 0.00000 -0.00001 0.00001 -0.00000 2.04252 R17 2.29974 0.00000 0.00000 -0.00000 0.00000 2.29974 R18 2.86572 0.00000 -0.00002 0.00001 -0.00000 2.86572 R19 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R20 2.05565 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.06571 -0.00000 0.00001 -0.00001 0.00000 2.06571 R22 2.63652 0.00000 -0.00008 0.00001 -0.00008 2.63644 R23 2.05001 -0.00000 -0.00001 -0.00000 -0.00001 2.04999 R24 2.63601 -0.00001 0.00008 0.00000 0.00008 2.63609 R25 2.84640 -0.00001 -0.00003 0.00002 -0.00002 2.84638 R26 2.62190 -0.00001 -0.00009 0.00000 -0.00009 2.62181 R27 2.04992 0.00000 0.00002 -0.00000 0.00001 2.04993 R28 2.04289 0.00000 -0.00001 0.00001 -0.00000 2.04289 R29 2.06282 0.00000 -0.00005 0.00000 -0.00005 2.06277 R30 2.06889 -0.00001 -0.00001 -0.00001 -0.00002 2.06887 R31 2.06263 0.00000 0.00007 0.00000 0.00007 2.06270 A1 2.12475 0.00000 0.00003 -0.00002 0.00000 2.12476 A2 2.10222 0.00001 0.00008 0.00002 0.00010 2.10232 A3 2.05621 -0.00002 -0.00010 0.00000 -0.00010 2.05611 A4 2.12603 0.00005 0.00006 0.00006 0.00013 2.12616 A5 2.03189 -0.00001 -0.00006 0.00003 -0.00002 2.03186 A6 2.12526 -0.00004 -0.00001 -0.00009 -0.00010 2.12516 A7 2.12354 0.00005 0.00004 0.00004 0.00009 2.12363 A8 2.12369 -0.00004 -0.00002 -0.00007 -0.00008 2.12361 A9 2.03595 -0.00001 -0.00003 0.00003 -0.00000 2.03594 A10 2.12430 0.00000 0.00001 -0.00001 0.00000 2.12430 A11 2.10104 0.00001 0.00004 0.00000 0.00005 2.10108 A12 2.05785 -0.00001 -0.00006 0.00001 -0.00005 2.05780 A13 2.11165 -0.00000 0.00000 -0.00001 -0.00000 2.11165 A14 2.07003 0.00000 -0.00001 0.00001 0.00000 2.07003 A15 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10151 A16 2.05713 0.00000 -0.00001 0.00001 0.00001 2.05714 A17 2.14849 0.00000 0.00002 -0.00001 0.00001 2.14850 A18 2.07756 -0.00000 -0.00001 -0.00000 -0.00001 2.07755 A19 2.11219 -0.00000 -0.00000 -0.00001 -0.00001 2.11218 A20 2.06633 -0.00000 -0.00003 -0.00000 -0.00003 2.06630 A21 2.10466 0.00001 0.00004 0.00001 0.00004 2.10471 A22 2.12515 0.00001 0.00002 -0.00001 0.00001 2.12516 A23 2.09947 -0.00000 0.00001 -0.00001 0.00000 2.09948 A24 2.05856 -0.00000 -0.00004 0.00002 -0.00001 2.05855 A25 2.10678 0.00000 -0.00000 0.00000 -0.00000 2.10678 A26 2.07581 0.00000 0.00000 0.00000 0.00000 2.07582 A27 2.10060 -0.00000 0.00000 -0.00001 -0.00000 2.10059 A28 1.93656 0.00000 0.00001 -0.00001 0.00001 1.93657 A29 1.89723 0.00000 0.00002 -0.00002 0.00001 1.89724 A30 1.93644 -0.00000 -0.00001 0.00000 -0.00001 1.93642 A31 1.90931 -0.00000 -0.00000 -0.00000 -0.00000 1.90931 A32 1.87480 -0.00000 -0.00002 0.00001 -0.00001 1.87479 A33 1.90927 0.00000 0.00000 0.00001 0.00001 1.90928 A34 2.11966 0.00000 0.00002 -0.00000 0.00002 2.11968 A35 2.07774 -0.00000 -0.00002 0.00001 -0.00001 2.07774 A36 2.08578 -0.00000 -0.00000 -0.00001 -0.00001 2.08577 A37 2.04565 -0.00000 -0.00003 0.00002 -0.00002 2.04563 A38 2.11847 -0.00001 0.00015 -0.00002 0.00013 2.11860 A39 2.11891 0.00001 -0.00011 0.00000 -0.00011 2.11880 A40 2.11986 -0.00000 0.00001 -0.00001 -0.00001 2.11986 A41 2.08585 0.00000 0.00002 0.00001 0.00003 2.08587 A42 2.07747 -0.00000 -0.00002 0.00000 -0.00002 2.07745 A43 2.12455 0.00001 0.00004 -0.00001 0.00002 2.12457 A44 2.10217 -0.00000 0.00002 -0.00003 -0.00001 2.10217 A45 2.05646 -0.00000 -0.00006 0.00004 -0.00002 2.05644 A46 1.94463 -0.00000 0.00001 -0.00002 -0.00001 1.94462 A47 1.93676 0.00000 0.00003 0.00001 0.00004 1.93680 A48 1.94458 0.00000 0.00001 -0.00001 -0.00000 1.94458 A49 1.87331 0.00000 0.00015 0.00003 0.00018 1.87349 A50 1.88772 -0.00000 -0.00004 -0.00001 -0.00005 1.88768 A51 1.87365 -0.00000 -0.00016 0.00000 -0.00016 1.87349 D1 -3.13965 -0.00001 -0.00023 0.00005 -0.00018 -3.13983 D2 -0.00292 0.00001 0.00035 0.00004 0.00038 -0.00254 D3 -0.00131 -0.00002 -0.00036 0.00008 -0.00028 -0.00160 D4 3.13542 0.00001 0.00021 0.00007 0.00028 3.13570 D5 -0.00140 -0.00001 -0.00014 -0.00000 -0.00014 -0.00154 D6 3.13769 -0.00000 -0.00007 0.00002 -0.00005 3.13764 D7 -3.13982 -0.00001 -0.00001 -0.00003 -0.00004 -3.13986 D8 -0.00073 -0.00000 0.00006 -0.00001 0.00005 -0.00068 D9 0.00000 0.00006 0.00000 0.00000 -0.00000 -0.00000 D10 -3.13933 0.00003 -0.00056 0.00001 -0.00055 -3.13989 D11 -3.13647 0.00003 -0.00061 0.00001 -0.00059 -3.13706 D12 0.00738 0.00000 -0.00117 0.00002 -0.00115 0.00624 D13 0.00286 -0.00001 -0.00034 -0.00003 -0.00037 0.00249 D14 -3.13413 -0.00002 -0.00059 -0.00009 -0.00067 -3.13480 D15 3.13960 0.00001 0.00023 -0.00004 0.00019 3.13979 D16 0.00261 0.00001 -0.00001 -0.00010 -0.00011 0.00250 D17 -3.14022 -0.00001 -0.00018 0.00001 -0.00016 -3.14038 D18 0.00182 -0.00002 -0.00031 0.00001 -0.00029 0.00153 D19 -0.00078 0.00001 0.00036 0.00001 0.00037 -0.00041 D20 3.14126 0.00001 0.00023 0.00001 0.00023 3.14149 D21 3.14029 0.00001 0.00016 0.00000 0.00016 3.14046 D22 -0.00046 0.00001 -0.00008 -0.00004 -0.00012 -0.00058 D23 0.00085 -0.00001 -0.00037 0.00001 -0.00036 0.00049 D24 -3.13990 -0.00002 -0.00061 -0.00004 -0.00065 -3.14055 D25 0.00023 -0.00001 -0.00012 -0.00002 -0.00014 0.00009 D26 -3.14145 -0.00000 -0.00009 0.00002 -0.00007 -3.14152 D27 3.14139 -0.00000 0.00000 -0.00001 -0.00001 3.14138 D28 -0.00029 -0.00000 0.00004 0.00002 0.00005 -0.00024 D29 0.00027 -0.00000 -0.00011 0.00001 -0.00010 0.00017 D30 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 D31 -3.14123 -0.00001 -0.00014 -0.00003 -0.00017 -3.14140 D32 -0.00004 -0.00000 -0.00003 -0.00002 -0.00006 -0.00010 D33 -0.00020 0.00000 0.00010 0.00001 0.00011 -0.00009 D34 3.14104 0.00001 0.00019 0.00002 0.00022 3.14126 D35 -3.14140 -0.00000 -0.00001 0.00001 -0.00000 -3.14140 D36 -0.00017 0.00000 0.00009 0.00002 0.00011 -0.00006 D37 3.14109 -0.00000 0.00001 0.00003 0.00004 3.14113 D38 -0.00064 -0.00000 0.00000 0.00003 0.00004 -0.00061 D39 -0.00091 0.00000 0.00012 0.00003 0.00015 -0.00075 D40 3.14054 0.00000 0.00011 0.00004 0.00015 3.14069 D41 -0.00038 0.00001 0.00015 -0.00001 0.00013 -0.00025 D42 3.14039 0.00001 0.00038 0.00003 0.00041 3.14081 D43 3.14157 0.00000 0.00005 -0.00003 0.00002 -3.14159 D44 -0.00084 0.00001 0.00029 0.00001 0.00030 -0.00054 D45 1.04111 -0.00000 -0.00003 -0.00002 -0.00005 1.04107 D46 3.14140 -0.00000 -0.00001 -0.00003 -0.00004 3.14136 D47 -1.04162 0.00000 -0.00000 -0.00003 -0.00003 -1.04165 D48 -2.10062 -0.00000 -0.00004 -0.00001 -0.00005 -2.10067 D49 -0.00033 -0.00000 -0.00002 -0.00003 -0.00004 -0.00038 D50 2.09983 0.00000 -0.00001 -0.00002 -0.00004 2.09979 D51 0.00569 -0.00000 -0.00009 -0.00004 -0.00013 0.00556 D52 -3.11686 -0.00000 -0.00007 -0.00015 -0.00022 -3.11708 D53 -3.13338 -0.00001 -0.00015 -0.00007 -0.00022 -3.13360 D54 0.02725 -0.00001 -0.00014 -0.00017 -0.00031 0.02694 D55 -0.00575 0.00000 0.00009 0.00005 0.00014 -0.00560 D56 3.13306 0.00001 0.00020 0.00009 0.00029 3.13335 D57 3.11680 0.00000 0.00008 0.00016 0.00024 3.11704 D58 -0.02758 0.00001 0.00019 0.00020 0.00038 -0.02719 D59 -0.53701 -0.00000 0.00936 0.00003 0.00938 -0.52763 D60 1.54938 0.00000 0.00957 0.00006 0.00963 1.55901 D61 -2.64702 0.00000 0.00939 0.00006 0.00945 -2.63757 D62 2.62442 -0.00000 0.00937 -0.00008 0.00929 2.63370 D63 -1.57238 0.00000 0.00959 -0.00005 0.00953 -1.56284 D64 0.51441 0.00000 0.00941 -0.00005 0.00936 0.52376 D65 0.00151 0.00001 0.00013 -0.00002 0.00011 0.00163 D66 3.13862 0.00001 0.00037 0.00004 0.00041 3.13903 D67 -3.13731 0.00000 0.00002 -0.00005 -0.00003 -3.13734 D68 -0.00020 0.00001 0.00026 0.00001 0.00026 0.00006 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.015348 0.001800 NO RMS Displacement 0.002463 0.001200 NO Predicted change in Energy=-5.490689D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057389 0.391887 1.957101 2 6 0 0.074789 -0.036491 1.248515 3 6 0 1.425330 -0.067684 1.872286 4 6 0 1.632266 0.330536 3.201732 5 6 0 2.890644 0.303132 3.783352 6 6 0 4.007329 -0.125103 3.061674 7 6 0 3.814703 -0.524350 1.735618 8 6 0 2.558835 -0.495882 1.158288 9 1 0 2.466875 -0.814706 0.129629 10 1 0 4.674361 -0.857493 1.168352 11 6 0 5.383828 -0.173500 3.640935 12 8 0 6.326423 -0.554898 2.972302 13 6 0 5.590376 0.261159 5.079025 14 1 0 4.996741 -0.352143 5.761940 15 1 0 6.644848 0.159522 5.326142 16 1 0 5.282776 1.300434 5.221221 17 1 0 2.992759 0.621527 4.813013 18 1 0 0.803128 0.670574 3.805884 19 6 0 -2.316103 0.418343 1.374527 20 6 0 -2.514623 0.020567 0.052109 21 6 0 -1.394963 -0.411797 -0.658761 22 6 0 -0.135031 -0.439175 -0.078499 23 1 0 0.691231 -0.787270 -0.682478 24 1 0 -1.507901 -0.736932 -1.687487 25 6 0 -3.876470 0.079341 -0.588737 26 1 0 -4.669691 -0.068321 0.146466 27 1 0 -4.045817 1.052654 -1.060507 28 1 0 -3.985326 -0.681342 -1.363955 29 1 0 -3.162427 0.754251 1.964199 30 1 0 -0.971193 0.711478 2.986362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402651 0.000000 3 C 2.526320 1.487960 0.000000 4 C 2.964307 2.524975 1.403149 0.000000 5 C 4.350866 3.803917 2.436560 1.386560 0.000000 6 C 5.209484 4.331312 2.843354 2.422425 1.396849 7 C 4.962441 3.802924 2.436458 2.764661 2.394123 8 C 3.808321 2.527779 1.406407 2.391058 2.763961 9 H 4.149212 2.753108 2.163264 3.383189 3.844325 10 H 5.919125 4.672958 3.416947 3.847127 3.371487 11 C 6.681634 5.824804 4.336937 3.810665 2.542327 12 O 7.513169 6.505622 5.046596 4.782441 3.632987 13 C 7.345494 6.721838 5.266776 4.381287 2.994843 14 H 7.189080 6.685526 5.288223 4.282570 2.963079 15 H 8.410047 7.735059 6.262916 5.446865 4.061388 16 H 7.188715 6.685274 5.288384 4.283136 2.963844 17 H 4.961115 4.653298 3.402899 2.128813 1.082591 18 H 2.637648 2.751464 2.161241 1.080785 2.119728 19 C 1.387247 2.437030 3.805562 4.351552 5.738112 20 C 2.427016 2.853016 4.340975 5.216598 6.574111 21 C 2.757281 2.436950 3.805084 4.961711 6.213688 22 C 2.384340 1.402549 2.525528 3.804695 4.961816 23 H 3.378678 2.161575 2.753820 4.149955 5.096081 24 H 3.841903 3.408171 4.660871 5.908011 7.096408 25 C 3.811325 4.359055 5.846994 6.691557 8.059720 26 H 4.066807 4.870895 6.334645 7.014870 8.397832 27 H 4.298054 4.847392 6.307921 7.136439 8.493482 28 H 4.555661 4.870869 6.334432 7.309360 8.645399 29 H 2.136011 3.408379 4.661710 4.969920 6.336600 30 H 1.081178 2.161861 2.755282 2.639981 3.964306 6 7 8 9 10 6 C 0.000000 7 C 1.398187 0.000000 8 C 2.420431 1.382506 0.000000 9 H 3.383110 2.116635 1.080854 0.000000 10 H 2.136819 1.082491 2.146233 2.440035 0.000000 11 C 1.494201 2.493087 3.774659 4.609667 2.661739 12 O 2.360277 2.799832 4.181967 4.800458 2.464773 13 C 2.593249 3.866318 5.013534 5.950652 4.169392 14 H 2.884774 4.199778 5.211300 6.191697 4.632532 15 H 3.487884 4.622690 5.873335 6.738570 4.712150 16 H 2.884885 4.199346 5.210952 6.190914 4.631691 17 H 2.157312 3.385112 3.846284 4.926805 4.277714 18 H 3.384355 3.844923 3.384212 4.299880 4.927273 19 C 6.567160 6.213359 4.964633 5.093826 7.108928 20 C 7.184327 6.572025 5.218269 5.051635 7.327926 21 C 6.565713 5.734661 4.352156 3.962032 6.354030 22 C 5.207539 4.347260 2.964755 2.637092 4.985968 23 H 5.045161 3.958837 2.638423 1.952738 4.392702 24 H 7.303877 6.331899 4.969395 4.371133 6.811073 25 C 8.690316 8.057370 6.692991 6.446193 8.779621 26 H 9.153815 8.643975 7.311510 7.175511 9.432834 27 H 9.123192 8.490761 7.137397 6.878852 9.200977 28 H 9.153039 8.394787 7.015850 6.624159 9.024068 29 H 7.306375 7.097000 5.911444 6.125057 8.040295 30 H 5.048882 5.098669 4.154596 4.723396 6.135072 11 12 13 14 15 11 C 0.000000 12 O 1.216971 0.000000 13 C 1.516474 2.376130 0.000000 14 H 2.163426 3.096973 1.093121 0.000000 15 H 2.130962 2.480394 1.087800 1.779882 0.000000 16 H 2.163330 3.096626 1.093129 1.762159 1.779868 17 H 2.779036 3.985662 2.635951 2.421660 3.716787 18 H 4.660739 5.718691 4.970539 4.739040 6.057892 19 C 8.048343 8.842700 8.732721 8.562752 9.796984 20 C 8.677723 9.328601 9.540377 9.442546 10.570272 21 C 8.030951 8.533751 9.064768 9.059958 10.039125 22 C 6.660523 7.146409 7.737622 7.775177 8.691107 23 H 6.410077 6.720625 7.635165 7.762556 8.511492 24 H 8.729574 9.117203 9.857353 9.897090 10.791753 25 C 10.183672 10.825077 11.035296 10.920218 12.070227 26 H 10.644042 11.363830 11.388928 11.182755 12.445873 27 H 10.607790 11.244159 11.453232 11.414337 12.485082 28 H 10.634278 11.187103 11.579912 11.470147 12.588290 29 H 8.758461 9.631636 9.303593 9.067467 10.384556 30 H 6.449646 7.406693 6.901899 6.667185 7.986445 16 17 18 19 20 16 H 0.000000 17 H 2.423164 0.000000 18 H 4.739952 2.410643 0.000000 19 C 8.562599 6.328388 3.962918 0.000000 20 C 9.442310 7.304699 5.051813 1.395143 0.000000 21 C 9.060801 7.089441 5.092758 2.381572 1.394960 22 C 7.775982 5.902122 4.147302 2.757480 2.427114 23 H 7.764951 6.122268 4.720512 3.837815 3.386698 24 H 9.899212 8.022334 6.123647 3.371020 2.147903 25 C 10.915057 8.755523 6.446774 2.530627 1.506242 26 H 11.255142 8.998094 6.624881 2.698954 2.158963 27 H 11.249184 9.177454 6.880408 3.053465 2.155845 28 H 11.540784 9.409892 7.175249 3.390412 2.158907 29 H 9.067963 6.783780 4.373149 1.084810 2.148030 30 H 6.667352 4.365508 1.954866 2.119605 3.386647 21 22 23 24 25 21 C 0.000000 22 C 1.387402 0.000000 23 H 2.119846 1.081050 0.000000 24 H 1.084779 2.135948 2.418420 0.000000 25 C 2.530612 3.811505 4.650128 2.735630 0.000000 26 H 3.389721 4.555358 5.472067 3.715823 1.091571 27 H 3.055002 4.299318 5.095865 3.168081 1.094798 28 H 2.698135 4.066426 4.727136 2.499080 1.091536 29 H 3.370981 3.842136 4.922588 4.277370 2.735479 30 H 3.837740 3.378837 4.297707 4.922480 4.649900 26 27 28 29 30 26 H 0.000000 27 H 1.761416 0.000000 28 H 1.767914 1.761386 0.000000 29 H 2.500525 3.165165 3.716813 0.000000 30 H 4.727789 5.093806 5.472678 2.418296 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2434200 0.2019149 0.1856697 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3105952784 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= -0.000083 0.000633 0.000075 Rot= 1.000000 -0.000112 -0.000005 -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) = -655.456382410 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0043 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 0.000010419 0.000044179 -0.000014845 2 6 -0.000016998 -0.000089373 0.000027599 3 6 0.000017638 0.000089662 -0.000027459 4 6 -0.000007865 -0.000046036 0.000014400 5 6 -0.000000691 -0.000001161 0.000000596 6 6 -0.000000114 0.000001110 0.000001198 7 6 -0.000000443 0.000000662 -0.000001514 8 6 -0.000000879 0.000002132 0.000000123 9 1 0.000002040 0.000001018 0.000000783 10 1 0.000000641 0.000002131 0.000000454 11 6 -0.000000702 0.000000184 -0.000000645 12 8 0.000000620 0.000001296 0.000000236 13 6 -0.000000186 0.000000199 0.000001603 14 1 -0.000000218 -0.000001056 0.000000161 15 1 -0.000000482 -0.000000312 0.000000476 16 1 -0.000000972 -0.000000629 0.000001090 17 1 -0.000000182 -0.000001027 0.000000581 18 1 0.000000292 -0.000001320 0.000000187 19 6 0.000000768 -0.000000872 0.000000883 20 6 -0.000000428 -0.000001371 -0.000001469 21 6 0.000001318 0.000000339 0.000000376 22 6 -0.000002816 0.000001170 -0.000001069 23 1 -0.000000934 0.000002491 -0.000000701 24 1 0.000000445 0.000001050 -0.000000802 25 6 0.000000720 -0.000001445 0.000000544 26 1 0.000000929 -0.000000811 -0.000000811 27 1 -0.000000425 0.000000687 -0.000000395 28 1 0.000000339 0.000000779 -0.000001259 29 1 -0.000000394 -0.000002217 -0.000000313 30 1 -0.000001440 -0.000001457 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089662 RMS 0.000015950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044280 RMS 0.000005688 Search for a local minimum. Step number 6 out of a maximum of 160 on scan point 31 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.27D-08 DEPred=-5.49D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 2.32D-02 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00419 0.00864 0.01362 Eigenvalues --- 0.01590 0.01671 0.01769 0.01823 0.02078 Eigenvalues --- 0.02123 0.02153 0.02165 0.02264 0.02337 Eigenvalues --- 0.02356 0.02496 0.02545 0.02622 0.02633 Eigenvalues --- 0.02712 0.03559 0.06480 0.06727 0.06847 Eigenvalues --- 0.07030 0.12470 0.12599 0.12948 0.13038 Eigenvalues --- 0.14396 0.14483 0.14813 0.14975 0.15538 Eigenvalues --- 0.15790 0.15932 0.15989 0.16071 0.16173 Eigenvalues --- 0.18605 0.20052 0.20202 0.20644 0.22092 Eigenvalues --- 0.22395 0.22811 0.22986 0.23309 0.25734 Eigenvalues --- 0.27887 0.29201 0.29514 0.30796 0.31915 Eigenvalues --- 0.33048 0.33604 0.34041 0.34197 0.34417 Eigenvalues --- 0.34559 0.34650 0.34974 0.35269 0.35337 Eigenvalues --- 0.35391 0.35588 0.35714 0.35902 0.36019 Eigenvalues --- 0.36455 0.41275 0.42246 0.42828 0.44126 Eigenvalues --- 0.45139 0.45610 0.45724 0.47341 0.48166 Eigenvalues --- 0.50332 0.52972 0.888021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.77D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41368 0.41239 0.40663 0.40614 0.40533 D62 A39 A38 A49 A51 1 0.40485 -0.00732 0.00724 0.00572 -0.00545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.20286328D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.09300 -0.02830 -0.06470 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033984 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 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 2.65063 -0.00000 0.00001 -0.00001 0.00001 2.65063 R2 2.62152 -0.00000 -0.00001 0.00000 -0.00001 2.62151 R3 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R4 2.81184 0.00000 -0.00001 0.00002 0.00001 2.81185 R5 2.65043 0.00000 -0.00001 0.00001 -0.00001 2.65043 R6 2.65157 -0.00000 -0.00000 0.00000 0.00000 2.65157 R7 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R8 2.62022 -0.00000 0.00000 -0.00000 -0.00000 2.62022 R9 2.04239 -0.00000 0.00000 -0.00001 -0.00000 2.04238 R10 2.63966 -0.00000 -0.00000 -0.00000 -0.00000 2.63966 R11 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R12 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R13 2.82363 -0.00000 -0.00000 -0.00000 -0.00000 2.82363 R14 2.61256 -0.00000 -0.00000 -0.00000 -0.00000 2.61256 R15 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04252 -0.00000 0.00000 -0.00000 -0.00000 2.04252 R17 2.29974 0.00000 -0.00000 0.00000 0.00000 2.29974 R18 2.86572 0.00000 0.00000 -0.00000 0.00000 2.86572 R19 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.63644 0.00000 0.00001 0.00000 0.00001 2.63645 R23 2.04999 -0.00000 0.00000 -0.00000 0.00000 2.04999 R24 2.63609 -0.00000 -0.00001 -0.00000 -0.00001 2.63608 R25 2.84638 -0.00000 0.00001 -0.00001 -0.00001 2.84638 R26 2.62181 -0.00000 0.00001 -0.00001 0.00001 2.62182 R27 2.04993 0.00000 -0.00000 0.00000 -0.00000 2.04993 R28 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R29 2.06277 -0.00000 0.00001 -0.00000 0.00000 2.06277 R30 2.06887 0.00000 -0.00000 0.00000 0.00000 2.06887 R31 2.06270 -0.00000 -0.00001 0.00000 -0.00001 2.06270 A1 2.12476 0.00000 -0.00000 0.00000 0.00000 2.12476 A2 2.10232 0.00000 -0.00001 0.00002 0.00001 2.10233 A3 2.05611 -0.00000 0.00001 -0.00002 -0.00001 2.05610 A4 2.12616 -0.00000 -0.00000 -0.00001 -0.00001 2.12615 A5 2.03186 -0.00000 0.00000 -0.00001 -0.00001 2.03186 A6 2.12516 0.00000 -0.00000 0.00002 0.00002 2.12517 A7 2.12363 -0.00000 -0.00000 0.00000 -0.00000 2.12363 A8 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A9 2.03594 -0.00000 -0.00000 -0.00000 -0.00000 2.03594 A10 2.12430 0.00000 0.00000 0.00000 0.00000 2.12431 A11 2.10108 -0.00000 -0.00000 0.00001 0.00001 2.10109 A12 2.05780 -0.00000 0.00000 -0.00001 -0.00001 2.05779 A13 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A14 2.07003 0.00000 0.00000 -0.00000 0.00000 2.07003 A15 2.10151 -0.00000 -0.00000 0.00000 0.00000 2.10151 A16 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 A17 2.14850 0.00000 -0.00000 0.00000 0.00000 2.14850 A18 2.07755 0.00000 0.00000 -0.00000 -0.00000 2.07755 A19 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A20 2.06630 -0.00000 0.00000 -0.00001 -0.00001 2.06629 A21 2.10471 0.00000 -0.00001 0.00001 0.00001 2.10471 A22 2.12516 0.00000 -0.00000 0.00000 0.00000 2.12516 A23 2.09948 0.00000 0.00000 0.00001 0.00001 2.09949 A24 2.05855 -0.00000 -0.00000 -0.00001 -0.00001 2.05854 A25 2.10678 0.00000 0.00000 0.00000 0.00000 2.10678 A26 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07582 A27 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A28 1.93657 0.00000 -0.00000 0.00000 0.00000 1.93657 A29 1.89724 -0.00000 -0.00000 0.00000 0.00000 1.89724 A30 1.93642 -0.00000 0.00000 -0.00001 -0.00000 1.93642 A31 1.90931 0.00000 0.00000 0.00000 0.00000 1.90931 A32 1.87479 0.00000 0.00000 -0.00001 -0.00000 1.87479 A33 1.90928 0.00000 0.00000 0.00000 0.00000 1.90928 A34 2.11968 0.00000 -0.00000 0.00001 0.00000 2.11968 A35 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A36 2.08577 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A37 2.04563 -0.00000 0.00000 -0.00001 -0.00000 2.04563 A38 2.11860 -0.00000 -0.00002 -0.00000 -0.00002 2.11857 A39 2.11880 0.00000 0.00002 0.00001 0.00003 2.11883 A40 2.11986 -0.00000 -0.00000 0.00000 0.00000 2.11986 A41 2.08587 -0.00000 -0.00000 0.00000 0.00000 2.08587 A42 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A43 2.12457 0.00000 -0.00000 0.00001 0.00001 2.12458 A44 2.10217 0.00000 -0.00000 0.00001 0.00001 2.10217 A45 2.05644 -0.00000 0.00000 -0.00002 -0.00001 2.05643 A46 1.94462 -0.00000 -0.00000 -0.00000 -0.00000 1.94462 A47 1.93680 0.00000 -0.00000 0.00000 -0.00000 1.93679 A48 1.94458 0.00000 -0.00000 0.00001 0.00001 1.94459 A49 1.87349 0.00000 -0.00002 -0.00000 -0.00002 1.87347 A50 1.88768 0.00000 0.00000 0.00000 0.00000 1.88768 A51 1.87349 -0.00000 0.00002 -0.00001 0.00001 1.87350 D1 -3.13983 -0.00001 -0.00001 0.00003 0.00002 -3.13981 D2 -0.00254 0.00001 -0.00001 0.00002 0.00001 -0.00252 D3 -0.00160 -0.00001 -0.00003 0.00003 0.00001 -0.00159 D4 3.13570 0.00001 -0.00002 0.00003 0.00000 3.13570 D5 -0.00154 -0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13764 -0.00000 -0.00000 -0.00001 -0.00001 3.13763 D7 -3.13986 -0.00000 0.00002 -0.00002 0.00000 -3.13986 D8 -0.00068 -0.00000 0.00001 -0.00001 0.00000 -0.00068 D9 -0.00000 0.00004 -0.00000 0.00000 -0.00000 -0.00000 D10 -3.13989 0.00003 -0.00000 -0.00001 -0.00002 -3.13990 D11 -3.13706 0.00003 -0.00000 0.00001 0.00000 -3.13706 D12 0.00624 0.00001 -0.00001 -0.00001 -0.00001 0.00622 D13 0.00249 -0.00001 0.00001 -0.00002 -0.00001 0.00248 D14 -3.13480 -0.00001 0.00001 -0.00004 -0.00003 -3.13483 D15 3.13979 0.00001 0.00001 -0.00003 -0.00002 3.13977 D16 0.00250 0.00001 0.00002 -0.00005 -0.00003 0.00246 D17 -3.14038 -0.00001 -0.00002 0.00001 -0.00000 -3.14038 D18 0.00153 -0.00001 -0.00003 0.00003 -0.00001 0.00152 D19 -0.00041 0.00001 -0.00001 0.00003 0.00001 -0.00040 D20 3.14149 0.00001 -0.00003 0.00004 0.00001 3.14150 D21 3.14046 0.00001 0.00002 -0.00002 0.00000 3.14046 D22 -0.00058 0.00001 0.00003 -0.00005 -0.00002 -0.00061 D23 0.00049 -0.00001 0.00002 -0.00003 -0.00001 0.00048 D24 -3.14055 -0.00001 0.00002 -0.00006 -0.00004 -3.14059 D25 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D26 -3.14152 -0.00000 0.00000 -0.00001 -0.00001 -3.14153 D27 3.14138 -0.00000 0.00002 -0.00002 0.00000 3.14138 D28 -0.00024 -0.00000 0.00002 -0.00002 -0.00000 -0.00024 D29 0.00017 -0.00000 0.00001 -0.00002 -0.00001 0.00016 D30 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D31 -3.14140 -0.00000 0.00001 -0.00001 -0.00000 -3.14141 D32 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00009 D33 -0.00009 0.00000 -0.00001 0.00001 0.00001 -0.00008 D34 3.14126 0.00000 -0.00001 0.00002 0.00001 3.14127 D35 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D36 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D37 3.14113 -0.00000 0.00000 -0.00001 -0.00001 3.14113 D38 -0.00061 -0.00000 0.00001 -0.00001 -0.00001 -0.00062 D39 -0.00075 0.00000 -0.00000 0.00001 0.00000 -0.00075 D40 3.14069 0.00000 -0.00000 0.00000 0.00000 3.14069 D41 -0.00025 0.00000 -0.00001 0.00001 0.00000 -0.00024 D42 3.14081 0.00000 -0.00001 0.00004 0.00003 3.14084 D43 -3.14159 0.00000 -0.00000 0.00001 0.00000 -3.14159 D44 -0.00054 0.00000 -0.00001 0.00004 0.00003 -0.00051 D45 1.04107 0.00000 0.00000 -0.00001 -0.00001 1.04106 D46 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D47 -1.04165 0.00000 -0.00000 -0.00000 -0.00000 -1.04165 D48 -2.10067 0.00000 0.00000 -0.00001 -0.00001 -2.10068 D49 -0.00038 -0.00000 0.00000 -0.00001 -0.00001 -0.00038 D50 2.09979 -0.00000 -0.00000 -0.00001 -0.00001 2.09979 D51 0.00556 -0.00000 0.00000 0.00000 0.00001 0.00557 D52 -3.11708 0.00000 -0.00001 0.00004 0.00003 -3.11705 D53 -3.13360 -0.00000 0.00001 -0.00000 0.00001 -3.13360 D54 0.02694 -0.00000 -0.00000 0.00003 0.00003 0.02697 D55 -0.00560 0.00000 -0.00000 -0.00000 -0.00001 -0.00561 D56 3.13335 0.00000 -0.00000 -0.00000 -0.00000 3.13335 D57 3.11704 -0.00000 0.00000 -0.00004 -0.00003 3.11701 D58 -0.02719 0.00000 0.00000 -0.00003 -0.00003 -0.02722 D59 -0.52763 -0.00000 -0.00125 -0.00002 -0.00127 -0.52891 D60 1.55901 -0.00000 -0.00128 -0.00002 -0.00130 1.55770 D61 -2.63757 -0.00000 -0.00126 -0.00003 -0.00128 -2.63886 D62 2.63370 0.00000 -0.00126 0.00002 -0.00125 2.63246 D63 -1.56284 0.00000 -0.00129 0.00001 -0.00128 -1.56412 D64 0.52376 0.00000 -0.00126 0.00001 -0.00126 0.52250 D65 0.00163 0.00000 -0.00000 0.00001 0.00001 0.00164 D66 3.13903 0.00000 -0.00001 0.00003 0.00002 3.13905 D67 -3.13734 0.00000 -0.00000 0.00001 0.00001 -3.13733 D68 0.00006 0.00000 -0.00001 0.00003 0.00002 0.00008 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002214 0.001800 NO RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-4.403128D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057365 0.391951 1.957054 2 6 0 0.074801 -0.036497 1.248484 3 6 0 1.425344 -0.067693 1.872267 4 6 0 1.632283 0.330593 3.201693 5 6 0 2.890654 0.303186 3.783329 6 6 0 4.007332 -0.125121 3.061686 7 6 0 3.814704 -0.524445 1.735652 8 6 0 2.558842 -0.495974 1.158310 9 1 0 2.466888 -0.814889 0.129679 10 1 0 4.674359 -0.857652 1.168421 11 6 0 5.383824 -0.173527 3.640961 12 8 0 6.326414 -0.554994 2.972359 13 6 0 5.590375 0.261213 5.079026 14 1 0 4.996711 -0.352023 5.761975 15 1 0 6.644841 0.159553 5.326159 16 1 0 5.282809 1.300509 5.221152 17 1 0 2.992768 0.621638 4.812972 18 1 0 0.803155 0.670691 3.805824 19 6 0 -2.316079 0.418394 1.374493 20 6 0 -2.514626 0.020547 0.052093 21 6 0 -1.394986 -0.411880 -0.658756 22 6 0 -0.135045 -0.439245 -0.078502 23 1 0 0.691198 -0.787374 -0.682484 24 1 0 -1.507939 -0.737073 -1.687461 25 6 0 -3.876484 0.079361 -0.588718 26 1 0 -4.669649 -0.069492 0.146308 27 1 0 -4.046303 1.053120 -1.059400 28 1 0 -3.984960 -0.680511 -1.364778 29 1 0 -3.162392 0.754351 1.964156 30 1 0 -0.971166 0.711600 2.986295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402654 0.000000 3 C 2.526323 1.487967 0.000000 4 C 2.964304 2.524982 1.403149 0.000000 5 C 4.350863 3.803926 2.436563 1.386560 0.000000 6 C 5.209484 4.331323 2.843356 2.422423 1.396848 7 C 4.962444 3.802933 2.436457 2.764657 2.394122 8 C 3.808327 2.527787 1.406406 2.391054 2.763961 9 H 4.149231 2.753125 2.163268 3.383188 3.844323 10 H 5.919131 4.672969 3.416948 3.847123 3.371482 11 C 6.681634 5.824814 4.336939 3.810664 2.542327 12 O 7.513171 6.505632 5.046598 4.782439 3.632987 13 C 7.345492 6.721848 5.266779 4.381288 2.994844 14 H 7.189072 6.685533 5.288225 4.282567 2.963075 15 H 8.410045 7.735069 6.262919 5.446866 4.061389 16 H 7.188715 6.685284 5.288387 4.283140 2.963848 17 H 4.961109 4.653305 3.402901 2.128813 1.082592 18 H 2.637647 2.751473 2.161243 1.080784 2.119721 19 C 1.387241 2.437029 3.805563 4.351544 5.738103 20 C 2.427019 2.853022 4.340988 5.216604 6.574119 21 C 2.757280 2.436955 3.805103 4.961722 6.213706 22 C 2.384334 1.402545 2.525543 3.804705 4.961834 23 H 3.378675 2.161573 2.753846 4.149979 5.096117 24 H 3.841901 3.408173 4.660889 5.908023 7.096428 25 C 3.811312 4.359058 5.847004 6.691550 8.059717 26 H 4.066980 4.870902 6.334657 7.014969 8.397915 27 H 4.297660 4.847379 6.307917 7.136196 8.493278 28 H 4.555826 4.870888 6.334461 7.309474 8.645503 29 H 2.136006 3.408378 4.661708 4.969907 6.336584 30 H 1.081177 2.161870 2.755288 2.639982 3.964305 6 7 8 9 10 6 C 0.000000 7 C 1.398188 0.000000 8 C 2.420433 1.382506 0.000000 9 H 3.383106 2.116628 1.080853 0.000000 10 H 2.136816 1.082491 2.146236 2.440029 0.000000 11 C 1.494200 2.493087 3.774659 4.609659 2.661732 12 O 2.360278 2.799833 4.181968 4.800449 2.464767 13 C 2.593249 3.866318 5.013536 5.950647 4.169386 14 H 2.884773 4.199779 5.211301 6.191688 4.632527 15 H 3.487884 4.622691 5.873336 6.738563 4.712143 16 H 2.884884 4.199344 5.210953 6.190913 4.631684 17 H 2.157311 3.385111 3.846284 4.926803 4.277710 18 H 3.384347 3.844917 3.384209 4.299883 4.927266 19 C 6.567157 6.213363 4.964641 5.093852 7.108937 20 C 7.184344 6.572046 5.218293 5.051678 7.327955 21 C 6.565741 5.734695 4.352190 3.962085 6.354073 22 C 5.207566 4.347290 2.964785 2.637139 4.986006 23 H 5.045209 3.958889 2.638471 1.952804 4.392763 24 H 7.303909 6.331938 4.969431 4.371190 6.811124 25 C 8.690328 8.057397 6.693021 6.446250 8.779661 26 H 9.153825 8.643913 7.311437 7.175378 9.432730 27 H 9.123192 8.490963 7.137637 6.879318 9.201314 28 H 9.153074 8.394747 7.015794 6.624032 9.023984 29 H 7.306365 7.096999 5.911447 6.125080 8.040299 30 H 5.048883 5.098672 4.154602 4.723413 6.135077 11 12 13 14 15 11 C 0.000000 12 O 1.216972 0.000000 13 C 1.516475 2.376131 0.000000 14 H 2.163428 3.096977 1.093121 0.000000 15 H 2.130962 2.480393 1.087799 1.779881 0.000000 16 H 2.163328 3.096623 1.093129 1.762158 1.779870 17 H 2.779037 3.985663 2.635954 2.421654 3.716789 18 H 4.660731 5.718685 4.970532 4.739027 6.057885 19 C 8.048339 8.842700 8.732714 8.562735 9.796976 20 C 8.677738 9.328621 9.540388 9.442549 10.570284 21 C 8.030980 8.533785 9.064793 9.059975 10.039151 22 C 6.660550 7.146440 7.737647 7.775198 8.691132 23 H 6.410127 6.720680 7.635213 7.762604 8.511541 24 H 8.729608 9.117245 9.857382 9.897112 10.791785 25 C 10.183685 10.825100 11.035298 10.920209 12.070231 26 H 10.644047 11.363787 11.388993 11.182756 12.445923 27 H 10.607796 11.244303 11.453076 11.414100 12.484966 28 H 10.634311 11.187088 11.580004 11.470350 12.588368 29 H 8.758449 9.631629 9.303576 9.067439 10.384539 30 H 6.449646 7.406694 6.901897 6.667176 7.986443 16 17 18 19 20 16 H 0.000000 17 H 2.423172 0.000000 18 H 4.739950 2.410635 0.000000 19 C 8.562593 6.328373 3.962909 0.000000 20 C 9.442322 7.304701 5.051816 1.395150 0.000000 21 C 9.060824 7.089453 5.092765 2.381568 1.394952 22 C 7.776002 5.902136 4.147308 2.757471 2.427111 23 H 7.764989 6.122302 4.720529 3.837805 3.386687 24 H 9.899238 8.022349 6.123653 3.371018 2.147896 25 C 10.915055 8.755509 6.446758 2.530613 1.506239 26 H 11.255325 8.998224 6.625066 2.699215 2.158960 27 H 11.248949 9.177115 6.879963 3.052930 2.155843 28 H 11.540816 9.410041 7.175438 3.390629 2.158909 29 H 9.067950 6.783757 4.373134 1.084811 2.148034 30 H 6.667353 4.365503 1.954870 2.119591 3.386645 21 22 23 24 25 21 C 0.000000 22 C 1.387406 0.000000 23 H 2.119841 1.081049 0.000000 24 H 1.084778 2.135951 2.418411 0.000000 25 C 2.530623 3.811514 4.650133 2.735655 0.000000 26 H 3.389509 4.555204 5.471831 3.715479 1.091573 27 H 3.055523 4.299680 5.096410 3.168998 1.094800 28 H 2.697887 4.066271 4.726880 2.498591 1.091531 29 H 3.370976 3.842128 4.922578 4.277367 2.735453 30 H 3.837737 3.378834 4.297711 4.922476 4.649873 26 27 28 29 30 26 H 0.000000 27 H 1.761406 0.000000 28 H 1.767915 1.761390 0.000000 29 H 2.501022 3.164245 3.717156 0.000000 30 H 4.728045 5.093206 5.472912 2.418278 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2434236 0.2019142 0.1856691 Standard basis: 6-311+G(2d,p) (5D, 7F) 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.3099747949 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 516 RedAO= T EigKep= 2.50D-06 NBF= 516 NBsUse= 510 1.00D-06 EigRej= 9.85D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199048/Gau-1583289.chk" B after Tr= 0.000012 -0.000088 -0.000010 Rot= 1.000000 0.000016 0.000001 0.000009 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) = -655.456382410 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0043 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 0.000007619 0.000043335 -0.000013890 2 6 -0.000014371 -0.000089002 0.000028826 3 6 0.000014150 0.000088818 -0.000028988 4 6 -0.000007670 -0.000044931 0.000014350 5 6 -0.000000345 -0.000000769 0.000000634 6 6 -0.000000013 0.000000389 -0.000000094 7 6 0.000000112 0.000001168 0.000000146 8 6 0.000000350 0.000000559 -0.000000404 9 1 0.000000419 0.000001995 -0.000000817 10 1 0.000000438 0.000001837 -0.000000255 11 6 0.000000043 0.000000251 -0.000000265 12 8 -0.000000020 0.000001441 0.000000395 13 6 -0.000000673 0.000000147 0.000001251 14 1 -0.000000205 -0.000001117 0.000000043 15 1 -0.000000346 -0.000000157 0.000000512 16 1 -0.000000732 -0.000000657 0.000001229 17 1 -0.000000426 -0.000001182 0.000000503 18 1 -0.000001313 -0.000001030 0.000000257 19 6 -0.000000237 -0.000000897 -0.000000325 20 6 0.000000558 0.000000171 0.000000139 21 6 0.000000351 0.000000578 -0.000000848 22 6 0.000000533 0.000000960 -0.000000114 23 1 0.000001263 0.000001365 -0.000000332 24 1 0.000000624 0.000001596 -0.000000663 25 6 -0.000000397 -0.000000184 -0.000001069 26 1 0.000000064 -0.000001206 -0.000000477 27 1 0.000000037 -0.000000247 0.000000448 28 1 0.000000694 -0.000000100 -0.000000818 29 1 -0.000000539 -0.000001629 0.000000013 30 1 0.000000031 -0.000001501 0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089002 RMS 0.000015757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043947 RMS 0.000005592 Search for a local minimum. Step number 7 out of a maximum of 160 on scan point 31 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.43D-10 DEPred=-4.40D-10 R= 7.79D-01 Trust test= 7.79D-01 RLast= 3.12D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00005 0.00136 0.00419 0.00847 0.01454 Eigenvalues --- 0.01596 0.01661 0.01756 0.01817 0.02084 Eigenvalues --- 0.02120 0.02153 0.02166 0.02270 0.02340 Eigenvalues --- 0.02350 0.02489 0.02553 0.02618 0.02634 Eigenvalues --- 0.02713 0.03560 0.06485 0.06722 0.06847 Eigenvalues --- 0.07037 0.12468 0.12784 0.12956 0.13216 Eigenvalues --- 0.14398 0.14489 0.14688 0.14930 0.15530 Eigenvalues --- 0.15715 0.15930 0.15975 0.16066 0.16152 Eigenvalues --- 0.18607 0.20054 0.20213 0.20623 0.22071 Eigenvalues --- 0.22297 0.22803 0.22985 0.23322 0.25728 Eigenvalues --- 0.27806 0.29359 0.29601 0.30815 0.31917 Eigenvalues --- 0.33340 0.33746 0.34047 0.34193 0.34421 Eigenvalues --- 0.34552 0.34655 0.34929 0.35268 0.35355 Eigenvalues --- 0.35396 0.35587 0.35718 0.35910 0.36082 Eigenvalues --- 0.36666 0.41042 0.42260 0.42802 0.44121 Eigenvalues --- 0.45446 0.45603 0.46104 0.47648 0.48381 Eigenvalues --- 0.50348 0.51911 0.888121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.26D-05 Eigenvector: D60 D63 D61 D59 D64 1 0.41342 0.41286 0.40609 0.40587 0.40552 D62 A38 A39 A51 A49 1 0.40530 0.00717 -0.00704 -0.00582 0.00567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.95268337D-11. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.77121 0.22879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00007698 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65063 0.00000 -0.00000 0.00000 -0.00000 2.65063 R2 2.62151 0.00000 0.00000 0.00000 0.00000 2.62151 R3 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R4 2.81185 -0.00000 -0.00000 -0.00000 -0.00001 2.81185 R5 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R6 2.65157 -0.00000 -0.00000 -0.00000 -0.00000 2.65157 R7 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R8 2.62022 0.00000 0.00000 -0.00000 -0.00000 2.62022 R9 2.04238 0.00000 0.00000 0.00000 0.00000 2.04239 R10 2.63966 0.00000 0.00000 -0.00000 0.00000 2.63966 R11 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R12 2.64219 0.00000 -0.00000 0.00000 -0.00000 2.64219 R13 2.82363 -0.00000 0.00000 -0.00000 -0.00000 2.82363 R14 2.61256 -0.00000 0.00000 0.00000 0.00000 2.61256 R15 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R16 2.04252 0.00000 0.00000 0.00000 0.00000 2.04252 R17 2.29974 -0.00000 -0.00000 -0.00000 -0.00000 2.29974 R18 2.86572 0.00000 -0.00000 0.00000 0.00000 2.86572 R19 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.63645 0.00000 -0.00000 0.00000 -0.00000 2.63645 R23 2.04999 0.00000 -0.00000 0.00000 0.00000 2.04999 R24 2.63608 0.00000 0.00000 -0.00000 0.00000 2.63608 R25 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R26 2.62182 0.00000 -0.00000 -0.00000 -0.00000 2.62181 R27 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R28 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R29 2.06277 0.00000 -0.00000 -0.00000 -0.00000 2.06277 R30 2.06887 -0.00000 -0.00000 0.00000 -0.00000 2.06887 R31 2.06270 0.00000 0.00000 -0.00000 0.00000 2.06270 A1 2.12476 -0.00000 -0.00000 -0.00000 -0.00000 2.12476 A2 2.10233 -0.00000 -0.00000 0.00000 -0.00000 2.10232 A3 2.05610 0.00000 0.00000 0.00000 0.00000 2.05610 A4 2.12615 -0.00000 0.00000 -0.00000 -0.00000 2.12615 A5 2.03186 0.00000 0.00000 0.00000 0.00000 2.03186 A6 2.12517 -0.00000 -0.00000 0.00000 -0.00000 2.12517 A7 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A8 2.12361 -0.00000 -0.00000 0.00000 0.00000 2.12361 A9 2.03594 0.00000 0.00000 0.00000 0.00000 2.03594 A10 2.12431 -0.00000 -0.00000 0.00000 -0.00000 2.12431 A11 2.10109 -0.00000 -0.00000 -0.00000 -0.00000 2.10108 A12 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 A13 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A14 2.07003 0.00000 -0.00000 0.00000 0.00000 2.07003 A15 2.10151 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A16 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 A17 2.14850 -0.00000 -0.00000 -0.00000 -0.00000 2.14850 A18 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A19 2.11218 -0.00000 -0.00000 0.00000 0.00000 2.11218 A20 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 A21 2.10471 0.00000 -0.00000 0.00000 -0.00000 2.10471 A22 2.12516 -0.00000 -0.00000 -0.00000 -0.00000 2.12516 A23 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A24 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 A25 2.10678 0.00000 -0.00000 0.00000 0.00000 2.10678 A26 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07582 A27 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A28 1.93657 -0.00000 -0.00000 -0.00000 -0.00000 1.93657 A29 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A30 1.93642 0.00000 0.00000 0.00000 0.00000 1.93642 A31 1.90931 0.00000 -0.00000 0.00000 0.00000 1.90931 A32 1.87479 0.00000 0.00000 0.00000 0.00000 1.87479 A33 1.90928 0.00000 -0.00000 0.00000 0.00000 1.90928 A34 2.11968 -0.00000 -0.00000 0.00000 -0.00000 2.11968 A35 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 A36 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A37 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A38 2.11857 0.00000 0.00001 0.00000 0.00001 2.11858 A39 2.11883 -0.00000 -0.00001 -0.00000 -0.00001 2.11882 A40 2.11986 -0.00000 -0.00000 -0.00000 -0.00000 2.11986 A41 2.08587 -0.00000 -0.00000 -0.00000 -0.00000 2.08587 A42 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A43 2.12458 -0.00000 -0.00000 0.00000 -0.00000 2.12458 A44 2.10217 -0.00000 -0.00000 -0.00000 -0.00000 2.10217 A45 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 A46 1.94462 0.00000 0.00000 -0.00000 -0.00000 1.94462 A47 1.93679 -0.00000 0.00000 -0.00000 0.00000 1.93679 A48 1.94459 -0.00000 -0.00000 -0.00000 -0.00000 1.94459 A49 1.87347 0.00000 0.00000 -0.00000 0.00000 1.87348 A50 1.88768 0.00000 -0.00000 0.00000 -0.00000 1.88768 A51 1.87350 0.00000 -0.00000 0.00000 -0.00000 1.87350 D1 -3.13981 -0.00001 -0.00000 -0.00000 -0.00001 -3.13982 D2 -0.00252 0.00001 -0.00000 0.00001 0.00000 -0.00252 D3 -0.00159 -0.00001 -0.00000 -0.00001 -0.00001 -0.00160 D4 3.13570 0.00001 -0.00000 -0.00000 -0.00000 3.13570 D5 -0.00155 -0.00000 0.00000 -0.00000 0.00000 -0.00155 D6 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D7 -3.13986 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D8 -0.00068 -0.00000 -0.00000 0.00000 0.00000 -0.00068 D9 -0.00000 0.00004 0.00000 0.00000 0.00000 -0.00000 D10 -3.13990 0.00003 0.00000 -0.00001 -0.00001 -3.13991 D11 -3.13706 0.00003 -0.00000 -0.00001 -0.00001 -3.13707 D12 0.00622 0.00001 0.00000 -0.00002 -0.00002 0.00621 D13 0.00248 -0.00001 0.00000 -0.00001 -0.00000 0.00248 D14 -3.13483 -0.00001 0.00001 -0.00001 -0.00000 -3.13483 D15 3.13977 0.00001 0.00000 0.00000 0.00001 3.13978 D16 0.00246 0.00001 0.00001 0.00000 0.00001 0.00247 D17 -3.14038 -0.00001 0.00000 -0.00001 -0.00001 -3.14040 D18 0.00152 -0.00001 0.00000 -0.00002 -0.00002 0.00150 D19 -0.00040 0.00001 -0.00000 -0.00000 -0.00001 -0.00041 D20 3.14150 0.00001 -0.00000 -0.00001 -0.00001 3.14149 D21 3.14046 0.00001 -0.00000 0.00001 0.00001 3.14047 D22 -0.00061 0.00001 0.00001 0.00001 0.00002 -0.00059 D23 0.00048 -0.00001 0.00000 0.00000 0.00001 0.00048 D24 -3.14059 -0.00001 0.00001 0.00000 0.00001 -3.14058 D25 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D26 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D27 3.14138 -0.00000 -0.00000 0.00001 0.00001 3.14139 D28 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 D29 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D30 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D31 -3.14141 -0.00000 0.00000 0.00000 0.00001 -3.14140 D32 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D33 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D34 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D35 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D36 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D37 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D38 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D39 -0.00075 0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D40 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D41 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D42 3.14084 0.00000 -0.00001 0.00000 -0.00001 3.14083 D43 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D44 -0.00051 0.00000 -0.00001 -0.00000 -0.00001 -0.00052 D45 1.04106 0.00000 0.00000 0.00000 0.00000 1.04106 D46 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D47 -1.04165 -0.00000 0.00000 -0.00000 -0.00000 -1.04165 D48 -2.10068 0.00000 0.00000 0.00000 0.00000 -2.10068 D49 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D50 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 D51 0.00557 -0.00000 -0.00000 -0.00000 -0.00000 0.00556 D52 -3.11705 -0.00000 -0.00001 -0.00000 -0.00001 -3.11706 D53 -3.13360 -0.00000 -0.00000 -0.00000 -0.00000 -3.13360 D54 0.02697 -0.00000 -0.00001 -0.00000 -0.00001 0.02696 D55 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D56 3.13335 0.00000 0.00000 0.00001 0.00001 3.13335 D57 3.11701 0.00000 0.00001 0.00000 0.00001 3.11702 D58 -0.02722 0.00000 0.00001 0.00001 0.00001 -0.02721 D59 -0.52891 -0.00000 0.00029 0.00000 0.00029 -0.52861 D60 1.55770 -0.00000 0.00030 -0.00000 0.00030 1.55800 D61 -2.63886 -0.00000 0.00029 0.00000 0.00029 -2.63856 D62 2.63246 0.00000 0.00029 -0.00000 0.00029 2.63274 D63 -1.56412 0.00000 0.00029 -0.00000 0.00029 -1.56383 D64 0.52250 0.00000 0.00029 -0.00000 0.00029 0.52279 D65 0.00164 0.00000 -0.00000 0.00000 -0.00000 0.00164 D66 3.13905 0.00000 -0.00001 0.00000 -0.00000 3.13905 D67 -3.13733 0.00000 -0.00000 -0.00000 -0.00000 -3.13734 D68 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-6.084924D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4027 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0812 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = 0.0 ! ! R5 R(2,22) 1.4025 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4031 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4064 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0808 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3982 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4942 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3825 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0809 -DE/DX = 0.0 ! ! R17 R(11,12) 1.217 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0848 -DE/DX = 0.0 ! ! R24 R(20,21) 1.395 -DE/DX = 0.0 ! ! R25 R(20,25) 1.5062 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3874 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.081 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0948 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 121.7396 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.4544 -DE/DX = 0.0 ! ! A3 A(19,1,30) 117.8057 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8194 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.4167 -DE/DX = 0.0 ! ! A6 A(3,2,22) 121.7635 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6751 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.6741 -DE/DX = 0.0 ! ! A9 A(4,3,8) 116.6507 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.7138 -DE/DX = 0.0 ! ! A11 A(3,4,18) 120.3835 -DE/DX = 0.0 ! ! A12 A(5,4,18) 117.9027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9886 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.604 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4074 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.8654 -DE/DX = 0.0 ! ! A17 A(5,6,11) 123.0998 -DE/DX = 0.0 ! ! A18 A(7,6,11) 119.0347 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.019 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3898 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.5912 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.7625 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.2918 -DE/DX = 0.0 ! ! A24 A(7,8,9) 117.9457 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.7095 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9355 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3551 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9571 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.704 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9487 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.3952 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4175 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.3936 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.4487 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.0456 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.5055 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.2059 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.3852 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.3998 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.4589 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.5117 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.0293 -DE/DX = 0.0 ! ! A43 A(2,22,21) 121.7293 -DE/DX = 0.0 ! ! A44 A(2,22,23) 120.4457 -DE/DX = 0.0 ! ! A45 A(21,22,23) 117.8246 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4184 -DE/DX = 0.0 ! ! A47 A(20,25,27) 110.9701 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4168 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.342 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.1561 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3436 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.8979 -DE/DX = 0.0 ! ! D2 D(19,1,2,22) -0.1445 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -0.0911 -DE/DX = 0.0 ! ! D4 D(30,1,2,22) 179.6622 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) -0.0889 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) 179.7728 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) -179.9006 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -0.0389 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -179.9032 -DE/DX = 0.0 ! ! D11 D(22,2,3,4) -179.7402 -DE/DX = 0.0 ! ! D12 D(22,2,3,8) 0.3567 -DE/DX = 0.0 ! ! D13 D(1,2,22,21) 0.1421 -DE/DX = 0.0 ! ! D14 D(1,2,22,23) -179.6123 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) 179.8956 -DE/DX = 0.0 ! ! D16 D(3,2,22,23) 0.1412 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -179.9307 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) 0.0869 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.0229 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) 179.9947 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 179.9351 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) -0.0349 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.0273 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -179.9427 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0052 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) -179.9964 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) 179.988 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) -0.0136 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0091 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.993 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.9893 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) -0.0054 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0048 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.9814 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) -179.9893 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.0032 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) 179.9733 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0353 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.0429 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.9484 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.014 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 179.9566 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.9999 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) -0.0292 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.6484 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9866 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6824 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3602 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.022 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.309 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3191 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.5939 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.542 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 1.5451 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.3215 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.5275 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.5913 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.5597 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -30.304 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 89.2498 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -151.1954 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 150.8287 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.6175 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 29.9373 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.0938 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.8544 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.7559 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -655.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.456379 -0.457251 -0.458503 -0.459115 -0.458805 R1 1.402648 1.402010 1.400919 1.399784 1.398625 R2 1.387259 1.387387 1.387720 1.388227 1.388913 R3 1.081178 1.081834 1.082744 1.083443 1.083866 R4 1.487954 1.485345 1.482152 1.480813 1.481697 R5 1.402551 1.402131 1.401078 1.399871 1.398841 R6 1.403150 1.402478 1.401392 1.400301 1.399272 R7 1.406406 1.405962 1.404897 1.403665 1.402486 R8 1.386571 1.386737 1.387061 1.387491 1.388017 R9 1.080791 1.081432 1.082337 1.083028 1.083446 R10 1.396852 1.397153 1.397576 1.397845 1.397884 R11 1.082602 1.082577 1.082560 1.082544 1.082520 R12 1.398186 1.398543 1.398992 1.399251 1.399254 R13 1.494206 1.494470 1.494935 1.495429 1.496111 R14 1.382509 1.382579 1.382862 1.383325 1.383921 R15 1.082492 1.082490 1.082487 1.082489 1.082489 R16 1.080852 1.081599 1.082536 1.083177 1.083522 R17 1.216968 1.216930 1.216839 1.216746 1.216562 R18 1.516467 1.516482 1.516493 1.516477 1.516404 R19 1.093125 1.093122 1.093121 1.093120 1.093112 R20 1.087799 1.087801 1.087797 1.087790 1.087788 R21 1.093123 1.093124 1.093108 1.093100 1.093095 R22 1.395139 1.395465 1.395853 1.396020 1.395894 R23 1.084810 1.084813 1.084819 1.084831 1.084816 R24 1.394965 1.395292 1.395723 1.396023 1.396225 R25 1.506232 1.506376 1.506709 1.507059 1.507391 R26 1.387400 1.387493 1.387790 1.388214 1.388637 R27 1.084782 1.084774 1.084775 1.084786 1.084821 R28 1.081055 1.081790 1.082743 1.083400 1.083776 R29 1.091564 1.091583 1.091580 1.091576 1.091483 R30 1.094812 1.094784 1.094766 1.094747 1.094702 R31 1.091530 1.091550 1.091542 1.091523 1.091619 A1 121.740220 121.576091 121.321770 121.109296 120.961467 A2 120.453414 120.223096 119.905665 119.666708 119.524021 A3 117.806095 118.179655 118.744631 119.206255 119.507115 A4 121.820049 121.781700 121.567050 121.282761 121.063944 A5 116.416401 116.689352 117.152531 117.560431 117.849790 A6 121.763046 121.466223 121.242070 121.154946 121.074441 A7 121.676875 121.641093 121.428467 121.143531 120.923797 A8 121.672689 121.381112 121.151446 121.053566 120.969632 A9 116.650362 116.930133 117.392711 117.802377 118.092648 A10 121.713970 121.547678 121.296013 121.088346 120.949111 A11 120.384450 120.156562 119.842329 119.595611 119.439602 A12 117.901576 118.270359 118.829979 119.295588 119.602049 A13 120.988357 120.949126 120.874644 120.795139 120.727259 A14 118.604145 118.659405 118.745432 118.826428 118.882252 A15 120.407498 120.391133 120.378602 120.375958 120.387391 A16 117.865299 117.989298 118.181878 118.349039 118.469104 A17 123.100694 123.039538 122.939319 122.850953 122.795194 A18 119.034007 118.970856 118.878619 118.799994 118.735663 A19 121.019203 120.955723 120.875267 120.815158 120.772521 A20 118.390666 118.376111 118.356383 118.343126 118.341822 A21 120.590130 120.665257 120.764519 120.839166 120.884567 A22 121.762801 121.618243 121.374072 121.149832 120.986801 A23 120.291432 120.018282 119.689379 119.466144 119.341080 A24 117.945759 118.350473 118.916639 119.365551 119.658402 A25 120.709601 120.706297 120.706505 120.705449 120.696075 A26 118.932927 118.944892 118.955122 118.966779 118.967909 A27 120.357472 120.348811 120.338373 120.327771 120.336015 A28 110.949516 110.953650 110.954569 110.956016 110.958721 A29 108.707839 108.699983 108.694051 108.687020 108.689411 A30 110.949787 110.956852 110.961233 110.964949 110.956488 A31 109.394992 109.391909 109.391103 109.393432 109.395394 A32 107.417367 107.418819 107.419735 107.418244 107.416913 A33 109.396564 109.394815 109.395401 109.396579 109.399407 A34 121.448193 121.413552 121.349485 121.288211 121.244113 A35 119.045155 119.099283 119.180178 119.241593 119.283296 A36 119.506505 119.487156 119.470033 119.469414 119.471491 A37 117.205702 117.320974 117.499956 117.644514 117.737529 A38 121.390224 121.328651 121.238870 121.168927 121.153857 A39 121.394623 121.343646 121.253523 121.177098 121.097606 A40 121.459345 121.402490 121.334584 121.290992 121.264680 A41 119.511729 119.499340 119.483231 119.471227 119.470957 A42 119.028757 119.094204 119.177834 119.235143 119.263270 A43 121.729151 121.583705 121.333196 121.104714 120.938843 A44 120.446993 120.177591 119.858590 119.648081 119.532682 A45 117.823411 118.220769 118.781248 119.221523 119.508274 A46 111.423111 111.430281 111.432179 111.431950 111.425797 A47 110.965816 110.971073 110.979749 110.986087 111.000743 A48 111.416193 111.405948 111.402867 111.402773 111.400514 A49 107.341365 107.345719 107.347998 107.348627 107.377471 A50 108.159402 108.157050 108.145390 108.131841 108.114087 A51 107.341152 107.336911 107.338514 107.345231 107.327835 D1 -179.894085 -178.438532 -178.799340 -179.841430 179.130541 D2 -0.148254 -1.279495 -1.025411 -0.332418 0.368432 D3 -0.087580 3.265355 3.147423 1.702972 0.124871 D4 179.658252 -179.575607 -179.078648 -178.788016 -178.637238 D5 -0.089777 0.478957 0.447372 0.199907 -0.080202 D6 179.770171 -179.487151 -179.350722 -179.476500 -179.696523 D7 -179.901202 178.808712 178.522653 178.662495 178.925635 D8 -0.041254 -1.157396 -1.275441 -1.013912 -0.690687 D9 -0.000002 12.000142 24.000079 36.000071 47.999931 D10 -179.897630 -165.411550 -154.046950 -143.730322 -133.383320 D11 -179.732276 -165.023858 -153.683165 -143.491297 -133.277969 D12 0.370095 17.564449 28.269806 36.778311 45.338781 D13 0.146555 1.224282 0.866679 0.078186 -0.673426 D14 -179.605384 -177.207567 -177.221274 -178.063983 -179.030398 D15 179.892544 178.392943 178.648306 179.587861 -179.435399 D16 0.140605 -0.038905 0.560353 1.445692 2.207629 D17 -179.932487 -178.600458 -178.920216 -179.849847 179.215442 D18 0.090051 3.264742 3.151158 1.806975 0.325578 D19 -0.029968 -1.078850 -0.802618 -0.110958 0.559882 D20 179.992571 -179.213650 -178.731244 -178.454136 -178.329982 D21 179.931841 178.664271 178.969804 179.852154 -179.241871 D22 -0.035584 -0.002169 0.610671 1.425641 2.110037 D23 0.029317 1.135774 0.846680 0.113018 -0.586956 D24 -179.938108 -177.530667 -177.512452 -178.313495 -179.235049 D25 0.012123 0.434139 0.319047 0.035075 -0.244373 D26 -179.988296 -179.356037 -179.264278 -179.394810 -179.606504 D27 179.990123 178.602976 178.268149 178.383146 178.643707 D28 -0.010296 -1.187201 -1.315176 -1.046739 -0.718425 D29 0.007667 0.200297 0.150075 0.041595 -0.059931 D30 -179.998949 179.995798 179.991855 179.997257 -179.987412 D31 -179.991907 179.986851 179.726608 179.462652 179.292595 D32 0.001477 -0.217648 -0.431612 -0.581686 -0.634885 D33 -0.008329 -0.144657 -0.106937 -0.039623 0.033174 D34 179.979107 179.238846 179.186370 179.384346 179.656639 D35 179.998010 -179.948707 -179.955293 -179.997118 179.963652 D36 -0.014554 -0.565203 -0.661987 -0.573148 -0.412884 D37 -180.002777 179.965374 -179.966887 -179.893562 -179.937835 D38 -0.003785 -0.037147 0.029671 0.103539 0.051669 D39 -0.009467 -0.241035 -0.126157 0.061909 0.134868 D40 179.989525 179.756444 179.870402 -179.940990 -179.875628 D41 -0.010752 -0.546438 -0.405868 -0.038994 0.297882 D42 179.957407 178.141514 177.965641 178.389075 178.941731 D43 -179.997913 -179.915832 -179.682121 -179.448532 -179.315962 D44 -0.029753 -1.227881 -1.310612 -1.020462 -0.672113 D45 59.674703 59.653653 59.662889 59.653759 59.643663 D46 -179.989554 179.983094 179.988095 179.978222 179.973749 D47 -59.651701 -59.681902 -59.677285 -59.687925 -59.692582 D48 -120.326301 -120.348860 -120.340539 -120.349129 -120.366794 D49 0.009442 -0.019418 -0.015334 -0.024666 -0.036708 D50 120.347294 120.315586 120.319287 120.309187 120.296962 D51 0.323865 0.422922 0.320292 0.191023 0.081328 D52 -178.572709 -178.645547 -178.685612 -178.702756 -178.724499 D53 -179.535450 -179.611099 -179.882189 179.866706 179.696940 D54 1.567976 1.320432 1.111907 0.972927 0.891112 D55 -0.325581 -0.478157 -0.479396 -0.446327 -0.388241 D56 179.523472 178.790707 178.755367 178.958294 179.228371 D57 178.570942 178.590163 178.526355 178.447356 178.418295 D58 -1.580006 -2.140972 -2.238882 -2.148023 -1.965093 D59 -30.268147 -30.310260 -30.383216 -30.527237 -28.717045 D60 89.285100 89.256753 89.193737 89.054598 90.906946 D61 -151.166509 -151.203487 -151.260728 -151.387216 -149.548536 D62 150.881526 150.658780 150.648247 150.618130 152.517298 D63 -89.565227 -89.774207 -89.774800 -89.800035 -87.858711 D64 29.983164 29.765553 29.770735 29.758151 31.685807 D65 0.093247 -0.366316 -0.124212 0.317030 0.700326 D66 179.851439 178.095191 177.983835 178.466990 179.057695 D67 -179.756518 -179.638076 -179.361264 -179.088969 -178.917067 D68 0.001674 -1.176569 -1.253217 -0.939008 -0.559698 6 7 8 9 10 Eigenvalues -- -0.457805 -0.456551 -0.455676 -0.455677 -0.456574 R1 1.397755 1.396492 1.396163 1.396196 1.396882 R2 1.389349 1.390240 1.390286 1.390266 1.389851 R3 1.084038 1.084048 1.084013 1.083997 1.083999 R4 1.484594 1.488461 1.491398 1.491376 1.488368 R5 1.397600 1.396943 1.395999 1.395988 1.396626 R6 1.398186 1.397150 1.396491 1.396531 1.397208 R7 1.401448 1.400530 1.399891 1.399860 1.400504 R8 1.388662 1.389280 1.389666 1.389618 1.389205 R9 1.083613 1.083619 1.083580 1.083568 1.083581 R10 1.397751 1.397524 1.397370 1.397416 1.397605 R11 1.082519 1.082511 1.082509 1.082505 1.082508 R12 1.399117 1.398930 1.398757 1.398716 1.398858 R13 1.496735 1.497247 1.497579 1.497575 1.497249 R14 1.384539 1.385120 1.385513 1.385557 1.385175 R15 1.082485 1.082489 1.082484 1.082484 1.082481 R16 1.083676 1.083700 1.083681 1.083694 1.083740 R17 1.216387 1.216236 1.216133 1.216132 1.216228 R18 1.516308 1.516235 1.516189 1.516193 1.516249 R19 1.093109 1.093098 1.093094 1.093091 1.093091 R20 1.087785 1.087782 1.087779 1.087779 1.087783 R21 1.093088 1.093089 1.093095 1.093102 1.093097 R22 1.395968 1.395481 1.395684 1.395715 1.395883 R23 1.084861 1.084834 1.084883 1.084877 1.084859 R24 1.395897 1.395999 1.395505 1.395491 1.395637 R25 1.507660 1.507858 1.507950 1.507908 1.507760 R26 1.389450 1.389743 1.390454 1.390464 1.390087 R27 1.084813 1.084876 1.084847 1.084854 1.084844 R28 1.083957 1.084003 1.083996 1.084012 1.084054 R29 1.091618 1.091457 1.091633 1.091619 1.091636 R30 1.094670 1.094634 1.094617 1.094616 1.094631 R31 1.091478 1.091657 1.091502 1.091533 1.091523 A1 120.863700 120.799965 120.765588 120.755859 120.781807 A2 119.471859 119.488460 119.507313 119.510079 119.487828 A3 119.662519 119.711429 119.727022 119.733487 119.728098 A4 120.995765 120.996997 120.936031 120.830651 120.770001 A5 118.037807 118.157821 118.223630 118.222321 118.150140 A6 120.926071 120.805987 120.833964 120.934808 121.019935 A7 120.856208 120.846881 120.807860 120.722342 120.695278 A8 120.815734 120.702165 120.703140 120.787959 120.849374 A9 118.286196 118.410606 118.481276 118.481566 118.409034 A10 120.856303 120.798747 120.765576 120.758089 120.782173 A11 119.378939 119.376010 119.392228 119.391340 119.378965 A12 119.761604 119.824605 119.842153 119.850523 119.838070 A13 120.682044 120.656591 120.645778 120.653288 120.674355 A14 118.912654 118.924577 118.927541 118.923432 118.911385 A15 120.402371 120.417154 120.426438 120.423041 120.412582 A16 118.546918 118.590834 118.613558 118.613637 118.590497 A17 122.755554 122.728107 122.712066 122.709067 122.721909 A18 118.697338 118.680873 118.674335 118.677270 118.687407 A19 120.734445 120.703108 120.681544 120.674170 120.685809 A20 118.351748 118.369001 118.380321 118.382975 118.373696 A21 120.913512 120.927860 120.938135 120.942853 120.940452 A22 120.887065 120.833514 120.811057 120.817996 120.851664 A23 119.275666 119.261691 119.273321 119.273790 119.258761 A24 119.829467 119.901786 119.915282 119.907845 119.886767 A25 120.685199 120.674039 120.667142 120.668078 120.675399 A26 118.968071 118.969178 118.965458 118.964702 118.965390 A27 120.346729 120.356783 120.367399 120.367221 120.359210 A28 110.948097 110.950294 110.947166 110.951733 110.946556 A29 108.692753 108.694508 108.698170 108.698237 108.695730 A30 110.957268 110.948713 110.944366 110.940076 110.952380 A31 109.401083 109.404816 109.410371 109.411820 109.407262 A32 107.414364 107.411185 107.407607 107.407434 107.410119 A33 109.402960 109.407171 109.409131 109.407503 109.404609 A34 121.222938 121.219720 121.222775 121.232196 121.241124 A35 119.291574 119.286227 119.277537 119.269711 119.265620 A36 119.484507 119.493609 119.499685 119.497619 119.491542 A37 117.782637 117.797650 117.798143 117.797656 117.794149 A38 121.084492 121.136560 121.076021 121.080517 121.078879 A39 121.120667 121.053769 121.115264 121.113320 121.119754 A40 121.249254 121.237527 121.232888 121.223260 121.217647 A41 119.476964 119.490777 119.498118 119.499687 119.488985 A42 119.273481 119.271629 119.268937 119.276900 119.293234 A43 120.835661 120.780118 120.755498 120.765832 120.805200 A44 119.488737 119.486045 119.515519 119.511134 119.482790 A45 119.662879 119.727899 119.727646 119.723012 119.710181 A46 111.421075 111.413660 111.410864 111.408508 111.407260 A47 111.008195 111.020555 111.022246 111.019274 111.013501 A48 111.402128 111.401364 111.403594 111.409853 111.414419 A49 107.341756 107.386524 107.341528 107.344720 107.338347 A50 108.102503 108.093338 108.092641 108.096222 108.103555 A51 107.370719 107.330882 107.375406 107.367557 107.369074 D1 178.498029 178.527334 179.386174 -179.181573 -178.115683 D2 0.787788 0.786576 0.297139 -0.441549 -0.902570 D3 -0.995820 -1.332742 -0.714849 0.541922 1.334963 D4 -178.706061 -179.073499 -179.803884 179.281946 178.548076 D5 -0.277031 -0.318703 -0.212542 -0.025366 0.074782 D6 -179.914845 179.924877 179.807089 179.722755 179.596002 D7 179.215861 179.541063 179.888701 -179.748248 -179.374553 D8 -0.421953 -0.215357 -0.091667 -0.000127 0.146667 D9 59.999902 71.999865 83.999976 96.000096 108.000135 D10 -122.393724 -110.347186 -97.026362 -82.946676 -69.485319 D11 -122.356109 -110.319237 -96.934811 -82.705598 -69.132503 D12 55.250266 67.333712 82.038850 98.347630 113.382042 D13 -1.082823 -1.022923 -0.387841 0.537766 1.139524 D14 -179.780916 179.865986 -179.966162 -179.516530 -179.353923 D15 -178.794736 -178.768186 -179.477846 179.276419 178.345347 D16 2.507171 2.120723 0.943833 -0.777877 -2.148100 D17 178.589738 178.600939 179.378479 -179.359194 -178.433271 D18 -0.762596 -1.107931 -0.545660 0.561141 1.242403 D19 0.924149 0.895320 0.382456 -0.388571 -0.887587 D20 -178.428186 -178.813550 -179.541683 179.531765 178.788087 D21 -178.642285 -178.655108 -179.402368 179.381795 178.473825 D22 2.375589 1.976592 0.809711 -0.839468 -2.136522 D23 -0.975711 -0.946039 -0.405253 0.411873 0.932076 D24 -179.957836 179.685661 179.806825 -179.809390 -179.678270 D25 -0.388305 -0.373060 -0.156038 0.155561 0.365570 D26 -179.768013 -179.903608 -179.977286 179.978478 179.896266 D27 178.961570 179.334512 179.767761 -179.764410 -179.308624 D28 -0.418137 -0.196037 -0.053487 0.058506 0.222072 D29 -0.119111 -0.119256 -0.056014 0.062640 0.132504 D30 -179.957997 -179.960014 -179.980859 -179.996716 179.973163 D31 179.251344 179.404273 179.762549 -179.757616 -179.391135 D32 -0.587542 -0.436486 -0.162296 0.183028 0.449523 D33 0.068011 0.069013 0.033462 -0.039641 -0.088771 D34 179.872276 -179.993997 -179.970386 179.975623 179.986043 D35 179.913543 179.916317 179.961388 -179.982714 -179.935959 D36 -0.282193 -0.146693 -0.042460 0.032550 0.138855 D37 -179.863095 -179.967611 -179.986509 179.982582 -179.993564 D38 0.142684 0.027576 0.012885 -0.016136 0.018119 D39 0.298250 0.191767 0.088690 -0.076811 -0.153053 D40 -179.695971 -179.813046 -179.911917 179.924471 179.858631 D41 0.490516 0.473517 0.201162 -0.201614 -0.453064 D42 179.467047 179.837798 179.987729 -179.978956 -179.838909 D43 -179.308706 -179.461851 -179.794891 179.782728 179.470189 D44 -0.332175 -0.097570 -0.008324 0.005387 0.084343 D45 59.633016 59.634691 59.624027 59.615705 59.680256 D46 179.965730 179.974496 179.971118 179.967444 -179.978435 D47 -59.693586 -59.683763 -59.685049 -59.693334 -59.636815 D48 -120.361226 -120.370106 -120.376577 -120.383017 -120.308098 D49 -0.028511 -0.030301 -0.029487 -0.031278 0.033211 D50 120.312172 120.311440 120.314347 120.307944 120.374831 D51 0.036598 0.063094 0.204010 0.394868 0.524188 D52 -178.706366 -178.688497 -178.625994 -178.555543 -178.509060 D53 179.673724 179.819017 -179.815665 -179.352688 -178.995968 D54 0.930761 1.067427 1.354332 1.696901 1.970784 D55 -0.333919 -0.301361 -0.295456 -0.297949 -0.285692 D56 179.464944 179.604274 179.616385 179.559022 179.580098 D57 178.408565 178.451317 178.534064 178.652099 178.747139 D58 -1.792572 -1.643048 -1.554095 -1.490930 -1.387071 D59 -31.530003 -28.107549 -31.515896 -31.012031 -31.317535 D60 88.050724 91.533077 88.067162 88.571504 88.253261 D61 -152.344555 -148.904754 -152.311821 -151.815221 -152.132378 D62 149.769097 153.181549 149.693009 150.072444 149.681450 D63 -90.650176 -87.177825 -90.723933 -90.344021 -90.747754 D64 28.954545 32.384344 28.897084 29.269254 28.866607 D65 0.877278 0.799353 0.397099 -0.170244 -0.556278 D66 179.573123 179.908309 179.974531 179.884166 179.938282 D67 -178.921987 -179.106485 -179.514940 179.972472 179.577674 D68 -0.226141 0.002470 0.062492 0.026882 0.072234 11 12 13 14 15 Eigenvalues -- -0.457834 -0.458825 -0.459109 -0.458488 -0.457224 R1 1.397717 1.398776 1.399965 1.401101 1.402080 R2 1.389382 1.388785 1.388110 1.387620 1.387401 R3 1.083956 1.083762 1.083391 1.082746 1.081789 R4 1.484497 1.481643 1.480787 1.482209 1.485483 R5 1.397734 1.398769 1.399760 1.400886 1.402027 R6 1.398211 1.399234 1.400361 1.401524 1.402596 R7 1.401465 1.402578 1.403655 1.404793 1.405860 R8 1.388619 1.388042 1.387449 1.386950 1.386642 R9 1.083547 1.083381 1.083034 1.082422 1.081497 R10 1.397810 1.397874 1.397847 1.397639 1.397199 R11 1.082527 1.082530 1.082542 1.082560 1.082580 R12 1.399089 1.399274 1.399231 1.398933 1.398484 R13 1.496707 1.496094 1.495489 1.494920 1.494437 R14 1.384554 1.383867 1.383338 1.382945 1.382661 R15 1.082481 1.082483 1.082487 1.082490 1.082492 R16 1.083743 1.083574 1.083153 1.082428 1.081477 R17 1.216394 1.216564 1.216716 1.216844 1.216933 R18 1.516312 1.516401 1.516467 1.516484 1.516482 R19 1.093088 1.093097 1.093101 1.093104 1.093114 R20 1.087784 1.087789 1.087793 1.087796 1.087799 R21 1.093107 1.093105 1.093113 1.093129 1.093134 R22 1.395945 1.396043 1.396120 1.395901 1.395385 R23 1.084828 1.084800 1.084800 1.084793 1.084782 R24 1.395986 1.396089 1.395927 1.395634 1.395312 R25 1.507547 1.507330 1.507074 1.506775 1.506455 R26 1.389348 1.388713 1.388287 1.387897 1.387512 R27 1.084845 1.084833 1.084811 1.084807 1.084812 R28 1.084042 1.083866 1.083434 1.082715 1.081781 R29 1.091596 1.091545 1.091598 1.091605 1.091566 R30 1.094657 1.094707 1.094738 1.094767 1.094790 R31 1.091557 1.091575 1.091505 1.091488 1.091522 A1 120.842313 120.943902 121.107598 121.334081 121.585878 A2 119.486757 119.535036 119.652282 119.865555 120.188279 A3 119.664135 119.505683 119.212585 118.762893 118.196249 A4 120.838173 120.987529 121.190596 121.407466 121.626674 A5 118.027195 117.839469 117.551804 117.148729 116.686720 A6 121.071758 121.150134 121.257471 121.416375 121.643212 A7 120.783117 120.941267 121.127345 121.340127 121.555333 A8 120.886495 120.958276 121.078889 121.242715 121.477245 A9 118.281663 118.084706 117.793054 117.387993 116.922710 A10 120.837273 120.937789 121.097374 121.317495 121.568210 A11 119.389176 119.460043 119.590604 119.812636 120.136085 A12 119.769695 119.591647 119.291558 118.840207 118.272464 A13 120.705364 120.745283 120.792986 120.858082 120.937323 A14 118.892684 118.863612 118.824283 118.757323 118.666536 A15 120.398927 120.387973 120.380286 120.383208 120.395749 A16 118.543795 118.464347 118.344990 118.178918 117.983971 A17 122.750126 122.793639 122.856888 122.943001 123.041786 A18 118.705901 118.741963 118.798110 118.877918 118.974052 A19 120.713839 120.759117 120.820974 120.894786 120.972885 A20 118.353859 118.344854 118.341661 118.352705 118.374926 A21 120.931981 120.894918 120.834828 120.748786 120.649558 A22 120.911604 121.006753 121.150520 121.358998 121.609471 A23 119.270798 119.326164 119.477783 119.727387 120.058405 A24 119.810425 119.654167 119.352950 118.892132 118.318197 A25 120.687213 120.696449 120.704853 120.707995 120.708943 A26 118.964120 118.965073 118.962452 118.954542 118.942216 A27 120.348666 120.338478 120.332695 120.337463 120.348841 A28 110.946325 110.952012 110.960344 110.964898 110.962140 A29 108.695129 108.690717 108.689297 108.693677 108.700173 A30 110.955124 110.959607 110.957902 110.951819 110.947294 A31 109.406167 109.398188 109.395990 109.397417 109.398523 A32 107.413997 107.418040 107.419539 107.419610 107.419052 A33 109.399808 109.397804 109.393138 109.388660 109.388864 A34 121.251203 121.266312 121.294100 121.341290 121.410478 A35 119.265659 119.259710 119.232789 119.175769 119.089501 A36 119.480511 119.471183 119.470880 119.481496 119.499299 A37 117.776849 117.733434 117.641444 117.497070 117.317662 A38 121.105690 121.133047 121.157963 121.224592 121.327444 A39 121.110224 121.125190 121.190566 121.266649 121.343062 A40 121.224314 121.245098 121.287742 121.347107 121.411296 A41 119.473603 119.469821 119.466815 119.474686 119.492546 A42 119.302080 119.284893 119.244386 119.176156 119.094689 A43 120.867880 120.966971 121.115946 121.328034 121.583243 A44 119.475989 119.524574 119.667311 119.908902 120.232354 A45 119.650246 119.497146 119.200057 118.744227 118.173484 A46 111.404137 111.404646 111.402590 111.401006 111.404508 A47 111.009110 110.996561 110.990193 110.984600 110.976282 A48 111.419942 111.426060 111.429864 111.432138 111.427835 A49 107.343020 107.346465 107.326430 107.321547 107.330352 A50 108.108439 108.121822 108.128442 108.135917 108.147487 A51 107.361538 107.350745 107.368942 107.371442 107.360607 D1 -178.012931 -178.729944 -179.952206 178.821656 178.408260 D2 -0.866209 -0.449902 0.177023 0.700996 0.767060 D3 1.035559 -0.163583 -1.876003 -3.432551 -3.606442 D4 178.182281 178.116459 178.253226 178.446789 178.752357 D5 0.009119 -0.181512 -0.429873 -0.599534 -0.558604 D6 179.416368 179.206966 179.023824 178.960701 179.130689 D7 -179.037698 -178.748289 -178.514390 -178.369568 -178.582679 D8 0.369552 0.640189 0.939307 1.190667 1.106614 D9 120.000061 132.000105 143.999956 155.999902 167.999880 D10 -57.417565 -46.528457 -36.313745 -26.015921 -14.507278 D11 -57.059297 -46.222753 -36.134073 -25.959679 -14.475760 D12 125.523077 135.248686 143.552226 152.024498 163.017082 D13 1.165140 0.753141 0.073366 -0.546642 -0.716769 D14 -179.720538 179.523605 178.575518 177.854604 178.059081 D15 178.304871 179.030238 -179.797313 -178.667123 -178.357549 D16 -2.580808 -2.199297 -1.295162 -0.265878 0.418300 D17 -178.371811 -179.061567 179.800080 178.718560 178.400369 D18 0.912116 -0.246360 -1.857196 -3.285618 -3.383776 D19 -0.888330 -0.491784 0.103788 0.659583 0.798442 D20 178.395598 178.323423 178.446512 178.655405 179.014297 D21 178.412613 179.092584 -179.807537 -178.768036 -178.458807 D22 -2.563577 -2.219401 -1.392826 -0.472932 0.160658 D23 0.931845 0.523056 -0.111090 -0.707054 -0.854875 D24 179.955655 179.211071 178.303621 177.588050 177.764590 D25 0.372524 0.208762 -0.028238 -0.253328 -0.323092 D26 179.742313 179.567423 179.404994 179.319836 179.449766 D27 -178.908699 -178.604903 -178.375838 -178.268176 -178.571106 D28 0.461090 0.753758 1.057394 1.304988 1.201752 D29 0.122230 0.057162 -0.042655 -0.129529 -0.130907 D30 179.966110 179.974258 179.997811 -179.980579 -179.970620 D31 -179.238057 -179.291720 -179.467074 -179.695765 -179.899847 D32 0.605823 0.625375 0.573392 0.453185 0.260439 D33 -0.079520 -0.026344 0.035451 0.082662 0.075313 D34 -179.875174 -179.646264 -179.389898 -179.220553 -179.338290 D35 -179.929818 -179.946859 179.996661 179.939910 179.921726 D36 0.274527 0.433221 0.571312 0.636695 0.508123 D37 179.969563 179.933949 179.916855 179.957952 -179.968610 D38 -0.017541 -0.055616 -0.078156 -0.042502 0.030254 D39 -0.186798 -0.149175 -0.042504 0.107894 0.193186 D40 179.826097 179.861260 179.962484 -179.892561 -179.807950 D41 -0.458008 -0.270572 0.042743 0.347802 0.435490 D42 -179.476594 -178.954332 -178.373914 -177.961203 -178.207207 D43 179.332345 179.339605 179.453714 179.634295 179.835763 D44 0.313759 0.655845 1.037056 1.325291 1.193066 D45 59.695473 59.730072 59.703899 59.638214 59.615409 D46 -179.965100 -179.939684 -179.964352 179.977345 179.958377 D47 -59.628107 -59.605236 -59.637629 -59.702401 -59.719738 D48 -120.291677 -120.259530 -120.291131 -120.362239 -120.385723 D49 0.047750 0.070713 0.040618 -0.023108 -0.042756 D50 120.384743 120.405161 120.367340 120.297146 120.279129 D51 0.557007 0.508165 0.412458 0.303463 0.252091 D52 -178.474849 -178.453400 -178.448880 -178.467951 -178.512732 D53 -178.848990 -178.879042 -179.039961 -179.255452 -179.435953 D54 2.119154 2.159393 2.098701 1.973134 1.799224 D55 -0.256267 -0.203276 -0.160998 -0.148852 -0.201846 D56 179.726571 179.955741 -179.784084 -179.623462 -179.756834 D57 178.775543 178.758375 178.699948 178.622015 178.562772 D58 -1.241619 -1.082608 -0.923138 -0.852595 -0.992216 D59 -30.364797 -29.967171 -31.186457 -31.391573 -30.667717 D60 89.206891 89.600814 88.350618 88.134553 88.866290 D61 -151.187535 -150.811578 -152.040527 -152.255667 -151.546039 D62 150.635684 151.106547 149.992700 149.883408 150.617230 D63 -89.792628 -89.325468 -90.470225 -90.590465 -89.848764 D64 29.812946 30.262140 29.138630 29.019314 29.738908 D65 -0.616428 -0.434731 -0.079254 0.285624 0.456243 D66 -179.729220 -179.205529 -178.588283 -178.133780 -178.343956 D67 179.400706 179.406541 179.544654 179.761769 -179.987038 D68 0.287913 0.635743 1.035625 1.342364 1.212763 16 17 18 19 20 Eigenvalues -- -0.456385 -0.457242 -0.458502 -0.459112 -0.458805 R1 1.402518 1.402109 1.401088 1.399957 1.398823 R2 1.387438 1.387339 1.387596 1.388058 1.388680 R3 1.081050 1.081792 1.082754 1.083393 1.083769 R4 1.487989 1.485455 1.482184 1.480791 1.481679 R5 1.402668 1.402017 1.400902 1.399719 1.398666 R6 1.403136 1.402596 1.401527 1.400358 1.399244 R7 1.406410 1.405827 1.404744 1.403612 1.402538 R8 1.386578 1.386622 1.386938 1.387440 1.388032 R9 1.080785 1.081523 1.082449 1.083056 1.083398 R10 1.396836 1.397217 1.397661 1.397871 1.397886 R11 1.082598 1.082578 1.082565 1.082543 1.082529 R12 1.398194 1.398472 1.398914 1.399215 1.399270 R13 1.494201 1.494452 1.494937 1.495503 1.496103 R14 1.382503 1.382698 1.382982 1.383371 1.383892 R15 1.082490 1.082494 1.082492 1.082486 1.082483 R16 1.080851 1.081477 1.082418 1.083149 1.083567 R17 1.216972 1.216931 1.216839 1.216714 1.216559 R18 1.516472 1.516485 1.516475 1.516460 1.516398 R19 1.093126 1.093133 1.093124 1.093111 1.093102 R20 1.087798 1.087801 1.087797 1.087792 1.087788 R21 1.093120 1.093109 1.093103 1.093105 1.093102 R22 1.394930 1.395438 1.395913 1.396165 1.396132 R23 1.084780 1.084795 1.084811 1.084823 1.084830 R24 1.395164 1.395294 1.395660 1.395883 1.395988 R25 1.506241 1.506391 1.506710 1.507068 1.507382 R26 1.387223 1.387543 1.387909 1.388365 1.388854 R27 1.084809 1.084787 1.084786 1.084784 1.084806 R28 1.081176 1.081796 1.082737 1.083443 1.083867 R29 1.091523 1.091613 1.091627 1.091632 1.091597 R30 1.094800 1.094794 1.094774 1.094746 1.094720 R31 1.091576 1.091505 1.091483 1.091472 1.091492 A1 121.727544 121.583091 121.330765 121.106532 120.944093 A2 120.454560 120.193255 119.875209 119.658737 119.537094 A3 117.817550 118.205107 118.769623 119.218524 119.511639 A4 121.763090 121.641032 121.422144 121.201117 120.997950 A5 116.415578 116.688543 117.152290 117.557646 117.846637 A6 121.820907 121.610968 121.385744 121.239154 121.142043 A7 121.673136 121.517402 121.291967 121.083560 120.898090 A8 121.676105 121.512398 121.287610 121.117356 120.996620 A9 116.650756 116.927858 117.393267 117.798649 118.088195 A10 121.712586 121.568571 121.317781 121.096326 120.936742 A11 120.387884 120.123482 119.799550 119.581057 119.451883 A12 117.899529 118.284117 118.853113 119.302452 119.601117 A13 120.989606 120.934217 120.854109 120.790229 120.744101 A14 118.604693 118.668673 118.759893 118.826420 118.866069 A15 120.405701 120.396705 120.384617 120.380929 120.386743 A16 117.865545 117.985554 118.181012 118.347027 118.465346 A17 123.098579 123.039687 122.942598 122.857123 122.792871 A18 119.035877 118.974575 118.876222 118.795836 118.741737 A19 121.017709 120.975003 120.896636 120.821677 120.759223 A20 118.390603 118.373420 118.351093 118.340339 118.345079 A21 120.591688 120.648876 120.748523 120.835443 120.894584 A22 121.763799 121.603407 121.353420 121.145978 121.004422 A23 120.290387 120.060907 119.729561 119.481120 119.329713 A24 117.945814 118.321636 118.895520 119.354195 119.653067 A25 120.708494 120.709584 120.709277 120.703938 120.695899 A26 118.934832 118.941624 118.952198 118.963228 118.966519 A27 120.356673 120.348792 120.338525 120.332834 120.337581 A28 110.950692 110.944464 110.949008 110.957092 110.960134 A29 108.705904 108.700590 108.695344 108.689726 108.690345 A30 110.951954 110.963676 110.962445 110.961238 110.953133 A31 109.393034 109.388754 109.390600 109.395294 109.398974 A32 107.416724 107.419855 107.420440 107.418861 107.416925 A33 109.397747 109.398713 109.398317 109.393990 109.396841 A34 121.461464 121.410298 121.342241 121.292947 121.264611 A35 119.028122 119.092021 119.177950 119.236924 119.261720 A36 119.510263 119.497674 119.479601 119.469586 119.472857 A37 117.204790 117.319473 117.498385 117.643464 117.735632 A38 121.398474 121.316314 121.219648 121.141409 121.104700 A39 121.387421 121.357365 121.274951 121.206604 121.149413 A40 121.446919 121.408260 121.344013 121.286978 121.246155 A41 119.507120 119.490388 119.474618 119.467285 119.470214 A42 119.045790 119.097383 119.176583 119.242567 119.282193 A43 121.742740 121.581493 121.325445 121.110523 120.960057 A44 120.450583 120.217034 119.890440 119.657742 119.519798 A45 117.806287 118.181148 118.753471 119.204000 119.499345 A46 111.416585 111.426092 111.428556 111.423848 111.422774 A47 110.966710 110.972027 110.980367 110.994311 111.005624 A48 111.420053 111.411595 111.407782 111.404990 111.404127 A49 107.345491 107.327371 107.326508 107.328182 107.337508 A50 108.158496 108.154225 108.143107 108.126691 108.109866 A51 107.339859 107.355547 107.360280 107.368496 107.366280 D1 -179.911732 -178.247616 -178.645262 -179.844010 178.946635 D2 -0.144842 -1.009364 -0.910231 -0.362812 0.261969 D3 -0.130480 3.347243 3.173914 1.631932 -0.074175 D4 179.636410 -179.414505 -179.091055 -178.886871 -178.758841 D5 -0.089589 0.358288 0.388194 0.211294 -0.032055 D6 179.768067 -179.611391 -179.445306 -179.519349 -179.702524 D7 -179.876383 178.794071 178.588636 178.741740 178.989001 D8 -0.018727 -1.175608 -1.244864 -0.988903 -0.681468 D9 -179.999954 -167.999890 -156.000012 -143.999955 -132.000052 D10 -0.021332 14.439789 25.945077 36.245264 46.467120 D11 0.245746 14.897637 26.360833 36.537983 46.641094 D12 -179.775632 -162.662684 -151.694078 -143.216797 -134.891733 D13 0.142563 0.960114 0.753831 0.115679 -0.564336 D14 -179.625270 -177.369969 -177.207374 -177.953365 -178.897049 D15 179.909307 178.199260 178.489741 179.596668 -179.247007 D16 0.141474 -0.130824 0.528536 1.527624 2.420280 D17 179.974901 -178.464628 -178.791525 -179.874422 178.999414 D18 -0.009916 3.341734 3.208785 1.770517 0.169171 D19 -0.004744 -0.797391 -0.663640 -0.111746 0.488750 D20 -179.989560 -178.991029 -178.663330 -178.466807 -178.341494 D21 -179.972699 178.518943 178.839755 179.879795 -179.026830 D22 0.022102 -0.094436 0.545184 1.463416 2.279137 D23 0.006945 0.851581 0.711783 0.117204 -0.517703 D24 -179.998254 -177.761798 -177.582788 -178.299175 -179.211736 D25 0.002533 0.327600 0.254858 0.032685 -0.210321 D26 -179.990411 -179.441954 -179.319181 -179.403273 -179.573587 D27 179.987712 178.553377 178.273032 178.392256 178.618195 D28 -0.005231 -1.216177 -1.301007 -1.043702 -0.745071 D29 -0.002166 0.123110 0.129915 0.043773 -0.053255 D30 180.000320 179.965459 179.979070 -179.998339 -179.974177 D31 179.990651 179.888691 179.697044 179.470968 179.300326 D32 -0.006863 -0.268959 -0.453801 -0.571144 -0.620596 D33 0.004344 -0.069685 -0.082344 -0.038408 0.024739 D34 -179.999898 179.336116 179.218540 179.386538 179.644220 D35 -179.998038 -179.918619 -179.937777 -179.998042 179.948923 D36 -0.002280 -0.512818 -0.636894 -0.573096 -0.431596 D37 179.968515 179.982929 -179.966410 -179.886262 -179.931088 D38 -0.033648 -0.013053 0.033041 0.111680 0.057685 D39 -0.028971 -0.176205 -0.118253 0.071447 0.148198 D40 179.968866 179.827813 179.881197 -179.930611 -179.863029 D41 -0.006966 -0.435563 -0.350751 -0.043468 0.267491 D42 179.998116 178.201141 177.957706 178.374888 178.957348 D43 -180.002630 -179.827853 -179.634848 -179.454014 -179.342239 D44 0.002452 -1.191149 -1.326391 -1.035658 -0.652382 D45 59.701756 59.729940 59.698048 59.605641 59.589834 D46 -179.965437 -179.949786 -179.979965 179.934804 179.925813 D47 -59.626029 -59.605368 -59.640164 -59.735091 -59.745155 D48 -120.300400 -120.266057 -120.302500 -120.396409 -120.421352 D49 0.032407 0.054217 0.019488 -0.067246 -0.085372 D50 120.371816 120.398634 120.359289 120.262859 120.243660 D51 0.320608 0.376506 0.316137 0.192668 0.091861 D52 -178.583812 -178.683918 -178.732144 -178.757760 -178.756170 D53 -179.536374 -179.653936 -179.850856 179.922695 179.761646 D54 1.559205 1.285641 1.100863 0.972266 0.913616 D55 -0.322857 -0.425706 -0.472813 -0.440830 -0.395838 D56 179.525314 178.842926 178.724704 178.906481 179.164711 D57 178.581693 178.634308 178.574910 178.508875 178.451650 D58 -1.570136 -2.097060 -2.227574 -2.143813 -1.987802 D59 -29.800128 -31.352548 -31.655240 -31.935293 -31.359098 D60 89.754597 88.189161 87.892588 87.620847 88.215673 D61 -150.695487 -152.243175 -152.530729 -152.784627 -152.185606 D62 151.341291 149.625017 149.332493 149.151769 149.832294 D63 -89.103984 -90.833274 -91.119680 -91.292092 -90.592935 D64 30.445932 28.734390 28.457004 28.302435 29.005786 D65 0.094222 -0.258043 -0.070079 0.291231 0.646612 D66 179.867951 178.104888 177.913734 178.368886 178.979662 D67 -179.754633 -179.529484 -179.269937 -179.057519 -178.914748 D68 0.019096 -1.166553 -1.286124 -0.979864 -0.581698 21 22 23 24 25 Eigenvalues -- -0.457810 -0.456551 -0.455668 -0.455679 -0.456573 R1 1.397908 1.396941 1.396243 1.396026 1.396667 R2 1.389163 1.389752 1.390197 1.390435 1.390085 R3 1.083955 1.084003 1.083997 1.084011 1.084036 R4 1.484555 1.488432 1.491405 1.491357 1.488354 R5 1.397475 1.396487 1.395905 1.396163 1.396863 R6 1.398163 1.397193 1.396532 1.396499 1.397185 R7 1.401477 1.400486 1.399844 1.399886 1.400519 R8 1.388652 1.389214 1.389622 1.389669 1.389274 R9 1.083551 1.083582 1.083570 1.083584 1.083621 R10 1.397776 1.397602 1.397433 1.397380 1.397525 R11 1.082522 1.082510 1.082518 1.082517 1.082513 R12 1.399106 1.398859 1.398714 1.398753 1.398935 R13 1.496719 1.497255 1.497584 1.497577 1.497249 R14 1.384543 1.385186 1.385562 1.385511 1.385133 R15 1.082483 1.082484 1.082482 1.082486 1.082482 R16 1.083735 1.083737 1.083692 1.083680 1.083700 R17 1.216386 1.216229 1.216133 1.216133 1.216222 R18 1.516309 1.516224 1.516167 1.516180 1.516269 R19 1.093100 1.093095 1.093096 1.093094 1.093092 R20 1.087784 1.087781 1.087780 1.087780 1.087786 R21 1.093095 1.093098 1.093087 1.093092 1.093092 R22 1.396154 1.395971 1.395779 1.395533 1.395645 R23 1.084864 1.084882 1.084886 1.084857 1.084850 R24 1.395723 1.395507 1.395416 1.395674 1.395914 R25 1.507650 1.507860 1.507952 1.507912 1.507674 R26 1.389628 1.390234 1.390553 1.390288 1.389818 R27 1.084813 1.084830 1.084843 1.084869 1.084867 R28 1.084039 1.084051 1.084010 1.083997 1.084013 R29 1.091676 1.091666 1.091650 1.091547 1.091553 R30 1.094677 1.094649 1.094633 1.094632 1.094663 R31 1.091420 1.091433 1.091469 1.091589 1.091611 A1 120.841274 120.780827 120.756457 120.765154 120.797604 A2 119.486098 119.487137 119.508009 119.509230 119.485174 A3 119.670699 119.731963 119.735304 119.724651 119.714500 A4 120.834240 120.771549 120.827585 120.937819 120.993707 A5 118.036001 118.157374 118.225038 118.222346 118.155373 A6 121.084855 121.029467 120.943050 120.823971 120.793758 A7 120.748592 120.663400 120.692458 120.784737 120.825804 A8 120.918749 120.880732 120.818154 120.727217 120.720426 A9 118.283057 118.409386 118.481718 118.479738 118.412583 A10 120.836638 120.783172 120.761616 120.768154 120.798131 A11 119.390057 119.377623 119.389223 119.389665 119.373643 A12 119.769545 119.838448 119.849117 119.842132 119.827502 A13 120.705817 120.673897 120.649944 120.644576 120.656722 A14 118.890405 118.906147 118.918050 118.924274 118.927207 A15 120.400835 120.418297 120.431780 120.430886 120.414337 A16 118.543674 118.589466 118.612461 118.611412 118.589703 A17 122.747205 122.721697 122.716887 122.719747 122.730014 A18 118.708945 118.688650 118.670625 118.668801 118.680115 A19 120.713631 120.686909 120.678382 120.685117 120.706346 A20 118.358313 118.372198 118.380185 118.380153 118.372462 A21 120.927737 120.940854 120.941432 120.934729 120.921162 A22 120.911006 120.850927 120.814761 120.809756 120.829945 A23 119.265284 119.260343 119.276059 119.275517 119.265847 A24 119.816610 119.885950 119.908840 119.914357 119.901049 A25 120.686774 120.675770 120.665700 120.665171 120.677579 A26 118.964125 118.964868 118.968932 118.970909 118.968963 A27 120.349100 120.359360 120.365368 120.363920 120.353457 A28 110.955473 110.957102 110.944987 110.942843 110.945760 A29 108.694860 108.697248 108.697622 108.696632 108.690179 A30 110.945314 110.937956 110.946158 110.950246 110.953528 A31 109.404106 109.408488 109.407696 109.407547 109.406495 A32 107.413121 107.409991 107.410480 107.409677 107.413856 A33 109.403718 109.405924 109.409855 109.409850 109.406986 A34 121.248911 121.240488 121.231795 121.222881 121.221495 A35 119.266335 119.265068 119.268110 119.277297 119.287764 A36 119.484069 119.494186 119.500080 119.499057 119.488562 A37 117.780562 117.796210 117.797416 117.798077 117.794964 A38 121.055032 121.052410 121.063836 121.108083 121.118548 A39 121.153263 121.140389 121.129180 121.086292 121.080005 A40 121.226042 121.218548 121.224955 121.232089 121.238070 A41 119.477963 119.491038 119.499076 119.497886 119.488385 A42 119.295484 119.290234 119.275800 119.269709 119.273237 A43 120.860793 120.800538 120.763178 120.756018 120.781080 A44 119.475978 119.485439 119.512681 119.510774 119.485281 A45 119.650145 119.707519 119.722308 119.733205 119.732051 A46 111.415023 111.407778 111.406093 111.402732 111.406233 A47 111.019009 111.028701 111.032871 111.031555 111.027051 A48 111.401201 111.398064 111.400813 111.405648 111.415723 A49 107.322882 107.328835 107.335708 107.364362 107.357539 A50 108.095378 108.088760 108.086351 108.091524 108.096607 A51 107.392821 107.394418 107.384421 107.350356 107.342253 D1 178.252578 178.377547 179.478148 -179.072675 -178.260789 D2 0.663787 0.699872 0.227858 -0.509863 -0.989174 D3 -1.240364 -1.523797 -0.696925 0.568877 1.137319 D4 -178.829155 -179.201472 -179.947215 179.131689 178.408934 D5 -0.209018 -0.280246 -0.179188 0.008978 0.115573 D6 -179.906423 179.905508 179.776373 179.689317 179.575694 D7 179.282996 179.620858 179.996281 -179.631807 -179.281164 D8 -0.414409 -0.193387 -0.048159 0.048532 0.178956 D9 -120.000150 -107.999970 -96.000004 -83.999902 -71.999885 D10 57.394358 69.480922 82.977185 97.064630 110.371401 D11 57.514691 69.610584 83.229815 97.474738 110.800514 D12 -125.090801 -112.908523 -97.792997 -81.460730 -66.828199 D13 -0.965362 -0.932123 -0.318010 0.605645 1.229585 D14 -179.644918 179.998324 -179.824242 -179.373078 -179.230042 D15 -178.547814 -178.603529 -179.567395 179.170164 178.506896 D16 2.772629 2.326917 0.926373 -0.808559 -1.952731 D17 178.329716 178.414128 179.367479 -179.348504 -178.578615 D18 -0.963285 -1.268824 -0.556010 0.570590 1.111247 D19 0.867939 0.872099 0.366815 -0.389567 -0.896291 D20 -178.425062 -178.810853 -179.556674 179.529527 178.793571 D21 -178.370465 -178.453551 -179.389535 179.370555 178.627171 D22 2.600645 2.153713 0.822856 -0.850837 -2.020061 D23 -0.913195 -0.917083 -0.390177 0.410997 0.942309 D24 -179.942084 179.690180 179.822214 -179.810396 -179.704923 D25 -0.366924 -0.361500 -0.148552 0.162602 0.378719 D26 -179.745348 -179.894861 -179.976367 179.976602 179.901666 D27 178.923414 179.320000 179.774586 -179.756128 -179.309745 D28 -0.455010 -0.213362 -0.053228 0.057872 0.213203 D29 -0.111004 -0.124419 -0.054452 0.051611 0.113634 D30 -179.956281 -179.965372 -179.993726 179.977468 179.962446 D31 179.258023 179.401875 179.770751 -179.759581 -179.402206 D32 -0.587254 -0.439077 -0.168523 0.166277 0.446606 D33 0.066540 0.080166 0.031355 -0.030411 -0.068054 D34 179.863123 -179.991472 -179.980390 179.976987 179.994859 D35 179.918169 179.927633 179.973124 -179.959318 -179.923084 D36 -0.285248 -0.144004 -0.038621 0.048081 0.139829 D37 -179.962943 179.980798 -179.982482 179.998148 179.969639 D38 0.025444 -0.033603 0.015188 0.002822 -0.023991 D39 0.192024 0.139996 0.078278 -0.076035 -0.181680 D40 -179.819589 -179.874405 -179.924053 179.928639 179.824691 D41 0.455935 0.450046 0.194808 -0.204985 -0.469775 D42 179.479514 179.839008 179.981081 -179.982185 -179.818457 D43 -179.335389 -179.476464 -179.793144 179.787427 179.465699 D44 -0.311809 -0.087502 -0.006871 0.010226 0.117017 D45 59.593330 59.577438 59.664007 59.696371 59.725232 D46 179.935676 179.927735 -179.993901 -179.963679 -179.938459 D47 -59.728717 -59.736933 -59.648420 -59.616320 -59.596757 D48 -120.418243 -120.436915 -120.338316 -120.298970 -120.268419 D49 -0.075897 -0.086618 0.003776 0.040980 0.067891 D50 120.259710 120.248713 120.349257 120.388339 120.409593 D51 0.034468 0.070927 0.207739 0.396611 0.527629 D52 -178.764814 -178.736488 -178.679393 -178.614398 -178.555773 D53 179.731224 179.884754 -179.747720 -179.283031 -178.931424 D54 0.931943 1.077339 1.365148 1.705960 1.985174 D55 -0.337838 -0.304637 -0.298532 -0.300092 -0.285365 D56 179.399959 179.539801 179.551189 179.494109 179.511134 D57 178.460201 178.501672 178.587835 178.711145 178.798409 D58 -1.802002 -1.653890 -1.562445 -1.494655 -1.405092 D59 -32.865750 -32.586715 -32.021693 -29.684317 -29.423160 D60 86.694354 86.982578 87.557950 89.928407 90.180258 D61 -153.666387 -153.371742 -152.804379 -150.474623 -150.229324 D62 148.375597 148.645878 149.128360 151.337250 151.523594 D63 -92.064299 -91.784828 -91.291997 -89.050026 -88.872987 D64 27.574959 27.860852 28.345673 30.546944 30.717431 D65 0.821955 0.752352 0.362551 -0.203810 -0.604577 D66 179.499232 179.819854 179.867755 179.774866 179.856177 D67 -178.916311 -179.092393 -179.487499 -179.998472 179.598494 D68 -0.239034 -0.024890 0.017705 -0.019796 0.059248 26 27 28 29 30 Eigenvalues -- -0.457824 -0.458819 -0.459108 -0.458484 -0.457225 R1 1.397644 1.398679 1.399775 1.400780 1.401859 R2 1.389526 1.388912 1.388312 1.387925 1.387593 R3 1.084029 1.083855 1.083432 1.082739 1.081822 R4 1.484544 1.481656 1.480783 1.482179 1.485413 R5 1.397806 1.398858 1.399954 1.401226 1.402277 R6 1.398217 1.399305 1.400373 1.401442 1.402516 R7 1.401454 1.402495 1.403658 1.404894 1.405958 R8 1.388648 1.387995 1.387441 1.387022 1.386709 R9 1.083614 1.083452 1.083038 1.082336 1.081426 R10 1.397753 1.397908 1.397864 1.397596 1.397173 R11 1.082519 1.082529 1.082541 1.082559 1.082583 R12 1.399124 1.399238 1.399213 1.398963 1.398510 R13 1.496709 1.496098 1.495482 1.494922 1.494442 R14 1.384534 1.383929 1.383354 1.382883 1.382600 R15 1.082486 1.082489 1.082488 1.082487 1.082490 R16 1.083668 1.083506 1.083145 1.082506 1.081560 R17 1.216399 1.216560 1.216718 1.216844 1.216937 R18 1.516293 1.516397 1.516461 1.516491 1.516492 R19 1.093098 1.093096 1.093102 1.093106 1.093118 R20 1.087784 1.087789 1.087793 1.087798 1.087799 R21 1.093111 1.093111 1.093113 1.093121 1.093126 R22 1.395791 1.395907 1.395936 1.395652 1.395250 R23 1.084821 1.084801 1.084794 1.084779 1.084778 R24 1.396102 1.396225 1.396109 1.395882 1.395458 R25 1.507587 1.507332 1.507077 1.506790 1.506471 R26 1.389227 1.388589 1.388094 1.387595 1.387312 R27 1.084841 1.084833 1.084816 1.084819 1.084816 R28 1.083961 1.083766 1.083386 1.082724 1.081759 R29 1.091512 1.091488 1.091491 1.091441 1.091438 R30 1.094675 1.094713 1.094747 1.094772 1.094790 R31 1.091608 1.091625 1.091601 1.091638 1.091649 A1 120.865562 120.963841 121.113292 121.324193 121.579243 A2 119.472356 119.519007 119.658483 119.903643 120.223300 A3 119.655158 119.501350 119.198732 118.730273 118.164641 A4 120.979330 121.054164 121.265049 121.560860 121.770969 A5 118.029064 117.840803 117.551561 117.146996 116.686229 A6 120.933466 121.084034 121.183308 121.265361 121.496947 A7 120.826241 120.895237 121.095934 121.386787 121.611648 A8 120.850234 121.004610 121.112517 121.203122 121.422490 A9 118.282381 118.086725 117.791084 117.383880 116.921756 A10 120.859101 120.952587 121.096830 121.303634 121.554836 A11 119.377482 119.437369 119.589335 119.838417 120.156603 A12 119.760325 119.600527 119.293189 118.825947 118.263448 A13 120.682063 120.728865 120.794919 120.873469 120.948713 A14 118.912112 118.878749 118.823451 118.746131 118.657264 A15 120.402939 120.389332 120.379186 120.379103 120.393709 A16 118.545079 118.465074 118.344211 118.177955 117.984513 A17 122.757016 122.796806 122.857134 122.943627 123.039754 A18 118.697749 118.738089 118.798639 118.878227 118.975417 A19 120.736254 120.775212 120.819781 120.879726 120.960642 A20 118.350327 118.342716 118.343875 118.355075 118.373681 A21 120.913084 120.880946 120.833782 120.761379 120.662796 A22 120.888191 120.989283 121.153020 121.375635 121.620042 A23 119.279647 119.348064 119.480859 119.703863 120.035792 A24 119.824099 119.648547 119.347611 118.900795 118.331549 A25 120.683579 120.696950 120.704288 120.706713 120.708601 A26 118.969761 118.966699 118.963316 118.955425 118.942270 A27 120.346659 120.336351 120.332395 120.337863 120.349129 A28 110.951705 110.956387 110.959613 110.964127 110.960884 A29 108.694720 108.691934 108.690376 108.692939 108.700513 A30 110.955849 110.956178 110.958330 110.951936 110.949089 A31 109.403180 109.397846 109.395772 109.395430 109.396109 A32 107.410383 107.415965 107.418689 107.420681 107.418925 A33 109.400613 109.398017 109.393411 109.390999 109.390500 A34 121.222681 121.244601 121.288425 121.351310 121.415070 A35 119.290008 119.279745 119.241412 119.174891 119.096054 A36 119.484119 119.472280 119.467409 119.472092 119.488134 A37 117.781100 117.733980 117.641401 117.497056 117.318863 A38 121.128630 121.161321 121.199671 121.282137 121.372767 A39 121.083733 121.097163 121.149903 121.209969 121.296569 A40 121.248631 121.266380 121.293583 121.336946 121.405369 A41 119.475886 119.467811 119.471369 119.485068 119.502339 A42 119.275425 119.265739 119.234296 119.176208 119.090825 A43 120.840616 120.944482 121.110379 121.338632 121.587122 A44 119.488801 119.539872 119.661852 119.872121 120.195408 A45 119.665008 119.504716 119.212538 118.773145 118.208266 A46 111.401496 111.404028 111.405525 111.407694 111.413374 A47 111.009246 111.003010 110.994450 110.986209 110.977602 A48 111.414645 111.420794 111.422961 111.424165 111.420139 A49 107.367851 107.367879 107.362534 107.373176 107.375434 A50 108.112542 108.117517 108.125208 108.132101 108.143060 A51 107.340936 107.333171 107.335873 107.323365 107.317355 D1 -178.242854 -178.909199 -179.985410 178.956007 178.597485 D2 -0.990658 -0.558562 0.117129 0.816040 1.026046 D3 0.796514 -0.362471 -1.976675 -3.428108 -3.524655 D4 178.048710 177.988166 178.125864 178.431925 178.903906 D5 0.070557 -0.125602 -0.400111 -0.654656 -0.666820 D6 179.417183 179.202599 178.992858 178.867397 179.018122 D7 -178.967070 -178.672583 -178.417842 -178.297819 -178.586883 D8 0.379556 0.655618 0.975127 1.224235 1.098059 D9 -59.999947 -47.999949 -36.000052 -24.000095 -12.000122 D10 122.373129 133.358603 143.746360 154.088765 165.509755 D11 122.827829 133.703042 143.893684 154.063537 165.455003 D12 -54.799094 -44.938406 -36.359904 -27.847603 -17.035119 D13 1.289547 0.860537 0.129980 -0.660646 -0.978082 D14 -179.572285 179.651900 178.699014 177.861634 177.898370 D15 178.543063 179.210655 -179.767570 -178.806464 -178.556670 D16 -2.318769 -1.997981 -1.198536 -0.284184 0.319783 D17 -178.609589 -179.200477 179.882815 178.982734 178.680073 D18 0.749199 -0.327208 -1.781781 -3.099262 -3.174623 D19 -0.923044 -0.520355 0.128233 0.823665 1.063226 D20 178.435743 178.352914 178.463638 178.741669 179.208530 D21 178.650656 179.234987 -179.895944 -179.031417 -178.740605 D22 -2.384221 -2.136131 -1.471269 -0.664174 -0.054505 D23 0.964690 0.556376 -0.141406 -0.868763 -1.118935 D24 179.929814 179.185259 178.283270 177.498480 177.567164 D25 0.395346 0.223822 -0.035230 -0.328057 -0.431254 D26 179.779759 179.590477 179.398175 179.259016 179.365833 D27 -178.961006 -178.647628 -178.375485 -178.266642 -178.610523 D28 0.423408 0.719027 1.057920 1.320432 1.186564 D29 0.113840 0.051706 -0.048055 -0.152904 -0.191212 D30 179.968388 179.986713 179.998912 -179.991900 -179.984175 D31 -179.261384 -179.305378 -179.472650 -179.733247 -179.984786 D32 0.593164 0.629630 0.574316 0.427756 0.222251 D33 -0.072620 -0.016000 0.035022 0.108709 0.136713 D34 -179.864111 -179.633340 -179.387448 -179.185615 -179.249694 D35 -179.933169 -179.953694 179.990001 179.954406 179.938322 D36 0.275339 0.428967 0.567531 0.660082 0.551916 D37 179.936995 179.872713 179.933063 179.955693 -179.966318 D38 -0.054182 -0.122855 -0.059850 -0.044902 0.037210 D39 -0.208668 -0.192449 -0.019768 0.117769 0.242671 D40 179.800155 179.811984 179.987320 -179.882826 -179.753801 D41 -0.477640 -0.295418 0.061500 0.417006 0.541243 D42 -179.437172 -178.920225 -178.365240 -177.963034 -178.166509 D43 179.308477 179.312163 179.469537 179.694317 179.913609 D44 0.348945 0.687355 1.042798 1.314276 1.205856 D45 59.708031 59.728648 59.707521 59.670790 59.640209 D46 -179.953180 -179.938055 -179.960756 -179.993484 179.979638 D47 -59.615008 -59.604675 -59.632740 -59.670743 -59.695131 D48 -120.283177 -120.266935 -120.285418 -120.329803 -120.356276 D49 0.055613 0.066361 0.046305 0.005923 -0.016847 D50 120.393785 120.399741 120.374320 120.328665 120.308383 D51 0.561612 0.509463 0.418056 0.292731 0.200774 D52 -178.518022 -178.502511 -178.501207 -178.523555 -178.565051 D53 -178.783766 -178.817466 -178.973564 -179.227928 -179.482956 D54 2.136600 2.170560 2.107172 1.955786 1.751219 D55 -0.260572 -0.205713 -0.169930 -0.136879 -0.152730 D56 179.651262 179.892157 -179.852100 -179.647718 -179.708195 D57 178.819497 178.806929 178.749901 178.680312 178.614095 D58 -1.268669 -1.095201 -0.932268 -0.830527 -0.941370 D59 -29.075524 -28.506990 -28.824521 -27.948337 -27.900236 D60 90.525857 91.091937 90.762925 91.648476 91.697443 D61 -149.898019 -149.341833 -149.671719 -148.806671 -148.773713 D62 151.875281 152.514299 152.294170 153.279340 153.383020 D63 -88.523339 -87.886774 -88.118384 -87.123846 -87.019301 D64 31.052785 31.679456 31.446972 32.421006 32.509543 D65 -0.678489 -0.488412 -0.102365 0.338160 0.568838 D66 -179.815152 -179.280196 -178.677719 -178.199959 -178.329190 D67 179.409503 179.413913 179.580543 179.850479 -179.873909 D68 0.272841 0.622129 1.005189 1.312360 1.228063 31 Eigenvalues -- -0.456382 R1 1.402654 R2 1.387241 R3 1.081177 R4 1.487967 R5 1.402545 R6 1.403149 R7 1.406406 R8 1.386560 R9 1.080784 R10 1.396848 R11 1.082592 R12 1.398188 R13 1.494200 R14 1.382506 R15 1.082491 R16 1.080853 R17 1.216972 R18 1.516475 R19 1.093121 R20 1.087799 R21 1.093129 R22 1.395150 R23 1.084811 R24 1.394952 R25 1.506239 R26 1.387406 R27 1.084778 R28 1.081049 R29 1.091573 R30 1.094800 R31 1.091531 A1 121.739624 A2 120.454408 A3 117.805699 A4 121.819352 A5 116.416718 A6 121.763454 A7 121.675095 A8 121.674143 A9 116.650695 A10 121.713806 A11 120.383523 A12 117.902669 A13 120.988561 A14 118.604050 A15 120.407389 A16 117.865433 A17 123.099838 A18 119.034728 A19 121.019016 A20 118.389767 A21 120.591215 A22 121.762484 A23 120.291841 A24 117.945668 A25 120.709458 A26 118.935477 A27 120.355064 A28 110.957126 A29 108.703983 A30 110.948696 A31 109.395211 A32 107.417451 A33 109.393558 A34 121.448706 A35 119.045626 A36 119.505525 A37 117.205850 A38 121.385207 A39 121.399769 A40 121.458873 A41 119.511697 A42 119.029261 A43 121.729272 A44 120.445666 A45 117.824625 A46 111.418387 A47 110.970133 A48 111.416837 A49 107.342038 A50 108.156141 A51 107.343589 D1 -179.897893 D2 -0.144550 D3 -0.091094 D4 179.662250 D5 -0.088888 D6 179.772792 D7 -179.900602 D8 -0.038922 D9 -0.000005 D10 -179.903156 D11 -179.740191 D12 0.356658 D13 0.142144 D14 -179.612296 D15 179.895637 D16 0.141196 D17 -179.930694 D18 0.086931 D19 -0.022915 D20 179.994710 D21 179.935096 D22 -0.034878 D23 0.027316 D24 -179.942658 D25 0.005192 D26 -179.996398 D27 179.987988 D28 -0.013602 D29 0.009103 D30 179.993004 D31 -179.989279 D32 -0.005377 D33 -0.004758 D34 179.981393 D35 -179.989333 D36 -0.003182 D37 179.973342 D38 -0.035305 D39 -0.042936 D40 179.948417 D41 -0.014034 D42 179.956617 D43 -179.999880 D44 -0.029229 D45 59.648411 D46 179.986642 D47 -59.682365 D48 -120.360204 D49 -0.021973 D50 120.309020 D51 0.319089 D52 -178.593853 D53 -179.541967 D54 1.545091 D55 -0.321509 D56 179.527502 D57 178.591264 D58 -1.559724 D59 -30.304026 D60 89.249822 D61 -151.195399 D62 150.828652 D63 -89.617500 D64 29.937280 D65 0.093802 D66 179.854426 D67 -179.755921 D68 0.004703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057365 0.391951 1.957054 2 6 0 0.074801 -0.036497 1.248484 3 6 0 1.425344 -0.067693 1.872267 4 6 0 1.632283 0.330593 3.201693 5 6 0 2.890654 0.303186 3.783329 6 6 0 4.007332 -0.125121 3.061686 7 6 0 3.814704 -0.524445 1.735652 8 6 0 2.558842 -0.495974 1.158310 9 1 0 2.466888 -0.814889 0.129679 10 1 0 4.674359 -0.857652 1.168421 11 6 0 5.383824 -0.173527 3.640961 12 8 0 6.326414 -0.554994 2.972359 13 6 0 5.590375 0.261213 5.079026 14 1 0 4.996711 -0.352023 5.761975 15 1 0 6.644841 0.159553 5.326159 16 1 0 5.282809 1.300509 5.221152 17 1 0 2.992768 0.621638 4.812972 18 1 0 0.803155 0.670691 3.805824 19 6 0 -2.316079 0.418394 1.374493 20 6 0 -2.514626 0.020547 0.052093 21 6 0 -1.394986 -0.411880 -0.658756 22 6 0 -0.135045 -0.439245 -0.078502 23 1 0 0.691198 -0.787374 -0.682484 24 1 0 -1.507939 -0.737073 -1.687461 25 6 0 -3.876484 0.079361 -0.588718 26 1 0 -4.669649 -0.069492 0.146308 27 1 0 -4.046303 1.053120 -1.059400 28 1 0 -3.984960 -0.680511 -1.364778 29 1 0 -3.162392 0.754351 1.964156 30 1 0 -0.971166 0.711600 2.986295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402654 0.000000 3 C 2.526323 1.487967 0.000000 4 C 2.964304 2.524982 1.403149 0.000000 5 C 4.350863 3.803926 2.436563 1.386560 0.000000 6 C 5.209484 4.331323 2.843356 2.422423 1.396848 7 C 4.962444 3.802933 2.436457 2.764657 2.394122 8 C 3.808327 2.527787 1.406406 2.391054 2.763961 9 H 4.149231 2.753125 2.163268 3.383188 3.844323 10 H 5.919131 4.672969 3.416948 3.847123 3.371482 11 C 6.681634 5.824814 4.336939 3.810664 2.542327 12 O 7.513171 6.505632 5.046598 4.782439 3.632987 13 C 7.345492 6.721848 5.266779 4.381288 2.994844 14 H 7.189072 6.685533 5.288225 4.282567 2.963075 15 H 8.410045 7.735069 6.262919 5.446866 4.061389 16 H 7.188715 6.685284 5.288387 4.283140 2.963848 17 H 4.961109 4.653305 3.402901 2.128813 1.082592 18 H 2.637647 2.751473 2.161243 1.080784 2.119721 19 C 1.387241 2.437029 3.805563 4.351544 5.738103 20 C 2.427019 2.853022 4.340988 5.216604 6.574119 21 C 2.757280 2.436955 3.805103 4.961722 6.213706 22 C 2.384334 1.402545 2.525543 3.804705 4.961834 23 H 3.378675 2.161573 2.753846 4.149979 5.096117 24 H 3.841901 3.408173 4.660889 5.908023 7.096428 25 C 3.811312 4.359058 5.847004 6.691550 8.059717 26 H 4.066980 4.870902 6.334657 7.014969 8.397915 27 H 4.297660 4.847379 6.307917 7.136196 8.493278 28 H 4.555826 4.870888 6.334461 7.309474 8.645503 29 H 2.136006 3.408378 4.661708 4.969907 6.336584 30 H 1.081177 2.161870 2.755288 2.639982 3.964305 6 7 8 9 10 6 C 0.000000 7 C 1.398188 0.000000 8 C 2.420433 1.382506 0.000000 9 H 3.383106 2.116628 1.080853 0.000000 10 H 2.136816 1.082491 2.146236 2.440029 0.000000 11 C 1.494200 2.493087 3.774659 4.609659 2.661732 12 O 2.360278 2.799833 4.181968 4.800449 2.464767 13 C 2.593249 3.866318 5.013536 5.950647 4.169386 14 H 2.884773 4.199779 5.211301 6.191688 4.632527 15 H 3.487884 4.622691 5.873336 6.738563 4.712143 16 H 2.884884 4.199344 5.210953 6.190913 4.631684 17 H 2.157311 3.385111 3.846284 4.926803 4.277710 18 H 3.384347 3.844917 3.384209 4.299883 4.927266 19 C 6.567157 6.213363 4.964641 5.093852 7.108937 20 C 7.184344 6.572046 5.218293 5.051678 7.327955 21 C 6.565741 5.734695 4.352190 3.962085 6.354073 22 C 5.207566 4.347290 2.964785 2.637139 4.986006 23 H 5.045209 3.958889 2.638471 1.952804 4.392763 24 H 7.303909 6.331938 4.969431 4.371190 6.811124 25 C 8.690328 8.057397 6.693021 6.446250 8.779661 26 H 9.153825 8.643913 7.311437 7.175378 9.432730 27 H 9.123192 8.490963 7.137637 6.879318 9.201314 28 H 9.153074 8.394747 7.015794 6.624032 9.023984 29 H 7.306365 7.096999 5.911447 6.125080 8.040299 30 H 5.048883 5.098672 4.154602 4.723413 6.135077 11 12 13 14 15 11 C 0.000000 12 O 1.216972 0.000000 13 C 1.516475 2.376131 0.000000 14 H 2.163428 3.096977 1.093121 0.000000 15 H 2.130962 2.480393 1.087799 1.779881 0.000000 16 H 2.163328 3.096623 1.093129 1.762158 1.779870 17 H 2.779037 3.985663 2.635954 2.421654 3.716789 18 H 4.660731 5.718685 4.970532 4.739027 6.057885 19 C 8.048339 8.842700 8.732714 8.562735 9.796976 20 C 8.677738 9.328621 9.540388 9.442549 10.570284 21 C 8.030980 8.533785 9.064793 9.059975 10.039151 22 C 6.660550 7.146440 7.737647 7.775198 8.691132 23 H 6.410127 6.720680 7.635213 7.762604 8.511541 24 H 8.729608 9.117245 9.857382 9.897112 10.791785 25 C 10.183685 10.825100 11.035298 10.920209 12.070231 26 H 10.644047 11.363787 11.388993 11.182756 12.445923 27 H 10.607796 11.244303 11.453076 11.414100 12.484966 28 H 10.634311 11.187088 11.580004 11.470350 12.588368 29 H 8.758449 9.631629 9.303576 9.067439 10.384539 30 H 6.449646 7.406694 6.901897 6.667176 7.986443 16 17 18 19 20 16 H 0.000000 17 H 2.423172 0.000000 18 H 4.739950 2.410635 0.000000 19 C 8.562593 6.328373 3.962909 0.000000 20 C 9.442322 7.304701 5.051816 1.395150 0.000000 21 C 9.060824 7.089453 5.092765 2.381568 1.394952 22 C 7.776002 5.902136 4.147308 2.757471 2.427111 23 H 7.764989 6.122302 4.720529 3.837805 3.386687 24 H 9.899238 8.022349 6.123653 3.371018 2.147896 25 C 10.915055 8.755509 6.446758 2.530613 1.506239 26 H 11.255325 8.998224 6.625066 2.699215 2.158960 27 H 11.248949 9.177115 6.879963 3.052930 2.155843 28 H 11.540816 9.410041 7.175438 3.390629 2.158909 29 H 9.067950 6.783757 4.373134 1.084811 2.148034 30 H 6.667353 4.365503 1.954870 2.119591 3.386645 21 22 23 24 25 21 C 0.000000 22 C 1.387406 0.000000 23 H 2.119841 1.081049 0.000000 24 H 1.084778 2.135951 2.418411 0.000000 25 C 2.530623 3.811514 4.650133 2.735655 0.000000 26 H 3.389509 4.555204 5.471831 3.715479 1.091573 27 H 3.055523 4.299680 5.096410 3.168998 1.094800 28 H 2.697887 4.066271 4.726880 2.498591 1.091531 29 H 3.370976 3.842128 4.922578 4.277367 2.735453 30 H 3.837737 3.378834 4.297711 4.922476 4.649873 26 27 28 29 30 26 H 0.000000 27 H 1.761406 0.000000 28 H 1.767915 1.761390 0.000000 29 H 2.501022 3.164245 3.717156 0.000000 30 H 4.728045 5.093206 5.472912 2.418278 0.000000 Symmetry turned off by external request. Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2434236 0.2019142 0.1856691 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.11005 -10.26247 -10.20407 -10.19594 -10.19241 Alpha occ. eigenvalues -- -10.19068 -10.18771 -10.18565 -10.18393 -10.18388 Alpha occ. eigenvalues -- -10.18352 -10.18308 -10.18038 -10.18015 -10.17612 Alpha occ. eigenvalues -- -10.17456 -1.04406 -0.88535 -0.86626 -0.80667 Alpha occ. eigenvalues -- -0.77123 -0.76520 -0.75613 -0.73903 -0.69800 Alpha occ. eigenvalues -- -0.64011 -0.63594 -0.60245 -0.59318 -0.56460 Alpha occ. eigenvalues -- -0.53433 -0.49412 -0.48850 -0.47867 -0.45835 Alpha occ. eigenvalues -- -0.44979 -0.44965 -0.44540 -0.44232 -0.43255 Alpha occ. eigenvalues -- -0.42495 -0.42304 -0.40192 -0.39885 -0.39670 Alpha occ. eigenvalues -- -0.37882 -0.37476 -0.36452 -0.35754 -0.35600 Alpha occ. eigenvalues -- -0.33936 -0.29248 -0.27206 -0.26517 -0.25725 Alpha occ. eigenvalues -- -0.23325 Alpha virt. eigenvalues -- -0.07720 -0.03543 -0.02080 -0.01157 -0.00470 Alpha virt. eigenvalues -- 0.00294 0.01240 0.01571 0.03096 0.03167 Alpha virt. eigenvalues -- 0.03506 0.04030 0.04175 0.04844 0.05167 Alpha virt. eigenvalues -- 0.05421 0.06080 0.06714 0.06897 0.07367 Alpha virt. eigenvalues -- 0.08212 0.08547 0.08858 0.09079 0.09358 Alpha virt. eigenvalues -- 0.10990 0.11077 0.11357 0.12127 0.12293 Alpha virt. eigenvalues -- 0.12682 0.13448 0.13929 0.13956 0.14352 Alpha virt. eigenvalues -- 0.14512 0.14890 0.15308 0.15571 0.15808 Alpha virt. eigenvalues -- 0.16143 0.16983 0.17458 0.17946 0.18241 Alpha virt. eigenvalues -- 0.18588 0.18974 0.19441 0.19827 0.19880 Alpha virt. eigenvalues -- 0.20200 0.20393 0.20719 0.21429 0.21563 Alpha virt. eigenvalues -- 0.21942 0.22389 0.22734 0.22911 0.23283 Alpha virt. eigenvalues -- 0.23539 0.23730 0.24299 0.24618 0.25013 Alpha virt. eigenvalues -- 0.25654 0.26306 0.27160 0.27484 0.27993 Alpha virt. eigenvalues -- 0.28439 0.28774 0.29355 0.29727 0.30735 Alpha virt. eigenvalues -- 0.31045 0.31604 0.32464 0.33147 0.33392 Alpha virt. eigenvalues -- 0.34018 0.34535 0.34840 0.35365 0.37067 Alpha virt. eigenvalues -- 0.37783 0.38470 0.40481 0.40728 0.41155 Alpha virt. eigenvalues -- 0.41794 0.42568 0.44645 0.44869 0.45450 Alpha virt. eigenvalues -- 0.46008 0.46246 0.47026 0.48309 0.50184 Alpha virt. eigenvalues -- 0.50224 0.50915 0.51327 0.51766 0.51915 Alpha virt. eigenvalues -- 0.52617 0.52714 0.53557 0.53953 0.54369 Alpha virt. eigenvalues -- 0.54877 0.55053 0.55574 0.55872 0.56153 Alpha virt. eigenvalues -- 0.56682 0.56729 0.58130 0.59110 0.59633 Alpha virt. eigenvalues -- 0.60048 0.60382 0.60874 0.61092 0.62205 Alpha virt. eigenvalues -- 0.63154 0.63605 0.64406 0.64989 0.65821 Alpha virt. eigenvalues -- 0.66331 0.66713 0.66976 0.67359 0.67902 Alpha virt. eigenvalues -- 0.68176 0.68951 0.69144 0.70311 0.70435 Alpha virt. eigenvalues -- 0.71345 0.71729 0.71932 0.72605 0.73817 Alpha virt. eigenvalues -- 0.74545 0.75448 0.76288 0.76847 0.77132 Alpha virt. eigenvalues -- 0.78181 0.79367 0.80092 0.80255 0.80911 Alpha virt. eigenvalues -- 0.81197 0.81377 0.82481 0.82993 0.83294 Alpha virt. eigenvalues -- 0.83841 0.84861 0.85293 0.85631 0.87405 Alpha virt. eigenvalues -- 0.87785 0.88265 0.88616 0.90032 0.91266 Alpha virt. eigenvalues -- 0.93373 0.94168 0.94531 0.96805 0.97758 Alpha virt. eigenvalues -- 0.99564 1.00166 1.00747 1.02139 1.04195 Alpha virt. eigenvalues -- 1.04383 1.05219 1.05775 1.07923 1.08619 Alpha virt. eigenvalues -- 1.09266 1.10157 1.10658 1.11752 1.12868 Alpha virt. eigenvalues -- 1.13044 1.13242 1.14034 1.16893 1.17069 Alpha virt. eigenvalues -- 1.17470 1.19593 1.20207 1.21380 1.21652 Alpha virt. eigenvalues -- 1.23036 1.23617 1.24327 1.24575 1.27149 Alpha virt. eigenvalues -- 1.27856 1.28309 1.28920 1.30441 1.30636 Alpha virt. eigenvalues -- 1.31259 1.31805 1.33426 1.33626 1.34091 Alpha virt. eigenvalues -- 1.35462 1.37309 1.37695 1.38318 1.38608 Alpha virt. eigenvalues -- 1.40944 1.41876 1.42280 1.43471 1.44729 Alpha virt. eigenvalues -- 1.45239 1.48308 1.49718 1.50701 1.52729 Alpha virt. eigenvalues -- 1.55700 1.57254 1.57551 1.59927 1.61377 Alpha virt. eigenvalues -- 1.64473 1.65946 1.66470 1.69816 1.70551 Alpha virt. eigenvalues -- 1.71653 1.72322 1.73135 1.74019 1.75527 Alpha virt. eigenvalues -- 1.77146 1.77374 1.78584 1.79117 1.81428 Alpha virt. eigenvalues -- 1.81678 1.82301 1.83758 1.84794 1.86170 Alpha virt. eigenvalues -- 1.88015 1.90252 1.93121 1.95814 1.97113 Alpha virt. eigenvalues -- 1.97864 1.99678 2.03413 2.04274 2.06526 Alpha virt. eigenvalues -- 2.07734 2.14642 2.17406 2.20310 2.22380 Alpha virt. eigenvalues -- 2.23541 2.24076 2.25316 2.28346 2.31056 Alpha virt. eigenvalues -- 2.33752 2.34779 2.35023 2.36671 2.36727 Alpha virt. eigenvalues -- 2.38003 2.39164 2.42183 2.46407 2.49375 Alpha virt. eigenvalues -- 2.51269 2.55568 2.58521 2.61701 2.62241 Alpha virt. eigenvalues -- 2.64077 2.64618 2.65543 2.66234 2.68102 Alpha virt. eigenvalues -- 2.68606 2.70876 2.71597 2.72731 2.75063 Alpha virt. eigenvalues -- 2.76051 2.76103 2.77081 2.78183 2.78421 Alpha virt. eigenvalues -- 2.78796 2.79850 2.80809 2.86820 2.87491 Alpha virt. eigenvalues -- 2.88347 2.88816 2.90966 2.92191 2.92922 Alpha virt. eigenvalues -- 2.94083 2.95482 2.98238 2.99558 3.02234 Alpha virt. eigenvalues -- 3.04405 3.04987 3.07524 3.09035 3.09923 Alpha virt. eigenvalues -- 3.10411 3.12170 3.13571 3.13709 3.14778 Alpha virt. eigenvalues -- 3.15730 3.15792 3.16957 3.19148 3.21347 Alpha virt. eigenvalues -- 3.21605 3.24219 3.27270 3.28617 3.29611 Alpha virt. eigenvalues -- 3.30423 3.31252 3.32432 3.33783 3.34493 Alpha virt. eigenvalues -- 3.34660 3.36007 3.36625 3.37170 3.38042 Alpha virt. eigenvalues -- 3.38847 3.41263 3.43678 3.44858 3.45944 Alpha virt. eigenvalues -- 3.46333 3.47287 3.48627 3.49015 3.50334 Alpha virt. eigenvalues -- 3.51991 3.52789 3.53786 3.54965 3.55358 Alpha virt. eigenvalues -- 3.55777 3.56232 3.57022 3.57686 3.58188 Alpha virt. eigenvalues -- 3.59253 3.60956 3.61353 3.63120 3.64037 Alpha virt. eigenvalues -- 3.64983 3.65371 3.66282 3.67115 3.67570 Alpha virt. eigenvalues -- 3.68632 3.70480 3.72466 3.73018 3.75143 Alpha virt. eigenvalues -- 3.76859 3.77699 3.78770 3.79487 3.80117 Alpha virt. eigenvalues -- 3.82677 3.82887 3.83653 3.84556 3.87438 Alpha virt. eigenvalues -- 3.90016 3.90660 3.92179 3.94399 3.99082 Alpha virt. eigenvalues -- 4.00207 4.02248 4.05480 4.06822 4.08190 Alpha virt. eigenvalues -- 4.09614 4.11864 4.14050 4.15343 4.17108 Alpha virt. eigenvalues -- 4.17938 4.19584 4.22167 4.26255 4.27634 Alpha virt. eigenvalues -- 4.30332 4.31463 4.38399 4.47267 4.55892 Alpha virt. eigenvalues -- 4.56781 4.67481 4.67709 4.73602 4.81581 Alpha virt. eigenvalues -- 4.83376 4.86566 5.08502 5.18698 5.30038 Alpha virt. eigenvalues -- 5.32361 5.41625 6.05753 6.82107 6.88322 Alpha virt. eigenvalues -- 7.05734 7.25507 7.30320 23.62747 23.78600 Alpha virt. eigenvalues -- 23.92174 23.94541 23.99052 24.01726 24.05466 Alpha virt. eigenvalues -- 24.06776 24.11236 24.13354 24.17885 24.20212 Alpha virt. eigenvalues -- 24.22938 24.24754 24.31569 50.06287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.665613 0.548316 -0.120806 0.205401 0.138757 -0.160964 2 C 0.548316 5.014892 0.588874 -0.155742 -0.069746 -0.166604 3 C -0.120806 0.588874 5.242414 0.561955 -0.102097 -0.701722 4 C 0.205401 -0.155742 0.561955 5.647912 1.046874 -0.237808 5 C 0.138757 -0.069746 -0.102097 1.046874 5.910824 0.060842 6 C -0.160964 -0.166604 -0.701722 -0.237808 0.060842 6.469993 7 C -0.147795 -0.104876 -0.121599 -0.325433 -0.424980 0.516472 8 C -0.460511 -0.174068 0.557005 -0.244511 -0.437101 -0.095288 9 H 0.001135 -0.005378 -0.040353 0.014216 0.000064 0.005527 10 H 0.000775 0.005465 0.028747 -0.001719 0.005344 -0.049937 11 C -0.020293 -0.003583 -0.149060 0.068338 0.538689 -0.295876 12 O 0.000347 -0.000088 0.033018 -0.012046 -0.127271 -0.026649 13 C 0.001537 -0.000973 0.039307 0.040346 -0.015349 0.015262 14 H -0.000158 0.000148 0.002154 0.002701 0.004041 0.000583 15 H -0.000004 -0.000071 -0.001404 -0.003643 -0.009606 -0.013628 16 H -0.000060 0.000335 0.003141 0.003559 0.004791 -0.001493 17 H 0.001551 0.005014 0.041811 -0.003402 0.396921 -0.098520 18 H 0.007335 -0.005330 -0.041166 0.381968 -0.036850 0.012627 19 C 0.781921 -0.150257 -0.104358 0.163482 0.071743 -0.022024 20 C 0.001390 -0.311604 -0.109197 -0.056691 -0.002428 -0.019351 21 C -0.283344 -0.169520 -0.083479 -0.160860 -0.041555 0.006893 22 C -0.152713 0.565201 -0.143911 -0.367978 -0.119133 -0.055062 23 H 0.018731 -0.036737 0.002370 0.004283 0.001048 -0.003055 24 H -0.002354 0.034591 0.007486 0.001658 0.000077 0.000058 25 C 0.001134 -0.085951 -0.008898 -0.010851 -0.001098 0.000039 26 H 0.010764 0.001462 0.000298 -0.000116 0.000002 -0.000001 27 H -0.000463 0.007699 0.000297 0.000121 0.000000 0.000003 28 H -0.002260 0.001082 0.000330 0.000047 0.000003 -0.000000 29 H 0.000914 0.034991 0.007267 -0.000354 -0.000229 0.000032 30 H 0.384880 -0.034926 0.001933 -0.009937 -0.010085 -0.002245 7 8 9 10 11 12 1 C -0.147795 -0.460511 0.001135 0.000775 -0.020293 0.000347 2 C -0.104876 -0.174068 -0.005378 0.005465 -0.003583 -0.000088 3 C -0.121599 0.557005 -0.040353 0.028747 -0.149060 0.033018 4 C -0.325433 -0.244511 0.014216 -0.001719 0.068338 -0.012046 5 C -0.424980 -0.437101 0.000064 0.005344 0.538689 -0.127271 6 C 0.516472 -0.095288 0.005527 -0.049937 -0.295876 -0.026649 7 C 5.589841 0.857384 -0.046165 0.396649 -0.248649 0.104765 8 C 0.857384 5.887471 0.407756 -0.022206 -0.114174 0.067461 9 H -0.046165 0.407756 0.599113 -0.005909 -0.001082 0.000186 10 H 0.396649 -0.022206 -0.005909 0.532883 -0.032056 0.008779 11 C -0.248649 -0.114174 -0.001082 -0.032056 5.969929 0.143166 12 O 0.104765 0.067461 0.000186 0.008779 0.143166 8.281173 13 C -0.108606 -0.006642 -0.000182 0.005012 -0.205384 -0.011298 14 H 0.005539 0.001232 -0.000000 -0.000000 -0.042355 0.002626 15 H 0.001256 0.000091 -0.000001 -0.000019 -0.035897 0.003873 16 H 0.006438 0.001202 -0.000000 -0.000001 -0.042953 0.002583 17 H 0.014061 -0.002318 0.000130 -0.000423 -0.010511 0.000219 18 H 0.001086 0.008971 -0.000572 0.000104 -0.003830 0.000012 19 C -0.046036 -0.154674 0.000922 -0.000083 0.001593 -0.000027 20 C -0.003433 -0.075167 -0.002347 0.000124 -0.002067 -0.000001 21 C 0.095604 0.187572 -0.007956 0.000055 0.002121 -0.000089 22 C 0.149114 0.157732 -0.005644 0.003585 -0.008119 -0.000201 23 H -0.011871 -0.010229 0.003732 0.000031 -0.000266 0.000002 24 H -0.000347 -0.000116 0.000063 0.000000 0.000003 0.000000 25 C 0.001168 -0.003642 -0.000185 0.000001 -0.000017 -0.000000 26 H 0.000002 0.000040 -0.000000 0.000000 -0.000000 -0.000000 27 H 0.000003 0.000130 0.000000 0.000000 0.000000 -0.000000 28 H -0.000001 -0.000132 0.000000 -0.000000 -0.000000 0.000000 29 H 0.000067 0.001541 -0.000000 0.000000 -0.000002 0.000000 30 H 0.001572 0.004176 0.000078 -0.000000 0.000060 0.000000 13 14 15 16 17 18 1 C 0.001537 -0.000158 -0.000004 -0.000060 0.001551 0.007335 2 C -0.000973 0.000148 -0.000071 0.000335 0.005014 -0.005330 3 C 0.039307 0.002154 -0.001404 0.003141 0.041811 -0.041166 4 C 0.040346 0.002701 -0.003643 0.003559 -0.003402 0.381968 5 C -0.015349 0.004041 -0.009606 0.004791 0.396921 -0.036850 6 C 0.015262 0.000583 -0.013628 -0.001493 -0.098520 0.012627 7 C -0.108606 0.005539 0.001256 0.006438 0.014061 0.001086 8 C -0.006642 0.001232 0.000091 0.001202 -0.002318 0.008971 9 H -0.000182 -0.000000 -0.000001 -0.000000 0.000130 -0.000572 10 H 0.005012 -0.000000 -0.000019 -0.000001 -0.000423 0.000104 11 C -0.205384 -0.042355 -0.035897 -0.042953 -0.010511 -0.003830 12 O -0.011298 0.002626 0.003873 0.002583 0.000219 0.000012 13 C 5.549509 0.390960 0.442391 0.389950 -0.016613 0.001786 14 H 0.390960 0.550172 -0.021614 -0.034534 -0.000818 -0.000008 15 H 0.442391 -0.021614 0.509771 -0.021582 0.000088 -0.000001 16 H 0.389950 -0.034534 -0.021582 0.550007 -0.000844 -0.000007 17 H -0.016613 -0.000818 0.000088 -0.000844 0.587887 -0.007027 18 H 0.001786 -0.000008 -0.000001 -0.000007 -0.007027 0.603633 19 C -0.000450 -0.000011 0.000001 -0.000003 0.000064 -0.007791 20 C 0.000010 -0.000002 -0.000000 0.000001 0.000031 -0.000864 21 C -0.000251 0.000004 -0.000000 0.000003 -0.000040 -0.000025 22 C 0.000599 0.000063 -0.000018 0.000079 0.000793 0.002808 23 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000075 24 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 25 C -0.000015 -0.000000 -0.000000 0.000000 -0.000002 -0.000128 26 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 28 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000066 30 H -0.000008 -0.000000 -0.000000 -0.000000 0.000061 0.003329 19 20 21 22 23 24 1 C 0.781921 0.001390 -0.283344 -0.152713 0.018731 -0.002354 2 C -0.150257 -0.311604 -0.169520 0.565201 -0.036737 0.034591 3 C -0.104358 -0.109197 -0.083479 -0.143911 0.002370 0.007486 4 C 0.163482 -0.056691 -0.160860 -0.367978 0.004283 0.001658 5 C 0.071743 -0.002428 -0.041555 -0.119133 0.001048 0.000077 6 C -0.022024 -0.019351 0.006893 -0.055062 -0.003055 0.000058 7 C -0.046036 -0.003433 0.095604 0.149114 -0.011871 -0.000347 8 C -0.154674 -0.075167 0.187572 0.157732 -0.010229 -0.000116 9 H 0.000922 -0.002347 -0.007956 -0.005644 0.003732 0.000063 10 H -0.000083 0.000124 0.000055 0.003585 0.000031 0.000000 11 C 0.001593 -0.002067 0.002121 -0.008119 -0.000266 0.000003 12 O -0.000027 -0.000001 -0.000089 -0.000201 0.000002 0.000000 13 C -0.000450 0.000010 -0.000251 0.000599 -0.000001 0.000000 14 H -0.000011 -0.000002 0.000004 0.000063 -0.000000 -0.000000 15 H 0.000001 -0.000000 -0.000000 -0.000018 0.000000 0.000000 16 H -0.000003 0.000001 0.000003 0.000079 -0.000000 -0.000000 17 H 0.000064 0.000031 -0.000040 0.000793 -0.000000 0.000000 18 H -0.007791 -0.000864 -0.000025 0.002808 0.000075 -0.000000 19 C 5.466606 0.539179 -0.232315 -0.217893 0.002849 0.012622 20 C 0.539179 5.171320 0.480494 -0.013320 0.012765 -0.087490 21 C -0.232315 0.480494 5.508706 0.754134 -0.054038 0.380593 22 C -0.217893 -0.013320 0.754134 5.427171 0.390162 0.001076 23 H 0.002849 0.012765 -0.054038 0.390162 0.603074 -0.007188 24 H 0.012622 -0.087490 0.380593 0.001076 -0.007188 0.590448 25 C -0.067488 0.107817 -0.031397 -0.007244 0.001764 -0.015117 26 H 0.024103 -0.096876 -0.010004 -0.002231 0.000025 -0.000139 27 H -0.015631 0.032913 -0.011598 0.000024 0.000008 0.000756 28 H -0.009103 -0.098709 0.023232 0.010449 -0.000064 0.003859 29 H 0.380647 -0.086628 0.010661 -0.001278 0.000117 -0.000469 30 H -0.051223 0.010771 0.003987 0.016016 -0.000616 0.000118 25 26 27 28 29 30 1 C 0.001134 0.010764 -0.000463 -0.002260 0.000914 0.384880 2 C -0.085951 0.001462 0.007699 0.001082 0.034991 -0.034926 3 C -0.008898 0.000298 0.000297 0.000330 0.007267 0.001933 4 C -0.010851 -0.000116 0.000121 0.000047 -0.000354 -0.009937 5 C -0.001098 0.000002 0.000000 0.000003 -0.000229 -0.010085 6 C 0.000039 -0.000001 0.000003 -0.000000 0.000032 -0.002245 7 C 0.001168 0.000002 0.000003 -0.000001 0.000067 0.001572 8 C -0.003642 0.000040 0.000130 -0.000132 0.001541 0.004176 9 H -0.000185 -0.000000 0.000000 0.000000 -0.000000 0.000078 10 H 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000017 -0.000000 0.000000 -0.000000 -0.000002 0.000060 12 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 C -0.000015 0.000000 0.000000 0.000000 0.000000 -0.000008 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H -0.000002 -0.000000 -0.000000 0.000000 0.000000 0.000061 18 H -0.000128 0.000000 0.000000 -0.000000 0.000066 0.003329 19 C -0.067488 0.024103 -0.015631 -0.009103 0.380647 -0.051223 20 C 0.107817 -0.096876 0.032913 -0.098709 -0.086628 0.010771 21 C -0.031397 -0.010004 -0.011598 0.023232 0.010661 0.003987 22 C -0.007244 -0.002231 0.000024 0.010449 -0.001278 0.016016 23 H 0.001764 0.000025 0.000008 -0.000064 0.000117 -0.000616 24 H -0.015117 -0.000139 0.000756 0.003859 -0.000469 0.000118 25 C 5.331545 0.438980 0.340753 0.441727 -0.015159 0.001715 26 H 0.438980 0.563951 -0.032272 -0.025770 0.003834 -0.000065 27 H 0.340753 -0.032272 0.565646 -0.031942 0.000771 0.000008 28 H 0.441727 -0.025770 -0.031942 0.563078 -0.000142 0.000025 29 H -0.015159 0.003834 0.000771 -0.000142 0.591444 -0.007289 30 H 0.001715 -0.000065 0.000008 0.000025 -0.007289 0.607020 Mulliken charges: 1 1 C -0.418774 2 C 0.667385 3 C 0.609644 4 C -0.551770 5 C -0.782492 6 C 0.861898 7 C -0.151228 8 C -0.338983 9 H 0.082854 10 H 0.124798 11 C 0.492273 12 O -0.470539 13 C -0.510900 14 H 0.139278 15 H 0.150016 16 H 0.139388 17 H 0.091887 18 H 0.079797 19 C -0.366365 20 C 0.609362 21 C -0.367587 22 C -0.384260 23 H 0.083033 24 H 0.079814 25 C -0.419448 26 H 0.124012 27 H 0.142772 28 H 0.124290 29 H 0.079199 30 H 0.080646 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.338128 2 C 0.667385 3 C 0.609644 4 C -0.471973 5 C -0.690606 6 C 0.861898 7 C -0.026430 8 C -0.256130 11 C 0.492273 12 O -0.470539 13 C -0.082217 19 C -0.287166 20 C 0.609362 21 C -0.287773 22 C -0.301227 25 C -0.028374 Electronic spatial extent (au): = 7841.5286 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0228 Y= 0.9268 Z= 0.5844 Tot= 4.1693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.3603 YY= -98.3467 ZZ= -78.7606 XY= 3.9855 XZ= -1.6059 YZ= 6.7941 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5378 YY= -0.5242 ZZ= 19.0619 XY= 3.9855 XZ= -1.6059 YZ= 6.7941 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -621.3555 YYY= 16.0434 ZZZ= -439.2490 XYY= -129.6350 XXY= 44.0728 XXZ= -213.3861 XZZ= -89.3849 YZZ= 24.5123 YYZ= -182.6823 XYZ= 18.6800 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8314.0250 YYYY= -212.0322 ZZZZ= -3344.8027 XXXY= 350.0700 XXXZ= -2330.8603 YYYX= 114.1402 YYYZ= -44.3107 ZZZX= -1591.3407 ZZZY= 32.6833 XXYY= -1180.5340 XXZZ= -1611.1057 YYZZ= -679.1110 XXYZ= 122.7806 YYXZ= -650.4668 ZZXY= 102.2255 N-N= 9.523099747949D+02 E-N=-3.427572506949D+03 KE= 6.526378136722D+02 B after Tr= -1.975098 -0.752865 3.720547 Rot= 0.173989 0.870047 -0.000110 0.461244 Ang= 159.96 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,7,A9,8,D8,0 O,11,B11,6,A10,7,D9,0 C,11,B12,6,A11,7,D10,0 H,13,B13,11,A12,6,D11,0 H,13,B14,11,A13,6,D12,0 H,13,B15,11,A14,6,D13,0 H,5,B16,4,A15,3,D14,0 H,4,B17,3,A16,8,D15,0 C,1,B18,2,A17,3,D16,0 C,19,B19,1,A18,2,D17,0 C,20,B20,19,A19,1,D18,0 C,2,B21,1,A20,19,D19,0 H,22,B22,2,A21,3,D20,0 H,21,B23,22,A22,2,D21,0 C,20,B24,21,A23,22,D22,0 H,25,B25,20,A24,21,D23,0 H,25,B26,20,A25,21,D24,0 H,25,B27,20,A26,21,D25,0 H,19,B28,20,A27,21,D26,0 H,1,B29,19,A28,20,D27,0 Variables: B1=1.40265415 B2=1.48796729 B3=1.40314947 B4=1.38655975 B5=1.39684793 B6=1.39818826 B7=1.38250634 B8=1.08085297 B9=1.08249094 B10=1.4942002 B11=1.21697179 B12=1.51647473 B13=1.09312121 B14=1.08779943 B15=1.09312914 B16=1.08259155 B17=1.08078351 B18=1.38724101 B19=1.39515012 B20=1.39495199 B21=1.40254498 B22=1.0810488 B23=1.08477838 B24=1.5062391 B25=1.09157295 B26=1.09480037 B27=1.09153148 B28=1.08481053 B29=1.08117674 A1=121.81935227 A2=121.67509528 A3=121.7138057 A4=120.98856089 A5=117.86543272 A6=121.01901616 A7=117.94566839 A8=118.38976703 A9=119.03472782 A10=120.70945821 A11=118.93547689 A12=110.95712629 A13=108.70398347 A14=110.94869636 A15=118.60404996 A16=120.38352267 A17=121.73962357 A18=121.44870596 A19=117.20585049 A20=116.41671849 A21=120.44566639 A22=119.02926101 A23=121.39976946 A24=111.41838653 A25=110.97013291 A26=111.4168374 A27=119.50552534 A28=117.80569872 D1=0. D2=-179.93069449 D3=0.00519214 D4=0.00910312 D5=-0.00475776 D6=179.95661744 D7=179.98139329 D8=-179.98933289 D9=-0.04293613 D10=179.94841738 D11=59.64841054 D12=179.98664188 D13=-59.68236507 D14=-179.99639756 D15=179.99470976 D16=-179.8978933 D17=-0.08888774 D18=0.31908927 D19=-0.14454995 D20=0.14119628 D21=-179.75592094 D22=178.59126444 D23=150.82865222 D24=-89.6175 D25=29.93727968 D26=-179.54196667 D27=-179.90060225 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\C15H14O1\BESSELMAN\02-J an-2025\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Co nnectivity\\C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetopheno ne\\0,1\C,-1.0573650703,0.3919505231,1.9570538527\C,0.0748008489,-0.03 64967836,1.2484835396\C,1.4253442147,-0.0676926271,1.8722672309\C,1.63 22826223,0.3305926534,3.2016933376\C,2.8906535103,0.3031856676,3.78332 85476\C,4.0073315493,-0.1251207563,3.0616860375\C,3.8147035498,-0.5244 44657,1.735652375\C,2.5588416858,-0.4959741418,1.158310028\H,2.4668880 935,-0.8148888984,0.1296793542\H,4.6743592598,-0.857652178,1.168420998 \C,5.3838242332,-0.1735273497,3.6409605114\O,6.3264137346,-0.554994152 4,2.9723586546\C,5.5903747714,0.2612132071,5.0790262676\H,4.9967107123 ,-0.3520225408,5.7619749312\H,6.6448405992,0.1595534671,5.3261592445\H ,5.2828088017,1.3005085769,5.2211516212\H,2.9927680048,0.6216377117,4. 8129718762\H,0.8031549399,0.6706908326,3.8058237057\C,-2.3160791454,0. 4183943019,1.3744929244\C,-2.5146255228,0.0205471969,0.0520932585\C,-1 .3949863711,-0.4118797821,-0.6587556202\C,-0.1350451608,-0.4392447996, -0.0785021816\H,0.6911980861,-0.7873741638,-0.6824844224\H,-1.50793851 29,-0.7370731561,-1.6874612277\C,-3.8764838553,0.0793605391,-0.5887180 349\H,-4.6696488136,-0.0694924954,0.1463082379\H,-4.0463026239,1.05312 03633,-1.059399723\H,-3.9849597769,-0.6805107934,-1.3647782834\H,-3.16 23915509,0.754351158,1.9641556987\H,-0.9711657715,0.7115995033,2.98629 50066\\Version=ES64L-G16RevC.01\HF=-655.4563789,-655.4572509,-655.4585 032,-655.4591149,-655.4588052,-655.4578047,-655.4565506,-655.4556755,- 655.4556773,-655.4565745,-655.4578337,-655.4588245,-655.4591087,-655.4 58488,-655.457224,-655.4563853,-655.4572416,-655.4585017,-655.4591118, -655.4588047,-655.4578097,-655.4565511,-655.455668,-655.4556793,-655.4 56573,-655.4578236,-655.4588188,-655.4591083,-655.4584842,-655.4572246 ,-655.4563824\RMSD=5.514e-09,3.902e-09,8.170e-09,7.349e-09,8.512e-09,8 .283e-09,6.336e-09,6.360e-09,9.458e-09,7.587e-09,6.951e-09,4.589e-09,6 .105e-09,4.269e-09,3.722e-09,9.896e-09,4.149e-09,8.843e-09,7.374e-09,4 .769e-09,4.559e-09,3.729e-09,6.767e-09,4.244e-09,4.649e-09,4.726e-09,3 .922e-09,9.070e-09,4.092e-09,2.673e-09,8.110e-09\PG=C01 [X(C15H14O1)]\ \@ The archive entry for this job was punched. CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 2 days 13 hours 37 minutes 44.4 seconds. Elapsed time: 2 days 14 hours 10 minutes 56.6 seconds. File lengths (MBytes): RWF= 185 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 06:08:51 2025.